From 1c5710099d2df31ba34ac82e047ddb2f9d28d1b4 Mon Sep 17 00:00:00 2001 From: Andrew Jewett Date: Tue, 3 Dec 2024 03:26:11 -0500 Subject: [PATCH] corrected the impropers in oplsaa.lt. (I commented out the "allenes improper" interactions because they were causing trouble. The were not in the original 2008 version of OPLSAA, so they are a lower priority. I will revisit them later.) --- .../moltemplate_files/benzene.lt | 28 +- .../moltemplate_files/oplsaa.lt | 10381 ---------------- .../butane/moltemplate_files/oplsaa.lt | 10381 ---------------- .../moltemplate_files/benzene.lt | 28 +- .../moltemplate_files/ethylene.lt | 16 +- .../moltemplate_files/oplsaa.lt | 10381 ---------------- .../moltemplate_files/benzene.lt | 28 +- .../moltemplate_files/ethylene.lt | 16 +- .../moltemplate_files/oplsaa.lt | 10381 ---------------- .../hexadecane/moltemplate_files/loplsaa.lt | 301 - .../hexadecane/moltemplate_files/oplsaa.lt | 10381 ---------------- .../star_polymer/moltemplate_files/loplsaa.lt | 301 - .../star_polymer/moltemplate_files/oplsaa.lt | 10381 ---------------- .../moltemplate_files/oplsaa.lt | 10381 ---------------- moltemplate/force_fields/oplsaa.lt | 40 +- 15 files changed, 82 insertions(+), 73343 deletions(-) delete mode 100644 examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/moltemplate_files/oplsaa.lt delete mode 100644 examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/oplsaa.lt delete mode 100644 examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa.lt delete mode 100644 examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/moltemplate_files/oplsaa.lt delete mode 100644 examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/loplsaa.lt delete mode 100644 examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa.lt delete mode 100644 examples/all_atom/force_field_OPLSAA/star_polymer/moltemplate_files/loplsaa.lt delete mode 100644 examples/all_atom/force_field_OPLSAA/star_polymer/moltemplate_files/oplsaa.lt delete mode 100644 examples/all_atom/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa.lt diff --git a/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/moltemplate_files/benzene.lt b/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/moltemplate_files/benzene.lt index 0d09b80..04c48b5 100644 --- a/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/moltemplate_files/benzene.lt +++ b/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/moltemplate_files/benzene.lt @@ -3,8 +3,8 @@ import "oplsaa.lt" # The "oplsaa.lt" file contains force-field parameters, atom type definitions, # partial charges, masses and bond-angle rules for the atoms in your system. # Note: -# Atom type @atom:145 corresponds to "Benzene C" -# Atom type @atom:146 corresponds to "Benzene H" +# Atom type @atom:145 corresponds to "C - CA | Benzene C" +# Atom type @atom:146 corresponds to "H - HA | Benzene H" @@ -13,18 +13,18 @@ Benzene inherits OPLSAA { # atom-id mol-id atom-type charge X Y Z # comment write("Data Atoms") { - $atom:c1 $mol @atom:145 0.00 -0.739 1.189 -0.00733 # @atom:145 <--> Benzene C - $atom:c2 $mol @atom:145 0.00 0.614 1.208 0.35167 # @atom:145 <--> Benzene C - $atom:c3 $mol @atom:145 0.00 1.353 0.019 0.35867 # @atom:145 <--> Benzene C - $atom:c4 $mol @atom:145 0.00 0.739 -1.189 0.00667 # @atom:145 <--> Benzene C - $atom:c5 $mol @atom:145 0.00 -0.614 -1.208 -0.35133 # @atom:145 <--> Benzene C - $atom:c6 $mol @atom:145 0.00 -1.353 -0.019 -0.35833 # @atom:145 <--> Benzene C - $atom:h1 $mol @atom:146 0.00 -1.309 2.106 -0.01233 # @atom:146 <--> Benzene H - $atom:h2 $mol @atom:146 0.00 1.088 2.14 0.62267 # @atom:146 <--> Benzene H - $atom:h3 $mol @atom:146 0.00 2.397 0.034 0.63467 # @atom:146 <--> Benzene H - $atom:h4 $mol @atom:146 0.00 1.309 -2.106 0.01267 # @atom:146 <--> Benzene H - $atom:h5 $mol @atom:146 0.00 -1.088 -2.14 -0.62233 # @atom:146 <--> Benzene H - $atom:h6 $mol @atom:146 0.00 -2.397 -0.034 -0.63533 # @atom:146 <--> Benzene H + $atom:c1 $mol @atom:145 0.00 -0.739 1.189 -0.00733 # @atom:145 --> C - CA | Benzene C + $atom:c2 $mol @atom:145 0.00 0.614 1.208 0.35167 # @atom:145 --> C - CA | Benzene C + $atom:c3 $mol @atom:145 0.00 1.353 0.019 0.35867 # @atom:145 --> C - CA | Benzene C + $atom:c4 $mol @atom:145 0.00 0.739 -1.189 0.00667 # @atom:145 --> C - CA | Benzene C + $atom:c5 $mol @atom:145 0.00 -0.614 -1.208 -0.35133 # @atom:145 --> C - CA | Benzene C + $atom:c6 $mol @atom:145 0.00 -1.353 -0.019 -0.35833 # @atom:145 --> C - CA | Benzene C + $atom:h1 $mol @atom:146 0.00 -1.309 2.106 -0.01233 # @atom:146 --> H - HA | Benzene H + $atom:h2 $mol @atom:146 0.00 1.088 2.14 0.62267 # @atom:146 --> H - HA | Benzene H + $atom:h3 $mol @atom:146 0.00 2.397 0.034 0.63467 # @atom:146 --> H - HA | Benzene H + $atom:h4 $mol @atom:146 0.00 1.309 -2.106 0.01267 # @atom:146 --> H - HA | Benzene H + $atom:h5 $mol @atom:146 0.00 -1.088 -2.14 -0.62233 # @atom:146 --> H - HA | Benzene H + $atom:h6 $mol @atom:146 0.00 -2.397 -0.034 -0.63533 # @atom:146 --> H - HA | Benzene H } # Note: You don't have to specify the charge in this example because we are diff --git a/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/moltemplate_files/oplsaa.lt b/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/moltemplate_files/oplsaa.lt deleted file mode 100644 index 2fb0f19..0000000 --- a/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/moltemplate_files/oplsaa.lt +++ /dev/null @@ -1,10381 +0,0 @@ -# This file was generated automatically using: -# oplsaa2lt.py --name OPLSAA --out oplsaa.lt --par ../oplsaa2023_original_format/Jorgensen_et_al-2023-The_Journal_of_Physical_Chemistry_B.sup-2.par --sb ../oplsaa2023_original_format/Jorgensen_et_al-2023-The_Journal_of_Physical_Chemistry_B.sup-3.sb - -# This file contains OPLSAA parameters and rules for creating angle, dihedral, -# and improper interactions according to OPLSAA conventions. -# (By default, this information in this file comes from this paper: -# https://pubs.acs.org/doi/suppl/10.1021/acs.jpcb.3c06602 -# However that might not be true if custom "oplsaa.par" and "oplsaa.sb" -# files were used when generating this file.) -# -# USAGE: You can create molecules using this force-field this way: -# -# import "oplsaa.lt" -# -# MyMolecule inherits OPLSAA { -# # atom-id mol-id atom-type charge X Y Z -# write('Data Atoms') { -# $atom:c1 $mol @atom:143 0.00 -0.6695 0.00000 0.000 -# $atom:h11 $mol @atom:144 0.00 -1.23422 -0.85446 0.000 -# : -# } -# } -# -# The atom charge in your molecule definition are ignored here and can be set -# to 0.0. (Charges will be assigned later according to the force field rules.) -# Responsibility for choosing the atom types (eg "@atom:143", "@atom:144") falls -# on the user. You must select the type of each atom in the molecule carefully -# by looking at the description in the "In Charges" section of this file -# (see below), and looking for a reasonable match. If your simulation is -# non-neutral, or moltemplate complains that you have missing bond, angle, or -# dihedral types, this means at least one of your atom types is incorrect. - - -OPLSAA { - - # Below we will use lammps "set" command to assign atom charges - # by atom type. https://docs.lammps.org/set.html - - # NOTE1: the commented blocks that you'll find are copied as found in the - # original FF-file, so they don't respect the format/syntax used here - # (I thought some of them could be useful anyway, so I kept them here) - - # NOTE2: I tried to maintain the same two-letter 'general' types as from - # the original FF file. However, some changes had to be made to comply - # to the inner functioning of moltemplate. Such changes were: - # - # C: --> C° - # C$ --> C^ - # N$ --> N^ - # O$ --> O^ - # C# --> C| - # N* --> N§ - # C(O) --> C⟮ - - # NOTE3: The original FF file had types for different water models, - # but it was missing the relevant bonded interactions; therefore, I - # skipped the water types from the original FF, and hardcoded some simple - # water models, with the relevant bonded parameters - - # NOTE4: Water TIP*/SPC* models parameters are taken from LAMMPS doc, - # the user is invited to read the proper sections in the LAMMPS user manual - # to properly understand how to setup a simulation with the desided model. - # As for OPC, it seems it could be implemented in LAMMPS similarly to the - # TIP4P model (where OM distance should be 0.1594 angstrom). - - - write_once("In Charges") { - set type @atom:1 charge 0.000 # H - H~ | Types 1-18, 35, 53 give generic L-J - set type @atom:2 charge 0.000 # He - He | parameters for QM/MM calculations. - set type @atom:3 charge 0.000 # Li - Li | LJ params for H on heteroatom are set - set type @atom:4 charge 0.000 # Be - Be | to zero by BOSS. - set type @atom:5 charge 0.000 # B - B~ | - set type @atom:6 charge 0.000 # C - C~ | - set type @atom:7 charge 0.000 # N - N~ | - set type @atom:8 charge 0.000 # O - O~ | - set type @atom:9 charge 0.000 # F - F~ | - set type @atom:10 charge 0.000 # Ne - Ne | - set type @atom:11 charge 0.000 # Na - Na | - set type @atom:12 charge 0.000 # Mg - Mg | - set type @atom:13 charge 0.000 # Al - Al | - set type @atom:14 charge 0.000 # Si - Si | - set type @atom:15 charge 0.000 # P - P~ | - set type @atom:16 charge 0.000 # S - S~ | - set type @atom:17 charge 0.000 # Cl - Cl | - set type @atom:18 charge 0.000 # Ar - Ar | - set type @atom:20 charge 0.000 # Ne - Ne | 2-A probe - set type @atom:35 charge 0.000 # Br - Br | - set type @atom:53 charge 0.000 # I - I~ | - # - # This file contains the non-bonded and torsional parameters that have been - # published for the OPLS-AA force field and other unpublished parameters. - # W. L. Jorgensen, D. S. Maxwell, and J. Tirado-Rives, - # J. Am. Chem. Soc. 118, 11225-11236 (1996). - # - # New Alkane Parameters - OPLS/2020 - also see 711-716 - # Ghahremanpour, M.; Tirado-Rives, J.; Jorgensen, W. L. - # J. Phys. Chem. B 2022, 126, 5896-5907. - set type @atom:54 charge -0.180 # C - CT | n-CH3 all-atom C: alkanes - set type @atom:55 charge -0.180 # C - CT | iso-CH3 all-atom C: alkanes - set type @atom:56 charge -0.180 # C - CT | neo-CH3 all-atom C: alkanes - set type @atom:57 charge -0.120 # C - CT | CH2 all-atom C: alkanes - set type @atom:58 charge -0.060 # C - CT | CH all-atom C: alkanes - set type @atom:59 charge 0.00 # C - CT | C all-atom C: alkanes - set type @atom:60 charge 0.060 # H - HC | H all-atom H: alkanes - set type @atom:61 charge -0.065 # C - CT | all-atom C: CH3, toluene - set type @atom:62 charge -0.005 # C - CT | all-atom C: CH2, ethyl benzene - set type @atom:63 charge 0.055 # C - CT | all-atom C: CH, i-propyl benzene - set type @atom:64 charge 0.115 # C - CT | all-atom C: C, t-butyl benzene - # Types 66-134 include UA parameters for - # stored solvent models for BOSS and - # should not be removed. - set type @atom:66 charge 0.0 # C - C4 | CH4 66-77: JACS,106,6638 (1984) - set type @atom:67 charge 0.0 # C - C3 | CH3 (C1) ETHANE - set type @atom:68 charge 0.0 # C - C3 | CH3 (C2) N-ALKANES - set type @atom:69 charge 0.0 # C - C3 | CH3 (C3) ISOBUTANE - set type @atom:70 charge 0.0 # C - C3 | CH3 (C4) NEOPENTANE - set type @atom:71 charge 0.0 # C - C2 | CH2 (SP3) ALKANES - set type @atom:72 charge 0.0 # C - C9 | CH2 (SP2) 1-ALKENES - set type @atom:73 charge 0.0 # C - CH | CH (SP3) ISOBUTANE - set type @atom:74 charge 0.0 # C - C8 | CH (SP2) 2-ALKENES - set type @atom:75 charge 0.0 # C - CD | CH (AROM) BENZENOID united atom - set type @atom:76 charge 0.0 # C - CT | C (SP3) NEOPENTANE - set type @atom:77 charge 0.0 # C - C7 | C (SP2) ISOBUTENE - set type @atom:78 charge -0.700 # O - OH | O ALCOHOLS JPC,90,1276 (1986) - set type @atom:79 charge 0.435 # H - HO | H(O) ALCOHOLS " - set type @atom:80 charge 0.265 # C - C3 | CH3 IN METHANOL " - set type @atom:81 charge 0.265 # C - C2 | CH2 IN ETHANOL " - set type @atom:82 charge -0.470 # S - SH | S IN H2S JPC,90,6379 (1986) - set type @atom:83 charge -0.450 # S - SH | S IN RSH " - set type @atom:84 charge -0.470 # S - S~ | S IN RSR " - set type @atom:85 charge -0.300 # S - S~ | S IN RSSR " - set type @atom:86 charge 0.235 # H - HS | H IN H2S " - set type @atom:87 charge 0.270 # H - HS | H(S) IN RSH " - set type @atom:88 charge 0.180 # C - C3 | CH3 IN CH3SH " - set type @atom:89 charge 0.180 # C - C2 | CH2 IN CH3CH2SH " - set type @atom:90 charge 0.235 # C - C3 | CH3 IN CH3SR " - set type @atom:91 charge 0.235 # C - C2 | CH2 IN RCH2SR " - set type @atom:92 charge 0.300 # C - C3 | CH3 IN CH3SSR " - set type @atom:93 charge 0.300 # C - C2 | CH2 IN RCH2SSR " - set type @atom:94 charge -0.430 # N - NZ | N IN CH3CN Mol.Phys.,63,547 (1988) - set type @atom:95 charge 0.280 # C - CZ | C IN CH3CN " - set type @atom:96 charge 0.150 # C - C3 | CH3 IN CH3CN united atom " - set type @atom:100 charge 0.0 # DM - DM | DUMMY ATOM - set type @atom:101 charge 0.000 # He - He | Helium - " " - set type @atom:102 charge 0.0 # Ne - Ne | Neon - Hirschfelder (Wiley,1954) - set type @atom:103 charge 0.000 # Ar - Ar | Ar - Verlet & Weis, - set type @atom:104 charge 0.000 # Kr - Kr | Kr - Mol.Phys.,24,1013 (1972) - set type @atom:105 charge 0.000 # Xe - Xe | Xe - " - set type @atom:106 charge 0.265 # C - CH | CH (SP3) ISOPROPANOL - set type @atom:107 charge 0.265 # C - CT | C (SP3) T-BUTANOL - set type @atom:108 charge -0.50 # O - OS | ETHER O JCC,11,958 (1990) UA - set type @atom:109 charge 0.25 # C - C3 | ETHER CH3 (-O) " - set type @atom:110 charge 0.25 # C - C2 | ETHER CH2 (-O) " - set type @atom:118 charge 0.500 # C - C2 | CH2 Methylenechloride C-Cl=1.772 - set type @atom:119 charge -0.250 # Cl - Cl | Cl Methylenechloride ClCCl = 111.8 - set type @atom:120 charge 0.420 # C - CH | CH Chloroform JPC,94,1683 (1990) - set type @atom:121 charge -0.140 # Cl - Cl | Cl Chloroform C-Cl=1.758 ClCCl = 111.3 - set type @atom:122 charge 0.248 # C - CT | C CCl4 - set type @atom:123 charge -0.062 # Cl - Cl | Cl CCl4 - set type @atom:124 charge 0.139 # S - SZ | DMSO UA unpublished - set type @atom:125 charge -0.459 # O - OY | DMSO - set type @atom:126 charge 0.160 # C - C3 | DMSO - set type @atom:127 charge -1.020 # N - NT | Ammonia - OPLS-AA - set type @atom:128 charge 0.340 # H - H~ | Ammonia - set type @atom:129 charge -0.500 # O - O~ | O in DMF - united atom - set type @atom:130 charge -0.570 # N - N~ | N in DMF - united atom - set type @atom:131 charge 0.500 # C - C~ | C in C=O for UA formamide, DMF. - set type @atom:132 charge 0.285 # C - C3 | CH3 in HCON(CH3)2 DMF - # ALL-ATOM PARAMETERS below here - # 135 - 140 are old OPLS-AA alkane parameters - set type @atom:135 charge -0.18 # C - CT | CH3 all-atom C: alkanes - set type @atom:136 charge -0.12 # C - CT | CH2 all-atom C: alkanes - set type @atom:137 charge -0.06 # C - CT | CH all-atom C: alkanes - set type @atom:138 charge -0.24 # C - CT | CH4 all-atom C: methane mod 1/2020 - set type @atom:139 charge 0.00 # C - CT | C all-atom C: alkanes - set type @atom:140 charge 0.06 # H - HC | H all-atom H: alkanes - set type @atom:141 charge 0.000 # C - CM | alkene C (R2-C=) all atom - set type @atom:142 charge -0.115 # C - CM | alkene C (RH-C=) all atom - set type @atom:143 charge -0.230 # C - CM | alkene C (H2-C=) all atom - set type @atom:144 charge 0.115 # H - HC | alkene H (H-C=) all atom - # 145 06 CA -0.115 3.550 0.070 Benzene C - 12 site JACS,112,4768-90 - set type @atom:145 charge -0.115 # C - CA | Benzene C - 12 site OPLS/2020 - set type @atom:146 charge 0.115 # H - HA | Benzene H - 12 site " - set type @atom:147 charge 0.000 # C - CB | Naphthalene fusion C (C9) - set type @atom:148 charge -0.065 # C - CT | all-atom C: CH3, toluene - set type @atom:149 charge -0.005 # C - CT | all-atom C: CH2, ethyl benzene - set type @atom:150 charge -0.115 # C - C= | diene =CH-CH=; see 178 also - set type @atom:151 charge -0.200 # Cl - Cl | Cl in alkyl chlorides JPCB 16264 (2004) - set type @atom:152 charge -0.006 # C - CT | RCH2Cl " " - set type @atom:153 charge 0.103 # H - HC | H in RCH2Cl - set type @atom:154 charge -0.683 # O - OH | all-atom O: mono alcohols - set type @atom:155 charge 0.418 # H - HO | all-atom H(O): mono alcohols - set type @atom:156 charge 0.040 # H - HC | all-atom H(C): methanol - set type @atom:157 charge 0.145 # C - CT | all-atom C: CH3 & CH2, prim. alcohols - set type @atom:158 charge 0.205 # C - CT | all-atom C: CH, sec. alcohols - set type @atom:159 charge 0.232 # C - CT | all-atom C: C, tert. alcohols OPLS/2020 - set type @atom:160 charge -0.650 # O - OH | all-atom O: mono tert. alcohols OPLS/2020 - set type @atom:165 charge 0.000 # C - CA | Cipso in styrene - set type @atom:166 charge 0.100 # C - CA | C(OH) phenol Use with all - set type @atom:167 charge -0.530 # O - OH | O phenol atom C, H - set type @atom:168 charge 0.430 # H - HO | H phenol 145 & 146 - set type @atom:169 charge -0.700 # O - OH | O: diols - set type @atom:170 charge 0.435 # H - HO | H(O): diols - set type @atom:171 charge -0.730 # O - OH | O: triols - set type @atom:172 charge 0.465 # H - HO | H(O): triols - set type @atom:173 charge 0.145 # C - CT | C(H2OH): diols, triols - set type @atom:174 charge 0.205 # C - CT | C(HROH): " - set type @atom:175 charge 0.265 # C - CT | C(R2OH): " - set type @atom:176 charge 0.060 # H - HC | H(CXOH): " OPLS/2020 - set type @atom:177 charge -0.170 # O - OS | diphenyl ether OPLS/2020 - set type @atom:178 charge 0.000 # C - C= | diene =CR-RC=; see 150 also - set type @atom:179 charge -0.285 # O - OS | O: anisole OPLS/2020 - set type @atom:180 charge -0.400 # O - OS | O: dialkyl ether OPLS/2020 - set type @atom:181 charge 0.110 # C - CT | C(H3OR): methyl ether - set type @atom:182 charge 0.140 # C - CT | C(H2OR): ethyl ether - set type @atom:183 charge 0.170 # C - CT | C(HOR): i-Pr ether - set type @atom:184 charge 0.200 # C - CT | C(OR): t-Bu ether - set type @atom:185 charge 0.030 # H - HC | H(COR): alpha H ether OPLS/2020 see 794 - set type @atom:186 charge -0.330 # O - OS | O: acetal/hemiacetal ether O OPLS/2020 - set type @atom:187 charge -0.700 # O - OH | O(H): hemiacetal - set type @atom:188 charge 0.435 # H - HO | H(O): hemiacetal - set type @atom:189 charge 0.060 # C - CO | C(H2O2): acetal OCH2O - set type @atom:190 charge 0.100 # H - HC | H(CHO2): acetal OCH2O - set type @atom:191 charge 0.195 # C - CO | C(H2O2): hemiacetal OCH2OH - set type @atom:192 charge 0.100 # H - HC | H(CHO2): hemiacetal OCH2OH - set type @atom:193 charge 0.160 # C - CO | C(HCO2): acetal OCHRO - set type @atom:194 charge 0.100 # H - HC | H(CHO2): acetal OCHRO - set type @atom:195 charge 0.295 # C - CO | C(HCO2): hemiacetal OCHROH - set type @atom:196 charge 0.100 # H - HC | H(C2O2): hemiacetal OCHROH - set type @atom:197 charge 0.260 # C - CO | C(C2O2): acetal OCRRO - set type @atom:198 charge 0.395 # C - CO | C(C2O2): hemiacetal OCRROH - set type @atom:199 charge 0.085 # C - CA | C(OMe) anisole OPLS/2020 - set type @atom:200 charge -0.335 # S - SH | all-atom S: OPLS-AA/L (JPC B 2001, 105, 6474) - set type @atom:201 charge -0.470 # S - SH | S IN H2S JPC,90,6379 (1986) - set type @atom:202 charge -0.335 # S - S~ | all-atom S: sulfides OPLS-AA/L - set type @atom:203 charge -0.2175 # S - S~ | all-atom S: disulfides OPLS-AA/L - set type @atom:204 charge 0.155 # H - HS | all-atom H(S): thiols (mod 11/99) - set type @atom:205 charge 0.235 # H - HS | H IN H2S JPC,90,6379 (1986) - set type @atom:206 charge 0.060 # C - CT | all-atom C: CH2, thiols - set type @atom:207 charge 0.120 # C - CT | all-atom C: CH, thiols - set type @atom:208 charge 0.180 # C - CT | all-atom C: C, thiols - set type @atom:209 charge -0.0125 # C - CT | all-atom C: CH3, sulfides OPLS-AA/L - set type @atom:210 charge 0.0475 # C - CT | all-atom C: CH2, sulfides OPLS-AA/L - set type @atom:211 charge 0.1175 # C - CT | all-atom C: CH, sulfides OPLS-AA/L - set type @atom:212 charge 0.1675 # C - CT | all-atom C: C, sulfides OPLS-AA/L - set type @atom:213 charge 0.0375 # C - CT | all-atom C: CH3, disulfides - set type @atom:214 charge 0.0975 # C - CT | all-atom C: CH2, disulfides - set type @atom:215 charge 0.1575 # C - CT | all-atom C: CH, disulfides - set type @atom:216 charge 0.2175 # C - CT | all-atom C: C, disulfides - set type @atom:217 charge 0.000 # C - CT | all-atom C: CH3, methanethiol - set type @atom:218 charge 0.200 # C - CT | C in CH2OH - benzyl alcohols - set type @atom:219 charge 0.260 # C - CT | C in CHROH - benzyl alcohols - set type @atom:220 charge 0.320 # C - CT | C in CR2OH - benzyl alcohols - set type @atom:221 charge -0.055 # C - CA | C(CH2OH) - benzyl alcohols, nitriles - set type @atom:222 charge -0.320 # S - S~ | S in thioanisoles OPLS-AA/L - set type @atom:223 charge 0.080 # C - CT | C in RCH2NH2 and Gly CA (See 900 for amines) - set type @atom:224 charge 0.140 # C - CT | C in R2CHNH2 and Ala CA - set type @atom:225 charge 0.200 # C - CT | C in R3CNH2 and Aib CA - set type @atom:226 charge -0.120 # Cl - Cl | chloroalkene Cl (ClH-C=) - see also 398 - set type @atom:227 charge 0.005 # C - CM | chloroalkene C (ClH-C=) - set type @atom:228 charge 0.1025 # C - CA | C(SMe) thioanisole - set type @atom:229 charge 0.140 # C - CT | C on N: secondary N-CHR2 amide - set type @atom:230 charge 0.200 # C - CT | C on N: secondary N-CR3 amide - set type @atom:231 charge 0.700 # C - C~ | C: C=O in benzophenone - set type @atom:232 charge 0.565 # C - C~ | C: C=O in benzaldehyde - set type @atom:233 charge 0.585 # C - C~ | C: C=O in acetophenone - set type @atom:234 charge 0.615 # C - C~ | C: C=O in benzamide - set type @atom:235 charge 0.500 # C - C~ | C: C=O in amide. Acyl R in amides - set type @atom:236 charge -0.500 # O - O~ | O: C=O in amide. is neutral - use - set type @atom:237 charge -0.760 # N - N~ | N: primary amide. alkane parameters. - set type @atom:238 charge -0.500 # N - N~ | N: secondary amide 279 for formyl H. - set type @atom:239 charge -0.140 # N - N~ | N: tertiary amide NEW TERT AMIDE PARAMETERS: - set type @atom:240 charge 0.380 # H - H~ | H on N: primary amide see 1035-1045 - set type @atom:241 charge 0.300 # H - H~ | H on N: secondary amide - set type @atom:242 charge 0.020 # C - CT | C on N: secondary N-Me amide - set type @atom:243 charge -0.110 # C - CT | C on N: tertiary N-Me amide - set type @atom:244 charge 0.080 # C - CT | C on N: secondary N-CH2R amide - set type @atom:245 charge -0.050 # C - CT | C on N: tertiary N-CH2R amide (Pro Cdelta) - set type @atom:246 charge 0.010 # C - CT | C on N: tertiary N-CHR2 amide (Pro Calpha) - set type @atom:247 charge 0.142 # C - C~ | C in O=C(NH2)2 Urea - set type @atom:248 charge -0.390 # O - O~ | O in O=C(NH2)2 Urea Isr. J. Chem - set type @atom:249 charge -0.542 # N - N~ | N in O=C(NH2)2 Urea 33, 323 (93) - set type @atom:250 charge 0.333 # H - H~ | H in O=C(NH2)2 Urea - set type @atom:251 charge -0.490 # N - N~ | N in imide - set type @atom:252 charge 0.420 # C - C~ | C(=O) in imide - set type @atom:253 charge -0.420 # O - O~ | O in imide - set type @atom:254 charge 0.370 # H - H~ | H(N) in imide - set type @atom:255 charge 0.060 # H - HC | H(C) in formimide - set type @atom:256 charge -0.120 # C - CT | C in CH3 imide - set type @atom:257 charge -0.060 # C - CT | C in RCH2 imide - set type @atom:258 charge 0.000 # C - CT | C in R2CH imide - set type @atom:259 charge 0.060 # C - CT | C in R3C imide - set type @atom:260 charge 0.035 # C - CA | C(CN) benzonitrile cyano - set type @atom:261 charge 0.395 # C - CZ | C(N) benzonitrile - set type @atom:262 charge -0.430 # N - NZ | N benzonitrile - set type @atom:263 charge 0.180 # C - CA | C(Cl) chlorobenzene - set type @atom:264 charge -0.180 # Cl - Cl | Cl chlorobenzene - set type @atom:265 charge -0.385 # N - N~ | N: N-phenylacetamide - set type @atom:266 charge 0.085 # C - CA | ipso C in N-phenylacetamide - set type @atom:267 charge 0.520 # C - C~ | Co in CCOOH carboxylic acid - set type @atom:268 charge -0.530 # O - OH | Oh in CCOOH R in RCOOH is - set type @atom:269 charge -0.440 # O - O~ | Oc in CCOOH neutral; use 135-140 - set type @atom:270 charge 0.450 # H - HO | H in CCOOH - set type @atom:271 charge 0.700 # C - C~ | C in COO- carboxylate - set type @atom:272 charge -0.800 # O - O2 | O: O in COO- carboxylate - set type @atom:273 charge -0.280 # C - CT | C: CH3, carboxylate ion - set type @atom:274 charge -0.220 # C - CT | C: CH2, carboxylate ion - set type @atom:275 charge -0.160 # C - CT | C: CH, carboxylate ion - set type @atom:276 charge -0.100 # C - CT | C: C, carboxylate ion - set type @atom:277 charge 0.450 # C - C~ | AA C: aldehyde & acyl halide - for C-alpha use - set type @atom:278 charge -0.450 # O - O~ | AA O: aldehyde & acyl halide - 135-139 - set type @atom:279 charge 0.000 # H - HC | AA H-alpha in aldehyde & formamide - set type @atom:280 charge 0.470 # C - C~ | AA C: ketone - for C-alpha use - set type @atom:281 charge -0.470 # O - O~ | AA O: ketone - 135-139 - set type @atom:282 charge 0.060 # H - HC | AA H on C-alpha in ketone & aldehyde & acyl halide - set type @atom:283 charge 0.040 # C - CT | AA C-alpha on C-terminal ALA - set type @atom:284 charge -0.020 # C - CT | AA C-alpha on C-terminal GLY - set type @atom:285 charge -0.090 # C - CT | AA C-alpha on C-terminal PRO - set type @atom:286 charge -0.40 # N - N3 | N (NH4+) JPC,90,2174 (1986) N3 sigma and eps changed 5/ - set type @atom:287 charge -0.30 # N - N3 | N (RNH3+) " - set type @atom:288 charge 0.00 # N - N3 | N (R4N+) " Ammonium Ions - set type @atom:289 charge 0.35 # H - H3 | H (NH4+) " see also 940-945, - set type @atom:290 charge 0.33 # H - H3 | H (RNH3+) " 1120-1130, 309-310 - set type @atom:291 charge 0.130 # C - CT | C in CH3NH3+ - set type @atom:292 charge 0.190 # C - CT | C in RCH2NH3+ & CA in N-term Gly - set type @atom:293 charge 0.250 # C - CT | C in R2CHNH3+ & CA in N-term Ala, etc. - set type @atom:294 charge 0.310 # C - CT | C in R3CNH3+ - set type @atom:295 charge 0.230 # C - CT | AA:C-alpha in N-term PRO - set type @atom:296 charge 0.170 # C - CT | AA:C-delta in N-term PRO - set type @atom:297 charge 0.110 # C - CT | CT in CH3NH2+R - set type @atom:298 charge 0.090 # C - CT | AA C-alpha in Gly zwitterion - set type @atom:299 charge 0.150 # C - CT | AA C-alpha in Ala zwitterion - set type @atom:300 charge -0.800 # N - N2 | N: guanidinium NH2 - set type @atom:301 charge 0.460 # H - H3 | H: guanidinium NH2 - set type @atom:302 charge 0.640 # C - CA | C: guanidinium C+ - set type @atom:303 charge -0.700 # N - N2 | N: guanidinium NHR - set type @atom:304 charge 0.440 # H - H3 | H: guanidinium NHR - set type @atom:305 charge 0.200 # C - CT | C: CH3, methylguanidinium - set type @atom:306 charge -0.110 # C - CT | C: CH3, ethylguanidinium - set type @atom:307 charge 0.190 # C - CT | C: CH2(D), ARG, ethylguanidinium - set type @atom:308 charge -0.050 # C - CT | C: CH2(G), ARG - set type @atom:309 charge -0.20 # N - N3 | N (R2NH2+) - set type @atom:310 charge 0.31 # H - H3 | H (R2NH2+) - set type @atom:311 charge -0.46 # N - NC | DAP N1 Diamino- - set type @atom:312 charge 0.36 # C - CA | DAP C2 pyridine - set type @atom:313 charge -0.85 # N - N2 | DAP N-amine - set type @atom:314 charge 0.37 # H - H~ | DAP H-amine - set type @atom:315 charge -0.15 # C - CA | DAP C3 - set type @atom:316 charge 0.10 # H - HA | DAP H3 - set type @atom:317 charge -0.04 # C - CA | DAP C4 - set type @atom:318 charge 0.10 # H - HA | DAP H4 - set type @atom:319 charge -0.60 # N - NA | Uracil N1 -use 938 for nucleoside - set type @atom:320 charge 0.50 # C - C~ | Uracil C2 - set type @atom:321 charge -0.51 # N - NA | Uracil N3 - set type @atom:322 charge 0.45 # C - C~ | Uracil C4 - set type @atom:323 charge -0.07 # C - CM | Uracil C5 - set type @atom:324 charge 0.08 # C - CM | Uracil C6 - set type @atom:325 charge 0.41 # H - H~ | Uracil H-N1 - set type @atom:326 charge -0.40 # O - O~ | Uracil O-C2 - set type @atom:327 charge 0.36 # H - H~ | Uracil H-N3 - set type @atom:328 charge -0.42 # O - O~ | Uracil O-C4 - set type @atom:329 charge 0.10 # H - HC | Uracil H-C5 - set type @atom:330 charge 0.10 # H - HC | Uracil H-C6 Thymine - set type @atom:331 charge -0.14 # C - CT | Thymine C-C5 - set type @atom:332 charge 0.08 # H - HC | Thymine H-CC5 - set type @atom:333 charge -0.56 # N - NA | Cytosine N1 -use 937 for nucleoside - set type @atom:334 charge 0.55 # C - C~ | Cytosine C2 - set type @atom:335 charge -0.54 # N - NC | Cytosine N3 - set type @atom:336 charge 0.46 # C - CA | Cytosine C4 Nucleotide base - set type @atom:337 charge -0.06 # C - CM | Cytosine C5 parameters: - set type @atom:338 charge 0.10 # C - CM | Cytosine C6 JACS,113,2810(1991) - set type @atom:339 charge 0.38 # H - H~ | Cytosine H-N1 - set type @atom:340 charge -0.48 # O - O~ | Cytosine O-C2 - set type @atom:341 charge -0.79 # N - N2 | Cytosine N-C4 - set type @atom:342 charge 0.385 # H - H~ | Cytosine H-NC4/N3 - set type @atom:343 charge 0.355 # H - H~ | Cytosine H-NC4/C5 - set type @atom:344 charge 0.10 # H - HC | Cytosine H-C5 - set type @atom:345 charge 0.10 # H - HA | Cytosine H-C6 - set type @atom:346 charge -0.53 # N - NC | Adenine N1 - set type @atom:347 charge 0.22 # C - CQ | Adenine C2 - set type @atom:348 charge -0.55 # N - NC | Adenine N3 - set type @atom:349 charge 0.38 # C - CB | Adenine C4 - set type @atom:350 charge 0.15 # C - CB | Adenine C5 - set type @atom:351 charge 0.44 # C - CA | Adenine C6 - set type @atom:352 charge -0.49 # N - NB | Adenine N7 Guanine - set type @atom:353 charge 0.20 # C - CR | Adenine C8 Guanine - set type @atom:354 charge -0.50 # N - NA | Adenine N9 Guanine -use 936 for - set type @atom:355 charge 0.20 # H - HA | Adenine H-C2 nucleoside - set type @atom:356 charge -0.81 # N - N2 | Adenine N-C6 - set type @atom:357 charge 0.385 # H - H~ | Adenine H-NC6/N1 - set type @atom:358 charge 0.355 # H - H~ | Adenine H-NC6/C5 - set type @atom:359 charge 0.20 # H - HA | Adenine H-C8 Guanine - set type @atom:360 charge 0.35 # H - H~ | Adenine H-N9 Guanine - set type @atom:361 charge -0.56 # N - NA | Guanine N1 - set type @atom:362 charge 0.46 # C - CA | Guanine C2 - set type @atom:363 charge -0.51 # N - NC | Guanine N3 - set type @atom:364 charge 0.34 # C - CB | Guanine C4 - set type @atom:365 charge 0.12 # C - CB | Guanine C5 - set type @atom:366 charge 0.52 # C - C~ | Guanine C6 - set type @atom:367 charge 0.38 # H - H~ | Guanine H-N1 - set type @atom:368 charge -0.80 # N - N2 | Guanine N-C2 - set type @atom:369 charge 0.40 # H - H~ | Guanine H-NC2 - set type @atom:370 charge -0.51 # O - O~ | Guanine O-C6 - set type @atom:371 charge -0.01 # C - CT | 9-Me A or G C-N9 - set type @atom:372 charge 0.12 # H - HC | 9-Me A or G H-CN9 - set type @atom:373 charge -0.01 # C - CT | 1-Me U or T C-N1 - set type @atom:374 charge 0.14 # H - HC | 1-Me U or T H-CN1 - set type @atom:375 charge -0.01 # C - CT | 1-Me Cytosine C-N1 - set type @atom:376 charge 0.13 # H - HC | 1-Me Cytosine H-CN1 - set type @atom:377 charge -0.64 # N - NA | CytH+ N1 Use AT = N* for nucleoside. - set type @atom:378 charge 0.65 # C - C~ | CytH+ C2 - set type @atom:379 charge -0.74 # N - NA | CytH+ N3 Protonated cytosine. - set type @atom:380 charge 0.66 # C - CA | CytH+ C4 - set type @atom:381 charge -0.06 # C - CM | CytH+ C5 - set type @atom:382 charge 0.10 # C - CM | CytH+ C6 - set type @atom:383 charge 0.49 # H - H~ | CytH+ H-N1 - set type @atom:384 charge -0.30 # O - O~ | CytH+ O-C2 - set type @atom:385 charge 0.48 # H - H~ | CytH+ H-N3 - set type @atom:386 charge -0.81 # N - N2 | CytH+ N-C4 - set type @atom:387 charge 0.46 # H - H~ | CytH+ H-NC4/N3 - set type @atom:388 charge 0.43 # H - H~ | CytH+ H-NC4/C5 - set type @atom:389 charge 0.14 # H - HA | CytH+ H-C5 - set type @atom:390 charge 0.14 # H - HA | CytH+ H-C6 - set type @atom:391 charge 0.01 # C - CT | 1-Me CytH+ C-N1 - set type @atom:392 charge 0.16 # H - HC | 1-Me CytH+ H-CN1 - set type @atom:393 charge 0.780 # P - P~ | P dimethylphosphate anion - set type @atom:394 charge -0.660 # O - O2 | O(=) " OPLS UA - set type @atom:395 charge -0.430 # O - OS | O " see 440 - set type @atom:396 charge 0.020 # C - CT | C in CH3 " for AA - set type @atom:397 charge 0.18 # C - CM | F3C-C5 thymine; trifluorothymine - set type @atom:398 charge -0.060 # Cl - Cl | chloroalkene Cl (Cl2-C=) - tentative - set type @atom:399 charge 0.120 # C - CM | chloroalkene C (Cl2-C=) - tentaive - # - set type @atom:400 charge -1.0 # F - F~ | F- - set type @atom:401 charge -1.0 # Cl - Cl | Cl- - set type @atom:402 charge -1.0 # Br - Br | Br- - set type @atom:403 charge -1.0 # I - I~ | I- 400-410 new OPLS: - set type @atom:405 charge 1.0 # N - N3 | NH4+ K Jensen - set type @atom:406 charge 1.0 # Li - Li | Li+ JCTC 2, 1499 (2006) - set type @atom:407 charge 1.0 # Na - Na | Na+ - set type @atom:408 charge 1.0 # K - K~ | K+ - set type @atom:409 charge 1.0 # Rb - Rb | Rb+ - set type @atom:410 charge 1.0 # Cs - Cs | Cs+ - # Old ion parameters: - # 400 09 F -1.0 2.73295 0.72000 F- JACS 106, 903 (1984) - # 401 17 Cl -1.0 4.41724 0.11779 Cl- JACS 106, 903 (1984) - # 402 35 Br -1.0 4.62376 0.09000 Br- JACS 107, 7793(1985) - # 403 53 I -1.0 5.40000 0.07000 I- JACS 120, 5104(1998) - # 404 03 Li 1.0 1.25992 6.25000 Li+ JACS 106, 903 (1984) - # 405 11 Na 1.0 1.89744 1.60714 Na+ JACS 106, 903 (1984) - # 406 03 Li 1.00 2.126452 0.018279 Li+ - # 407 11 Na 1.00 3.330445 0.002772 Na+ Aqvist's cation - # 408 19 K 1.00 4.934628 0.000328 K+ parameters: - # 409 37 Rb 1.00 5.621773 0.000171 Rb+ JPC,94, 8021 (90) - # 410 55 Cs 1.00 6.715999 0.000081 Cs+ - set type @atom:411 charge 2.00 # Mg - Mg | Mg++ - set type @atom:412 charge 2.00 # Ca - Ca | Ca++ - set type @atom:413 charge 2.00 # Sr - Sr | Sr++ - set type @atom:414 charge 2.00 # Ba - Ba | Ba++ - # - set type @atom:415 charge -0.40 # C - C3 | C in CH3S- thiolate - set type @atom:416 charge 0.10 # H - HC | H in CH3S- - set type @atom:417 charge -0.90 # S - SH | S in CH3S- - set type @atom:418 charge -0.20 # C - C3 | C in CH3O- alkoxide - set type @atom:419 charge 0.06 # H - HC | H in CH3O- - set type @atom:420 charge -0.98 # O - OH | O in CH3O- - set type @atom:421 charge -1.07 # C - CT | C1 in CH2CN- RCN- - set type @atom:422 charge 0.19 # H - HC | H in CH2CN- - set type @atom:423 charge 0.51 # C - CZ | C2 in CH2CN- JACS 111, - set type @atom:424 charge -0.82 # N - NZ | N in CH2CN- 4190 (89) - set type @atom:425 charge -0.30 # C - C3 | C in CH3NH- - set type @atom:426 charge 0.07 # H - HC | HC in CH3NH- RNH- - set type @atom:427 charge -1.31 # N - NC | N in CH3NH- - set type @atom:428 charge 0.40 # H - H~ | HN in CH3NH- - set type @atom:429 charge -0.40 # C - C3 | C2 in CH3CH2- RCH2- - set type @atom:430 charge 0.08 # H - HC | H in CH3CH2- - set type @atom:431 charge 0.00 # C - CT | C1 in CH3CH2- - set type @atom:432 charge 0.07 # H - HC | H1 in CH3CH2- - set type @atom:433 charge -0.98 # He - LP | LP in CH3CH2- - set type @atom:434 charge -1.300 # O - OH | O in OH- Hyroxide O-H = 0.953 A - set type @atom:435 charge 0.300 # H - HO | H in OH- JACS 108, 2517 (86) - set type @atom:436 charge 2.500 # U - U~ | U in UO2+ J Mol Struct 366, 55 (96) - set type @atom:437 charge -0.250 # O - OU | O in UO2+ r(U-O) = 1.80 A - set type @atom:438 charge 0.27 # C - CT | C in dimetyl phosphate - set type @atom:439 charge -0.865 # O - OS | O-(POn)2 in GTP (JT-R 4/4/05) - set type @atom:440 charge 1.62 # P - P~ | P in Me2PO4- - set type @atom:441 charge -0.92 # O - O2 | O= in " - set type @atom:442 charge -0.60 # O - OS | O in " dimethyl - set type @atom:443 charge 0.30 # C - CT | C in " phosphate - set type @atom:444 charge -0.03 # H - HC | H in " 6-31+G* CHELPG - set type @atom:445 charge 1.92 # P - P~ | P in MeOPO3-- - set type @atom:446 charge -1.12 # O - O2 | O= in " - set type @atom:447 charge -0.70 # O - OS | O in " methyl phosphate - set type @atom:448 charge 0.44 # C - CT | C in " 6-31+G* CHELPG - set type @atom:449 charge -0.10 # H - HC | H in " - set type @atom:450 charge 1.62 # P - P~ | P in MePO3Me- - set type @atom:451 charge -0.97 # O - O2 | O= in " - set type @atom:452 charge -0.63 # O - OS | O in " methyl - set type @atom:453 charge 0.28 # C - CT | C(O) " methylphosphonate - set type @atom:454 charge -0.02 # H - HC | H(CO) " 6-31+G* CHELPG - set type @atom:455 charge -0.51 # C - CT | C(P) " - set type @atom:456 charge 0.08 # H - HC | H(CP) " - set type @atom:457 charge -0.14 # C - CA | Cipso benzyl methylphosphonate - set type @atom:458 charge 0.32 # C - CT | C(O) " " - set type @atom:459 charge 0.02 # H - HC | H(CO) " " - set type @atom:460 charge -0.04 # C - CA | Cipso methyl benzylphosphonate - set type @atom:461 charge -0.47 # C - CT | C(P) " " - set type @atom:462 charge 0.12 # H - HC | H(CP) " " - set type @atom:463 charge 0.14 # C - CA | Cipso C6H5OPO3(2-) use with 445-7 - set type @atom:464 charge 0.24 # C - CT | C6(R2) of barbiturate - set type @atom:465 charge 0.490 # C - C~ | AA C: esters - for R on C=O, use - set type @atom:466 charge -0.410 # O - O~ | AA =O: esters ketone params (see 280-282) - set type @atom:467 charge -0.330 # O - OS | AA -OR: ester - - set type @atom:468 charge 0.160 # C - CT | methoxy C in esters - see also 490-492 OPLS/2020 - set type @atom:469 charge 0.030 # H - HC | alkoxy H's in esters - set type @atom:470 charge 0.635 # C - C~ | Co in benzoic acid - set type @atom:471 charge 0.605 # C - C~ | Co in methyl benzoate, aryl ester - set type @atom:472 charge 0.135 # C - CA | Cipso phenyl ester - set type @atom:473 charge -0.215 # O - OS | AA -OR phenyl ester - set type @atom:474 charge 1.48 # S - SY | S in sulfonamide - set type @atom:475 charge -0.68 # O - OY | O in sulfonamide - set type @atom:476 charge -0.54 # C - CT | CH3 attached to S of sulfonamide - set type @atom:477 charge 0.18 # H - HC | H of Me attached to S of sulfonamide - set type @atom:478 charge -1.00 # N - N~ | N: primary amide of sulfonamide - set type @atom:479 charge 0.44 # H - H~ | H on N: primary sulfonamide - set type @atom:480 charge -0.80 # N - N~ | N secondary amide of sulfonamide - set type @atom:481 charge 0.41 # H - H~ | H on N: secondary sulfonamide - set type @atom:482 charge 0.18 # C - CT | alpha CH3-N of sulfonamide - set type @atom:483 charge 0.03 # H - HC | H of alpha CH3-N of sulfonamide - set type @atom:484 charge 0.39 # C - CT | alpha CH2-N of sulfonamide - set type @atom:485 charge -0.06 # H - HC | H of alpha CH2-N of sulfonamide - set type @atom:486 charge -0.18 # C - CT | beta CH3 of N-ethyl sulfonamide - set type @atom:487 charge 0.06 # H - HC | H of beta CH3 of N-ethyl sulfonamide - set type @atom:488 charge 0.00 # C - CA | benzene C attached to S of sulfonamide - set type @atom:489 charge 0.03 # C - CA | benzene C attached to S of alkyl aryl sulfoxide - set type @atom:490 charge 0.19 # C - CT | C(H2OS) ethyl ester - set type @atom:491 charge 0.22 # C - CT | C(HOS) i-pr ester - set type @atom:492 charge 0.25 # C - CT | C(OS) t-bu ester - set type @atom:493 charge 1.374 # S - SY | S in sulfone - set type @atom:494 charge -0.687 # O - OY | O in sulfone - set type @atom:495 charge 0.245 # S - SZ | alkyl aryl sulfoxide - all atom - set type @atom:496 charge 0.130 # S - SZ | sulfoxide - all atom - set type @atom:497 charge -0.420 # O - OY | sulfoxide - all atom - set type @atom:498 charge -0.035 # C - CT | CH3 all-atom C: sulfoxide - set type @atom:499 charge 0.025 # C - CT | CH2 all-atom C: sulfoxide - set type @atom:500 charge 0.075 # C - CS | CG in TRP - set type @atom:501 charge -0.055 # C - CB | CD C in TRP - set type @atom:502 charge 0.130 # C - CN | CE C in TRP - set type @atom:503 charge -0.570 # N - NA | NE in TRP - set type @atom:504 charge 0.420 # H - H~ | H on NE in TRP - set type @atom:505 charge -0.005 # C - CT | CB in HIS - set type @atom:506 charge 0.295 # C - CR | CE1 in HID, HIE - set type @atom:507 charge -0.015 # C - CV | CD2 in HID, CG in HIE - set type @atom:508 charge 0.015 # C - CW | CG in HID, CD2 in HIE - set type @atom:509 charge 0.385 # C - CR | CE1 in HIP - set type @atom:510 charge 0.215 # C - CX | CG, CD2 in HIP - set type @atom:511 charge -0.490 # N - NB | NE in HID, ND in HIE - set type @atom:512 charge -0.540 # N - NA | N in HIP - set type @atom:513 charge 0.460 # H - H~ | H on N in HIP - set type @atom:514 charge -0.115 # C - CW | CD1 in TRP - set type @atom:515 charge 0.055 # C - CT | all-atom C: CH, isopropyl benzene - set type @atom:516 charge 0.115 # C - CT | all-atom C: C, t-butyl benzene - set type @atom:517 charge -0.030 # C - CM | vinyl ether HCOR - set type @atom:518 charge 0.085 # C - CM | vinyl ether RCOR - set type @atom:519 charge 0.000 # C - C! | biphenyl C1 - set type @atom:520 charge -0.678 # N - NC | N in pyridine 6-31G* - set type @atom:521 charge 0.473 # C - CA | C1 in pyridine CHELPG - set type @atom:522 charge -0.447 # C - CA | C2 in pyridine charges - set type @atom:523 charge 0.227 # C - CA | C3 in pyridine for - set type @atom:524 charge 0.012 # H - HA | H1 in pyridine 520-656 - set type @atom:525 charge 0.155 # H - HA | H2 in pyridine - set type @atom:526 charge 0.065 # H - HA | H3 in pyridine - set type @atom:527 charge -0.468 # N - NC | N in pyrazine - set type @atom:528 charge 0.192 # C - CA | C in pyrazine - set type @atom:529 charge 0.042 # H - HA | H in pyrazine - set type @atom:530 charge -0.839 # N - NC | N in pyrimidine - set type @atom:531 charge 0.874 # C - CQ | C2 in pyrimidine - set type @atom:532 charge 0.653 # C - CA | C4 in pyrimidine - set type @atom:533 charge -0.689 # C - CA | C5 in pyrimidine - set type @atom:534 charge -0.032 # H - HA | H2 in pyrimidine - set type @atom:535 charge 0.011 # H - HA | H4 in pyrimidine - set type @atom:536 charge 0.197 # H - HA | H5 in pyrimidine - set type @atom:537 charge -0.331 # N - NC | N in pyridazine - set type @atom:538 charge 0.378 # C - CA | C3 in pyridazine - set type @atom:539 charge -0.160 # C - CA | C4 in pyridazine - set type @atom:540 charge -0.009 # H - HA | H3 in pyridazine - set type @atom:541 charge 0.122 # H - HA | H4 in pyridazine - set type @atom:542 charge -0.239 # N - NA | N in pyrrole - set type @atom:543 charge -0.163 # C - CW | C2 in pyrrole - set type @atom:544 charge -0.149 # C - CS | C3 in pyrrole - set type @atom:545 charge 0.317 # H - H~ | H1 in pyrrole - set type @atom:546 charge 0.155 # H - HA | H2 in pyrrole - set type @atom:547 charge 0.118 # H - HA | H3 in pyrrole - set type @atom:548 charge -0.059 # N - NA | N1 in pyrazole - set type @atom:549 charge -0.491 # N - NB | N2 in pyrazole - set type @atom:550 charge 0.246 # C - CU | C3 in pyrazole - set type @atom:551 charge -0.320 # C - CS | C4 in pyrazole - set type @atom:552 charge -0.034 # C - CW | C5 in pyrazole - set type @atom:553 charge 0.301 # H - H~ | H1 in pyrazole - set type @atom:554 charge 0.072 # H - HA | H3 in pyrazole - set type @atom:555 charge 0.150 # H - HA | H4 in pyrazole - set type @atom:556 charge 0.135 # H - HA | H5 in pyrazole - set type @atom:557 charge -0.257 # N - NA | N1 in imidazole - set type @atom:558 charge 0.275 # C - CR | C2 in imidazole - set type @atom:559 charge -0.563 # N - NB | N3 in imidazole - set type @atom:560 charge 0.185 # C - CV | C4 in imidazole - set type @atom:561 charge -0.286 # C - CW | C5 in imidazole - set type @atom:562 charge 0.306 # H - H~ | H1 in imidazole - set type @atom:563 charge 0.078 # H - HA | H2 in imidazole - set type @atom:564 charge 0.075 # H - HA | H4 in imidazole - set type @atom:565 charge 0.187 # H - HA | H5 in imidazole - set type @atom:566 charge -0.190 # O - OA | O in furan - set type @atom:567 charge -0.019 # C - CW | C2 in furan - set type @atom:568 charge -0.154 # C - CS | C3 in furan - set type @atom:569 charge 0.142 # H - HA | H2 in furan - set type @atom:570 charge 0.126 # H - HA | H3 in furan - set type @atom:571 charge -0.257 # O - OS | O in oxazole - set type @atom:572 charge 0.511 # C - CR | C2 in oxazole - set type @atom:573 charge -0.590 # N - NB | N in oxazole - set type @atom:574 charge 0.169 # C - CV | C4 in oxazole - set type @atom:575 charge -0.148 # C - CW | C5 in oxazole - set type @atom:576 charge 0.043 # H - HA | H2 in oxazole - set type @atom:577 charge 0.091 # H - HA | H4 in oxazole - set type @atom:578 charge 0.181 # H - HA | H5 in oxazole - set type @atom:579 charge -0.122 # O - OS | O in isoxazole - set type @atom:580 charge -0.413 # N - NB | N in isoxazole - set type @atom:581 charge 0.405 # C - CU | C3 in isoxazole - set type @atom:582 charge -0.455 # C - CS | C4 in isoxazole - set type @atom:583 charge 0.250 # C - CW | C5 in isoxazole - set type @atom:584 charge 0.053 # H - HA | H3 in isoxazole - set type @atom:585 charge 0.184 # H - HA | H4 in isoxazole - set type @atom:586 charge 0.098 # H - HA | H5 in isoxazole - set type @atom:587 charge -0.500 # N - NA | N1 in indole - set type @atom:588 charge 0.001 # C - CW | C2 in indole - set type @atom:589 charge -0.390 # C - CS | C3 in indole - set type @atom:590 charge -0.270 # C - CA | C4 in indole - set type @atom:591 charge -0.127 # C - CA | C5 in indole - set type @atom:592 charge -0.108 # C - CA | C6 in indole - set type @atom:593 charge -0.258 # C - CA | C7 in indole - set type @atom:594 charge 0.220 # C - CW | C8 in indole - set type @atom:595 charge 0.225 # C - CS | C9 in indole - set type @atom:596 charge 0.376 # H - H~ | H1 in indole - set type @atom:597 charge 0.147 # H - HA | H2 in indole - set type @atom:598 charge 0.172 # H - HA | H3 in indole - set type @atom:599 charge 0.155 # H - HA | H4 in indole - set type @atom:600 charge 0.107 # H - HA | H5 in indole - set type @atom:601 charge 0.110 # H - HA | H6 in indole - set type @atom:602 charge 0.140 # H - HA | H7 in indole - set type @atom:603 charge -0.694 # N - NC | N1 in quinoline - set type @atom:604 charge 0.425 # C - CA | C2 in quinoline - set type @atom:605 charge -0.359 # C - CA | C3 in quinoline - set type @atom:606 charge -0.008 # C - CA | C4 in quinoline - set type @atom:607 charge -0.197 # C - CA | C5 in quinoline - set type @atom:608 charge -0.112 # C - CA | C6 in quinoline - set type @atom:609 charge -0.070 # C - CA | C7 in quinoline - set type @atom:610 charge -0.307 # C - CA | C8 in quinoline - set type @atom:611 charge 0.563 # C - CA | C9 in quinoline - set type @atom:612 charge -0.051 # C - CA | C10 in quinoline - set type @atom:613 charge 0.028 # H - HA | H2 in quinoline - set type @atom:614 charge 0.146 # H - HA | H3 in quinoline - set type @atom:615 charge 0.119 # H - HA | H4 in quinoline - set type @atom:616 charge 0.133 # H - HA | H5 in quinoline - set type @atom:617 charge 0.113 # H - HA | H6 in quinoline - set type @atom:618 charge 0.114 # H - HA | H7 in quinoline - set type @atom:619 charge 0.157 # H - HA | H8 in quinoline - set type @atom:620 charge -0.760 # N - NC | N1 in purine (9H) - set type @atom:621 charge 0.679 # C - CQ | C2 in purine - set type @atom:622 charge -0.788 # N - NC | N3 in purine - set type @atom:623 charge 0.736 # C - CB | C4 in purine - set type @atom:624 charge 0.038 # C - CB | C5 in purine - set type @atom:625 charge 0.343 # C - CA | C6 in purine - set type @atom:626 charge -0.642 # N - NB | N7 in purine - set type @atom:627 charge 0.452 # C - CR | C8 in purine - set type @atom:628 charge -0.682 # N - NA | N9 in purine - set type @atom:629 charge 0.024 # H - HA | H2 in purine - set type @atom:630 charge 0.101 # H - HA | H6 in purine - set type @atom:631 charge 0.086 # H - HA | H8 in purine - set type @atom:632 charge 0.413 # H - H~ | H9 in purine - set type @atom:633 charge -0.030 # S - SA | S in thiazole OPLS-AA/L - set type @atom:634 charge 0.242 # C - CR | C2 in thiazole - set type @atom:635 charge -0.515 # N - NB | N in thiazole - set type @atom:636 charge 0.228 # C - CV | C4 in thiazole - set type @atom:637 charge -0.299 # C - CW | C5 in thiazole - set type @atom:638 charge 0.101 # H - HA | H2 in thiazole - set type @atom:639 charge 0.068 # H - HA | H4 in thiazole - set type @atom:640 charge 0.205 # H - HA | H5 in thiazole - set type @atom:641 charge -0.951 # N - NC | N in 1,3,5-triazine - set type @atom:642 charge 0.965 # C - CQ | C in 1,3,5-triazine - set type @atom:643 charge -0.014 # H - HA | H in 1,3,5-triazine - set type @atom:644 charge 0.130 # C - CA | C5 in serotonin - set type @atom:645 charge 0.052 # C - CT | C on C3 in serotonin - set type @atom:646 charge -0.599 # N - NC | N in 1,10-phenanthroline - set type @atom:647 charge 0.392 # C - CA | C2 in 1,10-phenanthroline - set type @atom:648 charge -0.348 # C - CA | C3 in 1,10-phenanthroline - set type @atom:649 charge 0.020 # C - CA | C4 in 1,10-phenanthroline - set type @atom:650 charge -0.042 # C - CA | C12 in 1,10-phenanthroline - set type @atom:651 charge 0.347 # C - CA | C11 in 1,10-phenanthroline - set type @atom:652 charge -0.196 # C - CA | C5 in 1,10-phenanthroline - set type @atom:653 charge 0.032 # H - HA | H2 in 1,10-phenanthroline - set type @atom:654 charge 0.146 # H - HA | H3 in 1,10-phenanthroline - set type @atom:655 charge 0.108 # H - HA | H4 in 1,10-phenanthroline - set type @atom:656 charge 0.140 # H - HA | H5 in 1,10-phenanthroline - set type @atom:657 charge 0.122 # N - NA | N1 in 1-methylimidazole - set type @atom:658 charge 0.166 # C - CR | C2 in 1-methylimidazole - set type @atom:659 charge -0.580 # N - NB | N3 in 1-methylimidazole - set type @atom:660 charge 0.173 # C - CV | C4 in 1-methylimidazole - set type @atom:661 charge -0.395 # C - CW | C5 in 1-methylimidazole - set type @atom:662 charge -0.199 # C - CT | C1 in 1-methylimidazole - set type @atom:663 charge 0.118 # H - HA | H2 in 1-methylimidazole - set type @atom:664 charge 0.093 # H - HA | H4 in 1-methylimidazole - set type @atom:665 charge 0.208 # H - HA | H5 in 1-methylimidazole - set type @atom:666 charge 0.098 # H - HC | HC1 in 1-methylimidazole - set type @atom:667 charge -0.139 # C - CT | C1 in 1-ethylimidazole - set type @atom:668 charge -0.079 # C - CT | C1 in 1-isopropylimidazole - set type @atom:669 charge 0.099 # C - CT | C1 in 1-MeO-Me-imidazole - set type @atom:670 charge -0.168 # C - CT | CH3, 2-methyl pyridine - set type @atom:671 charge -0.108 # C - CT | CH2, 2-ethyl pyridine - set type @atom:672 charge -0.189 # C - CT | CH3, 3-methyl pyridazine - set type @atom:673 charge -0.129 # C - CT | CH2, 3-ethyl pyridazine - set type @atom:674 charge -0.169 # C - CT | CH3, 4-methyl pyrimidine - set type @atom:675 charge -0.109 # C - CT | CH2, 4-ethyl pyrimidine - set type @atom:676 charge -0.138 # C - CT | CH3, 2-methyl pyrazine - set type @atom:677 charge -0.078 # C - CT | CH2, 2-ethyl pyrazine - set type @atom:678 charge -0.025 # C - CT | CH3, 2-methyl pyrrole - set type @atom:679 charge 0.035 # C - CT | CH2, 2-ethyl pyrrole - set type @atom:680 charge -0.038 # C - CT | CH3, 2-methyl furan - set type @atom:681 charge 0.022 # C - CT | CH2, 2-ethyl furan - set type @atom:682 charge -0.334 # S - SH | S in 6-mercaptopurine OPLS-AA/L - set type @atom:683 charge 0.255 # H - HS | H(S) in 6-mercaptopurine - set type @atom:684 charge 0.523 # C - CA | C6 in 6-mercaptopurine - set type @atom:685 charge 0.500 # C - C^ | C: C=O beta-lactam - set type @atom:686 charge -0.140 # N - N^ | N: beta-lactam; O is 236 - set type @atom:687 charge 0.2275 # C - CY | CH(N): penicillin - set type @atom:688 charge 0.140 # C - CY | CH(CO): penicillin - set type @atom:689 charge -0.008 # C - CT | CH3, 3-methyl indole - set type @atom:690 charge 0.588 # C - C! | 2-phenyl pyridine C2 - set type @atom:691 charge -0.103 # C - C! | 2-phenyl pyridine C2' - set type @atom:692 charge -0.332 # C - C! | 3-phenyl pyridine C3 - set type @atom:693 charge 0.040 # C - C! | 3-phenyl pyridine C3' - set type @atom:694 charge 0.342 # C - C! | 4-phenyl pyridine C4 - set type @atom:695 charge -0.050 # C - C! | 4-phenyl pyridine C4' - set type @atom:696 charge -0.205 # S - S~ | S in diphenylthioether OPLS-AA/L - set type @atom:697 charge 3.000 # Ac - Ac | Ac+3 Actinide params - - set type @atom:698 charge 4.000 # Th - Th | Th+4 - set type @atom:699 charge 3.000 # Am - Am | Am+3 F. van Veggel - set type @atom:700 charge 0.619 # C - C+ | C+ in t-butyl+ B3LYP/6-31G* - set type @atom:701 charge -0.395 # C - CT | C in t-butyl+ charges - set type @atom:702 charge 0.174 # H - HC | H in t-butyl+ - set type @atom:703 charge 3.000 # La - La | La+3 - set type @atom:704 charge 3.000 # Nd - Nd | Nd+3 Lanthanide params - - set type @atom:705 charge 3.000 # Eu - Eu | Eu+3 F. van Veggel, Chem Eur J - set type @atom:706 charge 3.000 # Gd - Gd | Gd+3 5, 90 (1999). - set type @atom:707 charge 3.000 # Yb - Yb | Yb+3 see also JPC-A 104, 7659 (2000) - set type @atom:708 charge -0.344 # C - CM | C in Cl..CH3..Cl- TS - set type @atom:709 charge -0.628 # Cl - Cl | Cl charges: JACS 117,2024 (95) - set type @atom:710 charge 0.200 # H - HC | H in Cl..CH3..Cl- TS - set type @atom:711 charge -0.12 # C - CY | CH2 C: cyclopropane OPLS-2020 - set type @atom:712 charge -0.06 # C - CY | CHR C: cyclopropane OPLS-2020 - set type @atom:713 charge 0.00 # C - CY | CR2 C: cyclopropane OPLS-2020 - set type @atom:714 charge -0.12 # C - CY | CH2 C: cyclobutane OPLS-2020 - set type @atom:715 charge -0.06 # C - CY | CHR C: cyclobutane OPLS-2020 - set type @atom:716 charge 0.00 # C - CY | CR2 C: cyclobutane OPLS-2020 - set type @atom:718 charge 0.280 # C - CA | C(F) fluorobenzene - set type @atom:719 charge -0.280 # F - F~ | F fluorobenzene - set type @atom:720 charge 0.130 # C - CA | C(F) hexafluorobenzene - set type @atom:721 charge -0.130 # F - F~ | F hexafluorobenzene - set type @atom:722 charge -0.220 # Br - Br | Br alkyl bromide (UA) - set type @atom:723 charge 0.220 # C - C2 | CH2 alkyl bromide (UA) - set type @atom:724 charge 0.150 # C - CA | C(CF3) trifluoromethylbenzene - set type @atom:725 charge 0.450 # C - CT | CF3 " - set type @atom:726 charge -0.200 # F - F~ | F " - set type @atom:727 charge 0.200 # C - CA | C(F) difluorobenzenes - set type @atom:728 charge -0.200 # F - F~ | F difluorobenzenes - set type @atom:729 charge 0.150 # C - CA | C(Br) bromobenzene JCTC 2012, 8, 3895 - set type @atom:730 charge -0.150 # Br - Br | Br bromobenzene - set type @atom:731 charge 0.100 # C - CA | C(I) iodobenzene sigma CA changed to 0.068 - set type @atom:732 charge -0.100 # I - I~ | I iodobenzene in OPLS/2020 - set type @atom:733 charge 0.055 # C - CY | all-atom C: CH, cyclopropyl/butyl benzene - set type @atom:734 charge -0.220 # S - SH | all-atom S: thiophenol (HS is #204) OPLS-AA/L - set type @atom:735 charge 0.065 # C - CA | C(S) thiophenol - set type @atom:736 charge 0.013 # C - CA | CG of Benzamidine - set type @atom:737 charge -0.106 # C - CA | CD of Benzamidine - set type @atom:738 charge -0.090 # C - CA | CE of Benzamidine - set type @atom:739 charge -0.119 # C - CA | CZ of Benzamidine - set type @atom:740 charge 0.141 # H - HA | HD of Benzamidine - set type @atom:741 charge 0.129 # H - HA | HE of Benzamidine - set type @atom:742 charge 0.827 # C - CA | C+ of Benzamidine - set type @atom:743 charge -0.885 # N - N2 | N-H2 of Benzamidine - set type @atom:744 charge 0.426 # H - H~ | H1-N of Benzamidine - set type @atom:745 charge 0.465 # H - H~ | H2-N of Benzamidine - set type @atom:746 charge 0.119 # H - HA | H-CG of Benzamidine - set type @atom:747 charge -0.02 # C - CT | CH3 in neutral MeGDN - set type @atom:748 charge 0.04 # C - CT | CD of neutral ARG - set type @atom:749 charge -0.620 # N - NY | NE " - set type @atom:750 charge -0.785 # N - NC | N1 " " " (HN=CZ) - set type @atom:751 charge -0.785 # N - NY | N2 " " " (H2N-CZ) - set type @atom:752 charge 0.550 # C - CA | CZ " " " - set type @atom:753 charge -0.560 # N - NZ | N IN RCN all-atom nitriles - set type @atom:754 charge 0.460 # C - CZ | C IN RCN " - set type @atom:755 charge -0.080 # C - CT | C of CH3 in CH3CN - set type @atom:756 charge -0.020 # C - CT | C of CH2 in RCH2CN - set type @atom:757 charge 0.040 # C - CT | C of CH in R2CHCN - set type @atom:758 charge 0.100 # C - CT | C of C in R3CCN - set type @atom:759 charge 0.06 # H - HC | HC-CT-CN alpha-H in nitriles - set type @atom:760 charge 0.54 # N - NO | N in nitro R-NO2 - set type @atom:761 charge -0.37 # O - ON | O in nitro R-NO2 - set type @atom:762 charge 0.02 # C - CT | CT-NO2 nitromethane - set type @atom:763 charge 0.06 # H - HC | HC-CT-NO2 alpha-H in nitroalkanes - set type @atom:764 charge 0.08 # C - CT | CT-NO2 nitroethane - set type @atom:765 charge 0.14 # C - CT | CT-NO2 2-nitropropane - set type @atom:766 charge 0.20 # C - CT | CT-NO2 2-methyl-2-nitropropane - set type @atom:767 charge 0.65 # N - NO | N in nitro Ar-NO2 - set type @atom:768 charge 0.09 # C - CA | C(NO2) nitrobenzene - set type @atom:769 charge 0.035 # C - CT | C of CH2 in PhCH2CN - set type @atom:770 charge -0.900 # N - NC | N in neutral benzamidine - set type @atom:771 charge -0.500 # O - O~ | propylene carbonate O - set type @atom:772 charge 0.860 # C - C~ | " C=O Lucienne's - set type @atom:773 charge -0.450 # O - OS | " OS parameters - set type @atom:774 charge 0.210 # C - CT | " C in CH2 - set type @atom:775 charge 0.160 # C - CT | " C in CH - set type @atom:776 charge -0.100 # C - CT | " C in CH3 see also 789 - set type @atom:777 charge 0.030 # H - HC | " H in CH2 - set type @atom:778 charge 0.030 # H - HC | " H in CH - set type @atom:779 charge 0.060 # H - HC | " H in CH3 - set type @atom:780 charge -0.780 # O - OS | O-(POn)2 in GTP (JT-R 10/18/05) - set type @atom:781 charge 0.9684 # P - P+ | phosphonium R4P+ - set type @atom:782 charge -0.5081 # C - CT | CH3PR3+ 6-31G* CHELPG - set type @atom:783 charge -0.0080 # C - CT | RCH2PR3+ - set type @atom:784 charge 0.1720 # H - HC | H in CH3PR3+ - set type @atom:785 charge 1.3400 # P - P~ | P in PF6- - set type @atom:786 charge -0.3900 # F - F~ | F in PF6- - set type @atom:787 charge 0.794 # N - N~ | N in NO3- F. van Veggel - set type @atom:788 charge -0.598 # O - O~ | O in NO3- r(NO) = - set type @atom:789 charge 0.180 # C - CT | methoxy C in carbonate - set type @atom:790 charge 0.150 # C - CA | C(CF3) trifluoromethylbenzene test - set type @atom:791 charge 0.450 # C - CF | CF3 " test - set type @atom:792 charge -0.200 # F - F~ | F " test - set type @atom:793 charge 0.380 # C - CA | C-ipso phenylguanidinium ion - set type @atom:794 charge 0.030 # H - HC | H(COR): alpha H ether 2020 for CH3-O-R - set type @atom:798 charge 0.00 # C - CT | CH4 all-atom C: q = 0 - set type @atom:799 charge 0.00 # H - HC | H all-atom H: q = 0 - set type @atom:900 charge -0.900 # N - NT | N primary amines - set type @atom:901 charge -0.780 # N - NT | N secondary amines - set type @atom:902 charge -0.630 # N - NT | N tertiary amines - set type @atom:903 charge 0.000 # C - CT | CH3(N) primary aliphatic amines, H(C) type 911 - set type @atom:904 charge 0.020 # C - CT | CH3(N) secondary aliphatic amines, H(C) type 911 - set type @atom:905 charge 0.030 # C - CT | CH3(N) tertiary aliphatic amines, H(C) type 911 - set type @atom:906 charge 0.060 # C - CT | CH2(N) primary aliphatic amines, H(C) type 911 - set type @atom:907 charge 0.080 # C - CT | CH2(N) secondary aliphatic amines, H(C) type 911 - set type @atom:908 charge 0.090 # C - CT | CH2(N) tertiary aliphatic amines, H(C) type 911 - set type @atom:909 charge 0.360 # H - H~ | H(N) primary amines - set type @atom:910 charge 0.380 # H - H~ | H(N) secondary amines - set type @atom:911 charge 0.06 # H - HC | H(C) for Carbons directly bonded to N in amines, diamine - set type @atom:912 charge 0.120 # C - CT | CH primary isopropyl amine - set type @atom:913 charge 0.180 # C - CT | C primary t-butyl amine - set type @atom:914 charge 0.140 # C - CT | CH secondary isopropyl amine - set type @atom:915 charge 0.150 # C - CT | CH tertiary isopropyl amine - set type @atom:916 charge 0.180 # C - CA | C(NH2) aniline - set type @atom:917 charge 0.200 # C - CA | C(NHR) N-methylaniline - set type @atom:918 charge 0.210 # C - CA | C(NR2) N,N-dimethylaniline - set type @atom:919 charge 0.115 # C - CT | C in CH2NH2 - benzyl amines; C(CH2NH2) is #221 - set type @atom:920 charge 0.175 # C - CT | C in CHRNH2 - benzyl amines - set type @atom:921 charge 0.235 # C - CT | C in CR2NH2 - benzyl amines - set type @atom:922 charge 0.195 # C - CT | C in CH2OR - benzyl ethers; C(CH2OR) is #221 - set type @atom:923 charge 0.1525 # C - CT | C in CH2SR - benzyl sulfides; C(CH2SR) is #221 - set type @atom:924 charge 0.135 # C - CT | C in CH2NHR - benzyl amines; C(CH2NH2) is #221 - set type @atom:925 charge -0.200 # C - CZ | alkyne C%C - acetylene - set type @atom:926 charge 0.200 # H - HC | alkyne RC%CH terminal H - set type @atom:927 charge 0.020 # C - CT | H3C-C%C - set type @atom:928 charge 0.080 # C - CT | RCH2-C%C - set type @atom:929 charge 0.140 # C - CT | R2CH-C%C - set type @atom:930 charge 0.200 # C - CT | R3C-C%C - set type @atom:931 charge 0.450 # C - CO | C1' of (ade, gua) by Deping - set type @atom:932 charge 0.480 # C - CO | C1' of cyt by Deping - set type @atom:933 charge 0.510 # C - CO | C1' of (ura, thy) by Deping - set type @atom:934 charge -0.655 # O - OH | O5' by Deping - set type @atom:935 charge 0.390 # H - HO | H(3') OH by Deping - set type @atom:936 charge -0.50 # N - N§ | Adenine N9 Guanine nucleosides - set type @atom:937 charge -0.56 # N - N§ | Cytosine N1 nucleoside - set type @atom:938 charge -0.60 # N - N§ | Uracil N1 Thymine nucleosides - set type @atom:939 charge 0.000 # C - CZ | alkyne RC%CR - only did MC for MeCCMe - set type @atom:940 charge -0.10 # N - N3 | N (R3NH+) - set type @atom:941 charge 0.29 # H - H3 | H (R3NH+) - set type @atom:942 charge 0.090 # C - CT | C in CH3NHR2+ - set type @atom:943 charge 0.150 # C - CT | C in RCH2NHR2+ - set type @atom:944 charge 0.210 # C - CT | C in R2CHNHR2+ - set type @atom:945 charge 0.270 # C - CT | C in R3CNHR2+ - set type @atom:946 charge 0.096 # C - CW | C2 in 2-phenylfuran - set type @atom:947 charge -0.039 # C - CS | C3 in 3-phenylfuran - set type @atom:948 charge 0.027 # C - C! | C2' in 2-phenylfuran - set type @atom:949 charge 0.011 # C - C! | C3' in 2-phenylfuran - set type @atom:950 charge 0.074 # H - HC | glycine zwit. 6-31G* CHELPG charges - set type @atom:951 charge -0.029 # C - CT | glycine zwit. 6-31G* CHELPG charges - set type @atom:952 charge 0.700 # C - C~ | glycine zwit. 6-31G* CHELPG charges - set type @atom:953 charge -0.352 # N - N3 | glycine zwit. 6-31G* CHELPG charges - set type @atom:954 charge -0.709 # O - O2 | glycine zwit. 6-31G* CHELPG charges - set type @atom:955 charge 0.317 # H - H3 | glycine zwit. 6-31G* CHELPG charges - set type @atom:956 charge -0.220 # F - F~ | F in monoalkyl fluorides tentative - set type @atom:957 charge 0.020 # C - CT | RCH2F " " tentative - set type @atom:958 charge 0.100 # H - HC | H in RCHF tentative - set type @atom:959 charge 0.120 # C - CT | R2CHF " " tentative - set type @atom:960 charge 0.220 # C - CT | R3CF " " tentative - set type @atom:961 charge 0.36 # C - CF | CF3 perfluoroalkanes JPC A, 105, 4118 - set type @atom:962 charge 0.24 # C - CF | CF2 perfluoroalkanes " - set type @atom:963 charge 0.12 # C - CF | CF perfluoroalkanes " - set type @atom:964 charge 0.48 # C - CF | CF4 " - set type @atom:965 charge -0.120 # F - F~ | F F in perfluoroalkanes " - set type @atom:966 charge 0.250 # C - CT | CF2H difluoromethylbenzene - set type @atom:967 charge 0.150 # H - HC | H in CF2H " - set type @atom:968 charge -0.080 # C - CT | FCH2COO- fluoroacetate tentative - set type @atom:969 charge -0.106 # C - CT | ClCH2COO- chloroacetate " - set type @atom:970 charge -0.200 # Cl - Cl | Cl in alkyl chlorides repeat of 151 - set type @atom:971 charge -0.006 # C - CT | RCH2Cl " " 152 - set type @atom:972 charge 0.103 # H - HC | H in RCHCl 153 - set type @atom:973 charge 0.097 # C - CT | R2CHCl " " tentative - set type @atom:974 charge 0.200 # C - CT | R3CCl " " tentative - set type @atom:975 charge -0.200 # Br - Br | Br in alkyl bromides JPCB 16264 (2004) - set type @atom:976 charge -0.006 # C - CT | RCH2Br " " " - set type @atom:977 charge 0.103 # H - HC | H in RCHBr " - set type @atom:978 charge 0.097 # C - CT | R2CHBr " " tentative - set type @atom:979 charge 0.200 # C - CT | R3CBr " " tentative - set type @atom:980 charge -0.080 # F - F~ | F in acyl fluoride tentative - set type @atom:981 charge -0.080 # Cl - Cl | Cl in acyl chloride tentative - set type @atom:982 charge -0.080 # Br - Br | Br in acyl bromide tentative - set type @atom:983 charge 0.100 # C - CA | C(OCF3): trifluoroanisole - set type @atom:984 charge -0.250 # O - OS | O: trifluoroanisole - set type @atom:985 charge 0.600 # C - CT | C in CF3: trifluoroanisole - set type @atom:986 charge -0.150 # F - F~ | F: trifluoroanisole - set type @atom:987 charge -0.025 # N - N~ | N: N-methyl,N-phenylacetamide - set type @atom:988 charge -0.045 # C - CA | ipso C in N-methyl,N-phenylacetamide - set type @atom:989 charge 0.145 # C - CT | C in CH2NR2 - benzyl amines; C(CH2NH2) is #221 - set type @atom:990 charge 0.888 # C - C~ | C in hydroxamic acid jtr 11/98 - set type @atom:991 charge 1.003 # C - C~ | C in aromatic hydroxamic aciT - set type @atom:992 charge -0.658 # O - O~ | O in hydroxamic acid - set type @atom:993 charge -0.634 # N - N~ | N in hydroxamic acid - set type @atom:994 charge 0.411 # H - H~ | HN in hydroxamic acid - set type @atom:995 charge -0.442 # O - OH | OH in hydroxamic acid - set type @atom:996 charge 0.435 # H - HO | HO in hydroxamic acid - set type @atom:997 charge 0.225 # C - CT | C in CHROR - benzyl ethers; C(CHROR) is #221 - set type @atom:998 charge 0.255 # C - CT | C in CRROR - benzyl ethers; C(CRROR) is #221 - set type @atom:1000 charge -0.034 # C - C! | 3-phenyl pyrrole C3 - set type @atom:1001 charge 0.003 # C - C! | 3-phenyl pyrrole C3' - set type @atom:1002 charge 0.300 # C - C! | 4-phenyl imidazole C4 - set type @atom:1003 charge -0.040 # C - C! | 4-phenyl imidazole C4' - set type @atom:1004 charge -0.0575 # C - CA | diphenylmethane Cipso - set type @atom:1005 charge 2.0 # Zn - Zn | JACS 113, 8262 (1991) Zinc - # - # Halogen Bonding - Jorgensen, W. L.; Schyman, P. JCTC 2012, 8, 3895-3901. - set type @atom:1006 charge 0.075 # XX - XC | chlorine plus site Jan 23, 2012 - set type @atom:1007 charge 0.100 # XX - XB | bromine plus site Jan 23, 2012 - set type @atom:1008 charge 0.110 # XX - XI | iodine plus site Jan 23, 2012 - set type @atom:1009 charge 0.175 # C - CA | C(Cl) chlorobenzene with X site - set type @atom:1010 charge -0.250 # Cl - Cl | Cl chlorobenzene with X site - # - set type @atom:1011 charge -0.070 # C - CT | C(I) iodoalkane - tentative - primary - set type @atom:1012 charge 0.030 # C - CT | C(I) iodoalkane - tentative - secondary - set type @atom:1013 charge 0.130 # C - CT | C(I) iodoalkane - tentative - tertiary - set type @atom:1014 charge -0.130 # I - I~ | I iodoalkane - tentative - set type @atom:1015 charge 0.100 # H - HC | H in RCHI - # - set type @atom:1016 charge 0.170 # C - CA | C(Br) bromobenzene with X site - set type @atom:1017 charge -0.270 # Br - Br | Br bromobenzene with X site - set type @atom:1018 charge 0.150 # C - CA | C(I) iodobenzene with X site - set type @atom:1019 charge -0.260 # I - I~ | I iodobenzene with X site - # - set type @atom:1021 charge -0.685 # N - N~ | N of secondary N-phenyl sulfonamide - set type @atom:1022 charge 0.155 # C - CA | benzene C on N of N-phenyl sulfonamide - set type @atom:1025 charge -0.400 # O - O^ | O epoxide oxirane - set type @atom:1026 charge 0.140 # C - CY | CH2 epoxide - set type @atom:1027 charge 0.170 # C - CY | CH epoxide - set type @atom:1028 charge 0.200 # C - CY | C epoxide - set type @atom:1029 charge 0.030 # H - HC | H epoxide on C-O - set type @atom:1032 charge -0.100 # C - CA | ipso C in benzoate ion - set type @atom:1033 charge -0.427 # N - N~ | N: N-phenylurea - set type @atom:1034 charge 0.218 # C - CA | ipso C in N-phenylurea - set type @atom:1035 charge 0.600 # C - C~ | C: C=O in tert amide. Acyl R in amides - set type @atom:1036 charge -0.600 # O - O~ | O: C=O in tert amide. is neutral - use - set type @atom:1037 charge -0.360 # N - NM | N: tertiary amide JCC 25, 1322 (2004) - set type @atom:1038 charge 0.000 # C - CT | C on N: tertiary amide CH3 - set type @atom:1039 charge 0.060 # C - CT | C on N: tertiary amide CH2R - set type @atom:1040 charge 0.120 # C - CT | C on N: tertiary amide CHR2 - set type @atom:1041 charge 0.180 # C - CT | C on N: tertiary amide CR3 - set type @atom:1042 charge 0.060 # H - HC | H on CT:tertiary amide - set type @atom:1043 charge 0.570 # C - C~ | C: C=O in tert formamide. - set type @atom:1044 charge -0.570 # O - O~ | O: C=O in tert formamide. - set type @atom:1045 charge 0.000 # H - HC | H on CO: tert formamide - #--------- backbone atoms for Beta-3-Peptides (xc 1049) JT-R Nov'05, some from DW - set type @atom:1049 charge 0.020 # C - CT | CH; Calpha in beta-2-peptides - set type @atom:1050 charge -0.040 # C - CT | CH2; Calpha in all (M, N-ter) - set type @atom:1051 charge 0.000 # C - CT | CH2; Cbeta in b-Gly (M, C-ter) - set type @atom:1052 charge 0.060 # C - CT | CH; Cbeta in most (M, C-ter) - set type @atom:1053 charge -0.070 # C - CT | CH; Cbeta in b-Pro (M, C-ter) - set type @atom:1054 charge -0.140 # C - CT | CH2; Calpha for all (C-ter) - set type @atom:1055 charge 0.170 # C - CT | CH; Cbeta for most (N-ter) - set type @atom:1056 charge 0.110 # C - CT | CH; Cbeta for b-Gly (N-ter) - set type @atom:1057 charge 0.150 # C - CT | CH; Cbeta for b-Pro (N-ter) - set type @atom:1058 charge 0.170 # C - CT | CH2; Cepsilon for b-Pro (N-ter) - #--------- silicon - wlj unpublished - set type @atom:1060 charge 0.320 # Si - Si | Si in tetraalkylsilane R4Si - set type @atom:1061 charge 0.250 # Si - Si | Si in R3SiH - set type @atom:1062 charge 0.180 # Si - Si | Si in R2SiH2 - set type @atom:1063 charge 0.110 # Si - Si | Si in RSiH3 - set type @atom:1064 charge -0.010 # H - H~ | H on Si in silane, silanol, silyl ether - set type @atom:1065 charge -0.26 # C - CT | CH3 on Si in silane, " - set type @atom:1066 charge -0.20 # C - CT | CH2 on Si in silane, " - set type @atom:1067 charge -0.14 # C - CT | CH on Si in silane, " - set type @atom:1068 charge -0.08 # C - CT | C on Si in silane, " - set type @atom:1069 charge -0.08 # C - CA | C ipso in phenyl silane - set type @atom:1070 charge 0.39 # Si - Si | Si in R3SiOH - set type @atom:1071 charge 0.32 # Si - Si | Si in R2SiHOH - set type @atom:1072 charge 0.25 # Si - Si | Si in RSiH2OH - set type @atom:1073 charge -0.50 # O - OH | O in SiOH silanol - set type @atom:1074 charge 0.35 # H - HO | H in SiOH silanol - set type @atom:1075 charge 0.39 # Si - Si | Si in R3SiOR silyl ether - set type @atom:1076 charge 0.32 # Si - Si | Si in R2SiHOR " - set type @atom:1077 charge 0.25 # Si - Si | Si in RSiH2OR " - set type @atom:1078 charge -0.35 # O - OS | O: alkyl silyl ether - R on O is 181-185 - set type @atom:1079 charge 0.24 # Si - Si | Si in R3SiSi disilane - set type @atom:1080 charge 0.17 # Si - Si | Si in R2SiHSi disilane - set type @atom:1081 charge 0.10 # Si - Si | Si in RSiH2Si disilane - set type @atom:1082 charge 0.03 # Si - Si | Si in H3Si-Si disilane - set type @atom:1083 charge 0.040 # Si - Si | Si in SiH4 - set type @atom:1084 charge 0.18 # Si - Si | Si in SiH3OH - set type @atom:1096 charge -0.230 # C - CA | C in C5H5- cyclopentadienyl anion - set type @atom:1097 charge 0.030 # H - HA | H in C5H5- cyclopentadienyl anion - set type @atom:1098 charge -0.099 # C - CA | C in C5H5 cyclopentadienyl radical - set type @atom:1099 charge 0.099 # H - HA | H in C5H5 cyclopentadienyl radical - set type @atom:1100 charge -1.0 # F - F~ | F- 1100-1114 provide - set type @atom:1101 charge -1.0 # Cl - Cl | Cl- sigmas that yield the - set type @atom:1102 charge -1.0 # Br - Br | Br- correct free energies - set type @atom:1103 charge -1.0 # I - I~ | I- of hydration for - set type @atom:1106 charge 1.00 # Li - Li | Li+ The epsilons are - set type @atom:1107 charge 1.00 # Na - Na | Na+ unchanged from - set type @atom:1108 charge 1.00 # K - K~ | K+ 400-414. - set type @atom:1109 charge 1.00 # Rb - Rb | Rb+ - set type @atom:1110 charge 1.00 # Cs - Cs | Cs+ - set type @atom:1111 charge 2.00 # Mg - Mg | Mg++ - set type @atom:1112 charge 2.00 # Ca - Ca | Ca++ - set type @atom:1113 charge 2.00 # Sr - Sr | Sr++ - set type @atom:1114 charge 2.00 # Ba - Ba | Ba++ - set type @atom:1120 charge -0.050 # C - CT | C in CH3NR3+ July 2005 - set type @atom:1121 charge 0.050 # C - CT | C in RCH2NR3+ WLJ - set type @atom:1122 charge 0.150 # C - CT | C in R2CHNR3+ ammonium - set type @atom:1123 charge 0.250 # C - CT | C in R3CNR3+ - set type @atom:1124 charge 0.100 # H - HC | H in CH3NR3+ - set type @atom:1125 charge 0.115 # N - N3 | N (ArNR3+) Anilinium Ion - set type @atom:1126 charge 0.135 # C - CA | Cipso (ArNR3+) - set type @atom:1127 charge 0.015 # N - N3 | N (ArNR2H+) - set type @atom:1128 charge 0.155 # C - CA | Cipso (ArNR2H+) - set type @atom:1151 charge 0.000 # C - C| | triene C (R2-C=) central C=C - set type @atom:1152 charge -0.115 # C - C| | triene C (RH-C=) central C=C - set type @atom:1153 charge 0.150 # H - HC | allene H - set type @atom:1154 charge -0.250 # C - CM | allene C1 CH2 - set type @atom:1155 charge -0.100 # C - CM | allene C1 CHR - set type @atom:1156 charge 0.050 # C - CM | allene C1 CR2 - set type @atom:1157 charge -0.100 # C - C° | allene C2 - set type @atom:1158 charge 0.200 # C - C° | ketene C2 - set type @atom:1159 charge -0.250 # O - O~ | ketene O - set type @atom:1160 charge 0.700 # C - C° | CO2 Madura 2009 carbon dioxide - set type @atom:1161 charge -0.350 # O - O~ | CO2 Madura 2009 - set type @atom:1200 charge 0.088 # C - CT | CB in N-Me HIS - set type @atom:1233 charge 0.000 # S - SA | S thiazole jlj0003 OPLS-AA/L - set type @atom:1234 charge 0.350 # C - CR | C2 thiazole jlj0003 - set type @atom:1235 charge -0.400 # N - NB | N thiazole jlj0003 - set type @atom:1236 charge 0.000 # C - CV | C4 thiazole jlj0003 - set type @atom:1237 charge -0.150 # C - CW | C5 thiazole jlj0003 - set type @atom:1239 charge 0.200 # H - HA | H4 thiazole jlj0003 - set type @atom:1240 charge 0.200 # H - HA | H5 thiazole jlj0003 - set type @atom:1260 charge 0.1263 # C - CT | CH2 Trifluoroethanol TFE - set type @atom:1261 charge 0.5323 # C - CT | CF3 E Duffy Thesis 1994 - set type @atom:1262 charge -0.6351 # O - OH | OH " - set type @atom:1263 charge 0.4286 # H - HO | HO " - set type @atom:1264 charge -0.2057 # F - F~ | F " - set type @atom:1265 charge 0.0825 # H - HC | H " - set type @atom:1268 charge -0.005 # C - CY | CHCH=CH2 vinylcyclopropane OPLS-2020 - set type @atom:1269 charge -0.170 # C - CM | vinylcyclopropane - set type @atom:1270 charge 0.080 # C - CY | CHC%CH ethynylcyclopropane OPLS-2020 - set type @atom:1271 charge -0.140 # C - CZ | ethynylcyclopropane - # - set type @atom:9999 charge -0.830 # S - tipO | TIP3P/F water O, long-range Coulombic solver - set type @atom:9998 charge +0.415 # H - tipH | TIP3P/F water H, long-range Coulombic solver - set type @atom:9997 charge 0.00 # S - tipO | TIP4P water O, long-range Coulombic solver - set type @atom:9996 charge +0.5242 # H - tipH | TIP4P water H, long-range Coulombic solver - set type @atom:9995 charge -1.0484 # XX - tipM | TIP4P water M, long-range Coulombic solver - set type @atom:9994 charge 0.00 # S - tipO | TIP5P water O, long-range Coulombic solver - set type @atom:9993 charge +0.241 # H - tipH | TIP5P water H, long-range Coulombic solver - set type @atom:9992 charge -0.241 # XX - tipL | TIP5P water L, long-range Coulombic solver - set type @atom:9991 charge -0.820 # S - spcO | SPC water O - set type @atom:9989 charge -0.8476 # S - spcO | SPC/E water O - set type @atom:9990 charge +0.410 # H - spcH | SPC water H - set type @atom:9988 charge +0.4238 # H - spcH | SPC/E water H - set type @atom:9987 charge 0.00 # S - opcO | OPC water O - set type @atom:9986 charge +0.679142 # H - opcH | OPC water H - set type @atom:9985 charge -1.358284 # XX - opcE | OPC water E - } # (end of atom partial charges) - - - write_once("Data Masses") { - @atom:1 1.008 - @atom:2 4.003 - @atom:3 6.941 - @atom:4 9.012 - @atom:5 10.811 - @atom:6 12.011 - @atom:7 14.007 - @atom:8 15.999 - @atom:9 18.998 - @atom:10 20.179 - @atom:11 22.990 - @atom:12 24.305 - @atom:13 26.982 - @atom:14 28.086 - @atom:15 30.974 - @atom:16 32.065 - @atom:17 35.453 - @atom:18 39.948 - @atom:20 20.179 - @atom:35 79.904 - @atom:53 126.905 - @atom:54 12.011 - @atom:55 12.011 - @atom:56 12.011 - @atom:57 12.011 - @atom:58 12.011 - @atom:59 12.011 - @atom:60 1.008 - @atom:61 12.011 - @atom:62 12.011 - @atom:63 12.011 - @atom:64 12.011 - @atom:66 12.011 - @atom:67 12.011 - @atom:68 12.011 - @atom:69 12.011 - @atom:70 12.011 - @atom:71 12.011 - @atom:72 12.011 - @atom:73 12.011 - @atom:74 12.011 - @atom:75 12.011 - @atom:76 12.011 - @atom:77 12.011 - @atom:78 15.999 - @atom:79 1.008 - @atom:80 12.011 - @atom:81 12.011 - @atom:82 32.065 - @atom:83 32.065 - @atom:84 32.065 - @atom:85 32.065 - @atom:86 1.008 - @atom:87 1.008 - @atom:88 12.011 - @atom:89 12.011 - @atom:90 12.011 - @atom:91 12.011 - @atom:92 12.011 - 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@atom:1239 1.008 - @atom:1240 1.008 - @atom:1260 12.011 - @atom:1261 12.011 - @atom:1262 15.999 - @atom:1263 1.008 - @atom:1264 18.998 - @atom:1265 1.008 - @atom:1268 12.011 - @atom:1269 12.011 - @atom:1270 12.011 - @atom:1271 12.011 - @atom:9999 32.065 - @atom:9998 1.008 - @atom:9997 32.065 - @atom:9996 1.008 - @atom:9995 0.00000000000000001 - @atom:9994 32.065 - @atom:9993 1.008 - @atom:9992 0.00000000000000001 - @atom:9991 32.065 - @atom:9989 32.065 - @atom:9990 1.008 - @atom:9988 1.008 - @atom:9987 32.065 - @atom:9986 1.008 - @atom:9985 0.00000000000000001 - } # (end of atom masses) - - - # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ---------- - # Each type of atom has a separate ID used for looking up bond parameters - # and a separate ID for looking up 3-body angle interaction parameters - # and a separate ID for looking up 4-body dihedral interaction parameters - # and a separate ID for looking up 4-body improper interaction parameters - # The complete @atom type name includes ALL of these ID numbers. There's - # no need to force the end-user to type the complete name of each atom. - # The "replace" command used below informs moltemplate that the short - # @atom names we have been using above are equivalent to the complete - # @atom names used below: - - replace{ @atom:1 @atom:1_bH~_aH~_dH~_iH~ } - replace{ @atom:2 @atom:2_bHe_aHe_dHe_iHe } - replace{ @atom:3 @atom:3_bLi_aLi_dLi_iLi } - replace{ @atom:4 @atom:4_bBe_aBe_dBe_iBe } - replace{ @atom:5 @atom:5_bB~_aB~_dB~_iB~ } - replace{ @atom:6 @atom:6_bC~_aC~_dC~_iC~ } - replace{ @atom:7 @atom:7_bN~_aN~_dN~_iN~ } - replace{ @atom:8 @atom:8_bO~_aO~_dO~_iO~ } - replace{ @atom:9 @atom:9_bF~_aF~_dF~_iF~ } - replace{ @atom:10 @atom:10_bNe_aNe_dNe_iNe } - replace{ @atom:11 @atom:11_bNa_aNa_dNa_iNa } - replace{ @atom:12 @atom:12_bMg_aMg_dMg_iMg } - replace{ @atom:13 @atom:13_bAl_aAl_dAl_iAl } - replace{ @atom:14 @atom:14_bSi_aSi_dSi_iSi } - replace{ @atom:15 @atom:15_bP~_aP~_dP~_iP~ } - replace{ @atom:16 @atom:16_bS~_aS~_dS~_iS~ } - replace{ @atom:17 @atom:17_bCl_aCl_dCl_iCl } - replace{ @atom:18 @atom:18_bAr_aAr_dAr_iAr } - replace{ @atom:20 @atom:20_bNe_aNe_dNe_iNe } - replace{ @atom:35 @atom:35_bBr_aBr_dBr_iBr } - replace{ @atom:53 @atom:53_bI~_aI~_dI~_iI~ } - replace{ @atom:54 @atom:54_bCT_aCT_dCT_iCT } - replace{ @atom:55 @atom:55_bCT_aCT_dCT_iCT } - replace{ @atom:56 @atom:56_bCT_aCT_dCT_iCT } - replace{ @atom:57 @atom:57_bCT_aCT_dCT_iCT } - replace{ @atom:58 @atom:58_bCT_aCT_dCT_iCT } - replace{ @atom:59 @atom:59_bCT_aCT_dCT_iCT } - replace{ @atom:60 @atom:60_bHC_aHC_dHC_iHC } - replace{ @atom:61 @atom:61_bCT_aCT_dCT_iCT } - replace{ @atom:62 @atom:62_bCT_aCT_dCT_iCT } - replace{ @atom:63 @atom:63_bCT_aCT_dCT_iCT } - replace{ @atom:64 @atom:64_bCT_aCT_dCT_iCT } - replace{ @atom:66 @atom:66_bC4_aC4_dC4_iC4 } - replace{ @atom:67 @atom:67_bC3_aC3_dC3_iC3 } - replace{ @atom:68 @atom:68_bC3_aC3_dC3_iC3 } - replace{ @atom:69 @atom:69_bC3_aC3_dC3_iC3 } - replace{ @atom:70 @atom:70_bC3_aC3_dC3_iC3 } - replace{ @atom:71 @atom:71_bC2_aC2_dC2_iC2 } - replace{ @atom:72 @atom:72_bC9_aC9_dC9_iC9 } - replace{ @atom:73 @atom:73_bCH_aCH_dCH_iCH } - replace{ @atom:74 @atom:74_bC8_aC8_dC8_iC8 } - replace{ @atom:75 @atom:75_bCD_aCD_dCD_iCD } - replace{ @atom:76 @atom:76_bCT_aCT_dCT_iCT } - replace{ @atom:77 @atom:77_bC7_aC7_dC7_iC7 } - replace{ @atom:78 @atom:78_bOH_aOH_dOH_iOH } - replace{ @atom:79 @atom:79_bHO_aHO_dHO_iHO } - replace{ @atom:80 @atom:80_bC3_aC3_dC3_iC3 } - replace{ @atom:81 @atom:81_bC2_aC2_dC2_iC2 } - replace{ @atom:82 @atom:82_bSH_aSH_dSH_iSH } - replace{ @atom:83 @atom:83_bSH_aSH_dSH_iSH } - replace{ @atom:84 @atom:84_bS~_aS~_dS~_iS~ } - replace{ @atom:85 @atom:85_bS~_aS~_dS~_iS~ } - replace{ @atom:86 @atom:86_bHS_aHS_dHS_iHS } - replace{ @atom:87 @atom:87_bHS_aHS_dHS_iHS } - replace{ @atom:88 @atom:88_bC3_aC3_dC3_iC3 } - replace{ @atom:89 @atom:89_bC2_aC2_dC2_iC2 } - replace{ @atom:90 @atom:90_bC3_aC3_dC3_iC3 } - replace{ @atom:91 @atom:91_bC2_aC2_dC2_iC2 } - replace{ @atom:92 @atom:92_bC3_aC3_dC3_iC3 } - replace{ @atom:93 @atom:93_bC2_aC2_dC2_iC2 } - replace{ @atom:94 @atom:94_bNZ_aNZ_dNZ_iNZ } - replace{ @atom:95 @atom:95_bCZ_aCZ_dCZ_iCZ } - replace{ @atom:96 @atom:96_bC3_aC3_dC3_iC3 } - replace{ @atom:100 @atom:100_bDM_aDM_dDM_iDM } - replace{ @atom:101 @atom:101_bHe_aHe_dHe_iHe } - replace{ @atom:102 @atom:102_bNe_aNe_dNe_iNe } - replace{ @atom:103 @atom:103_bAr_aAr_dAr_iAr } - replace{ @atom:104 @atom:104_bKr_aKr_dKr_iKr } - replace{ @atom:105 @atom:105_bXe_aXe_dXe_iXe } - replace{ @atom:106 @atom:106_bCH_aCH_dCH_iCH } - replace{ @atom:107 @atom:107_bCT_aCT_dCT_iCT } - replace{ @atom:108 @atom:108_bOS_aOS_dOS_iOS } - replace{ @atom:109 @atom:109_bC3_aC3_dC3_iC3 } - replace{ @atom:110 @atom:110_bC2_aC2_dC2_iC2 } - replace{ @atom:118 @atom:118_bC2_aC2_dC2_iC2 } - replace{ @atom:119 @atom:119_bCl_aCl_dCl_iCl } - replace{ @atom:120 @atom:120_bCH_aCH_dCH_iCH } - replace{ @atom:121 @atom:121_bCl_aCl_dCl_iCl } - replace{ @atom:122 @atom:122_bCT_aCT_dCT_iCT } - replace{ @atom:123 @atom:123_bCl_aCl_dCl_iCl } - replace{ @atom:124 @atom:124_bSZ_aSZ_dSZ_iSZ } - replace{ @atom:125 @atom:125_bOY_aOY_dOY_iOY } - replace{ @atom:126 @atom:126_bC3_aC3_dC3_iC3 } - replace{ @atom:127 @atom:127_bNT_aNT_dNT_iNT } - replace{ @atom:128 @atom:128_bH~_aH~_dH~_iH~ } - replace{ @atom:129 @atom:129_bO~_aO~_dO~_iO~ } - replace{ @atom:130 @atom:130_bN~_aN~_dN~_iN~ } - replace{ @atom:131 @atom:131_bC~_aC~_dC~_iC~ } - replace{ @atom:132 @atom:132_bC3_aC3_dC3_iC3 } - replace{ @atom:135 @atom:135_bCT_aCT_dCT_iCT } - replace{ @atom:136 @atom:136_bCT_aCT_dCT_iCT } - replace{ @atom:137 @atom:137_bCT_aCT_dCT_iCT } - replace{ @atom:138 @atom:138_bCT_aCT_dCT_iCT } - replace{ @atom:139 @atom:139_bCT_aCT_dCT_iCT } - replace{ @atom:140 @atom:140_bHC_aHC_dHC_iHC } - replace{ @atom:141 @atom:141_bCM_aCM_dCM_iCM } - replace{ @atom:142 @atom:142_bCM_aCM_dCM_iCM } - replace{ @atom:143 @atom:143_bCM_aCM_dCM_iCM } - replace{ @atom:144 @atom:144_bHC_aHC_dHC_iHC } - replace{ @atom:145 @atom:145_bCA_aCA_dCA_iCA } - replace{ @atom:146 @atom:146_bHA_aHA_dHA_iHA } - replace{ @atom:147 @atom:147_bCB_aCB_dCB_iCB } - replace{ @atom:148 @atom:148_bCT_aCT_dCT_iCT } - replace{ @atom:149 @atom:149_bCT_aCT_dCT_iCT } - replace{ @atom:150 @atom:150_bC=_aC=_dC=_iC= } - replace{ @atom:151 @atom:151_bCl_aCl_dCl_iCl } - replace{ @atom:152 @atom:152_bCT_aCT_dCT_iCT } - replace{ @atom:153 @atom:153_bHC_aHC_dHC_iHC } - replace{ @atom:154 @atom:154_bOH_aOH_dOH_iOH } - replace{ @atom:155 @atom:155_bHO_aHO_dHO_iHO } - replace{ @atom:156 @atom:156_bHC_aHC_dHC_iHC } - replace{ @atom:157 @atom:157_bCT_aCT_dCT_iCT } - replace{ @atom:158 @atom:158_bCT_aCT_dCT_iCT } - replace{ @atom:159 @atom:159_bCT_aCT_dCT_iCT } - replace{ @atom:160 @atom:160_bOH_aOH_dOH_iOH } - replace{ @atom:165 @atom:165_bCA_aCA_dCA_iCA } - replace{ @atom:166 @atom:166_bCA_aCA_dCA_iCA } - replace{ @atom:167 @atom:167_bOH_aOH_dOH_iOH } - replace{ @atom:168 @atom:168_bHO_aHO_dHO_iHO } - replace{ @atom:169 @atom:169_bOH_aOH_dOH_iOH } - replace{ @atom:170 @atom:170_bHO_aHO_dHO_iHO } - replace{ @atom:171 @atom:171_bOH_aOH_dOH_iOH } - replace{ @atom:172 @atom:172_bHO_aHO_dHO_iHO } - replace{ @atom:173 @atom:173_bCT_aCT_dCT_iCT } - replace{ @atom:174 @atom:174_bCT_aCT_dCT_iCT } - replace{ @atom:175 @atom:175_bCT_aCT_dCT_iCT } - replace{ @atom:176 @atom:176_bHC_aHC_dHC_iHC } - replace{ @atom:177 @atom:177_bOS_aOS_dOS_iOS } - replace{ @atom:178 @atom:178_bC=_aC=_dC=_iC= } - replace{ @atom:179 @atom:179_bOS_aOS_dOS_iOS } - replace{ @atom:180 @atom:180_bOS_aOS_dOS_iOS } - replace{ @atom:181 @atom:181_bCT_aCT_dCT_iCT } - replace{ @atom:182 @atom:182_bCT_aCT_dCT_iCT } - replace{ @atom:183 @atom:183_bCT_aCT_dCT_iCT } - replace{ @atom:184 @atom:184_bCT_aCT_dCT_iCT } - replace{ @atom:185 @atom:185_bHC_aHC_dHC_iHC } - replace{ @atom:186 @atom:186_bOS_aOS_dOS_iOS } - replace{ @atom:187 @atom:187_bOH_aOH_dOH_iOH } - replace{ @atom:188 @atom:188_bHO_aHO_dHO_iHO } - replace{ @atom:189 @atom:189_bCO_aCO_dCO_iCO } - replace{ @atom:190 @atom:190_bHC_aHC_dHC_iHC } - replace{ @atom:191 @atom:191_bCO_aCO_dCO_iCO } - replace{ @atom:192 @atom:192_bHC_aHC_dHC_iHC } - replace{ @atom:193 @atom:193_bCO_aCO_dCO_iCO } - replace{ @atom:194 @atom:194_bHC_aHC_dHC_iHC } - replace{ @atom:195 @atom:195_bCO_aCO_dCO_iCO } - replace{ @atom:196 @atom:196_bHC_aHC_dHC_iHC } - replace{ @atom:197 @atom:197_bCO_aCO_dCO_iCO } - replace{ @atom:198 @atom:198_bCO_aCO_dCO_iCO } - replace{ @atom:199 @atom:199_bCA_aCA_dCA_iCA } - replace{ @atom:200 @atom:200_bSH_aSH_dSH_iSH } - replace{ @atom:201 @atom:201_bSH_aSH_dSH_iSH } - replace{ @atom:202 @atom:202_bS~_aS~_dS~_iS~ } - replace{ @atom:203 @atom:203_bS~_aS~_dS~_iS~ } - replace{ @atom:204 @atom:204_bHS_aHS_dHS_iHS } - replace{ @atom:205 @atom:205_bHS_aHS_dHS_iHS } - replace{ @atom:206 @atom:206_bCT_aCT_dCT_iCT } - replace{ @atom:207 @atom:207_bCT_aCT_dCT_iCT } - replace{ @atom:208 @atom:208_bCT_aCT_dCT_iCT } - replace{ @atom:209 @atom:209_bCT_aCT_dCT_iCT } - replace{ @atom:210 @atom:210_bCT_aCT_dCT_iCT } - replace{ @atom:211 @atom:211_bCT_aCT_dCT_iCT } - replace{ @atom:212 @atom:212_bCT_aCT_dCT_iCT } - replace{ @atom:213 @atom:213_bCT_aCT_dCT_iCT } - replace{ @atom:214 @atom:214_bCT_aCT_dCT_iCT } - replace{ @atom:215 @atom:215_bCT_aCT_dCT_iCT } - replace{ @atom:216 @atom:216_bCT_aCT_dCT_iCT } - replace{ @atom:217 @atom:217_bCT_aCT_dCT_iCT } - replace{ @atom:218 @atom:218_bCT_aCT_dCT_iCT } - replace{ @atom:219 @atom:219_bCT_aCT_dCT_iCT } - replace{ @atom:220 @atom:220_bCT_aCT_dCT_iCT } - replace{ @atom:221 @atom:221_bCA_aCA_dCA_iCA } - replace{ @atom:222 @atom:222_bS~_aS~_dS~_iS~ } - replace{ @atom:223 @atom:223_bCT_aCT_dCT_iCT } - replace{ @atom:224 @atom:224_bCT_aCT_dCT_iCT } - replace{ @atom:225 @atom:225_bCT_aCT_dCT_iCT } - replace{ @atom:226 @atom:226_bCl_aCl_dCl_iCl } - replace{ @atom:227 @atom:227_bCM_aCM_dCM_iCM } - replace{ @atom:228 @atom:228_bCA_aCA_dCA_iCA } - replace{ @atom:229 @atom:229_bCT_aCT_dCT_iCT } - replace{ @atom:230 @atom:230_bCT_aCT_dCT_iCT } - replace{ @atom:231 @atom:231_bC~_aC~_dC~_iC~ } - replace{ @atom:232 @atom:232_bC~_aC~_dC~_iC~ } - replace{ @atom:233 @atom:233_bC~_aC~_dC~_iC~ } - replace{ @atom:234 @atom:234_bC~_aC~_dC~_iC~ } - replace{ @atom:235 @atom:235_bC~_aC~_dC~_iC~ } - replace{ @atom:236 @atom:236_bO~_aO~_dO~_iO~ } - replace{ @atom:237 @atom:237_bN~_aN~_dN~_iN~ } - replace{ @atom:238 @atom:238_bN~_aN~_dN~_iN~ } - replace{ @atom:239 @atom:239_bN~_aN~_dN~_iN~ } - replace{ @atom:240 @atom:240_bH~_aH~_dH~_iH~ } - replace{ @atom:241 @atom:241_bH~_aH~_dH~_iH~ } - replace{ @atom:242 @atom:242_bCT_aCT_dCT_iCT } - replace{ @atom:243 @atom:243_bCT_aCT_dCT_iCT } - replace{ @atom:244 @atom:244_bCT_aCT_dCT_iCT } - replace{ @atom:245 @atom:245_bCT_aCT_dCT_iCT } - replace{ @atom:246 @atom:246_bCT_aCT_dCT_iCT } - replace{ @atom:247 @atom:247_bC~_aC~_dC~_iC~ } - replace{ @atom:248 @atom:248_bO~_aO~_dO~_iO~ } - replace{ @atom:249 @atom:249_bN~_aN~_dN~_iN~ } - replace{ @atom:250 @atom:250_bH~_aH~_dH~_iH~ } - replace{ @atom:251 @atom:251_bN~_aN~_dN~_iN~ } - replace{ @atom:252 @atom:252_bC~_aC~_dC~_iC~ } - replace{ @atom:253 @atom:253_bO~_aO~_dO~_iO~ } - replace{ @atom:254 @atom:254_bH~_aH~_dH~_iH~ } - replace{ @atom:255 @atom:255_bHC_aHC_dHC_iHC } - replace{ @atom:256 @atom:256_bCT_aCT_dCT_iCT } - replace{ @atom:257 @atom:257_bCT_aCT_dCT_iCT } - replace{ @atom:258 @atom:258_bCT_aCT_dCT_iCT } - replace{ @atom:259 @atom:259_bCT_aCT_dCT_iCT } - replace{ @atom:260 @atom:260_bCA_aCA_dCA_iCA } - replace{ @atom:261 @atom:261_bCZ_aCZ_dCZ_iCZ } - replace{ @atom:262 @atom:262_bNZ_aNZ_dNZ_iNZ } - replace{ @atom:263 @atom:263_bCA_aCA_dCA_iCA } - replace{ @atom:264 @atom:264_bCl_aCl_dCl_iCl } - replace{ @atom:265 @atom:265_bN~_aN~_dN~_iN~ } - replace{ @atom:266 @atom:266_bCA_aCA_dCA_iCA } - replace{ @atom:267 @atom:267_bC~_aC~_dC~_iC~ } - replace{ @atom:268 @atom:268_bOH_aOH_dOH_iOH } - replace{ @atom:269 @atom:269_bO~_aO~_dO~_iO~ } - replace{ @atom:270 @atom:270_bHO_aHO_dHO_iHO } - replace{ @atom:271 @atom:271_bC~_aC~_dC~_iC~ } - replace{ @atom:272 @atom:272_bO2_aO2_dO2_iO2 } - replace{ @atom:273 @atom:273_bCT_aCT_dCT_iCT } - replace{ @atom:274 @atom:274_bCT_aCT_dCT_iCT } - replace{ @atom:275 @atom:275_bCT_aCT_dCT_iCT } - replace{ @atom:276 @atom:276_bCT_aCT_dCT_iCT } - replace{ @atom:277 @atom:277_bC~_aC~_dC~_iC~ } - replace{ @atom:278 @atom:278_bO~_aO~_dO~_iO~ } - replace{ @atom:279 @atom:279_bHC_aHC_dHC_iHC } - replace{ @atom:280 @atom:280_bC~_aC~_dC~_iC~ } - replace{ @atom:281 @atom:281_bO~_aO~_dO~_iO~ } - replace{ @atom:282 @atom:282_bHC_aHC_dHC_iHC } - replace{ @atom:283 @atom:283_bCT_aCT_dCT_iCT } - replace{ @atom:284 @atom:284_bCT_aCT_dCT_iCT } - replace{ @atom:285 @atom:285_bCT_aCT_dCT_iCT } - replace{ @atom:286 @atom:286_bN3_aN3_dN3_iN3 } - replace{ @atom:287 @atom:287_bN3_aN3_dN3_iN3 } - replace{ @atom:288 @atom:288_bN3_aN3_dN3_iN3 } - replace{ @atom:289 @atom:289_bH3_aH3_dH3_iH3 } - replace{ @atom:290 @atom:290_bH3_aH3_dH3_iH3 } - replace{ @atom:291 @atom:291_bCT_aCT_dCT_iCT } - replace{ @atom:292 @atom:292_bCT_aCT_dCT_iCT } - replace{ @atom:293 @atom:293_bCT_aCT_dCT_iCT } - replace{ @atom:294 @atom:294_bCT_aCT_dCT_iCT } - replace{ @atom:295 @atom:295_bCT_aCT_dCT_iCT } - replace{ @atom:296 @atom:296_bCT_aCT_dCT_iCT } - replace{ @atom:297 @atom:297_bCT_aCT_dCT_iCT } - replace{ @atom:298 @atom:298_bCT_aCT_dCT_iCT } - replace{ @atom:299 @atom:299_bCT_aCT_dCT_iCT } - replace{ @atom:300 @atom:300_bN2_aN2_dN2_iN2 } - replace{ @atom:301 @atom:301_bH3_aH3_dH3_iH3 } - replace{ @atom:302 @atom:302_bCA_aCA_dCA_iCA } - replace{ @atom:303 @atom:303_bN2_aN2_dN2_iN2 } - replace{ @atom:304 @atom:304_bH3_aH3_dH3_iH3 } - replace{ @atom:305 @atom:305_bCT_aCT_dCT_iCT } - replace{ @atom:306 @atom:306_bCT_aCT_dCT_iCT } - replace{ @atom:307 @atom:307_bCT_aCT_dCT_iCT } - replace{ @atom:308 @atom:308_bCT_aCT_dCT_iCT } - replace{ @atom:309 @atom:309_bN3_aN3_dN3_iN3 } - replace{ @atom:310 @atom:310_bH3_aH3_dH3_iH3 } - replace{ @atom:311 @atom:311_bNC_aNC_dNC_iNC } - replace{ @atom:312 @atom:312_bCA_aCA_dCA_iCA } - replace{ @atom:313 @atom:313_bN2_aN2_dN2_iN2 } - replace{ @atom:314 @atom:314_bH~_aH~_dH~_iH~ } - replace{ @atom:315 @atom:315_bCA_aCA_dCA_iCA } - replace{ @atom:316 @atom:316_bHA_aHA_dHA_iHA } - replace{ @atom:317 @atom:317_bCA_aCA_dCA_iCA } - replace{ @atom:318 @atom:318_bHA_aHA_dHA_iHA } - replace{ @atom:319 @atom:319_bNA_aNA_dNA_iNA } - replace{ @atom:320 @atom:320_bC~_aC~_dC~_iC~ } - replace{ @atom:321 @atom:321_bNA_aNA_dNA_iNA } - replace{ @atom:322 @atom:322_bC~_aC~_dC~_iC~ } - replace{ @atom:323 @atom:323_bCM_aCM_dCM_iCM } - replace{ @atom:324 @atom:324_bCM_aCM_dCM_iCM } - replace{ @atom:325 @atom:325_bH~_aH~_dH~_iH~ } - replace{ @atom:326 @atom:326_bO~_aO~_dO~_iO~ } - replace{ @atom:327 @atom:327_bH~_aH~_dH~_iH~ } - replace{ @atom:328 @atom:328_bO~_aO~_dO~_iO~ } - replace{ @atom:329 @atom:329_bHC_aHC_dHC_iHC } - replace{ @atom:330 @atom:330_bHC_aHC_dHC_iHC } - replace{ @atom:331 @atom:331_bCT_aCT_dCT_iCT } - replace{ @atom:332 @atom:332_bHC_aHC_dHC_iHC } - replace{ @atom:333 @atom:333_bNA_aNA_dNA_iNA } - replace{ @atom:334 @atom:334_bC~_aC~_dC~_iC~ } - replace{ @atom:335 @atom:335_bNC_aNC_dNC_iNC } - replace{ @atom:336 @atom:336_bCA_aCA_dCA_iCA } - replace{ @atom:337 @atom:337_bCM_aCM_dCM_iCM } - replace{ @atom:338 @atom:338_bCM_aCM_dCM_iCM } - replace{ @atom:339 @atom:339_bH~_aH~_dH~_iH~ } - replace{ @atom:340 @atom:340_bO~_aO~_dO~_iO~ } - replace{ @atom:341 @atom:341_bN2_aN2_dN2_iN2 } - replace{ @atom:342 @atom:342_bH~_aH~_dH~_iH~ } - replace{ @atom:343 @atom:343_bH~_aH~_dH~_iH~ } - replace{ @atom:344 @atom:344_bHC_aHC_dHC_iHC } - replace{ @atom:345 @atom:345_bHA_aHA_dHA_iHA } - replace{ @atom:346 @atom:346_bNC_aNC_dNC_iNC } - replace{ @atom:347 @atom:347_bCQ_aCQ_dCQ_iCQ } - replace{ @atom:348 @atom:348_bNC_aNC_dNC_iNC } - replace{ @atom:349 @atom:349_bCB_aCB_dCB_iCB } - replace{ @atom:350 @atom:350_bCB_aCB_dCB_iCB } - replace{ @atom:351 @atom:351_bCA_aCA_dCA_iCA } - replace{ @atom:352 @atom:352_bNB_aNB_dNB_iNB } - replace{ @atom:353 @atom:353_bCR_aCR_dCR_iCR } - replace{ @atom:354 @atom:354_bNA_aNA_dNA_iNA } - replace{ @atom:355 @atom:355_bHA_aHA_dHA_iHA } - replace{ @atom:356 @atom:356_bN2_aN2_dN2_iN2 } - replace{ @atom:357 @atom:357_bH~_aH~_dH~_iH~ } - replace{ @atom:358 @atom:358_bH~_aH~_dH~_iH~ } - replace{ @atom:359 @atom:359_bHA_aHA_dHA_iHA } - replace{ @atom:360 @atom:360_bH~_aH~_dH~_iH~ } - replace{ @atom:361 @atom:361_bNA_aNA_dNA_iNA } - replace{ @atom:362 @atom:362_bCA_aCA_dCA_iCA } - replace{ @atom:363 @atom:363_bNC_aNC_dNC_iNC } - replace{ @atom:364 @atom:364_bCB_aCB_dCB_iCB } - replace{ @atom:365 @atom:365_bCB_aCB_dCB_iCB } - replace{ @atom:366 @atom:366_bC~_aC~_dC~_iC~ } - replace{ @atom:367 @atom:367_bH~_aH~_dH~_iH~ } - replace{ @atom:368 @atom:368_bN2_aN2_dN2_iN2 } - replace{ @atom:369 @atom:369_bH~_aH~_dH~_iH~ } - replace{ @atom:370 @atom:370_bO~_aO~_dO~_iO~ } - replace{ @atom:371 @atom:371_bCT_aCT_dCT_iCT } - replace{ @atom:372 @atom:372_bHC_aHC_dHC_iHC } - replace{ @atom:373 @atom:373_bCT_aCT_dCT_iCT } - replace{ @atom:374 @atom:374_bHC_aHC_dHC_iHC } - replace{ @atom:375 @atom:375_bCT_aCT_dCT_iCT } - replace{ @atom:376 @atom:376_bHC_aHC_dHC_iHC } - replace{ @atom:377 @atom:377_bNA_aNA_dNA_iNA } - replace{ @atom:378 @atom:378_bC~_aC~_dC~_iC~ } - replace{ @atom:379 @atom:379_bNA_aNA_dNA_iNA } - replace{ @atom:380 @atom:380_bCA_aCA_dCA_iCA } - replace{ @atom:381 @atom:381_bCM_aCM_dCM_iCM } - replace{ @atom:382 @atom:382_bCM_aCM_dCM_iCM } - replace{ @atom:383 @atom:383_bH~_aH~_dH~_iH~ } - replace{ @atom:384 @atom:384_bO~_aO~_dO~_iO~ } - replace{ @atom:385 @atom:385_bH~_aH~_dH~_iH~ } - replace{ @atom:386 @atom:386_bN2_aN2_dN2_iN2 } - replace{ @atom:387 @atom:387_bH~_aH~_dH~_iH~ } - replace{ @atom:388 @atom:388_bH~_aH~_dH~_iH~ } - replace{ @atom:389 @atom:389_bHA_aHA_dHA_iHA } - replace{ @atom:390 @atom:390_bHA_aHA_dHA_iHA } - replace{ @atom:391 @atom:391_bCT_aCT_dCT_iCT } - replace{ @atom:392 @atom:392_bHC_aHC_dHC_iHC } - replace{ @atom:393 @atom:393_bP~_aP~_dP~_iP~ } - replace{ @atom:394 @atom:394_bO2_aO2_dO2_iO2 } - replace{ @atom:395 @atom:395_bOS_aOS_dOS_iOS } - replace{ @atom:396 @atom:396_bCT_aCT_dCT_iCT } - replace{ @atom:397 @atom:397_bCM_aCM_dCM_iCM } - replace{ @atom:398 @atom:398_bCl_aCl_dCl_iCl } - replace{ @atom:399 @atom:399_bCM_aCM_dCM_iCM } - replace{ @atom:400 @atom:400_bF~_aF~_dF~_iF~ } - replace{ @atom:401 @atom:401_bCl_aCl_dCl_iCl } - replace{ @atom:402 @atom:402_bBr_aBr_dBr_iBr } - replace{ @atom:403 @atom:403_bI~_aI~_dI~_iI~ } - replace{ @atom:405 @atom:405_bN3_aN3_dN3_iN3 } - replace{ @atom:406 @atom:406_bLi_aLi_dLi_iLi } - replace{ @atom:407 @atom:407_bNa_aNa_dNa_iNa } - replace{ @atom:408 @atom:408_bK~_aK~_dK~_iK~ } - replace{ @atom:409 @atom:409_bRb_aRb_dRb_iRb } - replace{ @atom:410 @atom:410_bCs_aCs_dCs_iCs } - replace{ @atom:411 @atom:411_bMg_aMg_dMg_iMg } - replace{ @atom:412 @atom:412_bCa_aCa_dCa_iCa } - replace{ @atom:413 @atom:413_bSr_aSr_dSr_iSr } - replace{ @atom:414 @atom:414_bBa_aBa_dBa_iBa } - replace{ @atom:415 @atom:415_bC3_aC3_dC3_iC3 } - replace{ @atom:416 @atom:416_bHC_aHC_dHC_iHC } - replace{ @atom:417 @atom:417_bSH_aSH_dSH_iSH } - replace{ @atom:418 @atom:418_bC3_aC3_dC3_iC3 } - replace{ @atom:419 @atom:419_bHC_aHC_dHC_iHC } - replace{ @atom:420 @atom:420_bOH_aOH_dOH_iOH } - replace{ @atom:421 @atom:421_bCT_aCT_dCT_iCT } - replace{ @atom:422 @atom:422_bHC_aHC_dHC_iHC } - replace{ @atom:423 @atom:423_bCZ_aCZ_dCZ_iCZ } - replace{ @atom:424 @atom:424_bNZ_aNZ_dNZ_iNZ } - replace{ @atom:425 @atom:425_bC3_aC3_dC3_iC3 } - replace{ @atom:426 @atom:426_bHC_aHC_dHC_iHC } - replace{ @atom:427 @atom:427_bNC_aNC_dNC_iNC } - replace{ @atom:428 @atom:428_bH~_aH~_dH~_iH~ } - replace{ @atom:429 @atom:429_bC3_aC3_dC3_iC3 } - replace{ @atom:430 @atom:430_bHC_aHC_dHC_iHC } - replace{ @atom:431 @atom:431_bCT_aCT_dCT_iCT } - replace{ @atom:432 @atom:432_bHC_aHC_dHC_iHC } - replace{ @atom:433 @atom:433_bLP_aLP_dLP_iLP } - replace{ @atom:434 @atom:434_bOH_aOH_dOH_iOH } - replace{ @atom:435 @atom:435_bHO_aHO_dHO_iHO } - replace{ @atom:436 @atom:436_bU~_aU~_dU~_iU~ } - replace{ @atom:437 @atom:437_bOU_aOU_dOU_iOU } - replace{ @atom:438 @atom:438_bCT_aCT_dCT_iCT } - replace{ @atom:439 @atom:439_bOS_aOS_dOS_iOS } - replace{ @atom:440 @atom:440_bP~_aP~_dP~_iP~ } - replace{ @atom:441 @atom:441_bO2_aO2_dO2_iO2 } - replace{ @atom:442 @atom:442_bOS_aOS_dOS_iOS } - replace{ @atom:443 @atom:443_bCT_aCT_dCT_iCT } - replace{ @atom:444 @atom:444_bHC_aHC_dHC_iHC } - replace{ @atom:445 @atom:445_bP~_aP~_dP~_iP~ } - replace{ @atom:446 @atom:446_bO2_aO2_dO2_iO2 } - replace{ @atom:447 @atom:447_bOS_aOS_dOS_iOS } - replace{ @atom:448 @atom:448_bCT_aCT_dCT_iCT } - replace{ @atom:449 @atom:449_bHC_aHC_dHC_iHC } - replace{ @atom:450 @atom:450_bP~_aP~_dP~_iP~ } - replace{ @atom:451 @atom:451_bO2_aO2_dO2_iO2 } - replace{ @atom:452 @atom:452_bOS_aOS_dOS_iOS } - replace{ @atom:453 @atom:453_bCT_aCT_dCT_iCT } - replace{ @atom:454 @atom:454_bHC_aHC_dHC_iHC } - replace{ @atom:455 @atom:455_bCT_aCT_dCT_iCT } - replace{ @atom:456 @atom:456_bHC_aHC_dHC_iHC } - replace{ @atom:457 @atom:457_bCA_aCA_dCA_iCA } - replace{ @atom:458 @atom:458_bCT_aCT_dCT_iCT } - replace{ @atom:459 @atom:459_bHC_aHC_dHC_iHC } - replace{ @atom:460 @atom:460_bCA_aCA_dCA_iCA } - replace{ @atom:461 @atom:461_bCT_aCT_dCT_iCT } - replace{ @atom:462 @atom:462_bHC_aHC_dHC_iHC } - replace{ @atom:463 @atom:463_bCA_aCA_dCA_iCA } - replace{ @atom:464 @atom:464_bCT_aCT_dCT_iCT } - replace{ @atom:465 @atom:465_bC~_aC~_dC~_iC~ } - replace{ @atom:466 @atom:466_bO~_aO~_dO~_iO~ } - replace{ @atom:467 @atom:467_bOS_aOS_dOS_iOS } - replace{ @atom:468 @atom:468_bCT_aCT_dCT_iCT } - replace{ @atom:469 @atom:469_bHC_aHC_dHC_iHC } - replace{ @atom:470 @atom:470_bC~_aC~_dC~_iC~ } - replace{ @atom:471 @atom:471_bC~_aC~_dC~_iC~ } - replace{ @atom:472 @atom:472_bCA_aCA_dCA_iCA } - replace{ @atom:473 @atom:473_bOS_aOS_dOS_iOS } - replace{ @atom:474 @atom:474_bSY_aSY_dSY_iSY } - replace{ @atom:475 @atom:475_bOY_aOY_dOY_iOY } - replace{ @atom:476 @atom:476_bCT_aCT_dCT_iCT } - replace{ @atom:477 @atom:477_bHC_aHC_dHC_iHC } - replace{ @atom:478 @atom:478_bN~_aN~_dN~_iN~ } - replace{ @atom:479 @atom:479_bH~_aH~_dH~_iH~ } - replace{ @atom:480 @atom:480_bN~_aN~_dN~_iN~ } - replace{ @atom:481 @atom:481_bH~_aH~_dH~_iH~ } - replace{ @atom:482 @atom:482_bCT_aCT_dCT_iCT } - replace{ @atom:483 @atom:483_bHC_aHC_dHC_iHC } - replace{ @atom:484 @atom:484_bCT_aCT_dCT_iCT } - replace{ @atom:485 @atom:485_bHC_aHC_dHC_iHC } - replace{ @atom:486 @atom:486_bCT_aCT_dCT_iCT } - replace{ @atom:487 @atom:487_bHC_aHC_dHC_iHC } - replace{ @atom:488 @atom:488_bCA_aCA_dCA_iCA } - replace{ @atom:489 @atom:489_bCA_aCA_dCA_iCA } - replace{ @atom:490 @atom:490_bCT_aCT_dCT_iCT } - replace{ @atom:491 @atom:491_bCT_aCT_dCT_iCT } - replace{ @atom:492 @atom:492_bCT_aCT_dCT_iCT } - replace{ @atom:493 @atom:493_bSY_aSY_dSY_iSY } - replace{ @atom:494 @atom:494_bOY_aOY_dOY_iOY } - replace{ @atom:495 @atom:495_bSZ_aSZ_dSZ_iSZ } - replace{ @atom:496 @atom:496_bSZ_aSZ_dSZ_iSZ } - replace{ @atom:497 @atom:497_bOY_aOY_dOY_iOY } - replace{ @atom:498 @atom:498_bCT_aCT_dCT_iCT } - replace{ @atom:499 @atom:499_bCT_aCT_dCT_iCT } - replace{ @atom:500 @atom:500_bCS_aCS_dCS_iCS } - replace{ @atom:501 @atom:501_bCB_aCB_dCB_iCB } - replace{ @atom:502 @atom:502_bCN_aCN_dCN_iCN } - replace{ @atom:503 @atom:503_bNA_aNA_dNA_iNA } - replace{ @atom:504 @atom:504_bH~_aH~_dH~_iH~ } - replace{ @atom:505 @atom:505_bCT_aCT_dCT_iCT } - replace{ @atom:506 @atom:506_bCR_aCR_dCR_iCR } - replace{ @atom:507 @atom:507_bCV_aCV_dCV_iCV } - replace{ @atom:508 @atom:508_bCW_aCW_dCW_iCW } - replace{ @atom:509 @atom:509_bCR_aCR_dCR_iCR } - replace{ @atom:510 @atom:510_bCX_aCX_dCX_iCX } - replace{ @atom:511 @atom:511_bNB_aNB_dNB_iNB } - replace{ @atom:512 @atom:512_bNA_aNA_dNA_iNA } - replace{ @atom:513 @atom:513_bH~_aH~_dH~_iH~ } - replace{ @atom:514 @atom:514_bCW_aCW_dCW_iCW } - replace{ @atom:515 @atom:515_bCT_aCT_dCT_iCT } - replace{ @atom:516 @atom:516_bCT_aCT_dCT_iCT } - replace{ @atom:517 @atom:517_bCM_aCM_dCM_iCM } - replace{ @atom:518 @atom:518_bCM_aCM_dCM_iCM } - replace{ @atom:519 @atom:519_bC!_aC!_dC!_iC! } - replace{ @atom:520 @atom:520_bNC_aNC_dNC_iNC } - replace{ @atom:521 @atom:521_bCA_aCA_dCA_iCA } - replace{ @atom:522 @atom:522_bCA_aCA_dCA_iCA } - replace{ @atom:523 @atom:523_bCA_aCA_dCA_iCA } - replace{ @atom:524 @atom:524_bHA_aHA_dHA_iHA } - replace{ @atom:525 @atom:525_bHA_aHA_dHA_iHA } - replace{ @atom:526 @atom:526_bHA_aHA_dHA_iHA } - replace{ @atom:527 @atom:527_bNC_aNC_dNC_iNC } - replace{ @atom:528 @atom:528_bCA_aCA_dCA_iCA } - replace{ @atom:529 @atom:529_bHA_aHA_dHA_iHA } - replace{ @atom:530 @atom:530_bNC_aNC_dNC_iNC } - replace{ @atom:531 @atom:531_bCQ_aCQ_dCQ_iCQ } - replace{ @atom:532 @atom:532_bCA_aCA_dCA_iCA } - replace{ @atom:533 @atom:533_bCA_aCA_dCA_iCA } - replace{ @atom:534 @atom:534_bHA_aHA_dHA_iHA } - replace{ @atom:535 @atom:535_bHA_aHA_dHA_iHA } - replace{ @atom:536 @atom:536_bHA_aHA_dHA_iHA } - replace{ @atom:537 @atom:537_bNC_aNC_dNC_iNC } - replace{ @atom:538 @atom:538_bCA_aCA_dCA_iCA } - replace{ @atom:539 @atom:539_bCA_aCA_dCA_iCA } - replace{ @atom:540 @atom:540_bHA_aHA_dHA_iHA } - replace{ @atom:541 @atom:541_bHA_aHA_dHA_iHA } - replace{ @atom:542 @atom:542_bNA_aNA_dNA_iNA } - replace{ @atom:543 @atom:543_bCW_aCW_dCW_iCW } - replace{ @atom:544 @atom:544_bCS_aCS_dCS_iCS } - replace{ @atom:545 @atom:545_bH~_aH~_dH~_iH~ } - replace{ @atom:546 @atom:546_bHA_aHA_dHA_iHA } - replace{ @atom:547 @atom:547_bHA_aHA_dHA_iHA } - replace{ @atom:548 @atom:548_bNA_aNA_dNA_iNA } - replace{ @atom:549 @atom:549_bNB_aNB_dNB_iNB } - replace{ @atom:550 @atom:550_bCU_aCU_dCU_iCU } - replace{ @atom:551 @atom:551_bCS_aCS_dCS_iCS } - replace{ @atom:552 @atom:552_bCW_aCW_dCW_iCW } - replace{ @atom:553 @atom:553_bH~_aH~_dH~_iH~ } - replace{ @atom:554 @atom:554_bHA_aHA_dHA_iHA } - replace{ @atom:555 @atom:555_bHA_aHA_dHA_iHA } - replace{ @atom:556 @atom:556_bHA_aHA_dHA_iHA } - replace{ @atom:557 @atom:557_bNA_aNA_dNA_iNA } - replace{ @atom:558 @atom:558_bCR_aCR_dCR_iCR } - replace{ @atom:559 @atom:559_bNB_aNB_dNB_iNB } - replace{ @atom:560 @atom:560_bCV_aCV_dCV_iCV } - replace{ @atom:561 @atom:561_bCW_aCW_dCW_iCW } - replace{ @atom:562 @atom:562_bH~_aH~_dH~_iH~ } - replace{ @atom:563 @atom:563_bHA_aHA_dHA_iHA } - replace{ @atom:564 @atom:564_bHA_aHA_dHA_iHA } - replace{ @atom:565 @atom:565_bHA_aHA_dHA_iHA } - replace{ @atom:566 @atom:566_bOA_aOA_dOA_iOA } - replace{ @atom:567 @atom:567_bCW_aCW_dCW_iCW } - replace{ @atom:568 @atom:568_bCS_aCS_dCS_iCS } - replace{ @atom:569 @atom:569_bHA_aHA_dHA_iHA } - replace{ @atom:570 @atom:570_bHA_aHA_dHA_iHA } - replace{ @atom:571 @atom:571_bOS_aOS_dOS_iOS } - replace{ @atom:572 @atom:572_bCR_aCR_dCR_iCR } - replace{ @atom:573 @atom:573_bNB_aNB_dNB_iNB } - replace{ @atom:574 @atom:574_bCV_aCV_dCV_iCV } - replace{ @atom:575 @atom:575_bCW_aCW_dCW_iCW } - replace{ @atom:576 @atom:576_bHA_aHA_dHA_iHA } - replace{ @atom:577 @atom:577_bHA_aHA_dHA_iHA } - replace{ @atom:578 @atom:578_bHA_aHA_dHA_iHA } - replace{ @atom:579 @atom:579_bOS_aOS_dOS_iOS } - replace{ @atom:580 @atom:580_bNB_aNB_dNB_iNB } - replace{ @atom:581 @atom:581_bCU_aCU_dCU_iCU } - replace{ @atom:582 @atom:582_bCS_aCS_dCS_iCS } - replace{ @atom:583 @atom:583_bCW_aCW_dCW_iCW } - replace{ @atom:584 @atom:584_bHA_aHA_dHA_iHA } - replace{ @atom:585 @atom:585_bHA_aHA_dHA_iHA } - replace{ @atom:586 @atom:586_bHA_aHA_dHA_iHA } - replace{ @atom:587 @atom:587_bNA_aNA_dNA_iNA } - replace{ @atom:588 @atom:588_bCW_aCW_dCW_iCW } - replace{ @atom:589 @atom:589_bCS_aCS_dCS_iCS } - replace{ @atom:590 @atom:590_bCA_aCA_dCA_iCA } - replace{ @atom:591 @atom:591_bCA_aCA_dCA_iCA } - replace{ @atom:592 @atom:592_bCA_aCA_dCA_iCA } - replace{ @atom:593 @atom:593_bCA_aCA_dCA_iCA } - replace{ @atom:594 @atom:594_bCW_aCW_dCW_iCW } - replace{ @atom:595 @atom:595_bCS_aCS_dCS_iCS } - replace{ @atom:596 @atom:596_bH~_aH~_dH~_iH~ } - replace{ @atom:597 @atom:597_bHA_aHA_dHA_iHA } - replace{ @atom:598 @atom:598_bHA_aHA_dHA_iHA } - replace{ @atom:599 @atom:599_bHA_aHA_dHA_iHA } - replace{ @atom:600 @atom:600_bHA_aHA_dHA_iHA } - replace{ @atom:601 @atom:601_bHA_aHA_dHA_iHA } - replace{ @atom:602 @atom:602_bHA_aHA_dHA_iHA } - replace{ @atom:603 @atom:603_bNC_aNC_dNC_iNC } - replace{ @atom:604 @atom:604_bCA_aCA_dCA_iCA } - replace{ @atom:605 @atom:605_bCA_aCA_dCA_iCA } - replace{ @atom:606 @atom:606_bCA_aCA_dCA_iCA } - replace{ @atom:607 @atom:607_bCA_aCA_dCA_iCA } - replace{ @atom:608 @atom:608_bCA_aCA_dCA_iCA } - replace{ @atom:609 @atom:609_bCA_aCA_dCA_iCA } - replace{ @atom:610 @atom:610_bCA_aCA_dCA_iCA } - replace{ @atom:611 @atom:611_bCA_aCA_dCA_iCA } - replace{ @atom:612 @atom:612_bCA_aCA_dCA_iCA } - replace{ @atom:613 @atom:613_bHA_aHA_dHA_iHA } - replace{ @atom:614 @atom:614_bHA_aHA_dHA_iHA } - replace{ @atom:615 @atom:615_bHA_aHA_dHA_iHA } - replace{ @atom:616 @atom:616_bHA_aHA_dHA_iHA } - replace{ @atom:617 @atom:617_bHA_aHA_dHA_iHA } - replace{ @atom:618 @atom:618_bHA_aHA_dHA_iHA } - replace{ @atom:619 @atom:619_bHA_aHA_dHA_iHA } - replace{ @atom:620 @atom:620_bNC_aNC_dNC_iNC } - replace{ @atom:621 @atom:621_bCQ_aCQ_dCQ_iCQ } - replace{ @atom:622 @atom:622_bNC_aNC_dNC_iNC } - replace{ @atom:623 @atom:623_bCB_aCB_dCB_iCB } - replace{ @atom:624 @atom:624_bCB_aCB_dCB_iCB } - replace{ @atom:625 @atom:625_bCA_aCA_dCA_iCA } - replace{ @atom:626 @atom:626_bNB_aNB_dNB_iNB } - replace{ @atom:627 @atom:627_bCR_aCR_dCR_iCR } - replace{ @atom:628 @atom:628_bNA_aNA_dNA_iNA } - replace{ @atom:629 @atom:629_bHA_aHA_dHA_iHA } - replace{ @atom:630 @atom:630_bHA_aHA_dHA_iHA } - replace{ @atom:631 @atom:631_bHA_aHA_dHA_iHA } - replace{ @atom:632 @atom:632_bH~_aH~_dH~_iH~ } - replace{ @atom:633 @atom:633_bSA_aSA_dSA_iSA } - replace{ @atom:634 @atom:634_bCR_aCR_dCR_iCR } - replace{ @atom:635 @atom:635_bNB_aNB_dNB_iNB } - replace{ @atom:636 @atom:636_bCV_aCV_dCV_iCV } - replace{ @atom:637 @atom:637_bCW_aCW_dCW_iCW } - replace{ @atom:638 @atom:638_bHA_aHA_dHA_iHA } - replace{ @atom:639 @atom:639_bHA_aHA_dHA_iHA } - replace{ @atom:640 @atom:640_bHA_aHA_dHA_iHA } - replace{ @atom:641 @atom:641_bNC_aNC_dNC_iNC } - replace{ @atom:642 @atom:642_bCQ_aCQ_dCQ_iCQ } - replace{ @atom:643 @atom:643_bHA_aHA_dHA_iHA } - replace{ @atom:644 @atom:644_bCA_aCA_dCA_iCA } - replace{ @atom:645 @atom:645_bCT_aCT_dCT_iCT } - replace{ @atom:646 @atom:646_bNC_aNC_dNC_iNC } - replace{ @atom:647 @atom:647_bCA_aCA_dCA_iCA } - replace{ @atom:648 @atom:648_bCA_aCA_dCA_iCA } - replace{ @atom:649 @atom:649_bCA_aCA_dCA_iCA } - replace{ @atom:650 @atom:650_bCA_aCA_dCA_iCA } - replace{ @atom:651 @atom:651_bCA_aCA_dCA_iCA } - replace{ @atom:652 @atom:652_bCA_aCA_dCA_iCA } - replace{ @atom:653 @atom:653_bHA_aHA_dHA_iHA } - replace{ @atom:654 @atom:654_bHA_aHA_dHA_iHA } - replace{ @atom:655 @atom:655_bHA_aHA_dHA_iHA } - replace{ @atom:656 @atom:656_bHA_aHA_dHA_iHA } - replace{ @atom:657 @atom:657_bNA_aNA_dNA_iNA } - replace{ @atom:658 @atom:658_bCR_aCR_dCR_iCR } - replace{ @atom:659 @atom:659_bNB_aNB_dNB_iNB } - replace{ @atom:660 @atom:660_bCV_aCV_dCV_iCV } - replace{ @atom:661 @atom:661_bCW_aCW_dCW_iCW } - replace{ @atom:662 @atom:662_bCT_aCT_dCT_iCT } - replace{ @atom:663 @atom:663_bHA_aHA_dHA_iHA } - replace{ @atom:664 @atom:664_bHA_aHA_dHA_iHA } - replace{ @atom:665 @atom:665_bHA_aHA_dHA_iHA } - replace{ @atom:666 @atom:666_bHC_aHC_dHC_iHC } - replace{ @atom:667 @atom:667_bCT_aCT_dCT_iCT } - replace{ @atom:668 @atom:668_bCT_aCT_dCT_iCT } - replace{ @atom:669 @atom:669_bCT_aCT_dCT_iCT } - replace{ @atom:670 @atom:670_bCT_aCT_dCT_iCT } - replace{ @atom:671 @atom:671_bCT_aCT_dCT_iCT } - replace{ @atom:672 @atom:672_bCT_aCT_dCT_iCT } - replace{ @atom:673 @atom:673_bCT_aCT_dCT_iCT } - replace{ @atom:674 @atom:674_bCT_aCT_dCT_iCT } - replace{ @atom:675 @atom:675_bCT_aCT_dCT_iCT } - replace{ @atom:676 @atom:676_bCT_aCT_dCT_iCT } - replace{ @atom:677 @atom:677_bCT_aCT_dCT_iCT } - replace{ @atom:678 @atom:678_bCT_aCT_dCT_iCT } - replace{ @atom:679 @atom:679_bCT_aCT_dCT_iCT } - replace{ @atom:680 @atom:680_bCT_aCT_dCT_iCT } - replace{ @atom:681 @atom:681_bCT_aCT_dCT_iCT } - replace{ @atom:682 @atom:682_bSH_aSH_dSH_iSH } - replace{ @atom:683 @atom:683_bHS_aHS_dHS_iHS } - replace{ @atom:684 @atom:684_bCA_aCA_dCA_iCA } - replace{ @atom:685 @atom:685_bC^_aC^_dC^_iC^ } - replace{ @atom:686 @atom:686_bN^_aN^_dN^_iN^ } - replace{ @atom:687 @atom:687_bCY_aCY_dCY_iCY } - replace{ @atom:688 @atom:688_bCY_aCY_dCY_iCY } - replace{ @atom:689 @atom:689_bCT_aCT_dCT_iCT } - replace{ @atom:690 @atom:690_bC!_aC!_dC!_iC! } - replace{ @atom:691 @atom:691_bC!_aC!_dC!_iC! } - replace{ @atom:692 @atom:692_bC!_aC!_dC!_iC! } - replace{ @atom:693 @atom:693_bC!_aC!_dC!_iC! } - replace{ @atom:694 @atom:694_bC!_aC!_dC!_iC! } - replace{ @atom:695 @atom:695_bC!_aC!_dC!_iC! } - replace{ @atom:696 @atom:696_bS~_aS~_dS~_iS~ } - replace{ @atom:697 @atom:697_bAc_aAc_dAc_iAc } - replace{ @atom:698 @atom:698_bTh_aTh_dTh_iTh } - replace{ @atom:699 @atom:699_bAm_aAm_dAm_iAm } - replace{ @atom:700 @atom:700_bC+_aC+_dC+_iC+ } - replace{ @atom:701 @atom:701_bCT_aCT_dCT_iCT } - replace{ @atom:702 @atom:702_bHC_aHC_dHC_iHC } - replace{ @atom:703 @atom:703_bLa_aLa_dLa_iLa } - replace{ @atom:704 @atom:704_bNd_aNd_dNd_iNd } - replace{ @atom:705 @atom:705_bEu_aEu_dEu_iEu } - replace{ @atom:706 @atom:706_bGd_aGd_dGd_iGd } - replace{ @atom:707 @atom:707_bYb_aYb_dYb_iYb } - replace{ @atom:708 @atom:708_bCM_aCM_dCM_iCM } - replace{ @atom:709 @atom:709_bCl_aCl_dCl_iCl } - replace{ @atom:710 @atom:710_bHC_aHC_dHC_iHC } - replace{ @atom:711 @atom:711_bCY_aCY_dCY_iCY } - replace{ @atom:712 @atom:712_bCY_aCY_dCY_iCY } - replace{ @atom:713 @atom:713_bCY_aCY_dCY_iCY } - replace{ @atom:714 @atom:714_bCY_aCY_dCY_iCY } - replace{ @atom:715 @atom:715_bCY_aCY_dCY_iCY } - replace{ @atom:716 @atom:716_bCY_aCY_dCY_iCY } - replace{ @atom:718 @atom:718_bCA_aCA_dCA_iCA } - replace{ @atom:719 @atom:719_bF~_aF~_dF~_iF~ } - replace{ @atom:720 @atom:720_bCA_aCA_dCA_iCA } - replace{ @atom:721 @atom:721_bF~_aF~_dF~_iF~ } - replace{ @atom:722 @atom:722_bBr_aBr_dBr_iBr } - replace{ @atom:723 @atom:723_bC2_aC2_dC2_iC2 } - replace{ @atom:724 @atom:724_bCA_aCA_dCA_iCA } - replace{ @atom:725 @atom:725_bCT_aCT_dCT_iCT } - replace{ @atom:726 @atom:726_bF~_aF~_dF~_iF~ } - replace{ @atom:727 @atom:727_bCA_aCA_dCA_iCA } - replace{ @atom:728 @atom:728_bF~_aF~_dF~_iF~ } - replace{ @atom:729 @atom:729_bCA_aCA_dCA_iCA } - replace{ @atom:730 @atom:730_bBr_aBr_dBr_iBr } - replace{ @atom:731 @atom:731_bCA_aCA_dCA_iCA } - replace{ @atom:732 @atom:732_bI~_aI~_dI~_iI~ } - replace{ @atom:733 @atom:733_bCY_aCY_dCY_iCY } - replace{ @atom:734 @atom:734_bSH_aSH_dSH_iSH } - replace{ @atom:735 @atom:735_bCA_aCA_dCA_iCA } - replace{ @atom:736 @atom:736_bCA_aCA_dCA_iCA } - replace{ @atom:737 @atom:737_bCA_aCA_dCA_iCA } - replace{ @atom:738 @atom:738_bCA_aCA_dCA_iCA } - replace{ @atom:739 @atom:739_bCA_aCA_dCA_iCA } - replace{ @atom:740 @atom:740_bHA_aHA_dHA_iHA } - replace{ @atom:741 @atom:741_bHA_aHA_dHA_iHA } - replace{ @atom:742 @atom:742_bCA_aCA_dCA_iCA } - replace{ @atom:743 @atom:743_bN2_aN2_dN2_iN2 } - replace{ @atom:744 @atom:744_bH~_aH~_dH~_iH~ } - replace{ @atom:745 @atom:745_bH~_aH~_dH~_iH~ } - replace{ @atom:746 @atom:746_bHA_aHA_dHA_iHA } - replace{ @atom:747 @atom:747_bCT_aCT_dCT_iCT } - replace{ @atom:748 @atom:748_bCT_aCT_dCT_iCT } - replace{ @atom:749 @atom:749_bNY_aNY_dNY_iNY } - replace{ @atom:750 @atom:750_bNC_aNC_dNC_iNC } - replace{ @atom:751 @atom:751_bNY_aNY_dNY_iNY } - replace{ @atom:752 @atom:752_bCA_aCA_dCA_iCA } - replace{ @atom:753 @atom:753_bNZ_aNZ_dNZ_iNZ } - replace{ @atom:754 @atom:754_bCZ_aCZ_dCZ_iCZ } - replace{ @atom:755 @atom:755_bCT_aCT_dCT_iCT } - replace{ @atom:756 @atom:756_bCT_aCT_dCT_iCT } - replace{ @atom:757 @atom:757_bCT_aCT_dCT_iCT } - replace{ @atom:758 @atom:758_bCT_aCT_dCT_iCT } - replace{ @atom:759 @atom:759_bHC_aHC_dHC_iHC } - replace{ @atom:760 @atom:760_bNO_aNO_dNO_iNO } - replace{ @atom:761 @atom:761_bON_aON_dON_iON } - replace{ @atom:762 @atom:762_bCT_aCT_dCT_iCT } - replace{ @atom:763 @atom:763_bHC_aHC_dHC_iHC } - replace{ @atom:764 @atom:764_bCT_aCT_dCT_iCT } - replace{ @atom:765 @atom:765_bCT_aCT_dCT_iCT } - replace{ @atom:766 @atom:766_bCT_aCT_dCT_iCT } - replace{ @atom:767 @atom:767_bNO_aNO_dNO_iNO } - replace{ @atom:768 @atom:768_bCA_aCA_dCA_iCA } - replace{ @atom:769 @atom:769_bCT_aCT_dCT_iCT } - replace{ @atom:770 @atom:770_bNC_aNC_dNC_iNC } - replace{ @atom:771 @atom:771_bO~_aO~_dO~_iO~ } - replace{ @atom:772 @atom:772_bC~_aC~_dC~_iC~ } - replace{ @atom:773 @atom:773_bOS_aOS_dOS_iOS } - replace{ @atom:774 @atom:774_bCT_aCT_dCT_iCT } - replace{ @atom:775 @atom:775_bCT_aCT_dCT_iCT } - replace{ @atom:776 @atom:776_bCT_aCT_dCT_iCT } - replace{ @atom:777 @atom:777_bHC_aHC_dHC_iHC } - replace{ @atom:778 @atom:778_bHC_aHC_dHC_iHC } - replace{ @atom:779 @atom:779_bHC_aHC_dHC_iHC } - replace{ @atom:780 @atom:780_bOS_aOS_dOS_iOS } - replace{ @atom:781 @atom:781_bP+_aP+_dP+_iP+ } - replace{ @atom:782 @atom:782_bCT_aCT_dCT_iCT } - replace{ @atom:783 @atom:783_bCT_aCT_dCT_iCT } - replace{ @atom:784 @atom:784_bHC_aHC_dHC_iHC } - replace{ @atom:785 @atom:785_bP~_aP~_dP~_iP~ } - replace{ @atom:786 @atom:786_bF~_aF~_dF~_iF~ } - replace{ @atom:787 @atom:787_bN~_aN~_dN~_iN~ } - replace{ @atom:788 @atom:788_bO~_aO~_dO~_iO~ } - replace{ @atom:789 @atom:789_bCT_aCT_dCT_iCT } - replace{ @atom:790 @atom:790_bCA_aCA_dCA_iCA } - replace{ @atom:791 @atom:791_bCF_aCF_dCF_iCF } - replace{ @atom:792 @atom:792_bF~_aF~_dF~_iF~ } - replace{ @atom:793 @atom:793_bCA_aCA_dCA_iCA } - replace{ @atom:794 @atom:794_bHC_aHC_dHC_iHC } - replace{ @atom:798 @atom:798_bCT_aCT_dCT_iCT } - replace{ @atom:799 @atom:799_bHC_aHC_dHC_iHC } - replace{ @atom:900 @atom:900_bNT_aNT_dNT_iNT } - replace{ @atom:901 @atom:901_bNT_aNT_dNT_iNT } - replace{ @atom:902 @atom:902_bNT_aNT_dNT_iNT } - replace{ @atom:903 @atom:903_bCT_aCT_dCT_iCT } - replace{ @atom:904 @atom:904_bCT_aCT_dCT_iCT } - replace{ @atom:905 @atom:905_bCT_aCT_dCT_iCT } - replace{ @atom:906 @atom:906_bCT_aCT_dCT_iCT } - replace{ @atom:907 @atom:907_bCT_aCT_dCT_iCT } - replace{ @atom:908 @atom:908_bCT_aCT_dCT_iCT } - replace{ @atom:909 @atom:909_bH~_aH~_dH~_iH~ } - replace{ @atom:910 @atom:910_bH~_aH~_dH~_iH~ } - replace{ @atom:911 @atom:911_bHC_aHC_dHC_iHC } - replace{ @atom:912 @atom:912_bCT_aCT_dCT_iCT } - replace{ @atom:913 @atom:913_bCT_aCT_dCT_iCT } - replace{ @atom:914 @atom:914_bCT_aCT_dCT_iCT } - replace{ @atom:915 @atom:915_bCT_aCT_dCT_iCT } - replace{ @atom:916 @atom:916_bCA_aCA_dCA_iCA } - replace{ @atom:917 @atom:917_bCA_aCA_dCA_iCA } - replace{ @atom:918 @atom:918_bCA_aCA_dCA_iCA } - replace{ @atom:919 @atom:919_bCT_aCT_dCT_iCT } - replace{ @atom:920 @atom:920_bCT_aCT_dCT_iCT } - replace{ @atom:921 @atom:921_bCT_aCT_dCT_iCT } - replace{ @atom:922 @atom:922_bCT_aCT_dCT_iCT } - replace{ @atom:923 @atom:923_bCT_aCT_dCT_iCT } - replace{ @atom:924 @atom:924_bCT_aCT_dCT_iCT } - replace{ @atom:925 @atom:925_bCZ_aCZ_dCZ_iCZ } - replace{ @atom:926 @atom:926_bHC_aHC_dHC_iHC } - replace{ @atom:927 @atom:927_bCT_aCT_dCT_iCT } - replace{ @atom:928 @atom:928_bCT_aCT_dCT_iCT } - replace{ @atom:929 @atom:929_bCT_aCT_dCT_iCT } - replace{ @atom:930 @atom:930_bCT_aCT_dCT_iCT } - replace{ @atom:931 @atom:931_bCO_aCO_dCO_iCO } - replace{ @atom:932 @atom:932_bCO_aCO_dCO_iCO } - replace{ @atom:933 @atom:933_bCO_aCO_dCO_iCO } - replace{ @atom:934 @atom:934_bOH_aOH_dOH_iOH } - replace{ @atom:935 @atom:935_bHO_aHO_dHO_iHO } - replace{ @atom:936 @atom:936_bN§_aN§_dN§_iN§ } - replace{ @atom:937 @atom:937_bN§_aN§_dN§_iN§ } - replace{ @atom:938 @atom:938_bN§_aN§_dN§_iN§ } - replace{ @atom:939 @atom:939_bCZ_aCZ_dCZ_iCZ } - replace{ @atom:940 @atom:940_bN3_aN3_dN3_iN3 } - replace{ @atom:941 @atom:941_bH3_aH3_dH3_iH3 } - replace{ @atom:942 @atom:942_bCT_aCT_dCT_iCT } - replace{ @atom:943 @atom:943_bCT_aCT_dCT_iCT } - replace{ @atom:944 @atom:944_bCT_aCT_dCT_iCT } - replace{ @atom:945 @atom:945_bCT_aCT_dCT_iCT } - replace{ @atom:946 @atom:946_bCW_aCW_dCW_iCW } - replace{ @atom:947 @atom:947_bCS_aCS_dCS_iCS } - replace{ @atom:948 @atom:948_bC!_aC!_dC!_iC! } - replace{ @atom:949 @atom:949_bC!_aC!_dC!_iC! } - replace{ @atom:950 @atom:950_bHC_aHC_dHC_iHC } - replace{ @atom:951 @atom:951_bCT_aCT_dCT_iCT } - replace{ @atom:952 @atom:952_bC~_aC~_dC~_iC~ } - replace{ @atom:953 @atom:953_bN3_aN3_dN3_iN3 } - replace{ @atom:954 @atom:954_bO2_aO2_dO2_iO2 } - replace{ @atom:955 @atom:955_bH3_aH3_dH3_iH3 } - replace{ @atom:956 @atom:956_bF~_aF~_dF~_iF~ } - replace{ @atom:957 @atom:957_bCT_aCT_dCT_iCT } - replace{ @atom:958 @atom:958_bHC_aHC_dHC_iHC } - replace{ @atom:959 @atom:959_bCT_aCT_dCT_iCT } - replace{ @atom:960 @atom:960_bCT_aCT_dCT_iCT } - replace{ @atom:961 @atom:961_bCF_aCF_dCF_iCF } - replace{ @atom:962 @atom:962_bCF_aCF_dCF_iCF } - replace{ @atom:963 @atom:963_bCF_aCF_dCF_iCF } - replace{ @atom:964 @atom:964_bCF_aCF_dCF_iCF } - replace{ @atom:965 @atom:965_bF~_aF~_dF~_iF~ } - replace{ @atom:966 @atom:966_bCT_aCT_dCT_iCT } - replace{ @atom:967 @atom:967_bHC_aHC_dHC_iHC } - replace{ @atom:968 @atom:968_bCT_aCT_dCT_iCT } - replace{ @atom:969 @atom:969_bCT_aCT_dCT_iCT } - replace{ @atom:970 @atom:970_bCl_aCl_dCl_iCl } - replace{ @atom:971 @atom:971_bCT_aCT_dCT_iCT } - replace{ @atom:972 @atom:972_bHC_aHC_dHC_iHC } - replace{ @atom:973 @atom:973_bCT_aCT_dCT_iCT } - replace{ @atom:974 @atom:974_bCT_aCT_dCT_iCT } - replace{ @atom:975 @atom:975_bBr_aBr_dBr_iBr } - replace{ @atom:976 @atom:976_bCT_aCT_dCT_iCT } - replace{ @atom:977 @atom:977_bHC_aHC_dHC_iHC } - replace{ @atom:978 @atom:978_bCT_aCT_dCT_iCT } - replace{ @atom:979 @atom:979_bCT_aCT_dCT_iCT } - replace{ @atom:980 @atom:980_bF~_aF~_dF~_iF~ } - replace{ @atom:981 @atom:981_bCl_aCl_dCl_iCl } - replace{ @atom:982 @atom:982_bBr_aBr_dBr_iBr } - replace{ @atom:983 @atom:983_bCA_aCA_dCA_iCA } - replace{ @atom:984 @atom:984_bOS_aOS_dOS_iOS } - replace{ @atom:985 @atom:985_bCT_aCT_dCT_iCT } - replace{ @atom:986 @atom:986_bF~_aF~_dF~_iF~ } - replace{ @atom:987 @atom:987_bN~_aN~_dN~_iN~ } - replace{ @atom:988 @atom:988_bCA_aCA_dCA_iCA } - replace{ @atom:989 @atom:989_bCT_aCT_dCT_iCT } - replace{ @atom:990 @atom:990_bC~_aC~_dC~_iC~ } - replace{ @atom:991 @atom:991_bC~_aC~_dC~_iC~ } - replace{ @atom:992 @atom:992_bO~_aO~_dO~_iO~ } - replace{ @atom:993 @atom:993_bN~_aN~_dN~_iN~ } - replace{ @atom:994 @atom:994_bH~_aH~_dH~_iH~ } - replace{ @atom:995 @atom:995_bOH_aOH_dOH_iOH } - replace{ @atom:996 @atom:996_bHO_aHO_dHO_iHO } - replace{ @atom:997 @atom:997_bCT_aCT_dCT_iCT } - replace{ @atom:998 @atom:998_bCT_aCT_dCT_iCT } - replace{ @atom:1000 @atom:1000_bC!_aC!_dC!_iC! } - replace{ @atom:1001 @atom:1001_bC!_aC!_dC!_iC! } - replace{ @atom:1002 @atom:1002_bC!_aC!_dC!_iC! } - replace{ @atom:1003 @atom:1003_bC!_aC!_dC!_iC! } - replace{ @atom:1004 @atom:1004_bCA_aCA_dCA_iCA } - replace{ @atom:1005 @atom:1005_bZn_aZn_dZn_iZn } - replace{ @atom:1006 @atom:1006_bXC_aXC_dXC_iXC } - replace{ @atom:1007 @atom:1007_bXB_aXB_dXB_iXB } - replace{ @atom:1008 @atom:1008_bXI_aXI_dXI_iXI } - replace{ @atom:1009 @atom:1009_bCA_aCA_dCA_iCA } - replace{ @atom:1010 @atom:1010_bCl_aCl_dCl_iCl } - replace{ @atom:1011 @atom:1011_bCT_aCT_dCT_iCT } - replace{ @atom:1012 @atom:1012_bCT_aCT_dCT_iCT } - replace{ @atom:1013 @atom:1013_bCT_aCT_dCT_iCT } - replace{ @atom:1014 @atom:1014_bI~_aI~_dI~_iI~ } - replace{ @atom:1015 @atom:1015_bHC_aHC_dHC_iHC } - replace{ @atom:1016 @atom:1016_bCA_aCA_dCA_iCA } - replace{ @atom:1017 @atom:1017_bBr_aBr_dBr_iBr } - replace{ @atom:1018 @atom:1018_bCA_aCA_dCA_iCA } - replace{ @atom:1019 @atom:1019_bI~_aI~_dI~_iI~ } - replace{ @atom:1021 @atom:1021_bN~_aN~_dN~_iN~ } - replace{ @atom:1022 @atom:1022_bCA_aCA_dCA_iCA } - replace{ @atom:1025 @atom:1025_bO^_aO^_dO^_iO^ } - replace{ @atom:1026 @atom:1026_bCY_aCY_dCY_iCY } - replace{ @atom:1027 @atom:1027_bCY_aCY_dCY_iCY } - replace{ @atom:1028 @atom:1028_bCY_aCY_dCY_iCY } - replace{ @atom:1029 @atom:1029_bHC_aHC_dHC_iHC } - replace{ @atom:1032 @atom:1032_bCA_aCA_dCA_iCA } - replace{ @atom:1033 @atom:1033_bN~_aN~_dN~_iN~ } - replace{ @atom:1034 @atom:1034_bCA_aCA_dCA_iCA } - replace{ @atom:1035 @atom:1035_bC~_aC~_dC~_iC~ } - replace{ @atom:1036 @atom:1036_bO~_aO~_dO~_iO~ } - replace{ @atom:1037 @atom:1037_bNM_aNM_dNM_iNM } - replace{ @atom:1038 @atom:1038_bCT_aCT_dCT_iCT } - replace{ @atom:1039 @atom:1039_bCT_aCT_dCT_iCT } - replace{ @atom:1040 @atom:1040_bCT_aCT_dCT_iCT } - replace{ @atom:1041 @atom:1041_bCT_aCT_dCT_iCT } - replace{ @atom:1042 @atom:1042_bHC_aHC_dHC_iHC } - replace{ @atom:1043 @atom:1043_bC~_aC~_dC~_iC~ } - replace{ @atom:1044 @atom:1044_bO~_aO~_dO~_iO~ } - replace{ @atom:1045 @atom:1045_bHC_aHC_dHC_iHC } - replace{ @atom:1049 @atom:1049_bCT_aCT_dCT_iCT } - replace{ @atom:1050 @atom:1050_bCT_aCT_dCT_iCT } - replace{ @atom:1051 @atom:1051_bCT_aCT_dCT_iCT } - replace{ @atom:1052 @atom:1052_bCT_aCT_dCT_iCT } - replace{ @atom:1053 @atom:1053_bCT_aCT_dCT_iCT } - replace{ @atom:1054 @atom:1054_bCT_aCT_dCT_iCT } - replace{ @atom:1055 @atom:1055_bCT_aCT_dCT_iCT } - replace{ @atom:1056 @atom:1056_bCT_aCT_dCT_iCT } - replace{ @atom:1057 @atom:1057_bCT_aCT_dCT_iCT } - replace{ @atom:1058 @atom:1058_bCT_aCT_dCT_iCT } - replace{ @atom:1060 @atom:1060_bSi_aSi_dSi_iSi } - replace{ @atom:1061 @atom:1061_bSi_aSi_dSi_iSi } - replace{ @atom:1062 @atom:1062_bSi_aSi_dSi_iSi } - replace{ @atom:1063 @atom:1063_bSi_aSi_dSi_iSi } - replace{ @atom:1064 @atom:1064_bH~_aH~_dH~_iH~ } - replace{ @atom:1065 @atom:1065_bCT_aCT_dCT_iCT } - replace{ @atom:1066 @atom:1066_bCT_aCT_dCT_iCT } - replace{ @atom:1067 @atom:1067_bCT_aCT_dCT_iCT } - replace{ @atom:1068 @atom:1068_bCT_aCT_dCT_iCT } - replace{ @atom:1069 @atom:1069_bCA_aCA_dCA_iCA } - replace{ @atom:1070 @atom:1070_bSi_aSi_dSi_iSi } - replace{ @atom:1071 @atom:1071_bSi_aSi_dSi_iSi } - replace{ @atom:1072 @atom:1072_bSi_aSi_dSi_iSi } - replace{ @atom:1073 @atom:1073_bOH_aOH_dOH_iOH } - replace{ @atom:1074 @atom:1074_bHO_aHO_dHO_iHO } - replace{ @atom:1075 @atom:1075_bSi_aSi_dSi_iSi } - replace{ @atom:1076 @atom:1076_bSi_aSi_dSi_iSi } - replace{ @atom:1077 @atom:1077_bSi_aSi_dSi_iSi } - replace{ @atom:1078 @atom:1078_bOS_aOS_dOS_iOS } - replace{ @atom:1079 @atom:1079_bSi_aSi_dSi_iSi } - replace{ @atom:1080 @atom:1080_bSi_aSi_dSi_iSi } - replace{ @atom:1081 @atom:1081_bSi_aSi_dSi_iSi } - replace{ @atom:1082 @atom:1082_bSi_aSi_dSi_iSi } - replace{ @atom:1083 @atom:1083_bSi_aSi_dSi_iSi } - replace{ @atom:1084 @atom:1084_bSi_aSi_dSi_iSi } - replace{ @atom:1096 @atom:1096_bCA_aCA_dCA_iCA } - replace{ @atom:1097 @atom:1097_bHA_aHA_dHA_iHA } - replace{ @atom:1098 @atom:1098_bCA_aCA_dCA_iCA } - replace{ @atom:1099 @atom:1099_bHA_aHA_dHA_iHA } - replace{ @atom:1100 @atom:1100_bF~_aF~_dF~_iF~ } - replace{ @atom:1101 @atom:1101_bCl_aCl_dCl_iCl } - replace{ @atom:1102 @atom:1102_bBr_aBr_dBr_iBr } - replace{ @atom:1103 @atom:1103_bI~_aI~_dI~_iI~ } - replace{ @atom:1106 @atom:1106_bLi_aLi_dLi_iLi } - replace{ @atom:1107 @atom:1107_bNa_aNa_dNa_iNa } - replace{ @atom:1108 @atom:1108_bK~_aK~_dK~_iK~ } - replace{ @atom:1109 @atom:1109_bRb_aRb_dRb_iRb } - replace{ @atom:1110 @atom:1110_bCs_aCs_dCs_iCs } - replace{ @atom:1111 @atom:1111_bMg_aMg_dMg_iMg } - replace{ @atom:1112 @atom:1112_bCa_aCa_dCa_iCa } - replace{ @atom:1113 @atom:1113_bSr_aSr_dSr_iSr } - replace{ @atom:1114 @atom:1114_bBa_aBa_dBa_iBa } - replace{ @atom:1120 @atom:1120_bCT_aCT_dCT_iCT } - replace{ @atom:1121 @atom:1121_bCT_aCT_dCT_iCT } - replace{ @atom:1122 @atom:1122_bCT_aCT_dCT_iCT } - replace{ @atom:1123 @atom:1123_bCT_aCT_dCT_iCT } - replace{ @atom:1124 @atom:1124_bHC_aHC_dHC_iHC } - replace{ @atom:1125 @atom:1125_bN3_aN3_dN3_iN3 } - replace{ @atom:1126 @atom:1126_bCA_aCA_dCA_iCA } - replace{ @atom:1127 @atom:1127_bN3_aN3_dN3_iN3 } - replace{ @atom:1128 @atom:1128_bCA_aCA_dCA_iCA } - replace{ @atom:1151 @atom:1151_bC|_aC|_dC|_iC| } - replace{ @atom:1152 @atom:1152_bC|_aC|_dC|_iC| } - replace{ @atom:1153 @atom:1153_bHC_aHC_dHC_iHC } - replace{ @atom:1154 @atom:1154_bCM_aCM_dCM_iCM } - replace{ @atom:1155 @atom:1155_bCM_aCM_dCM_iCM } - replace{ @atom:1156 @atom:1156_bCM_aCM_dCM_iCM } - replace{ @atom:1157 @atom:1157_bC°_aC°_dC°_iC° } - replace{ @atom:1158 @atom:1158_bC°_aC°_dC°_iC° } - replace{ @atom:1159 @atom:1159_bO~_aO~_dO~_iO~ } - replace{ @atom:1160 @atom:1160_bC°_aC°_dC°_iC° } - replace{ @atom:1161 @atom:1161_bO~_aO~_dO~_iO~ } - replace{ @atom:1200 @atom:1200_bCT_aCT_dCT_iCT } - replace{ @atom:1233 @atom:1233_bSA_aSA_dSA_iSA } - replace{ @atom:1234 @atom:1234_bCR_aCR_dCR_iCR } - replace{ @atom:1235 @atom:1235_bNB_aNB_dNB_iNB } - replace{ @atom:1236 @atom:1236_bCV_aCV_dCV_iCV } - replace{ @atom:1237 @atom:1237_bCW_aCW_dCW_iCW } - replace{ @atom:1239 @atom:1239_bHA_aHA_dHA_iHA } - replace{ @atom:1240 @atom:1240_bHA_aHA_dHA_iHA } - replace{ @atom:1260 @atom:1260_bCT_aCT_dCT_iCT } - replace{ @atom:1261 @atom:1261_bCT_aCT_dCT_iCT } - replace{ @atom:1262 @atom:1262_bOH_aOH_dOH_iOH } - replace{ @atom:1263 @atom:1263_bHO_aHO_dHO_iHO } - replace{ @atom:1264 @atom:1264_bF~_aF~_dF~_iF~ } - replace{ @atom:1265 @atom:1265_bHC_aHC_dHC_iHC } - replace{ @atom:1268 @atom:1268_bCY_aCY_dCY_iCY } - replace{ @atom:1269 @atom:1269_bCM_aCM_dCM_iCM } - replace{ @atom:1270 @atom:1270_bCY_aCY_dCY_iCY } - replace{ @atom:1271 @atom:1271_bCZ_aCZ_dCZ_iCZ } - replace{ @atom:9999 @atom:9999_btipO_atipO_dtipO_itipO } - replace{ @atom:9998 @atom:9998_btipH_atipH_dtipH_itipH } - replace{ @atom:9997 @atom:9997_btipO_atipO_dtipO_itipO } - replace{ @atom:9996 @atom:9996_btipH_atipH_dtipH_itipH } - replace{ @atom:9995 @atom:9995_btipM_atipM_dtipM_itipM } - replace{ @atom:9994 @atom:9994_btipO_atipO_dtipO_itipO } - replace{ @atom:9993 @atom:9993_btipH_atipH_dtipH_itipH } - replace{ @atom:9992 @atom:9992_btipL_atipL_dtipL_itipL } - replace{ @atom:9991 @atom:9991_bspcO_aspcO_dspcO_ispcO } - replace{ @atom:9989 @atom:9989_bspcO_aspcO_dspcO_ispcO } - replace{ @atom:9990 @atom:9990_bspcH_aspcH_dspcH_ispcH } - replace{ @atom:9988 @atom:9988_bspcH_aspcH_dspcH_ispcH } - replace{ @atom:9987 @atom:9987_bopcO_aopcO_dopcO_iopcO } - replace{ @atom:9986 @atom:9986_bopcH_aopcH_dopcH_iopcH } - replace{ @atom:9985 @atom:9985_bopcE_aopcE_dopcE_iopcE } - - - # --------------- Non-Bonded interactions: --------------------- - # https://docs.lammps.org/pair_lj.html - # Syntax: - # pair_coeff AtomType1 AtomType2 parameters... - - write_once("In Settings") { - pair_coeff @atom:1_bH~_aH~_dH~_iH~ @atom:1_bH~_aH~_dH~_iH~ 0.030 2.460 - pair_coeff @atom:2_bHe_aHe_dHe_iHe @atom:2_bHe_aHe_dHe_iHe 0.020 2.556 - pair_coeff @atom:3_bLi_aLi_dLi_iLi @atom:3_bLi_aLi_dLi_iLi 0.018 2.126 - pair_coeff @atom:4_bBe_aBe_dBe_iBe @atom:4_bBe_aBe_dBe_iBe 0.05 3.25 - pair_coeff @atom:5_bB~_aB~_dB~_iB~ @atom:5_bB~_aB~_dB~_iB~ 0.05 3.60 - pair_coeff @atom:6_bC~_aC~_dC~_iC~ @atom:6_bC~_aC~_dC~_iC~ 0.068 3.550 - pair_coeff @atom:7_bN~_aN~_dN~_iN~ @atom:7_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:8_bO~_aO~_dO~_iO~ @atom:8_bO~_aO~_dO~_iO~ 0.170 3.000 - pair_coeff @atom:9_bF~_aF~_dF~_iF~ @atom:9_bF~_aF~_dF~_iF~ 0.060 2.900 - pair_coeff @atom:10_bNe_aNe_dNe_iNe @atom:10_bNe_aNe_dNe_iNe 0.069 2.780 - pair_coeff @atom:11_bNa_aNa_dNa_iNa @atom:11_bNa_aNa_dNa_iNa 0.003 3.330 - pair_coeff @atom:12_bMg_aMg_dMg_iMg @atom:12_bMg_aMg_dMg_iMg 0.05 3.40 - pair_coeff @atom:13_bAl_aAl_dAl_iAl @atom:13_bAl_aAl_dAl_iAl 0.10 4.05 - pair_coeff @atom:14_bSi_aSi_dSi_iSi @atom:14_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:15_bP~_aP~_dP~_iP~ @atom:15_bP~_aP~_dP~_iP~ 0.200 3.740 - pair_coeff @atom:16_bS~_aS~_dS~_iS~ @atom:16_bS~_aS~_dS~_iS~ 0.355 3.600 - pair_coeff @atom:17_bCl_aCl_dCl_iCl @atom:17_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:18_bAr_aAr_dAr_iAr @atom:18_bAr_aAr_dAr_iAr 0.234 3.401 - pair_coeff @atom:20_bNe_aNe_dNe_iNe @atom:20_bNe_aNe_dNe_iNe 0.100 2.0 - pair_coeff @atom:35_bBr_aBr_dBr_iBr @atom:35_bBr_aBr_dBr_iBr 0.470 3.470 - pair_coeff @atom:53_bI~_aI~_dI~_iI~ @atom:53_bI~_aI~_dI~_iI~ 0.58 3.55 - pair_coeff @atom:54_bCT_aCT_dCT_iCT @atom:54_bCT_aCT_dCT_iCT 0.066 3.550 - pair_coeff @atom:55_bCT_aCT_dCT_iCT @atom:55_bCT_aCT_dCT_iCT 0.072 3.400 - pair_coeff @atom:56_bCT_aCT_dCT_iCT @atom:56_bCT_aCT_dCT_iCT 0.070 3.340 - pair_coeff @atom:57_bCT_aCT_dCT_iCT @atom:57_bCT_aCT_dCT_iCT 0.066 3.510 - pair_coeff @atom:58_bCT_aCT_dCT_iCT @atom:58_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:59_bCT_aCT_dCT_iCT @atom:59_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:60_bHC_aHC_dHC_iHC @atom:60_bHC_aHC_dHC_iHC 0.026 2.480 - pair_coeff @atom:61_bCT_aCT_dCT_iCT @atom:61_bCT_aCT_dCT_iCT 0.066 3.550 - pair_coeff @atom:62_bCT_aCT_dCT_iCT @atom:62_bCT_aCT_dCT_iCT 0.066 3.510 - pair_coeff @atom:63_bCT_aCT_dCT_iCT @atom:63_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:64_bCT_aCT_dCT_iCT @atom:64_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:66_bC4_aC4_dC4_iC4 @atom:66_bC4_aC4_dC4_iC4 0.294 3.730 - pair_coeff @atom:67_bC3_aC3_dC3_iC3 @atom:67_bC3_aC3_dC3_iC3 0.207 3.775 - pair_coeff @atom:68_bC3_aC3_dC3_iC3 @atom:68_bC3_aC3_dC3_iC3 0.175 3.905 - pair_coeff @atom:69_bC3_aC3_dC3_iC3 @atom:69_bC3_aC3_dC3_iC3 0.160 3.910 - pair_coeff @atom:70_bC3_aC3_dC3_iC3 @atom:70_bC3_aC3_dC3_iC3 0.145 3.960 - pair_coeff @atom:71_bC2_aC2_dC2_iC2 @atom:71_bC2_aC2_dC2_iC2 0.118 3.905 - pair_coeff @atom:72_bC9_aC9_dC9_iC9 @atom:72_bC9_aC9_dC9_iC9 0.140 3.850 - pair_coeff @atom:73_bCH_aCH_dCH_iCH @atom:73_bCH_aCH_dCH_iCH 0.080 3.850 - pair_coeff @atom:74_bC8_aC8_dC8_iC8 @atom:74_bC8_aC8_dC8_iC8 0.115 3.800 - pair_coeff @atom:75_bCD_aCD_dCD_iCD @atom:75_bCD_aCD_dCD_iCD 0.110 3.750 - pair_coeff @atom:76_bCT_aCT_dCT_iCT @atom:76_bCT_aCT_dCT_iCT 0.050 3.800 - pair_coeff @atom:77_bC7_aC7_dC7_iC7 @atom:77_bC7_aC7_dC7_iC7 0.105 3.750 - pair_coeff @atom:78_bOH_aOH_dOH_iOH @atom:78_bOH_aOH_dOH_iOH 0.170 3.070 - pair_coeff @atom:79_bHO_aHO_dHO_iHO @atom:79_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:80_bC3_aC3_dC3_iC3 @atom:80_bC3_aC3_dC3_iC3 0.207 3.775 - pair_coeff @atom:81_bC2_aC2_dC2_iC2 @atom:81_bC2_aC2_dC2_iC2 0.118 3.905 - pair_coeff @atom:82_bSH_aSH_dSH_iSH @atom:82_bSH_aSH_dSH_iSH 0.250 3.700 - pair_coeff @atom:83_bSH_aSH_dSH_iSH @atom:83_bSH_aSH_dSH_iSH 0.250 3.550 - pair_coeff @atom:84_bS~_aS~_dS~_iS~ @atom:84_bS~_aS~_dS~_iS~ 0.250 3.550 - pair_coeff @atom:85_bS~_aS~_dS~_iS~ @atom:85_bS~_aS~_dS~_iS~ 0.250 3.550 - pair_coeff @atom:86_bHS_aHS_dHS_iHS @atom:86_bHS_aHS_dHS_iHS 0.0 0.0 - pair_coeff @atom:87_bHS_aHS_dHS_iHS @atom:87_bHS_aHS_dHS_iHS 0.0 0.0 - pair_coeff @atom:88_bC3_aC3_dC3_iC3 @atom:88_bC3_aC3_dC3_iC3 0.207 3.775 - pair_coeff @atom:89_bC2_aC2_dC2_iC2 @atom:89_bC2_aC2_dC2_iC2 0.118 3.905 - pair_coeff @atom:90_bC3_aC3_dC3_iC3 @atom:90_bC3_aC3_dC3_iC3 0.170 3.800 - pair_coeff @atom:91_bC2_aC2_dC2_iC2 @atom:91_bC2_aC2_dC2_iC2 0.118 3.800 - pair_coeff @atom:92_bC3_aC3_dC3_iC3 @atom:92_bC3_aC3_dC3_iC3 0.170 3.800 - pair_coeff @atom:93_bC2_aC2_dC2_iC2 @atom:93_bC2_aC2_dC2_iC2 0.118 3.800 - pair_coeff @atom:94_bNZ_aNZ_dNZ_iNZ @atom:94_bNZ_aNZ_dNZ_iNZ 0.170 3.200 - pair_coeff @atom:95_bCZ_aCZ_dCZ_iCZ @atom:95_bCZ_aCZ_dCZ_iCZ 0.150 3.650 - pair_coeff @atom:96_bC3_aC3_dC3_iC3 @atom:96_bC3_aC3_dC3_iC3 0.207 3.775 - pair_coeff @atom:100_bDM_aDM_dDM_iDM @atom:100_bDM_aDM_dDM_iDM 0.0 0.0 - pair_coeff @atom:101_bHe_aHe_dHe_iHe @atom:101_bHe_aHe_dHe_iHe 0.020 2.556 - pair_coeff @atom:102_bNe_aNe_dNe_iNe @atom:102_bNe_aNe_dNe_iNe 0.069 2.780 - pair_coeff @atom:103_bAr_aAr_dAr_iAr @atom:103_bAr_aAr_dAr_iAr 0.2339 3.401 - pair_coeff @atom:104_bKr_aKr_dKr_iKr @atom:104_bKr_aKr_dKr_iKr 0.3170 3.624 - pair_coeff @atom:105_bXe_aXe_dXe_iXe @atom:105_bXe_aXe_dXe_iXe 0.4330 3.935 - pair_coeff @atom:106_bCH_aCH_dCH_iCH @atom:106_bCH_aCH_dCH_iCH 0.080 3.850 - pair_coeff @atom:107_bCT_aCT_dCT_iCT @atom:107_bCT_aCT_dCT_iCT 0.050 3.800 - pair_coeff @atom:108_bOS_aOS_dOS_iOS @atom:108_bOS_aOS_dOS_iOS 0.170 3.000 - pair_coeff @atom:109_bC3_aC3_dC3_iC3 @atom:109_bC3_aC3_dC3_iC3 0.170 3.800 - pair_coeff @atom:110_bC2_aC2_dC2_iC2 @atom:110_bC2_aC2_dC2_iC2 0.118 3.800 - pair_coeff @atom:118_bC2_aC2_dC2_iC2 @atom:118_bC2_aC2_dC2_iC2 0.118 3.800 - pair_coeff @atom:119_bCl_aCl_dCl_iCl @atom:119_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:120_bCH_aCH_dCH_iCH @atom:120_bCH_aCH_dCH_iCH 0.080 3.800 - pair_coeff @atom:121_bCl_aCl_dCl_iCl @atom:121_bCl_aCl_dCl_iCl 0.300 3.470 - pair_coeff @atom:122_bCT_aCT_dCT_iCT @atom:122_bCT_aCT_dCT_iCT 0.050 3.800 - pair_coeff @atom:123_bCl_aCl_dCl_iCl @atom:123_bCl_aCl_dCl_iCl 0.266 3.470 - pair_coeff @atom:124_bSZ_aSZ_dSZ_iSZ @atom:124_bSZ_aSZ_dSZ_iSZ 0.395 3.56 - pair_coeff @atom:125_bOY_aOY_dOY_iOY @atom:125_bOY_aOY_dOY_iOY 0.280 2.93 - pair_coeff @atom:126_bC3_aC3_dC3_iC3 @atom:126_bC3_aC3_dC3_iC3 0.160 3.81 - pair_coeff @atom:127_bNT_aNT_dNT_iNT @atom:127_bNT_aNT_dNT_iNT 0.170 3.42 - pair_coeff @atom:128_bH~_aH~_dH~_iH~ @atom:128_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:129_bO~_aO~_dO~_iO~ @atom:129_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:130_bN~_aN~_dN~_iN~ @atom:130_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:131_bC~_aC~_dC~_iC~ @atom:131_bC~_aC~_dC~_iC~ 0.115 3.800 - pair_coeff @atom:132_bC3_aC3_dC3_iC3 @atom:132_bC3_aC3_dC3_iC3 0.170 3.80 - pair_coeff @atom:135_bCT_aCT_dCT_iCT @atom:135_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:136_bCT_aCT_dCT_iCT @atom:136_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:137_bCT_aCT_dCT_iCT @atom:137_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:138_bCT_aCT_dCT_iCT @atom:138_bCT_aCT_dCT_iCT 0.060 3.570 - pair_coeff @atom:139_bCT_aCT_dCT_iCT @atom:139_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:140_bHC_aHC_dHC_iHC @atom:140_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:141_bCM_aCM_dCM_iCM @atom:141_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:142_bCM_aCM_dCM_iCM @atom:142_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:143_bCM_aCM_dCM_iCM @atom:143_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:144_bHC_aHC_dHC_iHC @atom:144_bHC_aHC_dHC_iHC 0.030 2.420 - pair_coeff @atom:145_bCA_aCA_dCA_iCA @atom:145_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:146_bHA_aHA_dHA_iHA @atom:146_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:147_bCB_aCB_dCB_iCB @atom:147_bCB_aCB_dCB_iCB 0.068 3.550 - pair_coeff @atom:148_bCT_aCT_dCT_iCT @atom:148_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:149_bCT_aCT_dCT_iCT @atom:149_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:150_bC=_aC=_dC=_iC= @atom:150_bC=_aC=_dC=_iC= 0.076 3.550 - pair_coeff @atom:151_bCl_aCl_dCl_iCl @atom:151_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:152_bCT_aCT_dCT_iCT @atom:152_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:153_bHC_aHC_dHC_iHC @atom:153_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:154_bOH_aOH_dOH_iOH @atom:154_bOH_aOH_dOH_iOH 0.170 3.120 - pair_coeff @atom:155_bHO_aHO_dHO_iHO @atom:155_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:156_bHC_aHC_dHC_iHC @atom:156_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:157_bCT_aCT_dCT_iCT @atom:157_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:158_bCT_aCT_dCT_iCT @atom:158_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:159_bCT_aCT_dCT_iCT @atom:159_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:160_bOH_aOH_dOH_iOH @atom:160_bOH_aOH_dOH_iOH 0.170 3.150 - pair_coeff @atom:165_bCA_aCA_dCA_iCA @atom:165_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:166_bCA_aCA_dCA_iCA @atom:166_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:167_bOH_aOH_dOH_iOH @atom:167_bOH_aOH_dOH_iOH 0.170 3.070 - pair_coeff @atom:168_bHO_aHO_dHO_iHO @atom:168_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:169_bOH_aOH_dOH_iOH @atom:169_bOH_aOH_dOH_iOH 0.170 3.070 - pair_coeff @atom:170_bHO_aHO_dHO_iHO @atom:170_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:171_bOH_aOH_dOH_iOH @atom:171_bOH_aOH_dOH_iOH 0.170 3.070 - pair_coeff @atom:172_bHO_aHO_dHO_iHO @atom:172_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:173_bCT_aCT_dCT_iCT @atom:173_bCT_aCT_dCT_iCT 0.066 3.510 - pair_coeff @atom:174_bCT_aCT_dCT_iCT @atom:174_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:175_bCT_aCT_dCT_iCT @atom:175_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:176_bHC_aHC_dHC_iHC @atom:176_bHC_aHC_dHC_iHC 0.026 2.480 - pair_coeff @atom:177_bOS_aOS_dOS_iOS @atom:177_bOS_aOS_dOS_iOS 0.140 2.900 - pair_coeff @atom:178_bC=_aC=_dC=_iC= @atom:178_bC=_aC=_dC=_iC= 0.076 3.550 - pair_coeff @atom:179_bOS_aOS_dOS_iOS @atom:179_bOS_aOS_dOS_iOS 0.140 2.900 - pair_coeff @atom:180_bOS_aOS_dOS_iOS @atom:180_bOS_aOS_dOS_iOS 0.120 2.900 - pair_coeff @atom:181_bCT_aCT_dCT_iCT @atom:181_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:182_bCT_aCT_dCT_iCT @atom:182_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:183_bCT_aCT_dCT_iCT @atom:183_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:184_bCT_aCT_dCT_iCT @atom:184_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:185_bHC_aHC_dHC_iHC @atom:185_bHC_aHC_dHC_iHC 0.026 2.480 - pair_coeff @atom:186_bOS_aOS_dOS_iOS @atom:186_bOS_aOS_dOS_iOS 0.140 2.900 - pair_coeff @atom:187_bOH_aOH_dOH_iOH @atom:187_bOH_aOH_dOH_iOH 0.170 3.070 - pair_coeff @atom:188_bHO_aHO_dHO_iHO @atom:188_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:189_bCO_aCO_dCO_iCO @atom:189_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:190_bHC_aHC_dHC_iHC @atom:190_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:191_bCO_aCO_dCO_iCO @atom:191_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:192_bHC_aHC_dHC_iHC @atom:192_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:193_bCO_aCO_dCO_iCO @atom:193_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:194_bHC_aHC_dHC_iHC @atom:194_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:195_bCO_aCO_dCO_iCO @atom:195_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:196_bHC_aHC_dHC_iHC @atom:196_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:197_bCO_aCO_dCO_iCO @atom:197_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:198_bCO_aCO_dCO_iCO @atom:198_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:199_bCA_aCA_dCA_iCA @atom:199_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:200_bSH_aSH_dSH_iSH @atom:200_bSH_aSH_dSH_iSH 0.425 3.600 - pair_coeff @atom:201_bSH_aSH_dSH_iSH @atom:201_bSH_aSH_dSH_iSH 0.250 3.700 - pair_coeff @atom:202_bS~_aS~_dS~_iS~ @atom:202_bS~_aS~_dS~_iS~ 0.355 3.600 - pair_coeff @atom:203_bS~_aS~_dS~_iS~ @atom:203_bS~_aS~_dS~_iS~ 0.355 3.600 - pair_coeff @atom:204_bHS_aHS_dHS_iHS @atom:204_bHS_aHS_dHS_iHS 0.0 0.0 - pair_coeff @atom:205_bHS_aHS_dHS_iHS @atom:205_bHS_aHS_dHS_iHS 0.0 0.0 - pair_coeff @atom:206_bCT_aCT_dCT_iCT @atom:206_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:207_bCT_aCT_dCT_iCT @atom:207_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:208_bCT_aCT_dCT_iCT @atom:208_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:209_bCT_aCT_dCT_iCT @atom:209_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:210_bCT_aCT_dCT_iCT @atom:210_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:211_bCT_aCT_dCT_iCT @atom:211_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:212_bCT_aCT_dCT_iCT @atom:212_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:213_bCT_aCT_dCT_iCT @atom:213_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:214_bCT_aCT_dCT_iCT @atom:214_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:215_bCT_aCT_dCT_iCT @atom:215_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:216_bCT_aCT_dCT_iCT @atom:216_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:217_bCT_aCT_dCT_iCT @atom:217_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:218_bCT_aCT_dCT_iCT @atom:218_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:219_bCT_aCT_dCT_iCT @atom:219_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:220_bCT_aCT_dCT_iCT @atom:220_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:221_bCA_aCA_dCA_iCA @atom:221_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:222_bS~_aS~_dS~_iS~ @atom:222_bS~_aS~_dS~_iS~ 0.355 3.600 - pair_coeff @atom:223_bCT_aCT_dCT_iCT @atom:223_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:224_bCT_aCT_dCT_iCT @atom:224_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:225_bCT_aCT_dCT_iCT @atom:225_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:226_bCl_aCl_dCl_iCl @atom:226_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:227_bCM_aCM_dCM_iCM @atom:227_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:228_bCA_aCA_dCA_iCA @atom:228_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:229_bCT_aCT_dCT_iCT @atom:229_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:230_bCT_aCT_dCT_iCT @atom:230_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:231_bC~_aC~_dC~_iC~ @atom:231_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:232_bC~_aC~_dC~_iC~ @atom:232_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:233_bC~_aC~_dC~_iC~ @atom:233_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:234_bC~_aC~_dC~_iC~ @atom:234_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:235_bC~_aC~_dC~_iC~ @atom:235_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:236_bO~_aO~_dO~_iO~ @atom:236_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:237_bN~_aN~_dN~_iN~ @atom:237_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:238_bN~_aN~_dN~_iN~ @atom:238_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:239_bN~_aN~_dN~_iN~ @atom:239_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:240_bH~_aH~_dH~_iH~ @atom:240_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:241_bH~_aH~_dH~_iH~ @atom:241_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:242_bCT_aCT_dCT_iCT @atom:242_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:243_bCT_aCT_dCT_iCT @atom:243_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:244_bCT_aCT_dCT_iCT @atom:244_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:245_bCT_aCT_dCT_iCT @atom:245_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:246_bCT_aCT_dCT_iCT @atom:246_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:247_bC~_aC~_dC~_iC~ @atom:247_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:248_bO~_aO~_dO~_iO~ @atom:248_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:249_bN~_aN~_dN~_iN~ @atom:249_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:250_bH~_aH~_dH~_iH~ @atom:250_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:251_bN~_aN~_dN~_iN~ @atom:251_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:252_bC~_aC~_dC~_iC~ @atom:252_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:253_bO~_aO~_dO~_iO~ @atom:253_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:254_bH~_aH~_dH~_iH~ @atom:254_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:255_bHC_aHC_dHC_iHC @atom:255_bHC_aHC_dHC_iHC 0.020 2.500 - pair_coeff @atom:256_bCT_aCT_dCT_iCT @atom:256_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:257_bCT_aCT_dCT_iCT @atom:257_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:258_bCT_aCT_dCT_iCT @atom:258_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:259_bCT_aCT_dCT_iCT @atom:259_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:260_bCA_aCA_dCA_iCA @atom:260_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:261_bCZ_aCZ_dCZ_iCZ @atom:261_bCZ_aCZ_dCZ_iCZ 0.150 3.650 - pair_coeff @atom:262_bNZ_aNZ_dNZ_iNZ @atom:262_bNZ_aNZ_dNZ_iNZ 0.170 3.200 - pair_coeff @atom:263_bCA_aCA_dCA_iCA @atom:263_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:264_bCl_aCl_dCl_iCl @atom:264_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:265_bN~_aN~_dN~_iN~ @atom:265_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:266_bCA_aCA_dCA_iCA @atom:266_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:267_bC~_aC~_dC~_iC~ @atom:267_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:268_bOH_aOH_dOH_iOH @atom:268_bOH_aOH_dOH_iOH 0.170 3.000 - pair_coeff @atom:269_bO~_aO~_dO~_iO~ @atom:269_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:270_bHO_aHO_dHO_iHO @atom:270_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:271_bC~_aC~_dC~_iC~ @atom:271_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:272_bO2_aO2_dO2_iO2 @atom:272_bO2_aO2_dO2_iO2 0.210 2.960 - pair_coeff @atom:273_bCT_aCT_dCT_iCT @atom:273_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:274_bCT_aCT_dCT_iCT @atom:274_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:275_bCT_aCT_dCT_iCT @atom:275_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:276_bCT_aCT_dCT_iCT @atom:276_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:277_bC~_aC~_dC~_iC~ @atom:277_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:278_bO~_aO~_dO~_iO~ @atom:278_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:279_bHC_aHC_dHC_iHC @atom:279_bHC_aHC_dHC_iHC 0.030 2.420 - pair_coeff @atom:280_bC~_aC~_dC~_iC~ @atom:280_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:281_bO~_aO~_dO~_iO~ @atom:281_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:282_bHC_aHC_dHC_iHC @atom:282_bHC_aHC_dHC_iHC 0.015 2.420 - pair_coeff @atom:283_bCT_aCT_dCT_iCT @atom:283_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:284_bCT_aCT_dCT_iCT @atom:284_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:285_bCT_aCT_dCT_iCT @atom:285_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:286_bN3_aN3_dN3_iN3 @atom:286_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:287_bN3_aN3_dN3_iN3 @atom:287_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:288_bN3_aN3_dN3_iN3 @atom:288_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:289_bH3_aH3_dH3_iH3 @atom:289_bH3_aH3_dH3_iH3 0.0 0.0 - pair_coeff @atom:290_bH3_aH3_dH3_iH3 @atom:290_bH3_aH3_dH3_iH3 0.0 0.0 - pair_coeff @atom:291_bCT_aCT_dCT_iCT @atom:291_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:292_bCT_aCT_dCT_iCT @atom:292_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:293_bCT_aCT_dCT_iCT @atom:293_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:294_bCT_aCT_dCT_iCT @atom:294_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:295_bCT_aCT_dCT_iCT @atom:295_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:296_bCT_aCT_dCT_iCT @atom:296_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:297_bCT_aCT_dCT_iCT @atom:297_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:298_bCT_aCT_dCT_iCT @atom:298_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:299_bCT_aCT_dCT_iCT @atom:299_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:300_bN2_aN2_dN2_iN2 @atom:300_bN2_aN2_dN2_iN2 0.170 3.250 - pair_coeff @atom:301_bH3_aH3_dH3_iH3 @atom:301_bH3_aH3_dH3_iH3 0.0 0.0 - pair_coeff @atom:302_bCA_aCA_dCA_iCA @atom:302_bCA_aCA_dCA_iCA 0.050 3.550 - pair_coeff @atom:303_bN2_aN2_dN2_iN2 @atom:303_bN2_aN2_dN2_iN2 0.170 3.250 - pair_coeff @atom:304_bH3_aH3_dH3_iH3 @atom:304_bH3_aH3_dH3_iH3 0.0 0.0 - pair_coeff @atom:305_bCT_aCT_dCT_iCT @atom:305_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:306_bCT_aCT_dCT_iCT @atom:306_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:307_bCT_aCT_dCT_iCT @atom:307_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:308_bCT_aCT_dCT_iCT @atom:308_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:309_bN3_aN3_dN3_iN3 @atom:309_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:310_bH3_aH3_dH3_iH3 @atom:310_bH3_aH3_dH3_iH3 0.0 0.0 - pair_coeff @atom:311_bNC_aNC_dNC_iNC @atom:311_bNC_aNC_dNC_iNC 0.17 3.25 - pair_coeff @atom:312_bCA_aCA_dCA_iCA @atom:312_bCA_aCA_dCA_iCA 0.08 3.50 - pair_coeff @atom:313_bN2_aN2_dN2_iN2 @atom:313_bN2_aN2_dN2_iN2 0.17 3.25 - pair_coeff @atom:314_bH~_aH~_dH~_iH~ @atom:314_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:315_bCA_aCA_dCA_iCA @atom:315_bCA_aCA_dCA_iCA 0.08 3.50 - pair_coeff @atom:316_bHA_aHA_dHA_iHA @atom:316_bHA_aHA_dHA_iHA 0.05 2.50 - pair_coeff @atom:317_bCA_aCA_dCA_iCA @atom:317_bCA_aCA_dCA_iCA 0.08 3.50 - pair_coeff @atom:318_bHA_aHA_dHA_iHA @atom:318_bHA_aHA_dHA_iHA 0.05 2.50 - pair_coeff @atom:319_bNA_aNA_dNA_iNA @atom:319_bNA_aNA_dNA_iNA 0.17 3.25 - pair_coeff @atom:320_bC~_aC~_dC~_iC~ @atom:320_bC~_aC~_dC~_iC~ 0.105 3.75 - pair_coeff @atom:321_bNA_aNA_dNA_iNA @atom:321_bNA_aNA_dNA_iNA 0.17 3.25 - pair_coeff @atom:322_bC~_aC~_dC~_iC~ @atom:322_bC~_aC~_dC~_iC~ 0.105 3.75 - pair_coeff @atom:323_bCM_aCM_dCM_iCM @atom:323_bCM_aCM_dCM_iCM 0.08 3.50 - pair_coeff @atom:324_bCM_aCM_dCM_iCM @atom:324_bCM_aCM_dCM_iCM 0.08 3.50 - pair_coeff @atom:325_bH~_aH~_dH~_iH~ @atom:325_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:326_bO~_aO~_dO~_iO~ @atom:326_bO~_aO~_dO~_iO~ 0.210 2.96 - pair_coeff @atom:327_bH~_aH~_dH~_iH~ @atom:327_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:328_bO~_aO~_dO~_iO~ @atom:328_bO~_aO~_dO~_iO~ 0.210 2.96 - pair_coeff @atom:329_bHC_aHC_dHC_iHC @atom:329_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:330_bHC_aHC_dHC_iHC @atom:330_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:331_bCT_aCT_dCT_iCT @atom:331_bCT_aCT_dCT_iCT 0.08 3.50 - pair_coeff @atom:332_bHC_aHC_dHC_iHC @atom:332_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:333_bNA_aNA_dNA_iNA @atom:333_bNA_aNA_dNA_iNA 0.17 3.25 - pair_coeff @atom:334_bC~_aC~_dC~_iC~ @atom:334_bC~_aC~_dC~_iC~ 0.105 3.75 - pair_coeff @atom:335_bNC_aNC_dNC_iNC @atom:335_bNC_aNC_dNC_iNC 0.17 3.25 - pair_coeff @atom:336_bCA_aCA_dCA_iCA @atom:336_bCA_aCA_dCA_iCA 0.08 3.50 - pair_coeff @atom:337_bCM_aCM_dCM_iCM @atom:337_bCM_aCM_dCM_iCM 0.08 3.50 - pair_coeff @atom:338_bCM_aCM_dCM_iCM @atom:338_bCM_aCM_dCM_iCM 0.08 3.50 - pair_coeff @atom:339_bH~_aH~_dH~_iH~ @atom:339_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:340_bO~_aO~_dO~_iO~ @atom:340_bO~_aO~_dO~_iO~ 0.21 2.96 - pair_coeff @atom:341_bN2_aN2_dN2_iN2 @atom:341_bN2_aN2_dN2_iN2 0.17 3.25 - pair_coeff @atom:342_bH~_aH~_dH~_iH~ @atom:342_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:343_bH~_aH~_dH~_iH~ @atom:343_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:344_bHC_aHC_dHC_iHC @atom:344_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:345_bHA_aHA_dHA_iHA @atom:345_bHA_aHA_dHA_iHA 0.05 2.50 - pair_coeff @atom:346_bNC_aNC_dNC_iNC @atom:346_bNC_aNC_dNC_iNC 0.17 3.25 - pair_coeff @atom:347_bCQ_aCQ_dCQ_iCQ @atom:347_bCQ_aCQ_dCQ_iCQ 0.08 3.50 - pair_coeff @atom:348_bNC_aNC_dNC_iNC @atom:348_bNC_aNC_dNC_iNC 0.17 3.25 - pair_coeff @atom:349_bCB_aCB_dCB_iCB @atom:349_bCB_aCB_dCB_iCB 0.08 3.50 - pair_coeff @atom:350_bCB_aCB_dCB_iCB @atom:350_bCB_aCB_dCB_iCB 0.08 3.50 - pair_coeff @atom:351_bCA_aCA_dCA_iCA @atom:351_bCA_aCA_dCA_iCA 0.08 3.50 - pair_coeff @atom:352_bNB_aNB_dNB_iNB @atom:352_bNB_aNB_dNB_iNB 0.17 3.25 - pair_coeff @atom:353_bCR_aCR_dCR_iCR @atom:353_bCR_aCR_dCR_iCR 0.08 3.50 - pair_coeff @atom:354_bNA_aNA_dNA_iNA @atom:354_bNA_aNA_dNA_iNA 0.17 3.25 - pair_coeff @atom:355_bHA_aHA_dHA_iHA @atom:355_bHA_aHA_dHA_iHA 0.05 2.50 - pair_coeff @atom:356_bN2_aN2_dN2_iN2 @atom:356_bN2_aN2_dN2_iN2 0.17 3.25 - pair_coeff @atom:357_bH~_aH~_dH~_iH~ @atom:357_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:358_bH~_aH~_dH~_iH~ @atom:358_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:359_bHA_aHA_dHA_iHA @atom:359_bHA_aHA_dHA_iHA 0.05 2.50 - pair_coeff @atom:360_bH~_aH~_dH~_iH~ @atom:360_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:361_bNA_aNA_dNA_iNA @atom:361_bNA_aNA_dNA_iNA 0.17 3.25 - pair_coeff @atom:362_bCA_aCA_dCA_iCA @atom:362_bCA_aCA_dCA_iCA 0.08 3.50 - pair_coeff @atom:363_bNC_aNC_dNC_iNC @atom:363_bNC_aNC_dNC_iNC 0.17 3.25 - pair_coeff @atom:364_bCB_aCB_dCB_iCB @atom:364_bCB_aCB_dCB_iCB 0.08 3.50 - pair_coeff @atom:365_bCB_aCB_dCB_iCB @atom:365_bCB_aCB_dCB_iCB 0.08 3.50 - pair_coeff @atom:366_bC~_aC~_dC~_iC~ @atom:366_bC~_aC~_dC~_iC~ 0.105 3.75 - pair_coeff @atom:367_bH~_aH~_dH~_iH~ @atom:367_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:368_bN2_aN2_dN2_iN2 @atom:368_bN2_aN2_dN2_iN2 0.17 3.25 - pair_coeff @atom:369_bH~_aH~_dH~_iH~ @atom:369_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:370_bO~_aO~_dO~_iO~ @atom:370_bO~_aO~_dO~_iO~ 0.21 2.96 - pair_coeff @atom:371_bCT_aCT_dCT_iCT @atom:371_bCT_aCT_dCT_iCT 0.08 3.50 - pair_coeff @atom:372_bHC_aHC_dHC_iHC @atom:372_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:373_bCT_aCT_dCT_iCT @atom:373_bCT_aCT_dCT_iCT 0.08 3.50 - pair_coeff @atom:374_bHC_aHC_dHC_iHC @atom:374_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:375_bCT_aCT_dCT_iCT @atom:375_bCT_aCT_dCT_iCT 0.08 3.50 - pair_coeff @atom:376_bHC_aHC_dHC_iHC @atom:376_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:377_bNA_aNA_dNA_iNA @atom:377_bNA_aNA_dNA_iNA 0.17 3.25 - pair_coeff @atom:378_bC~_aC~_dC~_iC~ @atom:378_bC~_aC~_dC~_iC~ 0.105 3.75 - pair_coeff @atom:379_bNA_aNA_dNA_iNA @atom:379_bNA_aNA_dNA_iNA 0.17 3.25 - pair_coeff @atom:380_bCA_aCA_dCA_iCA @atom:380_bCA_aCA_dCA_iCA 0.08 3.50 - pair_coeff @atom:381_bCM_aCM_dCM_iCM @atom:381_bCM_aCM_dCM_iCM 0.08 3.50 - pair_coeff @atom:382_bCM_aCM_dCM_iCM @atom:382_bCM_aCM_dCM_iCM 0.08 3.50 - pair_coeff @atom:383_bH~_aH~_dH~_iH~ @atom:383_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:384_bO~_aO~_dO~_iO~ @atom:384_bO~_aO~_dO~_iO~ 0.21 2.96 - pair_coeff @atom:385_bH~_aH~_dH~_iH~ @atom:385_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:386_bN2_aN2_dN2_iN2 @atom:386_bN2_aN2_dN2_iN2 0.17 3.25 - pair_coeff @atom:387_bH~_aH~_dH~_iH~ @atom:387_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:388_bH~_aH~_dH~_iH~ @atom:388_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:389_bHA_aHA_dHA_iHA @atom:389_bHA_aHA_dHA_iHA 0.05 2.50 - pair_coeff @atom:390_bHA_aHA_dHA_iHA @atom:390_bHA_aHA_dHA_iHA 0.05 2.50 - pair_coeff @atom:391_bCT_aCT_dCT_iCT @atom:391_bCT_aCT_dCT_iCT 0.08 3.50 - pair_coeff @atom:392_bHC_aHC_dHC_iHC @atom:392_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:393_bP~_aP~_dP~_iP~ @atom:393_bP~_aP~_dP~_iP~ 0.200 3.740 - pair_coeff @atom:394_bO2_aO2_dO2_iO2 @atom:394_bO2_aO2_dO2_iO2 0.210 2.960 - pair_coeff @atom:395_bOS_aOS_dOS_iOS @atom:395_bOS_aOS_dOS_iOS 0.170 3.000 - pair_coeff @atom:396_bCT_aCT_dCT_iCT @atom:396_bCT_aCT_dCT_iCT 0.066 3.550 - pair_coeff @atom:397_bCM_aCM_dCM_iCM @atom:397_bCM_aCM_dCM_iCM 0.08 3.50 - pair_coeff @atom:398_bCl_aCl_dCl_iCl @atom:398_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:399_bCM_aCM_dCM_iCM @atom:399_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:400_bF~_aF~_dF~_iF~ @atom:400_bF~_aF~_dF~_iF~ 0.71 3.05 - pair_coeff @atom:401_bCl_aCl_dCl_iCl @atom:401_bCl_aCl_dCl_iCl 0.71 4.02 - pair_coeff @atom:402_bBr_aBr_dBr_iBr @atom:402_bBr_aBr_dBr_iBr 0.71 4.28 - pair_coeff @atom:403_bI~_aI~_dI~_iI~ @atom:403_bI~_aI~_dI~_iI~ 0.71 4.81 - pair_coeff @atom:405_bN3_aN3_dN3_iN3 @atom:405_bN3_aN3_dN3_iN3 0.0005 5.34 - pair_coeff @atom:406_bLi_aLi_dLi_iLi @atom:406_bLi_aLi_dLi_iLi 0.0005 2.87 - pair_coeff @atom:407_bNa_aNa_dNa_iNa @atom:407_bNa_aNa_dNa_iNa 0.0005 4.07 - pair_coeff @atom:408_bK~_aK~_dK~_iK~ @atom:408_bK~_aK~_dK~_iK~ 0.0005 5.17 - pair_coeff @atom:409_bRb_aRb_dRb_iRb @atom:409_bRb_aRb_dRb_iRb 0.0005 5.60 - pair_coeff @atom:410_bCs_aCs_dCs_iCs @atom:410_bCs_aCs_dCs_iCs 0.0005 6.20 - pair_coeff @atom:411_bMg_aMg_dMg_iMg @atom:411_bMg_aMg_dMg_iMg 0.875044 1.644471 - pair_coeff @atom:412_bCa_aCa_dCa_iCa @atom:412_bCa_aCa_dCa_iCa 0.449657 2.412031 - pair_coeff @atom:413_bSr_aSr_dSr_iSr @atom:413_bSr_aSr_dSr_iSr 0.118226 3.102688 - pair_coeff @atom:414_bBa_aBa_dBa_iBa @atom:414_bBa_aBa_dBa_iBa 0.047096 3.816610 - pair_coeff @atom:415_bC3_aC3_dC3_iC3 @atom:415_bC3_aC3_dC3_iC3 0.30 4.20 - pair_coeff @atom:416_bHC_aHC_dHC_iHC @atom:416_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:417_bSH_aSH_dSH_iSH @atom:417_bSH_aSH_dSH_iSH 0.50 4.25 - pair_coeff @atom:418_bC3_aC3_dC3_iC3 @atom:418_bC3_aC3_dC3_iC3 0.30 4.20 - pair_coeff @atom:419_bHC_aHC_dHC_iHC @atom:419_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:420_bOH_aOH_dOH_iOH @atom:420_bOH_aOH_dOH_iOH 0.25 3.15 - pair_coeff @atom:421_bCT_aCT_dCT_iCT @atom:421_bCT_aCT_dCT_iCT 0.30 4.20 - pair_coeff @atom:422_bHC_aHC_dHC_iHC @atom:422_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:423_bCZ_aCZ_dCZ_iCZ @atom:423_bCZ_aCZ_dCZ_iCZ 0.15 3.65 - pair_coeff @atom:424_bNZ_aNZ_dNZ_iNZ @atom:424_bNZ_aNZ_dNZ_iNZ 0.25 3.40 - pair_coeff @atom:425_bC3_aC3_dC3_iC3 @atom:425_bC3_aC3_dC3_iC3 0.30 4.20 - pair_coeff @atom:426_bHC_aHC_dHC_iHC @atom:426_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:427_bNC_aNC_dNC_iNC @atom:427_bNC_aNC_dNC_iNC 0.25 3.40 - pair_coeff @atom:428_bH~_aH~_dH~_iH~ @atom:428_bH~_aH~_dH~_iH~ 0.05 2.50 - pair_coeff @atom:429_bC3_aC3_dC3_iC3 @atom:429_bC3_aC3_dC3_iC3 0.30 4.20 - pair_coeff @atom:430_bHC_aHC_dHC_iHC @atom:430_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:431_bCT_aCT_dCT_iCT @atom:431_bCT_aCT_dCT_iCT 0.30 4.20 - pair_coeff @atom:432_bHC_aHC_dHC_iHC @atom:432_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:433_bLP_aLP_dLP_iLP @atom:433_bLP_aLP_dLP_iLP 0.0 0.0 - pair_coeff @atom:434_bOH_aOH_dOH_iOH @atom:434_bOH_aOH_dOH_iOH 0.250 3.200 - pair_coeff @atom:435_bHO_aHO_dHO_iHO @atom:435_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:436_bU~_aU~_dU~_iU~ @atom:436_bU~_aU~_dU~_iU~ 0.400 2.81524 - pair_coeff @atom:437_bOU_aOU_dOU_iOU @atom:437_bOU_aOU_dOU_iOU 0.200 3.11815 - pair_coeff @atom:438_bCT_aCT_dCT_iCT @atom:438_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:439_bOS_aOS_dOS_iOS @atom:439_bOS_aOS_dOS_iOS 0.140 2.90 - pair_coeff @atom:440_bP~_aP~_dP~_iP~ @atom:440_bP~_aP~_dP~_iP~ 0.200 3.74 - pair_coeff @atom:441_bO2_aO2_dO2_iO2 @atom:441_bO2_aO2_dO2_iO2 0.200 3.15 - pair_coeff @atom:442_bOS_aOS_dOS_iOS @atom:442_bOS_aOS_dOS_iOS 0.140 2.90 - pair_coeff @atom:443_bCT_aCT_dCT_iCT @atom:443_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:444_bHC_aHC_dHC_iHC @atom:444_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:445_bP~_aP~_dP~_iP~ @atom:445_bP~_aP~_dP~_iP~ 0.200 3.74 - pair_coeff @atom:446_bO2_aO2_dO2_iO2 @atom:446_bO2_aO2_dO2_iO2 0.200 3.15 - pair_coeff @atom:447_bOS_aOS_dOS_iOS @atom:447_bOS_aOS_dOS_iOS 0.140 2.90 - pair_coeff @atom:448_bCT_aCT_dCT_iCT @atom:448_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:449_bHC_aHC_dHC_iHC @atom:449_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:450_bP~_aP~_dP~_iP~ @atom:450_bP~_aP~_dP~_iP~ 0.200 3.74 - pair_coeff @atom:451_bO2_aO2_dO2_iO2 @atom:451_bO2_aO2_dO2_iO2 0.200 3.15 - pair_coeff @atom:452_bOS_aOS_dOS_iOS @atom:452_bOS_aOS_dOS_iOS 0.140 2.90 - pair_coeff @atom:453_bCT_aCT_dCT_iCT @atom:453_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:454_bHC_aHC_dHC_iHC @atom:454_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:455_bCT_aCT_dCT_iCT @atom:455_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:456_bHC_aHC_dHC_iHC @atom:456_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:457_bCA_aCA_dCA_iCA @atom:457_bCA_aCA_dCA_iCA 0.068 3.55 - pair_coeff @atom:458_bCT_aCT_dCT_iCT @atom:458_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:459_bHC_aHC_dHC_iHC @atom:459_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:460_bCA_aCA_dCA_iCA @atom:460_bCA_aCA_dCA_iCA 0.068 3.55 - pair_coeff @atom:461_bCT_aCT_dCT_iCT @atom:461_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:462_bHC_aHC_dHC_iHC @atom:462_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:463_bCA_aCA_dCA_iCA @atom:463_bCA_aCA_dCA_iCA 0.068 3.55 - pair_coeff @atom:464_bCT_aCT_dCT_iCT @atom:464_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:465_bC~_aC~_dC~_iC~ @atom:465_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:466_bO~_aO~_dO~_iO~ @atom:466_bO~_aO~_dO~_iO~ 0.140 2.960 - pair_coeff @atom:467_bOS_aOS_dOS_iOS @atom:467_bOS_aOS_dOS_iOS 0.120 3.000 - pair_coeff @atom:468_bCT_aCT_dCT_iCT @atom:468_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:469_bHC_aHC_dHC_iHC @atom:469_bHC_aHC_dHC_iHC 0.026 2.480 - pair_coeff @atom:470_bC~_aC~_dC~_iC~ @atom:470_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:471_bC~_aC~_dC~_iC~ @atom:471_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:472_bCA_aCA_dCA_iCA @atom:472_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:473_bOS_aOS_dOS_iOS @atom:473_bOS_aOS_dOS_iOS 0.170 3.000 - pair_coeff @atom:474_bSY_aSY_dSY_iSY @atom:474_bSY_aSY_dSY_iSY 0.25 3.55 - pair_coeff @atom:475_bOY_aOY_dOY_iOY @atom:475_bOY_aOY_dOY_iOY 0.17 2.96 - pair_coeff @atom:476_bCT_aCT_dCT_iCT @atom:476_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:477_bHC_aHC_dHC_iHC @atom:477_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:478_bN~_aN~_dN~_iN~ @atom:478_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:479_bH~_aH~_dH~_iH~ @atom:479_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:480_bN~_aN~_dN~_iN~ @atom:480_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:481_bH~_aH~_dH~_iH~ @atom:481_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:482_bCT_aCT_dCT_iCT @atom:482_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:483_bHC_aHC_dHC_iHC @atom:483_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:484_bCT_aCT_dCT_iCT @atom:484_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:485_bHC_aHC_dHC_iHC @atom:485_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:486_bCT_aCT_dCT_iCT @atom:486_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:487_bHC_aHC_dHC_iHC @atom:487_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:488_bCA_aCA_dCA_iCA @atom:488_bCA_aCA_dCA_iCA 0.068 3.55 - pair_coeff @atom:489_bCA_aCA_dCA_iCA @atom:489_bCA_aCA_dCA_iCA 0.068 3.55 - pair_coeff @atom:490_bCT_aCT_dCT_iCT @atom:490_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:491_bCT_aCT_dCT_iCT @atom:491_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:492_bCT_aCT_dCT_iCT @atom:492_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:493_bSY_aSY_dSY_iSY @atom:493_bSY_aSY_dSY_iSY 0.25 3.55 - pair_coeff @atom:494_bOY_aOY_dOY_iOY @atom:494_bOY_aOY_dOY_iOY 0.17 2.96 - pair_coeff @atom:495_bSZ_aSZ_dSZ_iSZ @atom:495_bSZ_aSZ_dSZ_iSZ 0.395 3.56 - pair_coeff @atom:496_bSZ_aSZ_dSZ_iSZ @atom:496_bSZ_aSZ_dSZ_iSZ 0.395 3.56 - pair_coeff @atom:497_bOY_aOY_dOY_iOY @atom:497_bOY_aOY_dOY_iOY 0.280 2.93 - pair_coeff @atom:498_bCT_aCT_dCT_iCT @atom:498_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:499_bCT_aCT_dCT_iCT @atom:499_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:500_bCS_aCS_dCS_iCS @atom:500_bCS_aCS_dCS_iCS 0.070 3.550 - pair_coeff @atom:501_bCB_aCB_dCB_iCB @atom:501_bCB_aCB_dCB_iCB 0.070 3.550 - pair_coeff @atom:502_bCN_aCN_dCN_iCN @atom:502_bCN_aCN_dCN_iCN 0.070 3.550 - pair_coeff @atom:503_bNA_aNA_dNA_iNA @atom:503_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:504_bH~_aH~_dH~_iH~ @atom:504_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:505_bCT_aCT_dCT_iCT @atom:505_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:506_bCR_aCR_dCR_iCR @atom:506_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:507_bCV_aCV_dCV_iCV @atom:507_bCV_aCV_dCV_iCV 0.070 3.550 - pair_coeff @atom:508_bCW_aCW_dCW_iCW @atom:508_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:509_bCR_aCR_dCR_iCR @atom:509_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:510_bCX_aCX_dCX_iCX @atom:510_bCX_aCX_dCX_iCX 0.070 3.550 - pair_coeff @atom:511_bNB_aNB_dNB_iNB @atom:511_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:512_bNA_aNA_dNA_iNA @atom:512_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:513_bH~_aH~_dH~_iH~ @atom:513_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:514_bCW_aCW_dCW_iCW @atom:514_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:515_bCT_aCT_dCT_iCT @atom:515_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:516_bCT_aCT_dCT_iCT @atom:516_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:517_bCM_aCM_dCM_iCM @atom:517_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:518_bCM_aCM_dCM_iCM @atom:518_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:519_bC!_aC!_dC!_iC! @atom:519_bC!_aC!_dC!_iC! 0.068 3.550 - pair_coeff @atom:520_bNC_aNC_dNC_iNC @atom:520_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:521_bCA_aCA_dCA_iCA @atom:521_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:522_bCA_aCA_dCA_iCA @atom:522_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:523_bCA_aCA_dCA_iCA @atom:523_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:524_bHA_aHA_dHA_iHA @atom:524_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:525_bHA_aHA_dHA_iHA @atom:525_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:526_bHA_aHA_dHA_iHA @atom:526_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:527_bNC_aNC_dNC_iNC @atom:527_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:528_bCA_aCA_dCA_iCA @atom:528_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:529_bHA_aHA_dHA_iHA @atom:529_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:530_bNC_aNC_dNC_iNC @atom:530_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:531_bCQ_aCQ_dCQ_iCQ @atom:531_bCQ_aCQ_dCQ_iCQ 0.070 3.550 - pair_coeff @atom:532_bCA_aCA_dCA_iCA @atom:532_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:533_bCA_aCA_dCA_iCA @atom:533_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:534_bHA_aHA_dHA_iHA @atom:534_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:535_bHA_aHA_dHA_iHA @atom:535_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:536_bHA_aHA_dHA_iHA @atom:536_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:537_bNC_aNC_dNC_iNC @atom:537_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:538_bCA_aCA_dCA_iCA @atom:538_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:539_bCA_aCA_dCA_iCA @atom:539_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:540_bHA_aHA_dHA_iHA @atom:540_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:541_bHA_aHA_dHA_iHA @atom:541_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:542_bNA_aNA_dNA_iNA @atom:542_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:543_bCW_aCW_dCW_iCW @atom:543_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:544_bCS_aCS_dCS_iCS @atom:544_bCS_aCS_dCS_iCS 0.070 3.550 - pair_coeff @atom:545_bH~_aH~_dH~_iH~ @atom:545_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:546_bHA_aHA_dHA_iHA @atom:546_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:547_bHA_aHA_dHA_iHA @atom:547_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:548_bNA_aNA_dNA_iNA @atom:548_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:549_bNB_aNB_dNB_iNB @atom:549_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:550_bCU_aCU_dCU_iCU @atom:550_bCU_aCU_dCU_iCU 0.070 3.550 - pair_coeff @atom:551_bCS_aCS_dCS_iCS @atom:551_bCS_aCS_dCS_iCS 0.070 3.550 - pair_coeff @atom:552_bCW_aCW_dCW_iCW @atom:552_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:553_bH~_aH~_dH~_iH~ @atom:553_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:554_bHA_aHA_dHA_iHA @atom:554_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:555_bHA_aHA_dHA_iHA @atom:555_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:556_bHA_aHA_dHA_iHA @atom:556_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:557_bNA_aNA_dNA_iNA @atom:557_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:558_bCR_aCR_dCR_iCR @atom:558_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:559_bNB_aNB_dNB_iNB @atom:559_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:560_bCV_aCV_dCV_iCV @atom:560_bCV_aCV_dCV_iCV 0.070 3.550 - pair_coeff @atom:561_bCW_aCW_dCW_iCW @atom:561_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:562_bH~_aH~_dH~_iH~ @atom:562_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:563_bHA_aHA_dHA_iHA @atom:563_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:564_bHA_aHA_dHA_iHA @atom:564_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:565_bHA_aHA_dHA_iHA @atom:565_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:566_bOA_aOA_dOA_iOA @atom:566_bOA_aOA_dOA_iOA 0.140 2.900 - pair_coeff @atom:567_bCW_aCW_dCW_iCW @atom:567_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:568_bCS_aCS_dCS_iCS @atom:568_bCS_aCS_dCS_iCS 0.076 3.550 - pair_coeff @atom:569_bHA_aHA_dHA_iHA @atom:569_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:570_bHA_aHA_dHA_iHA @atom:570_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:571_bOS_aOS_dOS_iOS @atom:571_bOS_aOS_dOS_iOS 0.140 2.900 - pair_coeff @atom:572_bCR_aCR_dCR_iCR @atom:572_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:573_bNB_aNB_dNB_iNB @atom:573_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:574_bCV_aCV_dCV_iCV @atom:574_bCV_aCV_dCV_iCV 0.070 3.550 - pair_coeff @atom:575_bCW_aCW_dCW_iCW @atom:575_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:576_bHA_aHA_dHA_iHA @atom:576_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:577_bHA_aHA_dHA_iHA @atom:577_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:578_bHA_aHA_dHA_iHA @atom:578_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:579_bOS_aOS_dOS_iOS @atom:579_bOS_aOS_dOS_iOS 0.140 2.900 - pair_coeff @atom:580_bNB_aNB_dNB_iNB @atom:580_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:581_bCU_aCU_dCU_iCU @atom:581_bCU_aCU_dCU_iCU 0.070 3.550 - pair_coeff @atom:582_bCS_aCS_dCS_iCS @atom:582_bCS_aCS_dCS_iCS 0.070 3.550 - pair_coeff @atom:583_bCW_aCW_dCW_iCW @atom:583_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:584_bHA_aHA_dHA_iHA @atom:584_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:585_bHA_aHA_dHA_iHA @atom:585_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:586_bHA_aHA_dHA_iHA @atom:586_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:587_bNA_aNA_dNA_iNA @atom:587_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:588_bCW_aCW_dCW_iCW @atom:588_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:589_bCS_aCS_dCS_iCS @atom:589_bCS_aCS_dCS_iCS 0.070 3.550 - pair_coeff @atom:590_bCA_aCA_dCA_iCA @atom:590_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:591_bCA_aCA_dCA_iCA @atom:591_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:592_bCA_aCA_dCA_iCA @atom:592_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:593_bCA_aCA_dCA_iCA @atom:593_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:594_bCW_aCW_dCW_iCW @atom:594_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:595_bCS_aCS_dCS_iCS @atom:595_bCS_aCS_dCS_iCS 0.070 3.550 - pair_coeff @atom:596_bH~_aH~_dH~_iH~ @atom:596_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:597_bHA_aHA_dHA_iHA @atom:597_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:598_bHA_aHA_dHA_iHA @atom:598_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:599_bHA_aHA_dHA_iHA @atom:599_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:600_bHA_aHA_dHA_iHA @atom:600_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:601_bHA_aHA_dHA_iHA @atom:601_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:602_bHA_aHA_dHA_iHA @atom:602_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:603_bNC_aNC_dNC_iNC @atom:603_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:604_bCA_aCA_dCA_iCA @atom:604_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:605_bCA_aCA_dCA_iCA @atom:605_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:606_bCA_aCA_dCA_iCA @atom:606_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:607_bCA_aCA_dCA_iCA @atom:607_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:608_bCA_aCA_dCA_iCA @atom:608_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:609_bCA_aCA_dCA_iCA @atom:609_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:610_bCA_aCA_dCA_iCA @atom:610_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:611_bCA_aCA_dCA_iCA @atom:611_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:612_bCA_aCA_dCA_iCA @atom:612_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:613_bHA_aHA_dHA_iHA @atom:613_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:614_bHA_aHA_dHA_iHA @atom:614_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:615_bHA_aHA_dHA_iHA @atom:615_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:616_bHA_aHA_dHA_iHA @atom:616_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:617_bHA_aHA_dHA_iHA @atom:617_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:618_bHA_aHA_dHA_iHA @atom:618_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:619_bHA_aHA_dHA_iHA @atom:619_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:620_bNC_aNC_dNC_iNC @atom:620_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:621_bCQ_aCQ_dCQ_iCQ @atom:621_bCQ_aCQ_dCQ_iCQ 0.070 3.550 - pair_coeff @atom:622_bNC_aNC_dNC_iNC @atom:622_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:623_bCB_aCB_dCB_iCB @atom:623_bCB_aCB_dCB_iCB 0.070 3.550 - pair_coeff @atom:624_bCB_aCB_dCB_iCB @atom:624_bCB_aCB_dCB_iCB 0.070 3.550 - pair_coeff @atom:625_bCA_aCA_dCA_iCA @atom:625_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:626_bNB_aNB_dNB_iNB @atom:626_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:627_bCR_aCR_dCR_iCR @atom:627_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:628_bNA_aNA_dNA_iNA @atom:628_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:629_bHA_aHA_dHA_iHA @atom:629_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:630_bHA_aHA_dHA_iHA @atom:630_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:631_bHA_aHA_dHA_iHA @atom:631_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:632_bH~_aH~_dH~_iH~ @atom:632_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:633_bSA_aSA_dSA_iSA @atom:633_bSA_aSA_dSA_iSA 0.355 3.600 - pair_coeff @atom:634_bCR_aCR_dCR_iCR @atom:634_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:635_bNB_aNB_dNB_iNB @atom:635_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:636_bCV_aCV_dCV_iCV @atom:636_bCV_aCV_dCV_iCV 0.070 3.550 - pair_coeff @atom:637_bCW_aCW_dCW_iCW @atom:637_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:638_bHA_aHA_dHA_iHA @atom:638_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:639_bHA_aHA_dHA_iHA @atom:639_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:640_bHA_aHA_dHA_iHA @atom:640_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:641_bNC_aNC_dNC_iNC @atom:641_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:642_bCQ_aCQ_dCQ_iCQ @atom:642_bCQ_aCQ_dCQ_iCQ 0.070 3.550 - pair_coeff @atom:643_bHA_aHA_dHA_iHA @atom:643_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:644_bCA_aCA_dCA_iCA @atom:644_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:645_bCT_aCT_dCT_iCT @atom:645_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:646_bNC_aNC_dNC_iNC @atom:646_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:647_bCA_aCA_dCA_iCA @atom:647_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:648_bCA_aCA_dCA_iCA @atom:648_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:649_bCA_aCA_dCA_iCA @atom:649_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:650_bCA_aCA_dCA_iCA @atom:650_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:651_bCA_aCA_dCA_iCA @atom:651_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:652_bCA_aCA_dCA_iCA @atom:652_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:653_bHA_aHA_dHA_iHA @atom:653_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:654_bHA_aHA_dHA_iHA @atom:654_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:655_bHA_aHA_dHA_iHA @atom:655_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:656_bHA_aHA_dHA_iHA @atom:656_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:657_bNA_aNA_dNA_iNA @atom:657_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:658_bCR_aCR_dCR_iCR @atom:658_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:659_bNB_aNB_dNB_iNB @atom:659_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:660_bCV_aCV_dCV_iCV @atom:660_bCV_aCV_dCV_iCV 0.070 3.550 - pair_coeff @atom:661_bCW_aCW_dCW_iCW @atom:661_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:662_bCT_aCT_dCT_iCT @atom:662_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:663_bHA_aHA_dHA_iHA @atom:663_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:664_bHA_aHA_dHA_iHA @atom:664_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:665_bHA_aHA_dHA_iHA @atom:665_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:666_bHC_aHC_dHC_iHC @atom:666_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:667_bCT_aCT_dCT_iCT @atom:667_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:668_bCT_aCT_dCT_iCT @atom:668_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:669_bCT_aCT_dCT_iCT @atom:669_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:670_bCT_aCT_dCT_iCT @atom:670_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:671_bCT_aCT_dCT_iCT @atom:671_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:672_bCT_aCT_dCT_iCT @atom:672_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:673_bCT_aCT_dCT_iCT @atom:673_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:674_bCT_aCT_dCT_iCT @atom:674_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:675_bCT_aCT_dCT_iCT @atom:675_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:676_bCT_aCT_dCT_iCT @atom:676_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:677_bCT_aCT_dCT_iCT @atom:677_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:678_bCT_aCT_dCT_iCT @atom:678_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:679_bCT_aCT_dCT_iCT @atom:679_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:680_bCT_aCT_dCT_iCT @atom:680_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:681_bCT_aCT_dCT_iCT @atom:681_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:682_bSH_aSH_dSH_iSH @atom:682_bSH_aSH_dSH_iSH 0.425 3.600 - pair_coeff @atom:683_bHS_aHS_dHS_iHS @atom:683_bHS_aHS_dHS_iHS 0.0 0.0 - pair_coeff @atom:684_bCA_aCA_dCA_iCA @atom:684_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:685_bC^_aC^_dC^_iC^ @atom:685_bC^_aC^_dC^_iC^ 0.105 3.750 - pair_coeff @atom:686_bN^_aN^_dN^_iN^ @atom:686_bN^_aN^_dN^_iN^ 0.170 3.250 - pair_coeff @atom:687_bCY_aCY_dCY_iCY @atom:687_bCY_aCY_dCY_iCY 0.066 3.500 - pair_coeff @atom:688_bCY_aCY_dCY_iCY @atom:688_bCY_aCY_dCY_iCY 0.066 3.500 - pair_coeff @atom:689_bCT_aCT_dCT_iCT @atom:689_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:690_bC!_aC!_dC!_iC! @atom:690_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:691_bC!_aC!_dC!_iC! @atom:691_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:692_bC!_aC!_dC!_iC! @atom:692_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:693_bC!_aC!_dC!_iC! @atom:693_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:694_bC!_aC!_dC!_iC! @atom:694_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:695_bC!_aC!_dC!_iC! @atom:695_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:696_bS~_aS~_dS~_iS~ @atom:696_bS~_aS~_dS~_iS~ 0.355 3.600 - pair_coeff @atom:697_bAc_aAc_dAc_iAc @atom:697_bAc_aAc_dAc_iAc 0.054 3.473 - pair_coeff @atom:698_bTh_aTh_dTh_iTh @atom:698_bTh_aTh_dTh_iTh 0.050 3.300 - pair_coeff @atom:699_bAm_aAm_dAm_iAm @atom:699_bAm_aAm_dAm_iAm 0.050 3.300 - pair_coeff @atom:700_bC+_aC+_dC+_iC+ @atom:700_bC+_aC+_dC+_iC+ 0.076 3.550 - pair_coeff @atom:701_bCT_aCT_dCT_iCT @atom:701_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:702_bHC_aHC_dHC_iHC @atom:702_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:703_bLa_aLa_dLa_iLa @atom:703_bLa_aLa_dLa_iLa 0.060 3.750 - pair_coeff @atom:704_bNd_aNd_dNd_iNd @atom:704_bNd_aNd_dNd_iNd 0.054 3.473 - pair_coeff @atom:705_bEu_aEu_dEu_iEu @atom:705_bEu_aEu_dEu_iEu 0.050 3.300 - pair_coeff @atom:706_bGd_aGd_dGd_iGd @atom:706_bGd_aGd_dGd_iGd 0.050 3.300 - pair_coeff @atom:707_bYb_aYb_dYb_iYb @atom:707_bYb_aYb_dYb_iYb 0.040 2.950 - pair_coeff @atom:708_bCM_aCM_dCM_iCM @atom:708_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:709_bCl_aCl_dCl_iCl @atom:709_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:710_bHC_aHC_dHC_iHC @atom:710_bHC_aHC_dHC_iHC 0.030 2.420 - pair_coeff @atom:711_bCY_aCY_dCY_iCY @atom:711_bCY_aCY_dCY_iCY 0.088 3.430 - pair_coeff @atom:712_bCY_aCY_dCY_iCY @atom:712_bCY_aCY_dCY_iCY 0.088 3.430 - pair_coeff @atom:713_bCY_aCY_dCY_iCY @atom:713_bCY_aCY_dCY_iCY 0.088 3.430 - pair_coeff @atom:714_bCY_aCY_dCY_iCY @atom:714_bCY_aCY_dCY_iCY 0.077 3.470 - pair_coeff @atom:715_bCY_aCY_dCY_iCY @atom:715_bCY_aCY_dCY_iCY 0.077 3.470 - pair_coeff @atom:716_bCY_aCY_dCY_iCY @atom:716_bCY_aCY_dCY_iCY 0.077 3.470 - pair_coeff @atom:718_bCA_aCA_dCA_iCA @atom:718_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:719_bF~_aF~_dF~_iF~ @atom:719_bF~_aF~_dF~_iF~ 0.061 2.850 - pair_coeff @atom:720_bCA_aCA_dCA_iCA @atom:720_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:721_bF~_aF~_dF~_iF~ @atom:721_bF~_aF~_dF~_iF~ 0.061 2.850 - pair_coeff @atom:722_bBr_aBr_dBr_iBr @atom:722_bBr_aBr_dBr_iBr 0.470 3.470 - pair_coeff @atom:723_bC2_aC2_dC2_iC2 @atom:723_bC2_aC2_dC2_iC2 0.118 3.905 - pair_coeff @atom:724_bCA_aCA_dCA_iCA @atom:724_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:725_bCT_aCT_dCT_iCT @atom:725_bCT_aCT_dCT_iCT 0.062 3.250 - pair_coeff @atom:726_bF~_aF~_dF~_iF~ @atom:726_bF~_aF~_dF~_iF~ 0.061 2.940 - pair_coeff @atom:727_bCA_aCA_dCA_iCA @atom:727_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:728_bF~_aF~_dF~_iF~ @atom:728_bF~_aF~_dF~_iF~ 0.061 2.850 - pair_coeff @atom:729_bCA_aCA_dCA_iCA @atom:729_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:730_bBr_aBr_dBr_iBr @atom:730_bBr_aBr_dBr_iBr 0.450 3.470 - pair_coeff @atom:731_bCA_aCA_dCA_iCA @atom:731_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:732_bI~_aI~_dI~_iI~ @atom:732_bI~_aI~_dI~_iI~ 0.580 3.800 - pair_coeff @atom:733_bCY_aCY_dCY_iCY @atom:733_bCY_aCY_dCY_iCY 0.066 3.500 - pair_coeff @atom:734_bSH_aSH_dSH_iSH @atom:734_bSH_aSH_dSH_iSH 0.425 3.600 - pair_coeff @atom:735_bCA_aCA_dCA_iCA @atom:735_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:736_bCA_aCA_dCA_iCA @atom:736_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:737_bCA_aCA_dCA_iCA @atom:737_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:738_bCA_aCA_dCA_iCA @atom:738_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:739_bCA_aCA_dCA_iCA @atom:739_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:740_bHA_aHA_dHA_iHA @atom:740_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:741_bHA_aHA_dHA_iHA @atom:741_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:742_bCA_aCA_dCA_iCA @atom:742_bCA_aCA_dCA_iCA 0.050 3.550 - pair_coeff @atom:743_bN2_aN2_dN2_iN2 @atom:743_bN2_aN2_dN2_iN2 0.170 3.250 - pair_coeff @atom:744_bH~_aH~_dH~_iH~ @atom:744_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:745_bH~_aH~_dH~_iH~ @atom:745_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:746_bHA_aHA_dHA_iHA @atom:746_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:747_bCT_aCT_dCT_iCT @atom:747_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:748_bCT_aCT_dCT_iCT @atom:748_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:749_bNY_aNY_dNY_iNY @atom:749_bNY_aNY_dNY_iNY 0.17 3.25 - pair_coeff @atom:750_bNC_aNC_dNC_iNC @atom:750_bNC_aNC_dNC_iNC 0.17 3.25 - pair_coeff @atom:751_bNY_aNY_dNY_iNY @atom:751_bNY_aNY_dNY_iNY 0.17 3.25 - pair_coeff @atom:752_bCA_aCA_dCA_iCA @atom:752_bCA_aCA_dCA_iCA 0.050 3.550 - pair_coeff @atom:753_bNZ_aNZ_dNZ_iNZ @atom:753_bNZ_aNZ_dNZ_iNZ 0.170 3.200 - pair_coeff @atom:754_bCZ_aCZ_dCZ_iCZ @atom:754_bCZ_aCZ_dCZ_iCZ 0.066 3.300 - pair_coeff @atom:755_bCT_aCT_dCT_iCT @atom:755_bCT_aCT_dCT_iCT 0.066 3.300 - pair_coeff @atom:756_bCT_aCT_dCT_iCT @atom:756_bCT_aCT_dCT_iCT 0.066 3.300 - pair_coeff @atom:757_bCT_aCT_dCT_iCT @atom:757_bCT_aCT_dCT_iCT 0.066 3.300 - pair_coeff @atom:758_bCT_aCT_dCT_iCT @atom:758_bCT_aCT_dCT_iCT 0.066 3.300 - pair_coeff @atom:759_bHC_aHC_dHC_iHC @atom:759_bHC_aHC_dHC_iHC 0.015 2.500 - pair_coeff @atom:760_bNO_aNO_dNO_iNO @atom:760_bNO_aNO_dNO_iNO 0.12 3.25 - pair_coeff @atom:761_bON_aON_dON_iON @atom:761_bON_aON_dON_iON 0.17 2.96 - pair_coeff @atom:762_bCT_aCT_dCT_iCT @atom:762_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:763_bHC_aHC_dHC_iHC @atom:763_bHC_aHC_dHC_iHC 0.015 2.500 - pair_coeff @atom:764_bCT_aCT_dCT_iCT @atom:764_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:765_bCT_aCT_dCT_iCT @atom:765_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:766_bCT_aCT_dCT_iCT @atom:766_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:767_bNO_aNO_dNO_iNO @atom:767_bNO_aNO_dNO_iNO 0.12 3.25 - pair_coeff @atom:768_bCA_aCA_dCA_iCA @atom:768_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:769_bCT_aCT_dCT_iCT @atom:769_bCT_aCT_dCT_iCT 0.066 3.300 - pair_coeff @atom:770_bNC_aNC_dNC_iNC @atom:770_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:771_bO~_aO~_dO~_iO~ @atom:771_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:772_bC~_aC~_dC~_iC~ @atom:772_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:773_bOS_aOS_dOS_iOS @atom:773_bOS_aOS_dOS_iOS 0.170 3.000 - pair_coeff @atom:774_bCT_aCT_dCT_iCT @atom:774_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:775_bCT_aCT_dCT_iCT @atom:775_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:776_bCT_aCT_dCT_iCT @atom:776_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:777_bHC_aHC_dHC_iHC @atom:777_bHC_aHC_dHC_iHC 0.015 2.420 - pair_coeff @atom:778_bHC_aHC_dHC_iHC @atom:778_bHC_aHC_dHC_iHC 0.015 2.420 - pair_coeff @atom:779_bHC_aHC_dHC_iHC @atom:779_bHC_aHC_dHC_iHC 0.015 2.420 - pair_coeff @atom:780_bOS_aOS_dOS_iOS @atom:780_bOS_aOS_dOS_iOS 0.140 2.90 - pair_coeff @atom:781_bP+_aP+_dP+_iP+ @atom:781_bP+_aP+_dP+_iP+ 0.200 3.740 - pair_coeff @atom:782_bCT_aCT_dCT_iCT @atom:782_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:783_bCT_aCT_dCT_iCT @atom:783_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:784_bHC_aHC_dHC_iHC @atom:784_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:785_bP~_aP~_dP~_iP~ @atom:785_bP~_aP~_dP~_iP~ 0.200 3.740 - pair_coeff @atom:786_bF~_aF~_dF~_iF~ @atom:786_bF~_aF~_dF~_iF~ 0.061 3.1181 - pair_coeff @atom:787_bN~_aN~_dN~_iN~ @atom:787_bN~_aN~_dN~_iN~ 0.170 3.150 - pair_coeff @atom:788_bO~_aO~_dO~_iO~ @atom:788_bO~_aO~_dO~_iO~ 0.210 2.860 - pair_coeff @atom:789_bCT_aCT_dCT_iCT @atom:789_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:790_bCA_aCA_dCA_iCA @atom:790_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:791_bCF_aCF_dCF_iCF @atom:791_bCF_aCF_dCF_iCF 0.062 3.250 - pair_coeff @atom:792_bF~_aF~_dF~_iF~ @atom:792_bF~_aF~_dF~_iF~ 0.061 2.940 - pair_coeff @atom:793_bCA_aCA_dCA_iCA @atom:793_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:794_bHC_aHC_dHC_iHC @atom:794_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:798_bCT_aCT_dCT_iCT @atom:798_bCT_aCT_dCT_iCT 0.060 3.570 - pair_coeff @atom:799_bHC_aHC_dHC_iHC @atom:799_bHC_aHC_dHC_iHC 0.026 2.480 - pair_coeff @atom:900_bNT_aNT_dNT_iNT @atom:900_bNT_aNT_dNT_iNT 0.170 3.300 - pair_coeff @atom:901_bNT_aNT_dNT_iNT @atom:901_bNT_aNT_dNT_iNT 0.170 3.300 - pair_coeff @atom:902_bNT_aNT_dNT_iNT @atom:902_bNT_aNT_dNT_iNT 0.170 3.300 - pair_coeff @atom:903_bCT_aCT_dCT_iCT @atom:903_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:904_bCT_aCT_dCT_iCT @atom:904_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:905_bCT_aCT_dCT_iCT @atom:905_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:906_bCT_aCT_dCT_iCT @atom:906_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:907_bCT_aCT_dCT_iCT @atom:907_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:908_bCT_aCT_dCT_iCT @atom:908_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:909_bH~_aH~_dH~_iH~ @atom:909_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:910_bH~_aH~_dH~_iH~ @atom:910_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:911_bHC_aHC_dHC_iHC @atom:911_bHC_aHC_dHC_iHC 0.015 2.500 - pair_coeff @atom:912_bCT_aCT_dCT_iCT @atom:912_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:913_bCT_aCT_dCT_iCT @atom:913_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:914_bCT_aCT_dCT_iCT @atom:914_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:915_bCT_aCT_dCT_iCT @atom:915_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:916_bCA_aCA_dCA_iCA @atom:916_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:917_bCA_aCA_dCA_iCA @atom:917_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:918_bCA_aCA_dCA_iCA @atom:918_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:919_bCT_aCT_dCT_iCT @atom:919_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:920_bCT_aCT_dCT_iCT @atom:920_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:921_bCT_aCT_dCT_iCT @atom:921_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:922_bCT_aCT_dCT_iCT @atom:922_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:923_bCT_aCT_dCT_iCT @atom:923_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:924_bCT_aCT_dCT_iCT @atom:924_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:925_bCZ_aCZ_dCZ_iCZ @atom:925_bCZ_aCZ_dCZ_iCZ 0.110 3.500 - pair_coeff @atom:926_bHC_aHC_dHC_iHC @atom:926_bHC_aHC_dHC_iHC 0.015 2.420 - pair_coeff @atom:927_bCT_aCT_dCT_iCT @atom:927_bCT_aCT_dCT_iCT 0.066 3.550 - pair_coeff @atom:928_bCT_aCT_dCT_iCT @atom:928_bCT_aCT_dCT_iCT 0.066 3.510 - pair_coeff @atom:929_bCT_aCT_dCT_iCT @atom:929_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:930_bCT_aCT_dCT_iCT @atom:930_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:931_bCO_aCO_dCO_iCO @atom:931_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:932_bCO_aCO_dCO_iCO @atom:932_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:933_bCO_aCO_dCO_iCO @atom:933_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:934_bOH_aOH_dOH_iOH @atom:934_bOH_aOH_dOH_iOH 0.170 3.120 - pair_coeff @atom:935_bHO_aHO_dHO_iHO @atom:935_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:936_bN§_aN§_dN§_iN§ @atom:936_bN§_aN§_dN§_iN§ 0.17 3.25 - pair_coeff @atom:937_bN§_aN§_dN§_iN§ @atom:937_bN§_aN§_dN§_iN§ 0.17 3.25 - pair_coeff @atom:938_bN§_aN§_dN§_iN§ @atom:938_bN§_aN§_dN§_iN§ 0.17 3.25 - pair_coeff @atom:939_bCZ_aCZ_dCZ_iCZ @atom:939_bCZ_aCZ_dCZ_iCZ 0.210 3.300 - pair_coeff @atom:940_bN3_aN3_dN3_iN3 @atom:940_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:941_bH3_aH3_dH3_iH3 @atom:941_bH3_aH3_dH3_iH3 0.0 0.0 - pair_coeff @atom:942_bCT_aCT_dCT_iCT @atom:942_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:943_bCT_aCT_dCT_iCT @atom:943_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:944_bCT_aCT_dCT_iCT @atom:944_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:945_bCT_aCT_dCT_iCT @atom:945_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:946_bCW_aCW_dCW_iCW @atom:946_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:947_bCS_aCS_dCS_iCS @atom:947_bCS_aCS_dCS_iCS 0.076 3.550 - pair_coeff @atom:948_bC!_aC!_dC!_iC! @atom:948_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:949_bC!_aC!_dC!_iC! @atom:949_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:950_bHC_aHC_dHC_iHC @atom:950_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:951_bCT_aCT_dCT_iCT @atom:951_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:952_bC~_aC~_dC~_iC~ @atom:952_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:953_bN3_aN3_dN3_iN3 @atom:953_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:954_bO2_aO2_dO2_iO2 @atom:954_bO2_aO2_dO2_iO2 0.210 2.960 - pair_coeff @atom:955_bH3_aH3_dH3_iH3 @atom:955_bH3_aH3_dH3_iH3 0.0 0.0 - pair_coeff @atom:956_bF~_aF~_dF~_iF~ @atom:956_bF~_aF~_dF~_iF~ 0.061 2.940 - pair_coeff @atom:957_bCT_aCT_dCT_iCT @atom:957_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:958_bHC_aHC_dHC_iHC @atom:958_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:959_bCT_aCT_dCT_iCT @atom:959_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:960_bCT_aCT_dCT_iCT @atom:960_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:961_bCF_aCF_dCF_iCF @atom:961_bCF_aCF_dCF_iCF 0.066 3.500 - pair_coeff @atom:962_bCF_aCF_dCF_iCF @atom:962_bCF_aCF_dCF_iCF 0.066 3.500 - pair_coeff @atom:963_bCF_aCF_dCF_iCF @atom:963_bCF_aCF_dCF_iCF 0.066 3.500 - pair_coeff @atom:964_bCF_aCF_dCF_iCF @atom:964_bCF_aCF_dCF_iCF 0.097 3.500 - pair_coeff @atom:965_bF~_aF~_dF~_iF~ @atom:965_bF~_aF~_dF~_iF~ 0.053 2.950 - pair_coeff @atom:966_bCT_aCT_dCT_iCT @atom:966_bCT_aCT_dCT_iCT 0.062 3.250 - pair_coeff @atom:967_bHC_aHC_dHC_iHC @atom:967_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:968_bCT_aCT_dCT_iCT @atom:968_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:969_bCT_aCT_dCT_iCT @atom:969_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:970_bCl_aCl_dCl_iCl @atom:970_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:971_bCT_aCT_dCT_iCT @atom:971_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:972_bHC_aHC_dHC_iHC @atom:972_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:973_bCT_aCT_dCT_iCT @atom:973_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:974_bCT_aCT_dCT_iCT @atom:974_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:975_bBr_aBr_dBr_iBr @atom:975_bBr_aBr_dBr_iBr 0.470 3.470 - pair_coeff @atom:976_bCT_aCT_dCT_iCT @atom:976_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:977_bHC_aHC_dHC_iHC @atom:977_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:978_bCT_aCT_dCT_iCT @atom:978_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:979_bCT_aCT_dCT_iCT @atom:979_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:980_bF~_aF~_dF~_iF~ @atom:980_bF~_aF~_dF~_iF~ 0.061 2.940 - pair_coeff @atom:981_bCl_aCl_dCl_iCl @atom:981_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:982_bBr_aBr_dBr_iBr @atom:982_bBr_aBr_dBr_iBr 0.470 3.470 - pair_coeff @atom:983_bCA_aCA_dCA_iCA @atom:983_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:984_bOS_aOS_dOS_iOS @atom:984_bOS_aOS_dOS_iOS 0.140 2.900 - pair_coeff @atom:985_bCT_aCT_dCT_iCT @atom:985_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:986_bF~_aF~_dF~_iF~ @atom:986_bF~_aF~_dF~_iF~ 0.060 2.900 - pair_coeff @atom:987_bN~_aN~_dN~_iN~ @atom:987_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:988_bCA_aCA_dCA_iCA @atom:988_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:989_bCT_aCT_dCT_iCT @atom:989_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:990_bC~_aC~_dC~_iC~ @atom:990_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:991_bC~_aC~_dC~_iC~ @atom:991_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:992_bO~_aO~_dO~_iO~ @atom:992_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:993_bN~_aN~_dN~_iN~ @atom:993_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:994_bH~_aH~_dH~_iH~ @atom:994_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:995_bOH_aOH_dOH_iOH @atom:995_bOH_aOH_dOH_iOH 0.170 3.120 - pair_coeff @atom:996_bHO_aHO_dHO_iHO @atom:996_bHO_aHO_dHO_iHO 0.000 0.000 - pair_coeff @atom:997_bCT_aCT_dCT_iCT @atom:997_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:998_bCT_aCT_dCT_iCT @atom:998_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1000_bC!_aC!_dC!_iC! @atom:1000_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:1001_bC!_aC!_dC!_iC! @atom:1001_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:1002_bC!_aC!_dC!_iC! @atom:1002_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:1003_bC!_aC!_dC!_iC! @atom:1003_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:1004_bCA_aCA_dCA_iCA @atom:1004_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1005_bZn_aZn_dZn_iZn @atom:1005_bZn_aZn_dZn_iZn 0.0125 1.960 - pair_coeff @atom:1006_bXC_aXC_dXC_iXC @atom:1006_bXC_aXC_dXC_iXC 0.0 0.0 - pair_coeff @atom:1007_bXB_aXB_dXB_iXB @atom:1007_bXB_aXB_dXB_iXB 0.0 0.0 - pair_coeff @atom:1008_bXI_aXI_dXI_iXI @atom:1008_bXI_aXI_dXI_iXI 0.0 0.0 - pair_coeff @atom:1009_bCA_aCA_dCA_iCA @atom:1009_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1010_bCl_aCl_dCl_iCl @atom:1010_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:1011_bCT_aCT_dCT_iCT @atom:1011_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1012_bCT_aCT_dCT_iCT @atom:1012_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1013_bCT_aCT_dCT_iCT @atom:1013_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1014_bI~_aI~_dI~_iI~ @atom:1014_bI~_aI~_dI~_iI~ 0.600 3.750 - pair_coeff @atom:1015_bHC_aHC_dHC_iHC @atom:1015_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:1016_bCA_aCA_dCA_iCA @atom:1016_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1017_bBr_aBr_dBr_iBr @atom:1017_bBr_aBr_dBr_iBr 0.470 3.470 - pair_coeff @atom:1018_bCA_aCA_dCA_iCA @atom:1018_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1019_bI~_aI~_dI~_iI~ @atom:1019_bI~_aI~_dI~_iI~ 0.600 3.750 - pair_coeff @atom:1021_bN~_aN~_dN~_iN~ @atom:1021_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:1022_bCA_aCA_dCA_iCA @atom:1022_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1025_bO^_aO^_dO^_iO^ @atom:1025_bO^_aO^_dO^_iO^ 0.140 2.900 - pair_coeff @atom:1026_bCY_aCY_dCY_iCY @atom:1026_bCY_aCY_dCY_iCY 0.066 3.500 - pair_coeff @atom:1027_bCY_aCY_dCY_iCY @atom:1027_bCY_aCY_dCY_iCY 0.066 3.500 - pair_coeff @atom:1028_bCY_aCY_dCY_iCY @atom:1028_bCY_aCY_dCY_iCY 0.066 3.500 - pair_coeff @atom:1029_bHC_aHC_dHC_iHC @atom:1029_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:1032_bCA_aCA_dCA_iCA @atom:1032_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1033_bN~_aN~_dN~_iN~ @atom:1033_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:1034_bCA_aCA_dCA_iCA @atom:1034_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1035_bC~_aC~_dC~_iC~ @atom:1035_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:1036_bO~_aO~_dO~_iO~ @atom:1036_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:1037_bNM_aNM_dNM_iNM @atom:1037_bNM_aNM_dNM_iNM 0.170 3.250 - pair_coeff @atom:1038_bCT_aCT_dCT_iCT @atom:1038_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1039_bCT_aCT_dCT_iCT @atom:1039_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1040_bCT_aCT_dCT_iCT @atom:1040_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1041_bCT_aCT_dCT_iCT @atom:1041_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1042_bHC_aHC_dHC_iHC @atom:1042_bHC_aHC_dHC_iHC 0.015 2.420 - pair_coeff @atom:1043_bC~_aC~_dC~_iC~ @atom:1043_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:1044_bO~_aO~_dO~_iO~ @atom:1044_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:1045_bHC_aHC_dHC_iHC @atom:1045_bHC_aHC_dHC_iHC 0.015 2.420 - pair_coeff @atom:1049_bCT_aCT_dCT_iCT @atom:1049_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1050_bCT_aCT_dCT_iCT @atom:1050_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1051_bCT_aCT_dCT_iCT @atom:1051_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1052_bCT_aCT_dCT_iCT @atom:1052_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1053_bCT_aCT_dCT_iCT @atom:1053_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1054_bCT_aCT_dCT_iCT @atom:1054_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1055_bCT_aCT_dCT_iCT @atom:1055_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1056_bCT_aCT_dCT_iCT @atom:1056_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1057_bCT_aCT_dCT_iCT @atom:1057_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1058_bCT_aCT_dCT_iCT @atom:1058_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1060_bSi_aSi_dSi_iSi @atom:1060_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1061_bSi_aSi_dSi_iSi @atom:1061_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1062_bSi_aSi_dSi_iSi @atom:1062_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1063_bSi_aSi_dSi_iSi @atom:1063_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1064_bH~_aH~_dH~_iH~ @atom:1064_bH~_aH~_dH~_iH~ 0.03 2.50 - pair_coeff @atom:1065_bCT_aCT_dCT_iCT @atom:1065_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1066_bCT_aCT_dCT_iCT @atom:1066_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1067_bCT_aCT_dCT_iCT @atom:1067_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1068_bCT_aCT_dCT_iCT @atom:1068_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1069_bCA_aCA_dCA_iCA @atom:1069_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:1070_bSi_aSi_dSi_iSi @atom:1070_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1071_bSi_aSi_dSi_iSi @atom:1071_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1072_bSi_aSi_dSi_iSi @atom:1072_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1073_bOH_aOH_dOH_iOH @atom:1073_bOH_aOH_dOH_iOH 0.17 3.12 - pair_coeff @atom:1074_bHO_aHO_dHO_iHO @atom:1074_bHO_aHO_dHO_iHO 0.00 0.00 - pair_coeff @atom:1075_bSi_aSi_dSi_iSi @atom:1075_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1076_bSi_aSi_dSi_iSi @atom:1076_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1077_bSi_aSi_dSi_iSi @atom:1077_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1078_bOS_aOS_dOS_iOS @atom:1078_bOS_aOS_dOS_iOS 0.14 2.90 - pair_coeff @atom:1079_bSi_aSi_dSi_iSi @atom:1079_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1080_bSi_aSi_dSi_iSi @atom:1080_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1081_bSi_aSi_dSi_iSi @atom:1081_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1082_bSi_aSi_dSi_iSi @atom:1082_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1083_bSi_aSi_dSi_iSi @atom:1083_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1084_bSi_aSi_dSi_iSi @atom:1084_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1096_bCA_aCA_dCA_iCA @atom:1096_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:1097_bHA_aHA_dHA_iHA @atom:1097_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:1098_bCA_aCA_dCA_iCA @atom:1098_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:1099_bHA_aHA_dHA_iHA @atom:1099_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:1100_bF~_aF~_dF~_iF~ @atom:1100_bF~_aF~_dF~_iF~ 0.72000 3.08 - pair_coeff @atom:1101_bCl_aCl_dCl_iCl @atom:1101_bCl_aCl_dCl_iCl 0.11779 4.18 - pair_coeff @atom:1102_bBr_aBr_dBr_iBr @atom:1102_bBr_aBr_dBr_iBr 0.09000 4.51 - pair_coeff @atom:1103_bI~_aI~_dI~_iI~ @atom:1103_bI~_aI~_dI~_iI~ 0.07000 5.15 - pair_coeff @atom:1106_bLi_aLi_dLi_iLi @atom:1106_bLi_aLi_dLi_iLi 0.018279 2.70 - pair_coeff @atom:1107_bNa_aNa_dNa_iNa @atom:1107_bNa_aNa_dNa_iNa 0.002772 3.35 - pair_coeff @atom:1108_bK~_aK~_dK~_iK~ @atom:1108_bK~_aK~_dK~_iK~ 0.000328 4.06 - pair_coeff @atom:1109_bRb_aRb_dRb_iRb @atom:1109_bRb_aRb_dRb_iRb 0.000171 4.32 - pair_coeff @atom:1110_bCs_aCs_dCs_iCs @atom:1110_bCs_aCs_dCs_iCs 0.000081 4.82 - pair_coeff @atom:1111_bMg_aMg_dMg_iMg @atom:1111_bMg_aMg_dMg_iMg 0.875044 2.91 - pair_coeff @atom:1112_bCa_aCa_dCa_iCa @atom:1112_bCa_aCa_dCa_iCa 0.449657 3.47 - pair_coeff @atom:1113_bSr_aSr_dSr_iSr @atom:1113_bSr_aSr_dSr_iSr 0.118226 3.82 - pair_coeff @atom:1114_bBa_aBa_dBa_iBa @atom:1114_bBa_aBa_dBa_iBa 0.047096 4.18 - pair_coeff @atom:1120_bCT_aCT_dCT_iCT @atom:1120_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1121_bCT_aCT_dCT_iCT @atom:1121_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1122_bCT_aCT_dCT_iCT @atom:1122_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1123_bCT_aCT_dCT_iCT @atom:1123_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1124_bHC_aHC_dHC_iHC @atom:1124_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:1125_bN3_aN3_dN3_iN3 @atom:1125_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:1126_bCA_aCA_dCA_iCA @atom:1126_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1127_bN3_aN3_dN3_iN3 @atom:1127_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:1128_bCA_aCA_dCA_iCA @atom:1128_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1151_bC|_aC|_dC|_iC| @atom:1151_bC|_aC|_dC|_iC| 0.076 3.550 - pair_coeff @atom:1152_bC|_aC|_dC|_iC| @atom:1152_bC|_aC|_dC|_iC| 0.076 3.550 - pair_coeff @atom:1153_bHC_aHC_dHC_iHC @atom:1153_bHC_aHC_dHC_iHC 0.030 2.420 - pair_coeff @atom:1154_bCM_aCM_dCM_iCM @atom:1154_bCM_aCM_dCM_iCM 0.086 3.300 - pair_coeff @atom:1155_bCM_aCM_dCM_iCM @atom:1155_bCM_aCM_dCM_iCM 0.086 3.300 - pair_coeff @atom:1156_bCM_aCM_dCM_iCM @atom:1156_bCM_aCM_dCM_iCM 0.086 3.300 - pair_coeff @atom:1157_bC°_aC°_dC°_iC° @atom:1157_bC°_aC°_dC°_iC° 0.086 3.300 - pair_coeff @atom:1158_bC°_aC°_dC°_iC° @atom:1158_bC°_aC°_dC°_iC° 0.086 3.300 - pair_coeff @atom:1159_bO~_aO~_dO~_iO~ @atom:1159_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:1160_bC°_aC°_dC°_iC° @atom:1160_bC°_aC°_dC°_iC° 0.06762 2.620 - pair_coeff @atom:1161_bO~_aO~_dO~_iO~ @atom:1161_bO~_aO~_dO~_iO~ 0.188814 2.930 - pair_coeff @atom:1200_bCT_aCT_dCT_iCT @atom:1200_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1233_bSA_aSA_dSA_iSA @atom:1233_bSA_aSA_dSA_iSA 0.355 3.600 - pair_coeff @atom:1234_bCR_aCR_dCR_iCR @atom:1234_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:1235_bNB_aNB_dNB_iNB @atom:1235_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:1236_bCV_aCV_dCV_iCV @atom:1236_bCV_aCV_dCV_iCV 0.070 3.550 - pair_coeff @atom:1237_bCW_aCW_dCW_iCW @atom:1237_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:1239_bHA_aHA_dHA_iHA @atom:1239_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:1240_bHA_aHA_dHA_iHA @atom:1240_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:1260_bCT_aCT_dCT_iCT @atom:1260_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1261_bCT_aCT_dCT_iCT @atom:1261_bCT_aCT_dCT_iCT 0.062 3.250 - pair_coeff @atom:1262_bOH_aOH_dOH_iOH @atom:1262_bOH_aOH_dOH_iOH 0.170 3.070 - pair_coeff @atom:1263_bHO_aHO_dHO_iHO @atom:1263_bHO_aHO_dHO_iHO 0.000 0.00 - pair_coeff @atom:1264_bF~_aF~_dF~_iF~ @atom:1264_bF~_aF~_dF~_iF~ 0.061 2.940 - pair_coeff @atom:1265_bHC_aHC_dHC_iHC @atom:1265_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:1268_bCY_aCY_dCY_iCY @atom:1268_bCY_aCY_dCY_iCY 0.088 3.430 - pair_coeff @atom:1269_bCM_aCM_dCM_iCM @atom:1269_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:1270_bCY_aCY_dCY_iCY @atom:1270_bCY_aCY_dCY_iCY 0.088 3.430 - pair_coeff @atom:1271_bCZ_aCZ_dCZ_iCZ @atom:1271_bCZ_aCZ_dCZ_iCZ 0.110 3.500 - pair_coeff @atom:9999_btipO_atipO_dtipO_itipO @atom:9999_btipO_atipO_dtipO_itipO 0.102 3.188 - pair_coeff @atom:9998_btipH_atipH_dtipH_itipH @atom:9998_btipH_atipH_dtipH_itipH 0.0 0.0 - pair_coeff @atom:9997_btipO_atipO_dtipO_itipO @atom:9997_btipO_atipO_dtipO_itipO 0.16275 3.16435 - pair_coeff @atom:9996_btipH_atipH_dtipH_itipH @atom:9996_btipH_atipH_dtipH_itipH 0.0 0.0 - pair_coeff @atom:9995_btipM_atipM_dtipM_itipM @atom:9995_btipM_atipM_dtipM_itipM 0.0 1.0 - pair_coeff @atom:9994_btipO_atipO_dtipO_itipO @atom:9994_btipO_atipO_dtipO_itipO 0.1780 3.0970 - pair_coeff @atom:9993_btipH_atipH_dtipH_itipH @atom:9993_btipH_atipH_dtipH_itipH 0.0 1.0 - pair_coeff @atom:9992_btipL_atipL_dtipL_itipL @atom:9992_btipL_atipL_dtipL_itipL 0.0 1.0 - pair_coeff @atom:9991_bspcO_aspcO_dspcO_ispcO @atom:9991_bspcO_aspcO_dspcO_ispcO 0.1553 3.166 - pair_coeff @atom:9989_bspcO_aspcO_dspcO_ispcO @atom:9989_bspcO_aspcO_dspcO_ispcO 0.1553 3.166 - pair_coeff @atom:9990_bspcH_aspcH_dspcH_ispcH @atom:9990_bspcH_aspcH_dspcH_ispcH 0.0 0.0 - pair_coeff @atom:9988_bspcH_aspcH_dspcH_ispcH @atom:9988_bspcH_aspcH_dspcH_ispcH 0.0 0.0 - pair_coeff @atom:9987_bopcO_aopcO_dopcO_iopcO @atom:9987_bopcO_aopcO_dopcO_iopcO 0.21280 3.166552 - pair_coeff @atom:9986_bopcH_aopcH_dopcH_iopcH @atom:9986_bopcH_aopcH_dopcH_iopcH 0.0 0.0 - pair_coeff @atom:9985_bopcE_aopcE_dopcE_iopcE @atom:9985_bopcE_aopcE_dopcE_iopcE 0.0 1.781797 - } # (end of pair_coeffs) - - - - - # NOTE: all bonded interaction name can't have '*' or '?' characters, so in each - # bonded sections such characters will be replaced with another character - # that, at the time of writing, is not used for atom types (* -> £, ? -> €). - - - - # ------- Bond Interactions: ------- - # https://docs.lammps.org/bond_harmonic.html - # Syntax: - # bond_coeff BondTypeName parameters... - - - write_once("In Settings") { - bond_coeff @bond:C£_C2 317. 1.495 # TRP(OL) - bond_coeff @bond:C£_CB 388. 1.459 # TRP - bond_coeff @bond:C£_CC 546. 1.352 # TRP - bond_coeff @bond:C£_CG 546. 1.352 # TRP - bond_coeff @bond:C£_CT 317. 1.495 # TRP(OL) - bond_coeff @bond:C£_CW 546. 1.352 # TRP - bond_coeff @bond:C£_HC 340. 1.08 # - bond_coeff @bond:B~_OS 320. 1.486 # wlj temp borate B3LYP - bond_coeff @bond:C!_C! 385. 1.460 # wlj - bond_coeff @bond:C!_C= 385. 1.38 # MKD MP2(full)/6-311G(d,p) - bond_coeff @bond:C!_CM 385. 1.460 # wlj - bond_coeff @bond:C!_CR 385. 1.460 # wlj - bond_coeff @bond:C!_CS 385. 1.460 # wlj - bond_coeff @bond:C!_CU 385. 1.460 # wlj - bond_coeff @bond:C!_CV 385. 1.460 # wlj - bond_coeff @bond:C!_CW 385. 1.460 # wlj - bond_coeff @bond:C!_C~ 385. 1.460 # wlj - bond_coeff @bond:C!_NA 427. 1.381 # MKD changed from 1.440 to 1.381 - bond_coeff @bond:C!_NC 483. 1.339 # wlj - bond_coeff @bond:C!_NE 385. 1.42 # - bond_coeff @bond:C+_HC 532.8 1.084 # wlj - " - bond_coeff @bond:C2_C2 260. 1.526 # AA(OL) - bond_coeff @bond:C2_C3 260. 1.526 # ILE(OL) - bond_coeff @bond:C2_CA 317. 1.51 # PHE,TYR - bond_coeff @bond:C2_CC 317. 1.504 # HIS - bond_coeff @bond:C2_CD 317. 1.51 # PHE,TYR - bond_coeff @bond:C2_CH 260. 1.526 # AA,SUG - bond_coeff @bond:C2_F~ 367. 1.38 # wlj - bond_coeff @bond:C2_N2 337. 1.463 # ARG(OL) - bond_coeff @bond:C2_N3 367. 1.471 # LYS(OL) - bond_coeff @bond:C2_NT 382. 1.448 # JACS 112, 8314 (90) - bond_coeff @bond:C2_N~ 337. 1.449 # GLY(OL) - bond_coeff @bond:C2_OH 386. 1.425 # SUG(OL),SER - bond_coeff @bond:C2_OS 320. 1.425 # SUG(OL) - bond_coeff @bond:C2_SH 222. 1.81 # CYS(OL) - bond_coeff @bond:C2_S~ 222. 1.81 # CYX(OL) - bond_coeff @bond:C3_C3 260. 1.526 # Ethane - bond_coeff @bond:C3_CH 260. 1.526 # ALA - bond_coeff @bond:C3_CM 317. 1.51 # THY(use std C-C) - bond_coeff @bond:C3_N2 337. 1.463 # ARG(OL) - bond_coeff @bond:C3_N3 367. 1.471 # - bond_coeff @bond:C3_NT 382. 1.448 # " - bond_coeff @bond:C3_N~ 337. 1.449 # est - bond_coeff @bond:C3_N§ 337. 1.475 # 9 methyl bases - bond_coeff @bond:C3_OH 386. 1.425 # SUG(OL),SER - bond_coeff @bond:C3_OS 320. 1.425 # DMP - bond_coeff @bond:C3_SH 222. 1.81 # CYS(OL) - bond_coeff @bond:C3_S~ 222. 1.81 # MET(OL) - bond_coeff @bond:C7_C2 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C7_C3 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C7_C7 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C7_CH 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C7_CT 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C8_C2 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C8_C3 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C8_C7 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C8_C8 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C8_CH 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C8_CT 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C9_C7 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C9_C8 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C9_C9 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C=_C= 385. 1.460 # wlj 1,3-diene 3/97 - bond_coeff @bond:C=_CT 317. 1.51 # wlj - bond_coeff @bond:C=_CZ 400. 1.426 # wlj 9/06 - bond_coeff @bond:C=_C~ 385. 1.460 # wlj acrolein - bond_coeff @bond:C=_HA 340. 1.08 # wlj - bond_coeff @bond:C=_HC 340. 1.08 # wlj - bond_coeff @bond:C=_N2 481. 1.340 # wlj - bond_coeff @bond:C=_N= 415. 1.428 # wlj azadiene 9/02 - bond_coeff @bond:C=_NC 457. 1.290 # imine - bond_coeff @bond:C=_N~ 481. 1.340 # wlj - bond_coeff @bond:CA_Br 300. 1.87 # wlj - bond_coeff @bond:CA_C! 469. 1.40 # - bond_coeff @bond:CA_C= 427. 1.433 # - bond_coeff @bond:CA_CA 469. 1.40 # TRP,TYR,PHE - bond_coeff @bond:CA_CB 469. 1.404 # ADE - bond_coeff @bond:CA_CC 469. 1.40 # TRP - bond_coeff @bond:CA_CD 469. 1.40 # PHE,TYR - bond_coeff @bond:CA_CJ 427. 1.433 # CYT - bond_coeff @bond:CA_CM 427. 1.433 # - bond_coeff @bond:CA_CN 469. 1.40 # TRP - bond_coeff @bond:CA_CT 317. 1.51 # PHE,TYR - bond_coeff @bond:CA_CW 546. 1.367 # pyrrole - wlj - bond_coeff @bond:CA_CY 317. 1.49 # wlj - bond_coeff @bond:CA_CZ 400. 1.451 # wlj 9/98 - bond_coeff @bond:CA_Cl 300. 1.725 # wlj - bond_coeff @bond:CA_C| 427. 1.433 # - bond_coeff @bond:CA_F~ 420. 1.354 # wlj - bond_coeff @bond:CA_HA 367. 1.080 # PHE, etc. - bond_coeff @bond:CA_I~ 250. 2.08 # wlj - bond_coeff @bond:CA_N2 481. 1.340 # ARG - bond_coeff @bond:CA_N3 400. 1.45 # LYS(OL) - bond_coeff @bond:CA_NA 427. 1.381 # GUA - bond_coeff @bond:CA_NB 414. 1.391 # Added DSM (from CB-NB) - bond_coeff @bond:CA_NC 483. 1.339 # ADE,GUA,CYT - bond_coeff @bond:CA_NO 400. 1.460 # wlj nitro - bond_coeff @bond:CA_NT 481. 1.340 # wlj/rr anilines - bond_coeff @bond:CA_NY 382. 1.385 # jtr - neutral Arg; MLL - bond_coeff @bond:CA_NZ 400. 1.410 # wlj 10/04 isonitrile - bond_coeff @bond:CA_N~ 427. 1.381 # Added DSM (from GUA) - bond_coeff @bond:CA_OH 450. 1.364 # - bond_coeff @bond:CA_OS 450. 1.364 # wlj - bond_coeff @bond:CA_P~ 220. 1.78 # - bond_coeff @bond:CA_SH 250. 1.74 # wlj - bond_coeff @bond:CA_S~ 250. 1.76 # thioanisole copy from CW-S rcr HIVRT - bond_coeff @bond:CB_C! 469. 1.40 # - bond_coeff @bond:CB_CB 520. 1.370 # ADE,GUA - bond_coeff @bond:CB_CD 469. 1.40 # TRP - bond_coeff @bond:CB_CN 447. 1.419 # TRP - bond_coeff @bond:CB_CT 317. 1.51 # Added DSM (from CA-CT) - bond_coeff @bond:CB_CV 520. 1.410 # ADE,GUA - bond_coeff @bond:CB_NA 436. 1.374 # wlj - bond_coeff @bond:CB_NB 414. 1.391 # ADE,GUA,HIS - bond_coeff @bond:CB_NC 461. 1.354 # ADE,GUA - bond_coeff @bond:CB_N§ 436. 1.374 # ADE,GUA - bond_coeff @bond:CB_OS 340. 1.360 # wlj - bond_coeff @bond:CC_CB 520. 1.370 # Added DSM (from CB-CB) - bond_coeff @bond:CC_CF 512. 1.375 # HIS - bond_coeff @bond:CC_CG 518. 1.371 # HIS - bond_coeff @bond:CC_CT 317. 1.504 # HIS - bond_coeff @bond:CC_CV 512. 1.375 # HIS - bond_coeff @bond:CC_CW 518. 1.371 # HIS - bond_coeff @bond:CC_NA 422. 1.385 # HIS - bond_coeff @bond:CC_NB 410. 1.394 # ADE,GUA,HIS - bond_coeff @bond:CD_CC 469. 1.40 # TRP - bond_coeff @bond:CD_CD 469. 1.40 # TRP,TYR,PHE - bond_coeff @bond:CD_CN 469. 1.40 # TRP - bond_coeff @bond:CE_NB 529. 1.304 # ADE,GUA - bond_coeff @bond:CE_N§ 440. 1.371 # ADE,GUA - bond_coeff @bond:CF_CF 268. 1.529 # wlj JPC 105, 4118 (2001) - bond_coeff @bond:CF_F~ 367. 1.332 # wlj JPCA 105, 4118 (2001) - bond_coeff @bond:CF_NB 410. 1.394 # ADE,GUA,HIS - bond_coeff @bond:CG_NA 427. 1.381 # TRP,HIS - bond_coeff @bond:CH_CH 260. 1.526 # SUG(as in CH-C2),ILE - bond_coeff @bond:CH_NT 382. 1.448 # wlj - MM3 based - bond_coeff @bond:CH_N~ 337. 1.449 # AA - bond_coeff @bond:CH_N§ 337. 1.475 # ADE,GUA,CYT,URA - bond_coeff @bond:CH_OH 386. 1.425 # RSUG,THR - bond_coeff @bond:CH_OS 320. 1.425 # SUG - bond_coeff @bond:CI_NC 502. 1.324 # ADE - bond_coeff @bond:CJ_CJ 549. 1.350 # URA,CYT - bond_coeff @bond:CJ_CM 549. 1.350 # THY - bond_coeff @bond:CJ_N§ 448. 1.365 # URA,CYT - bond_coeff @bond:CK_H5 367. 1.08 # - bond_coeff @bond:CK_HA 340. 1.08 # - bond_coeff @bond:CK_NA 440. 1.371 # - bond_coeff @bond:CK_NB 529. 1.304 # - bond_coeff @bond:CK_N§ 440. 1.371 # - bond_coeff @bond:CM_Br 300. 1.90 # wlj - bond_coeff @bond:CM_C= 549. 1.340 # wlj - bond_coeff @bond:CM_CM 549. 1.340 # wlj - bond_coeff @bond:CM_CT 317. 1.51 # wlj - bond_coeff @bond:CM_CY 317. 1.51 # hept, copy from CM-CT rcr HIVRT - bond_coeff @bond:CM_CZ 400. 1.426 # wlj 9/06 - bond_coeff @bond:CM_Cl 300. 1.725 # wlj - bond_coeff @bond:CM_F~ 420. 1.340 # wlj - bond_coeff @bond:CM_H4 367. 1.08 # - bond_coeff @bond:CM_HA 340. 1.08 # wlj - bond_coeff @bond:CM_HC 340. 1.08 # wlj - bond_coeff @bond:CM_I~ 250. 2.08 # wlj - bond_coeff @bond:CM_NA 448. 1.365 # copy from above for CytH+ (jtr 5-14-91) - bond_coeff @bond:CM_NC 483. 1.339 # ADE,GUA,CYT - bond_coeff @bond:CM_N~ 427. 1.381 # wlj - bond_coeff @bond:CM_N§ 448. 1.365 # - bond_coeff @bond:CM_OH 450. 1.370 # wlj - bond_coeff @bond:CM_OS 450. 1.370 # wlj - bond_coeff @bond:CM_S~ 250. 1.76 # hept, copy from CW-S rcr HIVRT - bond_coeff @bond:CN_NA 428. 1.38 # TRP - bond_coeff @bond:CO_C2 260. 1.526 # " - bond_coeff @bond:CO_C3 260. 1.526 # " - bond_coeff @bond:CO_N§ 337. 1.475 # jtr (12/7/01) - bond_coeff @bond:CO_OS 320. 1.38 # Acetal - wlj 2/93 - bond_coeff @bond:CP_C! 385. 1.46 # MKD New Thiophene -MP2(full)/6-311G(d,p) - bond_coeff @bond:CP_CS 546. 1.38 # MKD New Thiophene -MP2(full)/6-311G(d,p) - bond_coeff @bond:CP_CT 278. 1.496 # JT-R 2014/04 2-alkyl thiophenes, MP2/aug-cc-pVTZ - bond_coeff @bond:CP_HA 367. 1.08 # MKD New Thiophene -MP2(full)/6-311G(d,p) - bond_coeff @bond:CP_NA 477. 1.343 # HIS - bond_coeff @bond:CP_NB 488. 1.335 # HIS(MOD) - bond_coeff @bond:CP_NT 481. 1.380 # JT-R 2014/04 2-amino thiophenes - bond_coeff @bond:CP_OH 278. 1.366 # JT-R 2014/04 2-alkyl thiophenes, MP2/aug-cc-pVTZ - bond_coeff @bond:CP_OS 340. 1.356 # JT-R 2014/04 thiophene ethers - bond_coeff @bond:CP_SA__1 250. 1.74 # wlj - bond_coeff @bond:CP_SA__2 250. 1.71 # MKD New Thiophene -MP2(full)/6-311G(d,p), JT-R 2014/04 change "S " to SA - bond_coeff @bond:CP_SH 220. 1.763 # JT-R 2014/04 thiophene thiol - bond_coeff @bond:CP_S~ 250. 1.74 # wlj - bond_coeff @bond:CQ_H5 367. 1.08 # - bond_coeff @bond:CQ_HA 367. 1.08 # - bond_coeff @bond:CQ_N2 481. 1.340 # wlj - bond_coeff @bond:CQ_NC 502. 1.324 # - bond_coeff @bond:CQ_N~ 427. 1.381 # wlj - bond_coeff @bond:CR_Br 300. 1.87 # wlj - bond_coeff @bond:CR_CS 520. 1.370 # wlj - bond_coeff @bond:CR_Cl 300. 1.725 # wlj - bond_coeff @bond:CR_F~ 420. 1.354 # wlj - bond_coeff @bond:CR_H5 367. 1.08 # - bond_coeff @bond:CR_HA 367. 1.08 # - bond_coeff @bond:CR_I~ 250. 2.08 # wlj - bond_coeff @bond:CR_N2 481. 1.340 # wlj - bond_coeff @bond:CR_NA 477. 1.343 # HIS - bond_coeff @bond:CR_NB 488. 1.335 # HIS(MOD) - bond_coeff @bond:CR_NC 461. 1.354 # wlj - bond_coeff @bond:CR_NS 477. 1.343 # HIS - bond_coeff @bond:CR_NX 477. 1.343 # HIS - bond_coeff @bond:CR_SA 250. 1.76 # wlj - bond_coeff @bond:CR_S~ 250. 1.76 # wlj - bond_coeff @bond:CS_Br 300. 1.87 # wlj - bond_coeff @bond:CS_CB 469. 1.424 # " - bond_coeff @bond:CS_CS 469. 1.424 # " - bond_coeff @bond:CS_CT 317. 1.495 # wlj - bond_coeff @bond:CS_CW 546. 1.367 # wlj/nm - bond_coeff @bond:CS_Cl 300. 1.725 # wlj - bond_coeff @bond:CS_F~ 420. 1.354 # wlj - bond_coeff @bond:CS_HA 367. 1.080 # " - bond_coeff @bond:CS_I~ 250. 2.08 # wlj - bond_coeff @bond:CS_NZ 400. 1.29 # wlj 07/11 diazo - bond_coeff @bond:CT_Br 245. 1.945 # wlj - bond_coeff @bond:CT_C+ 532.8 1.460 # wlj - JACS 94, 4632 (1972) - bond_coeff @bond:CT_C2 260. 1.526 # Added DSM (from C2-CH) - bond_coeff @bond:CT_C3 260. 1.526 # Added DSM (from C3-CH) - bond_coeff @bond:CT_CO 268. 1.5290 # =CT-CT - wd 3/95 - bond_coeff @bond:CT_CT 268. 1.529 # CHARMM 22 parameter file - bond_coeff @bond:CT_CU 317. 1.49 # MKD MP2(full)/6-311G(d,p) - 3-methyl-isoxazole - bond_coeff @bond:CT_CZ 390. 1.470 # wlj 9/98 do 11/98 - bond_coeff @bond:CT_Cl 245. 1.781 # wlj - from MM2 (Tet 31, 1971 (75)) - bond_coeff @bond:CT_F~ 367. 1.36 # wlj compromise JPCA 7202 (2006) - bond_coeff @bond:CT_HC 340. 1.09 # CHARMM 22 parameter file - bond_coeff @bond:CT_I~ 200. 2.19 # wlj see JPOC 7, 420 (1994) - bond_coeff @bond:CT_N2 337. 1.463 # ARG(OL) - bond_coeff @bond:CT_N3 367. 1.471 # LYS(OL) - bond_coeff @bond:CT_NA 337. 1.475 # copy from above for CytH+ (jtr 5-14-91) - bond_coeff @bond:CT_NC 337. 1.449 # wlj azide - bond_coeff @bond:CT_NE 337. 1.475 # - bond_coeff @bond:CT_NM 337. 1.449 # - bond_coeff @bond:CT_NO 375. 1.490 # wlj nitro - bond_coeff @bond:CT_NT 382. 1.448 # " - bond_coeff @bond:CT_NY 382. 1.448 # jtr - neutral Arg; MLL - bond_coeff @bond:CT_NZ 390. 1.430 # wlj 10/04 isonitrile - bond_coeff @bond:CT_N^ 337. 1.449 # wlj - bond_coeff @bond:CT_N~ 337. 1.449 # - bond_coeff @bond:CT_N§ 337. 1.475 # - bond_coeff @bond:CT_OH 320. 1.41 # - bond_coeff @bond:CT_OS 320. 1.41 # - bond_coeff @bond:CT_P+ 212. 1.820 # wlj 9/97 - bond_coeff @bond:CT_P~ 212. 1.843 # wlj 11/95 MM3 based JACS 114, 8536 (92) - bond_coeff @bond:CT_SH 222. 1.81 # CYS(OL) - bond_coeff @bond:CT_S~ 222. 1.81 # CYX(OL) - bond_coeff @bond:CU_Br 300. 1.87 # wlj - bond_coeff @bond:CU_CA 469. 1.421 # " - bond_coeff @bond:CU_CS 469. 1.424 # wlj - bond_coeff @bond:CU_CW 520. 1.370 # wlj - bond_coeff @bond:CU_CZ 400. 1.451 # wlj 6/08 - bond_coeff @bond:CU_Cl 300. 1.725 # wlj - bond_coeff @bond:CU_F~ 420. 1.354 # wlj - bond_coeff @bond:CU_HA 367. 1.080 # " - bond_coeff @bond:CU_I~ 250. 2.08 # wlj - bond_coeff @bond:CU_NB 410. 1.320 # " - bond_coeff @bond:CU_N~ 427. 1.381 # wlj - bond_coeff @bond:CV_Br 300. 1.87 # wlj - bond_coeff @bond:CV_CT 317. 1.504 # jtr: HIE CB-CG - bond_coeff @bond:CV_CW 520. 1.370 # wlj imidazole - bond_coeff @bond:CV_Cl 300. 1.725 # wlj - bond_coeff @bond:CV_F~ 420. 1.354 # wlj - bond_coeff @bond:CV_H4 367. 1.08 # - bond_coeff @bond:CV_HA 367. 1.08 # - bond_coeff @bond:CV_I~ 250. 2.08 # wlj - bond_coeff @bond:CV_NB 410. 1.394 # ADE,GUA,HIS - bond_coeff @bond:CW_Br 300. 1.87 # wlj - bond_coeff @bond:CW_C=__1 481. 1.454 # JT-R 2014/04 2-vinyl furans - bond_coeff @bond:CW_C=__2 549. 1.365 # - bond_coeff @bond:CW_CM 481. 1.454 # JT-R 2014/04 2-vinyl furans - bond_coeff @bond:CW_CT 278. 1.488 # jpt changed from 317. 1.504 jtr: HID CB-CG - bond_coeff @bond:CW_CW 512. 1.375 # - bond_coeff @bond:CW_CY 317. 1.465 # wlj, JT-R 2014/04 copy for cyclopropyl-heterocycle - bond_coeff @bond:CW_Cl 300. 1.725 # wlj - bond_coeff @bond:CW_F~ 420. 1.354 # wlj - bond_coeff @bond:CW_H4 367. 1.08 # - bond_coeff @bond:CW_HA 367. 1.08 # pyrrole - wlj - bond_coeff @bond:CW_I~ 250. 2.08 # wlj - bond_coeff @bond:CW_NA 427. 1.381 # TRP,HIS - bond_coeff @bond:CW_NB 410. 1.394 # - bond_coeff @bond:CW_NT 481. 1.385 # JT-R 2014/04 2-amino pyrroles, furans - bond_coeff @bond:CW_N~ 427. 1.381 # wlj - bond_coeff @bond:CW_OA 340. 1.36 # JT-R 2014/04 Furan - wlj 4/97 - bond_coeff @bond:CW_OS 340. 1.36 # Furan - wlj 4/97 - bond_coeff @bond:CW_SA 250. 1.74 # wlj - bond_coeff @bond:CW_S~ 250. 1.74 # wlj - bond_coeff @bond:CX_CT 317. 1.504 # jtr: HIP CB-CG - bond_coeff @bond:CX_CX 520. 1.370 # copy from CV-CW for HIP - bond_coeff @bond:CX_HA 367. 1.08 # jtr - HIP - bond_coeff @bond:CX_NA 427. 1.381 # jtr - HIP - bond_coeff @bond:CY_CP 280. 1.473 # JT-R 2014/04 cyclopropyl thiophene - bond_coeff @bond:CY_CT 280. 1.510 # " - bond_coeff @bond:CY_CY 260. 1.520 # cyclopropanes, cyclobutanes - wlj - bond_coeff @bond:CY_CZ 400. 1.436 # wlj 6/23 - bond_coeff @bond:CY_HC 340. 1.088 # " - bond_coeff @bond:CY_NT 382. 1.448 # nev, copy from CT-NT rcr HIVRT - bond_coeff @bond:CY_N^ 337. 1.449 # wlj - bond_coeff @bond:CY_N~ 337. 1.449 # wlj - bond_coeff @bond:CY_O^ 260. 1.445 # oxetane MP2/6-311G(d,p) wlj 10/20 - bond_coeff @bond:CY_S~ 222. 1.81 # wlj - bond_coeff @bond:CZ_Br 330. 1.784 # wlj - bond_coeff @bond:CZ_CZ 1150. 1.210 # do 11/98 - JPOC, 9, 191 (1996) - bond_coeff @bond:CZ_Cl 330. 1.637 # wlj - bond_coeff @bond:CZ_F~ 450. 1.279 # wlj - bond_coeff @bond:CZ_NZ 650. 1.157 # wlj 9/98 - bond_coeff @bond:CZ_S~ 300. 1.685 # wlj 9/06 - bond_coeff @bond:C^_CY 317. 1.522 # wlj - bond_coeff @bond:C^_N^ 490. 1.335 # wlj - bond_coeff @bond:C^_O~ 570. 1.229 # wlj - bond_coeff @bond:C|_C! 549. 1.365 # wlj 4/13 - bond_coeff @bond:C|_C= 385. 1.460 # wlj 1,3-triene 6/08 - bond_coeff @bond:C|_CT 317. 1.51 # wlj - bond_coeff @bond:C|_CZ 400. 1.444 # wlj - bond_coeff @bond:C|_C| 549. 1.345 # wlj - bond_coeff @bond:C|_HA 340. 1.08 # wlj - bond_coeff @bond:C|_HC 340. 1.08 # wlj - bond_coeff @bond:C|_NC 457. 1.290 # imine - bond_coeff @bond:C~_Br 300. 1.98 # - bond_coeff @bond:C~_C2 317. 1.522 # GLY,ASP,GLU - bond_coeff @bond:C~_C3 317. 1.522 # END - bond_coeff @bond:C~_CA 400. 1.490 # wlj 8/97 - bond_coeff @bond:C~_CB 447. 1.419 # GUA - bond_coeff @bond:C~_CD 469. 1.40 # TYR - bond_coeff @bond:C~_CH 317. 1.522 # AA - bond_coeff @bond:C~_CJ 410. 1.444 # URA - bond_coeff @bond:C~_CM 410. 1.444 # THY - bond_coeff @bond:C~_CT 317. 1.522 # - bond_coeff @bond:C~_CV 400. 1.490 # wlj 6/14 - bond_coeff @bond:C~_CW 400. 1.490 # bhap, copy from C -CA rcr HIVRT - bond_coeff @bond:C~_CZ 400. 1.444 # wlj 9/06 - bond_coeff @bond:C~_Cl 300. 1.79 # wlj - bond_coeff @bond:C~_C~ 350. 1.510 # wlj oxalic acid, etc. - bond_coeff @bond:C~_F~ 420. 1.357 # wlj - bond_coeff @bond:C~_N= 457. 1.290 # imine - bond_coeff @bond:C~_NA 418. 1.388 # URAGUA - bond_coeff @bond:C~_NC 457. 1.358 # CYT - bond_coeff @bond:C~_NM 490. 1.335 # AA - bond_coeff @bond:C~_NT 317. 1.522 # nev, copy from C -CT rcr HIVRT - bond_coeff @bond:C~_NZ 400. 1.29 # wlj 07/11 diazo - bond_coeff @bond:C~_N~ 490. 1.335 # AA - bond_coeff @bond:C~_N§ 424. 1.383 # CYT,URA - bond_coeff @bond:C~_O2 656. 1.25 # GLU,ASP - bond_coeff @bond:C~_OH 450. 1.364 # TYR - bond_coeff @bond:C~_OS 214. 1.327 # J.Comp.Chem.1990,11,1181 SKF8 - bond_coeff @bond:C~_O~ 570. 1.229 # URAGUA,CYT,AA - bond_coeff @bond:C~_S= 400. 1.640 # wlj thioamide, etc. - bond_coeff @bond:C°_CM 700. 1.305 # wlj 9/06 allene - bond_coeff @bond:C°_O~ 700. 1.168 # wlj 9/06 ketene and CO2 - bond_coeff @bond:D3_D3 340. 0.30 # JZV - bond_coeff @bond:DM_Br 300. 0.30 # wlj - bond_coeff @bond:DM_CA 367. 0.30 # wlj - bond_coeff @bond:DM_CM 340. 0.30 # wlj - bond_coeff @bond:DM_CT 340. 0.30 # wlj - bond_coeff @bond:DM_CZ 340. 0.30 # wlj - bond_coeff @bond:DM_Cl 300. 0.30 # wlj - bond_coeff @bond:DM_D3 340. 0.30 # JZV - bond_coeff @bond:DM_DM 340. 0.30 # wlj - bond_coeff @bond:DM_F~ 300. 0.30 # wlj - bond_coeff @bond:DM_HA 340. 0.30 # wlj - bond_coeff @bond:DM_HC 340. 0.30 # wlj - bond_coeff @bond:DM_HO 340. 0.10 # wlj - bond_coeff @bond:DM_HS 340. 0.10 # wlj - bond_coeff @bond:DM_H~ 340. 0.10 # wlj - bond_coeff @bond:DM_I~ 300. 0.30 # wlj - bond_coeff @bond:DM_N3 340. 0.30 # wlj - bond_coeff @bond:DM_NB 367. 0.30 # wlj - bond_coeff @bond:DM_NC 367. 0.30 # wlj - bond_coeff @bond:DM_NT 340. 0.30 # wlj - bond_coeff @bond:DM_N~ 367. 0.30 # wlj - bond_coeff @bond:DM_OH 340. 0.30 # wlj - bond_coeff @bond:DM_ON 340. 0.10 # wlj - bond_coeff @bond:DM_OS 340. 0.30 # wlj - bond_coeff @bond:DM_OY 340. 0.30 # wlj - bond_coeff @bond:DM_O~ 553. 0.30 # wlj - bond_coeff @bond:DM_SZ 340. 0.50 # wlj - bond_coeff @bond:DM_S~ 340. 0.50 # wlj - bond_coeff @bond:H2_N2 434. 1.01 # ADE,GUA,CYT,GLN,ASN,ARG - bond_coeff @bond:H2_N~ 434. 1.01 # AA - bond_coeff @bond:H3_N2 434. 1.01 # ADE,GUA,CYT,GLN,ASN,ARG - bond_coeff @bond:H3_N3 434. 1.01 # LYS(OL) - bond_coeff @bond:HC_CO 340. 1.09 # =CT-HC - wd 3/95 - bond_coeff @bond:HC_CZ 420. 1.080 # do 01/99 - JPOC, 9, 191 (1996) - bond_coeff @bond:HC_C~ 340. 1.09 # wlj 7/96 - bond_coeff @bond:HC_HC 0. 1.75 # wlj for FEP - bond_coeff @bond:HO_OH 553. 0.945 # SUG(OL) wlj mod 0.96 -> 0.945 - bond_coeff @bond:HO_OS 553. 0.945 # SUG(OL) 6/6/94 - bond_coeff @bond:HS_SH 274. 1.336 # CYS(OL) - bond_coeff @bond:H~_N2 434. 1.01 # URA,GUA,HIS - bond_coeff @bond:H~_N3 434. 1.01 # - bond_coeff @bond:H~_NA 434. 1.01 # URA,GUA,HIS - bond_coeff @bond:H~_NT 434. 1.01 # - bond_coeff @bond:H~_N~ 434. 1.01 # AA - bond_coeff @bond:H~_N§ 434. 1.01 # - bond_coeff @bond:NA_NB 400. 1.349 # " - bond_coeff @bond:NB_NB 400. 1.280 # " could be N-N or N=N - bond_coeff @bond:NB_SA 250. 1.73 # wlj - bond_coeff @bond:NB_S~ 250. 1.73 # wlj - bond_coeff @bond:NC_H~ 434. 1.01 # jtr - neutral Arg; MLL - bond_coeff @bond:NC_NC 500. 1.320 # wlj pyridazine - bond_coeff @bond:NC_NZ 550. 1.24 # wlj azide - bond_coeff @bond:NC_ON 550. 1.210 # wlj nitroso - bond_coeff @bond:NE_C~ 418. 1.388 # MKD NE is synonym for NA in 5-membered rings such as hydantoin - bond_coeff @bond:NE_H~ 434. 1.01 # - bond_coeff @bond:NO_ON 550. 1.225 # wlj nitro - bond_coeff @bond:NS_CT 337. 1.475 # MKD synonym for CT-NA - bond_coeff @bond:NS_CW 427. 1.381 # MKD synonym for CW-NA - bond_coeff @bond:NT_NT 350. 1.430 # wlj revised 1/14 - bond_coeff @bond:NT_OH 320. 1.45 # wlj - bond_coeff @bond:NT_OS 320. 1.45 # wlj - bond_coeff @bond:NX_C! 385. 1.44 # MKD synonym for NA-C! - bond_coeff @bond:NX_CW 427. 1.38 # MKD synonym for NA-CW - bond_coeff @bond:NX_NB 400. 1.35 # MKD synonym for NA-NB - bond_coeff @bond:NY_H~ 434. 1.01 # jtr - neutral Arg; MLL - bond_coeff @bond:NZ_NZ 550. 1.13 # wlj azide & diazo - bond_coeff @bond:N~_OH 400. 1.38 # wlj - bond_coeff @bond:N~_ON 500. 1.270 # wlj pyridine N-oxide - bond_coeff @bond:N~_OS 320. 1.45 # wlj - bond_coeff @bond:N~_S~ 250. 1.73 # wlj - bond_coeff @bond:O2_P~ 525. 1.48 # SUG(OL) - bond_coeff @bond:OA_CR 462. 1.357 # " - bond_coeff @bond:OA_NB 462. 1.399 # " - bond_coeff @bond:OH_CO 320. 1.38 # =CO-OS - wd 3/96 - bond_coeff @bond:OH_P~ 230. 1.61 # SUG(OL) - bond_coeff @bond:OS_CR 462. 1.357 # " - bond_coeff @bond:OS_Cl 200. 1.69 # wlj - bond_coeff @bond:OS_NB 462. 1.399 # " - bond_coeff @bond:OS_OH 250. 1.47 # wlj - bond_coeff @bond:OS_OS 250. 1.47 # wlj - bond_coeff @bond:OS_P~ 230. 1.61 # SUG(OL) - bond_coeff @bond:O~_P~ 525. 1.48 # - bond_coeff @bond:SY_C3 222. 1.81 # - bond_coeff @bond:SY_C8 222. 1.76 # - bond_coeff @bond:SY_CA 340. 1.77 # - bond_coeff @bond:SY_CM 340. 1.79 # - bond_coeff @bond:SY_CT 340. 1.77 # - bond_coeff @bond:SY_F~ 450. 1.60 # - bond_coeff @bond:SY_NT 340. 1.77 # nev, copy from SY-CT rcr HIVRT - bond_coeff @bond:SY_N~ 434. 1.67 # - bond_coeff @bond:SY_OH 450. 1.67 # - bond_coeff @bond:SY_OS 450. 1.67 # - bond_coeff @bond:SY_OY 700. 1.44 # - bond_coeff @bond:SZ_CT 340. 1.79 # - bond_coeff @bond:SZ_OY 700. 1.53 # - bond_coeff @bond:Si_Br 151. 2.19 # wlj - bond_coeff @bond:Si_CA 280. 1.87 # wlj from MP2 - bond_coeff @bond:Si_CT 240. 1.87 # wlj fit to expt - bond_coeff @bond:Si_Cl 223. 2.02 # wlj - bond_coeff @bond:Si_F~ 461. 1.57 # wlj - bond_coeff @bond:Si_H~ 197. 1.485 # wlj fit to expt - bond_coeff @bond:Si_I~ 108. 2.44 # wlj - bond_coeff @bond:Si_NT 266. 1.74 # wlj - bond_coeff @bond:Si_OH 374. 1.66 # wlj - bond_coeff @bond:Si_OS 374. 1.66 # wlj - bond_coeff @bond:Si_P~ 108. 2.25 # wlj - bond_coeff @bond:Si_Si 125. 2.33 # wlj fit to expt - bond_coeff @bond:Si_S~ 144. 2.15 # wlj - bond_coeff @bond:S~_S~ 166. 2.038 # CYX(OL) SCHERAGA - bond_coeff @bond:U~_OU 500. 1.80 # J Phys Chem 97, 5685 (1993) - bond_coeff @bond:XB_Br 600. 1.60 # wlj for halogen bonding - bond_coeff @bond:XC_Cl 600. 1.60 # wlj - bond_coeff @bond:XI_I~ 600. 1.80 # wlj Sept 2011 - bond_coeff @bond:Zn_N~ 40. 2.05 # Merz, JACS 113, 8262 (1991) - bond_coeff @bond:Zn_OH 94. 1.80 # " - bond_coeff @bond:tipO_tipH 450.00 0.9572 # TIP3/4/5P/F O-H - bond_coeff @bond:spcO_spcH 450.00 1.000 # SPC-SPC/E O-H - bond_coeff @bond:opcO_opcH 450.00 0.8724 # OPC O-H - } # (end of bond_coeffs) - - write_once("Data Bonds By Type") { - @bond:C£_C2 @atom:*_bC**_a*_d*_i* @atom:*_bC2*_a*_d*_i* - @bond:C£_CB @atom:*_bC**_a*_d*_i* @atom:*_bCB*_a*_d*_i* - @bond:C£_CC @atom:*_bC**_a*_d*_i* @atom:*_bCC*_a*_d*_i* - @bond:C£_CG @atom:*_bC**_a*_d*_i* @atom:*_bCG*_a*_d*_i* - @bond:C£_CT @atom:*_bC**_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:C£_CW @atom:*_bC**_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:C£_HC @atom:*_bC**_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:B~_OS @atom:*_bB~*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:C!_C! @atom:*_bC!*_a*_d*_i* @atom:*_bC!*_a*_d*_i* - @bond:C!_C= @atom:*_bC!*_a*_d*_i* @atom:*_bC=*_a*_d*_i* - @bond:C!_CM @atom:*_bC!*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:C!_CR @atom:*_bC!*_a*_d*_i* @atom:*_bCR*_a*_d*_i* - @bond:C!_CS @atom:*_bC!*_a*_d*_i* @atom:*_bCS*_a*_d*_i* - @bond:C!_CU @atom:*_bC!*_a*_d*_i* @atom:*_bCU*_a*_d*_i* - @bond:C!_CV @atom:*_bC!*_a*_d*_i* @atom:*_bCV*_a*_d*_i* - @bond:C!_CW @atom:*_bC!*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:C!_C~ @atom:*_bC!*_a*_d*_i* @atom:*_bC~*_a*_d*_i* - @bond:C!_NA @atom:*_bC!*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:C!_NC @atom:*_bC!*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:C!_NE @atom:*_bC!*_a*_d*_i* @atom:*_bNE*_a*_d*_i* - @bond:C+_HC @atom:*_bC+*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:C2_C2 @atom:*_bC2*_a*_d*_i* @atom:*_bC2*_a*_d*_i* - @bond:C2_C3 @atom:*_bC2*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:C2_CA @atom:*_bC2*_a*_d*_i* @atom:*_bCA*_a*_d*_i* - @bond:C2_CC @atom:*_bC2*_a*_d*_i* @atom:*_bCC*_a*_d*_i* - @bond:C2_CD @atom:*_bC2*_a*_d*_i* @atom:*_bCD*_a*_d*_i* - @bond:C2_CH @atom:*_bC2*_a*_d*_i* @atom:*_bCH*_a*_d*_i* - @bond:C2_F~ @atom:*_bC2*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:C2_N2 @atom:*_bC2*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:C2_N3 @atom:*_bC2*_a*_d*_i* @atom:*_bN3*_a*_d*_i* - @bond:C2_NT @atom:*_bC2*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:C2_N~ @atom:*_bC2*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:C2_OH @atom:*_bC2*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:C2_OS @atom:*_bC2*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:C2_SH @atom:*_bC2*_a*_d*_i* @atom:*_bSH*_a*_d*_i* - @bond:C2_S~ @atom:*_bC2*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:C3_C3 @atom:*_bC3*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:C3_CH @atom:*_bC3*_a*_d*_i* @atom:*_bCH*_a*_d*_i* - @bond:C3_CM @atom:*_bC3*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:C3_N2 @atom:*_bC3*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:C3_N3 @atom:*_bC3*_a*_d*_i* @atom:*_bN3*_a*_d*_i* - @bond:C3_NT @atom:*_bC3*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:C3_N~ @atom:*_bC3*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:C3_N§ @atom:*_bC3*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:C3_OH @atom:*_bC3*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:C3_OS @atom:*_bC3*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:C3_SH @atom:*_bC3*_a*_d*_i* @atom:*_bSH*_a*_d*_i* - @bond:C3_S~ @atom:*_bC3*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:C7_C2 @atom:*_bC7*_a*_d*_i* @atom:*_bC2*_a*_d*_i* - @bond:C7_C3 @atom:*_bC7*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:C7_C7 @atom:*_bC7*_a*_d*_i* @atom:*_bC7*_a*_d*_i* - @bond:C7_CH @atom:*_bC7*_a*_d*_i* @atom:*_bCH*_a*_d*_i* - @bond:C7_CT @atom:*_bC7*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:C8_C2 @atom:*_bC8*_a*_d*_i* @atom:*_bC2*_a*_d*_i* - @bond:C8_C3 @atom:*_bC8*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:C8_C7 @atom:*_bC8*_a*_d*_i* @atom:*_bC7*_a*_d*_i* - @bond:C8_C8 @atom:*_bC8*_a*_d*_i* @atom:*_bC8*_a*_d*_i* - @bond:C8_CH @atom:*_bC8*_a*_d*_i* @atom:*_bCH*_a*_d*_i* - @bond:C8_CT @atom:*_bC8*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:C9_C7 @atom:*_bC9*_a*_d*_i* @atom:*_bC7*_a*_d*_i* - @bond:C9_C8 @atom:*_bC9*_a*_d*_i* @atom:*_bC8*_a*_d*_i* - @bond:C9_C9 @atom:*_bC9*_a*_d*_i* @atom:*_bC9*_a*_d*_i* - @bond:C=_C= @atom:*_bC=*_a*_d*_i* @atom:*_bC=*_a*_d*_i* - @bond:C=_CT @atom:*_bC=*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:C=_CZ @atom:*_bC=*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:C=_C~ @atom:*_bC=*_a*_d*_i* @atom:*_bC~*_a*_d*_i* - @bond:C=_HA @atom:*_bC=*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:C=_HC @atom:*_bC=*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:C=_N2 @atom:*_bC=*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:C=_N= @atom:*_bC=*_a*_d*_i* @atom:*_bN=*_a*_d*_i* - @bond:C=_NC @atom:*_bC=*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:C=_N~ @atom:*_bC=*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CA_Br @atom:*_bCA*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CA_C! @atom:*_bCA*_a*_d*_i* @atom:*_bC!*_a*_d*_i* - @bond:CA_C= @atom:*_bCA*_a*_d*_i* @atom:*_bC=*_a*_d*_i* - @bond:CA_CA @atom:*_bCA*_a*_d*_i* @atom:*_bCA*_a*_d*_i* - @bond:CA_CB @atom:*_bCA*_a*_d*_i* @atom:*_bCB*_a*_d*_i* - @bond:CA_CC @atom:*_bCA*_a*_d*_i* @atom:*_bCC*_a*_d*_i* - @bond:CA_CD @atom:*_bCA*_a*_d*_i* @atom:*_bCD*_a*_d*_i* - @bond:CA_CJ @atom:*_bCA*_a*_d*_i* @atom:*_bCJ*_a*_d*_i* - @bond:CA_CM @atom:*_bCA*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:CA_CN @atom:*_bCA*_a*_d*_i* @atom:*_bCN*_a*_d*_i* - @bond:CA_CT @atom:*_bCA*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CA_CW @atom:*_bCA*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:CA_CY @atom:*_bCA*_a*_d*_i* @atom:*_bCY*_a*_d*_i* - @bond:CA_CZ @atom:*_bCA*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:CA_Cl @atom:*_bCA*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CA_C| @atom:*_bCA*_a*_d*_i* @atom:*_bC|*_a*_d*_i* - @bond:CA_F~ @atom:*_bCA*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CA_HA @atom:*_bCA*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CA_I~ @atom:*_bCA*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CA_N2 @atom:*_bCA*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:CA_N3 @atom:*_bCA*_a*_d*_i* @atom:*_bN3*_a*_d*_i* - @bond:CA_NA @atom:*_bCA*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CA_NB @atom:*_bCA*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CA_NC @atom:*_bCA*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:CA_NO @atom:*_bCA*_a*_d*_i* @atom:*_bNO*_a*_d*_i* - @bond:CA_NT @atom:*_bCA*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:CA_NY @atom:*_bCA*_a*_d*_i* @atom:*_bNY*_a*_d*_i* - @bond:CA_NZ @atom:*_bCA*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* - @bond:CA_N~ @atom:*_bCA*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CA_OH @atom:*_bCA*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:CA_OS @atom:*_bCA*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CA_P~ @atom:*_bCA*_a*_d*_i* @atom:*_bP~*_a*_d*_i* - @bond:CA_SH @atom:*_bCA*_a*_d*_i* @atom:*_bSH*_a*_d*_i* - @bond:CA_S~ @atom:*_bCA*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:CB_C! @atom:*_bCB*_a*_d*_i* @atom:*_bC!*_a*_d*_i* - @bond:CB_CB @atom:*_bCB*_a*_d*_i* @atom:*_bCB*_a*_d*_i* - @bond:CB_CD @atom:*_bCB*_a*_d*_i* @atom:*_bCD*_a*_d*_i* - @bond:CB_CN @atom:*_bCB*_a*_d*_i* @atom:*_bCN*_a*_d*_i* - @bond:CB_CT @atom:*_bCB*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CB_CV @atom:*_bCB*_a*_d*_i* @atom:*_bCV*_a*_d*_i* - @bond:CB_NA @atom:*_bCB*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CB_NB @atom:*_bCB*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CB_NC @atom:*_bCB*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:CB_N§ @atom:*_bCB*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CB_OS @atom:*_bCB*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CC_CB @atom:*_bCC*_a*_d*_i* @atom:*_bCB*_a*_d*_i* - @bond:CC_CF @atom:*_bCC*_a*_d*_i* @atom:*_bCF*_a*_d*_i* - @bond:CC_CG @atom:*_bCC*_a*_d*_i* @atom:*_bCG*_a*_d*_i* - @bond:CC_CT @atom:*_bCC*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CC_CV @atom:*_bCC*_a*_d*_i* @atom:*_bCV*_a*_d*_i* - @bond:CC_CW @atom:*_bCC*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:CC_NA @atom:*_bCC*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CC_NB @atom:*_bCC*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CD_CC @atom:*_bCD*_a*_d*_i* @atom:*_bCC*_a*_d*_i* - @bond:CD_CD @atom:*_bCD*_a*_d*_i* @atom:*_bCD*_a*_d*_i* - @bond:CD_CN @atom:*_bCD*_a*_d*_i* @atom:*_bCN*_a*_d*_i* - @bond:CE_NB @atom:*_bCE*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CE_N§ @atom:*_bCE*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CF_CF @atom:*_bCF*_a*_d*_i* @atom:*_bCF*_a*_d*_i* - @bond:CF_F~ @atom:*_bCF*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CF_NB @atom:*_bCF*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CG_NA @atom:*_bCG*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CH_CH @atom:*_bCH*_a*_d*_i* @atom:*_bCH*_a*_d*_i* - @bond:CH_NT @atom:*_bCH*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:CH_N~ @atom:*_bCH*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CH_N§ @atom:*_bCH*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CH_OH @atom:*_bCH*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:CH_OS @atom:*_bCH*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CI_NC @atom:*_bCI*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:CJ_CJ @atom:*_bCJ*_a*_d*_i* @atom:*_bCJ*_a*_d*_i* - @bond:CJ_CM @atom:*_bCJ*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:CJ_N§ @atom:*_bCJ*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CK_H5 @atom:*_bCK*_a*_d*_i* @atom:*_bH5*_a*_d*_i* - @bond:CK_HA @atom:*_bCK*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CK_NA @atom:*_bCK*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CK_NB @atom:*_bCK*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CK_N§ @atom:*_bCK*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CM_Br @atom:*_bCM*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CM_C= @atom:*_bCM*_a*_d*_i* @atom:*_bC=*_a*_d*_i* - @bond:CM_CM @atom:*_bCM*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:CM_CT @atom:*_bCM*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CM_CY @atom:*_bCM*_a*_d*_i* @atom:*_bCY*_a*_d*_i* - @bond:CM_CZ @atom:*_bCM*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:CM_Cl @atom:*_bCM*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CM_F~ @atom:*_bCM*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CM_H4 @atom:*_bCM*_a*_d*_i* @atom:*_bH4*_a*_d*_i* - @bond:CM_HA @atom:*_bCM*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CM_HC @atom:*_bCM*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:CM_I~ @atom:*_bCM*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CM_NA @atom:*_bCM*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CM_NC @atom:*_bCM*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:CM_N~ @atom:*_bCM*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CM_N§ @atom:*_bCM*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CM_OH @atom:*_bCM*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:CM_OS @atom:*_bCM*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CM_S~ @atom:*_bCM*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:CN_NA @atom:*_bCN*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CO_C2 @atom:*_bCO*_a*_d*_i* @atom:*_bC2*_a*_d*_i* - @bond:CO_C3 @atom:*_bCO*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:CO_N§ @atom:*_bCO*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CO_OS @atom:*_bCO*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CP_C! @atom:*_bCP*_a*_d*_i* @atom:*_bC!*_a*_d*_i* - @bond:CP_CS @atom:*_bCP*_a*_d*_i* @atom:*_bCS*_a*_d*_i* - @bond:CP_CT @atom:*_bCP*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CP_HA @atom:*_bCP*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CP_NA @atom:*_bCP*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CP_NB @atom:*_bCP*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CP_NT @atom:*_bCP*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:CP_OH @atom:*_bCP*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:CP_OS @atom:*_bCP*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CP_SA__1 @atom:*_bCP*_a*_d*_i* @atom:*_bSA*_a*_d*_i* - @bond:CP_SA__2 @atom:*_bCP*_a*_d*_i* @atom:*_bSA*_a*_d*_i* - @bond:CP_SH @atom:*_bCP*_a*_d*_i* @atom:*_bSH*_a*_d*_i* - @bond:CP_S~ @atom:*_bCP*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:CQ_H5 @atom:*_bCQ*_a*_d*_i* @atom:*_bH5*_a*_d*_i* - @bond:CQ_HA @atom:*_bCQ*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CQ_N2 @atom:*_bCQ*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:CQ_NC @atom:*_bCQ*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:CQ_N~ @atom:*_bCQ*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CR_Br @atom:*_bCR*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CR_CS @atom:*_bCR*_a*_d*_i* @atom:*_bCS*_a*_d*_i* - @bond:CR_Cl @atom:*_bCR*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CR_F~ @atom:*_bCR*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CR_H5 @atom:*_bCR*_a*_d*_i* @atom:*_bH5*_a*_d*_i* - @bond:CR_HA @atom:*_bCR*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CR_I~ @atom:*_bCR*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CR_N2 @atom:*_bCR*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:CR_NA @atom:*_bCR*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CR_NB @atom:*_bCR*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CR_NC @atom:*_bCR*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:CR_NS @atom:*_bCR*_a*_d*_i* @atom:*_bNS*_a*_d*_i* - @bond:CR_NX @atom:*_bCR*_a*_d*_i* @atom:*_bNX*_a*_d*_i* - @bond:CR_SA @atom:*_bCR*_a*_d*_i* @atom:*_bSA*_a*_d*_i* - @bond:CR_S~ @atom:*_bCR*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:CS_Br @atom:*_bCS*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CS_CB @atom:*_bCS*_a*_d*_i* @atom:*_bCB*_a*_d*_i* - @bond:CS_CS @atom:*_bCS*_a*_d*_i* @atom:*_bCS*_a*_d*_i* - @bond:CS_CT @atom:*_bCS*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CS_CW @atom:*_bCS*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:CS_Cl @atom:*_bCS*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CS_F~ @atom:*_bCS*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CS_HA @atom:*_bCS*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CS_I~ @atom:*_bCS*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CS_NZ @atom:*_bCS*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* - @bond:CT_Br @atom:*_bCT*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CT_C+ @atom:*_bCT*_a*_d*_i* @atom:*_bC+*_a*_d*_i* - @bond:CT_C2 @atom:*_bCT*_a*_d*_i* @atom:*_bC2*_a*_d*_i* - @bond:CT_C3 @atom:*_bCT*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:CT_CO @atom:*_bCT*_a*_d*_i* @atom:*_bCO*_a*_d*_i* - @bond:CT_CT @atom:*_bCT*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CT_CU @atom:*_bCT*_a*_d*_i* @atom:*_bCU*_a*_d*_i* - @bond:CT_CZ @atom:*_bCT*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:CT_Cl @atom:*_bCT*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CT_F~ @atom:*_bCT*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CT_HC @atom:*_bCT*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:CT_I~ @atom:*_bCT*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CT_N2 @atom:*_bCT*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:CT_N3 @atom:*_bCT*_a*_d*_i* @atom:*_bN3*_a*_d*_i* - @bond:CT_NA @atom:*_bCT*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CT_NC @atom:*_bCT*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:CT_NE @atom:*_bCT*_a*_d*_i* @atom:*_bNE*_a*_d*_i* - @bond:CT_NM @atom:*_bCT*_a*_d*_i* @atom:*_bNM*_a*_d*_i* - @bond:CT_NO @atom:*_bCT*_a*_d*_i* @atom:*_bNO*_a*_d*_i* - @bond:CT_NT @atom:*_bCT*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:CT_NY @atom:*_bCT*_a*_d*_i* @atom:*_bNY*_a*_d*_i* - @bond:CT_NZ @atom:*_bCT*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* - @bond:CT_N^ @atom:*_bCT*_a*_d*_i* @atom:*_bN^*_a*_d*_i* - @bond:CT_N~ @atom:*_bCT*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CT_N§ @atom:*_bCT*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CT_OH @atom:*_bCT*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:CT_OS @atom:*_bCT*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CT_P+ @atom:*_bCT*_a*_d*_i* @atom:*_bP+*_a*_d*_i* - @bond:CT_P~ @atom:*_bCT*_a*_d*_i* @atom:*_bP~*_a*_d*_i* - @bond:CT_SH @atom:*_bCT*_a*_d*_i* @atom:*_bSH*_a*_d*_i* - @bond:CT_S~ @atom:*_bCT*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:CU_Br @atom:*_bCU*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CU_CA @atom:*_bCU*_a*_d*_i* @atom:*_bCA*_a*_d*_i* - @bond:CU_CS @atom:*_bCU*_a*_d*_i* @atom:*_bCS*_a*_d*_i* - @bond:CU_CW @atom:*_bCU*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:CU_CZ @atom:*_bCU*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:CU_Cl @atom:*_bCU*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CU_F~ @atom:*_bCU*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CU_HA @atom:*_bCU*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CU_I~ @atom:*_bCU*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CU_NB @atom:*_bCU*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CU_N~ @atom:*_bCU*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CV_Br @atom:*_bCV*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CV_CT @atom:*_bCV*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CV_CW @atom:*_bCV*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:CV_Cl @atom:*_bCV*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CV_F~ @atom:*_bCV*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CV_H4 @atom:*_bCV*_a*_d*_i* @atom:*_bH4*_a*_d*_i* - @bond:CV_HA @atom:*_bCV*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CV_I~ @atom:*_bCV*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CV_NB @atom:*_bCV*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CW_Br @atom:*_bCW*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CW_C=__1 @atom:*_bCW*_a*_d*_i* @atom:*_bC=*_a*_d*_i* - @bond:CW_C=__2 @atom:*_bCW*_a*_d*_i* @atom:*_bC=*_a*_d*_i* - @bond:CW_CM @atom:*_bCW*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:CW_CT @atom:*_bCW*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CW_CW @atom:*_bCW*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:CW_CY @atom:*_bCW*_a*_d*_i* @atom:*_bCY*_a*_d*_i* - @bond:CW_Cl @atom:*_bCW*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CW_F~ @atom:*_bCW*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CW_H4 @atom:*_bCW*_a*_d*_i* @atom:*_bH4*_a*_d*_i* - @bond:CW_HA @atom:*_bCW*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CW_I~ @atom:*_bCW*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CW_NA @atom:*_bCW*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CW_NB @atom:*_bCW*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CW_NT @atom:*_bCW*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:CW_N~ @atom:*_bCW*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CW_OA @atom:*_bCW*_a*_d*_i* @atom:*_bOA*_a*_d*_i* - @bond:CW_OS @atom:*_bCW*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CW_SA @atom:*_bCW*_a*_d*_i* @atom:*_bSA*_a*_d*_i* - @bond:CW_S~ @atom:*_bCW*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:CX_CT @atom:*_bCX*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CX_CX @atom:*_bCX*_a*_d*_i* @atom:*_bCX*_a*_d*_i* - @bond:CX_HA @atom:*_bCX*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CX_NA @atom:*_bCX*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CY_CP @atom:*_bCY*_a*_d*_i* @atom:*_bCP*_a*_d*_i* - @bond:CY_CT @atom:*_bCY*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CY_CY @atom:*_bCY*_a*_d*_i* @atom:*_bCY*_a*_d*_i* - @bond:CY_CZ @atom:*_bCY*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:CY_HC @atom:*_bCY*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:CY_NT @atom:*_bCY*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:CY_N^ @atom:*_bCY*_a*_d*_i* @atom:*_bN^*_a*_d*_i* - @bond:CY_N~ @atom:*_bCY*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CY_O^ @atom:*_bCY*_a*_d*_i* @atom:*_bO^*_a*_d*_i* - @bond:CY_S~ @atom:*_bCY*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:CZ_Br @atom:*_bCZ*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CZ_CZ @atom:*_bCZ*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:CZ_Cl @atom:*_bCZ*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CZ_F~ @atom:*_bCZ*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CZ_NZ @atom:*_bCZ*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* - @bond:CZ_S~ @atom:*_bCZ*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:C^_CY @atom:*_bC^*_a*_d*_i* @atom:*_bCY*_a*_d*_i* - @bond:C^_N^ @atom:*_bC^*_a*_d*_i* @atom:*_bN^*_a*_d*_i* - @bond:C^_O~ @atom:*_bC^*_a*_d*_i* @atom:*_bO~*_a*_d*_i* - @bond:C|_C! @atom:*_bC|*_a*_d*_i* @atom:*_bC!*_a*_d*_i* - @bond:C|_C= @atom:*_bC|*_a*_d*_i* @atom:*_bC=*_a*_d*_i* - @bond:C|_CT @atom:*_bC|*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:C|_CZ @atom:*_bC|*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:C|_C| @atom:*_bC|*_a*_d*_i* @atom:*_bC|*_a*_d*_i* - @bond:C|_HA @atom:*_bC|*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:C|_HC @atom:*_bC|*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:C|_NC @atom:*_bC|*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:C~_Br @atom:*_bC~*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:C~_C2 @atom:*_bC~*_a*_d*_i* @atom:*_bC2*_a*_d*_i* - @bond:C~_C3 @atom:*_bC~*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:C~_CA @atom:*_bC~*_a*_d*_i* @atom:*_bCA*_a*_d*_i* - @bond:C~_CB @atom:*_bC~*_a*_d*_i* @atom:*_bCB*_a*_d*_i* - @bond:C~_CD @atom:*_bC~*_a*_d*_i* @atom:*_bCD*_a*_d*_i* - @bond:C~_CH @atom:*_bC~*_a*_d*_i* @atom:*_bCH*_a*_d*_i* - @bond:C~_CJ @atom:*_bC~*_a*_d*_i* @atom:*_bCJ*_a*_d*_i* - @bond:C~_CM @atom:*_bC~*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:C~_CT @atom:*_bC~*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:C~_CV @atom:*_bC~*_a*_d*_i* @atom:*_bCV*_a*_d*_i* - @bond:C~_CW @atom:*_bC~*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:C~_CZ @atom:*_bC~*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:C~_Cl @atom:*_bC~*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:C~_C~ @atom:*_bC~*_a*_d*_i* @atom:*_bC~*_a*_d*_i* - @bond:C~_F~ @atom:*_bC~*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:C~_N= @atom:*_bC~*_a*_d*_i* @atom:*_bN=*_a*_d*_i* - @bond:C~_NA @atom:*_bC~*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:C~_NC @atom:*_bC~*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:C~_NM @atom:*_bC~*_a*_d*_i* @atom:*_bNM*_a*_d*_i* - @bond:C~_NT @atom:*_bC~*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:C~_NZ @atom:*_bC~*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* - @bond:C~_N~ @atom:*_bC~*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:C~_N§ @atom:*_bC~*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:C~_O2 @atom:*_bC~*_a*_d*_i* @atom:*_bO2*_a*_d*_i* - @bond:C~_OH @atom:*_bC~*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:C~_OS @atom:*_bC~*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:C~_O~ @atom:*_bC~*_a*_d*_i* @atom:*_bO~*_a*_d*_i* - @bond:C~_S= @atom:*_bC~*_a*_d*_i* @atom:*_bS=*_a*_d*_i* - @bond:C°_CM @atom:*_bC°*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:C°_O~ @atom:*_bC°*_a*_d*_i* @atom:*_bO~*_a*_d*_i* - @bond:D3_D3 @atom:*_bD3*_a*_d*_i* @atom:*_bD3*_a*_d*_i* - @bond:DM_Br @atom:*_bDM*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:DM_CA @atom:*_bDM*_a*_d*_i* @atom:*_bCA*_a*_d*_i* - @bond:DM_CM @atom:*_bDM*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:DM_CT @atom:*_bDM*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:DM_CZ @atom:*_bDM*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:DM_Cl @atom:*_bDM*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:DM_D3 @atom:*_bDM*_a*_d*_i* @atom:*_bD3*_a*_d*_i* - @bond:DM_DM @atom:*_bDM*_a*_d*_i* @atom:*_bDM*_a*_d*_i* - @bond:DM_F~ @atom:*_bDM*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:DM_HA @atom:*_bDM*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:DM_HC @atom:*_bDM*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:DM_HO @atom:*_bDM*_a*_d*_i* @atom:*_bHO*_a*_d*_i* - @bond:DM_HS @atom:*_bDM*_a*_d*_i* @atom:*_bHS*_a*_d*_i* - @bond:DM_H~ @atom:*_bDM*_a*_d*_i* @atom:*_bH~*_a*_d*_i* - @bond:DM_I~ @atom:*_bDM*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:DM_N3 @atom:*_bDM*_a*_d*_i* @atom:*_bN3*_a*_d*_i* - @bond:DM_NB @atom:*_bDM*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:DM_NC @atom:*_bDM*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:DM_NT @atom:*_bDM*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:DM_N~ @atom:*_bDM*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:DM_OH @atom:*_bDM*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:DM_ON @atom:*_bDM*_a*_d*_i* @atom:*_bON*_a*_d*_i* - @bond:DM_OS @atom:*_bDM*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:DM_OY @atom:*_bDM*_a*_d*_i* @atom:*_bOY*_a*_d*_i* - @bond:DM_O~ @atom:*_bDM*_a*_d*_i* @atom:*_bO~*_a*_d*_i* - @bond:DM_SZ @atom:*_bDM*_a*_d*_i* @atom:*_bSZ*_a*_d*_i* - @bond:DM_S~ @atom:*_bDM*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:H2_N2 @atom:*_bH2*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:H2_N~ @atom:*_bH2*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:H3_N2 @atom:*_bH3*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:H3_N3 @atom:*_bH3*_a*_d*_i* @atom:*_bN3*_a*_d*_i* - @bond:HC_CO @atom:*_bHC*_a*_d*_i* @atom:*_bCO*_a*_d*_i* - @bond:HC_CZ @atom:*_bHC*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:HC_C~ @atom:*_bHC*_a*_d*_i* @atom:*_bC~*_a*_d*_i* - @bond:HC_HC @atom:*_bHC*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:HO_OH @atom:*_bHO*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:HO_OS @atom:*_bHO*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:HS_SH @atom:*_bHS*_a*_d*_i* @atom:*_bSH*_a*_d*_i* - @bond:H~_N2 @atom:*_bH~*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:H~_N3 @atom:*_bH~*_a*_d*_i* @atom:*_bN3*_a*_d*_i* - @bond:H~_NA @atom:*_bH~*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:H~_NT @atom:*_bH~*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:H~_N~ @atom:*_bH~*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:H~_N§ @atom:*_bH~*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:NA_NB @atom:*_bNA*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:NB_NB @atom:*_bNB*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:NB_SA @atom:*_bNB*_a*_d*_i* @atom:*_bSA*_a*_d*_i* - @bond:NB_S~ @atom:*_bNB*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:NC_H~ @atom:*_bNC*_a*_d*_i* @atom:*_bH~*_a*_d*_i* - @bond:NC_NC @atom:*_bNC*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:NC_NZ @atom:*_bNC*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* - @bond:NC_ON @atom:*_bNC*_a*_d*_i* @atom:*_bON*_a*_d*_i* - @bond:NE_C~ @atom:*_bNE*_a*_d*_i* @atom:*_bC~*_a*_d*_i* - @bond:NE_H~ @atom:*_bNE*_a*_d*_i* @atom:*_bH~*_a*_d*_i* - @bond:NO_ON @atom:*_bNO*_a*_d*_i* @atom:*_bON*_a*_d*_i* - @bond:NS_CT @atom:*_bNS*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:NS_CW @atom:*_bNS*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:NT_NT @atom:*_bNT*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:NT_OH @atom:*_bNT*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:NT_OS @atom:*_bNT*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:NX_C! @atom:*_bNX*_a*_d*_i* @atom:*_bC!*_a*_d*_i* - @bond:NX_CW @atom:*_bNX*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:NX_NB @atom:*_bNX*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:NY_H~ @atom:*_bNY*_a*_d*_i* @atom:*_bH~*_a*_d*_i* - @bond:NZ_NZ @atom:*_bNZ*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* - @bond:N~_OH @atom:*_bN~*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:N~_ON @atom:*_bN~*_a*_d*_i* @atom:*_bON*_a*_d*_i* - @bond:N~_OS @atom:*_bN~*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:N~_S~ @atom:*_bN~*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:O2_P~ @atom:*_bO2*_a*_d*_i* @atom:*_bP~*_a*_d*_i* - @bond:OA_CR @atom:*_bOA*_a*_d*_i* @atom:*_bCR*_a*_d*_i* - @bond:OA_NB @atom:*_bOA*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:OH_CO @atom:*_bOH*_a*_d*_i* @atom:*_bCO*_a*_d*_i* - @bond:OH_P~ @atom:*_bOH*_a*_d*_i* @atom:*_bP~*_a*_d*_i* - @bond:OS_CR @atom:*_bOS*_a*_d*_i* @atom:*_bCR*_a*_d*_i* - @bond:OS_Cl @atom:*_bOS*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:OS_NB @atom:*_bOS*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:OS_OH @atom:*_bOS*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:OS_OS @atom:*_bOS*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:OS_P~ @atom:*_bOS*_a*_d*_i* @atom:*_bP~*_a*_d*_i* - @bond:O~_P~ @atom:*_bO~*_a*_d*_i* @atom:*_bP~*_a*_d*_i* - @bond:SY_C3 @atom:*_bSY*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:SY_C8 @atom:*_bSY*_a*_d*_i* @atom:*_bC8*_a*_d*_i* - @bond:SY_CA @atom:*_bSY*_a*_d*_i* @atom:*_bCA*_a*_d*_i* - @bond:SY_CM @atom:*_bSY*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:SY_CT @atom:*_bSY*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:SY_F~ @atom:*_bSY*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:SY_NT @atom:*_bSY*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:SY_N~ @atom:*_bSY*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:SY_OH @atom:*_bSY*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:SY_OS @atom:*_bSY*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:SY_OY @atom:*_bSY*_a*_d*_i* @atom:*_bOY*_a*_d*_i* - @bond:SZ_CT @atom:*_bSZ*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:SZ_OY @atom:*_bSZ*_a*_d*_i* @atom:*_bOY*_a*_d*_i* - @bond:Si_Br @atom:*_bSi*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:Si_CA @atom:*_bSi*_a*_d*_i* @atom:*_bCA*_a*_d*_i* - @bond:Si_CT @atom:*_bSi*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:Si_Cl @atom:*_bSi*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:Si_F~ @atom:*_bSi*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:Si_H~ @atom:*_bSi*_a*_d*_i* @atom:*_bH~*_a*_d*_i* - @bond:Si_I~ @atom:*_bSi*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:Si_NT @atom:*_bSi*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:Si_OH @atom:*_bSi*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:Si_OS @atom:*_bSi*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:Si_P~ @atom:*_bSi*_a*_d*_i* @atom:*_bP~*_a*_d*_i* - @bond:Si_Si @atom:*_bSi*_a*_d*_i* @atom:*_bSi*_a*_d*_i* - @bond:Si_S~ @atom:*_bSi*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:S~_S~ @atom:*_bS~*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:U~_OU @atom:*_bU~*_a*_d*_i* @atom:*_bOU*_a*_d*_i* - @bond:XB_Br @atom:*_bXB*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:XC_Cl @atom:*_bXC*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:XI_I~ @atom:*_bXI*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:Zn_N~ @atom:*_bZn*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:Zn_OH @atom:*_bZn*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:tipO_tipH @atom:*_btipO*_a*_d*_i* @atom:*_btipH*_a*_d*_i* - @bond:spcO_spcH @atom:*_bspcO*_a*_d*_i* @atom:*_bspcH*_a*_d*_i* - @bond:opcO_opcH @atom:*_bopcO*_a*_d*_i* @atom:*_bopcH*_a*_d*_i* - } # (end of bonds by type) - - - # ------- Angle Interactions: ------- - # https://docs.lammps.org/angle_harmonic.html - # Syntax: - # angle_coeff AngleTypeName parameters... - - - write_once("In Settings") { - angle_coeff @angle:C£_C2_CH 63.0 115.6 # TRP(OL) - angle_coeff @angle:C£_CB_CA 85. 134.9 # TRP(OL) - angle_coeff @angle:C£_CB_CC 85. 108.8 # TRP(OL) - angle_coeff @angle:C£_CB_CD 85. 134.9 # TRP(OL) - angle_coeff @angle:C£_CB_CN 85. 108.8 # TRP(OL) - angle_coeff @angle:C£_CC_NA 70. 108.7 # TRP(OL) - angle_coeff @angle:C£_CG_NA 70. 108.7 # TRP(OL) - angle_coeff @angle:C£_CT_CT 63.0 115.6 # TRP(OL) - angle_coeff @angle:C£_CT_HC 35. 109.5 # - angle_coeff @angle:C2_C£_CB 70. 128.6 # TRP(OL) - angle_coeff @angle:C2_C£_CC 70. 125. # TRP(OL) - angle_coeff @angle:C2_C£_CG 70. 125. # TRP(OL) - angle_coeff @angle:C2_C£_CW 70. 125. # TRP(OL) - angle_coeff @angle:CB_C£_CG 85. 106.4 # TRP(OL) - angle_coeff @angle:CB_C£_CT 70. 128.6 # TRP(OL) - angle_coeff @angle:CB_C£_CW 85. 106.4 # TRP(OL) - angle_coeff @angle:CT_C£_CW 70. 125. # TRP(OL) - angle_coeff @angle:HC_C£_CB 35. 126.8 # - angle_coeff @angle:HC_C£_CW 35. 126.8 # - angle_coeff @angle:Br_CM_HC 60. 114.0 # wlj - angle_coeff @angle:Br_CT_Br 78. 111.7 # wlj - angle_coeff @angle:Br_Si_CT 35. 110.5 # wlj - angle_coeff @angle:B~_OS_CT 92.6 108.6 # wlj - temp borate B3LYP - angle_coeff @angle:C!_C!_NA 63. 116.6 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C!_C!_NC 70. 120.0 # wlj 11/28/17 - angle_coeff @angle:C!_C=_C= 70. 118.1 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C!_C=_HA 35. 120.0 # wlj - angle_coeff @angle:C!_CA_C! 63. 120. # wlj - angle_coeff @angle:C!_CA_HA 35. 120. # wlj - angle_coeff @angle:C!_CA_NC 70. 124.0 # wlj " " " " - angle_coeff @angle:C!_CA_OH 70. 120. # MKD synonym for CA-CA-OH - angle_coeff @angle:C!_CB_CB 85. 117.3 # ADE - angle_coeff @angle:C!_CR_NA 70. 123.1 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C!_CR_NB 70. 125.2 # MKD MP2(full)/6-311G(d,p) changed from 130.0 - angle_coeff @angle:C!_CR_OS 70. 122.0 # wlj 12/06 - angle_coeff @angle:C!_CV_NB 35. 121.7 # wlj 6/13 - angle_coeff @angle:C!_CW_NA 70. 121.6 # wlj - angle_coeff @angle:C!_CW_NS 70. 121.6 # MKD synonym for C!-CW-NA - angle_coeff @angle:C!_CW_OS 70. 117.3 # MKD MP2(full)/6-311G(d,p) changed from 121.6 - angle_coeff @angle:C!_NA_CW 63. 125.2 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C!_NA_H~ 35. 118.0 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C!_NA_NB 63. 119.9 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C!_NC_DM 5.0 120.0 # wlj 8/07 - angle_coeff @angle:C!_NC_NC 70. 117.0 # MKD synonym for CA-NC-NC - angle_coeff @angle:C!_NE_C~ 63. 124.0 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:C!_NX_NB 63. 119.9 # MKD synonym for C!-NA-NB - angle_coeff @angle:C!_N~_S~ 70. 117. # wlj - angle_coeff @angle:C2_C2_C2 63.0 112.4 # PRO,LYS - angle_coeff @angle:C2_C2_C3 63.0 112.4 # alkanes - angle_coeff @angle:C2_C2_CA 63.0 112.4 # from C2-C2-C3 alkanes for SKF8 - angle_coeff @angle:C2_C2_CH 63.0 112.4 # MET - angle_coeff @angle:C2_C2_CO 63.0 112.4 # " - angle_coeff @angle:C2_C2_F~ 50. 109.5 # - angle_coeff @angle:C2_C2_N2 80.0 111.2 # ARG JCP 76, 1439 - angle_coeff @angle:C2_C2_N3 80.0 111.2 # LYS(OL) JCP 76, 1439 - angle_coeff @angle:C2_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:C2_C2_N~ 80.0 111.2 # PRO JCP 76, 1439 - angle_coeff @angle:C2_C2_OH 80.0 109.5 # alcohols - angle_coeff @angle:C2_C2_OS 80.0 109.5 # THF fit - angle_coeff @angle:C2_C2_S~ 50. 114.7 # MET SCHERAGA JPC 79,1428 - angle_coeff @angle:C2_C7_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C2_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C2_C8_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C2_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C2_C8_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C2_CA_CA 70. 120. # PHE(OL) - angle_coeff @angle:C2_CA_CB 70. 128.6 # TRP(OL) - angle_coeff @angle:C2_CA_CD 70. 120. # PHE(OL) - angle_coeff @angle:C2_CC_CF 70. 131.9 # HIS(OL) - angle_coeff @angle:C2_CC_CG 70. 129.05 # HIS(OL) - angle_coeff @angle:C2_CC_CV 70. 131.9 # HIS(OL) - angle_coeff @angle:C2_CC_CW 70. 129.05 # HIS(OL) - angle_coeff @angle:C2_CC_NA 70. 122.2 # HIS(OL) - angle_coeff @angle:C2_CC_NB 70. 121.05 # HIS(OL) - angle_coeff @angle:C2_CD_CD 70. 120. # PHE(OL) - angle_coeff @angle:C2_CH_C2 63.0 112.4 # alkanes - angle_coeff @angle:C2_CH_C3 63.0 112.4 # alkanes - angle_coeff @angle:C2_CH_CA 63.0 112.4 # from C2-CH-C3 alkanes for SKF8 - angle_coeff @angle:C2_CH_CH 63.0 111.5 # SUG,ILE - angle_coeff @angle:C2_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:C2_CH_N~ 80.0 109.7 # ALA JACS 94, 2657 - angle_coeff @angle:C2_CH_N§ 80.0 109.5 # SUG - angle_coeff @angle:C2_CH_OH 80.0 109.5 # alcohols - angle_coeff @angle:C2_CH_OS 80.0 109.5 # SUG - angle_coeff @angle:C2_CO_OS 80.0 109.5 # " - angle_coeff @angle:C2_CS_CC 70. 125. # - angle_coeff @angle:C2_CS_CG 70. 125. # - angle_coeff @angle:C2_CS_CW 70. 125. # - angle_coeff @angle:C2_CT_C2 40. 109.5 # - angle_coeff @angle:C2_CT_C3 40. 109.5 # - angle_coeff @angle:C2_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:C2_C~_N~ 70. 116.6 # GLY GELIN - angle_coeff @angle:C2_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 - angle_coeff @angle:C2_C~_O~ 80. 120.4 # ASN(OL) GELIN - angle_coeff @angle:C2_N2_CA 50. 123.2 # ARG(OL) - angle_coeff @angle:C2_N2_H2 35. 118.4 # ARG(OL) - angle_coeff @angle:C2_N2_H3 35. 118.4 # ARG(OL) - angle_coeff @angle:C2_N3_H3 35. 109.5 # LYS - angle_coeff @angle:C2_NT_C2 51.8 107.2 # " - angle_coeff @angle:C2_NT_C3 51.8 107.2 # " - angle_coeff @angle:C2_NT_H~ 43.2 108.1 # wlj MM3 based - angle_coeff @angle:C2_N~_C3 50. 121.9 # - angle_coeff @angle:C2_N~_CH 50. 118. # PRO(OL) DETAR JACS 99,1232 - angle_coeff @angle:C2_N~_H~ 38. 118.4 # AA(OL) - angle_coeff @angle:C2_OH_HO 55.0 108.5 # SUG,SER(OL,mod) - angle_coeff @angle:C2_OS_C2 100.0 111.8 # DME based - angle_coeff @angle:C2_OS_C3 100.0 111.8 # DME based - angle_coeff @angle:C2_OS_CO 100.0 113.0 # " - angle_coeff @angle:C2_OS_HO 55.0 108.5 # SUG - angle_coeff @angle:C2_OS_P~ 100.0 120.5 # SUG(OL) - angle_coeff @angle:C2_SH_HS 44. 96.0 # CYS(OL) - angle_coeff @angle:C2_SH_LP 150. 96.7 # - angle_coeff @angle:C2_S~_C3 62. 98.9 # MET(OL) - angle_coeff @angle:C2_S~_LP 150. 96.7 # - angle_coeff @angle:C2_S~_S~ 68. 103.7 # CYX(OL) SCHERAGA JPC 79,1428 - angle_coeff @angle:C3_C2_C3 63.0 112.4 # alkanes - angle_coeff @angle:C3_C2_CH 63.0 112.4 # ILE - angle_coeff @angle:C3_C2_CO 63.0 112.4 # " - angle_coeff @angle:C3_C2_CT 63.0 112.4 # from C3-C2-CH ILE, alkanes for SKF8 - angle_coeff @angle:C3_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:C3_C2_OH 80.0 109.5 # alcohols - angle_coeff @angle:C3_C2_OS 80.0 109.5 # MEE - angle_coeff @angle:C3_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C3_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C3_CH_C3 63.0 111.5 # VAL - angle_coeff @angle:C3_CH_CH 63.0 111.5 # ILE - angle_coeff @angle:C3_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:C3_CH_N~ 80. 109.5 # ** - angle_coeff @angle:C3_CH_OH 80.0 109.5 # THR - angle_coeff @angle:C3_CH_OS 80.0 109.5 # wlj - guess - angle_coeff @angle:C3_CM_CJ 85. 119.7 # THY - angle_coeff @angle:C3_CO_C3 40.0 109.5 # " - angle_coeff @angle:C3_CO_OS 80.0 109.5 # " - angle_coeff @angle:C3_CT_C3 40. 109.5 # - angle_coeff @angle:C3_CT_C~ 63. 109.5 # from CA-CT-CT - angle_coeff @angle:C3_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:C3_C~_N~ 70. 116.6 # ACET(OL) BENEDETTI - angle_coeff @angle:C3_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 - angle_coeff @angle:C3_C~_O~ 80. 120.4 # ACET(OL) - angle_coeff @angle:C3_N2_CA 50. 123.2 # ARG(OL) - angle_coeff @angle:C3_N2_H2 35. 118.4 # ARG(OL) - angle_coeff @angle:C3_N3_H3 35. 109.5 # - angle_coeff @angle:C3_NT_C3 51.8 107.2 # " - angle_coeff @angle:C3_NT_H~ 43.2 108.1 # wlj MM3 based - angle_coeff @angle:C3_N~_H~ 38. 118.4 # - angle_coeff @angle:C3_N§_CB 70. 125.8 # 9 methylated guan,aden - angle_coeff @angle:C3_N§_CE 70. 128.8 # Methylated purines - angle_coeff @angle:C3_N§_CK 70. 128.8 # - angle_coeff @angle:C3_OH_HO 55.0 108.5 # SUG,SER(OL,mod) - angle_coeff @angle:C3_OS_CO 100.0 113.0 # " - angle_coeff @angle:C3_OS_P~ 100.0 120.5 # DMPhos based - angle_coeff @angle:C3_SH_HS 44. 96.0 # CYS(OL) - angle_coeff @angle:C3_SH_LP 150. 96.7 # - angle_coeff @angle:C3_S~_LP 150. 96.7 # - angle_coeff @angle:C3_S~_S~ 68. 103.7 # CYX(OL) SCHERAGA JPC 79,1428 - angle_coeff @angle:C7_C7_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C7_C7_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C7_C7_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C7_C7_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C7_C7_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C7_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C7_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C7_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C7_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C7_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C7_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C8_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C8_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C8_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C8_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C8_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C8_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_SY_C3 62. 98.9 # - angle_coeff @angle:C9_C7_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C7_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C7_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C7_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C7_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C7_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C8_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C8_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C8_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C8_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C8_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C8_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C8_SY 70. 118. # - angle_coeff @angle:C=_C!_C! 63. 123.9 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C=_C!_CR 63. 126.0 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C=_C!_CS 63. 124.2 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C=_C!_CW 63. 124.7 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C=_C!_NA 70. 119.6 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C=_C!_NX 63. 123.8 # MKD MP2(full)/6-311G(d,p) - new - external NA connected to pyridone - angle_coeff @angle:C=_C=_CT 70. 124.0 # wlj - angle_coeff @angle:C=_C=_HA 35. 120.0 # wlj - angle_coeff @angle:C=_C=_HC 35. 120.0 # wlj - angle_coeff @angle:C=_CA_NC 70. 121.5 # - angle_coeff @angle:C=_CM_CM 85. 117.0 # - angle_coeff @angle:C=_CM_C~ 85. 121.7 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C=_CM_HA 35. 120.0 # wlj - angle_coeff @angle:C=_CM_HC 35. 120.0 # wlj - angle_coeff @angle:C=_CM_OH 70. 123. # wlj - angle_coeff @angle:C=_CM_OS 70. 123. # wlj - angle_coeff @angle:C=_CT_HC 35. 109.5 # wlj - angle_coeff @angle:C=_CZ_CZ 160. 180. # wlj - angle_coeff @angle:C=_CZ_NZ 150. 180. # wlj - angle_coeff @angle:C=_C|_CT 70. 124.0 # wlj - angle_coeff @angle:C=_C|_HC 35. 120.0 # wlj - angle_coeff @angle:C=_C~_CT 70. 116. # wlj - angle_coeff @angle:C=_C~_HC 80. 116. # wlj - angle_coeff @angle:C=_C~_O~ 80. 124. # wlj - angle_coeff @angle:C=_N~_H~ 35. 119.8 # wlj - angle_coeff @angle:CA_Br_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CA_Br_XB 200. 180.0 # wlj 9/11 halogen bonding - angle_coeff @angle:CA_C!_C! 63. 120. # wlj - angle_coeff @angle:CA_C!_CA 63. 120. # wlj - angle_coeff @angle:CA_C!_CB 63. 120. # wlj - angle_coeff @angle:CA_C!_CR 63. 120. # wlj - angle_coeff @angle:CA_C!_CS 63. 120. # wlj - angle_coeff @angle:CA_C!_CU 63. 120. # wlj - angle_coeff @angle:CA_C!_CV 63. 120. # wlj - angle_coeff @angle:CA_C!_CW 63. 120. # wlj - angle_coeff @angle:CA_C!_NC 70. 124.0 # wlj " " " " - angle_coeff @angle:CA_C!_NE 63. 120.0 # MKD - angle_coeff @angle:CA_C2_CH 63. 114. # PHE(OL) SCH JPC 79,2379 - angle_coeff @angle:CA_C=_CM 85. 117.0 # - angle_coeff @angle:CA_C=_HC 35. 123.3 # - angle_coeff @angle:CA_CA_Br 75. 120.0 # wlj - angle_coeff @angle:CA_CA_C! 63. 120. # wlj - angle_coeff @angle:CA_CA_C= 70. 124. # wlj - angle_coeff @angle:CA_CA_CA 63. 120. # PHE(OL) - angle_coeff @angle:CA_CA_CB 63. 120. # wlj - angle_coeff @angle:CA_CA_CC 85. 120. # Added DSM (from CA-CA-CA) - angle_coeff @angle:CA_CA_CM 70. 124. # wlj/mp - angle_coeff @angle:CA_CA_CN 85. 120. # TRP(OL) - angle_coeff @angle:CA_CA_CT 70. 120. # PHE(OL) - angle_coeff @angle:CA_CA_CW 70. 107.4 # wlj 1/97 based on pyrrole - angle_coeff @angle:CA_CA_CY 70. 120.7 # " - angle_coeff @angle:CA_CA_CZ 70. 120. # wlj - angle_coeff @angle:CA_CA_Cl 75. 120.0 # wlj - angle_coeff @angle:CA_CA_C| 70. 124. # wlj/mp - angle_coeff @angle:CA_CA_DM 10.0 90. # dummy - angle_coeff @angle:CA_CA_F~ 80. 120.0 # wlj - angle_coeff @angle:CA_CA_HA 35. 120. # - angle_coeff @angle:CA_CA_I~ 75. 120.0 # wlj - angle_coeff @angle:CA_CA_N2 70. 120.1 # wlj - angle_coeff @angle:CA_CA_N3 70. 120. # wlj anilinium - angle_coeff @angle:CA_CA_NA 70. 108.7 # TRP(OL) - angle_coeff @angle:CA_CA_NB 70. 108.7 # Added DSM (from CA-CA-NA) - angle_coeff @angle:CA_CA_NC 70. 124.0 # wlj " " " " - angle_coeff @angle:CA_CA_NO 85. 120.0 # wlj nitro - angle_coeff @angle:CA_CA_NT 70. 120. # wlj/rr anilines - angle_coeff @angle:CA_CA_NZ 80. 120. # wlj 10/04 " - angle_coeff @angle:CA_CA_N~ 70. 120.0 # Added DSM (from CA-CA-NA) - angle_coeff @angle:CA_CA_OH 70. 120. # - angle_coeff @angle:CA_CA_OS 70. 120. # wlj - angle_coeff @angle:CA_CA_SH 70. 120. # wlj - angle_coeff @angle:CA_CA_Si 45. 121.0 # wlj - angle_coeff @angle:CA_CB_CA 85. 134.9 # TRP(OL) - angle_coeff @angle:CA_CB_CB 85. 117.3 # ADE - angle_coeff @angle:CA_CB_CC 85. 108.8 # TRP(OL) - angle_coeff @angle:CA_CB_CN 85. 116.2 # TRP - angle_coeff @angle:CA_CB_CT 70. 120. # Added DSM (from CA-CA-CT) - angle_coeff @angle:CA_CB_NB 70. 132.4 # ADE - angle_coeff @angle:CA_CB_NC 70. 118.4 # wlj 7/14 - angle_coeff @angle:CA_CC_NA 70. 132.8 # TRP(OL) - angle_coeff @angle:CA_CD_CD 85. 120. # PHE - angle_coeff @angle:CA_CF_F~ 50. 109.5 # wlj - angle_coeff @angle:CA_CH_OS 80.0 109.5 # SUG from AMBER/BOSS for SKF8 - angle_coeff @angle:CA_CJ_CJ 85. 117.0 # CYT - angle_coeff @angle:CA_CM_CM 85. 117.0 # - angle_coeff @angle:CA_CM_CT 85. 119.7 # wlj/mp - angle_coeff @angle:CA_CM_HC 35. 123.3 # - angle_coeff @angle:CA_CN_CB 85. 122.7 # TRP - angle_coeff @angle:CA_CN_NA 70. 132.8 # TRP(OL) - angle_coeff @angle:CA_CT_Br 69. 110.0 # wlj - angle_coeff @angle:CA_CT_C2 63.0 114.0 # " - angle_coeff @angle:CA_CT_CA 40.0 109.5 # " - angle_coeff @angle:CA_CT_CT 63. 114. # PHE(OL) SCH JPC 79,2379 - angle_coeff @angle:CA_CT_C~ 63.0 112.0 # wlj - angle_coeff @angle:CA_CT_F~ 50. 109.5 # wlj - angle_coeff @angle:CA_CT_HC 35. 109.5 # - angle_coeff @angle:CA_CT_NA 80.0 111.2 # wlj - angle_coeff @angle:CA_CT_NT 80.0 111.2 # wlj - angle_coeff @angle:CA_CT_N~ 80.0 111.2 # MKD parameter taken from CA-CT-NT - angle_coeff @angle:CA_CT_OH 50. 109.5 # wlj - angle_coeff @angle:CA_CT_OS 50. 109.5 # - angle_coeff @angle:CA_CT_P~ 43. 109.5 # " - angle_coeff @angle:CA_CT_S~ 50. 114.7 # wlj - angle_coeff @angle:CA_CU_HA 35. 128.6 # " - angle_coeff @angle:CA_CV_CB 70. 116.0 # wlj 6/14 ai - angle_coeff @angle:CA_CV_NB 70. 111.0 # wlj - angle_coeff @angle:CA_CW_NA 70. 121.6 # wlj - angle_coeff @angle:CA_CY_O^ 37.5 114.0 # " - angle_coeff @angle:CA_CZ_CZ 160. 180. # wlj - angle_coeff @angle:CA_CZ_NZ 150. 180. # wlj - angle_coeff @angle:CA_Cl_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CA_Cl_XC 200. 180.0 # wlj 9/11 - angle_coeff @angle:CA_C|_C| 85. 117.0 # - angle_coeff @angle:CA_C|_HC 35. 123.3 # - angle_coeff @angle:CA_C~_CA 85. 120. # TYR(OL) GELIN - angle_coeff @angle:CA_C~_HC 35. 115.0 # wlj - angle_coeff @angle:CA_C~_N~ 70. 115.5 # wlj 8/97 benzamide - angle_coeff @angle:CA_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 - angle_coeff @angle:CA_C~_OH 70. 120. # TYR(OL) GELIN - angle_coeff @angle:CA_C~_O~ 80. 120.4 # wlj - angle_coeff @angle:CA_F~_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CA_I~_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CA_I~_XI 200. 180.0 # wlj 9/11 - angle_coeff @angle:CA_N2_CA 50. 121.9 # wlj - angle_coeff @angle:CA_N2_CT 50. 123.2 # ARG(OL) - angle_coeff @angle:CA_N2_H2 35. 120. # ADE,CYT,GUA,ARG - angle_coeff @angle:CA_N2_H3 35. 120. # ADE,CYT,GUA,ARG - angle_coeff @angle:CA_N2_H~ 35. 120. # ARG(OL) - angle_coeff @angle:CA_N3_CT 55. 114.0 # wlj - angle_coeff @angle:CA_N3_H3 35. 109.5 # wlj anilinium - angle_coeff @angle:CA_NA_CA 70. 125.2 # Added DSM (from C -NA-CA) - angle_coeff @angle:CA_NA_CC 70. 111.6 # TRP(OL) - angle_coeff @angle:CA_NA_CK 70. 109.8 # wlj - angle_coeff @angle:CA_NA_H~ 35. 118.0 # GUA - angle_coeff @angle:CA_NB_CA 70. 125.2 # Added DSM (from C -NA-CA) - angle_coeff @angle:CA_NC_C! 70. 117.0 # wlj " " " " - angle_coeff @angle:CA_NC_CA 70. 117.0 # wlj " " " " - angle_coeff @angle:CA_NC_CB 70. 112.2 # GUA - angle_coeff @angle:CA_NC_CI 70. 118.6 # ADE - angle_coeff @angle:CA_NC_CQ 70. 118.6 # - angle_coeff @angle:CA_NC_CT 50. 118. # wlj - angle_coeff @angle:CA_NC_DM 5.0 120.0 # wlj 8/07 - angle_coeff @angle:CA_NC_H~ 35. 113.0 # jtr: neutral ARG - angle_coeff @angle:CA_NC_NC 70. 117.0 # wlj pyridazine - angle_coeff @angle:CA_NO_ON 80. 117.5 # wlj nitro - angle_coeff @angle:CA_NT_CA 50.0 116.0 # wlj anilines 9/06 - angle_coeff @angle:CA_NT_CT 50.0 116.0 # wlj anilines 9/06 - angle_coeff @angle:CA_NT_CY 50. 109.5 # nev, copy from CA-NT-CT rcr HIVRT - angle_coeff @angle:CA_NT_C~ 63.0 112.0 # nev, copy from CA-CT-C rcr HIVRT - angle_coeff @angle:CA_NT_DM 10.0 109.5 # wlj - angle_coeff @angle:CA_NT_H~ 35.0 116.0 # wlj anilines 9/06 - angle_coeff @angle:CA_NT_SY 50.0 108.6 # nev, copy from CT-CT-SY rcr HIVRT - angle_coeff @angle:CA_NY_CT 50. 120.5 # jtr: neutral ARG - angle_coeff @angle:CA_NY_H~ 50. 112.5 # jtr: neutral ARG - angle_coeff @angle:CA_NZ_CZ 170. 180. # wlj 10/04 " - angle_coeff @angle:CA_N~_CA 70. 118.0 # wlj pyridine N-oxide - angle_coeff @angle:CA_N~_CS 70. 118.0 # wlj - angle_coeff @angle:CA_N~_CT 50. 118. # wlj - angle_coeff @angle:CA_N~_CU 70. 118.0 # wlj - angle_coeff @angle:CA_N~_CW 70. 118.0 # wlj - angle_coeff @angle:CA_N~_H~ 35. 119.8 # Added DSM (from C -N -H) - angle_coeff @angle:CA_N~_ON 70. 121.0 # wlj " " " " - angle_coeff @angle:CA_OH_DM 10.0 109.47 # wlj - angle_coeff @angle:CA_OH_HO 35. 113.0 # - angle_coeff @angle:CA_OS_C2 100.0 111.8 # AMBER(MMOD) 9/9/91 - angle_coeff @angle:CA_OS_CA 75. 116.3 # MKD MP2(full)/6-311G(d,p) - biaryl ethers, changed from 111.0 - angle_coeff @angle:CA_OS_DM 10.0 109.47 # wlj - angle_coeff @angle:CA_OS_P~ 100.0 120.5 # mll - angle_coeff @angle:CA_OS_SY 62.0 123.0 # - angle_coeff @angle:CA_P~_OH 45.0 109.5 # wlj 11/95 - angle_coeff @angle:CA_P~_OS 45.0 109.5 # wlj 11/95 - angle_coeff @angle:CA_P~_O~ 45.0 109.5 # wlj 11/95 - angle_coeff @angle:CA_SH_HS 50. 96.0 # wlj - angle_coeff @angle:CA_SY_CT 62.0 102.0 # - angle_coeff @angle:CA_SY_F~ 62.0 96.1 # wlj 9/19 - angle_coeff @angle:CA_SY_OY 74. 107.2 # wlj 9/19 - angle_coeff @angle:CA_Si_CT 40. 112.5 # wlj - angle_coeff @angle:CA_S~_CM 62. 104.2 # hept, adjusted from CT-S -CT rcr HIVRT - angle_coeff @angle:CA_S~_CT 65. 97.0 # thioanisole JT-R 2014/04 MP2/cc-pVTZ (was 62,104.2 adj. rcr HIVRT) - angle_coeff @angle:CB_C!_C! 63. 120. # wlj - angle_coeff @angle:CB_CA_CB 63. 120. # wlj - angle_coeff @angle:CB_CA_CT 70. 128.6 # - angle_coeff @angle:CB_CA_CW 63.0 106.4 # - angle_coeff @angle:CB_CA_HA 35. 120.0 # - angle_coeff @angle:CB_CA_N2 70. 123.5 # ADE - angle_coeff @angle:CB_CA_NA 70. 108.7 # Added DSM (from CA-CA-NA) - angle_coeff @angle:CB_CA_NC 70. 117.3 # ADE - angle_coeff @angle:CB_CB_CB 63. 120. # wlj - angle_coeff @angle:CB_CB_CC 85. 120. # Added DSM (from CA-CA-CA) - angle_coeff @angle:CB_CB_CS 70. 107.3 # " - angle_coeff @angle:CB_CB_CT 70. 120. # Added DSM (from CA-CA-CT) - angle_coeff @angle:CB_CB_NA 70. 106.2 # wlj - angle_coeff @angle:CB_CB_NB 70. 111.0 # GUA,ADE - angle_coeff @angle:CB_CB_NC 70. 127.7 # GUA,ADE - angle_coeff @angle:CB_CB_N~ 70. 127.7 # wlj - angle_coeff @angle:CB_CB_N§ 70. 106.2 # GUA,ADE - angle_coeff @angle:CB_CC_CA 85. 122.7 # TRP - angle_coeff @angle:CB_CC_CD 85. 122.7 # TRP - angle_coeff @angle:CB_CC_NA 70. 104.4 # - angle_coeff @angle:CB_CD_CD 85. 120. # TRP(OL) - angle_coeff @angle:CB_CN_CD 85. 122.7 # TRP - angle_coeff @angle:CB_CN_NA 70. 104.4 # - angle_coeff @angle:CB_CS_CG 85. 106.4 # - angle_coeff @angle:CB_CS_CS 70. 107.3 # " - angle_coeff @angle:CB_CS_CT 70. 128.6 # - angle_coeff @angle:CB_CS_CW 85. 106.4 # - angle_coeff @angle:CB_CS_HA 35. 120.0 # bhap, copy from CB-CA-HA rcr HIVRT - angle_coeff @angle:CB_CT_CT 63. 114. # Added DSM (from CA-CT-CT) - angle_coeff @angle:CB_CT_HC 35. 109.5 # Added DSM (from CA-CT-HC) - angle_coeff @angle:CB_CV_NA 70. 111.3 # GUA - angle_coeff @angle:CB_CV_NB 70. 111.0 # wlj 6/14 ai - angle_coeff @angle:CB_C~_NA 70. 111.3 # GUA - angle_coeff @angle:CB_C~_N~ 70. 111.3 # wlj - angle_coeff @angle:CB_C~_O~ 80. 125.0 # GUA wlj changed from 128.8 5/17 - angle_coeff @angle:CB_NA_CK 70. 105.4 # wlj - angle_coeff @angle:CB_NA_CR 70. 109.8 # wlj - angle_coeff @angle:CB_NA_CT 70. 125.8 # wlj - angle_coeff @angle:CB_NA_CW 70. 109.8 # wlj " " " " - angle_coeff @angle:CB_NA_H~ 30. 125.8 # wlj - angle_coeff @angle:CB_NA_NB 56. 113.1 # " - angle_coeff @angle:CB_NB_CE 70. 103.8 # GUA,ADE - angle_coeff @angle:CB_NB_CK 70. 103.8 # - angle_coeff @angle:CB_NC_C! 70. 117.0 # wlj " " " " - angle_coeff @angle:CB_NC_CI 70. 111.0 # ADE - angle_coeff @angle:CB_NC_CQ 70. 111.0 # - angle_coeff @angle:CB_N§_CE 70. 105.4 # GUA,ADE - angle_coeff @angle:CB_N§_CH 70. 125.8 # GUA,ADE - angle_coeff @angle:CB_N§_CK 70. 105.4 # - angle_coeff @angle:CB_N§_CO 70. 125.8 # jtr (12/7/01) - angle_coeff @angle:CB_N§_CT 70. 125.8 # - angle_coeff @angle:CB_N§_H~ 30. 125.8 # - angle_coeff @angle:CB_OS_DM 10.0 125. # wlj - angle_coeff @angle:CB_S~_CB 74. 97.0 # wlj - angle_coeff @angle:CB_S~_N~ 74. 92.4 # wlj - angle_coeff @angle:CC_C2_CH 63.0 113.1 # HIS(OL) - angle_coeff @angle:CC_CA_HA 35. 120.0 # - angle_coeff @angle:CC_CF_NB 70. 109.9 # HIS(OL) - angle_coeff @angle:CC_CG_NA 70. 105.9 # HIS(OL) - angle_coeff @angle:CC_CT_CT 63.0 113.1 # HIS(OL) - angle_coeff @angle:CC_CT_HC 35. 109.5 # - angle_coeff @angle:CC_NA_CC 70. 111.6 # TRP(OL) - angle_coeff @angle:CC_NA_CP 70. 107.30 # HIS(OL) - angle_coeff @angle:CC_NA_CR 70. 120.00 # HIS(OL) - angle_coeff @angle:CC_NA_H~ 35. 120.00 # HIS(OL) - angle_coeff @angle:CC_NB_CP 70. 105.3 # HIS(OL) - angle_coeff @angle:CC_NB_CR 70. 117.0 # HIS(OL) - angle_coeff @angle:CD_C2_CH 63. 114. # PHE(OL) SCH JPC 79,2379 - angle_coeff @angle:CD_CA_CD 85. 120. # PHE(OL) - angle_coeff @angle:CD_CB_CN 85. 116.2 # TRP - angle_coeff @angle:CD_CC_NA 70. 132.8 # TRP(OL) - angle_coeff @angle:CD_CD_CC 85. 120. # TRP(OL) - angle_coeff @angle:CD_CD_CD 85. 120. # PHE(OL) - angle_coeff @angle:CD_CD_CN 85. 120. # TRP(OL) - angle_coeff @angle:CD_CN_NA 70. 132.8 # TRP(OL) - angle_coeff @angle:CD_C~_CD 85. 120. # TYR(OL) GELIN - angle_coeff @angle:CD_C~_OH 70. 120. # TYR(OL) GELIN - angle_coeff @angle:CE_N§_CH 70. 128.8 # GUA,ADE - angle_coeff @angle:CE_N§_CT 70. 128.8 # - angle_coeff @angle:CE_N§_H~ 35. 127.3 # - angle_coeff @angle:CF_CC_NA 70. 105.9 # HIS(OL) - angle_coeff @angle:CF_CF_CF 58.35 112.7 # wlj - angle_coeff @angle:CF_CF_F~ 50. 109.5 # wlj - angle_coeff @angle:CF_NB_CP 70. 105.3 # HIS(OL) - angle_coeff @angle:CF_NB_CR 70. 105.3 # HIS(OL) - angle_coeff @angle:CG_CC_NA 70. 108.75 # HIS(OL) - angle_coeff @angle:CG_CC_NB 70. 109.9 # HIS(OL) - angle_coeff @angle:CG_NA_CN 70. 111.6 # TRP(OL) - angle_coeff @angle:CG_NA_CP 70. 107.3 # HIS(OL) - angle_coeff @angle:CG_NA_CR 70. 107.3 # HIS(OL) - angle_coeff @angle:CG_NA_H~ 35. 126.35 # HIS(OL) - angle_coeff @angle:CH_C2_CH 63.0 112.4 # SUG,LEU - angle_coeff @angle:CH_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:CH_C2_OH 80.0 109.5 # SER,end sugar - angle_coeff @angle:CH_C2_OS 80.0 109.5 # SUG - angle_coeff @angle:CH_C2_SH 50.0 108.6 # CYS - angle_coeff @angle:CH_C2_S~ 50. 114.7 # CYX SCHERAGA JPC 79,1428 - angle_coeff @angle:CH_C7_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CH_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CH_C7_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CH_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CH_C8_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CH_CA_CA 70. 120. # from C2-CA-CA PHE(OL) for SKF8 - angle_coeff @angle:CH_CH_CH 63.0 111.5 # SUG - angle_coeff @angle:CH_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:CH_CH_N~ 80.0 109.7 # ILE JACS 94, 2657 - angle_coeff @angle:CH_CH_N§ 80.0 109.5 # SUG - angle_coeff @angle:CH_CH_OH 80.0 109.5 # THR,end sugar - angle_coeff @angle:CH_CH_OS 80.0 109.5 # SUG - angle_coeff @angle:CH_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:CH_C~_N~ 70. 116.6 # AA(OL) - angle_coeff @angle:CH_C~_O2 65. 117. # AA(OL) SCH JPC 79,2379 - angle_coeff @angle:CH_C~_OH 70. 115. # ACID(OL) SCH JPC 79,2379 - angle_coeff @angle:CH_C~_OS 81. 111.4 # from FK506, SKF8 - angle_coeff @angle:CH_C~_O~ 80. 120.4 # AA(OL) - angle_coeff @angle:CH_NT_C2 51.8 107.2 # " - angle_coeff @angle:CH_NT_C3 51.8 107.2 # " - angle_coeff @angle:CH_NT_CH 51.8 107.2 # " - angle_coeff @angle:CH_NT_H~ 43.2 108.1 # wlj MM3 based - angle_coeff @angle:CH_N~_H~ 38. 118.4 # AA(OL) - angle_coeff @angle:CH_N§_CJ 70. 121.2 # URA,CYT - angle_coeff @angle:CH_N§_CK 70. 128.8 # - angle_coeff @angle:CH_OH_HO 55.0 108.5 # THR(OL),SUG - angle_coeff @angle:CH_OS_CH 100.0 111.8 # SUG(dme based) - angle_coeff @angle:CH_OS_CO 100.0 113.0 # " - angle_coeff @angle:CH_OS_HO 55.0 108.5 # SUG - angle_coeff @angle:CH_OS_P~ 100.0 120.5 # SUG - angle_coeff @angle:CJ_CA_N2 70. 120.1 # CYT - angle_coeff @angle:CJ_CA_NC 70. 121.5 # CYT - angle_coeff @angle:CJ_CJ_N§ 70. 121.2 # CYT - angle_coeff @angle:CJ_CM_CT 85. 119.7 # - angle_coeff @angle:CJ_C~_NA 70. 114.1 # URA - angle_coeff @angle:CJ_C~_O~ 80. 125.3 # URA - angle_coeff @angle:CJ_N§_CT 70. 121.2 # - angle_coeff @angle:CJ_N§_H~ 35. 119.2 # - angle_coeff @angle:CK_NA_CT 70. 128.8 # wlj - angle_coeff @angle:CK_NA_H~ 30. 128.8 # wlj - angle_coeff @angle:CK_N§_CO 70. 128.8 # jtr (12/7/01) - angle_coeff @angle:CK_N§_CT 70. 128.8 # - angle_coeff @angle:CK_N§_H~ 30. 128.8 # - angle_coeff @angle:CM_Br_XB 200. 180.0 # wlj 9/11 halogen bonding - angle_coeff @angle:CM_C=_C= 70. 124.0 # wlj - angle_coeff @angle:CM_C=_CT 70. 124.0 # wlj - angle_coeff @angle:CM_C=_C~ 70. 118.7 # wlj - angle_coeff @angle:CM_C=_HA 35. 120.0 # wlj - angle_coeff @angle:CM_C=_HC 35. 120.0 # wlj - angle_coeff @angle:CM_C=_N= 70. 121.2 # - angle_coeff @angle:CM_C=_NC 70. 121.5 # - angle_coeff @angle:CM_C=_N~ 70. 120.1 # - angle_coeff @angle:CM_CA_N2 70. 120.1 # - angle_coeff @angle:CM_CA_NA 70. 121.5 # copy from above for CytH+ (jtr 5-14-91) - angle_coeff @angle:CM_CA_NC 70. 121.5 # - angle_coeff @angle:CM_CJ_N§ 70. 121.2 # THY - angle_coeff @angle:CM_CM_Br 75. 120.0 # wlj - angle_coeff @angle:CM_CM_CT 70. 124.0 # wlj - angle_coeff @angle:CM_CM_CY 70. 124.0 # hept, copy from CM-CM-CT rcr HIVRT - angle_coeff @angle:CM_CM_CZ 70. 124.0 # wlj - angle_coeff @angle:CM_CM_Cl 75. 121.5 # wlj - angle_coeff @angle:CM_CM_F~ 80. 121.5 # wlj - angle_coeff @angle:CM_CM_H4 35. 119.7 # - angle_coeff @angle:CM_CM_HA 35. 120.0 # wlj - angle_coeff @angle:CM_CM_HC 35. 120.0 # wlj - angle_coeff @angle:CM_CM_NA 70. 121.2 # copy from above for CytH+ (jtr 5-14-91) - angle_coeff @angle:CM_CM_N§ 70. 121.2 # - angle_coeff @angle:CM_CM_OH 70. 123. # wlj - angle_coeff @angle:CM_CM_OS 70. 123. # wlj - angle_coeff @angle:CM_CT_CA 40.0 109.5 # hept, copy from CA-CT-CA rcr HIVRT - angle_coeff @angle:CM_CT_CM 63. 112.4 # mwm - angle_coeff @angle:CM_CT_CT 63.0 111.1 # " wlj - angle_coeff @angle:CM_CT_F~ 50. 109.5 # wlj - angle_coeff @angle:CM_CT_HC 35. 109.5 # - angle_coeff @angle:CM_CY_CY 63. 114. # hept, copy from CA-CT-CT rcr HIVRT - angle_coeff @angle:CM_CY_HC 35. 109.5 # hept, copy from CM-CT-HC rcr HIVRT - angle_coeff @angle:CM_CZ_CZ 160. 180. # wlj - angle_coeff @angle:CM_CZ_NZ 150. 180. # wlj - angle_coeff @angle:CM_Cl_XC 200. 180.0 # wlj 9/11 - angle_coeff @angle:CM_C~_NA 70. 114.1 # THY - angle_coeff @angle:CM_C~_N~ 70. 115.5 # wlj - angle_coeff @angle:CM_C~_O~ 80. 125.3 # THY - angle_coeff @angle:CM_C°_CM 160. 180. # wlj 9/06 - angle_coeff @angle:CM_C°_O~ 160. 180. # wlj 9/06 - angle_coeff @angle:CM_I~_XI 200. 180.0 # wlj 9/11 - angle_coeff @angle:CM_NA_H~ 35. 119.2 # copy from above for CytH+ (jtr 5-14-91) - angle_coeff @angle:CM_NC_CB 70. 112.2 # GUA - angle_coeff @angle:CM_NZ_NZ 100. 180.0 # wlj diazo - angle_coeff @angle:CM_N~_H~ 35. 119.8 # wlj - angle_coeff @angle:CM_N§_CO 70. 121.2 # jtr 12/11/01 - angle_coeff @angle:CM_N§_CT 70. 121.2 # - angle_coeff @angle:CM_N§_H~ 35. 119.2 # - angle_coeff @angle:CM_OH_HO 35. 109.0 # wlj - angle_coeff @angle:CM_OS_CA 75. 111.0 # hept, copy from CT-S -CT rcr HIVRT - angle_coeff @angle:CN_CA_HA 35. 120.0 # - angle_coeff @angle:CN_NA_CW 70. 111.6 # TRP(OL) - angle_coeff @angle:CN_NA_H~ 35. 123.1 # TRP - angle_coeff @angle:CO_CT_CT 58.35 112.7 # " : CT-CT-CT - wd 6/95 Glucose - angle_coeff @angle:CO_CT_HC 37.5 110.7 # " : CT-CT-HC - wd 6/95 Glucose - angle_coeff @angle:CO_CT_OH 50. 109.5 # " : CT-CT-OH - wd 6/95 Glucose - angle_coeff @angle:CO_OH_HO 55. 108.5 # " : CT-OH-HO - wd 6/95 Glucose - angle_coeff @angle:CO_OS_CT 60. 109.5 # " : CT-OS-CT - wd 6/95 Glucose - angle_coeff @angle:CP_C!_C= 63. 123.8 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_C!_CA 63. 120.5 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_C!_NA 63. 117.2 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_C!_NC 63. 116.8 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_CM_HC 35. 123.3 # - angle_coeff @angle:CP_CS_C! 63. 123.6 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_CS_HA 35. 123.1 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_CT_HC 35.0 109.5 # JT-R 2014/04: thiophenes - angle_coeff @angle:CP_NA_H~ 35. 126.35 # HIS(OL) - angle_coeff @angle:CP_NT_CT 50.0 116.0 # JT-R 2014/04 aminothiophenes, from wlj anilines 9/06 - angle_coeff @angle:CP_NT_H~ 35.0 116.0 # JT-R 2014/04 aminothiophenes, from wlj anilines 9/06 - angle_coeff @angle:CP_OH_HO 35. 109.0 # JT-R 2014/04 hydroxy thiophene - angle_coeff @angle:CP_OS_CT 60. 114.0 # JT-R 2014/04 methoxy thiophene MP2/aug-cc-pVTZ - angle_coeff @angle:CP_SA_CP 70. 92.2 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_SA_NB 70. 92.2 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_SH_HS 60. 96.0 # JT-R 2014/04 thiophene thiol MP2/aug-cc-pVTZ - angle_coeff @angle:CP_S~_CT 60. 99.9 # JT-R 2014/04 thiophene thioethers MP2/aug-cc-pVTZ - angle_coeff @angle:CQ_N2_H~ 35. 120. # wlj - angle_coeff @angle:CQ_NC_C! 70. 118.6 # MKD synonym for CA-NC-CQ - angle_coeff @angle:CQ_NC_CQ 70. 118.6 # wlj 1,3,5-triazine - angle_coeff @angle:CQ_NC_DM 5. 119.8 # wlj - angle_coeff @angle:CQ_NC_NC 70. 118.2 # MKD MP2(full)/6-311G(d,p) - angle_coeff @angle:CQ_N~_H~ 35. 118.0 # wlj - angle_coeff @angle:CR_C!_NA 63. 114.3 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:CR_C!_NC 70. 116.6 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:CR_CS_CW 70. 110.4 # wlj - angle_coeff @angle:CR_NA_CT 70. 126.2 # MKD MP2/6-311G(d,p) - angle_coeff @angle:CR_NA_H~ 35. 124.00 # HIS(OL) - angle_coeff @angle:CR_NA_NB 56. 113.1 # " - angle_coeff @angle:CR_NB_CB 70. 110.0 # wlj - angle_coeff @angle:CR_NB_CR 70. 110.0 # JT-R thiadiazoles - angle_coeff @angle:CR_NB_CV__1 70. 104.0 # wlj ai purine 6/14 - angle_coeff @angle:CR_NB_CV__2 70. 110.0 # HIS(OL) wlj 1/97 - angle_coeff @angle:CR_NB_CW 70. 110.0 # - angle_coeff @angle:CR_NB_DM 10.0 125. # wlj - angle_coeff @angle:CR_NB_NB 70. 109.0 # wlj 12/06 - angle_coeff @angle:CR_NB_OA 70. 107.3 # JT-R oxatriazoles - angle_coeff @angle:CR_NB_SA 70. 110.8 # JT-R thiatriazole - angle_coeff @angle:CR_NC_CQ 70. 111.0 # wlj - angle_coeff @angle:CR_OA_CR 70. 107.0 # wlj 12/06 - angle_coeff @angle:CR_OS_CB 70. 106.5 # wlj furan - angle_coeff @angle:CR_OS_CR 70. 107.0 # wlj 12/06 - angle_coeff @angle:CR_OS_CW 70. 104.0 # " - angle_coeff @angle:CR_OS_DM 10.0 125. # wlj - angle_coeff @angle:CR_SA_CR 70. 92.2 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CR_SA_NB 70. 85.7 # JT-R thiatriazoles - angle_coeff @angle:CR_SY_CT 62.0 102.0 # - angle_coeff @angle:CR_S~_CB 74. 97.0 # wlj - angle_coeff @angle:CR_S~_CW 74. 90.0 # wlj - angle_coeff @angle:CR_S~_DM 10.0 130. # wlj - angle_coeff @angle:CS_C!_NA 63. 116.8 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:CS_C!_NC 63. 117.0 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:CS_CB_CA 85. 134.9 # - angle_coeff @angle:CS_CB_CC 85. 108.8 # - angle_coeff @angle:CS_CB_CD 85. 134.9 # - angle_coeff @angle:CS_CB_CN 85. 108.8 # - angle_coeff @angle:CS_CP_C! 63. 127.7 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CS_CP_C= 70. 128.5 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ - angle_coeff @angle:CS_CP_CM 70. 128.5 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ - angle_coeff @angle:CS_CP_CT 70. 128.5 # JT-R 2014/04 - angle_coeff @angle:CS_CP_CY 70. 128.4 # JT-R 2014/04 cyclopropyl thiophene MP2/aug-cc-pVTZ - angle_coeff @angle:CS_CP_HA 35. 128.2 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CS_CP_NT 70. 128.6 # JT-R 2014/04 amino thiophene MP2/aug-cc-pVTZ - angle_coeff @angle:CS_CP_OS 60. 128.0 # JT-R 2014/04 methoxy thiophene MP2/aug-cc-pVTZ - angle_coeff @angle:CS_CP_SH 65. 127.1 # JT-R 2014/04 thiophene thiol MP2/aug-cc-pVTZ - angle_coeff @angle:CS_CP_S~ 65. 127.1 # JT-R 2014/04 thiophene thioethers MP2/aug-cc-pVTZ - angle_coeff @angle:CS_CR_NA 70. 106.2 # wlj - angle_coeff @angle:CS_CR_NC 70. 127.7 # wlj - angle_coeff @angle:CS_CS_C! 70. 127.5 # " - angle_coeff @angle:CS_CS_CP 70. 112.3 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CS_CS_HA 35. 127.5 # " - angle_coeff @angle:CS_CT_CT 63.0 115.6 # wlj - angle_coeff @angle:CS_CT_HC 35. 109.5 # wlj - angle_coeff @angle:CS_CU_CT 70. 129.4 # MKD MP2(full)/6-311G(d,p) - 3-methylisoxazole - angle_coeff @angle:CS_CW_C! 70. 132.1 # " - angle_coeff @angle:CS_CW_CA 70. 132.1 # wlj/nm - angle_coeff @angle:CS_CW_CT 70. 134.0 # JT-R 2014/04 - angle_coeff @angle:CS_CW_HA 35. 132.1 # " - angle_coeff @angle:CS_CW_NS 70. 107.7 # MKD synonym for CS-CW-NA - angle_coeff @angle:CS_CW_NT 60. 130.5 # JT-R 2014/04 amino pyrrole MP2/aug-cc-pVTZ - angle_coeff @angle:CS_C~_O~ 80. 128.2 # wlj - angle_coeff @angle:CS_NZ_NZ 100. 180.0 # wlj diazo - angle_coeff @angle:CS_N~_H~ 35. 119.8 # wlj - angle_coeff @angle:CT_Br_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CT_Br_XB 200. 180.0 # wlj 9/11 halogen bonding - angle_coeff @angle:CT_C+_CT 172.8 120.0 # wlj JACS 94, 4632 (1972) - angle_coeff @angle:CT_C+_HC 144.0 120.0 # wlj " - angle_coeff @angle:CT_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:CT_C7_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_C7_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_C7_CT 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_C8_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_C8_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_C8_CT 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_CA_NA 70. 120.00 # Added DSM (from CT-CC-NA) - angle_coeff @angle:CT_CC_CV 70. 120.00 # HIS(OL) - angle_coeff @angle:CT_CC_CW 70. 120.00 # HIS(OL) - angle_coeff @angle:CT_CC_NA 70. 120.00 # HIS(OL) - angle_coeff @angle:CT_CC_NB 70. 120.00 # HIS(OL) - angle_coeff @angle:CT_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:CT_CM_C= 70. 124.0 # mwm - angle_coeff @angle:CT_CM_CT 70. 130.0 # wlj - angle_coeff @angle:CT_CM_HC 35. 117.0 # wlj - angle_coeff @angle:CT_CO_HC 37.5 110.7 # " : CT-CT-HC - wd 6/95 Glucose - angle_coeff @angle:CT_CO_N§ 50. 109.5 # jtr (12/7/01) - angle_coeff @angle:CT_CO_OH 50. 109.5 # " : CT-CT-OH - wd 6/95 Glucose - angle_coeff @angle:CT_CS_CW 70. 125. # - angle_coeff @angle:CT_CT_Br 69. 110.0 # wlj - angle_coeff @angle:CT_CT_C+ 63.0 105.0 # wlj - angle_coeff @angle:CT_CT_CT 58.35 112.7 # CHARMM 22 parameter file - angle_coeff @angle:CT_CT_CZ 58.35 112.7 # wlj - angle_coeff @angle:CT_CT_Cl 69. 109.8 # wlj - from MM2 - angle_coeff @angle:CT_CT_F~ 50. 109.5 # PAK F-CT-HC (emd 5-09-94) - angle_coeff @angle:CT_CT_HC 37.5 110.7 # CHARMM 22 - angle_coeff @angle:CT_CT_I~ 75. 112.0 # wlj - angle_coeff @angle:CT_CT_N2 80.0 111.2 # ARG JCP 76, 1439 - angle_coeff @angle:CT_CT_N3 80.0 111.2 # LYS(OL) JCP 76, 1439 - angle_coeff @angle:CT_CT_NC 65. 109.0 # wlj azide - angle_coeff @angle:CT_CT_NE 70. 109.5 # MKD - angle_coeff @angle:CT_CT_NM 80.0 109.7 # ALA JACS 94, 2657 - angle_coeff @angle:CT_CT_NO 63. 111.1 # wlj nitro - angle_coeff @angle:CT_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:CT_CT_NY 80.0 111.2 # jtr: neutral ARG - angle_coeff @angle:CT_CT_N~ 80.0 109.7 # ALA JACS 94, 2657 - angle_coeff @angle:CT_CT_N§ 50. 109.5 # - angle_coeff @angle:CT_CT_OH 50. 109.5 # - angle_coeff @angle:CT_CT_OS 50. 109.5 # - angle_coeff @angle:CT_CT_P+ 43. 109.5 # wlj 9/97 - angle_coeff @angle:CT_CT_P~ 43. 109.5 # " - angle_coeff @angle:CT_CT_SH 50.0 108.6 # CYS - angle_coeff @angle:CT_CT_SY 50.0 108.6 # - angle_coeff @angle:CT_CT_SZ 50.0 108.6 # - angle_coeff @angle:CT_CT_Si 40. 114.0 # wlj fit to expt - angle_coeff @angle:CT_CT_S~ 50. 114.7 # CYX SCHERAGA JPC 79,1428 - angle_coeff @angle:CT_CV_CW 70. 130.7 # jtr: HIE CB-CG-CD2 - angle_coeff @angle:CT_CW_CV 70. 130.7 # jtr: HID CB-CG-CD2 - angle_coeff @angle:CT_CW_CW 70. 120.00 # - angle_coeff @angle:CT_CW_NA 70. 121.6 # wlj - angle_coeff @angle:CT_CW_OA 70. 116.6 # JT-R 2014/04 MP2/aug-cc-pVTZ - changed from 12.16 wlj - angle_coeff @angle:CT_CX_CX 70. 130.7 # jtr: HIP CB-CG-CD2 - angle_coeff @angle:CT_CX_NA 70. 121.6 # jtr - copy from CT-CW-NA for HIP - angle_coeff @angle:CT_CY_CT 35. 114.3 # " - angle_coeff @angle:CT_CY_O^__1 37.5 114.0 # " - angle_coeff @angle:CT_CY_O^__2 37.5 117.2 # " - angle_coeff @angle:CT_CZ_CZ 150. 180. # do 11/98 - JPOC, 9, 191(1996) - angle_coeff @angle:CT_CZ_NZ 150. 180. # wlj - angle_coeff @angle:CT_Cl_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CT_Cl_XC 200. 180.0 # wlj 9/11 - angle_coeff @angle:CT_C~_Br 75. 109.0 # wlj - angle_coeff @angle:CT_C~_CA 70. 116. # wlj - angle_coeff @angle:CT_C~_CT 70. 116. # wlj 7/96 - angle_coeff @angle:CT_C~_Cl 75. 109.0 # wlj - angle_coeff @angle:CT_C~_C~ 80. 117.2 # (JP 1-6-91) SKF8 - angle_coeff @angle:CT_C~_HC 35. 115.0 # wlj - angle_coeff @angle:CT_C~_NE 70. 105.8 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:CT_C~_NM 70. 116.6 # - angle_coeff @angle:CT_C~_N~ 70. 116.6 # - angle_coeff @angle:CT_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 - angle_coeff @angle:CT_C~_OH 70. 108. # RCOOH wlj 2/15/95 - angle_coeff @angle:CT_C~_O~ 80. 120.4 # - angle_coeff @angle:CT_C~_S= 70. 123.0 # wlj mod 9/08 - angle_coeff @angle:CT_F~_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CT_HC_DM 37.5 109.47 # wlj - angle_coeff @angle:CT_HC_HC 0. 37.0 # wlj - angle_coeff @angle:CT_I~_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CT_I~_XI 200. 180.0 # wlj 9/11 - angle_coeff @angle:CT_N2_CT 50. 118. # - angle_coeff @angle:CT_N2_H3 35. 118.4 # ARG(OL) - angle_coeff @angle:CT_N2_H~ 35. 118.4 # - angle_coeff @angle:CT_N3_CT 50. 113.0 # proline j.phys chem 1979 p 2361 - angle_coeff @angle:CT_N3_H3 35. 109.5 # LYS - angle_coeff @angle:CT_NC_NC 70. 117.0 # wlj azo - angle_coeff @angle:CT_NC_NZ 70. 120.0 # wlj azide - angle_coeff @angle:CT_NC_ON 70. 114.0 # wlj nitroso - angle_coeff @angle:CT_NE_CT 70. 123.2 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:CT_NE_C~ 70. 112.5 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:CT_NM_CT 50. 118. # PRO(OL) - angle_coeff @angle:CT_NO_ON 80. 117.5 # wlj nitro - angle_coeff @angle:CT_NT_C2 51.8 107.2 # " - angle_coeff @angle:CT_NT_C3 51.8 107.2 # " - angle_coeff @angle:CT_NT_CH 51.8 107.2 # " - angle_coeff @angle:CT_NT_CT 51.8 107.2 # wlj - MM3 based JACS 112, 8314 (90) - angle_coeff @angle:CT_NT_H~ 35.0 109.5 # - angle_coeff @angle:CT_NT_SY 50.0 108.6 # bhap, copy from CT-CT-SY rcr HIVRT - angle_coeff @angle:CT_NY_H~ 35. 109.5 # jtr: neutral ARG - angle_coeff @angle:CT_NZ_CZ 150. 180. # wlj 10/04 " - angle_coeff @angle:CT_N~_CT 50. 118. # PRO(OL) DETAR JACS 99,1232 - angle_coeff @angle:CT_N~_H~ 38. 118.4 # - angle_coeff @angle:CT_OH_DM 10.0 109.47 # wlj - angle_coeff @angle:CT_OH_HO 55. 108.5 # - angle_coeff @angle:CT_OH_P~ 100. 120.5 # jtr 12/10/01 - angle_coeff @angle:CT_OS_CA 75. 111.0 # wlj 9/97 - angle_coeff @angle:CT_OS_CM 75. 111.0 # wlj - angle_coeff @angle:CT_OS_CT 60. 109.5 # - angle_coeff @angle:CT_OS_DM 10.0 109.47 # wlj - angle_coeff @angle:CT_OS_P~ 100. 120.5 # - angle_coeff @angle:CT_OS_Si 40. 121.0 # wlj - angle_coeff @angle:CT_P+_CT 45. 109.5 # " AMBER OS-P-OS - angle_coeff @angle:CT_P~_O2 45.0 109.5 # wlj 11/95 - angle_coeff @angle:CT_P~_OS 45.0 109.5 # wlj 11/95 - angle_coeff @angle:CT_P~_O~ 45.0 109.5 # wlj 11/95 - angle_coeff @angle:CT_SH_DM 10.0 109.47 # wlj - angle_coeff @angle:CT_SH_HS 44. 96.0 # CYS(OL) - angle_coeff @angle:CT_SH_LP 150. 96.7 # - angle_coeff @angle:CT_SY_CT 62.0 102.0 # - angle_coeff @angle:CT_SY_F~ 62.0 96.1 # wlj 9/19 MP2/6-311+Gdp - angle_coeff @angle:CT_SY_OY 74.0 110.5 # wlj 9/19 - angle_coeff @angle:CT_SZ_CT 62.0 96.0 # - angle_coeff @angle:CT_Si_CT 37. 112.5 # wlj fit to expt - angle_coeff @angle:CT_Si_OH 60. 107.0 # wlj - angle_coeff @angle:CT_Si_OS 60. 105.0 # wlj - angle_coeff @angle:CT_Si_Si 40. 112.0 # wlj - angle_coeff @angle:CT_S~_CT 62. 98.9 # MET(OL) - angle_coeff @angle:CT_S~_DM 10.0 109.47 # wlj - angle_coeff @angle:CT_S~_LP 150. 96.7 # - angle_coeff @angle:CT_S~_S~ 68. 103.7 # CYX(OL) SCHERAGA JPC 79,1428 - angle_coeff @angle:CU_CA_HA 35. 128.2 # " - angle_coeff @angle:CU_CS_CW 70. 103.8 # " - angle_coeff @angle:CU_CZ_NZ 150. 180. # wlj - angle_coeff @angle:CU_NB_NA 70. 104.1 # " - angle_coeff @angle:CU_NB_NX 70. 104.1 # MKD synonym for CU-NB-NA - angle_coeff @angle:CU_NB_OS 70. 105.3 # " - angle_coeff @angle:CU_N~_H~ 35. 119.8 # wlj - angle_coeff @angle:CV_C!_NC 70. 116.6 # wlj 6/13 - angle_coeff @angle:CV_CA_NC 70. 120.0 # wlj 6/14 ai - angle_coeff @angle:CV_CA_N~ 70. 122.0 # wlj 6/14 ai - angle_coeff @angle:CV_CB_NA 70. 106.2 # wlj - angle_coeff @angle:CV_CB_NC 70. 126.0 # wlj 6/14 ai purine - angle_coeff @angle:CV_CC_NA 70. 120.00 # HIS(OL) - angle_coeff @angle:CV_CT_CT 63.0 114.0 # jtr: HIE CA-CB-CG - angle_coeff @angle:CV_CT_HC 35.0 109.5 # jtr: HIE HB-CB-CG - angle_coeff @angle:CV_CW_NA__1 70. 106.3 # wlj " " imidazole - angle_coeff @angle:CV_CW_NA__2 70. 103.6 # wlj 6/13 - angle_coeff @angle:CV_CW_OA 70. 108.0 # " - angle_coeff @angle:CV_CW_OS 70. 108.0 # " - angle_coeff @angle:CV_C~_NA 70. 111.3 # GUA - angle_coeff @angle:CV_C~_O~ 80. 125.0 # GUA - angle_coeff @angle:CV_NB_NB 70. 109.3 # wlj 6/13 - angle_coeff @angle:CV_NB_OA 70. 110.3 # wlj 6/13 - angle_coeff @angle:CV_NB_SA 70. 113.3 # JT-R thiadiazoles - angle_coeff @angle:CW_C!_NA 70. 116.4 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:CW_C!_NC 70. 117.1 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:CW_C=_C= 35. 106.0 # wlj - angle_coeff @angle:CW_CC_NA 70. 120.00 # HIS(OL) - angle_coeff @angle:CW_CC_NB 70. 120.00 # HIS(OL) - angle_coeff @angle:CW_CS_C! 70. 125.7 # " - angle_coeff @angle:CW_CS_CS 70. 107.3 # " - angle_coeff @angle:CW_CS_CW 70. 103.8 # " - angle_coeff @angle:CW_CS_HA 35. 125.7 # " - angle_coeff @angle:CW_CT_CT 63.0 114.0 # jtr: HID CA-CB-CG - angle_coeff @angle:CW_CT_C~ 63.0 111.0 # MKD MP2/6-311G(d,p) - angle_coeff @angle:CW_CT_HC 35.0 109.5 # jtr: HID HB-CB-CG - angle_coeff @angle:CW_CT_S~ 50. 114.7 # wlj - angle_coeff @angle:CW_CV_C! 70. 125.7 # " - angle_coeff @angle:CW_CV_NB__1 70. 111.0 # wlj " " " - angle_coeff @angle:CW_CV_NB__2 70. 108.7 # wlj 6/13 - angle_coeff @angle:CW_CW_NA 70. 120.0 # - angle_coeff @angle:CW_CW_NB 70. 120.0 # - angle_coeff @angle:CW_C~_O~ 80. 120.4 # bhap, copy from CA-C -O rcr HIVRT - angle_coeff @angle:CW_NA_CR 70. 109.8 # wlj " " " - angle_coeff @angle:CW_NA_CT 70. 124.00 # wlj - angle_coeff @angle:CW_NA_CW 70. 109.8 # wlj " " " " - angle_coeff @angle:CW_NA_H~ 35. 124.00 # JT-R 2014/04 changed back from 129.2 wlj 6/13 - angle_coeff @angle:CW_NB_NA 70. 104.1 # " - angle_coeff @angle:CW_NS_CT 70. 124.00 # MKD synonym for CW-NA-CT - angle_coeff @angle:CW_NS_CW 70. 109.8 # MKD synonym for CW-NA-CW - angle_coeff @angle:CW_NX_C! 63. 125.2 # MKD synonym for C!-NA-CW - angle_coeff @angle:CW_NX_CW 70. 109.8 # MKD synonym for CW-NA-CW - angle_coeff @angle:CW_N~_H~ 35. 119.8 # wlj - angle_coeff @angle:CW_OA_CW 70. 107.4 # JT-R 2014/04 furan MP2/aug-cc-pVTZ was 70,106.5 wlj - angle_coeff @angle:CW_OA_NB 70. 108.9 # " - angle_coeff @angle:CW_OS_CB 70. 106.5 # wlj furan - angle_coeff @angle:CW_OS_DM 10.0 125. # wlj - angle_coeff @angle:CW_S~_CB 74. 97.0 # wlj - angle_coeff @angle:CW_S~_CW 74. 97.0 # wlj - angle_coeff @angle:CW_S~_DM 10.0 130. # wlj - angle_coeff @angle:CX_CT_CT 63.0 114.0 # jtr: HIP CA-CB-CG - angle_coeff @angle:CX_CT_HC 35.0 109.5 # jtr: HIP HB-CB-CG - angle_coeff @angle:CX_CX_NA 70. 106.3 # jtr - copy from CV-CW-NA for HIP - angle_coeff @angle:CX_NA_CR 70. 109.8 # jtr - copy from CW-NA-CR for HIP - angle_coeff @angle:CX_NA_H~ 35. 124.00 # jtr HIP - angle_coeff @angle:CY_CM_HC 35. 135.0 # wlj - angle_coeff @angle:CY_CT_HC 37.5 110.7 # " - angle_coeff @angle:CY_CW_OA 70. 116.6 # JT-R 2014/04 MP2/aug-cc-pVTZ - changed from 12.16 wlj - angle_coeff @angle:CY_CY_CA 37.5 121.3 # " - angle_coeff @angle:CY_CY_CP 37.5 121.3 # " - angle_coeff @angle:CY_CY_CT 37.5 117.2 # " - angle_coeff @angle:CY_CY_CY 30.0 83.0 # " - angle_coeff @angle:CY_CY_CZ 65. 120.0 # wlj 6/23 - angle_coeff @angle:CY_CY_C^ 63. 85.0 # " - angle_coeff @angle:CY_CY_HC 37.5 117.2 # cyclopropanes - wlj 10/97 - angle_coeff @angle:CY_CY_NT 37.5 117.2 # nev, copy from CY-CY-CT rcr HIVRT - angle_coeff @angle:CY_CY_N^ 80. 89.0 # small rings - wlj - angle_coeff @angle:CY_CY_N~ 37.5 126.0 # " - angle_coeff @angle:CY_CY_O^ 50. 90.0 # " - angle_coeff @angle:CY_CY_S~ 55. 128.0 # " - angle_coeff @angle:CY_CZ_CZ 150. 180.0 # " - angle_coeff @angle:CY_C^_O~ 80. 134.0 # " - angle_coeff @angle:CY_N^_CT 50. 126.0 # " - angle_coeff @angle:CY_N^_C^ 50. 94.0 # " - angle_coeff @angle:CY_N~_C~ 55. 128.0 # " - angle_coeff @angle:CY_N~_H~ 40. 113.0 # " - angle_coeff @angle:CY_O^_CY 60. 90.0 # " - angle_coeff @angle:CY_S~_CT 62. 94.0 # " - angle_coeff @angle:CZ_C=_HC 35. 120.0 # wlj - angle_coeff @angle:CZ_CM_HC 35. 120.0 # wlj - angle_coeff @angle:CZ_CY_HC 35. 116.0 # " - angle_coeff @angle:CZ_C~_O~ 80. 123.0 # - angle_coeff @angle:CZ_S~_CT 65. 100.0 # wlj 9/06 - angle_coeff @angle:C^_N^_CT 55. 127.0 # " - angle_coeff @angle:Cl_CM_HC 60. 114.0 # wlj - angle_coeff @angle:Cl_CT_Cl 78. 111.7 # " Tet 31, 1971 (75) - angle_coeff @angle:Cl_Si_CT 35. 110.5 # wlj - angle_coeff @angle:C|_C=_CM 70. 124.0 # wlj - angle_coeff @angle:C|_C=_CT 70. 124.0 # wlj - angle_coeff @angle:C|_C=_HC 35. 120.0 # wlj - angle_coeff @angle:C|_C|_C= 70. 124.0 # wlj - angle_coeff @angle:C|_C|_CT 70. 124.0 # wlj - angle_coeff @angle:C|_C|_CZ 70. 124.0 # wlj - angle_coeff @angle:C|_C|_C| 70. 124.0 # wlj - angle_coeff @angle:C|_C|_HC 35. 120.0 # wlj - angle_coeff @angle:C~_C2_C2 63.0 112.4 # GLU - angle_coeff @angle:C~_C2_CH 63.0 112.4 # ASP - angle_coeff @angle:C~_C2_NT 80.0 111.2 # GLY JCP 76, 1439 - angle_coeff @angle:C~_C2_N~ 80.0 110.3 # GLY WORK DONE ON 6/23/82 - angle_coeff @angle:C~_CA_CA 85. 120. # TYR(OL) - angle_coeff @angle:C~_CA_CT 70. 119.7 # wlj - angle_coeff @angle:C~_CA_HA 35. 120.0 # - angle_coeff @angle:C~_CA_NC 70. 120.0 # wlj - angle_coeff @angle:C~_CB_CB 85. 119.2 # GUA - angle_coeff @angle:C~_CB_CW 70. 130. # wlj - angle_coeff @angle:C~_CB_NB 70. 130. # GUA - angle_coeff @angle:C~_CB_NC 70. 120.0 # wlj - angle_coeff @angle:C~_CD_CD 85. 120. # TYR(OL) - angle_coeff @angle:C~_CH_C2 63.0 111.1 # AA - angle_coeff @angle:C~_CH_C3 63.0 111.1 # ALA - angle_coeff @angle:C~_CH_CH 63.0 111.1 # ILE - angle_coeff @angle:C~_CH_NT 80.0 109.7 # AA - angle_coeff @angle:C~_CH_N~ 63.0 110.1 # AA WORK DONE ON 6/23/82 - angle_coeff @angle:C~_CJ_CJ 85. 120.7 # URA - angle_coeff @angle:C~_CM_C3 85. 119.7 # THY - angle_coeff @angle:C~_CM_CJ 85. 120.7 # THY - angle_coeff @angle:C~_CM_CM 85. 120.7 # - angle_coeff @angle:C~_CM_CT 70. 119.7 # - angle_coeff @angle:C~_CM_CY 70. 119.7 # hept, copy from C -CM-CT rcr HIVRT - angle_coeff @angle:C~_CM_F~ 80. 121.5 # wlj - angle_coeff @angle:C~_CM_HA 35. 119.7 # - angle_coeff @angle:C~_CM_HC 35. 119.7 # - angle_coeff @angle:C~_CS_CW 70. 130. # wlj - angle_coeff @angle:C~_CT_Br 69. 109.8 # wlj - angle_coeff @angle:C~_CT_C2 63. 111.1 # Added DSM (from C3-CT-C ) - angle_coeff @angle:C~_CT_CT 63.0 111.1 # AA - angle_coeff @angle:C~_CT_Cl 69. 109.8 # wlj - angle_coeff @angle:C~_CT_C~ 63.0 111.1 # lac, copy from C -CT-CT rcr HIVRT - angle_coeff @angle:C~_CT_F~ 50. 109.5 # bhap, copy from CT-CT-F rcr HIVRT - angle_coeff @angle:C~_CT_HC 35. 109.5 # - angle_coeff @angle:C~_CT_N3 80.0 111.2 # Amino terminal residues - angle_coeff @angle:C~_CT_NC 63.0 110.1 # wlj - angle_coeff @angle:C~_CT_NE 70. 102.8 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:C~_CT_NT 80.0 111.2 # wlj - angle_coeff @angle:C~_CT_N~ 63.0 110.1 # AA WORK DONE ON 6/23/82 - angle_coeff @angle:C~_CT_OS 50. 109.5 # lac, copy from CT-CT-OS rcr HIVRT - angle_coeff @angle:C~_CV_CB 85. 119.2 # wlj - angle_coeff @angle:C~_CV_NB 70. 130. # GUA - angle_coeff @angle:C~_CW_CS 85. 120. # bhap, copy from C -CA-CA rcr HIVRT - angle_coeff @angle:C~_CW_NA 85. 120. # bhap, copy from C -CA-CA rcr HIVRT - angle_coeff @angle:C~_CZ_CZ 160. 180. # wlj - angle_coeff @angle:C~_CZ_NZ 150. 180. # wlj - angle_coeff @angle:C~_C~_N~ 70. 116.6 # (JP 1-5-91) SKF8 - angle_coeff @angle:C~_C~_O~ 80. 121.4 # ketone (JP 1-5-91) SKF8 - angle_coeff @angle:C~_N=_C= 70. 120.5 # imine - check - angle_coeff @angle:C~_NA_C! 70. 126.6 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C~_NA_CA 70. 125.2 # GUA - angle_coeff @angle:C~_NA_CM 70. 121.6 # copy from above for CytH+ (jtr 5-14-91) - angle_coeff @angle:C~_NA_C~ 70. 126.4 # URA - angle_coeff @angle:C~_NA_H~ 35. 116.8 # GUA,URA(2) - angle_coeff @angle:C~_NC_C= 70. 120.5 # CYT - angle_coeff @angle:C~_NC_CA 70. 120.5 # CYT - angle_coeff @angle:C~_NC_CT 70. 120.5 # imine - check - angle_coeff @angle:C~_NE_C~ 70. 112.1 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:C~_NM_CT 50. 121.9 # - angle_coeff @angle:C~_NT_CT 63.0 111.1 # bhap, copy from C -CT-CT rcr HIVRT - angle_coeff @angle:C~_NZ_NZ 100. 180.0 # wlj diazo - angle_coeff @angle:C~_N~_C2 50. 121.9 # PRO(OL) - angle_coeff @angle:C~_N~_C3 50. 121.9 # TEST!!!!!!!! - angle_coeff @angle:C~_N~_CA 50. 121.9 # wlj - angle_coeff @angle:C~_N~_CH 50. 121.9 # AA(OL) - angle_coeff @angle:C~_N~_CQ 70. 125.2 # wlj - angle_coeff @angle:C~_N~_CT 50. 121.9 # - angle_coeff @angle:C~_N~_C~ 70. 126.4 # wlj - angle_coeff @angle:C~_N~_DM 10.0 109.5 # wlj - angle_coeff @angle:C~_N~_H2 35. 120. # GLN,ASN ** - angle_coeff @angle:C~_N~_H~ 35. 119.8 # AA(OL) - angle_coeff @angle:C~_N~_OH 46. 115.7 # wlj - angle_coeff @angle:C~_N~_OS 70. 108.6 # " - angle_coeff @angle:C~_N~_S~ 70. 112. # wlj - angle_coeff @angle:C~_N~_Zn 20. 126. # Merz, JACS 113, 8262 (1991) - angle_coeff @angle:C~_N§_CH 70. 117.6 # URA,CYT - angle_coeff @angle:C~_N§_CJ 70. 121.6 # URA,CYT - angle_coeff @angle:C~_N§_CM 70. 121.6 # - angle_coeff @angle:C~_N§_CO 70. 117.6 # jtr 12/11/01 - angle_coeff @angle:C~_N§_CT 70. 117.6 # - angle_coeff @angle:C~_N§_H~ 35. 119.2 # - angle_coeff @angle:C~_OH_HO 35. 113.0 # TYR(PHENOL) HARMONY MEOH - angle_coeff @angle:C~_OS_C2 83. 116.9 # - angle_coeff @angle:C~_OS_C3 83. 116.9 # - angle_coeff @angle:C~_OS_CA 83. 116.9 # wlj - angle_coeff @angle:C~_OS_CH 83. 116.9 # from FK506 C -OS-CZ for SKF8 - angle_coeff @angle:C~_OS_CT 83. 116.9 # " - angle_coeff @angle:C~_O~_DM 35. 113.0 # - angle_coeff @angle:C°_CM_CA 80. 122.0 # wlj 9/06 - angle_coeff @angle:C°_CM_CT 80. 122.0 # wlj 9/06 - angle_coeff @angle:C°_CM_F~ 80. 125.0 # wlj 9/06 - angle_coeff @angle:C°_CM_HC 40. 121.0 # wlj 9/06 - angle_coeff @angle:D3_D3_D3 33. 120.00 # JZV - angle_coeff @angle:D3_D3_DM 33. 120.00 # JZV - angle_coeff @angle:D3_DM_D3 33. 109.47 # JZV - angle_coeff @angle:DM_Br_DM 33. 109.47 # wlj - angle_coeff @angle:DM_C=_C= 2. 90.0 # wlj - angle_coeff @angle:DM_C=_CM 2. 90.0 # wlj - angle_coeff @angle:DM_C=_HC 10. 90.0 # wlj - angle_coeff @angle:DM_CM_C= 2. 90.0 # wlj - angle_coeff @angle:DM_CM_CM 2. 90.0 # wlj - angle_coeff @angle:DM_CM_HC 10. 90.0 # wlj - angle_coeff @angle:DM_CZ_CA 5. 90.0 # wlj - angle_coeff @angle:DM_CZ_CZ 5. 90.0 # wlj - angle_coeff @angle:DM_CZ_HC 5. 90.0 # wlj - angle_coeff @angle:DM_Cl_DM 33. 109.47 # wlj - angle_coeff @angle:DM_D3_DM 33. 120.00 # JZV - angle_coeff @angle:DM_DM_Br 10. 180.0 # wlj - angle_coeff @angle:DM_DM_Cl 10. 180.0 # wlj - angle_coeff @angle:DM_DM_D3 33. 109.47 # JZV - angle_coeff @angle:DM_DM_DM 33. 109.47 # wlj - angle_coeff @angle:DM_DM_F~ 10. 180.0 # wlj - angle_coeff @angle:DM_DM_I~ 10. 180.0 # wlj - angle_coeff @angle:DM_F~_DM 33. 109.47 # wlj - angle_coeff @angle:DM_HA_DM 33. 109.47 # wlj - angle_coeff @angle:DM_HC_DM 33. 109.47 # wlj - angle_coeff @angle:DM_HC_HC 0. 109.47 # wlj - angle_coeff @angle:DM_HO_DM 33. 109.47 # wlj - angle_coeff @angle:DM_HS_DM 33. 109.47 # wlj - angle_coeff @angle:DM_H~_DM 33. 109.47 # wlj - angle_coeff @angle:DM_H~_NT 10. 109.5 # wlj - angle_coeff @angle:DM_I~_DM 33. 109.47 # wlj - angle_coeff @angle:DM_N3_CA 10.0 100. # wlj - angle_coeff @angle:DM_N3_CR 10.0 100. # wlj - angle_coeff @angle:DM_N3_CT 10.0 100. # wlj - angle_coeff @angle:DM_NT_H~ 10.0 100. # wlj - angle_coeff @angle:DM_N~_H~ 10.0 100. # wlj - angle_coeff @angle:DM_OH_DM 5. 109.47 # wlj - angle_coeff @angle:DM_ON_DM 10.0 109.5 # wlj - angle_coeff @angle:DM_OS_DM 5. 109.47 # wlj - angle_coeff @angle:DM_O~_DM 10. 117.0 # - angle_coeff @angle:DM_SH_DM 5. 109.47 # wlj - angle_coeff @angle:DM_S~_DM 5. 109.47 # wlj - angle_coeff @angle:F~_CF_F~ 77. 109.1 # wlj - angle_coeff @angle:F~_CM_F~ 80. 108.0 # wlj - angle_coeff @angle:F~_CM_HC 50. 112.0 # wlj - angle_coeff @angle:F~_CT_F~ 77. 109.1 # PAK F-CT-F (emd 5-09-94) - angle_coeff @angle:F~_C~_CT 80. 111.0 # wlj - angle_coeff @angle:F~_C~_O~ 80. 121.0 # wlj - angle_coeff @angle:F~_Si_CT 35. 110.5 # wlj - angle_coeff @angle:H2_N2_H2 35. 120. # ADE,CYT,GUA,GLN,ASN,ARG - angle_coeff @angle:H3_N2_H3 35. 120. # ADE,CYT,GUA,GLN,ASN,ARG - angle_coeff @angle:H3_N3_H3 35. 109.5 # LYS - angle_coeff @angle:H3_N~_H3 35. 120. # ADE,CYT,GUA,GLN,ASN ** - angle_coeff @angle:H4_CW_NA 35. 120.0 # - angle_coeff @angle:H5_CQ_NC 35. 115.45 # - angle_coeff @angle:HA_CA_CW 35. 126.9 # wlj - pyrrole - angle_coeff @angle:HA_CA_DM 2.0 90. # dummy - angle_coeff @angle:HA_CA_NA 35. 120.0 # - angle_coeff @angle:HA_CA_NB 35. 119.1 # Added DSM (from HC-CM-NA) - angle_coeff @angle:HA_CK_NA 35. 120.0 # wlj - angle_coeff @angle:HA_CK_NB 35. 120.0 # wlj - angle_coeff @angle:HA_CK_N§ 35. 120.0 # - angle_coeff @angle:HA_CM_NA 35. 120.0 # - angle_coeff @angle:HA_CQ_NC 35. 115.45 # - angle_coeff @angle:HA_CR_NA 35. 120.0 # - angle_coeff @angle:HA_CR_NB 35. 120.0 # - angle_coeff @angle:HA_CR_OA 35. 117.0 # " - angle_coeff @angle:HA_CS_CU 35. 128.5 # MKD MP2(full)/6-311G(d,p) - new pyrazole - angle_coeff @angle:HA_CU_CS 35. 129.2 # MKD MP2(full)/6-311G(d,p) - new pyrazole - angle_coeff @angle:HA_CV_CW 35. 128.2 # wlj - angle_coeff @angle:HA_CV_NB 35. 121.7 # wlj 6/13 - angle_coeff @angle:HA_CW_C= 35. 130.7 # wlj - angle_coeff @angle:HA_CW_CA 35. 130.7 # wlj - angle_coeff @angle:HA_CW_CV 35. 132.0 # wlj - imidazole & triazole - angle_coeff @angle:HA_CW_NA 35. 121.6 # wlj - angle_coeff @angle:HA_CX_CX 35. 130.7 # jtr - copy from HA-CW-CV for HIP - angle_coeff @angle:HA_CX_NA 35. 120.0 # jtr: HIP HD2-CD2-NE2 - angle_coeff @angle:HC_C=_C! 35. 119.9 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:HC_C=_CW 35. 122.0 # wlj - angle_coeff @angle:HC_CM_HC 35. 117.0 # wlj - angle_coeff @angle:HC_CM_NA 35. 119.1 # copy from above for CytH+ (jtr 5-14-91) - angle_coeff @angle:HC_CM_N§ 35. 119.1 # - angle_coeff @angle:HC_CO_HC 33. 109.5 # " : HC-CT-HC - wd 6/95 - angle_coeff @angle:HC_CO_N§ 35. 109.5 # - angle_coeff @angle:HC_CS_CB 35. 126.8 # - angle_coeff @angle:HC_CS_CW 35. 126.8 # - angle_coeff @angle:HC_CT_Br 51. 107.6 # wlj - angle_coeff @angle:HC_CT_C+ 35.0 105.0 # wlj - angle_coeff @angle:HC_CT_C2 35. 109.5 # Added DSM (from C -CT-HC) - angle_coeff @angle:HC_CT_CQ 35. 109.5 # MKD synonym for HC-CT-CA - angle_coeff @angle:HC_CT_CU 35. 110.3 # MKD MP2(full)/6-311G(d,p) - 3-methylisoxazole - angle_coeff @angle:HC_CT_CZ 35. 108.5 # wlj - angle_coeff @angle:HC_CT_Cl 51. 107.6 # " see also JACS 121,9198 - angle_coeff @angle:HC_CT_F~ 40. 107.0 # wlj - angle_coeff @angle:HC_CT_HC 33. 107.8 # CHARMM 22 - angle_coeff @angle:HC_CT_I~ 75. 111.0 # wlj - angle_coeff @angle:HC_CT_N2 35. 109.5 # - angle_coeff @angle:HC_CT_N3 35. 109.5 # - angle_coeff @angle:HC_CT_NA 35. 109.5 # copy from above for CytH+ (jtr 5-14-91) - angle_coeff @angle:HC_CT_NC 35. 109.5 # - angle_coeff @angle:HC_CT_NE 35. 109.5 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:HC_CT_NM 35. 109.5 # - angle_coeff @angle:HC_CT_NO 35. 105.0 # wlj nitro - angle_coeff @angle:HC_CT_NT 35. 109.5 # JACS 115, 9620 (93) - angle_coeff @angle:HC_CT_NY 35. 109.5 # jtr: neutral ARG - angle_coeff @angle:HC_CT_NZ 35. 108.5 # wlj 10/04 isonitrile - angle_coeff @angle:HC_CT_N~ 35. 109.5 # - angle_coeff @angle:HC_CT_N§ 35. 109.5 # jtr (12/7/01) - angle_coeff @angle:HC_CT_OH 35. 109.5 # - angle_coeff @angle:HC_CT_OS 35.0 109.5 # SUG - angle_coeff @angle:HC_CT_P+ 41. 109.5 # " - angle_coeff @angle:HC_CT_P~ 41. 109.5 # wlj 11/95 MM3 based JACS 114, 8536 (92) - angle_coeff @angle:HC_CT_SH 35. 109.5 # - angle_coeff @angle:HC_CT_S~ 35. 109.5 # - angle_coeff @angle:HC_CY_CA 35. 114.0 # " - angle_coeff @angle:HC_CY_CP 35. 114.0 # " - angle_coeff @angle:HC_CY_CT 35. 114.3 # " - angle_coeff @angle:HC_CY_C^ 37.5 110.0 # " - angle_coeff @angle:HC_CY_HC 35. 114.3 # " - angle_coeff @angle:HC_CY_NT 35. 114.3 # nev, copy from HC-CY-CT rcr HIVRT - angle_coeff @angle:HC_CY_N^ 35. 111.0 # " - angle_coeff @angle:HC_CY_N~ 35. 108.0 # " - angle_coeff @angle:HC_CY_O^__1 37.5 114.0 # " - angle_coeff @angle:HC_CY_O^__2 37.5 117.2 # " - angle_coeff @angle:HC_CY_S~ 37.5 108.0 # " - angle_coeff @angle:HC_CZ_CZ 112. 180. # do 1/99 - JPOC, 9, 191(1996) - angle_coeff @angle:HC_C~_HC 35. 115.0 # wlj check - angle_coeff @angle:HC_C~_N~ 40. 114. # wlj - angle_coeff @angle:HC_C~_OH 40. 115. # " - angle_coeff @angle:HC_C~_OS 40. 115. # " - angle_coeff @angle:HO_OH_DM 10.0 109.47 # wlj - angle_coeff @angle:HO_OH_P~ 55.0 108.5 # SUG(OL) - angle_coeff @angle:HO_OH_Zn 100. 126. # - angle_coeff @angle:HS_SH_HS 35. 92.07 # - angle_coeff @angle:HS_SH_LP 150. 96.7 # - angle_coeff @angle:H~_N2_CR 35. 120. # MKD MP2(full)/aug-ccpVTZ - aminoimidazol - angle_coeff @angle:H~_N2_H~ 35. 120. # MKD MP2(full)/aug-ccpVTZ - aminoimidazol, changed from 113.0 - angle_coeff @angle:H~_N3_H~ 43.6 109.5 # wlj - angle_coeff @angle:H~_NE_CT 35. 123.2 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:H~_NE_C~ 35. 112.5 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:H~_NT_H~ 43.6 106.4 # wlj MM3 based - angle_coeff @angle:H~_NY_H~ 43.6 106.4 # jtr: neutral ARG - angle_coeff @angle:H~_N~_H~ 35. 120. # ADE,CYT,GUA,GLN,ASN ** - angle_coeff @angle:H~_N~_OH 35. 110.2 # wlj - angle_coeff @angle:H~_N~_SY 100.0 111.0 # - angle_coeff @angle:H~_Si_CA 30. 110.0 # wlj - angle_coeff @angle:H~_Si_CT 28. 110.5 # wlj fit to expt - angle_coeff @angle:H~_Si_H~ 33. 109.0 # wlj fit to expt - angle_coeff @angle:H~_Si_OH 35. 111.0 # wlj - angle_coeff @angle:H~_Si_OS 35. 111.0 # wlj - angle_coeff @angle:H~_Si_Si 25. 110.5 # wlj - angle_coeff @angle:I~_Si_CT 35. 110.5 # wlj - angle_coeff @angle:LP_N=_C! 150.0 120.0 # - angle_coeff @angle:LP_N=_C= 150.0 120.0 # - angle_coeff @angle:LP_N=_CA 150.0 120.0 # - angle_coeff @angle:LP_N=_CM 150.0 120.0 # - angle_coeff @angle:LP_N=_N= 150.0 120.0 # - angle_coeff @angle:LP_NB_CP 150.0 128.0 # - angle_coeff @angle:LP_NB_CR 150.0 128.0 # - angle_coeff @angle:LP_NB_CU 150.0 128.0 # - angle_coeff @angle:LP_NB_CV 150.0 128.0 # - angle_coeff @angle:LP_NB_NH 150.0 128.0 # - angle_coeff @angle:LP_NB_NS 150.0 128.0 # - angle_coeff @angle:LP_NB_NX 150.0 128.0 # - angle_coeff @angle:LP_NB_OA 150.0 128.0 # - angle_coeff @angle:LP_NB_SA 150.0 128.0 # - angle_coeff @angle:LP_NC_C! 150.0 120.0 # - angle_coeff @angle:LP_NC_C= 150.0 120.0 # - angle_coeff @angle:LP_NC_CA 150.0 120.0 # wlj 7/14 - angle_coeff @angle:LP_NC_CB 150.0 120.0 # - angle_coeff @angle:LP_NC_CM 150.0 120.0 # - angle_coeff @angle:LP_NC_CQ 150.0 120.0 # - angle_coeff @angle:LP_NC_CT 150.0 120.0 # - angle_coeff @angle:LP_NC_CZ 150.0 120.0 # - angle_coeff @angle:LP_NC_C° 150.0 120.0 # - angle_coeff @angle:LP_NC_H~ 150.0 120.0 # - angle_coeff @angle:LP_NC_NC 150.0 120.0 # - angle_coeff @angle:LP_NC_OH 150.0 120.0 # - angle_coeff @angle:LP_NC_OS 150.0 120.0 # - angle_coeff @angle:LP_NC_S~ 150.0 120.0 # - angle_coeff @angle:LP_NZ_CZ 150.0 180.0 # - angle_coeff @angle:LP_OA_CB 150.0 126.0 # - angle_coeff @angle:LP_OA_CR 150.0 126.0 # - angle_coeff @angle:LP_OA_CW 150.0 126.0 # - angle_coeff @angle:LP_OA_NB 150.0 126.0 # - angle_coeff @angle:LP_SA_CB 150.0 134.0 # - angle_coeff @angle:LP_SA_CP 150.0 134.0 # - angle_coeff @angle:LP_SA_CR 150.0 134.0 # - angle_coeff @angle:LP_SA_NB 150.0 134.0 # - angle_coeff @angle:LP_SH_LP 10. 160.0 # - angle_coeff @angle:LP_S~_LP 10. 160.0 # - angle_coeff @angle:LP_S~_S~ 150. 96.7 # - angle_coeff @angle:N2_CA_N2 70. 120. # ARG(OL) - angle_coeff @angle:N2_CA_NA 70. 116.0 # GUA - angle_coeff @angle:N2_CA_NC 70. 119.3 # ADE,GUA - angle_coeff @angle:N2_CQ_NC 70. 119.3 # wlj - angle_coeff @angle:N2_CQ_N~ 70. 116.0 # wlj - angle_coeff @angle:N2_CR_NA 70. 126.65 # MKD MP2(full)/aug-ccpVTZ - aminoimidazol - angle_coeff @angle:N2_CZ_NZ 150. 180. # wlj - angle_coeff @angle:N=_C=_HC 35. 120.0 # wlj imine check - angle_coeff @angle:N=_C~_HC 35. 116.0 # wlj imine - check - angle_coeff @angle:NA_C!_CA 63. 119.8 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:NA_C!_NA 63. 115.7 # MKD MP2(full)/6-311G(d,p) new only give NA-C!-NX in paper? - angle_coeff @angle:NA_C!_NC 63. 116.2 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:NA_CA_NB 70. 123.3 # Added DSM (from NA-CA-NC) - angle_coeff @angle:NA_CA_NC 70. 123.3 # GUA - angle_coeff @angle:NA_CB_CS 70. 107.7 # wlj/ah - angle_coeff @angle:NA_CB_NC 70. 126.2 # wlj - angle_coeff @angle:NA_CK_H5 35. 123.05 # - angle_coeff @angle:NA_CK_NB 70. 113.9 # wlj - angle_coeff @angle:NA_CM_CT 70. 120. # hept, copy from PHE(OL) rcr HIVRT - angle_coeff @angle:NA_CM_H4 35. 119.1 # - angle_coeff @angle:NA_CM_NC 70. 123.3 # GUA - angle_coeff @angle:NA_CM_N~ 70. 120.0 # wlj - angle_coeff @angle:NA_CM_OS 70. 120. # hept, copy from CA-CA-OS rcr HIVRT - angle_coeff @angle:NA_CP_NA 70. 110.75 # HISP(OL) - angle_coeff @angle:NA_CP_NB 70. 111.6 # HIS(OL) - angle_coeff @angle:NA_CR_CA 70. 125.0 # wlj - angle_coeff @angle:NA_CR_CT 70. 125.0 # wlj - angle_coeff @angle:NA_CR_NA 70. 106.7 # MKD MP2(full)/aug-ccpVTZ - aminoimidazol,HIP - angle_coeff @angle:NA_CR_NB__1 70. 110.5 # MKD MP2(full)/6-311G(d,p) changed from 120.0 - angle_coeff @angle:NA_CR_NB__2 70. 114.0 # wlj ai purine 6/14 - angle_coeff @angle:NA_CR_NB__3 70. 110.5 # MKD MP2(full)/6-311G(d,p) changed from 120.0 - angle_coeff @angle:NA_CR_NC 70. 126.2 # wlj - angle_coeff @angle:NA_CR_SY 70. 120. # wlj - angle_coeff @angle:NA_CT_C~ 63. 109.6 # MKD MP2/6-311G(d,p) - angle_coeff @angle:NA_CW_CS 70. 107.7 # wlj/nm - angle_coeff @angle:NA_CW_NT 60. 121.5 # JT-R 2014/04 amino pyrrole MP2/aug-cc-pVTZ - angle_coeff @angle:NA_CW_OH 65. 122.0 # JT-R 2014/04 hydroxy pyrrole MP2/aug-cc-pVTZ - angle_coeff @angle:NA_CW_OS 60. 120.0 # JT-R 2014/04 methoxy pyrrole MP2/aug-cc-pVTZ - angle_coeff @angle:NA_CW_SH 65. 122.0 # JT-R 2014/04 thiol pyrrole MP2/aug-cc-pVTZ - angle_coeff @angle:NA_CW_S~ 65. 122.0 # JT-R 2014/04 thiomethyl pyrrole MP2/aug-cc-pVTZ - angle_coeff @angle:NA_C~_NA 70. 118.6 # copy from above for CytH+ (jtr 5-14-91) - angle_coeff @angle:NA_C~_O~ 80. 120.6 # URA(2),GUA - angle_coeff @angle:NA_NB_DM 10.0 125. # wlj - angle_coeff @angle:NB_CB_N~ 70. 126.2 # wlj - angle_coeff @angle:NB_CK_H5 35. 123.05 # - angle_coeff @angle:NB_CR_CT 70. 125.0 # wlj - angle_coeff @angle:NB_CR_NB 70. 112.2 # MKD MP2(full)/6-311++G(d,p) - negatively charged tetrazole - angle_coeff @angle:NB_CR_NT 70. 126.1 # wlj - angle_coeff @angle:NB_CR_N~ 70. 126.2 # wlj - angle_coeff @angle:NB_CR_OA 70. 115.0 # JT-R oxatriazoles - angle_coeff @angle:NB_CR_OS 70. 115.0 # " - angle_coeff @angle:NB_CR_SA 70. 115.0 # " - angle_coeff @angle:NB_CR_SY 70. 120. # wlj - angle_coeff @angle:NB_CR_S~__1 70. 113.6 # wlj - angle_coeff @angle:NB_CR_S~__2 70. 115.0 # " - angle_coeff @angle:NB_CR_S~__3 70. 113.6 # wlj - angle_coeff @angle:NB_CU_CS 70. 111.9 # " - angle_coeff @angle:NB_CU_CT 70. 118.9 # " - angle_coeff @angle:NB_CU_CZ 70. 118.9 # - angle_coeff @angle:NB_CU_HA 35. 118.9 # " - angle_coeff @angle:NB_CV_CT 70. 124.5 # wlj - angle_coeff @angle:NB_CW_CS 70. 111.9 # " - angle_coeff @angle:NB_CW_CT 70. 118.9 # " - angle_coeff @angle:NB_NA_CA 70. 118.4 # " - angle_coeff @angle:NB_NA_CT 70. 118.4 # " - angle_coeff @angle:NB_NA_CW__1 56. 113.1 # " - angle_coeff @angle:NB_NA_CW__2 56. 111.4 # wlj 6/13 - angle_coeff @angle:NB_NA_H~ 56. 119.3 # " wlj 6/13 - angle_coeff @angle:NB_NB_DM 10.0 125. # wlj - angle_coeff @angle:NB_NB_NA 70. 107.0 # wlj 6/13 - angle_coeff @angle:NB_NB_NB 70. 109.4 # MKD MP2(full)/6-311++G(d,p) - negatively charged tetrazole - angle_coeff @angle:NB_NB_OA 70. 110.0 # JT-R oxatriazoles - angle_coeff @angle:NB_NB_SA 70. 114.0 # JT-R thiatriazole - angle_coeff @angle:NB_NX_CW 56. 113.1 # MKD synonym for NB-NA-CW - angle_coeff @angle:NB_OA_CR 70. 101.3 # JT-R oxatriazoles - angle_coeff @angle:NB_OA_NB 70. 103.4 # JT-R oxatriazole - angle_coeff @angle:NB_OS_CR 70. 101.3 # JT-R oxatriazoles - angle_coeff @angle:NB_OS_DM 10.0 125. # wlj - angle_coeff @angle:NB_SA_NB 70. 87.6 # JT-R thiatriazole - angle_coeff @angle:NB_S~_DM 10.0 130. # wlj - angle_coeff @angle:NC_C!_NC 70. 126.3 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:NC_CA_CT 70. 116.0 # wlj - angle_coeff @angle:NC_CA_CY 70. 116.0 # copy of above for cpr-pyridine JT-R 2014/04 - angle_coeff @angle:NC_CA_Cl 75. 120.0 # nev, copy from CA-CA-Cl rcr HIVRT - angle_coeff @angle:NC_CA_HA 35. 116.0 # wlj 12/96 based on pyridine - angle_coeff @angle:NC_CA_NT 70. 116.0 # nev, copy from NC-CA-CT rcr HIVRT - angle_coeff @angle:NC_CA_NY 70. 124.1 # jtr: neutral ARG - angle_coeff @angle:NC_CA_N~ 70. 118.0 # wlj 6/14 ai - angle_coeff @angle:NC_CA_OH 70. 120. # wlj - angle_coeff @angle:NC_CA_OS 70. 120.0 # MKD MP2(full)/6-311G(d,p) - angle_coeff @angle:NC_CA_SH 70. 117.0 # JT-R 2014/04 thiol pyridine MP2/aug-cc-pVTZ - angle_coeff @angle:NC_CA_S~ 70. 117.0 # JT-R 2014/04 thiomethyl pyridine MP2/aug-cc-pVTZ - angle_coeff @angle:NC_CI_NC 70. 129.1 # ADE - angle_coeff @angle:NC_CM_N~ 70. 118.0 # wlj 6/14 ai - angle_coeff @angle:NC_CQ_CT 70. 115.5 # wlj - angle_coeff @angle:NC_CQ_NC 70. 129.1 # - angle_coeff @angle:NC_C~_HC__1 35. 122.0 # wlj - angle_coeff @angle:NC_C~_HC__2 35. 116.0 # wlj imine - check - angle_coeff @angle:NC_C~_NA 70. 118.6 # - angle_coeff @angle:NC_C~_O~ 80. 122.5 # CYT - angle_coeff @angle:NC_NZ_NZ 100. 180.0 # wlj azide - angle_coeff @angle:NE_C~_NE 70. 105.8 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:NM_C~_O~ 80. 122.9 # - angle_coeff @angle:NO_ON_DM 10.0 109.5 # wlj - angle_coeff @angle:NS_CT_HC 35. 109.5 # MKD synonym for HC-CT-NA - angle_coeff @angle:NS_CW_HA 35. 121.6 # MKD synonym for NA-CW-HA - angle_coeff @angle:NT_CT_S~ 50. 114.7 # nev, copy from CT-CT-S rcr HIVRT - angle_coeff @angle:NT_C~_CT 70. 116.0 # nev, copy from CT-C -CT rcr HIVRT - angle_coeff @angle:NT_C~_CW 70. 116.0 # bhap, copy from CT-C -CT rcr HIVRT - angle_coeff @angle:NT_C~_O~ 80. 120.4 # nev, copy from CT-C -O rcr HIVRT - angle_coeff @angle:NT_NT_H~ 35.0 106.0 # wlj 1/14 - angle_coeff @angle:NT_SY_CT 62.0 102.0 # nev, copy from CT-SY-CT rcr HIVRT - angle_coeff @angle:NX_C!_CA 63. 119.8 # MKD synonym for NA-C!-CA - angle_coeff @angle:NX_C!_NA 63. 115.7 # MKD synonym for NA-C!-NA - angle_coeff @angle:NX_C!_NC 63. 116.2 # MKD synonym for NA-C!-NC - angle_coeff @angle:NX_CW_CS 70. 107.7 # MKD synonym for NA-CW-CS - angle_coeff @angle:NX_CW_HA 35. 121.6 # MKD synonym for HA-CW-NA - angle_coeff @angle:NY_CA_NY 70. 111.8 # jtr: neutral ARG - angle_coeff @angle:NZ_CZ_DM 10.0 90.0 # wlj - angle_coeff @angle:N^_CT_CT 80. 110.0 # " - angle_coeff @angle:N^_CT_C~ 80. 113.0 # " - angle_coeff @angle:N^_CT_HC 35. 109.5 # " - angle_coeff @angle:N^_CY_S~ 55. 109.0 # " - angle_coeff @angle:N^_C^_CY 70. 91.0 # " - angle_coeff @angle:N^_C^_O~ 80. 134.0 # " - angle_coeff @angle:N~_C=_NA 70. 116.0 # GUA - angle_coeff @angle:N~_C=_NC 70. 119.3 # ADE,GUA - angle_coeff @angle:N~_CA_HA 35. 119.1 # wlj - angle_coeff @angle:N~_CQ_NC 70. 123.3 # wlj - angle_coeff @angle:N~_CT_C2 80. 109.7 # Added DSM (from N -CT-C3) - angle_coeff @angle:N~_CT_OS 50. 109.5 # lac, copy from CT-CT-OS rcr HIVRT - angle_coeff @angle:N~_CY_C^ 70. 117.0 # " - angle_coeff @angle:N~_C~_N~ 70. 114.2 # copy from above for Urea (jtr 5-14-91) - angle_coeff @angle:N~_C~_O~ 80. 122.9 # AA(OL) - angle_coeff @angle:N~_C~_S= 70. 127.0 # wlj mod 9/08 - angle_coeff @angle:N~_OH_HO 49. 105.4 # wlj - angle_coeff @angle:N~_OS_CB 70. 104.5 # " - angle_coeff @angle:N~_SY_CA 100. 103.0 # - angle_coeff @angle:N~_SY_CT 100.0 103.0 # - angle_coeff @angle:N~_Zn_N~ 20. 109.5 # - angle_coeff @angle:N~_Zn_O~ 20. 109.5 # - angle_coeff @angle:N§_CB_NC 70. 126.2 # GUA,ADE - angle_coeff @angle:N§_CE_NB 70. 113.9 # ADE,GUA - angle_coeff @angle:N§_CH_OS 80.0 109.5 # SUG - angle_coeff @angle:N§_CK_H5 35. 123.05 # - angle_coeff @angle:N§_CK_NB 70. 113.9 # - angle_coeff @angle:N§_CM_CT 70. 120. # hept, copy from PHE(OL) rcr HIVRT - angle_coeff @angle:N§_CM_H4 35. 119.1 # jtr 12/11/01 - angle_coeff @angle:N§_CM_OS 70. 120. # hept, copy from CA-CA-OS rcr HIVRT - angle_coeff @angle:N§_CO_OS 50. 109.5 # jtr (12/7/01) - angle_coeff @angle:N§_CT_OS 50. 109.5 # - angle_coeff @angle:N§_C~_NA 70. 115.4 # URA - angle_coeff @angle:N§_C~_NC 70. 118.6 # CYT - angle_coeff @angle:N§_C~_O~ 80. 120.9 # URA,CYT - angle_coeff @angle:O2_C~_O2 80. 126.0 # GLU(OL) SCH JPC 79,2379 - angle_coeff @angle:O2_P~_O2 140.0 119.9 # SUG(OL) - angle_coeff @angle:O2_P~_OH 45.0 108.23 # SUG(OL) - angle_coeff @angle:O2_P~_OS 100.0 108.23 # SUG(OL) - angle_coeff @angle:OA_CW_C= 60. 117.1 # JT-R 2014/04 furan MP2/aug-cc-pVTZ - angle_coeff @angle:OA_CW_CM 60. 117.1 # JT-R 2014/04 furan MP2/aug-cc-pVTZ - angle_coeff @angle:OA_CW_CS 70. 109.8 # JT-R 2014/04 furan MP2/aug-cc-pVTZ was using 70,110.6 wlj - angle_coeff @angle:OA_CW_HA 35. 113.4 # wlj furan - angle_coeff @angle:OA_CW_NT 60. 116.8 # JT-R 2014/04 furan MP2/aug-cc-pVTZ - angle_coeff @angle:OA_CW_OH 60. 115.0 # JT-R 2014/04 furan MP2/aug-cc-pVTZ - angle_coeff @angle:OA_CW_OS 60. 115.9 # JT-R 2014/04 furan MP2/aug-cc-pVTZ - angle_coeff @angle:OA_CW_SH 60. 116.3 # JT-R 2014/04 furan MP2/aug-cc-pVTZ - angle_coeff @angle:OA_CW_S~ 60. 116.8 # JT-R 2014/04 furan MP2/aug-cc-pVTZ - angle_coeff @angle:OH_CO_HC 35.0 109.5 # " : HC-CT-OS - wd 6/95 Glucose - angle_coeff @angle:OH_CP_CS 65. 127.7 # JT-R 2014/04 hydroxy thiophene MP2/aug-cc-pVTZ was using 70,120.0 wlj - angle_coeff @angle:OH_CW_CS 65. 130.0 # JT-R 2014/04 hydroxy pyrrole MP2/aug-cc-pVTZ was using 70,120.0 wlj - angle_coeff @angle:OH_HO_DM 10.0 109.47 # wlj - angle_coeff @angle:OH_P~_OH 45.0 102.6 # SUG(OL) - angle_coeff @angle:OH_P~_OS 45.0 102.6 # SUG(OL) - angle_coeff @angle:OH_SY_CA 75.0 96.4 # - angle_coeff @angle:OH_SY_CT 75.0 96.4 # - angle_coeff @angle:ON_NO_ON 80. 125.0 # wlj nitro - angle_coeff @angle:ON_N~_ON 80. 120.0 # wlj nitrate anion - angle_coeff @angle:OS_B~_OS 92.6 104.5 # wlj - temp borate B3LYP - angle_coeff @angle:OS_CB_CB 70. 110.6 # wlj - angle_coeff @angle:OS_CM_HC 35. 114.5 # - angle_coeff @angle:OS_CO_CT 50. 109.5 # hexopyranoses : CT-CT-OS - wd 3/95 Glucose - angle_coeff @angle:OS_CO_HC 35.0 109.5 # " : HC-CT-OS - wd 6/95 Glucose - angle_coeff @angle:OS_CO_OH 92.6 111.55 # Ha,CarbRes 180,207(88)Merz,JCC 15,1019 (94) - angle_coeff @angle:OS_CO_OS 92.6 111.55 # ACETAL - wlj 2/93 - angle_coeff @angle:OS_CW_C= 70. 110.0 # wlj furan - angle_coeff @angle:OS_CW_CS 60. 130.0 # JT-R 2014/04 methoxy pyrrole MP2/aug-cc-pVTZ was using 70,110.6 wlj - angle_coeff @angle:OS_C~_CA 81. 111.4 # wlj - angle_coeff @angle:OS_C~_CT 81. 111.4 # " - angle_coeff @angle:OS_C~_N~ 81. 111.4 # bhap, copy from OS-C -CT rcr HIVRT - angle_coeff @angle:OS_P~_OS 45.0 102.6 # SUG(OL) - angle_coeff @angle:OS_SY_F~ 62.0 107.0 # - angle_coeff @angle:OS_SY_OY 62.0 107.0 # - angle_coeff @angle:OS_Si_OS 60. 110.0 # wlj - angle_coeff @angle:OU_U~_OU 150.0 180.0 # J Phys Chem 97, 5685 (1993) - angle_coeff @angle:OY_SY_CA 74. 107.2 # - angle_coeff @angle:OY_SY_CT 74.0 108.9 # - angle_coeff @angle:OY_SY_F~ 62.0 106.2 # wlj 9/19 - angle_coeff @angle:OY_SY_NT 74.0 108.9 # nev, copy from OY-SY-CT rcr HIVRT - angle_coeff @angle:OY_SY_N~ 120.0 107.0 # - angle_coeff @angle:OY_SY_OH 74.0 108.7 # - angle_coeff @angle:OY_SY_OY__1 104.0 123.0 # wlj 9/19 from MeSO2F - angle_coeff @angle:OY_SY_OY__2 104.0 119.0 # - angle_coeff @angle:OY_SZ_CT 74.0 107.0 # - angle_coeff @angle:OY_SZ_DM 10.0 90. # dummy - angle_coeff @angle:O~_C~_Br 75. 119.0 # wlj - angle_coeff @angle:O~_C~_Cl 75. 119.0 # wlj - angle_coeff @angle:O~_C~_HC 35. 123.0 # wlj - angle_coeff @angle:O~_C~_NE 70. 127.5 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:O~_C~_O2 80. 126.0 # adk - angle_coeff @angle:O~_C~_OH 80. 121.0 # RCOOH wlj 2/15/95 - angle_coeff @angle:O~_C~_OS 83. 123.4 # J.Comp.Chem.1990,11,1181 for SKF8 - angle_coeff @angle:O~_C~_O~ 80. 126.0 # COO- terminal residues - angle_coeff @angle:O~_C°_O~ 160. 180. # wlj 1/23 fro CO2 - check - angle_coeff @angle:O~_P~_OH 100.0 108.23 # SUG(OL) - angle_coeff @angle:O~_P~_OS 100.0 108.23 # SUG(OL) - angle_coeff @angle:P~_CA_CA 85. 119.4 # - angle_coeff @angle:P~_OS_P~ 100. 120.5 # - angle_coeff @angle:S=_C~_HC 35. 127.0 # wlj - angle_coeff @angle:SA_CP_C! 63. 121.7 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:SA_CP_C= 70. 121.4 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_CM 70. 121.4 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_CS 70. 111.0 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:SA_CP_CT 70. 121.4 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_CV 70. 111.0 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:SA_CP_CY 70. 121.1 # JT-R 2014/04 cyclopropyl thiophene MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_HA 35. 120.0 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:SA_CP_NT 70. 120.8 # JT-R 2014/04 amino thiophene MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_OH 70. 120.3 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_OS 60. 120.3 # JT-R 2014/04 methoxy thiophene MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_SH 65. 121.6 # JT-R 2014/04 thiophene thiol MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_S~ 65. 121.6 # JT-R 2014/04 thiophene thioethers MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CR_HA 35. 125.0 # wlj 12/07 - angle_coeff @angle:SA_CW_CT 70. 125.0 # wlj 1/09 - angle_coeff @angle:SH_CW_CS 65. 130.0 # JT-R 2014/04 thiol pyrrole MP2/aug-cc-pVTZ was using 70,120.0 wlj - angle_coeff @angle:SH_HS_DM 10.0 109.47 # wlj - angle_coeff @angle:SY_CA_CA 85. 119.4 # - angle_coeff @angle:SY_CT_F~ 50. 109.5 # bhap, copy from CT-CT-F rcr HIVRT - angle_coeff @angle:SY_CT_HC 35.0 109.5 # - angle_coeff @angle:SY_NT_H~ 35.0 115.0 # bhap, adjusted from CT-NT-H rcr HIVRT - angle_coeff @angle:SY_N~_CT 50. 120.0 # - angle_coeff @angle:SY_OH_HO 74.0 110.0 # - angle_coeff @angle:SZ_CT_HC 35.0 109.5 # - angle_coeff @angle:Si_CT_HC 35. 110.9 # wlj fit to expt - angle_coeff @angle:Si_OH_HO 40. 117.0 # wlj - angle_coeff @angle:Si_OS_Si 20. 145.0 # wlj - angle_coeff @angle:S~_CA_CA 85. 119.4 # thioanisole copy from SY-CA-CA rcr HIVRT - angle_coeff @angle:S~_CB_CB 70. 111.0 # wlj - angle_coeff @angle:S~_CM_CM 85. 119.4 # hept, copy from SY-CA-CA rcr HIVRT - angle_coeff @angle:S~_CM_NA 85. 119.4 # hept, copy from SY-CA-CA rcr HIVRT - angle_coeff @angle:S~_CM_N§ 85. 119.4 # hept, copy from SY-CA-CA rcr HIVRT - angle_coeff @angle:S~_CR_CT 70. 125.0 # wlj 1/09 - angle_coeff @angle:S~_CR_NT 70. 120.2 # wlj - angle_coeff @angle:S~_CR_N~ 70. 125.0 # wlj 12/07 - angle_coeff @angle:S~_CW_CS 65. 130.0 # JT-R 2014/04 thiomethyl pyrrole MP2/aug-cc-pVTZ was 70,111.0 wlj - angle_coeff @angle:S~_CW_CV 70. 111.0 # wlj - angle_coeff @angle:S~_CW_HA 35. 125.0 # wlj 12/07 - angle_coeff @angle:S~_CW_N~ 70. 125.0 # wlj 12/07 - angle_coeff @angle:S~_CZ_CZ 140. 180. # wlj 9/06 - angle_coeff @angle:YC_CY_CY 30.0 79.2 # " - angle_coeff @angle:tipH_tipO_tipH 55.00 104.52 # TIP3/4/5P/F H-O-H - angle_coeff @angle:spcH_spcO_spcH 55.00 109.47 # SPC-SPC/E H-O-H - angle_coeff @angle:opcH_opcO_opcH 55.00 103.6 # OPC H-O-H - } # (end of angle_coeffs) - - write_once("Data Angles By Type") { - @angle:C£_C2_CH @atom:*_b*_aC**_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C£_CB_CA @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C£_CB_CC @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCC*_d*_i* - @angle:C£_CB_CD @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCD*_d*_i* - @angle:C£_CB_CN @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCN*_d*_i* - @angle:C£_CC_NA @atom:*_b*_aC**_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:C£_CG_NA @atom:*_b*_aC**_d*_i* @atom:*_b*_aCG*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:C£_CT_CT @atom:*_b*_aC**_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C£_CT_HC @atom:*_b*_aC**_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C2_C£_CB @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:C2_C£_CC @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCC*_d*_i* - @angle:C2_C£_CG @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCG*_d*_i* - @angle:C2_C£_CW @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CB_C£_CG @atom:*_b*_aCB*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCG*_d*_i* - @angle:CB_C£_CT @atom:*_b*_aCB*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CB_C£_CW @atom:*_b*_aCB*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CT_C£_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:HC_C£_CB @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:HC_C£_CW @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:Br_CM_HC @atom:*_b*_aBr*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:Br_CT_Br @atom:*_b*_aBr*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:Br_Si_CT @atom:*_b*_aBr*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:B~_OS_CT @atom:*_b*_aB~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C!_C!_NA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:C!_C!_NC @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:C!_C=_C= @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:C!_C=_HA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:C!_CA_C! @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:C!_CA_HA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:C!_CA_NC @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:C!_CA_OH @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:C!_CB_CB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:C!_CR_NA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:C!_CR_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:C!_CR_OS @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C!_CV_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:C!_CW_NA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:C!_CW_NS @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNS*_d*_i* - @angle:C!_CW_OS @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C!_NA_CW @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:C!_NA_H~ @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:C!_NA_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:C!_NC_DM @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:C!_NC_NC @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:C!_NE_C~ @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:C!_NX_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNX*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:C!_N~_S~ @atom:*_b*_aC!*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:C2_C2_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C2_C2_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C2_C2_CA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C2_C2_CH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C2_C2_CO @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCO*_d*_i* - @angle:C2_C2_F~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:C2_C2_N2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN2*_d*_i* - @angle:C2_C2_N3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN3*_d*_i* - @angle:C2_C2_NT @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:C2_C2_N~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:C2_C2_OH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:C2_C2_OS @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C2_C2_S~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:C2_C7_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C2_C7_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C2_C8_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C2_C8_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C2_C8_CH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C2_CA_CA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C2_CA_CB @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:C2_CA_CD @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCD*_d*_i* - @angle:C2_CC_CF @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCF*_d*_i* - @angle:C2_CC_CG @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCG*_d*_i* - @angle:C2_CC_CV @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:C2_CC_CW @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:C2_CC_NA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:C2_CC_NB @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:C2_CD_CD @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCD*_d*_i* - @angle:C2_CH_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C2_CH_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C2_CH_CA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C2_CH_CH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C2_CH_NT @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:C2_CH_N~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:C2_CH_N§ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:C2_CH_OH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:C2_CH_OS @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C2_CO_OS @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C2_CS_CC @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCC*_d*_i* - @angle:C2_CS_CG @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCG*_d*_i* - 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@angle:C=_CA_NC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:C=_CM_CM @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:C=_CM_C~ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:C=_CM_HA @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:C=_CM_HC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C=_CM_OH @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:C=_CM_OS @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C=_CT_HC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C=_CZ_CZ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:C=_CZ_NZ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:C=_C|_CT @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C=_C|_HC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C=_C~_CT @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C=_C~_HC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C=_C~_O~ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:C=_N~_H~ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CA_Br_DM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CA_Br_XB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aXB*_d*_i* - @angle:CA_C!_C! @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:CA_C!_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CA_C!_CB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:CA_C!_CR @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:CA_C!_CS @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:CA_C!_CU @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCU*_d*_i* - @angle:CA_C!_CV @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:CA_C!_CW @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CA_C!_NC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CA_C!_NE @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNE*_d*_i* - @angle:CA_C2_CH @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:CA_C=_CM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:CA_C=_HC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CA_CA_Br @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:CA_CA_C! @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:CA_CA_C= @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:CA_CA_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CA_CA_CB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:CA_CA_CC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCC*_d*_i* - @angle:CA_CA_CM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:CA_CA_CN @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCN*_d*_i* - @angle:CA_CA_CT @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CA_CA_CW @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CA_CA_CY @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCY*_d*_i* - @angle:CA_CA_CZ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:CA_CA_Cl @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCl*_d*_i* - @angle:CA_CA_C| @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC|*_d*_i* - @angle:CA_CA_DM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CA_CA_F~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:CA_CA_HA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* - 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@angle:CM_C=_C~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:CM_C=_HA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:CM_C=_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CM_C=_N= @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aN=*_d*_i* - @angle:CM_C=_NC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CM_C=_N~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:CM_CA_N2 @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* - @angle:CM_CA_NA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CM_CA_NC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CM_CJ_N§ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:CM_CM_Br @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:CM_CM_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CM_CM_CY @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* - @angle:CM_CM_CZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:CM_CM_Cl @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCl*_d*_i* - @angle:CM_CM_F~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:CM_CM_H4 @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aH4*_d*_i* - @angle:CM_CM_HA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:CM_CM_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CM_CM_NA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CM_CM_N§ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:CM_CM_OH @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CM_CM_OS @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:CM_CT_CA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CM_CT_CM @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:CM_CT_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CM_CT_F~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:CM_CT_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CM_CY_CY @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* - @angle:CM_CY_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CM_CZ_CZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:CM_CZ_NZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:CM_Cl_XC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aXC*_d*_i* - @angle:CM_C~_NA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CM_C~_N~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:CM_C~_O~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:CM_C°_CM @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:CM_C°_O~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC°*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:CM_I~_XI @atom:*_b*_aCM*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aXI*_d*_i* - @angle:CM_NA_H~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CM_NC_CB @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:CM_NZ_NZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:CM_N~_H~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CM_N§_CO @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* - @angle:CM_N§_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CM_N§_H~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CM_OH_HO @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:CM_OS_CA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CN_CA_HA @atom:*_b*_aCN*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:CN_NA_CW @atom:*_b*_aCN*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CN_NA_H~ @atom:*_b*_aCN*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CO_CT_CT @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CO_CT_HC @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CO_CT_OH @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CO_OH_HO @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:CO_OS_CT @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CP_C!_C= @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:CP_C!_CA @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CP_C!_NA @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CP_C!_NC @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CP_CM_HC @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CP_CS_C! @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:CP_CS_HA @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:CP_CT_HC @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CP_NA_H~ @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CP_NT_CT @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CP_NT_H~ @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CP_OH_HO @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:CP_OS_CT @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CP_SA_CP @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* - @angle:CP_SA_NB @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:CP_SH_HS @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aHS*_d*_i* - @angle:CP_S~_CT @atom:*_b*_aCP*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CQ_N2_H~ @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CQ_NC_C! @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:CQ_NC_CQ @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* - @angle:CQ_NC_DM @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CQ_NC_NC @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CQ_N~_H~ @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CR_C!_NA @atom:*_b*_aCR*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CR_C!_NC @atom:*_b*_aCR*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CR_CS_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CR_NA_CT @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CR_NA_H~ @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CR_NA_NB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:CR_NB_CB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:CR_NB_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:CR_NB_CV__1 @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:CR_NB_CV__2 @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:CR_NB_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CR_NB_DM @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CR_NB_NB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:CR_NB_OA @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aOA*_d*_i* - @angle:CR_NB_SA @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aSA*_d*_i* - @angle:CR_NC_CQ @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* - @angle:CR_OA_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:CR_OS_CB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:CR_OS_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:CR_OS_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CR_OS_DM @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CR_SA_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:CR_SA_NB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:CR_SY_CT @atom:*_b*_aCR*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CR_S~_CB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:CR_S~_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CR_S~_DM @atom:*_b*_aCR*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CS_C!_NA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CS_C!_NC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CS_CB_CA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CS_CB_CC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCC*_d*_i* - @angle:CS_CB_CD @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCD*_d*_i* - @angle:CS_CB_CN @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCN*_d*_i* - @angle:CS_CP_C! @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:CS_CP_C= @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:CS_CP_CM @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:CS_CP_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CS_CP_CY @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCY*_d*_i* - @angle:CS_CP_HA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:CS_CP_NT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:CS_CP_OS @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:CS_CP_SH @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSH*_d*_i* - @angle:CS_CP_S~ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:CS_CR_NA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CS_CR_NC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CS_CS_C! @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:CS_CS_CP @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* - @angle:CS_CS_HA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:CS_CT_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CS_CT_HC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CS_CU_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCU*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CS_CW_C! @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:CS_CW_CA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CS_CW_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CS_CW_HA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:CS_CW_NS @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNS*_d*_i* - @angle:CS_CW_NT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:CS_C~_O~ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:CS_NZ_NZ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:CS_N~_H~ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CT_Br_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CT_Br_XB @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aXB*_d*_i* - @angle:CT_C+_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_C+_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CT_C2_NT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:CT_C7_C2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:CT_C7_C3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:CT_C7_CH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:CT_C7_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_C8_C2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:CT_C8_C3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:CT_C8_CH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:CT_C8_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_CA_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CT_CC_CV @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:CT_CC_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CT_CC_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CT_CC_NB @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:CT_CH_NT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:CT_CM_C= @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:CT_CM_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_CM_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CT_CO_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CT_CO_N§ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:CT_CO_OH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CT_CS_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CT_CT_Br @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:CT_CT_C+ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* - @angle:CT_CT_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_CT_CZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:CT_CT_Cl @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* - @angle:CT_CT_F~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:CT_CT_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CT_CT_I~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* - @angle:CT_CT_N2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* - @angle:CT_CT_N3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* - @angle:CT_CT_NC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CT_CT_NE @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* - @angle:CT_CT_NM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNM*_d*_i* - @angle:CT_CT_NO @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNO*_d*_i* - @angle:CT_CT_NT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:CT_CT_NY @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNY*_d*_i* - @angle:CT_CT_N~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:CT_CT_N§ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:CT_CT_OH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CT_CT_OS @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:CT_CT_P+ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP+*_d*_i* - @angle:CT_CT_P~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP~*_d*_i* - @angle:CT_CT_SH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSH*_d*_i* - @angle:CT_CT_SY @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSY*_d*_i* - @angle:CT_CT_SZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSZ*_d*_i* - @angle:CT_CT_Si @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSi*_d*_i* - @angle:CT_CT_S~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:CT_CV_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CT_CW_CV @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:CT_CW_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CT_CW_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CT_CW_OA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOA*_d*_i* - @angle:CT_CX_CX @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aCX*_d*_i* - @angle:CT_CX_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CT_CY_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_CY_O^__1 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* - @angle:CT_CY_O^__2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* - @angle:CT_CZ_CZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:CT_CZ_NZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:CT_Cl_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CT_Cl_XC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aXC*_d*_i* - @angle:CT_C~_Br @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:CT_C~_CA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CT_C~_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_C~_Cl @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCl*_d*_i* - @angle:CT_C~_C~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:CT_C~_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CT_C~_NE @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNE*_d*_i* - @angle:CT_C~_NM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNM*_d*_i* - @angle:CT_C~_N~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:CT_C~_O2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* - @angle:CT_C~_OH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CT_C~_O~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:CT_C~_S= @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aS=*_d*_i* - @angle:CT_F~_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CT_HC_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CT_HC_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CT_I~_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CT_I~_XI @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aXI*_d*_i* - @angle:CT_N2_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_N2_H3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH3*_d*_i* - @angle:CT_N2_H~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CT_N3_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCT*_d*_i* - 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@angle:CY_CY_HC @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CY_CY_NT @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:CY_CY_N^ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN^*_d*_i* - @angle:CY_CY_N~ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:CY_CY_O^ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* - @angle:CY_CY_S~ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:CY_CZ_CZ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:CY_C^_O~ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aC^*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:CY_N^_CT @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CY_N^_C^ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN^*_d*_i* @atom:*_b*_aC^*_d*_i* - @angle:CY_N~_C~ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:CY_N~_H~ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - 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@angle:C|_C=_CT @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C|_C=_HC @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C|_C|_C= @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:C|_C|_CT @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C|_C|_CZ @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:C|_C|_C| @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* - @angle:C|_C|_HC @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C~_C2_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C~_C2_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C~_C2_NT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:C~_C2_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:C~_CA_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C~_CA_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_CA_HA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:C~_CA_NC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:C~_CB_CB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:C~_CB_CW @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:C~_CB_NB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:C~_CB_NC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:C~_CD_CD @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCD*_d*_i* - @angle:C~_CH_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C~_CH_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C~_CH_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C~_CH_NT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:C~_CH_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:C~_CJ_CJ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCJ*_d*_i* - @angle:C~_CM_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C~_CM_CJ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCJ*_d*_i* - @angle:C~_CM_CM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:C~_CM_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_CM_CY @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* - @angle:C~_CM_F~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:C~_CM_HA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:C~_CM_HC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C~_CS_CW @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:C~_CT_Br @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:C~_CT_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C~_CT_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_CT_Cl @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* - @angle:C~_CT_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:C~_CT_F~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:C~_CT_HC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C~_CT_N3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* - @angle:C~_CT_NC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:C~_CT_NE @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* - @angle:C~_CT_NT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:C~_CT_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:C~_CT_OS @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C~_CV_CB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:C~_CV_NB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:C~_CW_CS @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:C~_CW_NA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:C~_CZ_CZ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:C~_CZ_NZ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:C~_C~_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:C~_C~_O~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:C~_N=_C= @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:C~_NA_C! @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:C~_NA_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C~_NA_CM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:C~_NA_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:C~_NA_H~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:C~_NC_C= @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:C~_NC_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C~_NC_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_NE_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:C~_NM_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_NT_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_NZ_NZ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:C~_N~_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C~_N~_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C~_N~_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C~_N~_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C~_N~_CQ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCQ*_d*_i* - @angle:C~_N~_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_N~_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:C~_N~_DM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:C~_N~_H2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH2*_d*_i* - @angle:C~_N~_H~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:C~_N~_OH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:C~_N~_OS @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C~_N~_S~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:C~_N~_Zn @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aZn*_d*_i* - @angle:C~_N§_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C~_N§_CJ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCJ*_d*_i* - @angle:C~_N§_CM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:C~_N§_CO @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* - @angle:C~_N§_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_N§_H~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:C~_OH_HO @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:C~_OS_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C~_OS_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C~_OS_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C~_OS_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C~_OS_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_O~_DM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:C°_CM_CA @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C°_CM_CT @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C°_CM_F~ @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:C°_CM_HC @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:D3_D3_D3 @atom:*_b*_aD3*_d*_i* @atom:*_b*_aD3*_d*_i* @atom:*_b*_aD3*_d*_i* - @angle:D3_D3_DM @atom:*_b*_aD3*_d*_i* @atom:*_b*_aD3*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:D3_DM_D3 @atom:*_b*_aD3*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aD3*_d*_i* - @angle:DM_Br_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_C=_C= @atom:*_b*_aDM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:DM_C=_CM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:DM_C=_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:DM_CM_C= @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:DM_CM_CM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:DM_CM_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:DM_CZ_CA @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:DM_CZ_CZ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:DM_CZ_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:DM_Cl_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_D3_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aD3*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_DM_Br @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:DM_DM_Cl @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCl*_d*_i* - @angle:DM_DM_D3 @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aD3*_d*_i* - @angle:DM_DM_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_DM_F~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:DM_DM_I~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aI~*_d*_i* - @angle:DM_F~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aF~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_HA_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHA*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_HC_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_HC_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:DM_HO_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHO*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_HS_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHS*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_H~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aH~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_H~_NT @atom:*_b*_aDM*_d*_i* @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:DM_I~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_N3_CA @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:DM_N3_CR @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:DM_N3_CT @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:DM_NT_H~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:DM_N~_H~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:DM_OH_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_ON_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aON*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_OS_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_O~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aO~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_SH_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_S~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:F~_CF_F~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCF*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:F~_CM_F~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:F~_CM_HC @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:F~_CT_F~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:F~_C~_CT @atom:*_b*_aF~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:F~_C~_O~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:F~_Si_CT @atom:*_b*_aF~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:H2_N2_H2 @atom:*_b*_aH2*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH2*_d*_i* - @angle:H3_N2_H3 @atom:*_b*_aH3*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH3*_d*_i* - @angle:H3_N3_H3 @atom:*_b*_aH3*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aH3*_d*_i* - @angle:H3_N~_H3 @atom:*_b*_aH3*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH3*_d*_i* - @angle:H4_CW_NA @atom:*_b*_aH4*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:H5_CQ_NC @atom:*_b*_aH5*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:HA_CA_CW @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:HA_CA_DM @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:HA_CA_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HA_CA_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:HA_CK_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HA_CK_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:HA_CK_N§ @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:HA_CM_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HA_CQ_NC @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:HA_CR_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HA_CR_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:HA_CR_OA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOA*_d*_i* - @angle:HA_CS_CU @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCU*_d*_i* - @angle:HA_CU_CS @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCU*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:HA_CV_CW @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:HA_CV_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:HA_CW_C= @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:HA_CW_CA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:HA_CW_CV @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:HA_CW_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HA_CX_CX @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aCX*_d*_i* - @angle:HA_CX_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HC_C=_C! @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:HC_C=_CW @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:HC_CM_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:HC_CM_NA @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HC_CM_N§ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:HC_CO_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:HC_CO_N§ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:HC_CS_CB @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:HC_CS_CW @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:HC_CT_Br @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:HC_CT_C+ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* - @angle:HC_CT_C2 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:HC_CT_CQ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCQ*_d*_i* - @angle:HC_CT_CU @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCU*_d*_i* - @angle:HC_CT_CZ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:HC_CT_Cl @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* - @angle:HC_CT_F~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:HC_CT_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:HC_CT_I~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* - @angle:HC_CT_N2 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* - @angle:HC_CT_N3 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* - @angle:HC_CT_NA @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HC_CT_NC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:HC_CT_NE @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* - @angle:HC_CT_NM @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNM*_d*_i* - @angle:HC_CT_NO @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNO*_d*_i* - @angle:HC_CT_NT @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:HC_CT_NY @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNY*_d*_i* - @angle:HC_CT_NZ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:HC_CT_N~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:HC_CT_N§ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:HC_CT_OH @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:HC_CT_OS @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:HC_CT_P+ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP+*_d*_i* - @angle:HC_CT_P~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP~*_d*_i* - @angle:HC_CT_SH @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSH*_d*_i* - @angle:HC_CT_S~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:HC_CY_CA @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:HC_CY_CP @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCP*_d*_i* - @angle:HC_CY_CT @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:HC_CY_C^ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aC^*_d*_i* - @angle:HC_CY_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:HC_CY_NT @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:HC_CY_N^ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN^*_d*_i* - @angle:HC_CY_N~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:HC_CY_O^__1 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* - @angle:HC_CY_O^__2 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* - @angle:HC_CY_S~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:HC_CZ_CZ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:HC_C~_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:HC_C~_N~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:HC_C~_OH @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:HC_C~_OS @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:HO_OH_DM @atom:*_b*_aHO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:HO_OH_P~ @atom:*_b*_aHO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aP~*_d*_i* - @angle:HO_OH_Zn @atom:*_b*_aHO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aZn*_d*_i* - @angle:HS_SH_HS @atom:*_b*_aHS*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aHS*_d*_i* - @angle:HS_SH_LP @atom:*_b*_aHS*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aLP*_d*_i* - @angle:H~_N2_CR @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:H~_N2_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:H~_N3_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:H~_NE_CT @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:H~_NE_C~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:H~_NT_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:H~_NY_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNY*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:H~_N~_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:H~_N~_OH @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:H~_N~_SY @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aSY*_d*_i* - @angle:H~_Si_CA @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:H~_Si_CT @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:H~_Si_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:H~_Si_OH @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:H~_Si_OS @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:H~_Si_Si @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aSi*_d*_i* - @angle:I~_Si_CT @atom:*_b*_aI~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:LP_N=_C! @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:LP_N=_C= @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:LP_N=_CA @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:LP_N=_CM @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:LP_N=_N= @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aN=*_d*_i* - @angle:LP_NB_CP @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCP*_d*_i* - @angle:LP_NB_CR @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:LP_NB_CU @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCU*_d*_i* - @angle:LP_NB_CV @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:LP_NB_NH @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNH*_d*_i* - @angle:LP_NB_NS @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNS*_d*_i* - @angle:LP_NB_NX @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNX*_d*_i* - @angle:LP_NB_OA @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aOA*_d*_i* - @angle:LP_NB_SA @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aSA*_d*_i* - @angle:LP_NC_C! @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:LP_NC_C= @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:LP_NC_CA @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:LP_NC_CB @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:LP_NC_CM @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:LP_NC_CQ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* - @angle:LP_NC_CT @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:LP_NC_CZ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:LP_NC_C° @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC°*_d*_i* - @angle:LP_NC_H~ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:LP_NC_NC @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:LP_NC_OH @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:LP_NC_OS @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:LP_NC_S~ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:LP_NZ_CZ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:LP_OA_CB @atom:*_b*_aLP*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:LP_OA_CR @atom:*_b*_aLP*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:LP_OA_CW @atom:*_b*_aLP*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:LP_OA_NB @atom:*_b*_aLP*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:LP_SA_CB @atom:*_b*_aLP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:LP_SA_CP @atom:*_b*_aLP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* - @angle:LP_SA_CR @atom:*_b*_aLP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:LP_SA_NB @atom:*_b*_aLP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aNB*_d*_i* - 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@angle:NC_CA_CT @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:NC_CA_CY @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCY*_d*_i* - @angle:NC_CA_Cl @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCl*_d*_i* - @angle:NC_CA_HA @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:NC_CA_NT @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:NC_CA_NY @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNY*_d*_i* - @angle:NC_CA_N~ @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:NC_CA_OH @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:NC_CA_OS @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:NC_CA_SH @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aSH*_d*_i* - @angle:NC_CA_S~ @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:NC_CI_NC @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCI*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:NC_CM_N~ @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:NC_CQ_CT @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:NC_CQ_NC @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:NC_C~_HC__1 @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:NC_C~_HC__2 @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:NC_C~_NA @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:NC_C~_O~ @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:NC_NZ_NZ @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:NE_C~_NE @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNE*_d*_i* - @angle:NM_C~_O~ @atom:*_b*_aNM*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:NO_ON_DM @atom:*_b*_aNO*_d*_i* @atom:*_b*_aON*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:NS_CT_HC @atom:*_b*_aNS*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:NS_CW_HA @atom:*_b*_aNS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:NT_CT_S~ @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:NT_C~_CT @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:NT_C~_CW @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:NT_C~_O~ @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:NT_NT_H~ @atom:*_b*_aNT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:NT_SY_CT @atom:*_b*_aNT*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:NX_C!_CA @atom:*_b*_aNX*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:NX_C!_NA @atom:*_b*_aNX*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:NX_C!_NC @atom:*_b*_aNX*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:NX_CW_CS @atom:*_b*_aNX*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:NX_CW_HA @atom:*_b*_aNX*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:NY_CA_NY @atom:*_b*_aNY*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNY*_d*_i* - @angle:NZ_CZ_DM @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:N^_CT_CT @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:N^_CT_C~ @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:N^_CT_HC @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:N^_CY_S~ @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:N^_C^_CY @atom:*_b*_aN^*_d*_i* @atom:*_b*_aC^*_d*_i* @atom:*_b*_aCY*_d*_i* - @angle:N^_C^_O~ @atom:*_b*_aN^*_d*_i* @atom:*_b*_aC^*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:N~_C=_NA @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:N~_C=_NC @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:N~_CA_HA @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:N~_CQ_NC @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:N~_CT_C2 @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:N~_CT_OS @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:N~_CY_C^ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aC^*_d*_i* - @angle:N~_C~_N~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:N~_C~_O~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:N~_C~_S= @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aS=*_d*_i* - @angle:N~_OH_HO @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:N~_OS_CB @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:N~_SY_CA @atom:*_b*_aN~*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:N~_SY_CT @atom:*_b*_aN~*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:N~_Zn_N~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aZn*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:N~_Zn_O~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aZn*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:N§_CB_NC @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:N§_CE_NB @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCE*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:N§_CH_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:N§_CK_H5 @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aH5*_d*_i* - @angle:N§_CK_NB @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:N§_CM_CT @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:N§_CM_H4 @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aH4*_d*_i* - @angle:N§_CM_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:N§_CO_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:N§_CT_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:N§_C~_NA @atom:*_b*_aN§*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:N§_C~_NC @atom:*_b*_aN§*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:N§_C~_O~ @atom:*_b*_aN§*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:O2_C~_O2 @atom:*_b*_aO2*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* - @angle:O2_P~_O2 @atom:*_b*_aO2*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aO2*_d*_i* - @angle:O2_P~_OH @atom:*_b*_aO2*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:O2_P~_OS @atom:*_b*_aO2*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:OA_CW_C= @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:OA_CW_CM @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:OA_CW_CS @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:OA_CW_HA @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:OA_CW_NT @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:OA_CW_OH @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:OA_CW_OS @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:OA_CW_SH @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aSH*_d*_i* - @angle:OA_CW_S~ @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:OH_CO_HC @atom:*_b*_aOH*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:OH_CP_CS @atom:*_b*_aOH*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:OH_CW_CS @atom:*_b*_aOH*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:OH_HO_DM @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:OH_P~_OH @atom:*_b*_aOH*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:OH_P~_OS @atom:*_b*_aOH*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:OH_SY_CA @atom:*_b*_aOH*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:OH_SY_CT @atom:*_b*_aOH*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:ON_NO_ON @atom:*_b*_aON*_d*_i* @atom:*_b*_aNO*_d*_i* @atom:*_b*_aON*_d*_i* - @angle:ON_N~_ON @atom:*_b*_aON*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aON*_d*_i* - @angle:OS_B~_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aB~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:OS_CB_CB @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:OS_CM_HC @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:OS_CO_CT @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:OS_CO_HC @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:OS_CO_OH @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:OS_CO_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:OS_CW_C= @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:OS_CW_CS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:OS_C~_CA @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:OS_C~_CT @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:OS_C~_N~ @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:OS_P~_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:OS_SY_F~ @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:OS_SY_OY @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOY*_d*_i* - @angle:OS_Si_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:OU_U~_OU @atom:*_b*_aOU*_d*_i* @atom:*_b*_aU~*_d*_i* @atom:*_b*_aOU*_d*_i* - @angle:OY_SY_CA @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:OY_SY_CT @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:OY_SY_F~ @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:OY_SY_NT @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:OY_SY_N~ @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:OY_SY_OH @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:OY_SY_OY__1 @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOY*_d*_i* - @angle:OY_SY_OY__2 @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOY*_d*_i* - @angle:OY_SZ_CT @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSZ*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:OY_SZ_DM @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSZ*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:O~_C~_Br @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:O~_C~_Cl @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCl*_d*_i* - @angle:O~_C~_HC @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:O~_C~_NE @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNE*_d*_i* - @angle:O~_C~_O2 @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* - @angle:O~_C~_OH @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:O~_C~_OS @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:O~_C~_O~ @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:O~_C°_O~ @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC°*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:O~_P~_OH @atom:*_b*_aO~*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:O~_P~_OS @atom:*_b*_aO~*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:P~_CA_CA @atom:*_b*_aP~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:P~_OS_P~ @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aP~*_d*_i* - @angle:S=_C~_HC @atom:*_b*_aS=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:SA_CP_C! @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:SA_CP_C= @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:SA_CP_CM @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:SA_CP_CS @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:SA_CP_CT @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:SA_CP_CV @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:SA_CP_CY @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCY*_d*_i* - @angle:SA_CP_HA @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:SA_CP_NT @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:SA_CP_OH @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:SA_CP_OS @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:SA_CP_SH @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSH*_d*_i* - @angle:SA_CP_S~ @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:SA_CR_HA @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:SA_CW_CT @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:SH_CW_CS @atom:*_b*_aSH*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:SH_HS_DM @atom:*_b*_aSH*_d*_i* @atom:*_b*_aHS*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:SY_CA_CA @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:SY_CT_F~ @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:SY_CT_HC @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:SY_NT_H~ @atom:*_b*_aSY*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:SY_N~_CT @atom:*_b*_aSY*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:SY_OH_HO @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:SZ_CT_HC @atom:*_b*_aSZ*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:Si_CT_HC @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:Si_OH_HO @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:Si_OS_Si @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSi*_d*_i* - @angle:S~_CA_CA @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:S~_CB_CB @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:S~_CM_CM @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:S~_CM_NA @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:S~_CM_N§ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:S~_CR_CT @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:S~_CR_NT @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:S~_CR_N~ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:S~_CW_CS @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:S~_CW_CV @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:S~_CW_HA @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:S~_CW_N~ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:S~_CZ_CZ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:YC_CY_CY @atom:*_b*_aYC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* - @angle:tipH_tipO_tipH @atom:*_b*_atipH*_d*_i* @atom:*_b*_atipO*_d*_i* @atom:*_b*_atipH*_d*_i* - @angle:spcH_spcO_spcH @atom:*_b*_aspcH*_d*_i* @atom:*_b*_aspcO*_d*_i* @atom:*_b*_aspcH*_d*_i* - @angle:opcH_opcO_opcH @atom:*_b*_aopcH*_d*_i* @atom:*_b*_aopcO*_d*_i* @atom:*_b*_aopcH*_d*_i* - } # (end of angles by type) - - - # ----------- Dihedral Interactions: ------------ - # https://docs.lammps.org/dihedral_opls.html - # Syntax: - # dihedral_coeff DihedralTypeName parameters... - - - write_once("In Settings") { - dihedral_coeff @dihedral:€€_€€_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide - dihedral_coeff @dihedral:€€_C£_CB_€€ 0.0 3.35 0.0 0.0 # - dihedral_coeff @dihedral:€€_C£_CW_€€ 0.0 13.05 0.0 0.0 # - dihedral_coeff @dihedral:€€_C€_Br_XB 0.000 0.000 0.000 0.0 # halogen bond - dihedral_coeff @dihedral:€€_C€_Cl_XC 0.000 0.000 0.000 0.0 # halogen bond - dihedral_coeff @dihedral:€€_C€_I~_XI 0.000 0.000 0.000 0.0 # halogen bond - dihedral_coeff @dihedral:€€_CA_CA_€€ 0.0 7.250 0.0 0.0 # in aromatic ring - dihedral_coeff @dihedral:€€_CA_CB_€€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:€€_CB_CB_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_CB_CN_€€ 0.0 6.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CB_CS_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_CK_NA_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CK_NB_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CK_NC_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CM_CM_€€ 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:€€_CM_CS_€€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:€€_CM_CU_€€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:€€_CM_CW_€€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:€€_CR_CS_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_CR_NA_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CR_NB_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CR_NC_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CS_CW_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_CS_C~_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_CW_CV_€€ 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:€€_CW_CW_€€ 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:€€_CW_NA_€€__1 0.0 2.80 0.0 0.0 # - dihedral_coeff @dihedral:€€_CW_NA_€€__2 0.0 3.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CW_NB_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CY_CY_€€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:€€_CY_C^_€€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:€€_CY_N^_€€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:€€_CY_S~_€€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:€€_CZ_CZ_€€ 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:€€_C|_C|_€€ 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:€€_C~_CB_€€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:€€_NA_CB_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_NA_CN_€€ 0.0 3.05 0.0 0.0 # - dihedral_coeff @dihedral:€€_NA_CR_€€ 0.0 4.65 0.0 0.0 # - dihedral_coeff @dihedral:€€_NA_CW_€€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:€€_NA_NB_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_NB_CB_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_NB_CR_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_NB_CU_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_NB_CV_€€ 0.0 4.80 0.0 0.0 # - dihedral_coeff @dihedral:€€_NB_NB_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_NC_CA_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_NC_CB_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_NC_CQ_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_NC_CR_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_N~_CB_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_N~_CQ_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_N~_CS_€€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:€€_N~_CU_€€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:€€_N~_CW_€€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:€€_Zn_N~_€€ 0.000 0.000 0.000 0.0 # JACS 113, 8262 (91) - dihedral_coeff @dihedral:€€_Zn_O~_€€ 0.000 0.000 0.000 0.0 # JACS 113, 8262 (91) - dihedral_coeff @dihedral:€€_CA_CZ_NZ 0.0 0.0 0.0 0.0 # nitriles - dihedral_coeff @dihedral:€€_CA_N2_H~ 0.0 2.133 0.0 0.0 # aniline-like - dihedral_coeff @dihedral:€€_CA_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles - dihedral_coeff @dihedral:€€_CA_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide - dihedral_coeff @dihedral:€€_CQ_N2_H~ 0.0 2.133 0.0 0.0 # aniline-like - dihedral_coeff @dihedral:€€_CT_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:€€_CT_CZ_NZ 0.0 0.0 0.0 0.0 # nitriles - dihedral_coeff @dihedral:€€_CT_C~_O~ 0.000 0.000 0.000 0.0 # peptides - dihedral_coeff @dihedral:€€_CT_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles - dihedral_coeff @dihedral:€€_CT_SY_N~ 0.0 0.0 0.0 0.0 # sulfonamide - dihedral_coeff @dihedral:€€_CT_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide - dihedral_coeff @dihedral:€€_C|_CZ_NZ 0.0 0.0 0.0 0.0 # nitriles - dihedral_coeff @dihedral:€€_N~_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide - dihedral_coeff @dihedral:€T_CT_C~_O2 0.000 0.820 0.000 0.0 # carboxylate ?=C,N - dihedral_coeff @dihedral:€T_CT_C~_O~ 0.000 0.820 0.000 0.0 # carboxylate ?=C,N - dihedral_coeff @dihedral:C£_CT_CT_C~ -1.697 -0.456 0.585 0.0 # - dihedral_coeff @dihedral:C€_CA_CB_C€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:C€_CA_CB_N€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:C€_CB_CB_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_CS_CW_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_CS_CW_H€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_CS_CW_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_CT_NA_C€ 0.000 0.000 0.000 0.0 # heterocycles - dihedral_coeff @dihedral:C€_CT_N§_C€ 0.000 0.000 0.000 0.0 # heterocycles - dihedral_coeff @dihedral:C€_CW_CV_C€ 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:C€_CW_CW_C€ 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:C€_NA_CB_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_NA_CB_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_NA_CW_C€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:C€_NA_CW_H€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:C€_NB_CB_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_NC_CA_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_NC_CB_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_NC_CB_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_NC_CQ_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_N^_CT_C€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:C€_N~_CQ_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:H€_CT_NA_C€ 0.000 0.000 0.000 0.0 # heterocycles - dihedral_coeff @dihedral:H€_CT_N§_C€ 0.000 0.000 0.000 0.0 # heterocycles - dihedral_coeff @dihedral:H€_CW_CW_C€ 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:N€_CA_CA_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:N€_CA_CB_C€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:N€_CA_CB_N€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:N€_CB_CB_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:N€_CB_CB_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:N€_CR_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:N€_CR_CW_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:N€_CR_NA_C€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:N€_CR_NB_C€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:N€_CW_CW_N€ 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:N€_C~_CB_C€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:N€_C~_CB_N€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:N€_NA_CW_C€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:N€_NA_CW_H€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:O€_CA_CA_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:O€_CA_CA_O€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:S€_CA_CA_S€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_CA_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol - dihedral_coeff @dihedral:C€_CW_CV_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:C€_CW_CW_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:C€_NA_CT_CT__1 1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:C€_NA_CT_CT__2 0.00 -0.576 0.0 0.0 # Ping added for .. - dihedral_coeff @dihedral:C€_NA_CT_OS__1 1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:C€_NA_CT_OS__2 0.00 -1.876 0.0 0.0 # Ping added for chi in nucleoside - dihedral_coeff @dihedral:C€_NC_CQ_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_N^_CT_HC 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:C€_N~_CQ_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_N§_CT_CT 1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:C€_N§_CT_OS 1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:H€_CW_CW_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:N€_CA_N2_H~ 0.000 3.80 0.0 0.0 # aniline-like - dihedral_coeff @dihedral:N€_CA_NT_H~ 0.000 3.80 0.0 0.0 # aniline-like - dihedral_coeff @dihedral:N€_CA_SH_HS 0.850 2.660 0.000 0.0 # 2-thiopyridine, JT-R 2014/04 AA/CM1A - dihedral_coeff @dihedral:N€_CR_SA_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:N€_CT_OS_CT -0.50 -1.50 1.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:N€_CW_CW_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:O€_CB_CS_NC 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:O€_CT_CA_CA 0.000 0.000 0.000 0.0 # benzyl alcohols & ethers - dihedral_coeff @dihedral:CT_CT_C£_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_C£_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CT_CT_C£_CB 0.000 0.000 0.000 0.0 # 3-ethylindole - dihedral_coeff @dihedral:CT_CT_C£_CW -0.714 0.000 0.000 0.0 # 3-ethylindole - dihedral_coeff @dihedral:HC_CT_C£_CB 0.000 0.000 0.000 0.0 # 3-methylindole - dihedral_coeff @dihedral:HC_CT_C£_CW 0.000 0.000 -0.480 0.0 # 3-methylindole - dihedral_coeff @dihedral:CA_CA_N~_€€ 0.0 2.100 0.0 0.0 # N-phenylamide - dihedral_coeff @dihedral:CT_CT_CK_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CT_CT_CQ_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CT_CT_CR_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CT_CT_CS_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CT_CT_CU_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CT_CT_CV_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CT_CT_CW_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CY_CY_N^_€€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:Cl_CT_CS_€€ 0.000 -0.400 0.000 0.0 # chloromethyl aromatic - dihedral_coeff @dihedral:Cl_CT_CW_€€ 0.000 -0.400 0.000 0.0 # chloromethyl aromatic - dihedral_coeff @dihedral:F~_CT_CS_€€ 0.000 0.450 0.000 0.0 # fluoromethyl aromatic - dihedral_coeff @dihedral:F~_CT_CW_€€ 0.000 0.450 0.000 0.0 # fluoromethyl aromatic - dihedral_coeff @dihedral:HA_CR_NA_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:HA_CR_NB_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:HA_CU_CW_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_CU_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HC_CT_CK_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CP_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CQ_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CR_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CS_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CU_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CV_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CW_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:H~_NA_CB_€€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:H~_NA_CR_€€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:H~_NA_CW_€€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:H~_N~_CQ_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:H~_N~_CT_€€ 0.000 0.000 0.000 0.0 # peptides - dihedral_coeff @dihedral:LP_NB_CR_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NB_CV_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NB_NA_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:N~_CY_CY_€€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:C~_CT_CT_C£ -0.506 0.975 0.000 0.0 # Chi-1' Trp OPLS-AA/M - dihedral_coeff @dihedral:HC_CT_CT_C£ 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:N~_CT_CT_C£ -0.588 1.020 0.665 0.0 # Chi-1 Trp OPLS-AA/M - dihedral_coeff @dihedral:C!_C!_CB_O€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C2_C2_C2_O€ -2.500 1.250 3.100 0.0 # UA etherol with scl14 = 2,2 - dihedral_coeff @dihedral:C2_CH_C2_O€ -2.500 1.250 3.100 0.0 # UA etherol with scl14 = 2,2 - dihedral_coeff @dihedral:C3_C2_C2_O€ -2.500 1.250 3.100 0.0 # UA etherol with scl14 = 2,2 - dihedral_coeff @dihedral:C=_CM_CT_O€ 0.500 0.0 0.0 0.0 # allyl alcohols, ethers - dihedral_coeff @dihedral:CA_C!_CM_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CU_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CU_N€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CV_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CW_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_CA_CA_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_O€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_S€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CO_O€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CA_CA_CT_N€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CA_CA_CT_O€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CM_C=_CT_O€ 0.500 0.0 0.0 0.0 # allyl alcohols, ethers - dihedral_coeff @dihedral:CM_CM_CT_O€ 0.500 0.0 0.0 0.0 # allyl alcohols, ethers - dihedral_coeff @dihedral:CS_CS_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CT_C=_C~_O€ 0.900 0.230 -0.505 0.0 # 2-Me-1,3-butadiene-like - dihedral_coeff @dihedral:CT_CA_CA_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CT_CA_CA_O€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CT_CA_CA_S€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CT_CM_CT_O€ 1.3 -0.50 0.0 0.0 # alcohols, ethers AA - dihedral_coeff @dihedral:CT_CM_C~_O€ 0.900 0.230 -0.505 0.0 # 2-Me-1,3-butadiene-like - dihedral_coeff @dihedral:CT_CT_CC_N€ 2.366 -0.262 0.505 0.0 # " - dihedral_coeff @dihedral:CT_CT_CO_O€ 1.3 -0.50 0.0 0.0 # alcohols, ethers OPLS/2020 - dihedral_coeff @dihedral:CT_CT_CT_O€__1 1.3 -0.50 0.0 0.0 # alcohols, ethers OPLS/2020 - dihedral_coeff @dihedral:CT_CT_CT_O€__2 -1.336 0.0 0.0 0.0 # hexopyranoses - dihedral_coeff @dihedral:CT_C~_NC_O€ 0.0 14.0 0.0 0.0 # oxime - dihedral_coeff @dihedral:CT_OS_CT_O€ -0.521 -2.018 1.996 0.0 # acetals AA (Sugars:see 150-155) - dihedral_coeff @dihedral:CW_CV_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CW_CV_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CZ_CM_CM_C€ 0.0 14.0 0.0 0.0 # enyne - dihedral_coeff @dihedral:C~_CT_CT_S€ -3.323 0.529 0.000 0.0 # Chi-1 for Cys OPLS-AA/M - dihedral_coeff @dihedral:HA_C=_C=_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_O€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_S€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CM_C!_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CS_CW_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CS_CW_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_CV_C€ 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:HC_CM_CT_O€ 0.0 0.0 0.300 0.0 # alcohols, ethers AA - dihedral_coeff @dihedral:HC_CT_CC_N€ 0.000 0.000 0.419 0.0 # HID, HIE, HIP, 5-ethylimidazole - dihedral_coeff @dihedral:HC_CT_OS_C€ 0.0 0.0 0.76 0.0 # ethers AA - dihedral_coeff @dihedral:HC_CY_N^_C€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:HC_C~_NC_O€ 0.0 14.0 0.0 0.0 # oxime - dihedral_coeff @dihedral:NA_CS_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NA_CS_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NB_CV_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NB_CV_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NC_C!_CU_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NC_C!_CU_N€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NC_CA_CB_O€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NC_CS_CS_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:N~_CT_CT_S€ 2.055 0.529 0.544 0.0 # Chi-1 for Cys OPLS-AA/M - dihedral_coeff @dihedral:O2_P~_OS_C€ 0.0 0.0 0.562 0.0 # MeOPO3 (2-) mll - dihedral_coeff @dihedral:OS_CS_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:OS_CS_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:O~_C~_CB_C€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:O~_C~_CB_N€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:O~_C~_CR_N€ 0.000 0.000 0.000 0.0 # heterocycles - dihedral_coeff @dihedral:O~_C~_CR_O€ 0.000 0.000 0.000 0.0 # heterocycles - dihedral_coeff @dihedral:C!_C!_CA_NC 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C!_C!_CM_C~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C!_C!_NC_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C!_C!_N~_C~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C!_CA_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C!_CA_CA_NC 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C2_C2_C2_Br -2.000 0.500 3.250 0.0 # UA bromoalkane " " " - dihedral_coeff @dihedral:C2_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:C2_C2_C2_F~ -2.000 0.700 3.000 0.0 # UA fluoroalkane " " " - dihedral_coeff @dihedral:C2_C2_OH_HO 0.300 0.000 1.300 0.0 # Alcohols with scl14 = 2,2 - dihedral_coeff @dihedral:C2_CH_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:C2_CH_OH_HO 0.300 0.000 0.500 0.0 # Alcohols with scl14 = 2,2 - dihedral_coeff @dihedral:C2_CT_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:C2_CT_OH_HO 0.0 0.0 0.200 0.0 # Alcohols with scl14 = 2,2 - dihedral_coeff @dihedral:C3_C2_C2_Br -2.000 0.500 3.250 0.0 # UA bromoalkane " " " - dihedral_coeff @dihedral:C3_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:C3_C2_C2_C3 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:C3_C2_C2_F~ -2.000 0.700 3.000 0.0 # UA fluoroalkane " " " - dihedral_coeff @dihedral:C3_C2_OH_HO 0.300 0.000 1.300 0.0 # Alcohols with scl14 = 2,2 - dihedral_coeff @dihedral:C3_C2_OS_C2 -7.4 3.0 1.8 0.0 # UA ether with scl14 = 2,2 - dihedral_coeff @dihedral:C3_C2_OS_C3 -8.4 3.0 1.8 0.0 # UA ether with scl14 = 2,2 - dihedral_coeff @dihedral:C3_CH_OH_HO 0.300 0.000 0.500 0.0 # Alcohols with scl14 = 2,2 - dihedral_coeff @dihedral:C3_CT_OH_HO 0.0 0.0 0.200 0.0 # Alcohols with scl14 = 2,2 - dihedral_coeff @dihedral:C=_C!_C!_NC 0.0 2.01 0.0 0.0 # biaryl_22 - dihedral_coeff @dihedral:C=_C!_CP_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C=_C!_CP_S~ 0.0 1.33 0.0 0.0 # biaryl_26 - dihedral_coeff @dihedral:C=_C!_CR_NA 0.0 2.0 0.0 0.0 # biaryl_29 - dihedral_coeff @dihedral:C=_C!_CR_NB 0.0 1.59 0.0 0.0 # biaryl_29 - dihedral_coeff @dihedral:C=_C!_CS_CP 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C=_C!_CS_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C=_C!_CS_CW 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C=_C!_CW_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C=_C!_CW_NA 0.0 2.0 0.0 0.0 # biaryl_27 - dihedral_coeff @dihedral:C=_C!_CW_NS 0.0 3.01 0.0 0.22 # biaryl_28 keep V4 - dihedral_coeff @dihedral:C=_C!_CW_OS 0.0 1.73 0.0 0.0 # biaryl_25 - dihedral_coeff @dihedral:C=_C!_NX_CW 0.0 1.47 0.0 -0.07 # biaryl_30 - dihedral_coeff @dihedral:C=_C=_CT_CT 0.346 0.405 -0.904 0.0 # alkenes - guess - dihedral_coeff @dihedral:C=_CA_CA_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C=_CA_CA_CT 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C=_CA_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C=_CM_CT_CT 0.346 0.405 -0.904 0.0 # alkenes - dihedral_coeff @dihedral:C=_CM_OS_CT -3.5 3.0 0.0 0.0 # vinyl ether - dihedral_coeff @dihedral:C=_CT_OH_HO -0.9 0.0 0.0 0.0 # allyl alcohols - dihedral_coeff @dihedral:C=_C|_C|_C= 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:C=_N=_C~_CT 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C=_N=_C~_HC 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_C!_C!_CA 0.0 1.65 0.0 -0.05 # biaryl_1 CCSD-compromise (sue, m - dihedral_coeff @dihedral:CA_C!_C!_NA 0.0 1.6 0.0 -0.18 # biaryl_21 keep V4 - dihedral_coeff @dihedral:CA_C!_C!_NC 0.0 2.01 0.0 0.0 # biaryl_3 - dihedral_coeff @dihedral:CA_C!_CA_NC 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_C!_CP_CS 0.0 1.49 0.0 0.0 # biaryl_5 - dihedral_coeff @dihedral:CA_C!_CP_S~ 0.0 1.33 0.0 0.0 # biaryl_7 - dihedral_coeff @dihedral:CA_C!_CR_NA 0.0 2.0 0.0 0.0 # biaryl_9 - dihedral_coeff @dihedral:CA_C!_CR_NB 0.0 1.59 0.0 0.0 # biaryl_10 - dihedral_coeff @dihedral:CA_C!_CR_OA 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CR_SA 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CS_CP 0.0 1.49 0.0 0.0 # biaryl_5 - dihedral_coeff @dihedral:CA_C!_CS_CS 0.0 1.49 0.0 0.0 # biaryl_3,4 - dihedral_coeff @dihedral:CA_C!_CS_CW 0.0 1.49 0.0 0.0 # biaryl_4 - dihedral_coeff @dihedral:CA_C!_CU_NB 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CV_NB__1 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CV_NB__2 0.0 1.59 0.0 0.0 # 4-phenyltriazole - dihedral_coeff @dihedral:CA_C!_CW_CS 0.0 1.49 0.0 0.0 # biaryl_5 - dihedral_coeff @dihedral:CA_C!_CW_NA__1 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CW_NA__2 0.0 2.0 0.0 0.0 # biaryl_7 - dihedral_coeff @dihedral:CA_C!_CW_NS 0.0 3.01 0.0 0.22 # biaryl_8 keep V4 - dihedral_coeff @dihedral:CA_C!_CW_OS 0.0 1.73 0.0 0.0 # biaryl_6 - dihedral_coeff @dihedral:CA_C!_CW_SA 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_C~_CA 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_NA_CW 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_NA_NB 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_NC_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_C!_NX_CW 0.0 1.47 0.0 -0.07 # biaryl_10 - dihedral_coeff @dihedral:CA_C!_NX_NB 0.0 1.76 0.0 0.0 # biaryl_11 - dihedral_coeff @dihedral:CA_C!_N~_CM 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_N~_C~__1 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_N~_C~__2 0.0 1.76 0.0 0.23 # biaryl_62 - dihedral_coeff @dihedral:CA_C=_CM_CT 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CA_C=_CM_HC 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CA_CA_Br_XB 0.000 0.000 0.000 0.0 # halogen bond - dihedral_coeff @dihedral:CA_CA_C!_C! 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_C!_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_C!_NC 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_C=_HC 0.0 0.0 0.0 0.0 # styrene - generic - JT-R remove V3 - - dihedral_coeff @dihedral:CA_CA_CA_Br 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_C! 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_CM 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_CY 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_Cl 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_F~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_I~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CB_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CB_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CM_HC 0.0 0.0 0.0 0.0 # styrene - generic - JT-R remove V3 - - dihedral_coeff @dihedral:CA_CA_CT_Br 0.0 0.0 0.400 0.0 # alkyl bromide - dihedral_coeff @dihedral:CA_CA_CT_N~ 0.0 1.1 2.59 0.47 # VHL_compounds - dihedral_coeff @dihedral:CA_CA_CT_P~ 0.0 0.0 0.00 0.0 # phosphonates - dihedral_coeff @dihedral:CA_CA_Cl_XC 0.000 0.000 0.000 0.0 # halogen bond - dihedral_coeff @dihedral:CA_CA_C|_HC 0.0 0.0 -0.372 0.0 # triene - generic - dihedral_coeff @dihedral:CA_CA_C~_CT 0.0 0.2 0.0 0.0 # aryl ketone - dihedral_coeff @dihedral:CA_CA_C~_HC 0.0 0.2 0.0 0.0 # aryl aldehyde - dihedral_coeff @dihedral:CA_CA_C~_N~ 0.000 1.100 0.0 0.0 # aryl amides - dihedral_coeff @dihedral:CA_CA_C~_OH 0.0 2.100 0.0 0.0 # aryl acid, ester - dihedral_coeff @dihedral:CA_CA_C~_OS 0.0 2.100 0.0 0.0 # aryl acid, ester - dihedral_coeff @dihedral:CA_CA_C~_O~ 0.0 2.100 0.0 0.0 # aryl carbonyl - dihedral_coeff @dihedral:CA_CA_I~_XI 0.000 0.000 0.000 0.0 # halogen bond - dihedral_coeff @dihedral:CA_CA_N2_H~ 0.0 2.133 0.0 0.0 # aniline JT-R 2014/04 fit AA to MP2/au - dihedral_coeff @dihedral:CA_CA_NO_ON 0.0 1.15 0.0 0.0 # nitrobenzene - dihedral_coeff @dihedral:CA_CA_NT_CQ 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:CA_CA_NT_CR 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:CA_CA_NT_CT 0.0 3.880 0.0 0.15 # substituted-aniline JT-R 2014/04 AA/C - dihedral_coeff @dihedral:CA_CA_NT_CW 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:CA_CA_NT_H~ 0.0 2.133 0.0 0.0 # aniline JT-R 2014/04 fit AA to MP2/au - dihedral_coeff @dihedral:CA_CA_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles - dihedral_coeff @dihedral:CA_CA_N~_CQ 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:CA_CA_N~_CR 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:CA_CA_N~_CT 0.0 2.100 0.0 0.0 # N-phenylamide - dihedral_coeff @dihedral:CA_CA_N~_CW 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:CA_CA_N~_C~ 0.0 2.100 0.0 0.0 # N-phenylamide - dihedral_coeff @dihedral:CA_CA_N~_H~ 0.0 2.100 0.0 0.0 # N-phenylamide - dihedral_coeff @dihedral:CA_CA_OS_C~ 0.0 2.500 0.0 0.0 # phenyl acetate - dihedral_coeff @dihedral:CA_CA_OS_P~ 0.0 2.990 0.00 0.0 # PhOPO3 (2-) mll - dihedral_coeff @dihedral:CA_CA_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol JT-R 2014/04 AA/CM1A f - dihedral_coeff @dihedral:CA_CA_SY_CT 0.0 -0.9 0.0 0.0 # sulfone 10/00 B3LYP PhSO2Me - dihedral_coeff @dihedral:CA_CA_SY_N~ 1.656 -0.768 -0.117 0.0 # sulfonamide - dihedral_coeff @dihedral:CA_CA_Si_H~ 0.000 0.000 0.260 0.0 # silane - dihedral_coeff @dihedral:CA_CB_CA_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CB_CB_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CA_CT_CT_C~ -1.697 -0.456 0.585 0.0 # aldehyde & ketone & acyl halide - dihedral_coeff @dihedral:CA_CT_CT_N3 1.000 0.0 0.0 0.0 # phenethylammonium - JACS 119,12292(97 - dihedral_coeff @dihedral:CA_CT_CT_NT -0.800 0.0 0.0 0.0 # phenethylamines - fit " - dihedral_coeff @dihedral:CA_CT_C~_O~ 0.000 0.546 0.000 0.0 # RCOOH acid - dihedral_coeff @dihedral:CA_CT_OH_HO 0.75 0.0 0.0 0.0 # benzyl alcohols OPLS/2020 - dihedral_coeff @dihedral:CA_CT_P~_O2 0.0 0.0 0.00 0.0 # phosphonates - dihedral_coeff @dihedral:CA_CT_P~_OS 2.25 0.0 0.00 0.0 # phosphonates - dihedral_coeff @dihedral:CA_CY_CY_CM 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:CA_CY_CY_CT 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:CA_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:CA_C|_C|_C= 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:CA_C|_C|_CA 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:CA_C|_C|_CT 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:CA_C|_C|_HC 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:CA_C~_N~_CA 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CA_C~_N~_CS 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CA_C~_N~_CW 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CA_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides - dihedral_coeff @dihedral:CA_C~_OH_HO 4.000 5.000 0.00 0.0 # benzoic acids - dihedral_coeff @dihedral:CA_C~_OS_CT 4.000 5.000 0.00 0.0 # benzoic esters - dihedral_coeff @dihedral:CA_NC_CA_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_NC_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_NC_NC_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_NC_NC_CT 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_NM_CT_HC 0.000 0.000 0.000 0.0 # " - dihedral_coeff @dihedral:CA_N~_CT_HC 0.000 0.000 0.000 0.0 # " - dihedral_coeff @dihedral:CA_OS_CA_CA 3.25 2.16 1.28 0.36 # biaryl_ether_1 - dihedral_coeff @dihedral:CA_SY_CM_CM 0.500 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:CA_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:CA_SY_OH_HO 2.0 0.0 0.0 0.0 # sulfonic acid 7/08 B3LYP - dihedral_coeff @dihedral:CB_CA_CB_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CB_CA_N2_H~ 0.0 2.133 0.0 0.0 # aniline-like - dihedral_coeff @dihedral:CB_CB_CB_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CB_CB_CB_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CB_SY_CM_CM 0.500 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:CB_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:CF_CF_CF_CF 6.622 0.948 -1.388 -2.118 # perfluoroalkane JPC 105, 4118 (2001) - dihedral_coeff @dihedral:CF_CF_CF_F~ 0.300 0.0 0.400 0.0 # perfluoroalkane JPC 105, 4118 (2001) - dihedral_coeff @dihedral:CH_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:CH_C2_C2_CH -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:CH_C2_OH_HO 0.300 0.000 1.300 0.0 # Alcohols with scl14 = 2,2 - dihedral_coeff @dihedral:CK_NA_CT_CT__1 2.756 -0.872 -3.680 0.0 # Ping added,nucleoside - dihedral_coeff @dihedral:CK_NA_CT_CT__2 -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CK_NA_CT_OS -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CK_N§_CT_CT -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CK_N§_CT_OS__1 3.132 -1.491 2.744 0.0 # Ping added,nucleoside - dihedral_coeff @dihedral:CK_N§_CT_OS__2 -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CM_C=_C=_CM 1.423 4.055 0.858 0.0 # diene C=C-C=C - dihedral_coeff @dihedral:CM_C=_C=_CT 0.0 0.0 -0.372 0.0 # diene - generic - dihedral_coeff @dihedral:CM_C=_C=_HC 0.0 0.0 -0.372 0.0 # diene - generic - dihedral_coeff @dihedral:CM_C=_CA_CA 0.0 3.431 0.0 0.0 # styrene JT-R 2014/04 to MP2/aug-ccpVT - dihedral_coeff @dihedral:CM_C=_CA_NC 0.797 4.193 -0.564 -0.282 # vinylpyridine - JT-R 2014/04 fit AA t - dihedral_coeff @dihedral:CM_C=_C|_CT 0.0 0.0 -0.372 0.0 # triene - generic - dihedral_coeff @dihedral:CM_C=_C|_HC 0.0 0.0 -0.372 0.0 # triene - generic - dihedral_coeff @dihedral:CM_C=_C~_OH 3.2 -3.0 0.0 0.0 # acrylic acid - dihedral_coeff @dihedral:CM_C=_C~_O~ 2.5 6.0 0.0 0.0 # acrolein - dihedral_coeff @dihedral:CM_CA_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CM_CM_CA_CA 0.0 3.431 0.0 0.0 # styrene JT-R 2014/04 fit to MP2/aug-c - dihedral_coeff @dihedral:CM_CM_CA_NC 0.797 4.193 -0.564 -0.282 # vinylpyridine - JT-R 2014/04 fit AA t - dihedral_coeff @dihedral:CM_CM_CP_SA -2.0 4.2 -0.35 0.0 # 2-vinyl thiophenes JT-R 2014/04 fit A - dihedral_coeff @dihedral:CM_CM_CT_CT 0.346 0.405 -0.904 0.0 # alkenes - dihedral_coeff @dihedral:CM_CM_CT_F~ 0.500 0.0 0.0 0.0 # allyl CF3 - dihedral_coeff @dihedral:CM_CM_CW_CS 0.0 3.431 0.0 0.0 # vinyl pyrrole JT-R 2014/04 - dihedral_coeff @dihedral:CM_CM_CW_NA -0.70 3.60 0.0 0.0 # JT-R 2014/04 fit AA/CM1A to MP2/aug- - dihedral_coeff @dihedral:CM_CM_CW_OA 0.0 3.2 -1.3 0.0 # 2-vinylfuran JT-R 2014/04 fit AA/CM1A - dihedral_coeff @dihedral:CM_CM_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:CM_CM_C~_NM 2.000 0.000 0.0 0.0 # tertiary amide - dihedral_coeff @dihedral:CM_CM_C~_N~ 2.000 0.000 0.0 0.0 # vinyl amides - dihedral_coeff @dihedral:CM_CM_C~_OH 3.2 -3.0 0.0 0.0 # acrylic acid-like - dihedral_coeff @dihedral:CM_CM_C~_O~ 2.5 6.0 0.0 0.0 # acrolein-like - dihedral_coeff @dihedral:CM_CM_OS_CA -3.5 5.0 0.0 0.0 # phenyl vinyl ether wlj 1/19 - dihedral_coeff @dihedral:CM_CM_OS_CT -3.5 3.0 0.0 0.0 # vinyl ether - dihedral_coeff @dihedral:CM_CT_OH_HO -0.9 0.0 0.0 0.0 # allyl alcohols - dihedral_coeff @dihedral:CM_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:CM_CZ_CZ_HC 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:CM_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides - dihedral_coeff @dihedral:CP_CS_CS_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:CQ_N~_CT_CA 0.000 0.000 0.000 0.0 # - dihedral_coeff @dihedral:CQ_N~_CT_CT 0.000 0.000 0.000 0.0 # - dihedral_coeff @dihedral:CR_NA_CT_CT -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CR_NA_CT_C~ 3.42 0.2 -2.51 0.0 # VHL_5 - dihedral_coeff @dihedral:CR_NA_CT_OS -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CR_NB_CU_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CR_NB_CV_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CR_NB_CV_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CR_N§_CT_CT -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CR_N§_CT_OS -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CR_SA_CW_CV 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CS_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:CS_CP_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol - dihedral_coeff @dihedral:CS_CS_C!_NA 2.75 1.21 1.09 0.0 # biaryl_23,24 - dihedral_coeff @dihedral:CS_CS_C~_N~ 0.000 1.100 0.0 0.0 # aryl amides 6/8/06 - dihedral_coeff @dihedral:CS_CS_C~_O~ 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 - dihedral_coeff @dihedral:CS_CS_C~_S= 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 - dihedral_coeff @dihedral:CS_CW_C!_NA 2.75 1.21 1.09 0.0 # biaryl_25-27 - dihedral_coeff @dihedral:CS_CW_CT_CT 0.000 0.000 0.000 0.0 # aromatics JT-R 2014/04 added to pre - dihedral_coeff @dihedral:CS_CW_CT_C~ 0.08 -0.16 -0.33 0.43 # VHL_2 - dihedral_coeff @dihedral:CS_CW_C~_CW 0.000 1.500 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:CS_CW_C~_O~ 0.750 1.500 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:CS_CW_NS_CW 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:CS_CW_NT_CT 0.0 3.880 0.0 0.15 # substituted-aniline JT-R 2014/04 copy - dihedral_coeff @dihedral:CS_CW_NT_H~ 0.0 2.133 0.0 0.0 # aniline-like 2014/04 JT-R copy for 2- - dihedral_coeff @dihedral:CS_CW_OA_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CS_CW_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol - dihedral_coeff @dihedral:CS_C~_N~_CA 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CS_C~_N~_CS 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CS_C~_N~_CW 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CS_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides 6/8/06 - dihedral_coeff @dihedral:CT_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:CT_C=_C=_CM 0.900 0.230 -0.505 0.0 # 2-Me-1,3-butadiene - dihedral_coeff @dihedral:CT_C=_C=_CT 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:CT_C=_C=_HC 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:CT_C=_C|_CT 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:CT_CA_CA_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CT_CA_CA_CT 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CT_CM_C=_C= 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CT_CM_C=_CT 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CT_CM_C=_HC 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CT_CM_CA_CA 0.205 -0.531 0.000 0.0 # 1-methylstyrene - dihedral_coeff @dihedral:CT_CM_CM_CT 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CT_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CT_CM_CM_OH 0.0 14.0 0.0 0.0 # vinyl alcohol - dihedral_coeff @dihedral:CT_CM_CM_OS 0.0 14.0 0.0 0.0 # vinyl ether - dihedral_coeff @dihedral:CT_CM_CT_CT 2.817 -0.169 0.543 0.0 # alkenes - dihedral_coeff @dihedral:CT_CM_C°_CM 0.0 0.0 0.0 0.0 # allenes - dihedral_coeff @dihedral:CT_CP_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:CT_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:CT_CT_C+_CT 0.0 -1.0 0.00 0.0 # carbocation - dihedral_coeff @dihedral:CT_CT_C+_HC 0.0 -1.0 0.00 0.0 # carbocation - dihedral_coeff @dihedral:CT_CT_CA_CA 0.000 0.150 0.000 0.0 # ethyl benzene - dihedral_coeff @dihedral:CT_CT_CA_NC 0.0 0.0 0.418 0.183 # 2-ethylpyridine JT-R 2014/04 fit AA t - dihedral_coeff @dihedral:CT_CT_CQ_NC 0.0 0.5 -0.5 0.0 # diazine - dihedral_coeff @dihedral:CT_CT_CT_Br 0.0 0.0 0.400 0.0 # alkyl bromide - dihedral_coeff @dihedral:CT_CT_CT_CA 0.000 0.000 0.000 0.0 # alkyl benzenes - dihedral_coeff @dihedral:CT_CT_CT_CO 0.850 -0.200 0.200 0.0 # hydrocarbon OPLS/2020 - dihedral_coeff @dihedral:CT_CT_CT_CT__1 0.850 -0.200 0.200 0.0 # hydrocarbon OPLS/2020 - dihedral_coeff @dihedral:CT_CT_CT_CT__2 1.100 -0.200 0.200 0.0 # butane only OPLS/2020 - dihedral_coeff @dihedral:CT_CT_CT_CZ 0.000 -0.650 0.0 0.0 # alkyne, nitrile - dihedral_coeff @dihedral:CT_CT_CT_Cl 0.0 0.0 0.400 0.0 # alkyl chloride - dihedral_coeff @dihedral:CT_CT_CT_C~__1 -3.185 -0.825 0.493 0.0 # carboxylate ion - dihedral_coeff @dihedral:CT_CT_CT_C~__2 -1.697 -0.456 0.585 0.0 # aldehyde & ketone & acyl halide - dihedral_coeff @dihedral:CT_CT_CT_C~__3 -1.267 0.479 -0.486 0.0 # Chi-2 Gln OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_CT_C~__4 -0.885 1.025 -1.293 0.0 # Chi-2 Glu OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_CT_F~ 0.300 -0.4 0.400 0.0 # alkyl fluoride - dihedral_coeff @dihedral:CT_CT_CT_I~ 0.0 0.0 0.400 0.0 # alkyl iodide - dihedral_coeff @dihedral:CT_CT_CT_N3 2.732 -0.229 0.485 0.0 # ammonium ion all-atom - dihedral_coeff @dihedral:CT_CT_CT_NT 2.392 -0.674 0.550 0.0 # amine all-atom - dihedral_coeff @dihedral:CT_CT_CT_OH__1 2.0 -0.20 0.0 0.0 # alcohols OPLS/2020 - dihedral_coeff @dihedral:CT_CT_CT_OH__2 -1.552 0.0 0.000 0.0 # polyols AA - dihedral_coeff @dihedral:CT_CT_CT_OS 1.3 -0.50 0.0 0.0 # ethers OPLS/2020 - dihedral_coeff @dihedral:CT_CT_CT_SH 1.262 -0.198 0.465 0.0 # thiol all-atom (mod 11/99) - dihedral_coeff @dihedral:CT_CT_CT_SY 1.262 -0.198 0.465 0.0 # (mod 11/99) - dihedral_coeff @dihedral:CT_CT_CT_Si 0.400 0.000 0.200 0.0 # silane 1-silabutane - dihedral_coeff @dihedral:CT_CT_CT_S~ -1.565 -0.009 -0.450 0.0 # sulfide all-atom, Met OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_CW_NA 1.244 0.000 0.167 0.0 # 2-alkyl pyrrole - JT-R 2014/04 AA/CM1 - dihedral_coeff @dihedral:CT_CT_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:CT_CT_C~_Br 0.0 0.0 0.0 0.0 # acyl halide - dihedral_coeff @dihedral:CT_CT_C~_CT 1.454 -0.144 -0.775 0.0 # ketone - dihedral_coeff @dihedral:CT_CT_C~_Cl 0.0 0.0 0.0 0.0 # acyl halide - dihedral_coeff @dihedral:CT_CT_C~_F~ 0.0 0.0 0.0 0.0 # acyl halide - dihedral_coeff @dihedral:CT_CT_C~_HC 0.0 0.0 0.0 0.0 # aldehyde - dihedral_coeff @dihedral:CT_CT_C~_N~__1 1.779 0.419 -0.110 0.0 # Psi' peptides AA/M - dihedral_coeff @dihedral:CT_CT_C~_N~__2 2.844 -0.361 -0.325 0.0 # propanamide OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_C~_N~__3 3.260 0.440 0.600 0.0 # lastl (psi) torsion for beta-3-peptid - dihedral_coeff @dihedral:CT_CT_C~_N~__4 5.029 0.719 2.240 0.0 # Psi' Pro OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_C~_N~__5 1.494 -0.511 0.125 0.0 # Chi-2 Asn OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_C~_O2 0.000 1.000 1.350 0.0 # Chi-2 Asp OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_C~_OH__1 1.000 0.546 0.450 0.0 # RCOOH acid - dihedral_coeff @dihedral:CT_CT_C~_OH__2 0.0 1.412 0.00 0.0 # dicarboxylic acid - dihedral_coeff @dihedral:CT_CT_C~_OS 0.000 0.000 -0.5530 0.0 # esters - dihedral_coeff @dihedral:CT_CT_C~_O~__1 0.000 0.000 0.000 0.0 # peptides - dihedral_coeff @dihedral:CT_CT_C~_O~__2 0.406 1.304 0.139 0.0 # propanamide OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_C~_O~__3 0.000 0.546 0.000 0.0 # RCOOH acid - dihedral_coeff @dihedral:CT_CT_C~_O~__4 -0.750 -0.550 -0.250 0.0 # dicarboxylic acid - dihedral_coeff @dihedral:CT_CT_C~_O~__5 -0.277 1.228 -0.694 0.0 # aldehyde & ketone & acyl halide - dihedral_coeff @dihedral:CT_CT_C~_O~__6 -1.000 -1.900 -0.900 0.0 # 1,2-diacid monoanion - dihedral_coeff @dihedral:CT_CT_C~_O~__7 1.656 1.304 0.439 0.0 # Chi-2' Asn OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_N2_CA 1.829 0.243 -0.498 0.0 # ethylguanidinium ion - dihedral_coeff @dihedral:CT_CT_N2_H3 -0.190 -0.417 0.418 0.0 # guanidinium - dihedral_coeff @dihedral:CT_CT_N2_H~ -0.190 -0.417 0.418 0.0 # guanidinium - dihedral_coeff @dihedral:CT_CT_N3_CT 1.4379 -0.1238 0.2639 0.0 # 2ary ammonium - dihedral_coeff @dihedral:CT_CT_N3_H~ 0.000 0.000 0.347 0.0 # ammonium ion all-atom - dihedral_coeff @dihedral:CT_CT_NC_NZ 0.0 0.0 0.0 0.0 # azides - dihedral_coeff @dihedral:CT_CT_NM_CT 2.859 2.058 -11.266 0.0 # - dihedral_coeff @dihedral:CT_CT_NO_ON 0.0 0.40 0.0 0.0 # nitroethane - dihedral_coeff @dihedral:CT_CT_NT_H~__1 -0.190 -0.417 0.418 0.0 # amine all-atom See 197. - dihedral_coeff @dihedral:CT_CT_NT_H~__2 0.000 4.000 0.000 0.0 # azetidine - 4 membered cyclic amines - dihedral_coeff @dihedral:CT_CT_NT_H~__3 0.200 -0.417 0.418 0.0 # pyrrolidine 5 membered cyclic amines - dihedral_coeff @dihedral:CT_CT_NT_H~__4 0.819 -0.417 0.418 0.0 # cyclic amines - dihedral_coeff @dihedral:CT_CT_NT_H~__5 1.522 -0.417 0.418 0.0 # cyclic 1,4-diamines - dihedral_coeff @dihedral:CT_CT_N~_CT 2.859 2.058 -11.266 0.0 # " chi4 CG-CD-N-CA - dihedral_coeff @dihedral:CT_CT_N~_SY 2.929 -2.533 0.497 0.0 # sulfonamide - dihedral_coeff @dihedral:CT_CT_OH_HO__1 -0.5 0.2 0.3 0.0 # alcohols OPLS/2020 - dihedral_coeff @dihedral:CT_CT_OH_HO__2 2.674 -2.883 1.026 0.0 # hexopyranoses - dihedral_coeff @dihedral:CT_CT_OS_C~ -1.220 -0.126 0.4220 0.0 # esters - dihedral_coeff @dihedral:CT_CT_OS_P~ -1.42 -0.62 0.1 0.0 # methyl ethyl phosphate - dihedral_coeff @dihedral:CT_CT_P+_CT 1.000 -0.500 0.500 0.0 # " - dihedral_coeff @dihedral:CT_CT_SH_HS -0.759 -0.282 0.680 0.0 # thiol all-atom (mod 11/99) - dihedral_coeff @dihedral:CT_CT_SY_CT 0.0 0.0 0.0 0.0 # sulfone - dihedral_coeff @dihedral:CT_CT_SY_OY 0.0 0.0 0.0 0.0 # sulfone - dihedral_coeff @dihedral:CT_CT_Si_CT 0.800 0.000 0.200 0.0 # silane 2-silabutane - dihedral_coeff @dihedral:CT_CT_Si_H~ 0.000 0.000 0.260 0.0 # silane 1-silapropane - dihedral_coeff @dihedral:CT_CT_S~_CT 0.925 -0.576 0.677 0.0 # sulfide all-atom - dihedral_coeff @dihedral:CT_CT_S~_S~ 1.941 -0.836 0.935 0.0 # disulfide all-atom - dihedral_coeff @dihedral:CT_CW_OA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans - dihedral_coeff @dihedral:CT_CY_CM_CM 0.000 0.500 0.000 0.0 # vinylcyclopropane 6/23 - dihedral_coeff @dihedral:CT_CY_CY_CT 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:CT_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:CT_CZ_CZ_CM 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:CT_CZ_CZ_CT 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:CT_CZ_CZ_C| 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:CT_C|_C=_CT 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:CT_C|_C=_HC 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:CT_C|_CA_CA 0.205 -0.531 0.000 0.0 # 1-methylstyrene - dihedral_coeff @dihedral:CT_C|_C|_C= 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:CT_C|_C|_CT 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:CT_C~_C=_CM 0.8 -3.0 0.0 0.0 # methyl vinyl ketone - dihedral_coeff @dihedral:CT_C~_C~_CT 0.700 -1.500 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:CT_C~_NC_CT 0.0 14.0 0.0 0.0 # imine - dihedral_coeff @dihedral:CT_C~_NM_CT 0.000 4.900 0.000 0.0 # tert. amides 2/29/04 - dihedral_coeff @dihedral:CT_C~_N~_CA 2.300 6.089 0.000 0.0 # - dihedral_coeff @dihedral:CT_C~_N~_CT 2.300 6.089 0.000 0.0 # amides - V1 changed to 2.3 - dihedral_coeff @dihedral:CT_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides - dihedral_coeff @dihedral:CT_C~_N~_OH 4.542 6.603 1.045 0.0 # hydroxamic acids - dihedral_coeff @dihedral:CT_C~_OH_HO__1 1.500 5.500 0.00 0.0 # carboxylic acid - aliphatic - dihedral_coeff @dihedral:CT_C~_OH_HO__2 3.200 4.900 0.000 0.0 # 1,2-diacid monoanion - dihedral_coeff @dihedral:CT_C~_OS_CA 1.500 5.000 0.000 0.0 # phenyl acetate - dihedral_coeff @dihedral:CT_C~_OS_CT 4.669 5.124 0.0000 0.0 # esters - dihedral_coeff @dihedral:CT_N2_CA_N2 0.000 7.936 0.000 0.0 # methylguanidinium ion - dihedral_coeff @dihedral:CT_N2_CT_HC 0.000 0.000 0.000 0.0 # tert. amide - dihedral_coeff @dihedral:CT_N3_CA_CA 0.000 0.000 0.000 0.0 # anilinium ion - dihedral_coeff @dihedral:CT_NC_NC_CT 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CT_NC_NZ_NZ 0.0 0.0 0.0 0.0 # azides - dihedral_coeff @dihedral:CT_NM_CT_CT 4.753 -0.734 0.00 0.0 # - dihedral_coeff @dihedral:CT_NM_CT_C~ -1.737 1.251 -3.501 0.0 # - dihedral_coeff @dihedral:CT_NM_CT_HC 0.000 0.000 0.000 0.0 # tert. amide - dihedral_coeff @dihedral:CT_NS_CW_C! 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:CT_NS_CW_CS 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:CT_NT_CP_SA -1.10 0.12 0.0 0.6 # 2-amino thiophenes JT-R 2014/04 fit A - dihedral_coeff @dihedral:CT_NT_CT_CT__1 0.416 -0.128 0.695 0.0 # amine (repeated here so taken first b - dihedral_coeff @dihedral:CT_NT_CT_CT__2 1.536 -0.128 0.695 0.0 # exocyclic amines - dihedral_coeff @dihedral:CT_NT_CT_CT__3 1.464 -0.128 0.695 0.0 # exocyclic 1,4-diamines - dihedral_coeff @dihedral:CT_NT_CT_CT__4 0.416 -0.128 0.695 0.0 # amine all-atom - dihedral_coeff @dihedral:CT_NT_NT_CT 0.0 0.0 0.3 0.0 # generic hydrazines - dihedral_coeff @dihedral:CT_NT_NT_H~ 0.0 0.0 0.3 0.0 # generic - dihedral_coeff @dihedral:CT_NT_OH_HO 0.0 0.0 0.3 0.0 # generic - dihedral_coeff @dihedral:CT_NT_OS_CT 0.0 0.0 0.3 0.0 # generic hydroxylamines - dihedral_coeff @dihedral:CT_NY_CA_NC 0.000 3.651 0.000 0.0 # neutral arg - dihedral_coeff @dihedral:CT_N~_CT_CT 4.753 -0.734 0.00 0.0 # " CD-N-CA-CB JT-R 2/10/97 - dihedral_coeff @dihedral:CT_N~_CT_C~ -1.737 1.251 -3.501 0.0 # Proline phi CD-N-CA-C (fit to AM1) - dihedral_coeff @dihedral:CT_N~_CT_HC 0.000 0.000 0.000 0.0 # tert. amide - dihedral_coeff @dihedral:CT_N~_SY_CA 2.074 -2.966 2.473 0.0 # sulfonamide - dihedral_coeff @dihedral:CT_OS_CA_CA 0.0 3.37 0.0 0.30 # anisole JT-R 2014/04 fit to MP2/aug-c - dihedral_coeff @dihedral:CT_OS_CA_NC 0.0 4.7 0.0 0.0 # 2-methoxypyridine JT-R 2014/04 fit C - dihedral_coeff @dihedral:CT_OS_CM_CT 0.250 -0.25 0.500 0.0 # ethers AA OPLS/2020 - dihedral_coeff @dihedral:CT_OS_CO_CT 0.250 -0.25 0.500 0.0 # ethers AA OPLS/2020 - dihedral_coeff @dihedral:CT_OS_CO_OH -0.375 -1.358 0.004 0.0 # hexopyranoses - dihedral_coeff @dihedral:CT_OS_CO_OS -0.375 -1.358 0.004 0.0 # hexopyranoses - dihedral_coeff @dihedral:CT_OS_CP_SA 0.61 0.0 0.5 0.0 # 2-methoxy thiophenes JT-R 2014/04 fit - dihedral_coeff @dihedral:CT_OS_CQ_NC 0.0 5.2 0.0 0.0 # diazine - dihedral_coeff @dihedral:CT_OS_CT_CT 0.250 -0.25 0.500 0.0 # ethers AA OPLS/2020 - dihedral_coeff @dihedral:CT_OS_CW_CS 0.0 3.37 0.0 0.30 # - JT-R 2014/04 added for 2-MeOPyrrol - dihedral_coeff @dihedral:CT_OS_CW_NA 1.165 0.285 0.0 0.0 # 2-MeOPyrrole JT-R 2014/04 fit AA/CM1A - dihedral_coeff @dihedral:CT_P~_OS_CT 3.5 -3.3 1.50 0.0 # phosphonates - dihedral_coeff @dihedral:CT_SY_CM_CM 0.500 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:CT_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:CT_SY_OH_HO -0.75 0.0 0.0 0.0 # sulfonic acid 7/08 B3LYP - dihedral_coeff @dihedral:CT_Si_CT_HC 0.000 0.000 0.180 0.0 # silane 2-silapropane - dihedral_coeff @dihedral:CT_Si_OH_HO 0.000 0.000 0.180 0.0 # tentative - dihedral_coeff @dihedral:CT_Si_OS_CT 1.000 0.000 0.000 0.0 # tentative - dihedral_coeff @dihedral:CT_Si_Si_CT 1.000 -0.200 0.000 0.0 # disilane - dihedral_coeff @dihedral:CT_Si_Si_H~ 0.000 0.000 0.100 0.0 # disilane - dihedral_coeff @dihedral:CT_S~_CA_CA 0.000 2.151 0.000 0.295 # thioanisole JT-R 2014/04 fit AA,CM1A - dihedral_coeff @dihedral:CT_S~_CA_NC 1.51 4.0 0.7 0.0 # 2-thiomethylpyridine JT-R 2014/04 fit - dihedral_coeff @dihedral:CT_S~_CP_SA 0.33 -2.30 0.275 0.0 # 2-thiol thiophenes JT-R 2014/04 fit A - dihedral_coeff @dihedral:CT_S~_CQ_NC 0.0 4.8 0.0 0.0 # diazine - dihedral_coeff @dihedral:CT_S~_CW_CS 0.000 2.660 0.000 0.326 # copy for methylthiopyrrole JT-R - dihedral_coeff @dihedral:CT_S~_CW_NA 0.556 -3.865 0.0 0.0 # 2-thiomethoxypyrrole JT-R 2014/04 fit - dihedral_coeff @dihedral:CT_S~_S~_CT 0.000 -7.414 1.705 0.0 # disulfide all-atom - dihedral_coeff @dihedral:CU_CW_OA_CR 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CU_CW_SA_CR 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CW_CS_C!_NA 1.5 1.5 0.87 0.0 # biaryl_23 - dihedral_coeff @dihedral:CW_CS_CB_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CW_CS_CS_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans - dihedral_coeff @dihedral:CW_CS_C~_N~ 0.000 1.100 0.0 0.0 # aryl amides 6/8/06 - dihedral_coeff @dihedral:CW_CS_C~_O~ 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 - dihedral_coeff @dihedral:CW_CS_C~_S= 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 - dihedral_coeff @dihedral:CW_CU_C!_CA -0.400 -0.300 0.500 0.0 # biaryl 4-pyridyltriazole djc 3/15 - dihedral_coeff @dihedral:CW_CV_CT_C~ 0.000 0.000 0.000 0.0 # VHL_3 - dihedral_coeff @dihedral:CW_CW_N~_C~ 0.0 3.0 0.0 0.0 # - dihedral_coeff @dihedral:CW_C~_N~_CA 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CW_C~_N~_CS 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CW_C~_N~_CW 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CW_NA_CT_C~ 1.82 -0.78 -1.92 0.0 # VHL_5 - dihedral_coeff @dihedral:CW_NA_CW_C! 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:CW_NA_CW_CS 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:CW_NX_C!_NA 0.0 1.28 0.65 -0.23 # biaryl_30 - dihedral_coeff @dihedral:CW_OA_CR_NB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CW_OA_CW_OS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2MeOFuran - dihedral_coeff @dihedral:CW_OA_CW_S~ 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2MeOFuran - dihedral_coeff @dihedral:CW_SA_CR_NB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CY_CA_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CY_CW_OA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans - dihedral_coeff @dihedral:CY_CY_CA_CA 0.0 1.9 0.0 0.0 # cyclopropylbenzene 2014/04 JT-R fit - dihedral_coeff @dihedral:CY_CY_CA_NC -0.7 4.30 1.1 0.0 # cyclopropylpyridine JT-R 2014/04 fit - dihedral_coeff @dihedral:CY_CY_CM_CM 1.000 2.000 1.000 0.0 # vinylcyclopropane 6/23 - dihedral_coeff @dihedral:CY_CY_CW_CS 0.0 1.9 0.0 0.0 # cyclopropylpyrrole 2014/04 JT-R fit - dihedral_coeff @dihedral:CY_CY_CW_OA -0.129 -0.71 2.18 0.0 # 2-cyclopropylfuran JT-R 2014/04 fit A - dihedral_coeff @dihedral:CY_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:CY_CY_C^_N^ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:CY_CY_C^_O~ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:CY_CY_N~_H~ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:CY_C^_N^_CA 2.300 6.089 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:CY_C^_N^_CT 2.300 6.089 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:CY_C^_N^_CY 2.300 6.089 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:CY_C^_N^_H~ 0.000 4.900 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:CY_N~_CT_CT 2.300 6.089 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:CZ_CM_CM_CT 0.0 14.0 0.0 0.0 # enyne - dihedral_coeff @dihedral:CZ_CM_CM_HC 0.0 14.0 0.0 0.0 # enyne - dihedral_coeff @dihedral:CZ_CZ_CM_CT 0.000 0.000 0.000 0.0 # enynes - dihedral_coeff @dihedral:CZ_CZ_CM_HC 0.000 0.000 0.000 0.0 # enynes - dihedral_coeff @dihedral:C^_CY_N~_H~ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:Cl_CM_CM_Cl -1.6 14.0 0.0 0.0 # chloroalkene - dihedral_coeff @dihedral:Cl_CM_CM_HC 0.0 14.0 0.0 0.0 # chloroalkene - dihedral_coeff @dihedral:Cl_CT_CA_CA 0.000 -0.400 0.000 0.0 # chloromethyl benzene - Theochem 418(1 - dihedral_coeff @dihedral:Cl_CT_CT_Cl -0.25 0.0 0.000 0.0 # dichloride - dihedral_coeff @dihedral:Cl_CT_C~_N~ 0.650 0.000 0.000 0.0 # 2-chloroamide wlj fit to 6-31G* - dihedral_coeff @dihedral:Cl_CT_C~_O~ -0.650 0.000 0.000 0.0 # 2-chloroamide wlj fit to 6-31G* - dihedral_coeff @dihedral:C|_C!_C!_NC 0.0 2.01 0.0 0.0 # biaryl_22 - dihedral_coeff @dihedral:C|_C!_CP_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C|_C!_CP_S~ 0.0 1.33 0.0 0.0 # biaryl_26 - dihedral_coeff @dihedral:C|_C!_CR_NA 0.0 2.0 0.0 0.0 # biaryl_29 - dihedral_coeff @dihedral:C|_C!_CR_NB 0.0 1.59 0.0 0.0 # biaryl_29 - dihedral_coeff @dihedral:C|_C!_CS_CP 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C|_C!_CS_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C|_C!_CS_CW 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C|_C!_CW_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C|_C!_CW_NA 0.0 2.0 0.0 0.0 # biaryl_27 - dihedral_coeff @dihedral:C|_C!_CW_NS 0.0 3.01 0.0 0.22 # biaryl_28 keep V4 - dihedral_coeff @dihedral:C|_C!_CW_OS 0.0 1.73 0.0 0.0 # biaryl_25 - dihedral_coeff @dihedral:C|_C!_NX_CW 0.0 1.47 0.0 -0.07 # biaryl_30 - dihedral_coeff @dihedral:C|_C=_CM_CT 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:C|_C=_CM_HC 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:C|_CA_CA_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C|_CA_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C|_C|_C=_CM 1.423 4.055 0.858 0.0 # triene C=C-C=C - dihedral_coeff @dihedral:C|_C|_C=_CT 0.0 0.0 -0.372 0.0 # triene - generic - dihedral_coeff @dihedral:C|_C|_C=_HC 0.0 0.0 -0.372 0.0 # triene - generic - dihedral_coeff @dihedral:C|_C|_CA_CA 1.241 3.353 -0.286 0.0 # stilbene - dihedral_coeff @dihedral:C|_C|_CT_CT 0.346 0.405 -0.904 0.0 # alkenes - dihedral_coeff @dihedral:C|_C|_C|_C= 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:C|_C|_C|_CA 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:C|_C|_C|_CT 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:C|_C|_C|_C| 1.423 4.055 0.858 0.0 # polyene C=C-C=C - dihedral_coeff @dihedral:C|_C|_C|_HC 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:C|_C|_C~_OH 3.2 -3.0 0.0 0.0 # acrylic acid-like - dihedral_coeff @dihedral:C|_C|_C~_O~ 2.5 6.0 0.0 0.0 # acrolein-like - dihedral_coeff @dihedral:C~_C=_C=_C~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C~_C=_CM_N~ 0.0 14.0 0.0 0.0 # conj. amide - dihedral_coeff @dihedral:C~_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:C~_CM_CM_N~ 0.0 14.0 0.0 0.0 # conj. amide - dihedral_coeff @dihedral:C~_CT_CT_CA -1.406 1.777 0.000 0.0 # Chi-1' Phe, Tyr OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__1 -2.060 -0.313 0.315 0.0 # butanamide - dihedral_coeff @dihedral:C~_CT_CT_CT__2 -1.751 1.606 0.000 0.0 # Chi-1' Leu OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__3 2.994 0.252 0.300 0.0 # Chi-1 Val,Ile OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__4 -1.422 1.068 0.000 0.0 # Chi-1' Val,Ile OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__5 -0.911 0.699 0.000 0.0 # Chi-1' Met OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__6 -1.764 0.700 0.000 0.0 # Chi-1' Glu OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__7 -2.538 0.911 0.000 0.0 # Chi-1' Gln,Glh,Lys,Lyn,Arn OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__8 -1.971 0.770 0.000 0.0 # Chi-1' Arg OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__9 -4.16 -0.76 0.96 0.16 # alkyl_hydantoin - dihedral_coeff @dihedral:C~_CT_CT_CV -1.282 1.645 -0.017 0.0 # Chi-1' Hie OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CW -1.282 1.645 -0.017 0.0 # Chi-1' Hie OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CX -1.708 1.516 -0.502 0.0 # Chi-1' Hip OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_C~__1 -0.550 0.000 1.000 0.0 # dicarboxylic acid - dihedral_coeff @dihedral:C~_CT_CT_C~__2 0.800 0.000 0.900 0.0 # 1,2-diacid monoanion - dihedral_coeff @dihedral:C~_CT_CT_C~__3 1.543 0.696 0.000 0.0 # Chi-1' Asp,Ash OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_C~__4 0.598 1.558 0.255 0.0 # Chi-1' Asn OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_HC 0.0 0.0 0.074 0.0 # dicarboxylic acid - dihedral_coeff @dihedral:C~_CT_CT_OH -5.793 0.405 0.000 0.0 # Chi-1 for Ser & Thr OPLS-AA/M - dihedral_coeff @dihedral:C~_C~_CT_HC 0.000 0.000 0.085 0.0 # dicarbonyls " - dihedral_coeff @dihedral:C~_C~_N~_CT 0.400 4.900 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:C~_C~_OH_HO 3.000 5.500 0.00 0.0 # oxalic acid, etc. - dihedral_coeff @dihedral:C~_N=_C=_CM 0.000 1.300 2.200 0.0 # azadiene fit to Wiberg MP3 - dihedral_coeff @dihedral:C~_NC_OH_HO 3.0 3.0 0.0 0.0 # oxime B3LYP/6-31G* - dihedral_coeff @dihedral:C~_NC_OS_CT 3.0 3.0 0.0 0.0 # oxime 11/00 - dihedral_coeff @dihedral:C~_NM_CT_CT -1.396 -0.427 0.000 0.0 # tertiary amide - dihedral_coeff @dihedral:C~_NM_CT_HC 0.000 0.000 -0.139 0.0 # tertiary amide - dihedral_coeff @dihedral:C~_N~_CT_CT__1 -0.682 0.130 0.338 0.0 # Phi' peptides AA/M - dihedral_coeff @dihedral:C~_N~_CT_CT__2 -1.396 -0.427 0.000 0.0 # N-ethylformamide - dihedral_coeff @dihedral:C~_N~_CT_CT__3 1.130 -1.420 0.440 0.0 # first (theta) torsion for beta-3-pept - dihedral_coeff @dihedral:C~_N~_CT_C~ -2.511 0.210 -0.200 0.0 # Phi peptides AA/M - dihedral_coeff @dihedral:C~_N~_CT_HC__1 0.0 0.0 0.0 0.0 # Phi" peptides AA - dihedral_coeff @dihedral:C~_N~_CT_HC__2 0.000 0.000 -0.139 0.0 # N-methylformamide - dihedral_coeff @dihedral:C~_N~_CY_CY__1 -1.396 -0.427 0.000 0.0 # small ring - dihedral_coeff @dihedral:C~_N~_CY_CY__2 -0.71 2.1 -1.83 0.0 # biaryl_ether_15_scan_2 - dihedral_coeff @dihedral:C~_N~_CY_C^ -1.396 -0.427 0.000 0.0 # small ring - dihedral_coeff @dihedral:C~_N~_OH_HO 5.519 -6.700 0.581 0.0 # hydroxamic acids - dihedral_coeff @dihedral:C~_OS_CT_HC 0.000 0.000 0.1980 0.0 # esters - dihedral_coeff @dihedral:F~_CF_CF_F~ -2.5 0.0 0.250 0.0 # perfluoroalkane JPC 105, 4118 (2001) - dihedral_coeff @dihedral:F~_CT_CA_CA 0.000 0.450 0.000 0.0 # fluoromethyl benzene - Theochem 418(1 - dihedral_coeff @dihedral:F~_CT_CT_Cl -1.0 0.0 0.250 0.0 # 1,2-chlorofluoro ethane - dihedral_coeff @dihedral:F~_CT_CT_F~ -2.5 0.0 0.250 0.0 # 1,2-difluoride - dihedral_coeff @dihedral:F~_CT_CT_HC 0.000 0.000 0.3137 0.0 # trifluoroethanol - dihedral_coeff @dihedral:F~_CT_CT_OH 0.000 0.000 0.5401 0.0 # trifluoroethanol - dihedral_coeff @dihedral:H3_N3_CA_CA 0.000 0.000 0.000 0.0 # anilinium - dihedral_coeff @dihedral:H3_N3_CT_HC 0.000 0.000 0.300 0.0 # ammonium - dihedral_coeff @dihedral:HA_CA_C!_C! 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_C!_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_Br 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_CT 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_Cl 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_F~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_I~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_NT 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CB_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CB_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CU_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CM_C!_N~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CP_CS_CS 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:HA_CS_CP_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CS_CS_CP 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CS_CS_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CS_CS_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CS_CW_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_CS_CS 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_CV_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_CW_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_NA_CW 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_NS_CT 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_NS_CW 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_OA_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_SA_CR 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HC_C=_C=_HC 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:HC_C=_CA_NC 0.000 0.000 0.000 0.0 # vinylpyridine - JT-R 2014/04 - dihedral_coeff @dihedral:HC_C=_CP_SA 0.000 0.000 0.000 0.0 # vinylthiophene - JT-R 2014/04 - dihedral_coeff @dihedral:HC_C=_C|_CT 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:HC_C=_C|_HC 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:HC_C=_N=_C~ 0.0 0.0 -0.372 0.0 # azadiene - dihedral_coeff @dihedral:HC_CM_C=_C= 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:HC_CM_C=_CT 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:HC_CM_C=_HC 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:HC_CM_CA_NC 0.000 0.000 0.000 0.0 # vinylpyridine - JT-R 2014/04 - dihedral_coeff @dihedral:HC_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:HC_CM_CM_OH 0.0 14.0 0.0 0.0 # vinyl alcohol - dihedral_coeff @dihedral:HC_CM_CM_OS 0.0 14.0 0.0 0.0 # vinyl ether - dihedral_coeff @dihedral:HC_CM_CP_SA 0.000 0.000 0.000 0.0 # vinylthiophene - JT-R 2014/04 - dihedral_coeff @dihedral:HC_CM_CT_CT 0.000 0.000 0.300 0.0 # hydrocarbon - dihedral_coeff @dihedral:HC_CM_CT_HC 0.000 0.000 0.318 0.0 # alkene - dihedral_coeff @dihedral:HC_CM_C~_NM 0.000 0.000 0.000 0.0 # - dihedral_coeff @dihedral:HC_CM_C~_N~ 0.000 0.000 0.000 0.0 # - dihedral_coeff @dihedral:HC_CM_C~_O~ 0.000 0.000 0.000 0.0 # - dihedral_coeff @dihedral:HC_CM_C°_CM 0.0 0.0 0.0 0.0 # allenes - dihedral_coeff @dihedral:HC_CM_OS_CT 0.0 0.0 0.76 0.0 # ethers AA - dihedral_coeff @dihedral:HC_CO_CA_CA 0.000 0.000 0.000 0.0 # phenylacetal - dihedral_coeff @dihedral:HC_CO_CT_CT 0.000 0.000 0.300 0.0 # acetal - dihedral_coeff @dihedral:HC_CO_OS_CT 0.0 0.0 0.76 0.0 # ethers AA - dihedral_coeff @dihedral:HC_CT_C=_C= 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 - dihedral_coeff @dihedral:HC_CT_C=_CM 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 - dihedral_coeff @dihedral:HC_CT_C=_C| 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 - dihedral_coeff @dihedral:HC_CT_CA_CA 0.000 0.000 0.000 0.0 # ethyl benzene, toluene - dihedral_coeff @dihedral:HC_CT_CM_C= 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 - dihedral_coeff @dihedral:HC_CT_CM_CM 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 - dihedral_coeff @dihedral:HC_CT_CM_CT 0.0 0.0 0.300 0.0 # alkenes - dihedral_coeff @dihedral:HC_CT_CM_C° 0.0 0.0 -0.250 0.0 # allenes B3LYP/631Gdp - dihedral_coeff @dihedral:HC_CT_CO_OS 0.0 0.0 0.300 0.0 # alcohols, ethers AA - dihedral_coeff @dihedral:HC_CT_CT_Br 0.0 0.0 0.400 0.0 # alkyl bromide - dihedral_coeff @dihedral:HC_CT_CT_CA 0.000 0.000 0.462 0.0 # ethyl benzene - dihedral_coeff @dihedral:HC_CT_CT_CK 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CT_CM 0.000 0.000 0.366 0.0 # alkene - dihedral_coeff @dihedral:HC_CT_CT_CO 0.000 0.000 0.300 0.0 # acetal - dihedral_coeff @dihedral:HC_CT_CT_CQ 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CT_CR 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CT_CS 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CT_CT 0.000 0.000 0.300 0.0 # hydrocarbon - dihedral_coeff @dihedral:HC_CT_CT_CU 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CT_CV 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CT_CW 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CT_CZ 0.000 0.000 0.366 0.0 # alkyne, nitrile - dihedral_coeff @dihedral:HC_CT_CT_Cl 0.0 0.0 0.400 0.0 # alkyl chloride - dihedral_coeff @dihedral:HC_CT_CT_C| 0.000 0.000 0.366 0.0 # alkene - dihedral_coeff @dihedral:HC_CT_CT_C~ 0.000 0.000 -0.100 0.0 # all carbonyls - dihedral_coeff @dihedral:HC_CT_CT_C⟮ 0.000 0.000 -0.076 0.0 # aldehyde & ketone & acyl halide - dihedral_coeff @dihedral:HC_CT_CT_F~ 0.0 0.0 0.400 0.0 # alkyl fluoride - dihedral_coeff @dihedral:HC_CT_CT_HC 0.000 0.000 0.300 0.0 # hydrocarbon 11/99 - dihedral_coeff @dihedral:HC_CT_CT_I~ 0.0 0.0 0.400 0.0 # alkyl iodide - dihedral_coeff @dihedral:HC_CT_CT_N2 0.000 0.000 -0.582 0.0 # ethylguanidinium ion - dihedral_coeff @dihedral:HC_CT_CT_N3 0.000 0.000 0.384 0.0 # ammonium ion all-atom - dihedral_coeff @dihedral:HC_CT_CT_NO 0.000 0.000 -0.225 0.0 # nitroethane - dihedral_coeff @dihedral:HC_CT_CT_NT -1.013 -0.709 0.473 0.0 # amine all-atom - dihedral_coeff @dihedral:HC_CT_CT_OH 0.0 0.0 0.300 0.0 # alcohols, ethers OPLS/2020 - dihedral_coeff @dihedral:HC_CT_CT_OS 0.0 0.0 0.300 0.0 # alcohols, ethers AA - dihedral_coeff @dihedral:HC_CT_CT_P+ 0.000 0.000 0.300 0.0 # " - dihedral_coeff @dihedral:HC_CT_CT_SH 0.000 0.000 0.452 0.0 # thiol all-atom - dihedral_coeff @dihedral:HC_CT_CT_SY__1 0.000 0.000 0.452 0.0 # - dihedral_coeff @dihedral:HC_CT_CT_SY__2 0.0 0.0 0.3500 0.0 # sulfone - dihedral_coeff @dihedral:HC_CT_CT_S~ 0.000 0.000 0.452 0.0 # sulfide all-atom - dihedral_coeff @dihedral:HC_CT_CW_OA 0.0 0.0 0.340 0.0 # 2-Methyl Furan JT-R 2014/04 fit AA/CM - dihedral_coeff @dihedral:HC_CT_CY_CT 0.000 0.000 0.300 0.0 # small ring - dihedral_coeff @dihedral:HC_CT_CY_CY 0.000 0.000 0.300 0.0 # small ring - dihedral_coeff @dihedral:HC_CT_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:HC_CT_C|_CT 0.0 0.0 0.300 0.0 # alkenes - dihedral_coeff @dihedral:HC_CT_C|_C| 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 - dihedral_coeff @dihedral:HC_CT_C~_Br 0.0 0.0 0.360 0.0 # acyl halide - dihedral_coeff @dihedral:HC_CT_C~_CA 0.0 0.0 0.275 0.0 # ketone - dihedral_coeff @dihedral:HC_CT_C~_CT 0.0 0.0 0.275 0.0 # ketone - dihedral_coeff @dihedral:HC_CT_C~_Cl 0.0 0.0 0.360 0.0 # acyl halide - dihedral_coeff @dihedral:HC_CT_C~_F~ 0.0 0.0 0.360 0.0 # acyl halide - dihedral_coeff @dihedral:HC_CT_C~_HC 0.0 0.0 0.360 0.0 # aldehyde - dihedral_coeff @dihedral:HC_CT_C~_NM 0.000 0.000 0.000 0.0 # - dihedral_coeff @dihedral:HC_CT_C~_N~ 0.000 0.000 0.000 0.0 # Psi" peptides AA, all amides - dihedral_coeff @dihedral:HC_CT_C~_O2 0.0 0.0 0.0 0.0 # caboxylates - dihedral_coeff @dihedral:HC_CT_C~_OH 0.0 0.0 0.0 0.0 # acids - dihedral_coeff @dihedral:HC_CT_C~_OS 0.000 0.000 0.1320 0.0 # esters - dihedral_coeff @dihedral:HC_CT_C~_O~ 0.000 0.000 0.000 0.0 # all carbonyls - dihedral_coeff @dihedral:HC_CT_C~_S= 0.0 0.0 0.0 0.0 # thiocarbonyl - dihedral_coeff @dihedral:HC_CT_N2_CA 0.000 0.000 0.177 0.0 # methylguanidinium ion - dihedral_coeff @dihedral:HC_CT_N2_H~ 0.000 0.000 0.000 0.0 # methylguanidinium ion - dihedral_coeff @dihedral:HC_CT_N3_CA 0.000 0.000 0.462 0.0 # anilinium - dihedral_coeff @dihedral:HC_CT_N3_CT 0.0 0.0 0.3017 0.0 # 2ary ammonium - dihedral_coeff @dihedral:HC_CT_N3_H~ 0.000 0.000 0.261 0.0 # ammonium ion all-atom - dihedral_coeff @dihedral:HC_CT_NO_ON 0.000 0.000 0.000 0.0 # nitro compounds - dihedral_coeff @dihedral:HC_CT_NS_CW 0.000 0.000 0.000 0.0 # heterocycles - dihedral_coeff @dihedral:HC_CT_NT_CA 0.0 0.0 0.56 0.0 # amine all-atom - dihedral_coeff @dihedral:HC_CT_NT_CT 0.0 0.0 0.56 0.0 # amine all-atom - dihedral_coeff @dihedral:HC_CT_NT_H~ 0.000 0.000 0.400 0.0 # amine all-atom See also 198. - dihedral_coeff @dihedral:HC_CT_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles - dihedral_coeff @dihedral:HC_CT_N~_H~ 0.000 0.000 0.000 0.0 # N-methylformamide - dihedral_coeff @dihedral:HC_CT_N~_SY 1.362 -1.457 0.149 0.0 # sulfonamide - dihedral_coeff @dihedral:HC_CT_OH_HO__1 0.0 0.0 0.3524 0.0 # alcohols AA 5/02 modified from 0.45 - dihedral_coeff @dihedral:HC_CT_OH_HO__2 -2.589 -1.123 0.270 0.0 # axial cyclohexanol - dihedral_coeff @dihedral:HC_CT_OH_HO__3 0.000 0.000 0.476 0.0 # trifluoroethanol - dihedral_coeff @dihedral:HC_CT_OS_CA 0.0 0.0 0.76 0.0 # ethers AA - dihedral_coeff @dihedral:HC_CT_OS_CM 0.0 0.0 0.76 0.0 # ethers AA - dihedral_coeff @dihedral:HC_CT_OS_CO 0.0 0.0 0.76 0.0 # ethers AA - dihedral_coeff @dihedral:HC_CT_OS_Si 0.000 0.000 0.180 0.0 # silane silyl ether - dihedral_coeff @dihedral:HC_CT_P+_CT 0.000 0.000 0.300 0.0 # phosphonium ion - dihedral_coeff @dihedral:HC_CT_P~_O2 0.0 0.0 0.25 0.0 # phosphonates - dihedral_coeff @dihedral:HC_CT_P~_OS 0.0 0.0 0.25 0.0 # phosphonates - dihedral_coeff @dihedral:HC_CT_SH_HS 0.000 0.000 0.480 0.0 # thiol all-atom (mod 11/99) - dihedral_coeff @dihedral:HC_CT_SY_CA 0.0000 0.0000 0.3500 0.0 # sulfone - dihedral_coeff @dihedral:HC_CT_SY_CT 0.0000 0.0000 0.3500 0.0 # sulfone - dihedral_coeff @dihedral:HC_CT_SY_OH 0.0000 0.0000 0.3500 0.0 # sulfonic acid - dihedral_coeff @dihedral:HC_CT_SY_OY 0.0000 0.0000 0.3500 0.0 # sulfone - dihedral_coeff @dihedral:HC_CT_Si_H~ 0.000 0.000 0.180 0.0 # silane silaethane - dihedral_coeff @dihedral:HC_CT_Si_OH 0.000 0.000 0.180 0.0 # silane silanol - dihedral_coeff @dihedral:HC_CT_Si_OS 0.000 0.000 0.180 0.0 # silane silanol - dihedral_coeff @dihedral:HC_CT_Si_Si 0.000 0.000 0.140 0.0 # disilane - dihedral_coeff @dihedral:HC_CT_S~_CA 0.000 0.000 0.647 0.0 # sulfide all-atom - dihedral_coeff @dihedral:HC_CT_S~_CT 0.000 0.000 0.647 0.0 # sulfide all-atom - dihedral_coeff @dihedral:HC_CT_S~_S~ 0.000 0.000 0.558 0.0 # disulfide all-atom - dihedral_coeff @dihedral:HC_CY_CA_CA 0.000 0.000 0.000 0.0 # cyclopropylbenzene 11/10 - dihedral_coeff @dihedral:HC_CY_CA_NC 0.000 0.000 0.000 0.0 # cyclopropylpyridine 11/10 - dihedral_coeff @dihedral:HC_CY_CM_CM 0.000 0.500 0.000 0.0 # vinylcyclopropane 6/23 - dihedral_coeff @dihedral:HC_CY_CM_HC 0.000 0.500 0.000 0.0 # vinylcyclopropane 6/23 - dihedral_coeff @dihedral:HC_CY_CW_NA 0.000 0.000 0.000 0.0 # cyclopropylpyrrole - JT-R 2014/04 - dihedral_coeff @dihedral:HC_CY_CW_OA 0.000 0.000 0.000 0.0 # cyclopropylfuran - JT-R 2014/04 - dihedral_coeff @dihedral:HC_CY_CY_CA 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_CY_CM 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_CY_CT 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_CY_CW 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_CY_HC 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_C^_N^ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_C^_O~ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_C^_SA 0.0 0.0 0.0 0.0 # small ring JT-R 2014/04 copy for cPr- - dihedral_coeff @dihedral:HC_CY_N~_C~ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_N~_H~ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:HC_CZ_CZ_CT 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:HC_CZ_CZ_C| 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:HC_C|_CT_HC 0.000 0.000 0.318 0.0 # alkene - dihedral_coeff @dihedral:HC_C|_C|_C= 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:HC_C|_C|_CT 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:HC_C|_C|_HC 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:HC_C~_C~_CT 0.800 -0.760 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:HC_C~_C~_HC__1 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:HC_C~_C~_HC__2 0.800 0.000 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:HC_C~_C~_O~ 0.000 0.000 0.000 0.0 # - dihedral_coeff @dihedral:HC_C~_NC_H~ 0.0 14.0 0.0 0.0 # imine - dihedral_coeff @dihedral:HC_C~_N~_CT 2.300 6.089 0.000 0.0 # amides - V1 changed to 2.3 - dihedral_coeff @dihedral:HC_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides - dihedral_coeff @dihedral:HC_C~_OH_HO 1.500 5.500 0.00 0.0 # carboxylic acid - aliphatic - dihedral_coeff @dihedral:HC_C~_OS_CT 4.669 5.124 0.0000 0.0 # esters - dihedral_coeff @dihedral:HC_NC_NZ_NZ 0.0 0.0 0.0 0.0 # azides - dihedral_coeff @dihedral:HO_OH_CA_CA 0.000 2.060 0.000 0.0 # phenol all-atom JT-R 2014/04 AA+CM1A - dihedral_coeff @dihedral:HO_OH_CA_NC 0.000 3.692 0.000 0.0 # 2-hydroxypyridine - JT-R 2014/04 fit - dihedral_coeff @dihedral:HO_OH_CM_CM 0.000 1.682 0.000 0.0 # enol all-atom - dihedral_coeff @dihedral:HO_OH_CP_CS 0.000 2.060 0.000 0.0 # JT-R 2014/04 added for 2-hydroxy thio - dihedral_coeff @dihedral:HO_OH_CP_SA 2.63 -1.0 0.34 0.0 # 2-hydroxy thiophenes JT-R 2014/04 fit - dihedral_coeff @dihedral:HO_OH_CT_CT 4.478 -2.1746 0.000 0.0 # trifluoroethanol - dihedral_coeff @dihedral:HO_OH_CW_CS 0.000 2.060 0.000 0.0 # JT-R 2014/04 added for 2-hydroxy pyrr - dihedral_coeff @dihedral:HO_OH_CW_NA 0.0 -1.5 0.1 0.0 # JT-R 2014/04 fit AA/CM1A to MP2/aug-c - dihedral_coeff @dihedral:HS_SH_CP_SA 0.79 -3.58 0.3 0.0 # 2-thiol thiophenes JT-R 2014/04 fit A - dihedral_coeff @dihedral:HS_SH_CW_NA -0.95 -4.1 0.0 0.0 # 2-thio pyrrole JT-R 2014/04fit AA/CM1 - dihedral_coeff @dihedral:HS_SH_CW_OA 0.59 -2.50 0.46 0.0 # 2-thiolfuran JT-R 2014/04 fit AA/CM1A - dihedral_coeff @dihedral:H~_N2_CA_CA 0.000 3.900 0.000 0.0 # guanidinium ion - dihedral_coeff @dihedral:H~_N2_CA_N2 0.000 3.900 0.000 0.0 # guanidinium ion - dihedral_coeff @dihedral:H~_N2_CR_NA 0.0 1.87 0.00 -0.18 # aminoimidazol - dihedral_coeff @dihedral:H~_NA_CW_C! 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:H~_NA_CW_CS 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:H~_NA_CW_HA 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:H~_NT_CP_SA 0.0 -1.19 0.0 0.0 # 2-amino thiophenes JT-R 2014/04 fit A - dihedral_coeff @dihedral:H~_NT_CW_OA 0.0 -1.57 0.0 0.0 # 2-aminofuran JT-R fit 2014/04 AA/CM1A - dihedral_coeff @dihedral:H~_NT_NT_H~ 0.0 0.0 0.3 0.0 # generic - dihedral_coeff @dihedral:H~_NT_OH_HO 0.0 0.0 0.3 0.0 # generic - dihedral_coeff @dihedral:H~_NT_OS_CT 0.0 0.0 0.3 0.0 # generic - dihedral_coeff @dihedral:H~_N~_CT_CT 0.000 0.000 0.000 0.0 # peptides - dihedral_coeff @dihedral:H~_N~_CT_C~ 0.000 0.000 0.000 0.0 # peptides - dihedral_coeff @dihedral:H~_N~_C~_C~ 0.000 4.900 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:H~_N~_OH_HO 2.722 -5.154 0.000 0.0 # hydroxamic acids - dihedral_coeff @dihedral:H~_N~_SY_CA 1.671 -4.901 0.669 0.0 # sulfonamide - dihedral_coeff @dihedral:H~_Si_OH_HO 0.000 0.000 0.180 0.0 # tentative - dihedral_coeff @dihedral:H~_Si_OS_CT 0.000 0.000 0.180 0.0 # tentative - dihedral_coeff @dihedral:H~_Si_Si_H~ 0.000 0.000 0.140 0.0 # disilane - dihedral_coeff @dihedral:LP_NB_CR_NA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NB_CV_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NB_NA_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NC_CA_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NC_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NC_CB_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NC_NC_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:N2_CA_CA_CA 0.000 1.620 0.000 -0.44 # benzamidine; fit to 6-31G* 8/02 - dihedral_coeff @dihedral:N=_C=_CM_HC 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NA_C!_CP_CS 2.91 1.83 1.21 0.0 # biaryl_26 - dihedral_coeff @dihedral:NA_C!_CP_S~ 0.63 0.8 1.54 -0.74 # biaryl_26 keep V4 - dihedral_coeff @dihedral:NA_C!_CR_NA 7.33 2.18 0.51 0.0 # biaryl_29 - dihedral_coeff @dihedral:NA_C!_CR_NB 4.0 2.13 1.6 0.0 # biaryl_29 - dihedral_coeff @dihedral:NA_C!_CS_CP 2.91 1.83 1.21 0.0 # biaryl_24 - dihedral_coeff @dihedral:NA_C!_CW_NA 7.33 2.18 0.51 0.0 # biaryl_27 - dihedral_coeff @dihedral:NA_C!_CW_NS 6.25 1.78 1.43 0.0 # biaryl_28 - dihedral_coeff @dihedral:NA_CR_C~_CR -2.000 1.000 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:NA_CR_C~_O~ 2.000 1.000 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:NA_CW_CT_HC 0.071 0.0 0.188 0.0 # 2-alkylpyrrole JT-R 2014/04 fit AA/C - dihedral_coeff @dihedral:NA_CW_CY_CY 1.10 -2.2 0.3 0.0 # 2-cyclopropyl pyrrole JT-R 2014/04 - - dihedral_coeff @dihedral:NA_CW_NT_CT 1.75 -1.12 0.0 0.74 # 2-Me2Npyrrole JT-R 2014/04 fit AA+CM1 - dihedral_coeff @dihedral:NA_CW_NT_H~ 0.0 -2.24 0.0 0.0 # 2-aminopyrroles JT-R 2014/04 fit AA+C - dihedral_coeff @dihedral:NB_CR_C~_CR 0.000 1.000 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:NB_CR_C~_O~ 0.000 1.000 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:NB_CR_N3_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:NB_CR_N3_CT 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:NB_CR_NT_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:NB_CR_NT_H~ 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:NB_CR_N~_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:NB_CR_N~_CT 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:NB_CR_N~_H~ 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:NB_CU_CW_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NB_CU_CW_OA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NB_CU_CW_SA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NB_CV_CT_C~ 0.000 0.000 0.000 0.0 # VHL_3 - dihedral_coeff @dihedral:NB_CV_CW_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NB_CV_CW_OA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NB_CV_CW_SA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NC_C!_C!_NA 0.0 2.84 0.0 0.0 # biaryl_22 - dihedral_coeff @dihedral:NC_C!_C!_NC 0.0 1.11 0.0 -0.13 # biaryl_12 keep V4 - dihedral_coeff @dihedral:NC_C!_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NC_C!_CB_CS 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NC_C!_CP_CS 0.0 1.95 0.0 0.0 # biaryl_13-18 - dihedral_coeff @dihedral:NC_C!_CP_S~ 0.0 2.65 0.0 0.0 # biaryl_16 - dihedral_coeff @dihedral:NC_C!_CR_NA 0.0 3.33 0.0 0.0 # biaryl_17 - dihedral_coeff @dihedral:NC_C!_CR_NB 0.0 1.03 0.0 0.0 # biaryl_19 - dihedral_coeff @dihedral:NC_C!_CS_CP 0.0 1.95 0.0 0.0 # biaryl_13-18 - dihedral_coeff @dihedral:NC_C!_CS_CS 0.0 1.95 0.0 0.0 # biaryl_13-18 - dihedral_coeff @dihedral:NC_C!_CS_CW 0.0 1.95 0.0 0.0 # biaryl_13-18 - dihedral_coeff @dihedral:NC_C!_CV_NB 0.0 1.03 0.0 0.0 # 2-pyridinyl-4-triazole - dihedral_coeff @dihedral:NC_C!_CW_CS 0.0 1.95 0.0 0.0 # biaryl_13-18 - dihedral_coeff @dihedral:NC_C!_CW_NA 0.0 3.33 0.0 0.0 # biaryl_17 - dihedral_coeff @dihedral:NC_C!_CW_NS 0.0 3.7 0.0 0.0 # biaryl_18 - dihedral_coeff @dihedral:NC_C!_CW_OS 0.0 2.29 0.0 0.0 # biaryl_15 - dihedral_coeff @dihedral:NC_C!_NX_CW 0.0 2.49 0.0 0.0 # biaryl_20 - dihedral_coeff @dihedral:NC_C!_N~_CM 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NC_C!_N~_C~ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NC_CA_CT_HC 0.0 0.0 0.100 0.0 # 2-methylpyridine JT-R 2014/04 fit AA - dihedral_coeff @dihedral:NC_CA_NT_CT -0.92 5.10 0.0 0.0 # 2-NMe2-pyridine JT-R 2014/04 fit AA/C - dihedral_coeff @dihedral:NC_CA_NT_H~ 0.000 3.80 0.0 0.0 # 2-amino pyridine, JT-R 2014/04 fit AA - dihedral_coeff @dihedral:NC_CA_OS_CA -3.76 5.03 0.61 0.46 # biaryl_ether_15_scan_1_Phi1 - dihedral_coeff @dihedral:NC_C~_N~_CA 0.000 6.089 0.000 0.0 # quanidine 11/10 - dihedral_coeff @dihedral:NE_CT_CT_CT 4.64 -1.27 0.45 0.08 # alkyl_hydantoin - dihedral_coeff @dihedral:NM_CT_CT_CT 1.964 0.000 0.659 0.0 # tertiary amide - dihedral_coeff @dihedral:NM_CT_CT_HC 0.000 0.000 0.464 0.0 # tertiary amide - dihedral_coeff @dihedral:NT_CT_CT_Cl 2.0 0.0 0.0 0.0 # 2-chloroethylamines - dihedral_coeff @dihedral:NT_CT_CT_NT 11.035 -0.968 0.270 0.0 # amine all-atom - dihedral_coeff @dihedral:NT_CT_CT_OH 8.000 0.0 0.0 0.0 # 2-aminoethanol 6-31G* fit - wj - dihedral_coeff @dihedral:NT_CT_C~_OH 5.260 0.820 0.0 0.0 # neutral amino acid - dihedral_coeff @dihedral:NT_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-aminopyrro - dihedral_coeff @dihedral:NT_CW_NA_H~ 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-aminopyrro - dihedral_coeff @dihedral:NT_CW_OA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2NH2Furan - dihedral_coeff @dihedral:N~_CT_CT_CA 1.712 0.725 0.366 0.0 # Chi-1 Phe, Tyr OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CT__1 1.572 0.159 0.200 0.0 # Chi-1 Leu OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CT__2 1.964 0.000 0.659 0.0 # N-propylformamide - dihedral_coeff @dihedral:N~_CT_CT_CT__3 0.214 0.541 0.392 0.0 # Chi-1 Met OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CT__4 1.987 0.457 0.820 0.0 # Chi-1 Glu OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CT__5 0.884 0.897 0.880 0.0 # Chi-1 Gln,Glh,Lys,Lyn,Arn OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CT__6 0.103 0.653 0.563 0.0 # Chi-1 Arg OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CT__7 1.572 0.159 0.200 0.0 # Chi-1 Pro OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CV -0.542 0.435 0.000 0.0 # Chi-1 Hie OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CW -0.542 0.435 0.000 0.0 # Chi-1 Hid OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CX -3.038 0.419 0.000 0.0 # Chi-1 Hip OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_C~__1 -9.000 2.000 0.800 0.0 # Central (phi) torsion for beta-3-pept - dihedral_coeff @dihedral:N~_CT_CT_C~__2 -7.890 0.662 0.997 0.0 # Chi-1 Asp,Ash OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_C~__3 -5.501 1.527 0.000 0.0 # Chi-1 Asn OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_HC 0.000 0.000 0.464 0.0 # N-ethylformamide - dihedral_coeff @dihedral:N~_CT_CT_OH 6.258 -1.037 1.367 0.0 # Chi-1 for Ser & Thr OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_C~_N~__1 1.810 2.155 -0.470 0.0 # Psi peptides AA/M - dihedral_coeff @dihedral:N~_CT_C~_N~__2 -0.940 2.755 -2.670 0.0 # Psi Pro OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_C~_O~ 0.000 0.000 0.000 0.0 # peptides - dihedral_coeff @dihedral:N~_C~_C~_CT -0.500 0.200 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:N~_C~_C~_HC -0.900 0.300 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:N~_C~_C~_O~ 0.000 0.000 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:N~_C~_NC_CA 0.0 14.0 0.0 0.0 # quanidine - dihedral_coeff @dihedral:N~_C~_NC_CT 0.0 14.0 0.0 0.0 # quanidine - dihedral_coeff @dihedral:N~_C~_NC_CZ 0.0 14.0 0.0 0.0 # quanidine - dihedral_coeff @dihedral:N~_C~_NC_H~ 0.0 14.0 0.0 0.0 # quanidine - dihedral_coeff @dihedral:N~_C~_N~_CT 4.6 0.0 0.0 0.0 # alkyl urea wlj 09/08 - dihedral_coeff @dihedral:N~_C~_N~_C~ 2.300 6.089 0.000 0.0 # imides - dihedral_coeff @dihedral:N~_C~_N~_H~ 0.000 4.900 0.000 0.0 # imides - dihedral_coeff @dihedral:N~_C~_OH_HO -2.000 5.000 0.0 0.0 # carbamates - dihedral_coeff @dihedral:N~_C~_OS_CT -2.000 5.000 0.0 0.0 # carbamates - dihedral_coeff @dihedral:O2_P~_OS_CT__1 0.0 0.0 0.00 0.0 # phosphonates - dihedral_coeff @dihedral:O2_P~_OS_CT__2 0.90 -2.93 2.64 0.0 # dimethyl phosphate - dihedral_coeff @dihedral:OA_CR_NB_CU 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:OA_CR_N~_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:OA_CR_N~_H~__1 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:OA_CR_N~_H~__2 0.0 2.133 0.0 0.0 # aniline-like - dihedral_coeff @dihedral:OA_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans - dihedral_coeff @dihedral:OA_CW_CS_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:OA_CW_CT_CT 0.14 -0.09 0.54 0.0 # 2-alkyl furans JT-R 2014/04 fit AA+C - dihedral_coeff @dihedral:OA_CW_C~_CW 0.000 1.500 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:OA_CW_C~_O~ -0.750 1.500 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:OA_CW_NT_CT 0.0 -1.40 1.30 0.47 # 2-Me2N-furan JT-R 2014/04 fit AA/CM1A - dihedral_coeff @dihedral:OA_CW_N~_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:OA_CW_N~_H~ 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:OA_CW_OH_HO 1.3 -1.0 0.33 0.0 # 2-hydroxyfuran JT-R 2014/04 fit AA/CM - dihedral_coeff @dihedral:OA_CW_OS_CT 1.5 -0.574 1.3 0.0 # 2-methoxyfuran JT-R 2014/04 fit AA/CM - dihedral_coeff @dihedral:OA_CW_S~_CT 1.2 -2.84 1.2 0.0 # 2-thiomethylfuran JT-R 2014/04 fit AA - dihedral_coeff @dihedral:OH_CT_CT_OH__1 9.508 0.00 0.000 0.0 # diols only AA - dihedral_coeff @dihedral:OH_CT_CT_OH__2 12.234 0.00 0.000 0.0 # triols only AA - dihedral_coeff @dihedral:OH_CT_CT_OH__3 9.066 0.0 0.0 0.0 # hexopyranoses - dihedral_coeff @dihedral:OH_CT_CT_OS 4.319 0.0 0.0 0.0 # hexopyranoses - dihedral_coeff @dihedral:OH_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-hydroxypyr - dihedral_coeff @dihedral:OH_CW_CS_HA 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-hydroxypyr - dihedral_coeff @dihedral:OH_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-hydroxypyr - dihedral_coeff @dihedral:OH_C~_N~_CT 2.300 6.089 0.0 0.0 # carbamates - dihedral_coeff @dihedral:OH_C~_N~_H~ 0.000 4.900 0.0 0.0 # carbamates - dihedral_coeff @dihedral:OH_P~_OH_HO 0.0 0.0 0.00 0.0 # phosphonates - dihedral_coeff @dihedral:OS_CO_OH_HO -1.257 -1.806 0.003 0.0 # hexopyranoses - dihedral_coeff @dihedral:OS_CP_CS_CS 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:OS_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:OS_CT_CT_OS -0.550 0.0 0.0 0.0 # polyethers, crown ethers - dihedral_coeff @dihedral:OS_CW_C!_NA 2.8 2.1 1.3 0.0 # biaryl_25 - dihedral_coeff @dihedral:OS_CW_CT_C~ 0.34 -0.27 0.63 0.0 # VHL_2 - dihedral_coeff @dihedral:OS_C~_N~_CT 2.300 6.089 0.0 0.0 # carbamates - dihedral_coeff @dihedral:OS_C~_N~_H~ 0.000 4.900 0.0 0.0 # carbamates - dihedral_coeff @dihedral:OS_C~_OS_CT 4.669 5.124 0.0000 0.0 # carbonates - tentative - dihedral_coeff @dihedral:OS_Si_OS_Si 0.000 0.000 0.000 0.0 # tentative - dihedral_coeff @dihedral:OY_SY_CM_CM 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:OY_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:OY_SY_OH_HO 0.75 0.0 0.0 0.0 # sulfonic acid 7/08 B3LYP - dihedral_coeff @dihedral:O~_C^_N^_CA 0.000 6.089 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:O~_C^_N^_CT 0.000 6.089 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:O~_C^_N^_CY 0.000 20.000 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:O~_C^_N^_H~ 0.000 4.900 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:O~_C~_C~_CT 0.000 0.500 0.000 0.0 # dicarbonyls Kahn & Bruice - dihedral_coeff @dihedral:O~_C~_C~_HC 0.000 0.200 0.000 0.0 # dicarbonyls BMC 8,1881(2000) - dihedral_coeff @dihedral:O~_C~_C~_O~ 1.60 3.20 0.0 0.0 # dicarbonyls " - dihedral_coeff @dihedral:O~_C~_NM_CT 0.000 4.900 0.000 0.0 # tert. amides 2/29/04 - dihedral_coeff @dihedral:O~_C~_N~_CA 0.000 6.089 0.000 0.0 # amides - dihedral_coeff @dihedral:O~_C~_N~_CM 0.000 6.089 0.000 0.0 # amides - dihedral_coeff @dihedral:O~_C~_N~_CT 0.000 6.089 0.000 0.0 # amides - dihedral_coeff @dihedral:O~_C~_N~_CY 0.000 6.089 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:O~_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides wlj 6/20/97 - dihedral_coeff @dihedral:O~_C~_N~_OH 0.000 6.603 0.000 0.0 # hydroxamic acids - dihedral_coeff @dihedral:O~_C~_OH_HO__1 0.000 5.500 0.00 0.0 # carboxylic acid - aliphatic - dihedral_coeff @dihedral:O~_C~_OH_HO__2 0.000 5.000 0.00 0.0 # benzoic acids - dihedral_coeff @dihedral:O~_C~_OS_CA 0.000 5.000 0.000 0.0 # phenyl acetate - dihedral_coeff @dihedral:O~_C~_OS_CT__1 0.000 5.124 0.0000 0.0 # esters - dihedral_coeff @dihedral:O~_C~_OS_CT__2 0.000 5.000 0.00 0.0 # benzoic esters - dihedral_coeff @dihedral:O~_P~_OH_HO 0.0 0.0 0.00 0.0 # phosphonates - dihedral_coeff @dihedral:O~_P~_OS_CA 0.0 0.0 0.00 0.0 # phosphonates - dihedral_coeff @dihedral:P~_OS_CT_HC 0.0 0.0 0.30 0.0 # phosphonates - dihedral_coeff @dihedral:S=_C~_N~_CA 0.000 6.500 0.000 0.0 # thioamides MP3/6-31+G** - dihedral_coeff @dihedral:S=_C~_N~_CM 0.000 6.500 0.000 0.0 # thioamides (Wiberg & Rush) - dihedral_coeff @dihedral:S=_C~_N~_CT 0.000 6.500 0.000 0.0 # thioamides fit to - dihedral_coeff @dihedral:S=_C~_N~_H~ -0.700 5.000 0.000 0.0 # thioamides wlj 01/00; 09/08 - dihedral_coeff @dihedral:S=_C~_OH_HO 0.000 5.500 0.00 0.0 # thioacids guess - dihedral_coeff @dihedral:S=_C~_OS_CT 0.000 5.000 0.000 0.0 # thioesters guess - dihedral_coeff @dihedral:SA_CP_CP_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:SA_CP_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:SA_CP_CS_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:SA_CP_CT_CT 0.0 0.26 0.1 0.0 # 2-alkyl thiophenes JT-R 2014/04 fit A - dihedral_coeff @dihedral:SA_CP_CT_HC 0.97 0.08 0.14 0.0 # 2-alkyl thiophenes JT-R 2014/04 fit A - dihedral_coeff @dihedral:SA_CP_CY_CY 0.0 -1.04 0.0 0.23 # 2-cyclopropyl thiophenes JT-R 2014/04 - dihedral_coeff @dihedral:SA_CP_CY_HC 1.19 0.0 0.40 0.0 # 2-cyclopropyl thiophenes JT-R 2014/04 - dihedral_coeff @dihedral:SA_CR_NB_CU 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:SA_CR_NB_CV 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:SA_CR_NT_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:SA_CR_NT_H~ 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:SA_CR_N~_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:SA_CR_N~_H~__1 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:SA_CR_N~_H~__2 0.0 2.133 0.0 0.0 # aniline-like - dihedral_coeff @dihedral:SA_CW_CU_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:SA_CW_CV_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:SA_CW_CW_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:SA_CW_N~_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:SA_CW_N~_H~ 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:SH_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro - dihedral_coeff @dihedral:SH_CW_CS_HA 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro - dihedral_coeff @dihedral:SH_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro - dihedral_coeff @dihedral:SY_CM_CM_CT 0.0 14.0 0.0 0.0 # vinyl sulfone - dihedral_coeff @dihedral:SY_CM_CM_HC 0.0 14.0 0.0 0.0 # vinyl sulfone - dihedral_coeff @dihedral:Si_CT_CT_HC 0.000 0.000 0.260 0.0 # silane 1-silapropane - dihedral_coeff @dihedral:Si_CT_CT_Si 5.200 -0.500 0.000 0.0 # silane - dihedral_coeff @dihedral:Si_OS_Si_CT 0.000 0.000 0.000 0.0 # tentative - dihedral_coeff @dihedral:S~_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:S~_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro - dihedral_coeff @dihedral:S~_CW_CS_HA 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro - dihedral_coeff @dihedral:S~_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro - } # (end of dihedral_coeffs) - - write_once("Data Dihedrals By Type") { - @dihedral:€€_€€_SY_OY @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* - @dihedral:€€_C£_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_C£_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_C€_Br_XB @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dBr*_i* @atom:*_b*_a*_dXB*_i* - @dihedral:€€_C€_Cl_XC @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dXC*_i* - @dihedral:€€_C€_I~_XI @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dI~*_i* @atom:*_b*_a*_dXI*_i* - @dihedral:€€_CA_CA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CA_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CB_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CB_CN_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCN*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CB_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CK_NA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CK_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CK_NC_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CM_CM_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CM_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CM_CU_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CM_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CR_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CR_NA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CR_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CR_NC_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CS_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* - 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@dihedral:S€_CA_CA_S€ @atom:*_b*_a*_dS?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dS?*_i* - @dihedral:C€_CA_SH_HS @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* - @dihedral:C€_CW_CV_HA @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:C€_CW_CW_HA @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:C€_NA_CT_CT__1 @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C€_NA_CT_CT__2 @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C€_NA_CT_OS__1 @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:C€_NA_CT_OS__2 @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:C€_NC_CQ_HA @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:C€_N^_CT_HC @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C€_N~_CQ_HA @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:C€_N§_CT_CT @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C€_N§_CT_OS @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:H€_CW_CW_HA @atom:*_b*_a*_dH?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:N€_CA_N2_H~ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:N€_CA_NT_H~ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:N€_CA_SH_HS @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* - @dihedral:N€_CR_SA_CW @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* - 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@dihedral:HC_CT_C£_CW @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CA_CA_N~_€€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_d??*_i* - @dihedral:CT_CT_CK_€€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_d??*_i* - @dihedral:CT_CT_CQ_€€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_d??*_i* - @dihedral:CT_CT_CR_€€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* - @dihedral:CT_CT_CS_€€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* - @dihedral:CT_CT_CU_€€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* - @dihedral:CT_CT_CV_€€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_d??*_i* - @dihedral:CT_CT_CW_€€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* - 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@dihedral:HC_CT_CT_C£ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC**_i* - @dihedral:N~_CT_CT_C£ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC**_i* - @dihedral:C!_C!_CB_O€ @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:C2_C2_C2_O€ @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:C2_CH_C2_O€ @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:C3_C2_C2_O€ @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:C=_CM_CT_O€ @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CA_C!_CM_C€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:CA_C!_CS_C€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:CA_C!_CU_C€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:CA_C!_CU_N€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:CA_C!_CV_C€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:CA_C!_CW_C€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:CA_CA_CA_N€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:CA_CA_CA_O€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CA_CA_CA_S€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dS?*_i* - @dihedral:CA_CA_CO_O€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CA_CA_CT_N€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:CA_CA_CT_O€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CM_C=_CT_O€ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CM_CM_CT_O€ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CS_CS_CS_N€ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:CT_C=_C~_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_CA_CA_N€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:CT_CA_CA_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_CA_CA_S€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dS?*_i* - @dihedral:CT_CM_CT_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_CM_C~_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_CT_CC_N€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCC*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:CT_CT_CO_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_CT_CT_O€__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_CT_CT_O€__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_C~_NC_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_OS_CT_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CW_CV_CS_C€ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:CW_CV_CS_N€ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:CZ_CM_CM_C€ @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:C~_CT_CT_S€ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS?*_i* - @dihedral:HA_C=_C=_C€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:HA_CA_CA_N€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:HA_CA_CA_O€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:HA_CA_CA_S€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dS?*_i* - @dihedral:HA_CM_C!_N€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:HA_CS_CW_C€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:HA_CS_CW_N€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:HA_CW_CV_C€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:HC_CM_CT_O€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:HC_CT_CC_N€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCC*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:HC_CT_OS_C€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:HC_CY_N^_C€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:HC_C~_NC_O€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:NA_CS_CS_C€ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:NA_CS_CS_N€ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:NB_CV_CS_C€ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:NB_CV_CS_N€ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:NC_C!_CU_C€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:NC_C!_CU_N€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:NC_CA_CB_O€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:NC_CS_CS_C€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:N~_CT_CT_S€ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS?*_i* - @dihedral:O2_P~_OS_C€ @atom:*_b*_a*_dO2*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:OS_CS_CS_C€ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:OS_CS_CS_N€ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:O~_C~_CB_C€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:O~_C~_CB_N€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:O~_C~_CR_N€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:O~_C~_CR_O€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:C!_C!_CA_NC @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:C!_C!_CM_C~ @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C!_C!_NC_CA @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:C!_C!_N~_C~ @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C!_CA_CA_HA @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:C!_CA_CA_NC @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:C2_C2_C2_Br @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:C2_C2_C2_C2 @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* - @dihedral:C2_C2_C2_F~ @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:C2_C2_OH_HO @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C2_CH_C2_C2 @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* - @dihedral:C2_CH_OH_HO @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C2_CT_C2_C2 @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* - @dihedral:C2_CT_OH_HO @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C3_C2_C2_Br @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:C3_C2_C2_C2 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* - @dihedral:C3_C2_C2_C3 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC3*_i* - @dihedral:C3_C2_C2_F~ @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:C3_C2_OH_HO @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C3_C2_OS_C2 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC2*_i* - @dihedral:C3_C2_OS_C3 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC3*_i* - @dihedral:C3_CH_OH_HO @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C3_CT_OH_HO @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C=_C!_C!_NC @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:C=_C!_CP_CS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:C=_C!_CP_S~ @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:C=_C!_CR_NA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:C=_C!_CR_NB @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:C=_C!_CS_CP @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:C=_C!_CS_CS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:C=_C!_CS_CW @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:C=_C!_CW_CS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:C=_C!_CW_NA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:C=_C!_CW_NS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* - @dihedral:C=_C!_CW_OS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:C=_C!_NX_CW @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:C=_C=_CT_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C=_CA_CA_CA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:C=_CA_CA_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C=_CA_CA_HA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:C=_CM_CT_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C=_CM_OS_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C=_CT_OH_HO @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C=_C|_C|_C= @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:C=_N=_C~_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C=_N=_C~_HC @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_C!_C!_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_C!_C!_NA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CA_C!_C!_NC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CA_C!_CA_NC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CA_C!_CP_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CA_C!_CP_S~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:CA_C!_CR_NA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CA_C!_CR_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CA_C!_CR_OA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:CA_C!_CR_SA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:CA_C!_CS_CP @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:CA_C!_CS_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CA_C!_CS_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CA_C!_CU_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CA_C!_CV_NB__1 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CA_C!_CV_NB__2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CA_C!_CW_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CA_C!_CW_NA__1 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CA_C!_CW_NA__2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CA_C!_CW_NS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* - @dihedral:CA_C!_CW_OS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CA_C!_CW_SA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:CA_C!_C~_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_C!_NA_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CA_C!_NA_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CA_C!_NC_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_C!_NX_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CA_C!_NX_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CA_C!_N~_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CA_C!_N~_C~__1 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CA_C!_N~_C~__2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CA_C=_CM_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_C=_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_CA_Br_XB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dBr*_i* @atom:*_b*_a*_dXB*_i* - @dihedral:CA_CA_C!_C! @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* - @dihedral:CA_CA_C!_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_CA_C!_NC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CA_CA_C=_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_CA_CA_Br @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:CA_CA_CA_C! @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* - @dihedral:CA_CA_CA_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_CA_CA_CB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:CA_CA_CA_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CA_CA_CA_CY @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:CA_CA_CA_Cl @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:CA_CA_CA_F~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:CA_CA_CA_HA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:CA_CA_CA_I~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dI~*_i* - @dihedral:CA_CA_CB_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_CA_CB_CB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:CA_CA_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_CA_CT_Br @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:CA_CA_CT_N~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CA_CA_CT_P~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* - @dihedral:CA_CA_Cl_XC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dXC*_i* - @dihedral:CA_CA_C|_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_CA_C~_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_CA_C~_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_CA_C~_N~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CA_CA_C~_OH @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CA_CA_C~_OS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CA_CA_C~_O~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CA_CA_I~_XI @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dI~*_i* @atom:*_b*_a*_dXI*_i* - @dihedral:CA_CA_N2_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CA_CA_NO_ON @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNO*_i* @atom:*_b*_a*_dON*_i* - @dihedral:CA_CA_NT_CQ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCQ*_i* - @dihedral:CA_CA_NT_CR @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:CA_CA_NT_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_CA_NT_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CA_CA_NT_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CA_CA_NZ_CZ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:CA_CA_N~_CQ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCQ*_i* - @dihedral:CA_CA_N~_CR @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:CA_CA_N~_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_CA_N~_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CA_CA_N~_C~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CA_CA_N~_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CA_CA_OS_C~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CA_CA_OS_P~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dP~*_i* - @dihedral:CA_CA_SH_HS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* - @dihedral:CA_CA_SY_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_CA_SY_N~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CA_CA_Si_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CA_CB_CA_CB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:CA_CB_CB_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_CM_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_CT_CT_C~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CA_CT_CT_N3 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* - @dihedral:CA_CT_CT_NT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* - @dihedral:CA_CT_C~_O~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CA_CT_OH_HO @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CA_CT_P~_O2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dO2*_i* - @dihedral:CA_CT_P~_OS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CA_CY_CY_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CA_CY_CY_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_CY_CY_CY @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:CA_C|_C|_C= @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:CA_C|_C|_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_C|_C|_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_C|_C|_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_C~_N~_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_C~_N~_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CA_C~_N~_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CA_C~_N~_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CA_C~_OH_HO @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CA_C~_OS_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_NC_CA_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_NC_CA_HA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:CA_NC_NC_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_NC_NC_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_NM_CT_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_N~_CT_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_OS_CA_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_SY_CM_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CA_SY_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_SY_OH_HO @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CB_CA_CB_CB @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:CB_CA_N2_H~ @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CB_CB_CB_CA @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CB_CB_CB_CB @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:CB_SY_CM_CM @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CB_SY_CM_HC @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CF_CF_CF_CF @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* - @dihedral:CF_CF_CF_F~ @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:CH_C2_C2_C2 @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* - @dihedral:CH_C2_C2_CH @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCH*_i* - @dihedral:CH_C2_OH_HO @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CK_NA_CT_CT__1 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CK_NA_CT_CT__2 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CK_NA_CT_OS @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CK_N§_CT_CT @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CK_N§_CT_OS__1 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CK_N§_CT_OS__2 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CM_C=_C=_CM @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CM_C=_C=_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CM_C=_C=_HC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CM_C=_CA_CA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CM_C=_CA_NC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CM_C=_C|_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CM_C=_C|_HC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CM_C=_C~_OH @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CM_C=_C~_O~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CM_CA_CA_HA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:CM_CM_CA_CA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CM_CM_CA_NC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CM_CM_CP_SA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:CM_CM_CT_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CM_CM_CT_F~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:CM_CM_CW_CS @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CM_CM_CW_NA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CM_CM_CW_OA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:CM_CM_CZ_CZ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:CM_CM_C~_NM @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* - @dihedral:CM_CM_C~_N~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CM_CM_C~_OH @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CM_CM_C~_O~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CM_CM_OS_CA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CM_CM_OS_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CM_CT_OH_HO @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CM_CY_CY_CY @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:CM_CZ_CZ_HC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CM_C~_N~_H~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CP_CS_CS_CP @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:CQ_N~_CT_CA @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CQ_N~_CT_CT @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CR_NA_CT_CT @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CR_NA_CT_C~ @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CR_NA_CT_OS @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CR_NB_CU_CW @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CR_NB_CV_CW @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CR_NB_CV_HA @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:CR_N§_CT_CT @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CR_N§_CT_OS @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CR_SA_CW_CV @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* - @dihedral:CS_CP_SA_CP @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:CS_CP_SH_HS @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* - @dihedral:CS_CS_C!_NA @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CS_CS_C~_N~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CS_CS_C~_O~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CS_CS_C~_S= @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dS=*_i* - @dihedral:CS_CW_C!_NA @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CS_CW_CT_CT @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CS_CW_CT_C~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CS_CW_C~_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CS_CW_C~_O~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CS_CW_NS_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CS_CW_NT_CT @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CS_CW_NT_H~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CS_CW_OA_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CS_CW_SH_HS @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* - @dihedral:CS_C~_N~_CA @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CS_C~_N~_CS @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CS_C~_N~_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CS_C~_N~_H~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_C2_C2_C2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* - @dihedral:CT_C=_C=_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CT_C=_C=_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_C=_C=_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_C=_C|_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CA_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_CA_CA_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CM_C=_C= @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:CT_CM_C=_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CM_C=_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_CM_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_CM_CM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CM_CM_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_CM_CM_OH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CT_CM_CM_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CT_CM_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CM_C°_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC°*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CT_CP_CS_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CT_CP_SA_CP @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:CT_CT_C+_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC+*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_C+_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC+*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_CT_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_CT_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CT_CT_CQ_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CT_CT_CT_Br @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:CT_CT_CT_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_CT_CT_CO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* - @dihedral:CT_CT_CT_CT__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_CT_CT__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_CT_CZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:CT_CT_CT_Cl @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:CT_CT_CT_C~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CT_CT_CT_C~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CT_CT_CT_C~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CT_CT_CT_C~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CT_CT_CT_F~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:CT_CT_CT_I~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dI~*_i* - @dihedral:CT_CT_CT_N3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* - @dihedral:CT_CT_CT_NT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* - @dihedral:CT_CT_CT_OH__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CT_CT_CT_OH__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CT_CT_CT_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CT_CT_CT_SH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* - @dihedral:CT_CT_CT_SY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* - @dihedral:CT_CT_CT_Si @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* - @dihedral:CT_CT_CT_S~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:CT_CT_CW_NA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CT_CT_CZ_CZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:CT_CT_C~_Br @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:CT_CT_C~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_C~_Cl @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:CT_CT_C~_F~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:CT_CT_C~_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_CT_C~_N~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CT_CT_C~_N~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CT_CT_C~_N~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CT_CT_C~_N~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CT_CT_C~_N~__5 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CT_CT_C~_O2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO2*_i* - @dihedral:CT_CT_C~_OH__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CT_CT_C~_OH__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CT_CT_C~_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CT_CT_C~_O~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CT_CT_C~_O~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CT_CT_C~_O~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CT_CT_C~_O~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CT_CT_C~_O~__5 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CT_CT_C~_O~__6 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CT_CT_C~_O~__7 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CT_CT_N2_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_CT_N2_H3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH3*_i* - @dihedral:CT_CT_N2_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_N3_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_N3_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_NC_NZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNZ*_i* - @dihedral:CT_CT_NM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_NO_ON @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNO*_i* @atom:*_b*_a*_dON*_i* - @dihedral:CT_CT_NT_H~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_NT_H~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_NT_H~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_NT_H~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_NT_H~__5 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_N~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_N~_SY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* - @dihedral:CT_CT_OH_HO__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CT_CT_OH_HO__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CT_CT_OS_C~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CT_CT_OS_P~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dP~*_i* - @dihedral:CT_CT_P+_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP+*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_SH_HS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* - @dihedral:CT_CT_SY_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_SY_OY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* - @dihedral:CT_CT_Si_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_Si_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_S~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_S~_S~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:CT_CW_OA_CW @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CT_CY_CM_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CT_CY_CY_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CY_CY_CY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:CT_CZ_CZ_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CT_CZ_CZ_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CZ_CZ_C| @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dC|*_i* - @dihedral:CT_C|_C=_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_C|_C=_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_C|_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_C|_C|_C= @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:CT_C|_C|_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_C~_C=_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CT_C~_C~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_C~_NC_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_C~_NM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_C~_N~_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_C~_N~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_C~_N~_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_C~_N~_OH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CT_C~_OH_HO__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CT_C~_OH_HO__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CT_C~_OS_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_C~_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_N2_CA_N2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* - @dihedral:CT_N2_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_N3_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_NC_NC_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NC_NZ_NZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dNZ*_i* - @dihedral:CT_NM_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NM_CT_C~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CT_NM_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_NS_CW_C! @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* - @dihedral:CT_NS_CW_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CT_NT_CP_SA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:CT_NT_CT_CT__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NT_CT_CT__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NT_CT_CT__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NT_CT_CT__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NT_NT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NT_NT_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_NT_OH_HO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CT_NT_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NY_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CT_N~_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_N~_CT_C~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CT_N~_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_N~_SY_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_OS_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_OS_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CT_OS_CM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_OS_CO_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_OS_CO_OH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CT_OS_CO_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CT_OS_CP_SA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:CT_OS_CQ_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CT_OS_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_OS_CW_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CT_OS_CW_NA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CT_P~_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_SY_CM_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CT_SY_CM_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_SY_OH_HO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CT_Si_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_Si_OH_HO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CT_Si_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_Si_Si_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_Si_Si_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_S~_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_S~_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CT_S~_CP_SA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:CT_S~_CQ_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CT_S~_CW_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CT_S~_CW_NA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CT_S~_S~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CU_CW_OA_CR @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:CU_CW_SA_CR @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:CW_CS_C!_NA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CW_CS_CB_CB @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:CW_CS_CS_CW @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CW_CS_C~_N~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CW_CS_C~_O~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CW_CS_C~_S= @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dS=*_i* - @dihedral:CW_CU_C!_CA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CW_CV_CT_C~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CW_CW_N~_C~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CW_C~_N~_CA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CW_C~_N~_CS @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CW_C~_N~_CW @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CW_NA_CT_C~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CW_NA_CW_C! @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* - @dihedral:CW_NA_CW_CS @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CW_NX_C!_NA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CW_OA_CR_NB @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CW_OA_CW_OS @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CW_OA_CW_S~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:CW_SA_CR_NB @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CY_CA_CA_HA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:CY_CW_OA_CW @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CY_CY_CA_CA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CY_CY_CA_NC @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CY_CY_CM_CM @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CY_CY_CW_CS @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CY_CY_CW_OA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:CY_CY_CY_CY @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:CY_CY_C^_N^ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* - @dihedral:CY_CY_C^_O~ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CY_CY_N~_H~ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CY_C^_N^_CA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CY_C^_N^_CT @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CY_C^_N^_CY @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:CY_C^_N^_H~ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CY_N~_CT_CT @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CZ_CM_CM_CT @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CZ_CM_CM_HC @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CZ_CZ_CM_CT @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CZ_CZ_CM_HC @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C^_CY_N~_H~ @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:Cl_CM_CM_Cl @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:Cl_CM_CM_HC @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:Cl_CT_CA_CA @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:Cl_CT_CT_Cl @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:Cl_CT_C~_N~ @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:Cl_CT_C~_O~ @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:C|_C!_C!_NC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:C|_C!_CP_CS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:C|_C!_CP_S~ @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:C|_C!_CR_NA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:C|_C!_CR_NB @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:C|_C!_CS_CP @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:C|_C!_CS_CS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:C|_C!_CS_CW @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:C|_C!_CW_CS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:C|_C!_CW_NA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:C|_C!_CW_NS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* - @dihedral:C|_C!_CW_OS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:C|_C!_NX_CW @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:C|_C=_CM_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C|_C=_CM_HC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C|_CA_CA_CA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:C|_CA_CA_HA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:C|_C|_C=_CM @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:C|_C|_C=_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C|_C|_C=_HC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C|_C|_CA_CA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:C|_C|_CT_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C|_C|_C|_C= @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:C|_C|_C|_CA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:C|_C|_C|_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C|_C|_C|_C| @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* - @dihedral:C|_C|_C|_HC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C|_C|_C~_OH @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:C|_C|_C~_O~ @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:C~_C=_C=_C~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C~_C=_CM_N~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:C~_CM_CM_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C~_CM_CM_N~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:C~_CT_CT_CA @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:C~_CT_CT_CT__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__3 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__4 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__5 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__6 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__7 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__8 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__9 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CV @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* - @dihedral:C~_CT_CT_CW @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:C~_CT_CT_CX @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCX*_i* - @dihedral:C~_CT_CT_C~__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C~_CT_CT_C~__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C~_CT_CT_C~__3 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C~_CT_CT_C~__4 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C~_CT_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C~_CT_CT_OH @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:C~_C~_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C~_C~_N~_CT @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_C~_OH_HO @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C~_N=_C=_CM @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:C~_NC_OH_HO @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C~_NC_OS_CT @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_NM_CT_CT @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_NM_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C~_N~_CT_CT__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_N~_CT_CT__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_N~_CT_CT__3 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_N~_CT_C~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C~_N~_CT_HC__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C~_N~_CT_HC__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C~_N~_CY_CY__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:C~_N~_CY_CY__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:C~_N~_CY_C^ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* - @dihedral:C~_N~_OH_HO @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C~_OS_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:F~_CF_CF_F~ @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:F~_CT_CA_CA @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:F~_CT_CT_Cl @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:F~_CT_CT_F~ @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:F~_CT_CT_HC @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:F~_CT_CT_OH @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:H3_N3_CA_CA @atom:*_b*_a*_dH3*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:H3_N3_CT_HC @atom:*_b*_a*_dH3*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HA_CA_C!_C! @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* - @dihedral:HA_CA_C!_CA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HA_CA_CA_Br @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:HA_CA_CA_CB @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:HA_CA_CA_CT @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HA_CA_CA_Cl @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:HA_CA_CA_F~ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:HA_CA_CA_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:HA_CA_CA_I~ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dI~*_i* - @dihedral:HA_CA_CA_NT @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* - @dihedral:HA_CA_CB_CA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HA_CA_CB_CB @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:HA_CA_CU_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:HA_CM_C!_N~ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:HA_CP_CS_CS @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:HA_CP_SA_CP @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:HA_CS_CP_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:HA_CS_CS_CP @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:HA_CS_CS_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:HA_CS_CS_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:HA_CS_CW_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:HA_CW_CS_CS @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:HA_CW_CV_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:HA_CW_CW_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:HA_CW_NA_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:HA_CW_NS_CT @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HA_CW_NS_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:HA_CW_OA_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:HA_CW_SA_CR @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:HC_C=_C=_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_C=_CA_NC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:HC_C=_CP_SA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:HC_C=_C|_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_C=_C|_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_C=_N=_C~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:HC_CM_C=_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:HC_CM_C=_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CM_C=_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_CM_CA_NC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:HC_CM_CM_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_CM_CM_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:HC_CM_CM_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:HC_CM_CP_SA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:HC_CM_CT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CM_CT_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_CM_C~_NM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* - @dihedral:HC_CM_C~_N~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:HC_CM_C~_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:HC_CM_C°_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC°*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HC_CM_OS_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CO_CA_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CO_CT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CO_OS_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_C=_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:HC_CT_C=_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HC_CT_C=_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* - @dihedral:HC_CT_CA_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_CM_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:HC_CT_CM_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HC_CT_CM_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_CM_C° @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC°*_i* - @dihedral:HC_CT_CO_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:HC_CT_CT_Br @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:HC_CT_CT_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_CT_CK @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCK*_i* - @dihedral:HC_CT_CT_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HC_CT_CT_CO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* - @dihedral:HC_CT_CT_CQ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCQ*_i* - @dihedral:HC_CT_CT_CR @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:HC_CT_CT_CS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:HC_CT_CT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_CT_CU @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCU*_i* - @dihedral:HC_CT_CT_CV @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* - @dihedral:HC_CT_CT_CW @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:HC_CT_CT_CZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:HC_CT_CT_Cl @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:HC_CT_CT_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* - @dihedral:HC_CT_CT_C~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:HC_CT_CT_C⟮ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC⟮*_i* - @dihedral:HC_CT_CT_F~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:HC_CT_CT_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_CT_CT_I~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dI~*_i* - @dihedral:HC_CT_CT_N2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* - @dihedral:HC_CT_CT_N3 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* - @dihedral:HC_CT_CT_NO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNO*_i* - @dihedral:HC_CT_CT_NT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* - @dihedral:HC_CT_CT_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:HC_CT_CT_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:HC_CT_CT_P+ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP+*_i* - @dihedral:HC_CT_CT_SH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* - @dihedral:HC_CT_CT_SY__1 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* - @dihedral:HC_CT_CT_SY__2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* - @dihedral:HC_CT_CT_S~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:HC_CT_CW_OA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:HC_CT_CY_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_CY_CY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:HC_CT_CZ_CZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:HC_CT_C|_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_C|_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* - @dihedral:HC_CT_C~_Br @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:HC_CT_C~_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_C~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_C~_Cl @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:HC_CT_C~_F~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:HC_CT_C~_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_CT_C~_NM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* - @dihedral:HC_CT_C~_N~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:HC_CT_C~_O2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO2*_i* - @dihedral:HC_CT_C~_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:HC_CT_C~_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:HC_CT_C~_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:HC_CT_C~_S= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dS=*_i* - @dihedral:HC_CT_N2_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_N2_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_CT_N3_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_N3_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_N3_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_CT_NO_ON @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNO*_i* @atom:*_b*_a*_dON*_i* - @dihedral:HC_CT_NS_CW @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:HC_CT_NT_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_NT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_NT_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_CT_NZ_CZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:HC_CT_N~_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_CT_N~_SY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* - @dihedral:HC_CT_OH_HO__1 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:HC_CT_OH_HO__2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:HC_CT_OH_HO__3 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:HC_CT_OS_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_OS_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HC_CT_OS_CO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* - @dihedral:HC_CT_OS_Si @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* - @dihedral:HC_CT_P+_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP+*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_P~_O2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dO2*_i* - @dihedral:HC_CT_P~_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:HC_CT_SH_HS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* - @dihedral:HC_CT_SY_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_SY_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_SY_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:HC_CT_SY_OY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* - @dihedral:HC_CT_Si_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_CT_Si_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:HC_CT_Si_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:HC_CT_Si_Si @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* - @dihedral:HC_CT_S~_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_S~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_S~_S~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:HC_CY_CA_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CY_CA_NC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:HC_CY_CM_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HC_CY_CM_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_CY_CW_NA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:HC_CY_CW_OA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:HC_CY_CY_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CY_CY_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HC_CY_CY_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CY_CY_CW @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:HC_CY_CY_CY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:HC_CY_CY_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_CY_C^_N^ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* - @dihedral:HC_CY_C^_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:HC_CY_C^_SA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:HC_CY_N~_C~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:HC_CY_N~_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_CZ_CZ_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CZ_CZ_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dC|*_i* - @dihedral:HC_C|_CT_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_C|_C|_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:HC_C|_C|_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_C|_C|_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_C~_C~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_C~_C~_HC__1 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_C~_C~_HC__2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_C~_C~_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:HC_C~_NC_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_C~_N~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_C~_N~_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_C~_OH_HO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:HC_C~_OS_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_NC_NZ_NZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dNZ*_i* - @dihedral:HO_OH_CA_CA @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HO_OH_CA_NC @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:HO_OH_CM_CM @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HO_OH_CP_CS @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:HO_OH_CP_SA @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:HO_OH_CT_CT @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HO_OH_CW_CS @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:HO_OH_CW_NA @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:HS_SH_CP_SA @atom:*_b*_a*_dHS*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:HS_SH_CW_NA @atom:*_b*_a*_dHS*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:HS_SH_CW_OA @atom:*_b*_a*_dHS*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:H~_N2_CA_CA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:H~_N2_CA_N2 @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* - @dihedral:H~_N2_CR_NA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:H~_NA_CW_C! @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* - @dihedral:H~_NA_CW_CS @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:H~_NA_CW_HA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:H~_NT_CP_SA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:H~_NT_CW_OA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:H~_NT_NT_H~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:H~_NT_OH_HO @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:H~_NT_OS_CT @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:H~_N~_CT_CT @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:H~_N~_CT_C~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:H~_N~_C~_C~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:H~_N~_OH_HO @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:H~_N~_SY_CA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:H~_Si_OH_HO @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:H~_Si_OS_CT @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:H~_Si_Si_H~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:LP_NB_CR_NA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:LP_NB_CV_CW @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:LP_NB_NA_CW @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:LP_NC_CA_CA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:LP_NC_CA_HA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:LP_NC_CB_CA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:LP_NC_NC_CA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:N2_CA_CA_CA @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:N=_C=_CM_HC @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:NA_C!_CP_CS @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:NA_C!_CP_S~ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:NA_C!_CR_NA @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:NA_C!_CR_NB @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:NA_C!_CS_CP @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:NA_C!_CW_NA @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:NA_C!_CW_NS @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* - @dihedral:NA_CR_C~_CR @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:NA_CR_C~_O~ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:NA_CW_CT_HC @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:NA_CW_CY_CY @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:NA_CW_NT_CT @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:NA_CW_NT_H~ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:NB_CR_C~_CR @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:NB_CR_C~_O~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:NB_CR_N3_CA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:NB_CR_N3_CT @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:NB_CR_NT_CA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:NB_CR_NT_H~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:NB_CR_N~_CA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:NB_CR_N~_CT @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:NB_CR_N~_H~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:NB_CU_CW_HA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:NB_CU_CW_OA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:NB_CU_CW_SA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:NB_CV_CT_C~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:NB_CV_CW_HA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:NB_CV_CW_OA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:NB_CV_CW_SA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:NC_C!_C!_NA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:NC_C!_C!_NC @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:NC_C!_CA_HA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:NC_C!_CB_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:NC_C!_CP_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:NC_C!_CP_S~ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:NC_C!_CR_NA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:NC_C!_CR_NB @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:NC_C!_CS_CP @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:NC_C!_CS_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:NC_C!_CS_CW @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:NC_C!_CV_NB @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:NC_C!_CW_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:NC_C!_CW_NA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:NC_C!_CW_NS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* - @dihedral:NC_C!_CW_OS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:NC_C!_NX_CW @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:NC_C!_N~_CM @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:NC_C!_N~_C~ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:NC_CA_CT_HC @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:NC_CA_NT_CT @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:NC_CA_NT_H~ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:NC_CA_OS_CA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:NC_C~_N~_CA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:NE_CT_CT_CT @atom:*_b*_a*_dNE*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:NM_CT_CT_CT @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:NM_CT_CT_HC @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:NT_CT_CT_Cl @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:NT_CT_CT_NT @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* - @dihedral:NT_CT_CT_OH @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:NT_CT_C~_OH @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:NT_CW_NA_CW @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:NT_CW_NA_H~ @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:NT_CW_OA_CW @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:N~_CT_CT_CA @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:N~_CT_CT_CT__1 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_CT_CT_CT__2 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_CT_CT_CT__3 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_CT_CT_CT__4 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_CT_CT_CT__5 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_CT_CT_CT__6 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_CT_CT_CT__7 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_CT_CT_CV @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* - @dihedral:N~_CT_CT_CW @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:N~_CT_CT_CX @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCX*_i* - @dihedral:N~_CT_CT_C~__1 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:N~_CT_CT_C~__2 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:N~_CT_CT_C~__3 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:N~_CT_CT_HC @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:N~_CT_CT_OH @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:N~_CT_C~_N~__1 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:N~_CT_C~_N~__2 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:N~_CT_C~_O~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:N~_C~_C~_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_C~_C~_HC @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:N~_C~_C~_O~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:N~_C~_NC_CA @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:N~_C~_NC_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_C~_NC_CZ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:N~_C~_NC_H~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:N~_C~_N~_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_C~_N~_C~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:N~_C~_N~_H~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:N~_C~_OH_HO @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:N~_C~_OS_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O2_P~_OS_CT__1 @atom:*_b*_a*_dO2*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O2_P~_OS_CT__2 @atom:*_b*_a*_dO2*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OA_CR_NB_CU @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* - @dihedral:OA_CR_N~_CA @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:OA_CR_N~_H~__1 @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:OA_CR_N~_H~__2 @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:OA_CW_CS_CS @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:OA_CW_CS_HA @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:OA_CW_CT_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OA_CW_C~_CW @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:OA_CW_C~_O~ @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:OA_CW_NT_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OA_CW_N~_CA @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:OA_CW_N~_H~ @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:OA_CW_OH_HO @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:OA_CW_OS_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OA_CW_S~_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OH_CT_CT_OH__1 @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:OH_CT_CT_OH__2 @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:OH_CT_CT_OH__3 @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:OH_CT_CT_OS @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:OH_CW_CS_CS @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:OH_CW_CS_HA @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:OH_CW_NA_CW @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:OH_C~_N~_CT @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OH_C~_N~_H~ @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:OH_P~_OH_HO @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:OS_CO_OH_HO @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:OS_CP_CS_CS @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:OS_CP_SA_CP @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:OS_CT_CT_OS @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:OS_CW_C!_NA @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:OS_CW_CT_C~ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:OS_C~_N~_CT @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OS_C~_N~_H~ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:OS_C~_OS_CT @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OS_Si_OS_Si @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* - @dihedral:OY_SY_CM_CM @atom:*_b*_a*_dOY*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:OY_SY_CM_HC @atom:*_b*_a*_dOY*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:OY_SY_OH_HO @atom:*_b*_a*_dOY*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:O~_C^_N^_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:O~_C^_N^_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O~_C^_N^_CY @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:O~_C^_N^_H~ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:O~_C~_C~_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O~_C~_C~_HC @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:O~_C~_C~_O~ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:O~_C~_NM_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O~_C~_N~_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:O~_C~_N~_CM @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:O~_C~_N~_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O~_C~_N~_CY @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:O~_C~_N~_H~ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:O~_C~_N~_OH @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:O~_C~_OH_HO__1 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:O~_C~_OH_HO__2 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:O~_C~_OS_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:O~_C~_OS_CT__1 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O~_C~_OS_CT__2 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O~_P~_OH_HO @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:O~_P~_OS_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:P~_OS_CT_HC @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:S=_C~_N~_CA @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:S=_C~_N~_CM @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:S=_C~_N~_CT @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:S=_C~_N~_H~ @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:S=_C~_OH_HO @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:S=_C~_OS_CT @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:SA_CP_CP_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:SA_CP_CS_CS @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:SA_CP_CS_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:SA_CP_CT_CT @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:SA_CP_CT_HC @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:SA_CP_CY_CY @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:SA_CP_CY_HC @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:SA_CR_NB_CU @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* - @dihedral:SA_CR_NB_CV @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* - @dihedral:SA_CR_NT_CA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:SA_CR_NT_H~ @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:SA_CR_N~_CA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:SA_CR_N~_H~__1 @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:SA_CR_N~_H~__2 @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:SA_CW_CU_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:SA_CW_CV_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:SA_CW_CW_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:SA_CW_N~_CA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:SA_CW_N~_H~ @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:SH_CW_CS_CS @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:SH_CW_CS_HA @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:SH_CW_NA_CW @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:SY_CM_CM_CT @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:SY_CM_CM_HC @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:Si_CT_CT_HC @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:Si_CT_CT_Si @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* - @dihedral:Si_OS_Si_CT @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:S~_CP_SA_CP @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:S~_CW_CS_CS @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:S~_CW_CS_HA @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:S~_CW_NA_CW @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* - } # (end of dihedrals by type) - - - # ---------- Improper Interactions: ---------- - # https://docs.lammps.org/dihedral_opls.html - # https://docs.lammps.org/improper_cvff.html - # https://docs.lammps.org/improper_harmonic.html - # Syntax: - # improper_coeff ImproperTypeName parameters - - - write_once("In Settings") { - improper_coeff @improper:CM_CT_CM_CT -4.0000 -1 2 # allenes improper - improper_coeff @improper:CM_CT_CM_HC -4.0000 -1 2 # allenes improper - improper_coeff @improper:CM_HC_CM_CT -4.0000 -1 2 # allenes improper - improper_coeff @improper:CM_HC_CM_HC -4.0000 -1 2 # allenes improper - improper_coeff @improper:O~_C~_X~_Y~ 10.5000 -1 2 # improper torsion - improper_coeff @improper:Z~_CA_X~_Y~ 2.5000 -1 2 # improper torsion 9/08 was 2.2 - improper_coeff @improper:Z~_CM_X~_Y~ 15.0000 -1 2 # improper torsion - improper_coeff @improper:Z~_N~_X~_Y~ 2.5000 -1 2 # improper torsion 9/08 was 2.0 - } # (end of improper_coeffs) - - write_once("Data Impropers By Type (opls_imp.py)") { - @improper:CM_CT_CM_CT @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* - @improper:CM_CT_CM_HC @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* - @improper:CM_HC_CM_CT @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* - @improper:CM_HC_CM_HC @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* - @improper:O~_C~_X~_Y~ @atom:*_b*_a*_d*_iO~* @atom:*_b*_a*_d*_iC~* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* - @improper:Z~_CA_X~_Y~ @atom:*_b*_a*_d*_iZ~* @atom:*_b*_a*_d*_iCA* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* - @improper:Z~_CM_X~_Y~ @atom:*_b*_a*_d*_iZ~* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* - @improper:Z~_N~_X~_Y~ @atom:*_b*_a*_d*_iZ~* @atom:*_b*_a*_d*_iN~* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* - } # (end of impropers by type) - - - # LAMMPS supports many different kinds of bonded and non-bonded - # interactions which can be selected at run time. Eventually - # we must inform LAMMPS which of them we will need. We specify - # this in the "In Init" section: - - write_once("In Init") { - units real - atom_style full - bond_style harmonic - angle_style harmonic - dihedral_style opls - improper_style cvff #("harmonic" also works but coeffs should be 2x larger) - # NOTE: in the original oplsaa.lt file the pair style was - # lj/cut/coul/long 11.0 11.0 - # but with an accompanying note stating that OPLSAA/M (2015) - # uses a different pair style, the one used here - # (as I trusted the original author) - pair_style lj/charmm/coul/long 9.0 11.0 - pair_modify mix geometric - special_bonds lj/coul 0.0 0.0 0.5 - kspace_style pppm 0.0001 - } #end of init parameters - -} diff --git a/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/oplsaa.lt b/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/oplsaa.lt deleted file mode 100644 index 2fb0f19..0000000 --- a/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/oplsaa.lt +++ /dev/null @@ -1,10381 +0,0 @@ -# This file was generated automatically using: -# oplsaa2lt.py --name OPLSAA --out oplsaa.lt --par ../oplsaa2023_original_format/Jorgensen_et_al-2023-The_Journal_of_Physical_Chemistry_B.sup-2.par --sb ../oplsaa2023_original_format/Jorgensen_et_al-2023-The_Journal_of_Physical_Chemistry_B.sup-3.sb - -# This file contains OPLSAA parameters and rules for creating angle, dihedral, -# and improper interactions according to OPLSAA conventions. -# (By default, this information in this file comes from this paper: -# https://pubs.acs.org/doi/suppl/10.1021/acs.jpcb.3c06602 -# However that might not be true if custom "oplsaa.par" and "oplsaa.sb" -# files were used when generating this file.) -# -# USAGE: You can create molecules using this force-field this way: -# -# import "oplsaa.lt" -# -# MyMolecule inherits OPLSAA { -# # atom-id mol-id atom-type charge X Y Z -# write('Data Atoms') { -# $atom:c1 $mol @atom:143 0.00 -0.6695 0.00000 0.000 -# $atom:h11 $mol @atom:144 0.00 -1.23422 -0.85446 0.000 -# : -# } -# } -# -# The atom charge in your molecule definition are ignored here and can be set -# to 0.0. (Charges will be assigned later according to the force field rules.) -# Responsibility for choosing the atom types (eg "@atom:143", "@atom:144") falls -# on the user. You must select the type of each atom in the molecule carefully -# by looking at the description in the "In Charges" section of this file -# (see below), and looking for a reasonable match. If your simulation is -# non-neutral, or moltemplate complains that you have missing bond, angle, or -# dihedral types, this means at least one of your atom types is incorrect. - - -OPLSAA { - - # Below we will use lammps "set" command to assign atom charges - # by atom type. https://docs.lammps.org/set.html - - # NOTE1: the commented blocks that you'll find are copied as found in the - # original FF-file, so they don't respect the format/syntax used here - # (I thought some of them could be useful anyway, so I kept them here) - - # NOTE2: I tried to maintain the same two-letter 'general' types as from - # the original FF file. However, some changes had to be made to comply - # to the inner functioning of moltemplate. Such changes were: - # - # C: --> C° - # C$ --> C^ - # N$ --> N^ - # O$ --> O^ - # C# --> C| - # N* --> N§ - # C(O) --> C⟮ - - # NOTE3: The original FF file had types for different water models, - # but it was missing the relevant bonded interactions; therefore, I - # skipped the water types from the original FF, and hardcoded some simple - # water models, with the relevant bonded parameters - - # NOTE4: Water TIP*/SPC* models parameters are taken from LAMMPS doc, - # the user is invited to read the proper sections in the LAMMPS user manual - # to properly understand how to setup a simulation with the desided model. - # As for OPC, it seems it could be implemented in LAMMPS similarly to the - # TIP4P model (where OM distance should be 0.1594 angstrom). - - - write_once("In Charges") { - set type @atom:1 charge 0.000 # H - H~ | Types 1-18, 35, 53 give generic L-J - set type @atom:2 charge 0.000 # He - He | parameters for QM/MM calculations. - set type @atom:3 charge 0.000 # Li - Li | LJ params for H on heteroatom are set - set type @atom:4 charge 0.000 # Be - Be | to zero by BOSS. - set type @atom:5 charge 0.000 # B - B~ | - set type @atom:6 charge 0.000 # C - C~ | - set type @atom:7 charge 0.000 # N - N~ | - set type @atom:8 charge 0.000 # O - O~ | - set type @atom:9 charge 0.000 # F - F~ | - set type @atom:10 charge 0.000 # Ne - Ne | - set type @atom:11 charge 0.000 # Na - Na | - set type @atom:12 charge 0.000 # Mg - Mg | - set type @atom:13 charge 0.000 # Al - Al | - set type @atom:14 charge 0.000 # Si - Si | - set type @atom:15 charge 0.000 # P - P~ | - set type @atom:16 charge 0.000 # S - S~ | - set type @atom:17 charge 0.000 # Cl - Cl | - set type @atom:18 charge 0.000 # Ar - Ar | - set type @atom:20 charge 0.000 # Ne - Ne | 2-A probe - set type @atom:35 charge 0.000 # Br - Br | - set type @atom:53 charge 0.000 # I - I~ | - # - # This file contains the non-bonded and torsional parameters that have been - # published for the OPLS-AA force field and other unpublished parameters. - # W. L. Jorgensen, D. S. Maxwell, and J. Tirado-Rives, - # J. Am. Chem. Soc. 118, 11225-11236 (1996). - # - # New Alkane Parameters - OPLS/2020 - also see 711-716 - # Ghahremanpour, M.; Tirado-Rives, J.; Jorgensen, W. L. - # J. Phys. Chem. B 2022, 126, 5896-5907. - set type @atom:54 charge -0.180 # C - CT | n-CH3 all-atom C: alkanes - set type @atom:55 charge -0.180 # C - CT | iso-CH3 all-atom C: alkanes - set type @atom:56 charge -0.180 # C - CT | neo-CH3 all-atom C: alkanes - set type @atom:57 charge -0.120 # C - CT | CH2 all-atom C: alkanes - set type @atom:58 charge -0.060 # C - CT | CH all-atom C: alkanes - set type @atom:59 charge 0.00 # C - CT | C all-atom C: alkanes - set type @atom:60 charge 0.060 # H - HC | H all-atom H: alkanes - set type @atom:61 charge -0.065 # C - CT | all-atom C: CH3, toluene - set type @atom:62 charge -0.005 # C - CT | all-atom C: CH2, ethyl benzene - set type @atom:63 charge 0.055 # C - CT | all-atom C: CH, i-propyl benzene - set type @atom:64 charge 0.115 # C - CT | all-atom C: C, t-butyl benzene - # Types 66-134 include UA parameters for - # stored solvent models for BOSS and - # should not be removed. - set type @atom:66 charge 0.0 # C - C4 | CH4 66-77: JACS,106,6638 (1984) - set type @atom:67 charge 0.0 # C - C3 | CH3 (C1) ETHANE - set type @atom:68 charge 0.0 # C - C3 | CH3 (C2) N-ALKANES - set type @atom:69 charge 0.0 # C - C3 | CH3 (C3) ISOBUTANE - set type @atom:70 charge 0.0 # C - C3 | CH3 (C4) NEOPENTANE - set type @atom:71 charge 0.0 # C - C2 | CH2 (SP3) ALKANES - set type @atom:72 charge 0.0 # C - C9 | CH2 (SP2) 1-ALKENES - set type @atom:73 charge 0.0 # C - CH | CH (SP3) ISOBUTANE - set type @atom:74 charge 0.0 # C - C8 | CH (SP2) 2-ALKENES - set type @atom:75 charge 0.0 # C - CD | CH (AROM) BENZENOID united atom - set type @atom:76 charge 0.0 # C - CT | C (SP3) NEOPENTANE - set type @atom:77 charge 0.0 # C - C7 | C (SP2) ISOBUTENE - set type @atom:78 charge -0.700 # O - OH | O ALCOHOLS JPC,90,1276 (1986) - set type @atom:79 charge 0.435 # H - HO | H(O) ALCOHOLS " - set type @atom:80 charge 0.265 # C - C3 | CH3 IN METHANOL " - set type @atom:81 charge 0.265 # C - C2 | CH2 IN ETHANOL " - set type @atom:82 charge -0.470 # S - SH | S IN H2S JPC,90,6379 (1986) - set type @atom:83 charge -0.450 # S - SH | S IN RSH " - set type @atom:84 charge -0.470 # S - S~ | S IN RSR " - set type @atom:85 charge -0.300 # S - S~ | S IN RSSR " - set type @atom:86 charge 0.235 # H - HS | H IN H2S " - set type @atom:87 charge 0.270 # H - HS | H(S) IN RSH " - set type @atom:88 charge 0.180 # C - C3 | CH3 IN CH3SH " - set type @atom:89 charge 0.180 # C - C2 | CH2 IN CH3CH2SH " - set type @atom:90 charge 0.235 # C - C3 | CH3 IN CH3SR " - set type @atom:91 charge 0.235 # C - C2 | CH2 IN RCH2SR " - set type @atom:92 charge 0.300 # C - C3 | CH3 IN CH3SSR " - set type @atom:93 charge 0.300 # C - C2 | CH2 IN RCH2SSR " - set type @atom:94 charge -0.430 # N - NZ | N IN CH3CN Mol.Phys.,63,547 (1988) - set type @atom:95 charge 0.280 # C - CZ | C IN CH3CN " - set type @atom:96 charge 0.150 # C - C3 | CH3 IN CH3CN united atom " - set type @atom:100 charge 0.0 # DM - DM | DUMMY ATOM - set type @atom:101 charge 0.000 # He - He | Helium - " " - set type @atom:102 charge 0.0 # Ne - Ne | Neon - Hirschfelder (Wiley,1954) - set type @atom:103 charge 0.000 # Ar - Ar | Ar - Verlet & Weis, - set type @atom:104 charge 0.000 # Kr - Kr | Kr - Mol.Phys.,24,1013 (1972) - set type @atom:105 charge 0.000 # Xe - Xe | Xe - " - set type @atom:106 charge 0.265 # C - CH | CH (SP3) ISOPROPANOL - set type @atom:107 charge 0.265 # C - CT | C (SP3) T-BUTANOL - set type @atom:108 charge -0.50 # O - OS | ETHER O JCC,11,958 (1990) UA - set type @atom:109 charge 0.25 # C - C3 | ETHER CH3 (-O) " - set type @atom:110 charge 0.25 # C - C2 | ETHER CH2 (-O) " - set type @atom:118 charge 0.500 # C - C2 | CH2 Methylenechloride C-Cl=1.772 - set type @atom:119 charge -0.250 # Cl - Cl | Cl Methylenechloride ClCCl = 111.8 - set type @atom:120 charge 0.420 # C - CH | CH Chloroform JPC,94,1683 (1990) - set type @atom:121 charge -0.140 # Cl - Cl | Cl Chloroform C-Cl=1.758 ClCCl = 111.3 - set type @atom:122 charge 0.248 # C - CT | C CCl4 - set type @atom:123 charge -0.062 # Cl - Cl | Cl CCl4 - set type @atom:124 charge 0.139 # S - SZ | DMSO UA unpublished - set type @atom:125 charge -0.459 # O - OY | DMSO - set type @atom:126 charge 0.160 # C - C3 | DMSO - set type @atom:127 charge -1.020 # N - NT | Ammonia - OPLS-AA - set type @atom:128 charge 0.340 # H - H~ | Ammonia - set type @atom:129 charge -0.500 # O - O~ | O in DMF - united atom - set type @atom:130 charge -0.570 # N - N~ | N in DMF - united atom - set type @atom:131 charge 0.500 # C - C~ | C in C=O for UA formamide, DMF. - set type @atom:132 charge 0.285 # C - C3 | CH3 in HCON(CH3)2 DMF - # ALL-ATOM PARAMETERS below here - # 135 - 140 are old OPLS-AA alkane parameters - set type @atom:135 charge -0.18 # C - CT | CH3 all-atom C: alkanes - set type @atom:136 charge -0.12 # C - CT | CH2 all-atom C: alkanes - set type @atom:137 charge -0.06 # C - CT | CH all-atom C: alkanes - set type @atom:138 charge -0.24 # C - CT | CH4 all-atom C: methane mod 1/2020 - set type @atom:139 charge 0.00 # C - CT | C all-atom C: alkanes - set type @atom:140 charge 0.06 # H - HC | H all-atom H: alkanes - set type @atom:141 charge 0.000 # C - CM | alkene C (R2-C=) all atom - set type @atom:142 charge -0.115 # C - CM | alkene C (RH-C=) all atom - set type @atom:143 charge -0.230 # C - CM | alkene C (H2-C=) all atom - set type @atom:144 charge 0.115 # H - HC | alkene H (H-C=) all atom - # 145 06 CA -0.115 3.550 0.070 Benzene C - 12 site JACS,112,4768-90 - set type @atom:145 charge -0.115 # C - CA | Benzene C - 12 site OPLS/2020 - set type @atom:146 charge 0.115 # H - HA | Benzene H - 12 site " - set type @atom:147 charge 0.000 # C - CB | Naphthalene fusion C (C9) - set type @atom:148 charge -0.065 # C - CT | all-atom C: CH3, toluene - set type @atom:149 charge -0.005 # C - CT | all-atom C: CH2, ethyl benzene - set type @atom:150 charge -0.115 # C - C= | diene =CH-CH=; see 178 also - set type @atom:151 charge -0.200 # Cl - Cl | Cl in alkyl chlorides JPCB 16264 (2004) - set type @atom:152 charge -0.006 # C - CT | RCH2Cl " " - set type @atom:153 charge 0.103 # H - HC | H in RCH2Cl - set type @atom:154 charge -0.683 # O - OH | all-atom O: mono alcohols - set type @atom:155 charge 0.418 # H - HO | all-atom H(O): mono alcohols - set type @atom:156 charge 0.040 # H - HC | all-atom H(C): methanol - set type @atom:157 charge 0.145 # C - CT | all-atom C: CH3 & CH2, prim. alcohols - set type @atom:158 charge 0.205 # C - CT | all-atom C: CH, sec. alcohols - set type @atom:159 charge 0.232 # C - CT | all-atom C: C, tert. alcohols OPLS/2020 - set type @atom:160 charge -0.650 # O - OH | all-atom O: mono tert. alcohols OPLS/2020 - set type @atom:165 charge 0.000 # C - CA | Cipso in styrene - set type @atom:166 charge 0.100 # C - CA | C(OH) phenol Use with all - set type @atom:167 charge -0.530 # O - OH | O phenol atom C, H - set type @atom:168 charge 0.430 # H - HO | H phenol 145 & 146 - set type @atom:169 charge -0.700 # O - OH | O: diols - set type @atom:170 charge 0.435 # H - HO | H(O): diols - set type @atom:171 charge -0.730 # O - OH | O: triols - set type @atom:172 charge 0.465 # H - HO | H(O): triols - set type @atom:173 charge 0.145 # C - CT | C(H2OH): diols, triols - set type @atom:174 charge 0.205 # C - CT | C(HROH): " - set type @atom:175 charge 0.265 # C - CT | C(R2OH): " - set type @atom:176 charge 0.060 # H - HC | H(CXOH): " OPLS/2020 - set type @atom:177 charge -0.170 # O - OS | diphenyl ether OPLS/2020 - set type @atom:178 charge 0.000 # C - C= | diene =CR-RC=; see 150 also - set type @atom:179 charge -0.285 # O - OS | O: anisole OPLS/2020 - set type @atom:180 charge -0.400 # O - OS | O: dialkyl ether OPLS/2020 - set type @atom:181 charge 0.110 # C - CT | C(H3OR): methyl ether - set type @atom:182 charge 0.140 # C - CT | C(H2OR): ethyl ether - set type @atom:183 charge 0.170 # C - CT | C(HOR): i-Pr ether - set type @atom:184 charge 0.200 # C - CT | C(OR): t-Bu ether - set type @atom:185 charge 0.030 # H - HC | H(COR): alpha H ether OPLS/2020 see 794 - set type @atom:186 charge -0.330 # O - OS | O: acetal/hemiacetal ether O OPLS/2020 - set type @atom:187 charge -0.700 # O - OH | O(H): hemiacetal - set type @atom:188 charge 0.435 # H - HO | H(O): hemiacetal - set type @atom:189 charge 0.060 # C - CO | C(H2O2): acetal OCH2O - set type @atom:190 charge 0.100 # H - HC | H(CHO2): acetal OCH2O - set type @atom:191 charge 0.195 # C - CO | C(H2O2): hemiacetal OCH2OH - set type @atom:192 charge 0.100 # H - HC | H(CHO2): hemiacetal OCH2OH - set type @atom:193 charge 0.160 # C - CO | C(HCO2): acetal OCHRO - set type @atom:194 charge 0.100 # H - HC | H(CHO2): acetal OCHRO - set type @atom:195 charge 0.295 # C - CO | C(HCO2): hemiacetal OCHROH - set type @atom:196 charge 0.100 # H - HC | H(C2O2): hemiacetal OCHROH - set type @atom:197 charge 0.260 # C - CO | C(C2O2): acetal OCRRO - set type @atom:198 charge 0.395 # C - CO | C(C2O2): hemiacetal OCRROH - set type @atom:199 charge 0.085 # C - CA | C(OMe) anisole OPLS/2020 - set type @atom:200 charge -0.335 # S - SH | all-atom S: OPLS-AA/L (JPC B 2001, 105, 6474) - set type @atom:201 charge -0.470 # S - SH | S IN H2S JPC,90,6379 (1986) - set type @atom:202 charge -0.335 # S - S~ | all-atom S: sulfides OPLS-AA/L - set type @atom:203 charge -0.2175 # S - S~ | all-atom S: disulfides OPLS-AA/L - set type @atom:204 charge 0.155 # H - HS | all-atom H(S): thiols (mod 11/99) - set type @atom:205 charge 0.235 # H - HS | H IN H2S JPC,90,6379 (1986) - set type @atom:206 charge 0.060 # C - CT | all-atom C: CH2, thiols - set type @atom:207 charge 0.120 # C - CT | all-atom C: CH, thiols - set type @atom:208 charge 0.180 # C - CT | all-atom C: C, thiols - set type @atom:209 charge -0.0125 # C - CT | all-atom C: CH3, sulfides OPLS-AA/L - set type @atom:210 charge 0.0475 # C - CT | all-atom C: CH2, sulfides OPLS-AA/L - set type @atom:211 charge 0.1175 # C - CT | all-atom C: CH, sulfides OPLS-AA/L - set type @atom:212 charge 0.1675 # C - CT | all-atom C: C, sulfides OPLS-AA/L - set type @atom:213 charge 0.0375 # C - CT | all-atom C: CH3, disulfides - set type @atom:214 charge 0.0975 # C - CT | all-atom C: CH2, disulfides - set type @atom:215 charge 0.1575 # C - CT | all-atom C: CH, disulfides - set type @atom:216 charge 0.2175 # C - CT | all-atom C: C, disulfides - set type @atom:217 charge 0.000 # C - CT | all-atom C: CH3, methanethiol - set type @atom:218 charge 0.200 # C - CT | C in CH2OH - benzyl alcohols - set type @atom:219 charge 0.260 # C - CT | C in CHROH - benzyl alcohols - set type @atom:220 charge 0.320 # C - CT | C in CR2OH - benzyl alcohols - set type @atom:221 charge -0.055 # C - CA | C(CH2OH) - benzyl alcohols, nitriles - set type @atom:222 charge -0.320 # S - S~ | S in thioanisoles OPLS-AA/L - set type @atom:223 charge 0.080 # C - CT | C in RCH2NH2 and Gly CA (See 900 for amines) - set type @atom:224 charge 0.140 # C - CT | C in R2CHNH2 and Ala CA - set type @atom:225 charge 0.200 # C - CT | C in R3CNH2 and Aib CA - set type @atom:226 charge -0.120 # Cl - Cl | chloroalkene Cl (ClH-C=) - see also 398 - set type @atom:227 charge 0.005 # C - CM | chloroalkene C (ClH-C=) - set type @atom:228 charge 0.1025 # C - CA | C(SMe) thioanisole - set type @atom:229 charge 0.140 # C - CT | C on N: secondary N-CHR2 amide - set type @atom:230 charge 0.200 # C - CT | C on N: secondary N-CR3 amide - set type @atom:231 charge 0.700 # C - C~ | C: C=O in benzophenone - set type @atom:232 charge 0.565 # C - C~ | C: C=O in benzaldehyde - set type @atom:233 charge 0.585 # C - C~ | C: C=O in acetophenone - set type @atom:234 charge 0.615 # C - C~ | C: C=O in benzamide - set type @atom:235 charge 0.500 # C - C~ | C: C=O in amide. Acyl R in amides - set type @atom:236 charge -0.500 # O - O~ | O: C=O in amide. is neutral - use - set type @atom:237 charge -0.760 # N - N~ | N: primary amide. alkane parameters. - set type @atom:238 charge -0.500 # N - N~ | N: secondary amide 279 for formyl H. - set type @atom:239 charge -0.140 # N - N~ | N: tertiary amide NEW TERT AMIDE PARAMETERS: - set type @atom:240 charge 0.380 # H - H~ | H on N: primary amide see 1035-1045 - set type @atom:241 charge 0.300 # H - H~ | H on N: secondary amide - set type @atom:242 charge 0.020 # C - CT | C on N: secondary N-Me amide - set type @atom:243 charge -0.110 # C - CT | C on N: tertiary N-Me amide - set type @atom:244 charge 0.080 # C - CT | C on N: secondary N-CH2R amide - set type @atom:245 charge -0.050 # C - CT | C on N: tertiary N-CH2R amide (Pro Cdelta) - set type @atom:246 charge 0.010 # C - CT | C on N: tertiary N-CHR2 amide (Pro Calpha) - set type @atom:247 charge 0.142 # C - C~ | C in O=C(NH2)2 Urea - set type @atom:248 charge -0.390 # O - O~ | O in O=C(NH2)2 Urea Isr. J. Chem - set type @atom:249 charge -0.542 # N - N~ | N in O=C(NH2)2 Urea 33, 323 (93) - set type @atom:250 charge 0.333 # H - H~ | H in O=C(NH2)2 Urea - set type @atom:251 charge -0.490 # N - N~ | N in imide - set type @atom:252 charge 0.420 # C - C~ | C(=O) in imide - set type @atom:253 charge -0.420 # O - O~ | O in imide - set type @atom:254 charge 0.370 # H - H~ | H(N) in imide - set type @atom:255 charge 0.060 # H - HC | H(C) in formimide - set type @atom:256 charge -0.120 # C - CT | C in CH3 imide - set type @atom:257 charge -0.060 # C - CT | C in RCH2 imide - set type @atom:258 charge 0.000 # C - CT | C in R2CH imide - set type @atom:259 charge 0.060 # C - CT | C in R3C imide - set type @atom:260 charge 0.035 # C - CA | C(CN) benzonitrile cyano - set type @atom:261 charge 0.395 # C - CZ | C(N) benzonitrile - set type @atom:262 charge -0.430 # N - NZ | N benzonitrile - set type @atom:263 charge 0.180 # C - CA | C(Cl) chlorobenzene - set type @atom:264 charge -0.180 # Cl - Cl | Cl chlorobenzene - set type @atom:265 charge -0.385 # N - N~ | N: N-phenylacetamide - set type @atom:266 charge 0.085 # C - CA | ipso C in N-phenylacetamide - set type @atom:267 charge 0.520 # C - C~ | Co in CCOOH carboxylic acid - set type @atom:268 charge -0.530 # O - OH | Oh in CCOOH R in RCOOH is - set type @atom:269 charge -0.440 # O - O~ | Oc in CCOOH neutral; use 135-140 - set type @atom:270 charge 0.450 # H - HO | H in CCOOH - set type @atom:271 charge 0.700 # C - C~ | C in COO- carboxylate - set type @atom:272 charge -0.800 # O - O2 | O: O in COO- carboxylate - set type @atom:273 charge -0.280 # C - CT | C: CH3, carboxylate ion - set type @atom:274 charge -0.220 # C - CT | C: CH2, carboxylate ion - set type @atom:275 charge -0.160 # C - CT | C: CH, carboxylate ion - set type @atom:276 charge -0.100 # C - CT | C: C, carboxylate ion - set type @atom:277 charge 0.450 # C - C~ | AA C: aldehyde & acyl halide - for C-alpha use - set type @atom:278 charge -0.450 # O - O~ | AA O: aldehyde & acyl halide - 135-139 - set type @atom:279 charge 0.000 # H - HC | AA H-alpha in aldehyde & formamide - set type @atom:280 charge 0.470 # C - C~ | AA C: ketone - for C-alpha use - set type @atom:281 charge -0.470 # O - O~ | AA O: ketone - 135-139 - set type @atom:282 charge 0.060 # H - HC | AA H on C-alpha in ketone & aldehyde & acyl halide - set type @atom:283 charge 0.040 # C - CT | AA C-alpha on C-terminal ALA - set type @atom:284 charge -0.020 # C - CT | AA C-alpha on C-terminal GLY - set type @atom:285 charge -0.090 # C - CT | AA C-alpha on C-terminal PRO - set type @atom:286 charge -0.40 # N - N3 | N (NH4+) JPC,90,2174 (1986) N3 sigma and eps changed 5/ - set type @atom:287 charge -0.30 # N - N3 | N (RNH3+) " - set type @atom:288 charge 0.00 # N - N3 | N (R4N+) " Ammonium Ions - set type @atom:289 charge 0.35 # H - H3 | H (NH4+) " see also 940-945, - set type @atom:290 charge 0.33 # H - H3 | H (RNH3+) " 1120-1130, 309-310 - set type @atom:291 charge 0.130 # C - CT | C in CH3NH3+ - set type @atom:292 charge 0.190 # C - CT | C in RCH2NH3+ & CA in N-term Gly - set type @atom:293 charge 0.250 # C - CT | C in R2CHNH3+ & CA in N-term Ala, etc. - set type @atom:294 charge 0.310 # C - CT | C in R3CNH3+ - set type @atom:295 charge 0.230 # C - CT | AA:C-alpha in N-term PRO - set type @atom:296 charge 0.170 # C - CT | AA:C-delta in N-term PRO - set type @atom:297 charge 0.110 # C - CT | CT in CH3NH2+R - set type @atom:298 charge 0.090 # C - CT | AA C-alpha in Gly zwitterion - set type @atom:299 charge 0.150 # C - CT | AA C-alpha in Ala zwitterion - set type @atom:300 charge -0.800 # N - N2 | N: guanidinium NH2 - set type @atom:301 charge 0.460 # H - H3 | H: guanidinium NH2 - set type @atom:302 charge 0.640 # C - CA | C: guanidinium C+ - set type @atom:303 charge -0.700 # N - N2 | N: guanidinium NHR - set type @atom:304 charge 0.440 # H - H3 | H: guanidinium NHR - set type @atom:305 charge 0.200 # C - CT | C: CH3, methylguanidinium - set type @atom:306 charge -0.110 # C - CT | C: CH3, ethylguanidinium - set type @atom:307 charge 0.190 # C - CT | C: CH2(D), ARG, ethylguanidinium - set type @atom:308 charge -0.050 # C - CT | C: CH2(G), ARG - set type @atom:309 charge -0.20 # N - N3 | N (R2NH2+) - set type @atom:310 charge 0.31 # H - H3 | H (R2NH2+) - set type @atom:311 charge -0.46 # N - NC | DAP N1 Diamino- - set type @atom:312 charge 0.36 # C - CA | DAP C2 pyridine - set type @atom:313 charge -0.85 # N - N2 | DAP N-amine - set type @atom:314 charge 0.37 # H - H~ | DAP H-amine - set type @atom:315 charge -0.15 # C - CA | DAP C3 - set type @atom:316 charge 0.10 # H - HA | DAP H3 - set type @atom:317 charge -0.04 # C - CA | DAP C4 - set type @atom:318 charge 0.10 # H - HA | DAP H4 - set type @atom:319 charge -0.60 # N - NA | Uracil N1 -use 938 for nucleoside - set type @atom:320 charge 0.50 # C - C~ | Uracil C2 - set type @atom:321 charge -0.51 # N - NA | Uracil N3 - set type @atom:322 charge 0.45 # C - C~ | Uracil C4 - set type @atom:323 charge -0.07 # C - CM | Uracil C5 - set type @atom:324 charge 0.08 # C - CM | Uracil C6 - set type @atom:325 charge 0.41 # H - H~ | Uracil H-N1 - set type @atom:326 charge -0.40 # O - O~ | Uracil O-C2 - set type @atom:327 charge 0.36 # H - H~ | Uracil H-N3 - set type @atom:328 charge -0.42 # O - O~ | Uracil O-C4 - set type @atom:329 charge 0.10 # H - HC | Uracil H-C5 - set type @atom:330 charge 0.10 # H - HC | Uracil H-C6 Thymine - set type @atom:331 charge -0.14 # C - CT | Thymine C-C5 - set type @atom:332 charge 0.08 # H - HC | Thymine H-CC5 - set type @atom:333 charge -0.56 # N - NA | Cytosine N1 -use 937 for nucleoside - set type @atom:334 charge 0.55 # C - C~ | Cytosine C2 - set type @atom:335 charge -0.54 # N - NC | Cytosine N3 - set type @atom:336 charge 0.46 # C - CA | Cytosine C4 Nucleotide base - set type @atom:337 charge -0.06 # C - CM | Cytosine C5 parameters: - set type @atom:338 charge 0.10 # C - CM | Cytosine C6 JACS,113,2810(1991) - set type @atom:339 charge 0.38 # H - H~ | Cytosine H-N1 - set type @atom:340 charge -0.48 # O - O~ | Cytosine O-C2 - set type @atom:341 charge -0.79 # N - N2 | Cytosine N-C4 - set type @atom:342 charge 0.385 # H - H~ | Cytosine H-NC4/N3 - set type @atom:343 charge 0.355 # H - H~ | Cytosine H-NC4/C5 - set type @atom:344 charge 0.10 # H - HC | Cytosine H-C5 - set type @atom:345 charge 0.10 # H - HA | Cytosine H-C6 - set type @atom:346 charge -0.53 # N - NC | Adenine N1 - set type @atom:347 charge 0.22 # C - CQ | Adenine C2 - set type @atom:348 charge -0.55 # N - NC | Adenine N3 - set type @atom:349 charge 0.38 # C - CB | Adenine C4 - set type @atom:350 charge 0.15 # C - CB | Adenine C5 - set type @atom:351 charge 0.44 # C - CA | Adenine C6 - set type @atom:352 charge -0.49 # N - NB | Adenine N7 Guanine - set type @atom:353 charge 0.20 # C - CR | Adenine C8 Guanine - set type @atom:354 charge -0.50 # N - NA | Adenine N9 Guanine -use 936 for - set type @atom:355 charge 0.20 # H - HA | Adenine H-C2 nucleoside - set type @atom:356 charge -0.81 # N - N2 | Adenine N-C6 - set type @atom:357 charge 0.385 # H - H~ | Adenine H-NC6/N1 - set type @atom:358 charge 0.355 # H - H~ | Adenine H-NC6/C5 - set type @atom:359 charge 0.20 # H - HA | Adenine H-C8 Guanine - set type @atom:360 charge 0.35 # H - H~ | Adenine H-N9 Guanine - set type @atom:361 charge -0.56 # N - NA | Guanine N1 - set type @atom:362 charge 0.46 # C - CA | Guanine C2 - set type @atom:363 charge -0.51 # N - NC | Guanine N3 - set type @atom:364 charge 0.34 # C - CB | Guanine C4 - set type @atom:365 charge 0.12 # C - CB | Guanine C5 - set type @atom:366 charge 0.52 # C - C~ | Guanine C6 - set type @atom:367 charge 0.38 # H - H~ | Guanine H-N1 - set type @atom:368 charge -0.80 # N - N2 | Guanine N-C2 - set type @atom:369 charge 0.40 # H - H~ | Guanine H-NC2 - set type @atom:370 charge -0.51 # O - O~ | Guanine O-C6 - set type @atom:371 charge -0.01 # C - CT | 9-Me A or G C-N9 - set type @atom:372 charge 0.12 # H - HC | 9-Me A or G H-CN9 - set type @atom:373 charge -0.01 # C - CT | 1-Me U or T C-N1 - set type @atom:374 charge 0.14 # H - HC | 1-Me U or T H-CN1 - set type @atom:375 charge -0.01 # C - CT | 1-Me Cytosine C-N1 - set type @atom:376 charge 0.13 # H - HC | 1-Me Cytosine H-CN1 - set type @atom:377 charge -0.64 # N - NA | CytH+ N1 Use AT = N* for nucleoside. - set type @atom:378 charge 0.65 # C - C~ | CytH+ C2 - set type @atom:379 charge -0.74 # N - NA | CytH+ N3 Protonated cytosine. - set type @atom:380 charge 0.66 # C - CA | CytH+ C4 - set type @atom:381 charge -0.06 # C - CM | CytH+ C5 - set type @atom:382 charge 0.10 # C - CM | CytH+ C6 - set type @atom:383 charge 0.49 # H - H~ | CytH+ H-N1 - set type @atom:384 charge -0.30 # O - O~ | CytH+ O-C2 - set type @atom:385 charge 0.48 # H - H~ | CytH+ H-N3 - set type @atom:386 charge -0.81 # N - N2 | CytH+ N-C4 - set type @atom:387 charge 0.46 # H - H~ | CytH+ H-NC4/N3 - set type @atom:388 charge 0.43 # H - H~ | CytH+ H-NC4/C5 - set type @atom:389 charge 0.14 # H - HA | CytH+ H-C5 - set type @atom:390 charge 0.14 # H - HA | CytH+ H-C6 - set type @atom:391 charge 0.01 # C - CT | 1-Me CytH+ C-N1 - set type @atom:392 charge 0.16 # H - HC | 1-Me CytH+ H-CN1 - set type @atom:393 charge 0.780 # P - P~ | P dimethylphosphate anion - set type @atom:394 charge -0.660 # O - O2 | O(=) " OPLS UA - set type @atom:395 charge -0.430 # O - OS | O " see 440 - set type @atom:396 charge 0.020 # C - CT | C in CH3 " for AA - set type @atom:397 charge 0.18 # C - CM | F3C-C5 thymine; trifluorothymine - set type @atom:398 charge -0.060 # Cl - Cl | chloroalkene Cl (Cl2-C=) - tentative - set type @atom:399 charge 0.120 # C - CM | chloroalkene C (Cl2-C=) - tentaive - # - set type @atom:400 charge -1.0 # F - F~ | F- - set type @atom:401 charge -1.0 # Cl - Cl | Cl- - set type @atom:402 charge -1.0 # Br - Br | Br- - set type @atom:403 charge -1.0 # I - I~ | I- 400-410 new OPLS: - set type @atom:405 charge 1.0 # N - N3 | NH4+ K Jensen - set type @atom:406 charge 1.0 # Li - Li | Li+ JCTC 2, 1499 (2006) - set type @atom:407 charge 1.0 # Na - Na | Na+ - set type @atom:408 charge 1.0 # K - K~ | K+ - set type @atom:409 charge 1.0 # Rb - Rb | Rb+ - set type @atom:410 charge 1.0 # Cs - Cs | Cs+ - # Old ion parameters: - # 400 09 F -1.0 2.73295 0.72000 F- JACS 106, 903 (1984) - # 401 17 Cl -1.0 4.41724 0.11779 Cl- JACS 106, 903 (1984) - # 402 35 Br -1.0 4.62376 0.09000 Br- JACS 107, 7793(1985) - # 403 53 I -1.0 5.40000 0.07000 I- JACS 120, 5104(1998) - # 404 03 Li 1.0 1.25992 6.25000 Li+ JACS 106, 903 (1984) - # 405 11 Na 1.0 1.89744 1.60714 Na+ JACS 106, 903 (1984) - # 406 03 Li 1.00 2.126452 0.018279 Li+ - # 407 11 Na 1.00 3.330445 0.002772 Na+ Aqvist's cation - # 408 19 K 1.00 4.934628 0.000328 K+ parameters: - # 409 37 Rb 1.00 5.621773 0.000171 Rb+ JPC,94, 8021 (90) - # 410 55 Cs 1.00 6.715999 0.000081 Cs+ - set type @atom:411 charge 2.00 # Mg - Mg | Mg++ - set type @atom:412 charge 2.00 # Ca - Ca | Ca++ - set type @atom:413 charge 2.00 # Sr - Sr | Sr++ - set type @atom:414 charge 2.00 # Ba - Ba | Ba++ - # - set type @atom:415 charge -0.40 # C - C3 | C in CH3S- thiolate - set type @atom:416 charge 0.10 # H - HC | H in CH3S- - set type @atom:417 charge -0.90 # S - SH | S in CH3S- - set type @atom:418 charge -0.20 # C - C3 | C in CH3O- alkoxide - set type @atom:419 charge 0.06 # H - HC | H in CH3O- - set type @atom:420 charge -0.98 # O - OH | O in CH3O- - set type @atom:421 charge -1.07 # C - CT | C1 in CH2CN- RCN- - set type @atom:422 charge 0.19 # H - HC | H in CH2CN- - set type @atom:423 charge 0.51 # C - CZ | C2 in CH2CN- JACS 111, - set type @atom:424 charge -0.82 # N - NZ | N in CH2CN- 4190 (89) - set type @atom:425 charge -0.30 # C - C3 | C in CH3NH- - set type @atom:426 charge 0.07 # H - HC | HC in CH3NH- RNH- - set type @atom:427 charge -1.31 # N - NC | N in CH3NH- - set type @atom:428 charge 0.40 # H - H~ | HN in CH3NH- - set type @atom:429 charge -0.40 # C - C3 | C2 in CH3CH2- RCH2- - set type @atom:430 charge 0.08 # H - HC | H in CH3CH2- - set type @atom:431 charge 0.00 # C - CT | C1 in CH3CH2- - set type @atom:432 charge 0.07 # H - HC | H1 in CH3CH2- - set type @atom:433 charge -0.98 # He - LP | LP in CH3CH2- - set type @atom:434 charge -1.300 # O - OH | O in OH- Hyroxide O-H = 0.953 A - set type @atom:435 charge 0.300 # H - HO | H in OH- JACS 108, 2517 (86) - set type @atom:436 charge 2.500 # U - U~ | U in UO2+ J Mol Struct 366, 55 (96) - set type @atom:437 charge -0.250 # O - OU | O in UO2+ r(U-O) = 1.80 A - set type @atom:438 charge 0.27 # C - CT | C in dimetyl phosphate - set type @atom:439 charge -0.865 # O - OS | O-(POn)2 in GTP (JT-R 4/4/05) - set type @atom:440 charge 1.62 # P - P~ | P in Me2PO4- - set type @atom:441 charge -0.92 # O - O2 | O= in " - set type @atom:442 charge -0.60 # O - OS | O in " dimethyl - set type @atom:443 charge 0.30 # C - CT | C in " phosphate - set type @atom:444 charge -0.03 # H - HC | H in " 6-31+G* CHELPG - set type @atom:445 charge 1.92 # P - P~ | P in MeOPO3-- - set type @atom:446 charge -1.12 # O - O2 | O= in " - set type @atom:447 charge -0.70 # O - OS | O in " methyl phosphate - set type @atom:448 charge 0.44 # C - CT | C in " 6-31+G* CHELPG - set type @atom:449 charge -0.10 # H - HC | H in " - set type @atom:450 charge 1.62 # P - P~ | P in MePO3Me- - set type @atom:451 charge -0.97 # O - O2 | O= in " - set type @atom:452 charge -0.63 # O - OS | O in " methyl - set type @atom:453 charge 0.28 # C - CT | C(O) " methylphosphonate - set type @atom:454 charge -0.02 # H - HC | H(CO) " 6-31+G* CHELPG - set type @atom:455 charge -0.51 # C - CT | C(P) " - set type @atom:456 charge 0.08 # H - HC | H(CP) " - set type @atom:457 charge -0.14 # C - CA | Cipso benzyl methylphosphonate - set type @atom:458 charge 0.32 # C - CT | C(O) " " - set type @atom:459 charge 0.02 # H - HC | H(CO) " " - set type @atom:460 charge -0.04 # C - CA | Cipso methyl benzylphosphonate - set type @atom:461 charge -0.47 # C - CT | C(P) " " - set type @atom:462 charge 0.12 # H - HC | H(CP) " " - set type @atom:463 charge 0.14 # C - CA | Cipso C6H5OPO3(2-) use with 445-7 - set type @atom:464 charge 0.24 # C - CT | C6(R2) of barbiturate - set type @atom:465 charge 0.490 # C - C~ | AA C: esters - for R on C=O, use - set type @atom:466 charge -0.410 # O - O~ | AA =O: esters ketone params (see 280-282) - set type @atom:467 charge -0.330 # O - OS | AA -OR: ester - - set type @atom:468 charge 0.160 # C - CT | methoxy C in esters - see also 490-492 OPLS/2020 - set type @atom:469 charge 0.030 # H - HC | alkoxy H's in esters - set type @atom:470 charge 0.635 # C - C~ | Co in benzoic acid - set type @atom:471 charge 0.605 # C - C~ | Co in methyl benzoate, aryl ester - set type @atom:472 charge 0.135 # C - CA | Cipso phenyl ester - set type @atom:473 charge -0.215 # O - OS | AA -OR phenyl ester - set type @atom:474 charge 1.48 # S - SY | S in sulfonamide - set type @atom:475 charge -0.68 # O - OY | O in sulfonamide - set type @atom:476 charge -0.54 # C - CT | CH3 attached to S of sulfonamide - set type @atom:477 charge 0.18 # H - HC | H of Me attached to S of sulfonamide - set type @atom:478 charge -1.00 # N - N~ | N: primary amide of sulfonamide - set type @atom:479 charge 0.44 # H - H~ | H on N: primary sulfonamide - set type @atom:480 charge -0.80 # N - N~ | N secondary amide of sulfonamide - set type @atom:481 charge 0.41 # H - H~ | H on N: secondary sulfonamide - set type @atom:482 charge 0.18 # C - CT | alpha CH3-N of sulfonamide - set type @atom:483 charge 0.03 # H - HC | H of alpha CH3-N of sulfonamide - set type @atom:484 charge 0.39 # C - CT | alpha CH2-N of sulfonamide - set type @atom:485 charge -0.06 # H - HC | H of alpha CH2-N of sulfonamide - set type @atom:486 charge -0.18 # C - CT | beta CH3 of N-ethyl sulfonamide - set type @atom:487 charge 0.06 # H - HC | H of beta CH3 of N-ethyl sulfonamide - set type @atom:488 charge 0.00 # C - CA | benzene C attached to S of sulfonamide - set type @atom:489 charge 0.03 # C - CA | benzene C attached to S of alkyl aryl sulfoxide - set type @atom:490 charge 0.19 # C - CT | C(H2OS) ethyl ester - set type @atom:491 charge 0.22 # C - CT | C(HOS) i-pr ester - set type @atom:492 charge 0.25 # C - CT | C(OS) t-bu ester - set type @atom:493 charge 1.374 # S - SY | S in sulfone - set type @atom:494 charge -0.687 # O - OY | O in sulfone - set type @atom:495 charge 0.245 # S - SZ | alkyl aryl sulfoxide - all atom - set type @atom:496 charge 0.130 # S - SZ | sulfoxide - all atom - set type @atom:497 charge -0.420 # O - OY | sulfoxide - all atom - set type @atom:498 charge -0.035 # C - CT | CH3 all-atom C: sulfoxide - set type @atom:499 charge 0.025 # C - CT | CH2 all-atom C: sulfoxide - set type @atom:500 charge 0.075 # C - CS | CG in TRP - set type @atom:501 charge -0.055 # C - CB | CD C in TRP - set type @atom:502 charge 0.130 # C - CN | CE C in TRP - set type @atom:503 charge -0.570 # N - NA | NE in TRP - set type @atom:504 charge 0.420 # H - H~ | H on NE in TRP - set type @atom:505 charge -0.005 # C - CT | CB in HIS - set type @atom:506 charge 0.295 # C - CR | CE1 in HID, HIE - set type @atom:507 charge -0.015 # C - CV | CD2 in HID, CG in HIE - set type @atom:508 charge 0.015 # C - CW | CG in HID, CD2 in HIE - set type @atom:509 charge 0.385 # C - CR | CE1 in HIP - set type @atom:510 charge 0.215 # C - CX | CG, CD2 in HIP - set type @atom:511 charge -0.490 # N - NB | NE in HID, ND in HIE - set type @atom:512 charge -0.540 # N - NA | N in HIP - set type @atom:513 charge 0.460 # H - H~ | H on N in HIP - set type @atom:514 charge -0.115 # C - CW | CD1 in TRP - set type @atom:515 charge 0.055 # C - CT | all-atom C: CH, isopropyl benzene - set type @atom:516 charge 0.115 # C - CT | all-atom C: C, t-butyl benzene - set type @atom:517 charge -0.030 # C - CM | vinyl ether HCOR - set type @atom:518 charge 0.085 # C - CM | vinyl ether RCOR - set type @atom:519 charge 0.000 # C - C! | biphenyl C1 - set type @atom:520 charge -0.678 # N - NC | N in pyridine 6-31G* - set type @atom:521 charge 0.473 # C - CA | C1 in pyridine CHELPG - set type @atom:522 charge -0.447 # C - CA | C2 in pyridine charges - set type @atom:523 charge 0.227 # C - CA | C3 in pyridine for - set type @atom:524 charge 0.012 # H - HA | H1 in pyridine 520-656 - set type @atom:525 charge 0.155 # H - HA | H2 in pyridine - set type @atom:526 charge 0.065 # H - HA | H3 in pyridine - set type @atom:527 charge -0.468 # N - NC | N in pyrazine - set type @atom:528 charge 0.192 # C - CA | C in pyrazine - set type @atom:529 charge 0.042 # H - HA | H in pyrazine - set type @atom:530 charge -0.839 # N - NC | N in pyrimidine - set type @atom:531 charge 0.874 # C - CQ | C2 in pyrimidine - set type @atom:532 charge 0.653 # C - CA | C4 in pyrimidine - set type @atom:533 charge -0.689 # C - CA | C5 in pyrimidine - set type @atom:534 charge -0.032 # H - HA | H2 in pyrimidine - set type @atom:535 charge 0.011 # H - HA | H4 in pyrimidine - set type @atom:536 charge 0.197 # H - HA | H5 in pyrimidine - set type @atom:537 charge -0.331 # N - NC | N in pyridazine - set type @atom:538 charge 0.378 # C - CA | C3 in pyridazine - set type @atom:539 charge -0.160 # C - CA | C4 in pyridazine - set type @atom:540 charge -0.009 # H - HA | H3 in pyridazine - set type @atom:541 charge 0.122 # H - HA | H4 in pyridazine - set type @atom:542 charge -0.239 # N - NA | N in pyrrole - set type @atom:543 charge -0.163 # C - CW | C2 in pyrrole - set type @atom:544 charge -0.149 # C - CS | C3 in pyrrole - set type @atom:545 charge 0.317 # H - H~ | H1 in pyrrole - set type @atom:546 charge 0.155 # H - HA | H2 in pyrrole - set type @atom:547 charge 0.118 # H - HA | H3 in pyrrole - set type @atom:548 charge -0.059 # N - NA | N1 in pyrazole - set type @atom:549 charge -0.491 # N - NB | N2 in pyrazole - set type @atom:550 charge 0.246 # C - CU | C3 in pyrazole - set type @atom:551 charge -0.320 # C - CS | C4 in pyrazole - set type @atom:552 charge -0.034 # C - CW | C5 in pyrazole - set type @atom:553 charge 0.301 # H - H~ | H1 in pyrazole - set type @atom:554 charge 0.072 # H - HA | H3 in pyrazole - set type @atom:555 charge 0.150 # H - HA | H4 in pyrazole - set type @atom:556 charge 0.135 # H - HA | H5 in pyrazole - set type @atom:557 charge -0.257 # N - NA | N1 in imidazole - set type @atom:558 charge 0.275 # C - CR | C2 in imidazole - set type @atom:559 charge -0.563 # N - NB | N3 in imidazole - set type @atom:560 charge 0.185 # C - CV | C4 in imidazole - set type @atom:561 charge -0.286 # C - CW | C5 in imidazole - set type @atom:562 charge 0.306 # H - H~ | H1 in imidazole - set type @atom:563 charge 0.078 # H - HA | H2 in imidazole - set type @atom:564 charge 0.075 # H - HA | H4 in imidazole - set type @atom:565 charge 0.187 # H - HA | H5 in imidazole - set type @atom:566 charge -0.190 # O - OA | O in furan - set type @atom:567 charge -0.019 # C - CW | C2 in furan - set type @atom:568 charge -0.154 # C - CS | C3 in furan - set type @atom:569 charge 0.142 # H - HA | H2 in furan - set type @atom:570 charge 0.126 # H - HA | H3 in furan - set type @atom:571 charge -0.257 # O - OS | O in oxazole - set type @atom:572 charge 0.511 # C - CR | C2 in oxazole - set type @atom:573 charge -0.590 # N - NB | N in oxazole - set type @atom:574 charge 0.169 # C - CV | C4 in oxazole - set type @atom:575 charge -0.148 # C - CW | C5 in oxazole - set type @atom:576 charge 0.043 # H - HA | H2 in oxazole - set type @atom:577 charge 0.091 # H - HA | H4 in oxazole - set type @atom:578 charge 0.181 # H - HA | H5 in oxazole - set type @atom:579 charge -0.122 # O - OS | O in isoxazole - set type @atom:580 charge -0.413 # N - NB | N in isoxazole - set type @atom:581 charge 0.405 # C - CU | C3 in isoxazole - set type @atom:582 charge -0.455 # C - CS | C4 in isoxazole - set type @atom:583 charge 0.250 # C - CW | C5 in isoxazole - set type @atom:584 charge 0.053 # H - HA | H3 in isoxazole - set type @atom:585 charge 0.184 # H - HA | H4 in isoxazole - set type @atom:586 charge 0.098 # H - HA | H5 in isoxazole - set type @atom:587 charge -0.500 # N - NA | N1 in indole - set type @atom:588 charge 0.001 # C - CW | C2 in indole - set type @atom:589 charge -0.390 # C - CS | C3 in indole - set type @atom:590 charge -0.270 # C - CA | C4 in indole - set type @atom:591 charge -0.127 # C - CA | C5 in indole - set type @atom:592 charge -0.108 # C - CA | C6 in indole - set type @atom:593 charge -0.258 # C - CA | C7 in indole - set type @atom:594 charge 0.220 # C - CW | C8 in indole - set type @atom:595 charge 0.225 # C - CS | C9 in indole - set type @atom:596 charge 0.376 # H - H~ | H1 in indole - set type @atom:597 charge 0.147 # H - HA | H2 in indole - set type @atom:598 charge 0.172 # H - HA | H3 in indole - set type @atom:599 charge 0.155 # H - HA | H4 in indole - set type @atom:600 charge 0.107 # H - HA | H5 in indole - set type @atom:601 charge 0.110 # H - HA | H6 in indole - set type @atom:602 charge 0.140 # H - HA | H7 in indole - set type @atom:603 charge -0.694 # N - NC | N1 in quinoline - set type @atom:604 charge 0.425 # C - CA | C2 in quinoline - set type @atom:605 charge -0.359 # C - CA | C3 in quinoline - set type @atom:606 charge -0.008 # C - CA | C4 in quinoline - set type @atom:607 charge -0.197 # C - CA | C5 in quinoline - set type @atom:608 charge -0.112 # C - CA | C6 in quinoline - set type @atom:609 charge -0.070 # C - CA | C7 in quinoline - set type @atom:610 charge -0.307 # C - CA | C8 in quinoline - set type @atom:611 charge 0.563 # C - CA | C9 in quinoline - set type @atom:612 charge -0.051 # C - CA | C10 in quinoline - set type @atom:613 charge 0.028 # H - HA | H2 in quinoline - set type @atom:614 charge 0.146 # H - HA | H3 in quinoline - set type @atom:615 charge 0.119 # H - HA | H4 in quinoline - set type @atom:616 charge 0.133 # H - HA | H5 in quinoline - set type @atom:617 charge 0.113 # H - HA | H6 in quinoline - set type @atom:618 charge 0.114 # H - HA | H7 in quinoline - set type @atom:619 charge 0.157 # H - HA | H8 in quinoline - set type @atom:620 charge -0.760 # N - NC | N1 in purine (9H) - set type @atom:621 charge 0.679 # C - CQ | C2 in purine - set type @atom:622 charge -0.788 # N - NC | N3 in purine - set type @atom:623 charge 0.736 # C - CB | C4 in purine - set type @atom:624 charge 0.038 # C - CB | C5 in purine - set type @atom:625 charge 0.343 # C - CA | C6 in purine - set type @atom:626 charge -0.642 # N - NB | N7 in purine - set type @atom:627 charge 0.452 # C - CR | C8 in purine - set type @atom:628 charge -0.682 # N - NA | N9 in purine - set type @atom:629 charge 0.024 # H - HA | H2 in purine - set type @atom:630 charge 0.101 # H - HA | H6 in purine - set type @atom:631 charge 0.086 # H - HA | H8 in purine - set type @atom:632 charge 0.413 # H - H~ | H9 in purine - set type @atom:633 charge -0.030 # S - SA | S in thiazole OPLS-AA/L - set type @atom:634 charge 0.242 # C - CR | C2 in thiazole - set type @atom:635 charge -0.515 # N - NB | N in thiazole - set type @atom:636 charge 0.228 # C - CV | C4 in thiazole - set type @atom:637 charge -0.299 # C - CW | C5 in thiazole - set type @atom:638 charge 0.101 # H - HA | H2 in thiazole - set type @atom:639 charge 0.068 # H - HA | H4 in thiazole - set type @atom:640 charge 0.205 # H - HA | H5 in thiazole - set type @atom:641 charge -0.951 # N - NC | N in 1,3,5-triazine - set type @atom:642 charge 0.965 # C - CQ | C in 1,3,5-triazine - set type @atom:643 charge -0.014 # H - HA | H in 1,3,5-triazine - set type @atom:644 charge 0.130 # C - CA | C5 in serotonin - set type @atom:645 charge 0.052 # C - CT | C on C3 in serotonin - set type @atom:646 charge -0.599 # N - NC | N in 1,10-phenanthroline - set type @atom:647 charge 0.392 # C - CA | C2 in 1,10-phenanthroline - set type @atom:648 charge -0.348 # C - CA | C3 in 1,10-phenanthroline - set type @atom:649 charge 0.020 # C - CA | C4 in 1,10-phenanthroline - set type @atom:650 charge -0.042 # C - CA | C12 in 1,10-phenanthroline - set type @atom:651 charge 0.347 # C - CA | C11 in 1,10-phenanthroline - set type @atom:652 charge -0.196 # C - CA | C5 in 1,10-phenanthroline - set type @atom:653 charge 0.032 # H - HA | H2 in 1,10-phenanthroline - set type @atom:654 charge 0.146 # H - HA | H3 in 1,10-phenanthroline - set type @atom:655 charge 0.108 # H - HA | H4 in 1,10-phenanthroline - set type @atom:656 charge 0.140 # H - HA | H5 in 1,10-phenanthroline - set type @atom:657 charge 0.122 # N - NA | N1 in 1-methylimidazole - set type @atom:658 charge 0.166 # C - CR | C2 in 1-methylimidazole - set type @atom:659 charge -0.580 # N - NB | N3 in 1-methylimidazole - set type @atom:660 charge 0.173 # C - CV | C4 in 1-methylimidazole - set type @atom:661 charge -0.395 # C - CW | C5 in 1-methylimidazole - set type @atom:662 charge -0.199 # C - CT | C1 in 1-methylimidazole - set type @atom:663 charge 0.118 # H - HA | H2 in 1-methylimidazole - set type @atom:664 charge 0.093 # H - HA | H4 in 1-methylimidazole - set type @atom:665 charge 0.208 # H - HA | H5 in 1-methylimidazole - set type @atom:666 charge 0.098 # H - HC | HC1 in 1-methylimidazole - set type @atom:667 charge -0.139 # C - CT | C1 in 1-ethylimidazole - set type @atom:668 charge -0.079 # C - CT | C1 in 1-isopropylimidazole - set type @atom:669 charge 0.099 # C - CT | C1 in 1-MeO-Me-imidazole - set type @atom:670 charge -0.168 # C - CT | CH3, 2-methyl pyridine - set type @atom:671 charge -0.108 # C - CT | CH2, 2-ethyl pyridine - set type @atom:672 charge -0.189 # C - CT | CH3, 3-methyl pyridazine - set type @atom:673 charge -0.129 # C - CT | CH2, 3-ethyl pyridazine - set type @atom:674 charge -0.169 # C - CT | CH3, 4-methyl pyrimidine - set type @atom:675 charge -0.109 # C - CT | CH2, 4-ethyl pyrimidine - set type @atom:676 charge -0.138 # C - CT | CH3, 2-methyl pyrazine - set type @atom:677 charge -0.078 # C - CT | CH2, 2-ethyl pyrazine - set type @atom:678 charge -0.025 # C - CT | CH3, 2-methyl pyrrole - set type @atom:679 charge 0.035 # C - CT | CH2, 2-ethyl pyrrole - set type @atom:680 charge -0.038 # C - CT | CH3, 2-methyl furan - set type @atom:681 charge 0.022 # C - CT | CH2, 2-ethyl furan - set type @atom:682 charge -0.334 # S - SH | S in 6-mercaptopurine OPLS-AA/L - set type @atom:683 charge 0.255 # H - HS | H(S) in 6-mercaptopurine - set type @atom:684 charge 0.523 # C - CA | C6 in 6-mercaptopurine - set type @atom:685 charge 0.500 # C - C^ | C: C=O beta-lactam - set type @atom:686 charge -0.140 # N - N^ | N: beta-lactam; O is 236 - set type @atom:687 charge 0.2275 # C - CY | CH(N): penicillin - set type @atom:688 charge 0.140 # C - CY | CH(CO): penicillin - set type @atom:689 charge -0.008 # C - CT | CH3, 3-methyl indole - set type @atom:690 charge 0.588 # C - C! | 2-phenyl pyridine C2 - set type @atom:691 charge -0.103 # C - C! | 2-phenyl pyridine C2' - set type @atom:692 charge -0.332 # C - C! | 3-phenyl pyridine C3 - set type @atom:693 charge 0.040 # C - C! | 3-phenyl pyridine C3' - set type @atom:694 charge 0.342 # C - C! | 4-phenyl pyridine C4 - set type @atom:695 charge -0.050 # C - C! | 4-phenyl pyridine C4' - set type @atom:696 charge -0.205 # S - S~ | S in diphenylthioether OPLS-AA/L - set type @atom:697 charge 3.000 # Ac - Ac | Ac+3 Actinide params - - set type @atom:698 charge 4.000 # Th - Th | Th+4 - set type @atom:699 charge 3.000 # Am - Am | Am+3 F. van Veggel - set type @atom:700 charge 0.619 # C - C+ | C+ in t-butyl+ B3LYP/6-31G* - set type @atom:701 charge -0.395 # C - CT | C in t-butyl+ charges - set type @atom:702 charge 0.174 # H - HC | H in t-butyl+ - set type @atom:703 charge 3.000 # La - La | La+3 - set type @atom:704 charge 3.000 # Nd - Nd | Nd+3 Lanthanide params - - set type @atom:705 charge 3.000 # Eu - Eu | Eu+3 F. van Veggel, Chem Eur J - set type @atom:706 charge 3.000 # Gd - Gd | Gd+3 5, 90 (1999). - set type @atom:707 charge 3.000 # Yb - Yb | Yb+3 see also JPC-A 104, 7659 (2000) - set type @atom:708 charge -0.344 # C - CM | C in Cl..CH3..Cl- TS - set type @atom:709 charge -0.628 # Cl - Cl | Cl charges: JACS 117,2024 (95) - set type @atom:710 charge 0.200 # H - HC | H in Cl..CH3..Cl- TS - set type @atom:711 charge -0.12 # C - CY | CH2 C: cyclopropane OPLS-2020 - set type @atom:712 charge -0.06 # C - CY | CHR C: cyclopropane OPLS-2020 - set type @atom:713 charge 0.00 # C - CY | CR2 C: cyclopropane OPLS-2020 - set type @atom:714 charge -0.12 # C - CY | CH2 C: cyclobutane OPLS-2020 - set type @atom:715 charge -0.06 # C - CY | CHR C: cyclobutane OPLS-2020 - set type @atom:716 charge 0.00 # C - CY | CR2 C: cyclobutane OPLS-2020 - set type @atom:718 charge 0.280 # C - CA | C(F) fluorobenzene - set type @atom:719 charge -0.280 # F - F~ | F fluorobenzene - set type @atom:720 charge 0.130 # C - CA | C(F) hexafluorobenzene - set type @atom:721 charge -0.130 # F - F~ | F hexafluorobenzene - set type @atom:722 charge -0.220 # Br - Br | Br alkyl bromide (UA) - set type @atom:723 charge 0.220 # C - C2 | CH2 alkyl bromide (UA) - set type @atom:724 charge 0.150 # C - CA | C(CF3) trifluoromethylbenzene - set type @atom:725 charge 0.450 # C - CT | CF3 " - set type @atom:726 charge -0.200 # F - F~ | F " - set type @atom:727 charge 0.200 # C - CA | C(F) difluorobenzenes - set type @atom:728 charge -0.200 # F - F~ | F difluorobenzenes - set type @atom:729 charge 0.150 # C - CA | C(Br) bromobenzene JCTC 2012, 8, 3895 - set type @atom:730 charge -0.150 # Br - Br | Br bromobenzene - set type @atom:731 charge 0.100 # C - CA | C(I) iodobenzene sigma CA changed to 0.068 - set type @atom:732 charge -0.100 # I - I~ | I iodobenzene in OPLS/2020 - set type @atom:733 charge 0.055 # C - CY | all-atom C: CH, cyclopropyl/butyl benzene - set type @atom:734 charge -0.220 # S - SH | all-atom S: thiophenol (HS is #204) OPLS-AA/L - set type @atom:735 charge 0.065 # C - CA | C(S) thiophenol - set type @atom:736 charge 0.013 # C - CA | CG of Benzamidine - set type @atom:737 charge -0.106 # C - CA | CD of Benzamidine - set type @atom:738 charge -0.090 # C - CA | CE of Benzamidine - set type @atom:739 charge -0.119 # C - CA | CZ of Benzamidine - set type @atom:740 charge 0.141 # H - HA | HD of Benzamidine - set type @atom:741 charge 0.129 # H - HA | HE of Benzamidine - set type @atom:742 charge 0.827 # C - CA | C+ of Benzamidine - set type @atom:743 charge -0.885 # N - N2 | N-H2 of Benzamidine - set type @atom:744 charge 0.426 # H - H~ | H1-N of Benzamidine - set type @atom:745 charge 0.465 # H - H~ | H2-N of Benzamidine - set type @atom:746 charge 0.119 # H - HA | H-CG of Benzamidine - set type @atom:747 charge -0.02 # C - CT | CH3 in neutral MeGDN - set type @atom:748 charge 0.04 # C - CT | CD of neutral ARG - set type @atom:749 charge -0.620 # N - NY | NE " - set type @atom:750 charge -0.785 # N - NC | N1 " " " (HN=CZ) - set type @atom:751 charge -0.785 # N - NY | N2 " " " (H2N-CZ) - set type @atom:752 charge 0.550 # C - CA | CZ " " " - set type @atom:753 charge -0.560 # N - NZ | N IN RCN all-atom nitriles - set type @atom:754 charge 0.460 # C - CZ | C IN RCN " - set type @atom:755 charge -0.080 # C - CT | C of CH3 in CH3CN - set type @atom:756 charge -0.020 # C - CT | C of CH2 in RCH2CN - set type @atom:757 charge 0.040 # C - CT | C of CH in R2CHCN - set type @atom:758 charge 0.100 # C - CT | C of C in R3CCN - set type @atom:759 charge 0.06 # H - HC | HC-CT-CN alpha-H in nitriles - set type @atom:760 charge 0.54 # N - NO | N in nitro R-NO2 - set type @atom:761 charge -0.37 # O - ON | O in nitro R-NO2 - set type @atom:762 charge 0.02 # C - CT | CT-NO2 nitromethane - set type @atom:763 charge 0.06 # H - HC | HC-CT-NO2 alpha-H in nitroalkanes - set type @atom:764 charge 0.08 # C - CT | CT-NO2 nitroethane - set type @atom:765 charge 0.14 # C - CT | CT-NO2 2-nitropropane - set type @atom:766 charge 0.20 # C - CT | CT-NO2 2-methyl-2-nitropropane - set type @atom:767 charge 0.65 # N - NO | N in nitro Ar-NO2 - set type @atom:768 charge 0.09 # C - CA | C(NO2) nitrobenzene - set type @atom:769 charge 0.035 # C - CT | C of CH2 in PhCH2CN - set type @atom:770 charge -0.900 # N - NC | N in neutral benzamidine - set type @atom:771 charge -0.500 # O - O~ | propylene carbonate O - set type @atom:772 charge 0.860 # C - C~ | " C=O Lucienne's - set type @atom:773 charge -0.450 # O - OS | " OS parameters - set type @atom:774 charge 0.210 # C - CT | " C in CH2 - set type @atom:775 charge 0.160 # C - CT | " C in CH - set type @atom:776 charge -0.100 # C - CT | " C in CH3 see also 789 - set type @atom:777 charge 0.030 # H - HC | " H in CH2 - set type @atom:778 charge 0.030 # H - HC | " H in CH - set type @atom:779 charge 0.060 # H - HC | " H in CH3 - set type @atom:780 charge -0.780 # O - OS | O-(POn)2 in GTP (JT-R 10/18/05) - set type @atom:781 charge 0.9684 # P - P+ | phosphonium R4P+ - set type @atom:782 charge -0.5081 # C - CT | CH3PR3+ 6-31G* CHELPG - set type @atom:783 charge -0.0080 # C - CT | RCH2PR3+ - set type @atom:784 charge 0.1720 # H - HC | H in CH3PR3+ - set type @atom:785 charge 1.3400 # P - P~ | P in PF6- - set type @atom:786 charge -0.3900 # F - F~ | F in PF6- - set type @atom:787 charge 0.794 # N - N~ | N in NO3- F. van Veggel - set type @atom:788 charge -0.598 # O - O~ | O in NO3- r(NO) = - set type @atom:789 charge 0.180 # C - CT | methoxy C in carbonate - set type @atom:790 charge 0.150 # C - CA | C(CF3) trifluoromethylbenzene test - set type @atom:791 charge 0.450 # C - CF | CF3 " test - set type @atom:792 charge -0.200 # F - F~ | F " test - set type @atom:793 charge 0.380 # C - CA | C-ipso phenylguanidinium ion - set type @atom:794 charge 0.030 # H - HC | H(COR): alpha H ether 2020 for CH3-O-R - set type @atom:798 charge 0.00 # C - CT | CH4 all-atom C: q = 0 - set type @atom:799 charge 0.00 # H - HC | H all-atom H: q = 0 - set type @atom:900 charge -0.900 # N - NT | N primary amines - set type @atom:901 charge -0.780 # N - NT | N secondary amines - set type @atom:902 charge -0.630 # N - NT | N tertiary amines - set type @atom:903 charge 0.000 # C - CT | CH3(N) primary aliphatic amines, H(C) type 911 - set type @atom:904 charge 0.020 # C - CT | CH3(N) secondary aliphatic amines, H(C) type 911 - set type @atom:905 charge 0.030 # C - CT | CH3(N) tertiary aliphatic amines, H(C) type 911 - set type @atom:906 charge 0.060 # C - CT | CH2(N) primary aliphatic amines, H(C) type 911 - set type @atom:907 charge 0.080 # C - CT | CH2(N) secondary aliphatic amines, H(C) type 911 - set type @atom:908 charge 0.090 # C - CT | CH2(N) tertiary aliphatic amines, H(C) type 911 - set type @atom:909 charge 0.360 # H - H~ | H(N) primary amines - set type @atom:910 charge 0.380 # H - H~ | H(N) secondary amines - set type @atom:911 charge 0.06 # H - HC | H(C) for Carbons directly bonded to N in amines, diamine - set type @atom:912 charge 0.120 # C - CT | CH primary isopropyl amine - set type @atom:913 charge 0.180 # C - CT | C primary t-butyl amine - set type @atom:914 charge 0.140 # C - CT | CH secondary isopropyl amine - set type @atom:915 charge 0.150 # C - CT | CH tertiary isopropyl amine - set type @atom:916 charge 0.180 # C - CA | C(NH2) aniline - set type @atom:917 charge 0.200 # C - CA | C(NHR) N-methylaniline - set type @atom:918 charge 0.210 # C - CA | C(NR2) N,N-dimethylaniline - set type @atom:919 charge 0.115 # C - CT | C in CH2NH2 - benzyl amines; C(CH2NH2) is #221 - set type @atom:920 charge 0.175 # C - CT | C in CHRNH2 - benzyl amines - set type @atom:921 charge 0.235 # C - CT | C in CR2NH2 - benzyl amines - set type @atom:922 charge 0.195 # C - CT | C in CH2OR - benzyl ethers; C(CH2OR) is #221 - set type @atom:923 charge 0.1525 # C - CT | C in CH2SR - benzyl sulfides; C(CH2SR) is #221 - set type @atom:924 charge 0.135 # C - CT | C in CH2NHR - benzyl amines; C(CH2NH2) is #221 - set type @atom:925 charge -0.200 # C - CZ | alkyne C%C - acetylene - set type @atom:926 charge 0.200 # H - HC | alkyne RC%CH terminal H - set type @atom:927 charge 0.020 # C - CT | H3C-C%C - set type @atom:928 charge 0.080 # C - CT | RCH2-C%C - set type @atom:929 charge 0.140 # C - CT | R2CH-C%C - set type @atom:930 charge 0.200 # C - CT | R3C-C%C - set type @atom:931 charge 0.450 # C - CO | C1' of (ade, gua) by Deping - set type @atom:932 charge 0.480 # C - CO | C1' of cyt by Deping - set type @atom:933 charge 0.510 # C - CO | C1' of (ura, thy) by Deping - set type @atom:934 charge -0.655 # O - OH | O5' by Deping - set type @atom:935 charge 0.390 # H - HO | H(3') OH by Deping - set type @atom:936 charge -0.50 # N - N§ | Adenine N9 Guanine nucleosides - set type @atom:937 charge -0.56 # N - N§ | Cytosine N1 nucleoside - set type @atom:938 charge -0.60 # N - N§ | Uracil N1 Thymine nucleosides - set type @atom:939 charge 0.000 # C - CZ | alkyne RC%CR - only did MC for MeCCMe - set type @atom:940 charge -0.10 # N - N3 | N (R3NH+) - set type @atom:941 charge 0.29 # H - H3 | H (R3NH+) - set type @atom:942 charge 0.090 # C - CT | C in CH3NHR2+ - set type @atom:943 charge 0.150 # C - CT | C in RCH2NHR2+ - set type @atom:944 charge 0.210 # C - CT | C in R2CHNHR2+ - set type @atom:945 charge 0.270 # C - CT | C in R3CNHR2+ - set type @atom:946 charge 0.096 # C - CW | C2 in 2-phenylfuran - set type @atom:947 charge -0.039 # C - CS | C3 in 3-phenylfuran - set type @atom:948 charge 0.027 # C - C! | C2' in 2-phenylfuran - set type @atom:949 charge 0.011 # C - C! | C3' in 2-phenylfuran - set type @atom:950 charge 0.074 # H - HC | glycine zwit. 6-31G* CHELPG charges - set type @atom:951 charge -0.029 # C - CT | glycine zwit. 6-31G* CHELPG charges - set type @atom:952 charge 0.700 # C - C~ | glycine zwit. 6-31G* CHELPG charges - set type @atom:953 charge -0.352 # N - N3 | glycine zwit. 6-31G* CHELPG charges - set type @atom:954 charge -0.709 # O - O2 | glycine zwit. 6-31G* CHELPG charges - set type @atom:955 charge 0.317 # H - H3 | glycine zwit. 6-31G* CHELPG charges - set type @atom:956 charge -0.220 # F - F~ | F in monoalkyl fluorides tentative - set type @atom:957 charge 0.020 # C - CT | RCH2F " " tentative - set type @atom:958 charge 0.100 # H - HC | H in RCHF tentative - set type @atom:959 charge 0.120 # C - CT | R2CHF " " tentative - set type @atom:960 charge 0.220 # C - CT | R3CF " " tentative - set type @atom:961 charge 0.36 # C - CF | CF3 perfluoroalkanes JPC A, 105, 4118 - set type @atom:962 charge 0.24 # C - CF | CF2 perfluoroalkanes " - set type @atom:963 charge 0.12 # C - CF | CF perfluoroalkanes " - set type @atom:964 charge 0.48 # C - CF | CF4 " - set type @atom:965 charge -0.120 # F - F~ | F F in perfluoroalkanes " - set type @atom:966 charge 0.250 # C - CT | CF2H difluoromethylbenzene - set type @atom:967 charge 0.150 # H - HC | H in CF2H " - set type @atom:968 charge -0.080 # C - CT | FCH2COO- fluoroacetate tentative - set type @atom:969 charge -0.106 # C - CT | ClCH2COO- chloroacetate " - set type @atom:970 charge -0.200 # Cl - Cl | Cl in alkyl chlorides repeat of 151 - set type @atom:971 charge -0.006 # C - CT | RCH2Cl " " 152 - set type @atom:972 charge 0.103 # H - HC | H in RCHCl 153 - set type @atom:973 charge 0.097 # C - CT | R2CHCl " " tentative - set type @atom:974 charge 0.200 # C - CT | R3CCl " " tentative - set type @atom:975 charge -0.200 # Br - Br | Br in alkyl bromides JPCB 16264 (2004) - set type @atom:976 charge -0.006 # C - CT | RCH2Br " " " - set type @atom:977 charge 0.103 # H - HC | H in RCHBr " - set type @atom:978 charge 0.097 # C - CT | R2CHBr " " tentative - set type @atom:979 charge 0.200 # C - CT | R3CBr " " tentative - set type @atom:980 charge -0.080 # F - F~ | F in acyl fluoride tentative - set type @atom:981 charge -0.080 # Cl - Cl | Cl in acyl chloride tentative - set type @atom:982 charge -0.080 # Br - Br | Br in acyl bromide tentative - set type @atom:983 charge 0.100 # C - CA | C(OCF3): trifluoroanisole - set type @atom:984 charge -0.250 # O - OS | O: trifluoroanisole - set type @atom:985 charge 0.600 # C - CT | C in CF3: trifluoroanisole - set type @atom:986 charge -0.150 # F - F~ | F: trifluoroanisole - set type @atom:987 charge -0.025 # N - N~ | N: N-methyl,N-phenylacetamide - set type @atom:988 charge -0.045 # C - CA | ipso C in N-methyl,N-phenylacetamide - set type @atom:989 charge 0.145 # C - CT | C in CH2NR2 - benzyl amines; C(CH2NH2) is #221 - set type @atom:990 charge 0.888 # C - C~ | C in hydroxamic acid jtr 11/98 - set type @atom:991 charge 1.003 # C - C~ | C in aromatic hydroxamic aciT - set type @atom:992 charge -0.658 # O - O~ | O in hydroxamic acid - set type @atom:993 charge -0.634 # N - N~ | N in hydroxamic acid - set type @atom:994 charge 0.411 # H - H~ | HN in hydroxamic acid - set type @atom:995 charge -0.442 # O - OH | OH in hydroxamic acid - set type @atom:996 charge 0.435 # H - HO | HO in hydroxamic acid - set type @atom:997 charge 0.225 # C - CT | C in CHROR - benzyl ethers; C(CHROR) is #221 - set type @atom:998 charge 0.255 # C - CT | C in CRROR - benzyl ethers; C(CRROR) is #221 - set type @atom:1000 charge -0.034 # C - C! | 3-phenyl pyrrole C3 - set type @atom:1001 charge 0.003 # C - C! | 3-phenyl pyrrole C3' - set type @atom:1002 charge 0.300 # C - C! | 4-phenyl imidazole C4 - set type @atom:1003 charge -0.040 # C - C! | 4-phenyl imidazole C4' - set type @atom:1004 charge -0.0575 # C - CA | diphenylmethane Cipso - set type @atom:1005 charge 2.0 # Zn - Zn | JACS 113, 8262 (1991) Zinc - # - # Halogen Bonding - Jorgensen, W. L.; Schyman, P. JCTC 2012, 8, 3895-3901. - set type @atom:1006 charge 0.075 # XX - XC | chlorine plus site Jan 23, 2012 - set type @atom:1007 charge 0.100 # XX - XB | bromine plus site Jan 23, 2012 - set type @atom:1008 charge 0.110 # XX - XI | iodine plus site Jan 23, 2012 - set type @atom:1009 charge 0.175 # C - CA | C(Cl) chlorobenzene with X site - set type @atom:1010 charge -0.250 # Cl - Cl | Cl chlorobenzene with X site - # - set type @atom:1011 charge -0.070 # C - CT | C(I) iodoalkane - tentative - primary - set type @atom:1012 charge 0.030 # C - CT | C(I) iodoalkane - tentative - secondary - set type @atom:1013 charge 0.130 # C - CT | C(I) iodoalkane - tentative - tertiary - set type @atom:1014 charge -0.130 # I - I~ | I iodoalkane - tentative - set type @atom:1015 charge 0.100 # H - HC | H in RCHI - # - set type @atom:1016 charge 0.170 # C - CA | C(Br) bromobenzene with X site - set type @atom:1017 charge -0.270 # Br - Br | Br bromobenzene with X site - set type @atom:1018 charge 0.150 # C - CA | C(I) iodobenzene with X site - set type @atom:1019 charge -0.260 # I - I~ | I iodobenzene with X site - # - set type @atom:1021 charge -0.685 # N - N~ | N of secondary N-phenyl sulfonamide - set type @atom:1022 charge 0.155 # C - CA | benzene C on N of N-phenyl sulfonamide - set type @atom:1025 charge -0.400 # O - O^ | O epoxide oxirane - set type @atom:1026 charge 0.140 # C - CY | CH2 epoxide - set type @atom:1027 charge 0.170 # C - CY | CH epoxide - set type @atom:1028 charge 0.200 # C - CY | C epoxide - set type @atom:1029 charge 0.030 # H - HC | H epoxide on C-O - set type @atom:1032 charge -0.100 # C - CA | ipso C in benzoate ion - set type @atom:1033 charge -0.427 # N - N~ | N: N-phenylurea - set type @atom:1034 charge 0.218 # C - CA | ipso C in N-phenylurea - set type @atom:1035 charge 0.600 # C - C~ | C: C=O in tert amide. Acyl R in amides - set type @atom:1036 charge -0.600 # O - O~ | O: C=O in tert amide. is neutral - use - set type @atom:1037 charge -0.360 # N - NM | N: tertiary amide JCC 25, 1322 (2004) - set type @atom:1038 charge 0.000 # C - CT | C on N: tertiary amide CH3 - set type @atom:1039 charge 0.060 # C - CT | C on N: tertiary amide CH2R - set type @atom:1040 charge 0.120 # C - CT | C on N: tertiary amide CHR2 - set type @atom:1041 charge 0.180 # C - CT | C on N: tertiary amide CR3 - set type @atom:1042 charge 0.060 # H - HC | H on CT:tertiary amide - set type @atom:1043 charge 0.570 # C - C~ | C: C=O in tert formamide. - set type @atom:1044 charge -0.570 # O - O~ | O: C=O in tert formamide. - set type @atom:1045 charge 0.000 # H - HC | H on CO: tert formamide - #--------- backbone atoms for Beta-3-Peptides (xc 1049) JT-R Nov'05, some from DW - set type @atom:1049 charge 0.020 # C - CT | CH; Calpha in beta-2-peptides - set type @atom:1050 charge -0.040 # C - CT | CH2; Calpha in all (M, N-ter) - set type @atom:1051 charge 0.000 # C - CT | CH2; Cbeta in b-Gly (M, C-ter) - set type @atom:1052 charge 0.060 # C - CT | CH; Cbeta in most (M, C-ter) - set type @atom:1053 charge -0.070 # C - CT | CH; Cbeta in b-Pro (M, C-ter) - set type @atom:1054 charge -0.140 # C - CT | CH2; Calpha for all (C-ter) - set type @atom:1055 charge 0.170 # C - CT | CH; Cbeta for most (N-ter) - set type @atom:1056 charge 0.110 # C - CT | CH; Cbeta for b-Gly (N-ter) - set type @atom:1057 charge 0.150 # C - CT | CH; Cbeta for b-Pro (N-ter) - set type @atom:1058 charge 0.170 # C - CT | CH2; Cepsilon for b-Pro (N-ter) - #--------- silicon - wlj unpublished - set type @atom:1060 charge 0.320 # Si - Si | Si in tetraalkylsilane R4Si - set type @atom:1061 charge 0.250 # Si - Si | Si in R3SiH - set type @atom:1062 charge 0.180 # Si - Si | Si in R2SiH2 - set type @atom:1063 charge 0.110 # Si - Si | Si in RSiH3 - set type @atom:1064 charge -0.010 # H - H~ | H on Si in silane, silanol, silyl ether - set type @atom:1065 charge -0.26 # C - CT | CH3 on Si in silane, " - set type @atom:1066 charge -0.20 # C - CT | CH2 on Si in silane, " - set type @atom:1067 charge -0.14 # C - CT | CH on Si in silane, " - set type @atom:1068 charge -0.08 # C - CT | C on Si in silane, " - set type @atom:1069 charge -0.08 # C - CA | C ipso in phenyl silane - set type @atom:1070 charge 0.39 # Si - Si | Si in R3SiOH - set type @atom:1071 charge 0.32 # Si - Si | Si in R2SiHOH - set type @atom:1072 charge 0.25 # Si - Si | Si in RSiH2OH - set type @atom:1073 charge -0.50 # O - OH | O in SiOH silanol - set type @atom:1074 charge 0.35 # H - HO | H in SiOH silanol - set type @atom:1075 charge 0.39 # Si - Si | Si in R3SiOR silyl ether - set type @atom:1076 charge 0.32 # Si - Si | Si in R2SiHOR " - set type @atom:1077 charge 0.25 # Si - Si | Si in RSiH2OR " - set type @atom:1078 charge -0.35 # O - OS | O: alkyl silyl ether - R on O is 181-185 - set type @atom:1079 charge 0.24 # Si - Si | Si in R3SiSi disilane - set type @atom:1080 charge 0.17 # Si - Si | Si in R2SiHSi disilane - set type @atom:1081 charge 0.10 # Si - Si | Si in RSiH2Si disilane - set type @atom:1082 charge 0.03 # Si - Si | Si in H3Si-Si disilane - set type @atom:1083 charge 0.040 # Si - Si | Si in SiH4 - set type @atom:1084 charge 0.18 # Si - Si | Si in SiH3OH - set type @atom:1096 charge -0.230 # C - CA | C in C5H5- cyclopentadienyl anion - set type @atom:1097 charge 0.030 # H - HA | H in C5H5- cyclopentadienyl anion - set type @atom:1098 charge -0.099 # C - CA | C in C5H5 cyclopentadienyl radical - set type @atom:1099 charge 0.099 # H - HA | H in C5H5 cyclopentadienyl radical - set type @atom:1100 charge -1.0 # F - F~ | F- 1100-1114 provide - set type @atom:1101 charge -1.0 # Cl - Cl | Cl- sigmas that yield the - set type @atom:1102 charge -1.0 # Br - Br | Br- correct free energies - set type @atom:1103 charge -1.0 # I - I~ | I- of hydration for - set type @atom:1106 charge 1.00 # Li - Li | Li+ The epsilons are - set type @atom:1107 charge 1.00 # Na - Na | Na+ unchanged from - set type @atom:1108 charge 1.00 # K - K~ | K+ 400-414. - set type @atom:1109 charge 1.00 # Rb - Rb | Rb+ - set type @atom:1110 charge 1.00 # Cs - Cs | Cs+ - set type @atom:1111 charge 2.00 # Mg - Mg | Mg++ - set type @atom:1112 charge 2.00 # Ca - Ca | Ca++ - set type @atom:1113 charge 2.00 # Sr - Sr | Sr++ - set type @atom:1114 charge 2.00 # Ba - Ba | Ba++ - set type @atom:1120 charge -0.050 # C - CT | C in CH3NR3+ July 2005 - set type @atom:1121 charge 0.050 # C - CT | C in RCH2NR3+ WLJ - set type @atom:1122 charge 0.150 # C - CT | C in R2CHNR3+ ammonium - set type @atom:1123 charge 0.250 # C - CT | C in R3CNR3+ - set type @atom:1124 charge 0.100 # H - HC | H in CH3NR3+ - set type @atom:1125 charge 0.115 # N - N3 | N (ArNR3+) Anilinium Ion - set type @atom:1126 charge 0.135 # C - CA | Cipso (ArNR3+) - set type @atom:1127 charge 0.015 # N - N3 | N (ArNR2H+) - set type @atom:1128 charge 0.155 # C - CA | Cipso (ArNR2H+) - set type @atom:1151 charge 0.000 # C - C| | triene C (R2-C=) central C=C - set type @atom:1152 charge -0.115 # C - C| | triene C (RH-C=) central C=C - set type @atom:1153 charge 0.150 # H - HC | allene H - set type @atom:1154 charge -0.250 # C - CM | allene C1 CH2 - set type @atom:1155 charge -0.100 # C - CM | allene C1 CHR - set type @atom:1156 charge 0.050 # C - CM | allene C1 CR2 - set type @atom:1157 charge -0.100 # C - C° | allene C2 - set type @atom:1158 charge 0.200 # C - C° | ketene C2 - set type @atom:1159 charge -0.250 # O - O~ | ketene O - set type @atom:1160 charge 0.700 # C - C° | CO2 Madura 2009 carbon dioxide - set type @atom:1161 charge -0.350 # O - O~ | CO2 Madura 2009 - set type @atom:1200 charge 0.088 # C - CT | CB in N-Me HIS - set type @atom:1233 charge 0.000 # S - SA | S thiazole jlj0003 OPLS-AA/L - set type @atom:1234 charge 0.350 # C - CR | C2 thiazole jlj0003 - set type @atom:1235 charge -0.400 # N - NB | N thiazole jlj0003 - set type @atom:1236 charge 0.000 # C - CV | C4 thiazole jlj0003 - set type @atom:1237 charge -0.150 # C - CW | C5 thiazole jlj0003 - set type @atom:1239 charge 0.200 # H - HA | H4 thiazole jlj0003 - set type @atom:1240 charge 0.200 # H - HA | H5 thiazole jlj0003 - set type @atom:1260 charge 0.1263 # C - CT | CH2 Trifluoroethanol TFE - set type @atom:1261 charge 0.5323 # C - CT | CF3 E Duffy Thesis 1994 - set type @atom:1262 charge -0.6351 # O - OH | OH " - set type @atom:1263 charge 0.4286 # H - HO | HO " - set type @atom:1264 charge -0.2057 # F - F~ | F " - set type @atom:1265 charge 0.0825 # H - HC | H " - set type @atom:1268 charge -0.005 # C - CY | CHCH=CH2 vinylcyclopropane OPLS-2020 - set type @atom:1269 charge -0.170 # C - CM | vinylcyclopropane - set type @atom:1270 charge 0.080 # C - CY | CHC%CH ethynylcyclopropane OPLS-2020 - set type @atom:1271 charge -0.140 # C - CZ | ethynylcyclopropane - # - set type @atom:9999 charge -0.830 # S - tipO | TIP3P/F water O, long-range Coulombic solver - set type @atom:9998 charge +0.415 # H - tipH | TIP3P/F water H, long-range Coulombic solver - set type @atom:9997 charge 0.00 # S - tipO | TIP4P water O, long-range Coulombic solver - set type @atom:9996 charge +0.5242 # H - tipH | TIP4P water H, long-range Coulombic solver - set type @atom:9995 charge -1.0484 # XX - tipM | TIP4P water M, long-range Coulombic solver - set type @atom:9994 charge 0.00 # S - tipO | TIP5P water O, long-range Coulombic solver - set type @atom:9993 charge +0.241 # H - tipH | TIP5P water H, long-range Coulombic solver - set type @atom:9992 charge -0.241 # XX - tipL | TIP5P water L, long-range Coulombic solver - set type @atom:9991 charge -0.820 # S - spcO | SPC water O - set type @atom:9989 charge -0.8476 # S - spcO | SPC/E water O - set type @atom:9990 charge +0.410 # H - spcH | SPC water H - set type @atom:9988 charge +0.4238 # H - spcH | SPC/E water H - set type @atom:9987 charge 0.00 # S - opcO | OPC water O - set type @atom:9986 charge +0.679142 # H - opcH | OPC water H - set type @atom:9985 charge -1.358284 # XX - opcE | OPC water E - } # (end of atom partial charges) - - - write_once("Data Masses") { - @atom:1 1.008 - @atom:2 4.003 - 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@atom:1077 28.086 - @atom:1078 15.999 - @atom:1079 28.086 - @atom:1080 28.086 - @atom:1081 28.086 - @atom:1082 28.086 - @atom:1083 28.086 - @atom:1084 28.086 - @atom:1096 12.011 - @atom:1097 1.008 - @atom:1098 12.011 - @atom:1099 1.008 - @atom:1100 18.998 - @atom:1101 35.453 - @atom:1102 79.904 - @atom:1103 126.905 - @atom:1106 6.941 - @atom:1107 22.990 - @atom:1108 39.098 - @atom:1109 85.468 - @atom:1110 132.905 - @atom:1111 24.305 - @atom:1112 40.078 - @atom:1113 87.620 - @atom:1114 137.327 - @atom:1120 12.011 - @atom:1121 12.011 - @atom:1122 12.011 - @atom:1123 12.011 - @atom:1124 1.008 - @atom:1125 14.007 - @atom:1126 12.011 - @atom:1127 14.007 - @atom:1128 12.011 - @atom:1151 12.011 - @atom:1152 12.011 - @atom:1153 1.008 - @atom:1154 12.011 - @atom:1155 12.011 - @atom:1156 12.011 - @atom:1157 12.011 - @atom:1158 12.011 - @atom:1159 15.999 - @atom:1160 12.011 - @atom:1161 15.999 - @atom:1200 12.011 - @atom:1233 32.065 - @atom:1234 12.011 - @atom:1235 14.007 - @atom:1236 12.011 - @atom:1237 12.011 - @atom:1239 1.008 - @atom:1240 1.008 - @atom:1260 12.011 - @atom:1261 12.011 - @atom:1262 15.999 - @atom:1263 1.008 - @atom:1264 18.998 - @atom:1265 1.008 - @atom:1268 12.011 - @atom:1269 12.011 - @atom:1270 12.011 - @atom:1271 12.011 - @atom:9999 32.065 - @atom:9998 1.008 - @atom:9997 32.065 - @atom:9996 1.008 - @atom:9995 0.00000000000000001 - @atom:9994 32.065 - @atom:9993 1.008 - @atom:9992 0.00000000000000001 - @atom:9991 32.065 - @atom:9989 32.065 - @atom:9990 1.008 - @atom:9988 1.008 - @atom:9987 32.065 - @atom:9986 1.008 - @atom:9985 0.00000000000000001 - } # (end of atom masses) - - - # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ---------- - # Each type of atom has a separate ID used for looking up bond parameters - # and a separate ID for looking up 3-body angle interaction parameters - # and a separate ID for looking up 4-body dihedral interaction parameters - # and a separate ID for looking up 4-body improper interaction parameters - # The complete @atom type name includes ALL of these ID numbers. There's - # no need to force the end-user to type the complete name of each atom. - # The "replace" command used below informs moltemplate that the short - # @atom names we have been using above are equivalent to the complete - # @atom names used below: - - replace{ @atom:1 @atom:1_bH~_aH~_dH~_iH~ } - replace{ @atom:2 @atom:2_bHe_aHe_dHe_iHe } - replace{ @atom:3 @atom:3_bLi_aLi_dLi_iLi } - replace{ @atom:4 @atom:4_bBe_aBe_dBe_iBe } - replace{ @atom:5 @atom:5_bB~_aB~_dB~_iB~ } - replace{ @atom:6 @atom:6_bC~_aC~_dC~_iC~ } - replace{ @atom:7 @atom:7_bN~_aN~_dN~_iN~ } - replace{ @atom:8 @atom:8_bO~_aO~_dO~_iO~ } - replace{ @atom:9 @atom:9_bF~_aF~_dF~_iF~ } - replace{ @atom:10 @atom:10_bNe_aNe_dNe_iNe } - replace{ @atom:11 @atom:11_bNa_aNa_dNa_iNa } - replace{ @atom:12 @atom:12_bMg_aMg_dMg_iMg } - replace{ @atom:13 @atom:13_bAl_aAl_dAl_iAl } - replace{ @atom:14 @atom:14_bSi_aSi_dSi_iSi } - replace{ @atom:15 @atom:15_bP~_aP~_dP~_iP~ } - replace{ @atom:16 @atom:16_bS~_aS~_dS~_iS~ } - replace{ @atom:17 @atom:17_bCl_aCl_dCl_iCl } - replace{ @atom:18 @atom:18_bAr_aAr_dAr_iAr } - replace{ @atom:20 @atom:20_bNe_aNe_dNe_iNe } - replace{ @atom:35 @atom:35_bBr_aBr_dBr_iBr } - replace{ @atom:53 @atom:53_bI~_aI~_dI~_iI~ } - replace{ @atom:54 @atom:54_bCT_aCT_dCT_iCT } - replace{ @atom:55 @atom:55_bCT_aCT_dCT_iCT } - replace{ @atom:56 @atom:56_bCT_aCT_dCT_iCT } - replace{ @atom:57 @atom:57_bCT_aCT_dCT_iCT } - replace{ @atom:58 @atom:58_bCT_aCT_dCT_iCT } - replace{ @atom:59 @atom:59_bCT_aCT_dCT_iCT } - replace{ @atom:60 @atom:60_bHC_aHC_dHC_iHC } - replace{ @atom:61 @atom:61_bCT_aCT_dCT_iCT } - replace{ @atom:62 @atom:62_bCT_aCT_dCT_iCT } - replace{ @atom:63 @atom:63_bCT_aCT_dCT_iCT } - replace{ @atom:64 @atom:64_bCT_aCT_dCT_iCT } - replace{ @atom:66 @atom:66_bC4_aC4_dC4_iC4 } - replace{ @atom:67 @atom:67_bC3_aC3_dC3_iC3 } - replace{ @atom:68 @atom:68_bC3_aC3_dC3_iC3 } - replace{ @atom:69 @atom:69_bC3_aC3_dC3_iC3 } - replace{ @atom:70 @atom:70_bC3_aC3_dC3_iC3 } - replace{ @atom:71 @atom:71_bC2_aC2_dC2_iC2 } - replace{ @atom:72 @atom:72_bC9_aC9_dC9_iC9 } - replace{ @atom:73 @atom:73_bCH_aCH_dCH_iCH } - replace{ @atom:74 @atom:74_bC8_aC8_dC8_iC8 } - replace{ @atom:75 @atom:75_bCD_aCD_dCD_iCD } - replace{ @atom:76 @atom:76_bCT_aCT_dCT_iCT } - replace{ @atom:77 @atom:77_bC7_aC7_dC7_iC7 } - replace{ @atom:78 @atom:78_bOH_aOH_dOH_iOH } - replace{ @atom:79 @atom:79_bHO_aHO_dHO_iHO } - replace{ @atom:80 @atom:80_bC3_aC3_dC3_iC3 } - replace{ @atom:81 @atom:81_bC2_aC2_dC2_iC2 } - replace{ @atom:82 @atom:82_bSH_aSH_dSH_iSH } - replace{ @atom:83 @atom:83_bSH_aSH_dSH_iSH } - replace{ @atom:84 @atom:84_bS~_aS~_dS~_iS~ } - replace{ @atom:85 @atom:85_bS~_aS~_dS~_iS~ } - replace{ @atom:86 @atom:86_bHS_aHS_dHS_iHS } - replace{ @atom:87 @atom:87_bHS_aHS_dHS_iHS } - replace{ @atom:88 @atom:88_bC3_aC3_dC3_iC3 } - replace{ @atom:89 @atom:89_bC2_aC2_dC2_iC2 } - replace{ @atom:90 @atom:90_bC3_aC3_dC3_iC3 } - replace{ @atom:91 @atom:91_bC2_aC2_dC2_iC2 } - replace{ @atom:92 @atom:92_bC3_aC3_dC3_iC3 } - replace{ @atom:93 @atom:93_bC2_aC2_dC2_iC2 } - replace{ @atom:94 @atom:94_bNZ_aNZ_dNZ_iNZ } - replace{ @atom:95 @atom:95_bCZ_aCZ_dCZ_iCZ } - replace{ @atom:96 @atom:96_bC3_aC3_dC3_iC3 } - replace{ @atom:100 @atom:100_bDM_aDM_dDM_iDM } - replace{ @atom:101 @atom:101_bHe_aHe_dHe_iHe } - replace{ @atom:102 @atom:102_bNe_aNe_dNe_iNe } - replace{ @atom:103 @atom:103_bAr_aAr_dAr_iAr } - replace{ @atom:104 @atom:104_bKr_aKr_dKr_iKr } - replace{ @atom:105 @atom:105_bXe_aXe_dXe_iXe } - replace{ @atom:106 @atom:106_bCH_aCH_dCH_iCH } - replace{ @atom:107 @atom:107_bCT_aCT_dCT_iCT } - replace{ @atom:108 @atom:108_bOS_aOS_dOS_iOS } - replace{ @atom:109 @atom:109_bC3_aC3_dC3_iC3 } - replace{ @atom:110 @atom:110_bC2_aC2_dC2_iC2 } - replace{ @atom:118 @atom:118_bC2_aC2_dC2_iC2 } - replace{ @atom:119 @atom:119_bCl_aCl_dCl_iCl } - replace{ @atom:120 @atom:120_bCH_aCH_dCH_iCH } - replace{ @atom:121 @atom:121_bCl_aCl_dCl_iCl } - replace{ @atom:122 @atom:122_bCT_aCT_dCT_iCT } - replace{ @atom:123 @atom:123_bCl_aCl_dCl_iCl } - replace{ @atom:124 @atom:124_bSZ_aSZ_dSZ_iSZ } - replace{ @atom:125 @atom:125_bOY_aOY_dOY_iOY } - replace{ @atom:126 @atom:126_bC3_aC3_dC3_iC3 } - replace{ @atom:127 @atom:127_bNT_aNT_dNT_iNT } - replace{ @atom:128 @atom:128_bH~_aH~_dH~_iH~ } - replace{ @atom:129 @atom:129_bO~_aO~_dO~_iO~ } - replace{ @atom:130 @atom:130_bN~_aN~_dN~_iN~ } - replace{ @atom:131 @atom:131_bC~_aC~_dC~_iC~ } - replace{ @atom:132 @atom:132_bC3_aC3_dC3_iC3 } - replace{ @atom:135 @atom:135_bCT_aCT_dCT_iCT } - replace{ @atom:136 @atom:136_bCT_aCT_dCT_iCT } - replace{ @atom:137 @atom:137_bCT_aCT_dCT_iCT } - replace{ @atom:138 @atom:138_bCT_aCT_dCT_iCT } - replace{ @atom:139 @atom:139_bCT_aCT_dCT_iCT } - replace{ @atom:140 @atom:140_bHC_aHC_dHC_iHC } - replace{ @atom:141 @atom:141_bCM_aCM_dCM_iCM } - replace{ @atom:142 @atom:142_bCM_aCM_dCM_iCM } - replace{ @atom:143 @atom:143_bCM_aCM_dCM_iCM } - replace{ @atom:144 @atom:144_bHC_aHC_dHC_iHC } - replace{ @atom:145 @atom:145_bCA_aCA_dCA_iCA } - replace{ @atom:146 @atom:146_bHA_aHA_dHA_iHA } - replace{ @atom:147 @atom:147_bCB_aCB_dCB_iCB } - replace{ @atom:148 @atom:148_bCT_aCT_dCT_iCT } - replace{ @atom:149 @atom:149_bCT_aCT_dCT_iCT } - replace{ @atom:150 @atom:150_bC=_aC=_dC=_iC= } - replace{ @atom:151 @atom:151_bCl_aCl_dCl_iCl } - replace{ @atom:152 @atom:152_bCT_aCT_dCT_iCT } - replace{ @atom:153 @atom:153_bHC_aHC_dHC_iHC } - replace{ @atom:154 @atom:154_bOH_aOH_dOH_iOH } - replace{ @atom:155 @atom:155_bHO_aHO_dHO_iHO } - replace{ @atom:156 @atom:156_bHC_aHC_dHC_iHC } - replace{ @atom:157 @atom:157_bCT_aCT_dCT_iCT } - replace{ @atom:158 @atom:158_bCT_aCT_dCT_iCT } - replace{ @atom:159 @atom:159_bCT_aCT_dCT_iCT } - replace{ @atom:160 @atom:160_bOH_aOH_dOH_iOH } - replace{ @atom:165 @atom:165_bCA_aCA_dCA_iCA } - replace{ @atom:166 @atom:166_bCA_aCA_dCA_iCA } - replace{ @atom:167 @atom:167_bOH_aOH_dOH_iOH } - replace{ @atom:168 @atom:168_bHO_aHO_dHO_iHO } - replace{ @atom:169 @atom:169_bOH_aOH_dOH_iOH } - replace{ @atom:170 @atom:170_bHO_aHO_dHO_iHO } - replace{ @atom:171 @atom:171_bOH_aOH_dOH_iOH } - replace{ @atom:172 @atom:172_bHO_aHO_dHO_iHO } - replace{ @atom:173 @atom:173_bCT_aCT_dCT_iCT } - replace{ @atom:174 @atom:174_bCT_aCT_dCT_iCT } - replace{ @atom:175 @atom:175_bCT_aCT_dCT_iCT } - replace{ @atom:176 @atom:176_bHC_aHC_dHC_iHC } - replace{ @atom:177 @atom:177_bOS_aOS_dOS_iOS } - replace{ @atom:178 @atom:178_bC=_aC=_dC=_iC= } - replace{ @atom:179 @atom:179_bOS_aOS_dOS_iOS } - replace{ @atom:180 @atom:180_bOS_aOS_dOS_iOS } - replace{ @atom:181 @atom:181_bCT_aCT_dCT_iCT } - replace{ @atom:182 @atom:182_bCT_aCT_dCT_iCT } - replace{ @atom:183 @atom:183_bCT_aCT_dCT_iCT } - replace{ @atom:184 @atom:184_bCT_aCT_dCT_iCT } - replace{ @atom:185 @atom:185_bHC_aHC_dHC_iHC } - replace{ @atom:186 @atom:186_bOS_aOS_dOS_iOS } - replace{ @atom:187 @atom:187_bOH_aOH_dOH_iOH } - replace{ @atom:188 @atom:188_bHO_aHO_dHO_iHO } - replace{ @atom:189 @atom:189_bCO_aCO_dCO_iCO } - replace{ @atom:190 @atom:190_bHC_aHC_dHC_iHC } - replace{ @atom:191 @atom:191_bCO_aCO_dCO_iCO } - replace{ @atom:192 @atom:192_bHC_aHC_dHC_iHC } - replace{ @atom:193 @atom:193_bCO_aCO_dCO_iCO } - replace{ @atom:194 @atom:194_bHC_aHC_dHC_iHC } - replace{ @atom:195 @atom:195_bCO_aCO_dCO_iCO } - replace{ @atom:196 @atom:196_bHC_aHC_dHC_iHC } - replace{ @atom:197 @atom:197_bCO_aCO_dCO_iCO } - replace{ @atom:198 @atom:198_bCO_aCO_dCO_iCO } - replace{ @atom:199 @atom:199_bCA_aCA_dCA_iCA } - replace{ @atom:200 @atom:200_bSH_aSH_dSH_iSH } - replace{ @atom:201 @atom:201_bSH_aSH_dSH_iSH } - replace{ @atom:202 @atom:202_bS~_aS~_dS~_iS~ } - replace{ @atom:203 @atom:203_bS~_aS~_dS~_iS~ } - replace{ @atom:204 @atom:204_bHS_aHS_dHS_iHS } - replace{ @atom:205 @atom:205_bHS_aHS_dHS_iHS } - replace{ @atom:206 @atom:206_bCT_aCT_dCT_iCT } - replace{ @atom:207 @atom:207_bCT_aCT_dCT_iCT } - replace{ @atom:208 @atom:208_bCT_aCT_dCT_iCT } - replace{ @atom:209 @atom:209_bCT_aCT_dCT_iCT } - replace{ @atom:210 @atom:210_bCT_aCT_dCT_iCT } - replace{ @atom:211 @atom:211_bCT_aCT_dCT_iCT } - replace{ @atom:212 @atom:212_bCT_aCT_dCT_iCT } - replace{ @atom:213 @atom:213_bCT_aCT_dCT_iCT } - replace{ @atom:214 @atom:214_bCT_aCT_dCT_iCT } - replace{ @atom:215 @atom:215_bCT_aCT_dCT_iCT } - replace{ @atom:216 @atom:216_bCT_aCT_dCT_iCT } - replace{ @atom:217 @atom:217_bCT_aCT_dCT_iCT } - replace{ @atom:218 @atom:218_bCT_aCT_dCT_iCT } - replace{ @atom:219 @atom:219_bCT_aCT_dCT_iCT } - replace{ @atom:220 @atom:220_bCT_aCT_dCT_iCT } - replace{ @atom:221 @atom:221_bCA_aCA_dCA_iCA } - replace{ @atom:222 @atom:222_bS~_aS~_dS~_iS~ } - replace{ @atom:223 @atom:223_bCT_aCT_dCT_iCT } - replace{ @atom:224 @atom:224_bCT_aCT_dCT_iCT } - replace{ @atom:225 @atom:225_bCT_aCT_dCT_iCT } - replace{ @atom:226 @atom:226_bCl_aCl_dCl_iCl } - replace{ @atom:227 @atom:227_bCM_aCM_dCM_iCM } - replace{ @atom:228 @atom:228_bCA_aCA_dCA_iCA } - replace{ @atom:229 @atom:229_bCT_aCT_dCT_iCT } - replace{ @atom:230 @atom:230_bCT_aCT_dCT_iCT } - replace{ @atom:231 @atom:231_bC~_aC~_dC~_iC~ } - replace{ @atom:232 @atom:232_bC~_aC~_dC~_iC~ } - replace{ @atom:233 @atom:233_bC~_aC~_dC~_iC~ } - replace{ @atom:234 @atom:234_bC~_aC~_dC~_iC~ } - replace{ @atom:235 @atom:235_bC~_aC~_dC~_iC~ } - replace{ @atom:236 @atom:236_bO~_aO~_dO~_iO~ } - replace{ @atom:237 @atom:237_bN~_aN~_dN~_iN~ } - replace{ @atom:238 @atom:238_bN~_aN~_dN~_iN~ } - replace{ @atom:239 @atom:239_bN~_aN~_dN~_iN~ } - replace{ @atom:240 @atom:240_bH~_aH~_dH~_iH~ } - replace{ @atom:241 @atom:241_bH~_aH~_dH~_iH~ } - replace{ @atom:242 @atom:242_bCT_aCT_dCT_iCT } - replace{ @atom:243 @atom:243_bCT_aCT_dCT_iCT } - replace{ @atom:244 @atom:244_bCT_aCT_dCT_iCT } - replace{ @atom:245 @atom:245_bCT_aCT_dCT_iCT } - replace{ @atom:246 @atom:246_bCT_aCT_dCT_iCT } - replace{ @atom:247 @atom:247_bC~_aC~_dC~_iC~ } - replace{ @atom:248 @atom:248_bO~_aO~_dO~_iO~ } - replace{ @atom:249 @atom:249_bN~_aN~_dN~_iN~ } - replace{ @atom:250 @atom:250_bH~_aH~_dH~_iH~ } - replace{ @atom:251 @atom:251_bN~_aN~_dN~_iN~ } - replace{ @atom:252 @atom:252_bC~_aC~_dC~_iC~ } - replace{ @atom:253 @atom:253_bO~_aO~_dO~_iO~ } - replace{ @atom:254 @atom:254_bH~_aH~_dH~_iH~ } - replace{ @atom:255 @atom:255_bHC_aHC_dHC_iHC } - replace{ @atom:256 @atom:256_bCT_aCT_dCT_iCT } - replace{ @atom:257 @atom:257_bCT_aCT_dCT_iCT } - replace{ @atom:258 @atom:258_bCT_aCT_dCT_iCT } - replace{ @atom:259 @atom:259_bCT_aCT_dCT_iCT } - replace{ @atom:260 @atom:260_bCA_aCA_dCA_iCA } - replace{ @atom:261 @atom:261_bCZ_aCZ_dCZ_iCZ } - replace{ @atom:262 @atom:262_bNZ_aNZ_dNZ_iNZ } - replace{ @atom:263 @atom:263_bCA_aCA_dCA_iCA } - replace{ @atom:264 @atom:264_bCl_aCl_dCl_iCl } - replace{ @atom:265 @atom:265_bN~_aN~_dN~_iN~ } - replace{ @atom:266 @atom:266_bCA_aCA_dCA_iCA } - replace{ @atom:267 @atom:267_bC~_aC~_dC~_iC~ } - replace{ @atom:268 @atom:268_bOH_aOH_dOH_iOH } - replace{ @atom:269 @atom:269_bO~_aO~_dO~_iO~ } - replace{ @atom:270 @atom:270_bHO_aHO_dHO_iHO } - replace{ @atom:271 @atom:271_bC~_aC~_dC~_iC~ } - replace{ @atom:272 @atom:272_bO2_aO2_dO2_iO2 } - replace{ @atom:273 @atom:273_bCT_aCT_dCT_iCT } - replace{ @atom:274 @atom:274_bCT_aCT_dCT_iCT } - replace{ @atom:275 @atom:275_bCT_aCT_dCT_iCT } - replace{ @atom:276 @atom:276_bCT_aCT_dCT_iCT } - replace{ @atom:277 @atom:277_bC~_aC~_dC~_iC~ } - replace{ @atom:278 @atom:278_bO~_aO~_dO~_iO~ } - replace{ @atom:279 @atom:279_bHC_aHC_dHC_iHC } - replace{ @atom:280 @atom:280_bC~_aC~_dC~_iC~ } - replace{ @atom:281 @atom:281_bO~_aO~_dO~_iO~ } - replace{ @atom:282 @atom:282_bHC_aHC_dHC_iHC } - replace{ @atom:283 @atom:283_bCT_aCT_dCT_iCT } - replace{ @atom:284 @atom:284_bCT_aCT_dCT_iCT } - replace{ @atom:285 @atom:285_bCT_aCT_dCT_iCT } - replace{ @atom:286 @atom:286_bN3_aN3_dN3_iN3 } - replace{ @atom:287 @atom:287_bN3_aN3_dN3_iN3 } - replace{ @atom:288 @atom:288_bN3_aN3_dN3_iN3 } - replace{ @atom:289 @atom:289_bH3_aH3_dH3_iH3 } - replace{ @atom:290 @atom:290_bH3_aH3_dH3_iH3 } - replace{ @atom:291 @atom:291_bCT_aCT_dCT_iCT } - replace{ @atom:292 @atom:292_bCT_aCT_dCT_iCT } - replace{ @atom:293 @atom:293_bCT_aCT_dCT_iCT } - replace{ @atom:294 @atom:294_bCT_aCT_dCT_iCT } - replace{ @atom:295 @atom:295_bCT_aCT_dCT_iCT } - replace{ @atom:296 @atom:296_bCT_aCT_dCT_iCT } - replace{ @atom:297 @atom:297_bCT_aCT_dCT_iCT } - replace{ @atom:298 @atom:298_bCT_aCT_dCT_iCT } - replace{ @atom:299 @atom:299_bCT_aCT_dCT_iCT } - replace{ @atom:300 @atom:300_bN2_aN2_dN2_iN2 } - replace{ @atom:301 @atom:301_bH3_aH3_dH3_iH3 } - replace{ @atom:302 @atom:302_bCA_aCA_dCA_iCA } - replace{ @atom:303 @atom:303_bN2_aN2_dN2_iN2 } - replace{ @atom:304 @atom:304_bH3_aH3_dH3_iH3 } - replace{ @atom:305 @atom:305_bCT_aCT_dCT_iCT } - replace{ @atom:306 @atom:306_bCT_aCT_dCT_iCT } - replace{ @atom:307 @atom:307_bCT_aCT_dCT_iCT } - replace{ @atom:308 @atom:308_bCT_aCT_dCT_iCT } - replace{ @atom:309 @atom:309_bN3_aN3_dN3_iN3 } - replace{ @atom:310 @atom:310_bH3_aH3_dH3_iH3 } - replace{ @atom:311 @atom:311_bNC_aNC_dNC_iNC } - replace{ @atom:312 @atom:312_bCA_aCA_dCA_iCA } - replace{ @atom:313 @atom:313_bN2_aN2_dN2_iN2 } - replace{ @atom:314 @atom:314_bH~_aH~_dH~_iH~ } - replace{ @atom:315 @atom:315_bCA_aCA_dCA_iCA } - replace{ @atom:316 @atom:316_bHA_aHA_dHA_iHA } - replace{ @atom:317 @atom:317_bCA_aCA_dCA_iCA } - replace{ @atom:318 @atom:318_bHA_aHA_dHA_iHA } - replace{ @atom:319 @atom:319_bNA_aNA_dNA_iNA } - replace{ @atom:320 @atom:320_bC~_aC~_dC~_iC~ } - replace{ @atom:321 @atom:321_bNA_aNA_dNA_iNA } - replace{ @atom:322 @atom:322_bC~_aC~_dC~_iC~ } - replace{ @atom:323 @atom:323_bCM_aCM_dCM_iCM } - replace{ @atom:324 @atom:324_bCM_aCM_dCM_iCM } - replace{ @atom:325 @atom:325_bH~_aH~_dH~_iH~ } - replace{ @atom:326 @atom:326_bO~_aO~_dO~_iO~ } - replace{ @atom:327 @atom:327_bH~_aH~_dH~_iH~ } - replace{ @atom:328 @atom:328_bO~_aO~_dO~_iO~ } - replace{ @atom:329 @atom:329_bHC_aHC_dHC_iHC } - replace{ @atom:330 @atom:330_bHC_aHC_dHC_iHC } - replace{ @atom:331 @atom:331_bCT_aCT_dCT_iCT } - replace{ @atom:332 @atom:332_bHC_aHC_dHC_iHC } - replace{ @atom:333 @atom:333_bNA_aNA_dNA_iNA } - replace{ @atom:334 @atom:334_bC~_aC~_dC~_iC~ } - replace{ @atom:335 @atom:335_bNC_aNC_dNC_iNC } - replace{ @atom:336 @atom:336_bCA_aCA_dCA_iCA } - replace{ @atom:337 @atom:337_bCM_aCM_dCM_iCM } - replace{ @atom:338 @atom:338_bCM_aCM_dCM_iCM } - replace{ @atom:339 @atom:339_bH~_aH~_dH~_iH~ } - replace{ @atom:340 @atom:340_bO~_aO~_dO~_iO~ } - replace{ @atom:341 @atom:341_bN2_aN2_dN2_iN2 } - replace{ @atom:342 @atom:342_bH~_aH~_dH~_iH~ } - replace{ @atom:343 @atom:343_bH~_aH~_dH~_iH~ } - replace{ @atom:344 @atom:344_bHC_aHC_dHC_iHC } - replace{ @atom:345 @atom:345_bHA_aHA_dHA_iHA } - replace{ @atom:346 @atom:346_bNC_aNC_dNC_iNC } - replace{ @atom:347 @atom:347_bCQ_aCQ_dCQ_iCQ } - replace{ @atom:348 @atom:348_bNC_aNC_dNC_iNC } - replace{ @atom:349 @atom:349_bCB_aCB_dCB_iCB } - replace{ @atom:350 @atom:350_bCB_aCB_dCB_iCB } - replace{ @atom:351 @atom:351_bCA_aCA_dCA_iCA } - replace{ @atom:352 @atom:352_bNB_aNB_dNB_iNB } - replace{ @atom:353 @atom:353_bCR_aCR_dCR_iCR } - replace{ @atom:354 @atom:354_bNA_aNA_dNA_iNA } - replace{ @atom:355 @atom:355_bHA_aHA_dHA_iHA } - replace{ @atom:356 @atom:356_bN2_aN2_dN2_iN2 } - replace{ @atom:357 @atom:357_bH~_aH~_dH~_iH~ } - replace{ @atom:358 @atom:358_bH~_aH~_dH~_iH~ } - replace{ @atom:359 @atom:359_bHA_aHA_dHA_iHA } - replace{ @atom:360 @atom:360_bH~_aH~_dH~_iH~ } - replace{ @atom:361 @atom:361_bNA_aNA_dNA_iNA } - replace{ @atom:362 @atom:362_bCA_aCA_dCA_iCA } - replace{ @atom:363 @atom:363_bNC_aNC_dNC_iNC } - replace{ @atom:364 @atom:364_bCB_aCB_dCB_iCB } - replace{ @atom:365 @atom:365_bCB_aCB_dCB_iCB } - replace{ @atom:366 @atom:366_bC~_aC~_dC~_iC~ } - replace{ @atom:367 @atom:367_bH~_aH~_dH~_iH~ } - replace{ @atom:368 @atom:368_bN2_aN2_dN2_iN2 } - replace{ @atom:369 @atom:369_bH~_aH~_dH~_iH~ } - replace{ @atom:370 @atom:370_bO~_aO~_dO~_iO~ } - replace{ @atom:371 @atom:371_bCT_aCT_dCT_iCT } - replace{ @atom:372 @atom:372_bHC_aHC_dHC_iHC } - replace{ @atom:373 @atom:373_bCT_aCT_dCT_iCT } - replace{ @atom:374 @atom:374_bHC_aHC_dHC_iHC } - replace{ @atom:375 @atom:375_bCT_aCT_dCT_iCT } - replace{ @atom:376 @atom:376_bHC_aHC_dHC_iHC } - replace{ @atom:377 @atom:377_bNA_aNA_dNA_iNA } - replace{ @atom:378 @atom:378_bC~_aC~_dC~_iC~ } - replace{ @atom:379 @atom:379_bNA_aNA_dNA_iNA } - replace{ @atom:380 @atom:380_bCA_aCA_dCA_iCA } - replace{ @atom:381 @atom:381_bCM_aCM_dCM_iCM } - replace{ @atom:382 @atom:382_bCM_aCM_dCM_iCM } - replace{ @atom:383 @atom:383_bH~_aH~_dH~_iH~ } - replace{ @atom:384 @atom:384_bO~_aO~_dO~_iO~ } - replace{ @atom:385 @atom:385_bH~_aH~_dH~_iH~ } - replace{ @atom:386 @atom:386_bN2_aN2_dN2_iN2 } - replace{ @atom:387 @atom:387_bH~_aH~_dH~_iH~ } - replace{ @atom:388 @atom:388_bH~_aH~_dH~_iH~ } - replace{ @atom:389 @atom:389_bHA_aHA_dHA_iHA } - replace{ @atom:390 @atom:390_bHA_aHA_dHA_iHA } - replace{ @atom:391 @atom:391_bCT_aCT_dCT_iCT } - replace{ @atom:392 @atom:392_bHC_aHC_dHC_iHC } - replace{ @atom:393 @atom:393_bP~_aP~_dP~_iP~ } - replace{ @atom:394 @atom:394_bO2_aO2_dO2_iO2 } - replace{ @atom:395 @atom:395_bOS_aOS_dOS_iOS } - replace{ @atom:396 @atom:396_bCT_aCT_dCT_iCT } - replace{ @atom:397 @atom:397_bCM_aCM_dCM_iCM } - replace{ @atom:398 @atom:398_bCl_aCl_dCl_iCl } - replace{ @atom:399 @atom:399_bCM_aCM_dCM_iCM } - replace{ @atom:400 @atom:400_bF~_aF~_dF~_iF~ } - replace{ @atom:401 @atom:401_bCl_aCl_dCl_iCl } - replace{ @atom:402 @atom:402_bBr_aBr_dBr_iBr } - replace{ @atom:403 @atom:403_bI~_aI~_dI~_iI~ } - replace{ @atom:405 @atom:405_bN3_aN3_dN3_iN3 } - replace{ @atom:406 @atom:406_bLi_aLi_dLi_iLi } - replace{ @atom:407 @atom:407_bNa_aNa_dNa_iNa } - replace{ @atom:408 @atom:408_bK~_aK~_dK~_iK~ } - replace{ @atom:409 @atom:409_bRb_aRb_dRb_iRb } - replace{ @atom:410 @atom:410_bCs_aCs_dCs_iCs } - replace{ @atom:411 @atom:411_bMg_aMg_dMg_iMg } - replace{ @atom:412 @atom:412_bCa_aCa_dCa_iCa } - replace{ @atom:413 @atom:413_bSr_aSr_dSr_iSr } - replace{ @atom:414 @atom:414_bBa_aBa_dBa_iBa } - replace{ @atom:415 @atom:415_bC3_aC3_dC3_iC3 } - replace{ @atom:416 @atom:416_bHC_aHC_dHC_iHC } - replace{ @atom:417 @atom:417_bSH_aSH_dSH_iSH } - replace{ @atom:418 @atom:418_bC3_aC3_dC3_iC3 } - replace{ @atom:419 @atom:419_bHC_aHC_dHC_iHC } - replace{ @atom:420 @atom:420_bOH_aOH_dOH_iOH } - replace{ @atom:421 @atom:421_bCT_aCT_dCT_iCT } - replace{ @atom:422 @atom:422_bHC_aHC_dHC_iHC } - replace{ @atom:423 @atom:423_bCZ_aCZ_dCZ_iCZ } - replace{ @atom:424 @atom:424_bNZ_aNZ_dNZ_iNZ } - replace{ @atom:425 @atom:425_bC3_aC3_dC3_iC3 } - replace{ @atom:426 @atom:426_bHC_aHC_dHC_iHC } - replace{ @atom:427 @atom:427_bNC_aNC_dNC_iNC } - replace{ @atom:428 @atom:428_bH~_aH~_dH~_iH~ } - replace{ @atom:429 @atom:429_bC3_aC3_dC3_iC3 } - replace{ @atom:430 @atom:430_bHC_aHC_dHC_iHC } - replace{ @atom:431 @atom:431_bCT_aCT_dCT_iCT } - replace{ @atom:432 @atom:432_bHC_aHC_dHC_iHC } - replace{ @atom:433 @atom:433_bLP_aLP_dLP_iLP } - replace{ @atom:434 @atom:434_bOH_aOH_dOH_iOH } - replace{ @atom:435 @atom:435_bHO_aHO_dHO_iHO } - replace{ @atom:436 @atom:436_bU~_aU~_dU~_iU~ } - replace{ @atom:437 @atom:437_bOU_aOU_dOU_iOU } - replace{ @atom:438 @atom:438_bCT_aCT_dCT_iCT } - replace{ @atom:439 @atom:439_bOS_aOS_dOS_iOS } - replace{ @atom:440 @atom:440_bP~_aP~_dP~_iP~ } - replace{ @atom:441 @atom:441_bO2_aO2_dO2_iO2 } - replace{ @atom:442 @atom:442_bOS_aOS_dOS_iOS } - replace{ @atom:443 @atom:443_bCT_aCT_dCT_iCT } - replace{ @atom:444 @atom:444_bHC_aHC_dHC_iHC } - replace{ @atom:445 @atom:445_bP~_aP~_dP~_iP~ } - replace{ @atom:446 @atom:446_bO2_aO2_dO2_iO2 } - replace{ @atom:447 @atom:447_bOS_aOS_dOS_iOS } - replace{ @atom:448 @atom:448_bCT_aCT_dCT_iCT } - replace{ @atom:449 @atom:449_bHC_aHC_dHC_iHC } - replace{ @atom:450 @atom:450_bP~_aP~_dP~_iP~ } - replace{ @atom:451 @atom:451_bO2_aO2_dO2_iO2 } - replace{ @atom:452 @atom:452_bOS_aOS_dOS_iOS } - replace{ @atom:453 @atom:453_bCT_aCT_dCT_iCT } - replace{ @atom:454 @atom:454_bHC_aHC_dHC_iHC } - replace{ @atom:455 @atom:455_bCT_aCT_dCT_iCT } - replace{ @atom:456 @atom:456_bHC_aHC_dHC_iHC } - replace{ @atom:457 @atom:457_bCA_aCA_dCA_iCA } - replace{ @atom:458 @atom:458_bCT_aCT_dCT_iCT } - replace{ @atom:459 @atom:459_bHC_aHC_dHC_iHC } - replace{ @atom:460 @atom:460_bCA_aCA_dCA_iCA } - replace{ @atom:461 @atom:461_bCT_aCT_dCT_iCT } - replace{ @atom:462 @atom:462_bHC_aHC_dHC_iHC } - replace{ @atom:463 @atom:463_bCA_aCA_dCA_iCA } - replace{ @atom:464 @atom:464_bCT_aCT_dCT_iCT } - replace{ @atom:465 @atom:465_bC~_aC~_dC~_iC~ } - replace{ @atom:466 @atom:466_bO~_aO~_dO~_iO~ } - replace{ @atom:467 @atom:467_bOS_aOS_dOS_iOS } - replace{ @atom:468 @atom:468_bCT_aCT_dCT_iCT } - replace{ @atom:469 @atom:469_bHC_aHC_dHC_iHC } - replace{ @atom:470 @atom:470_bC~_aC~_dC~_iC~ } - replace{ @atom:471 @atom:471_bC~_aC~_dC~_iC~ } - replace{ @atom:472 @atom:472_bCA_aCA_dCA_iCA } - replace{ @atom:473 @atom:473_bOS_aOS_dOS_iOS } - replace{ @atom:474 @atom:474_bSY_aSY_dSY_iSY } - replace{ @atom:475 @atom:475_bOY_aOY_dOY_iOY } - replace{ @atom:476 @atom:476_bCT_aCT_dCT_iCT } - replace{ @atom:477 @atom:477_bHC_aHC_dHC_iHC } - replace{ @atom:478 @atom:478_bN~_aN~_dN~_iN~ } - replace{ @atom:479 @atom:479_bH~_aH~_dH~_iH~ } - replace{ @atom:480 @atom:480_bN~_aN~_dN~_iN~ } - replace{ @atom:481 @atom:481_bH~_aH~_dH~_iH~ } - replace{ @atom:482 @atom:482_bCT_aCT_dCT_iCT } - replace{ @atom:483 @atom:483_bHC_aHC_dHC_iHC } - replace{ @atom:484 @atom:484_bCT_aCT_dCT_iCT } - replace{ @atom:485 @atom:485_bHC_aHC_dHC_iHC } - replace{ @atom:486 @atom:486_bCT_aCT_dCT_iCT } - replace{ @atom:487 @atom:487_bHC_aHC_dHC_iHC } - replace{ @atom:488 @atom:488_bCA_aCA_dCA_iCA } - replace{ @atom:489 @atom:489_bCA_aCA_dCA_iCA } - replace{ @atom:490 @atom:490_bCT_aCT_dCT_iCT } - replace{ @atom:491 @atom:491_bCT_aCT_dCT_iCT } - replace{ @atom:492 @atom:492_bCT_aCT_dCT_iCT } - replace{ @atom:493 @atom:493_bSY_aSY_dSY_iSY } - replace{ @atom:494 @atom:494_bOY_aOY_dOY_iOY } - replace{ @atom:495 @atom:495_bSZ_aSZ_dSZ_iSZ } - replace{ @atom:496 @atom:496_bSZ_aSZ_dSZ_iSZ } - replace{ @atom:497 @atom:497_bOY_aOY_dOY_iOY } - replace{ @atom:498 @atom:498_bCT_aCT_dCT_iCT } - replace{ @atom:499 @atom:499_bCT_aCT_dCT_iCT } - replace{ @atom:500 @atom:500_bCS_aCS_dCS_iCS } - replace{ @atom:501 @atom:501_bCB_aCB_dCB_iCB } - replace{ @atom:502 @atom:502_bCN_aCN_dCN_iCN } - replace{ @atom:503 @atom:503_bNA_aNA_dNA_iNA } - replace{ @atom:504 @atom:504_bH~_aH~_dH~_iH~ } - replace{ @atom:505 @atom:505_bCT_aCT_dCT_iCT } - replace{ @atom:506 @atom:506_bCR_aCR_dCR_iCR } - replace{ @atom:507 @atom:507_bCV_aCV_dCV_iCV } - replace{ @atom:508 @atom:508_bCW_aCW_dCW_iCW } - replace{ @atom:509 @atom:509_bCR_aCR_dCR_iCR } - replace{ @atom:510 @atom:510_bCX_aCX_dCX_iCX } - replace{ @atom:511 @atom:511_bNB_aNB_dNB_iNB } - replace{ @atom:512 @atom:512_bNA_aNA_dNA_iNA } - replace{ @atom:513 @atom:513_bH~_aH~_dH~_iH~ } - replace{ @atom:514 @atom:514_bCW_aCW_dCW_iCW } - replace{ @atom:515 @atom:515_bCT_aCT_dCT_iCT } - replace{ @atom:516 @atom:516_bCT_aCT_dCT_iCT } - replace{ @atom:517 @atom:517_bCM_aCM_dCM_iCM } - replace{ @atom:518 @atom:518_bCM_aCM_dCM_iCM } - replace{ @atom:519 @atom:519_bC!_aC!_dC!_iC! } - replace{ @atom:520 @atom:520_bNC_aNC_dNC_iNC } - replace{ @atom:521 @atom:521_bCA_aCA_dCA_iCA } - replace{ @atom:522 @atom:522_bCA_aCA_dCA_iCA } - replace{ @atom:523 @atom:523_bCA_aCA_dCA_iCA } - replace{ @atom:524 @atom:524_bHA_aHA_dHA_iHA } - replace{ @atom:525 @atom:525_bHA_aHA_dHA_iHA } - replace{ @atom:526 @atom:526_bHA_aHA_dHA_iHA } - replace{ @atom:527 @atom:527_bNC_aNC_dNC_iNC } - replace{ @atom:528 @atom:528_bCA_aCA_dCA_iCA } - replace{ @atom:529 @atom:529_bHA_aHA_dHA_iHA } - replace{ @atom:530 @atom:530_bNC_aNC_dNC_iNC } - replace{ @atom:531 @atom:531_bCQ_aCQ_dCQ_iCQ } - replace{ @atom:532 @atom:532_bCA_aCA_dCA_iCA } - replace{ @atom:533 @atom:533_bCA_aCA_dCA_iCA } - replace{ @atom:534 @atom:534_bHA_aHA_dHA_iHA } - replace{ @atom:535 @atom:535_bHA_aHA_dHA_iHA } - replace{ @atom:536 @atom:536_bHA_aHA_dHA_iHA } - replace{ @atom:537 @atom:537_bNC_aNC_dNC_iNC } - replace{ @atom:538 @atom:538_bCA_aCA_dCA_iCA } - replace{ @atom:539 @atom:539_bCA_aCA_dCA_iCA } - replace{ @atom:540 @atom:540_bHA_aHA_dHA_iHA } - replace{ @atom:541 @atom:541_bHA_aHA_dHA_iHA } - replace{ @atom:542 @atom:542_bNA_aNA_dNA_iNA } - replace{ @atom:543 @atom:543_bCW_aCW_dCW_iCW } - replace{ @atom:544 @atom:544_bCS_aCS_dCS_iCS } - replace{ @atom:545 @atom:545_bH~_aH~_dH~_iH~ } - replace{ @atom:546 @atom:546_bHA_aHA_dHA_iHA } - replace{ @atom:547 @atom:547_bHA_aHA_dHA_iHA } - replace{ @atom:548 @atom:548_bNA_aNA_dNA_iNA } - replace{ @atom:549 @atom:549_bNB_aNB_dNB_iNB } - replace{ @atom:550 @atom:550_bCU_aCU_dCU_iCU } - replace{ @atom:551 @atom:551_bCS_aCS_dCS_iCS } - replace{ @atom:552 @atom:552_bCW_aCW_dCW_iCW } - replace{ @atom:553 @atom:553_bH~_aH~_dH~_iH~ } - replace{ @atom:554 @atom:554_bHA_aHA_dHA_iHA } - replace{ @atom:555 @atom:555_bHA_aHA_dHA_iHA } - replace{ @atom:556 @atom:556_bHA_aHA_dHA_iHA } - replace{ @atom:557 @atom:557_bNA_aNA_dNA_iNA } - replace{ @atom:558 @atom:558_bCR_aCR_dCR_iCR } - replace{ @atom:559 @atom:559_bNB_aNB_dNB_iNB } - replace{ @atom:560 @atom:560_bCV_aCV_dCV_iCV } - replace{ @atom:561 @atom:561_bCW_aCW_dCW_iCW } - replace{ @atom:562 @atom:562_bH~_aH~_dH~_iH~ } - replace{ @atom:563 @atom:563_bHA_aHA_dHA_iHA } - replace{ @atom:564 @atom:564_bHA_aHA_dHA_iHA } - replace{ @atom:565 @atom:565_bHA_aHA_dHA_iHA } - replace{ @atom:566 @atom:566_bOA_aOA_dOA_iOA } - replace{ @atom:567 @atom:567_bCW_aCW_dCW_iCW } - replace{ @atom:568 @atom:568_bCS_aCS_dCS_iCS } - replace{ @atom:569 @atom:569_bHA_aHA_dHA_iHA } - replace{ @atom:570 @atom:570_bHA_aHA_dHA_iHA } - replace{ @atom:571 @atom:571_bOS_aOS_dOS_iOS } - replace{ @atom:572 @atom:572_bCR_aCR_dCR_iCR } - replace{ @atom:573 @atom:573_bNB_aNB_dNB_iNB } - replace{ @atom:574 @atom:574_bCV_aCV_dCV_iCV } - replace{ @atom:575 @atom:575_bCW_aCW_dCW_iCW } - replace{ @atom:576 @atom:576_bHA_aHA_dHA_iHA } - replace{ @atom:577 @atom:577_bHA_aHA_dHA_iHA } - replace{ @atom:578 @atom:578_bHA_aHA_dHA_iHA } - replace{ @atom:579 @atom:579_bOS_aOS_dOS_iOS } - replace{ @atom:580 @atom:580_bNB_aNB_dNB_iNB } - replace{ @atom:581 @atom:581_bCU_aCU_dCU_iCU } - replace{ @atom:582 @atom:582_bCS_aCS_dCS_iCS } - replace{ @atom:583 @atom:583_bCW_aCW_dCW_iCW } - replace{ @atom:584 @atom:584_bHA_aHA_dHA_iHA } - replace{ @atom:585 @atom:585_bHA_aHA_dHA_iHA } - replace{ @atom:586 @atom:586_bHA_aHA_dHA_iHA } - replace{ @atom:587 @atom:587_bNA_aNA_dNA_iNA } - replace{ @atom:588 @atom:588_bCW_aCW_dCW_iCW } - replace{ @atom:589 @atom:589_bCS_aCS_dCS_iCS } - replace{ @atom:590 @atom:590_bCA_aCA_dCA_iCA } - replace{ @atom:591 @atom:591_bCA_aCA_dCA_iCA } - replace{ @atom:592 @atom:592_bCA_aCA_dCA_iCA } - replace{ @atom:593 @atom:593_bCA_aCA_dCA_iCA } - replace{ @atom:594 @atom:594_bCW_aCW_dCW_iCW } - replace{ @atom:595 @atom:595_bCS_aCS_dCS_iCS } - replace{ @atom:596 @atom:596_bH~_aH~_dH~_iH~ } - replace{ @atom:597 @atom:597_bHA_aHA_dHA_iHA } - replace{ @atom:598 @atom:598_bHA_aHA_dHA_iHA } - replace{ @atom:599 @atom:599_bHA_aHA_dHA_iHA } - replace{ @atom:600 @atom:600_bHA_aHA_dHA_iHA } - replace{ @atom:601 @atom:601_bHA_aHA_dHA_iHA } - replace{ @atom:602 @atom:602_bHA_aHA_dHA_iHA } - replace{ @atom:603 @atom:603_bNC_aNC_dNC_iNC } - replace{ @atom:604 @atom:604_bCA_aCA_dCA_iCA } - replace{ @atom:605 @atom:605_bCA_aCA_dCA_iCA } - replace{ @atom:606 @atom:606_bCA_aCA_dCA_iCA } - replace{ @atom:607 @atom:607_bCA_aCA_dCA_iCA } - replace{ @atom:608 @atom:608_bCA_aCA_dCA_iCA } - replace{ @atom:609 @atom:609_bCA_aCA_dCA_iCA } - replace{ @atom:610 @atom:610_bCA_aCA_dCA_iCA } - replace{ @atom:611 @atom:611_bCA_aCA_dCA_iCA } - replace{ @atom:612 @atom:612_bCA_aCA_dCA_iCA } - replace{ @atom:613 @atom:613_bHA_aHA_dHA_iHA } - replace{ @atom:614 @atom:614_bHA_aHA_dHA_iHA } - replace{ @atom:615 @atom:615_bHA_aHA_dHA_iHA } - replace{ @atom:616 @atom:616_bHA_aHA_dHA_iHA } - replace{ @atom:617 @atom:617_bHA_aHA_dHA_iHA } - replace{ @atom:618 @atom:618_bHA_aHA_dHA_iHA } - replace{ @atom:619 @atom:619_bHA_aHA_dHA_iHA } - replace{ @atom:620 @atom:620_bNC_aNC_dNC_iNC } - replace{ @atom:621 @atom:621_bCQ_aCQ_dCQ_iCQ } - replace{ @atom:622 @atom:622_bNC_aNC_dNC_iNC } - replace{ @atom:623 @atom:623_bCB_aCB_dCB_iCB } - replace{ @atom:624 @atom:624_bCB_aCB_dCB_iCB } - replace{ @atom:625 @atom:625_bCA_aCA_dCA_iCA } - replace{ @atom:626 @atom:626_bNB_aNB_dNB_iNB } - replace{ @atom:627 @atom:627_bCR_aCR_dCR_iCR } - replace{ @atom:628 @atom:628_bNA_aNA_dNA_iNA } - replace{ @atom:629 @atom:629_bHA_aHA_dHA_iHA } - replace{ @atom:630 @atom:630_bHA_aHA_dHA_iHA } - replace{ @atom:631 @atom:631_bHA_aHA_dHA_iHA } - replace{ @atom:632 @atom:632_bH~_aH~_dH~_iH~ } - replace{ @atom:633 @atom:633_bSA_aSA_dSA_iSA } - replace{ @atom:634 @atom:634_bCR_aCR_dCR_iCR } - replace{ @atom:635 @atom:635_bNB_aNB_dNB_iNB } - replace{ @atom:636 @atom:636_bCV_aCV_dCV_iCV } - replace{ @atom:637 @atom:637_bCW_aCW_dCW_iCW } - replace{ @atom:638 @atom:638_bHA_aHA_dHA_iHA } - replace{ @atom:639 @atom:639_bHA_aHA_dHA_iHA } - replace{ @atom:640 @atom:640_bHA_aHA_dHA_iHA } - replace{ @atom:641 @atom:641_bNC_aNC_dNC_iNC } - replace{ @atom:642 @atom:642_bCQ_aCQ_dCQ_iCQ } - replace{ @atom:643 @atom:643_bHA_aHA_dHA_iHA } - replace{ @atom:644 @atom:644_bCA_aCA_dCA_iCA } - replace{ @atom:645 @atom:645_bCT_aCT_dCT_iCT } - replace{ @atom:646 @atom:646_bNC_aNC_dNC_iNC } - replace{ @atom:647 @atom:647_bCA_aCA_dCA_iCA } - replace{ @atom:648 @atom:648_bCA_aCA_dCA_iCA } - replace{ @atom:649 @atom:649_bCA_aCA_dCA_iCA } - replace{ @atom:650 @atom:650_bCA_aCA_dCA_iCA } - replace{ @atom:651 @atom:651_bCA_aCA_dCA_iCA } - replace{ @atom:652 @atom:652_bCA_aCA_dCA_iCA } - replace{ @atom:653 @atom:653_bHA_aHA_dHA_iHA } - replace{ @atom:654 @atom:654_bHA_aHA_dHA_iHA } - replace{ @atom:655 @atom:655_bHA_aHA_dHA_iHA } - replace{ @atom:656 @atom:656_bHA_aHA_dHA_iHA } - replace{ @atom:657 @atom:657_bNA_aNA_dNA_iNA } - replace{ @atom:658 @atom:658_bCR_aCR_dCR_iCR } - replace{ @atom:659 @atom:659_bNB_aNB_dNB_iNB } - replace{ @atom:660 @atom:660_bCV_aCV_dCV_iCV } - replace{ @atom:661 @atom:661_bCW_aCW_dCW_iCW } - replace{ @atom:662 @atom:662_bCT_aCT_dCT_iCT } - replace{ @atom:663 @atom:663_bHA_aHA_dHA_iHA } - replace{ @atom:664 @atom:664_bHA_aHA_dHA_iHA } - replace{ @atom:665 @atom:665_bHA_aHA_dHA_iHA } - replace{ @atom:666 @atom:666_bHC_aHC_dHC_iHC } - replace{ @atom:667 @atom:667_bCT_aCT_dCT_iCT } - replace{ @atom:668 @atom:668_bCT_aCT_dCT_iCT } - replace{ @atom:669 @atom:669_bCT_aCT_dCT_iCT } - replace{ @atom:670 @atom:670_bCT_aCT_dCT_iCT } - replace{ @atom:671 @atom:671_bCT_aCT_dCT_iCT } - replace{ @atom:672 @atom:672_bCT_aCT_dCT_iCT } - replace{ @atom:673 @atom:673_bCT_aCT_dCT_iCT } - replace{ @atom:674 @atom:674_bCT_aCT_dCT_iCT } - replace{ @atom:675 @atom:675_bCT_aCT_dCT_iCT } - replace{ @atom:676 @atom:676_bCT_aCT_dCT_iCT } - replace{ @atom:677 @atom:677_bCT_aCT_dCT_iCT } - replace{ @atom:678 @atom:678_bCT_aCT_dCT_iCT } - replace{ @atom:679 @atom:679_bCT_aCT_dCT_iCT } - replace{ @atom:680 @atom:680_bCT_aCT_dCT_iCT } - replace{ @atom:681 @atom:681_bCT_aCT_dCT_iCT } - replace{ @atom:682 @atom:682_bSH_aSH_dSH_iSH } - replace{ @atom:683 @atom:683_bHS_aHS_dHS_iHS } - replace{ @atom:684 @atom:684_bCA_aCA_dCA_iCA } - replace{ @atom:685 @atom:685_bC^_aC^_dC^_iC^ } - replace{ @atom:686 @atom:686_bN^_aN^_dN^_iN^ } - replace{ @atom:687 @atom:687_bCY_aCY_dCY_iCY } - replace{ @atom:688 @atom:688_bCY_aCY_dCY_iCY } - replace{ @atom:689 @atom:689_bCT_aCT_dCT_iCT } - replace{ @atom:690 @atom:690_bC!_aC!_dC!_iC! } - replace{ @atom:691 @atom:691_bC!_aC!_dC!_iC! } - replace{ @atom:692 @atom:692_bC!_aC!_dC!_iC! } - replace{ @atom:693 @atom:693_bC!_aC!_dC!_iC! } - replace{ @atom:694 @atom:694_bC!_aC!_dC!_iC! } - replace{ @atom:695 @atom:695_bC!_aC!_dC!_iC! } - replace{ @atom:696 @atom:696_bS~_aS~_dS~_iS~ } - replace{ @atom:697 @atom:697_bAc_aAc_dAc_iAc } - replace{ @atom:698 @atom:698_bTh_aTh_dTh_iTh } - replace{ @atom:699 @atom:699_bAm_aAm_dAm_iAm } - replace{ @atom:700 @atom:700_bC+_aC+_dC+_iC+ } - replace{ @atom:701 @atom:701_bCT_aCT_dCT_iCT } - replace{ @atom:702 @atom:702_bHC_aHC_dHC_iHC } - replace{ @atom:703 @atom:703_bLa_aLa_dLa_iLa } - replace{ @atom:704 @atom:704_bNd_aNd_dNd_iNd } - replace{ @atom:705 @atom:705_bEu_aEu_dEu_iEu } - replace{ @atom:706 @atom:706_bGd_aGd_dGd_iGd } - replace{ @atom:707 @atom:707_bYb_aYb_dYb_iYb } - replace{ @atom:708 @atom:708_bCM_aCM_dCM_iCM } - replace{ @atom:709 @atom:709_bCl_aCl_dCl_iCl } - replace{ @atom:710 @atom:710_bHC_aHC_dHC_iHC } - replace{ @atom:711 @atom:711_bCY_aCY_dCY_iCY } - replace{ @atom:712 @atom:712_bCY_aCY_dCY_iCY } - replace{ @atom:713 @atom:713_bCY_aCY_dCY_iCY } - replace{ @atom:714 @atom:714_bCY_aCY_dCY_iCY } - replace{ @atom:715 @atom:715_bCY_aCY_dCY_iCY } - replace{ @atom:716 @atom:716_bCY_aCY_dCY_iCY } - replace{ @atom:718 @atom:718_bCA_aCA_dCA_iCA } - replace{ @atom:719 @atom:719_bF~_aF~_dF~_iF~ } - replace{ @atom:720 @atom:720_bCA_aCA_dCA_iCA } - replace{ @atom:721 @atom:721_bF~_aF~_dF~_iF~ } - replace{ @atom:722 @atom:722_bBr_aBr_dBr_iBr } - replace{ @atom:723 @atom:723_bC2_aC2_dC2_iC2 } - replace{ @atom:724 @atom:724_bCA_aCA_dCA_iCA } - replace{ @atom:725 @atom:725_bCT_aCT_dCT_iCT } - replace{ @atom:726 @atom:726_bF~_aF~_dF~_iF~ } - replace{ @atom:727 @atom:727_bCA_aCA_dCA_iCA } - replace{ @atom:728 @atom:728_bF~_aF~_dF~_iF~ } - replace{ @atom:729 @atom:729_bCA_aCA_dCA_iCA } - replace{ @atom:730 @atom:730_bBr_aBr_dBr_iBr } - replace{ @atom:731 @atom:731_bCA_aCA_dCA_iCA } - replace{ @atom:732 @atom:732_bI~_aI~_dI~_iI~ } - replace{ @atom:733 @atom:733_bCY_aCY_dCY_iCY } - replace{ @atom:734 @atom:734_bSH_aSH_dSH_iSH } - replace{ @atom:735 @atom:735_bCA_aCA_dCA_iCA } - replace{ @atom:736 @atom:736_bCA_aCA_dCA_iCA } - replace{ @atom:737 @atom:737_bCA_aCA_dCA_iCA } - replace{ @atom:738 @atom:738_bCA_aCA_dCA_iCA } - replace{ @atom:739 @atom:739_bCA_aCA_dCA_iCA } - replace{ @atom:740 @atom:740_bHA_aHA_dHA_iHA } - replace{ @atom:741 @atom:741_bHA_aHA_dHA_iHA } - replace{ @atom:742 @atom:742_bCA_aCA_dCA_iCA } - replace{ @atom:743 @atom:743_bN2_aN2_dN2_iN2 } - replace{ @atom:744 @atom:744_bH~_aH~_dH~_iH~ } - replace{ @atom:745 @atom:745_bH~_aH~_dH~_iH~ } - replace{ @atom:746 @atom:746_bHA_aHA_dHA_iHA } - replace{ @atom:747 @atom:747_bCT_aCT_dCT_iCT } - replace{ @atom:748 @atom:748_bCT_aCT_dCT_iCT } - replace{ @atom:749 @atom:749_bNY_aNY_dNY_iNY } - replace{ @atom:750 @atom:750_bNC_aNC_dNC_iNC } - replace{ @atom:751 @atom:751_bNY_aNY_dNY_iNY } - replace{ @atom:752 @atom:752_bCA_aCA_dCA_iCA } - replace{ @atom:753 @atom:753_bNZ_aNZ_dNZ_iNZ } - replace{ @atom:754 @atom:754_bCZ_aCZ_dCZ_iCZ } - replace{ @atom:755 @atom:755_bCT_aCT_dCT_iCT } - replace{ @atom:756 @atom:756_bCT_aCT_dCT_iCT } - replace{ @atom:757 @atom:757_bCT_aCT_dCT_iCT } - replace{ @atom:758 @atom:758_bCT_aCT_dCT_iCT } - replace{ @atom:759 @atom:759_bHC_aHC_dHC_iHC } - replace{ @atom:760 @atom:760_bNO_aNO_dNO_iNO } - replace{ @atom:761 @atom:761_bON_aON_dON_iON } - replace{ @atom:762 @atom:762_bCT_aCT_dCT_iCT } - replace{ @atom:763 @atom:763_bHC_aHC_dHC_iHC } - replace{ @atom:764 @atom:764_bCT_aCT_dCT_iCT } - replace{ @atom:765 @atom:765_bCT_aCT_dCT_iCT } - replace{ @atom:766 @atom:766_bCT_aCT_dCT_iCT } - replace{ @atom:767 @atom:767_bNO_aNO_dNO_iNO } - replace{ @atom:768 @atom:768_bCA_aCA_dCA_iCA } - replace{ @atom:769 @atom:769_bCT_aCT_dCT_iCT } - replace{ @atom:770 @atom:770_bNC_aNC_dNC_iNC } - replace{ @atom:771 @atom:771_bO~_aO~_dO~_iO~ } - replace{ @atom:772 @atom:772_bC~_aC~_dC~_iC~ } - replace{ @atom:773 @atom:773_bOS_aOS_dOS_iOS } - replace{ @atom:774 @atom:774_bCT_aCT_dCT_iCT } - replace{ @atom:775 @atom:775_bCT_aCT_dCT_iCT } - replace{ @atom:776 @atom:776_bCT_aCT_dCT_iCT } - replace{ @atom:777 @atom:777_bHC_aHC_dHC_iHC } - replace{ @atom:778 @atom:778_bHC_aHC_dHC_iHC } - replace{ @atom:779 @atom:779_bHC_aHC_dHC_iHC } - replace{ @atom:780 @atom:780_bOS_aOS_dOS_iOS } - replace{ @atom:781 @atom:781_bP+_aP+_dP+_iP+ } - replace{ @atom:782 @atom:782_bCT_aCT_dCT_iCT } - replace{ @atom:783 @atom:783_bCT_aCT_dCT_iCT } - replace{ @atom:784 @atom:784_bHC_aHC_dHC_iHC } - replace{ @atom:785 @atom:785_bP~_aP~_dP~_iP~ } - replace{ @atom:786 @atom:786_bF~_aF~_dF~_iF~ } - replace{ @atom:787 @atom:787_bN~_aN~_dN~_iN~ } - replace{ @atom:788 @atom:788_bO~_aO~_dO~_iO~ } - replace{ @atom:789 @atom:789_bCT_aCT_dCT_iCT } - replace{ @atom:790 @atom:790_bCA_aCA_dCA_iCA } - replace{ @atom:791 @atom:791_bCF_aCF_dCF_iCF } - replace{ @atom:792 @atom:792_bF~_aF~_dF~_iF~ } - replace{ @atom:793 @atom:793_bCA_aCA_dCA_iCA } - replace{ @atom:794 @atom:794_bHC_aHC_dHC_iHC } - replace{ @atom:798 @atom:798_bCT_aCT_dCT_iCT } - replace{ @atom:799 @atom:799_bHC_aHC_dHC_iHC } - replace{ @atom:900 @atom:900_bNT_aNT_dNT_iNT } - replace{ @atom:901 @atom:901_bNT_aNT_dNT_iNT } - replace{ @atom:902 @atom:902_bNT_aNT_dNT_iNT } - replace{ @atom:903 @atom:903_bCT_aCT_dCT_iCT } - replace{ @atom:904 @atom:904_bCT_aCT_dCT_iCT } - replace{ @atom:905 @atom:905_bCT_aCT_dCT_iCT } - replace{ @atom:906 @atom:906_bCT_aCT_dCT_iCT } - replace{ @atom:907 @atom:907_bCT_aCT_dCT_iCT } - replace{ @atom:908 @atom:908_bCT_aCT_dCT_iCT } - replace{ @atom:909 @atom:909_bH~_aH~_dH~_iH~ } - replace{ @atom:910 @atom:910_bH~_aH~_dH~_iH~ } - replace{ @atom:911 @atom:911_bHC_aHC_dHC_iHC } - replace{ @atom:912 @atom:912_bCT_aCT_dCT_iCT } - replace{ @atom:913 @atom:913_bCT_aCT_dCT_iCT } - replace{ @atom:914 @atom:914_bCT_aCT_dCT_iCT } - replace{ @atom:915 @atom:915_bCT_aCT_dCT_iCT } - replace{ @atom:916 @atom:916_bCA_aCA_dCA_iCA } - replace{ @atom:917 @atom:917_bCA_aCA_dCA_iCA } - replace{ @atom:918 @atom:918_bCA_aCA_dCA_iCA } - replace{ @atom:919 @atom:919_bCT_aCT_dCT_iCT } - replace{ @atom:920 @atom:920_bCT_aCT_dCT_iCT } - replace{ @atom:921 @atom:921_bCT_aCT_dCT_iCT } - replace{ @atom:922 @atom:922_bCT_aCT_dCT_iCT } - replace{ @atom:923 @atom:923_bCT_aCT_dCT_iCT } - replace{ @atom:924 @atom:924_bCT_aCT_dCT_iCT } - replace{ @atom:925 @atom:925_bCZ_aCZ_dCZ_iCZ } - replace{ @atom:926 @atom:926_bHC_aHC_dHC_iHC } - replace{ @atom:927 @atom:927_bCT_aCT_dCT_iCT } - replace{ @atom:928 @atom:928_bCT_aCT_dCT_iCT } - replace{ @atom:929 @atom:929_bCT_aCT_dCT_iCT } - replace{ @atom:930 @atom:930_bCT_aCT_dCT_iCT } - replace{ @atom:931 @atom:931_bCO_aCO_dCO_iCO } - replace{ @atom:932 @atom:932_bCO_aCO_dCO_iCO } - replace{ @atom:933 @atom:933_bCO_aCO_dCO_iCO } - replace{ @atom:934 @atom:934_bOH_aOH_dOH_iOH } - replace{ @atom:935 @atom:935_bHO_aHO_dHO_iHO } - replace{ @atom:936 @atom:936_bN§_aN§_dN§_iN§ } - replace{ @atom:937 @atom:937_bN§_aN§_dN§_iN§ } - replace{ @atom:938 @atom:938_bN§_aN§_dN§_iN§ } - replace{ @atom:939 @atom:939_bCZ_aCZ_dCZ_iCZ } - replace{ @atom:940 @atom:940_bN3_aN3_dN3_iN3 } - replace{ @atom:941 @atom:941_bH3_aH3_dH3_iH3 } - replace{ @atom:942 @atom:942_bCT_aCT_dCT_iCT } - replace{ @atom:943 @atom:943_bCT_aCT_dCT_iCT } - replace{ @atom:944 @atom:944_bCT_aCT_dCT_iCT } - replace{ @atom:945 @atom:945_bCT_aCT_dCT_iCT } - replace{ @atom:946 @atom:946_bCW_aCW_dCW_iCW } - replace{ @atom:947 @atom:947_bCS_aCS_dCS_iCS } - replace{ @atom:948 @atom:948_bC!_aC!_dC!_iC! } - replace{ @atom:949 @atom:949_bC!_aC!_dC!_iC! } - replace{ @atom:950 @atom:950_bHC_aHC_dHC_iHC } - replace{ @atom:951 @atom:951_bCT_aCT_dCT_iCT } - replace{ @atom:952 @atom:952_bC~_aC~_dC~_iC~ } - replace{ @atom:953 @atom:953_bN3_aN3_dN3_iN3 } - replace{ @atom:954 @atom:954_bO2_aO2_dO2_iO2 } - replace{ @atom:955 @atom:955_bH3_aH3_dH3_iH3 } - replace{ @atom:956 @atom:956_bF~_aF~_dF~_iF~ } - replace{ @atom:957 @atom:957_bCT_aCT_dCT_iCT } - replace{ @atom:958 @atom:958_bHC_aHC_dHC_iHC } - replace{ @atom:959 @atom:959_bCT_aCT_dCT_iCT } - replace{ @atom:960 @atom:960_bCT_aCT_dCT_iCT } - replace{ @atom:961 @atom:961_bCF_aCF_dCF_iCF } - replace{ @atom:962 @atom:962_bCF_aCF_dCF_iCF } - replace{ @atom:963 @atom:963_bCF_aCF_dCF_iCF } - replace{ @atom:964 @atom:964_bCF_aCF_dCF_iCF } - replace{ @atom:965 @atom:965_bF~_aF~_dF~_iF~ } - replace{ @atom:966 @atom:966_bCT_aCT_dCT_iCT } - replace{ @atom:967 @atom:967_bHC_aHC_dHC_iHC } - replace{ @atom:968 @atom:968_bCT_aCT_dCT_iCT } - replace{ @atom:969 @atom:969_bCT_aCT_dCT_iCT } - replace{ @atom:970 @atom:970_bCl_aCl_dCl_iCl } - replace{ @atom:971 @atom:971_bCT_aCT_dCT_iCT } - replace{ @atom:972 @atom:972_bHC_aHC_dHC_iHC } - replace{ @atom:973 @atom:973_bCT_aCT_dCT_iCT } - replace{ @atom:974 @atom:974_bCT_aCT_dCT_iCT } - replace{ @atom:975 @atom:975_bBr_aBr_dBr_iBr } - replace{ @atom:976 @atom:976_bCT_aCT_dCT_iCT } - replace{ @atom:977 @atom:977_bHC_aHC_dHC_iHC } - replace{ @atom:978 @atom:978_bCT_aCT_dCT_iCT } - replace{ @atom:979 @atom:979_bCT_aCT_dCT_iCT } - replace{ @atom:980 @atom:980_bF~_aF~_dF~_iF~ } - replace{ @atom:981 @atom:981_bCl_aCl_dCl_iCl } - replace{ @atom:982 @atom:982_bBr_aBr_dBr_iBr } - replace{ @atom:983 @atom:983_bCA_aCA_dCA_iCA } - replace{ @atom:984 @atom:984_bOS_aOS_dOS_iOS } - replace{ @atom:985 @atom:985_bCT_aCT_dCT_iCT } - replace{ @atom:986 @atom:986_bF~_aF~_dF~_iF~ } - replace{ @atom:987 @atom:987_bN~_aN~_dN~_iN~ } - replace{ @atom:988 @atom:988_bCA_aCA_dCA_iCA } - replace{ @atom:989 @atom:989_bCT_aCT_dCT_iCT } - replace{ @atom:990 @atom:990_bC~_aC~_dC~_iC~ } - replace{ @atom:991 @atom:991_bC~_aC~_dC~_iC~ } - replace{ @atom:992 @atom:992_bO~_aO~_dO~_iO~ } - replace{ @atom:993 @atom:993_bN~_aN~_dN~_iN~ } - replace{ @atom:994 @atom:994_bH~_aH~_dH~_iH~ } - replace{ @atom:995 @atom:995_bOH_aOH_dOH_iOH } - replace{ @atom:996 @atom:996_bHO_aHO_dHO_iHO } - replace{ @atom:997 @atom:997_bCT_aCT_dCT_iCT } - replace{ @atom:998 @atom:998_bCT_aCT_dCT_iCT } - replace{ @atom:1000 @atom:1000_bC!_aC!_dC!_iC! } - replace{ @atom:1001 @atom:1001_bC!_aC!_dC!_iC! } - replace{ @atom:1002 @atom:1002_bC!_aC!_dC!_iC! } - replace{ @atom:1003 @atom:1003_bC!_aC!_dC!_iC! } - replace{ @atom:1004 @atom:1004_bCA_aCA_dCA_iCA } - replace{ @atom:1005 @atom:1005_bZn_aZn_dZn_iZn } - replace{ @atom:1006 @atom:1006_bXC_aXC_dXC_iXC } - replace{ @atom:1007 @atom:1007_bXB_aXB_dXB_iXB } - replace{ @atom:1008 @atom:1008_bXI_aXI_dXI_iXI } - replace{ @atom:1009 @atom:1009_bCA_aCA_dCA_iCA } - replace{ @atom:1010 @atom:1010_bCl_aCl_dCl_iCl } - replace{ @atom:1011 @atom:1011_bCT_aCT_dCT_iCT } - replace{ @atom:1012 @atom:1012_bCT_aCT_dCT_iCT } - replace{ @atom:1013 @atom:1013_bCT_aCT_dCT_iCT } - replace{ @atom:1014 @atom:1014_bI~_aI~_dI~_iI~ } - replace{ @atom:1015 @atom:1015_bHC_aHC_dHC_iHC } - replace{ @atom:1016 @atom:1016_bCA_aCA_dCA_iCA } - replace{ @atom:1017 @atom:1017_bBr_aBr_dBr_iBr } - replace{ @atom:1018 @atom:1018_bCA_aCA_dCA_iCA } - replace{ @atom:1019 @atom:1019_bI~_aI~_dI~_iI~ } - replace{ @atom:1021 @atom:1021_bN~_aN~_dN~_iN~ } - replace{ @atom:1022 @atom:1022_bCA_aCA_dCA_iCA } - replace{ @atom:1025 @atom:1025_bO^_aO^_dO^_iO^ } - replace{ @atom:1026 @atom:1026_bCY_aCY_dCY_iCY } - replace{ @atom:1027 @atom:1027_bCY_aCY_dCY_iCY } - replace{ @atom:1028 @atom:1028_bCY_aCY_dCY_iCY } - replace{ @atom:1029 @atom:1029_bHC_aHC_dHC_iHC } - replace{ @atom:1032 @atom:1032_bCA_aCA_dCA_iCA } - replace{ @atom:1033 @atom:1033_bN~_aN~_dN~_iN~ } - replace{ @atom:1034 @atom:1034_bCA_aCA_dCA_iCA } - replace{ @atom:1035 @atom:1035_bC~_aC~_dC~_iC~ } - replace{ @atom:1036 @atom:1036_bO~_aO~_dO~_iO~ } - replace{ @atom:1037 @atom:1037_bNM_aNM_dNM_iNM } - replace{ @atom:1038 @atom:1038_bCT_aCT_dCT_iCT } - replace{ @atom:1039 @atom:1039_bCT_aCT_dCT_iCT } - replace{ @atom:1040 @atom:1040_bCT_aCT_dCT_iCT } - replace{ @atom:1041 @atom:1041_bCT_aCT_dCT_iCT } - replace{ @atom:1042 @atom:1042_bHC_aHC_dHC_iHC } - replace{ @atom:1043 @atom:1043_bC~_aC~_dC~_iC~ } - replace{ @atom:1044 @atom:1044_bO~_aO~_dO~_iO~ } - replace{ @atom:1045 @atom:1045_bHC_aHC_dHC_iHC } - replace{ @atom:1049 @atom:1049_bCT_aCT_dCT_iCT } - replace{ @atom:1050 @atom:1050_bCT_aCT_dCT_iCT } - replace{ @atom:1051 @atom:1051_bCT_aCT_dCT_iCT } - replace{ @atom:1052 @atom:1052_bCT_aCT_dCT_iCT } - replace{ @atom:1053 @atom:1053_bCT_aCT_dCT_iCT } - replace{ @atom:1054 @atom:1054_bCT_aCT_dCT_iCT } - replace{ @atom:1055 @atom:1055_bCT_aCT_dCT_iCT } - replace{ @atom:1056 @atom:1056_bCT_aCT_dCT_iCT } - replace{ @atom:1057 @atom:1057_bCT_aCT_dCT_iCT } - replace{ @atom:1058 @atom:1058_bCT_aCT_dCT_iCT } - replace{ @atom:1060 @atom:1060_bSi_aSi_dSi_iSi } - replace{ @atom:1061 @atom:1061_bSi_aSi_dSi_iSi } - replace{ @atom:1062 @atom:1062_bSi_aSi_dSi_iSi } - replace{ @atom:1063 @atom:1063_bSi_aSi_dSi_iSi } - replace{ @atom:1064 @atom:1064_bH~_aH~_dH~_iH~ } - replace{ @atom:1065 @atom:1065_bCT_aCT_dCT_iCT } - replace{ @atom:1066 @atom:1066_bCT_aCT_dCT_iCT } - replace{ @atom:1067 @atom:1067_bCT_aCT_dCT_iCT } - replace{ @atom:1068 @atom:1068_bCT_aCT_dCT_iCT } - replace{ @atom:1069 @atom:1069_bCA_aCA_dCA_iCA } - replace{ @atom:1070 @atom:1070_bSi_aSi_dSi_iSi } - replace{ @atom:1071 @atom:1071_bSi_aSi_dSi_iSi } - replace{ @atom:1072 @atom:1072_bSi_aSi_dSi_iSi } - replace{ @atom:1073 @atom:1073_bOH_aOH_dOH_iOH } - replace{ @atom:1074 @atom:1074_bHO_aHO_dHO_iHO } - replace{ @atom:1075 @atom:1075_bSi_aSi_dSi_iSi } - replace{ @atom:1076 @atom:1076_bSi_aSi_dSi_iSi } - replace{ @atom:1077 @atom:1077_bSi_aSi_dSi_iSi } - replace{ @atom:1078 @atom:1078_bOS_aOS_dOS_iOS } - replace{ @atom:1079 @atom:1079_bSi_aSi_dSi_iSi } - replace{ @atom:1080 @atom:1080_bSi_aSi_dSi_iSi } - replace{ @atom:1081 @atom:1081_bSi_aSi_dSi_iSi } - replace{ @atom:1082 @atom:1082_bSi_aSi_dSi_iSi } - replace{ @atom:1083 @atom:1083_bSi_aSi_dSi_iSi } - replace{ @atom:1084 @atom:1084_bSi_aSi_dSi_iSi } - replace{ @atom:1096 @atom:1096_bCA_aCA_dCA_iCA } - replace{ @atom:1097 @atom:1097_bHA_aHA_dHA_iHA } - replace{ @atom:1098 @atom:1098_bCA_aCA_dCA_iCA } - replace{ @atom:1099 @atom:1099_bHA_aHA_dHA_iHA } - replace{ @atom:1100 @atom:1100_bF~_aF~_dF~_iF~ } - replace{ @atom:1101 @atom:1101_bCl_aCl_dCl_iCl } - replace{ @atom:1102 @atom:1102_bBr_aBr_dBr_iBr } - replace{ @atom:1103 @atom:1103_bI~_aI~_dI~_iI~ } - replace{ @atom:1106 @atom:1106_bLi_aLi_dLi_iLi } - replace{ @atom:1107 @atom:1107_bNa_aNa_dNa_iNa } - replace{ @atom:1108 @atom:1108_bK~_aK~_dK~_iK~ } - replace{ @atom:1109 @atom:1109_bRb_aRb_dRb_iRb } - replace{ @atom:1110 @atom:1110_bCs_aCs_dCs_iCs } - replace{ @atom:1111 @atom:1111_bMg_aMg_dMg_iMg } - replace{ @atom:1112 @atom:1112_bCa_aCa_dCa_iCa } - replace{ @atom:1113 @atom:1113_bSr_aSr_dSr_iSr } - replace{ @atom:1114 @atom:1114_bBa_aBa_dBa_iBa } - replace{ @atom:1120 @atom:1120_bCT_aCT_dCT_iCT } - replace{ @atom:1121 @atom:1121_bCT_aCT_dCT_iCT } - replace{ @atom:1122 @atom:1122_bCT_aCT_dCT_iCT } - replace{ @atom:1123 @atom:1123_bCT_aCT_dCT_iCT } - replace{ @atom:1124 @atom:1124_bHC_aHC_dHC_iHC } - replace{ @atom:1125 @atom:1125_bN3_aN3_dN3_iN3 } - replace{ @atom:1126 @atom:1126_bCA_aCA_dCA_iCA } - replace{ @atom:1127 @atom:1127_bN3_aN3_dN3_iN3 } - replace{ @atom:1128 @atom:1128_bCA_aCA_dCA_iCA } - replace{ @atom:1151 @atom:1151_bC|_aC|_dC|_iC| } - replace{ @atom:1152 @atom:1152_bC|_aC|_dC|_iC| } - replace{ @atom:1153 @atom:1153_bHC_aHC_dHC_iHC } - replace{ @atom:1154 @atom:1154_bCM_aCM_dCM_iCM } - replace{ @atom:1155 @atom:1155_bCM_aCM_dCM_iCM } - replace{ @atom:1156 @atom:1156_bCM_aCM_dCM_iCM } - replace{ @atom:1157 @atom:1157_bC°_aC°_dC°_iC° } - replace{ @atom:1158 @atom:1158_bC°_aC°_dC°_iC° } - replace{ @atom:1159 @atom:1159_bO~_aO~_dO~_iO~ } - replace{ @atom:1160 @atom:1160_bC°_aC°_dC°_iC° } - replace{ @atom:1161 @atom:1161_bO~_aO~_dO~_iO~ } - replace{ @atom:1200 @atom:1200_bCT_aCT_dCT_iCT } - replace{ @atom:1233 @atom:1233_bSA_aSA_dSA_iSA } - replace{ @atom:1234 @atom:1234_bCR_aCR_dCR_iCR } - replace{ @atom:1235 @atom:1235_bNB_aNB_dNB_iNB } - replace{ @atom:1236 @atom:1236_bCV_aCV_dCV_iCV } - replace{ @atom:1237 @atom:1237_bCW_aCW_dCW_iCW } - replace{ @atom:1239 @atom:1239_bHA_aHA_dHA_iHA } - replace{ @atom:1240 @atom:1240_bHA_aHA_dHA_iHA } - replace{ @atom:1260 @atom:1260_bCT_aCT_dCT_iCT } - replace{ @atom:1261 @atom:1261_bCT_aCT_dCT_iCT } - replace{ @atom:1262 @atom:1262_bOH_aOH_dOH_iOH } - replace{ @atom:1263 @atom:1263_bHO_aHO_dHO_iHO } - replace{ @atom:1264 @atom:1264_bF~_aF~_dF~_iF~ } - replace{ @atom:1265 @atom:1265_bHC_aHC_dHC_iHC } - replace{ @atom:1268 @atom:1268_bCY_aCY_dCY_iCY } - replace{ @atom:1269 @atom:1269_bCM_aCM_dCM_iCM } - replace{ @atom:1270 @atom:1270_bCY_aCY_dCY_iCY } - replace{ @atom:1271 @atom:1271_bCZ_aCZ_dCZ_iCZ } - replace{ @atom:9999 @atom:9999_btipO_atipO_dtipO_itipO } - replace{ @atom:9998 @atom:9998_btipH_atipH_dtipH_itipH } - replace{ @atom:9997 @atom:9997_btipO_atipO_dtipO_itipO } - replace{ @atom:9996 @atom:9996_btipH_atipH_dtipH_itipH } - replace{ @atom:9995 @atom:9995_btipM_atipM_dtipM_itipM } - replace{ @atom:9994 @atom:9994_btipO_atipO_dtipO_itipO } - replace{ @atom:9993 @atom:9993_btipH_atipH_dtipH_itipH } - replace{ @atom:9992 @atom:9992_btipL_atipL_dtipL_itipL } - replace{ @atom:9991 @atom:9991_bspcO_aspcO_dspcO_ispcO } - replace{ @atom:9989 @atom:9989_bspcO_aspcO_dspcO_ispcO } - replace{ @atom:9990 @atom:9990_bspcH_aspcH_dspcH_ispcH } - replace{ @atom:9988 @atom:9988_bspcH_aspcH_dspcH_ispcH } - replace{ @atom:9987 @atom:9987_bopcO_aopcO_dopcO_iopcO } - replace{ @atom:9986 @atom:9986_bopcH_aopcH_dopcH_iopcH } - replace{ @atom:9985 @atom:9985_bopcE_aopcE_dopcE_iopcE } - - - # --------------- Non-Bonded interactions: --------------------- - # https://docs.lammps.org/pair_lj.html - # Syntax: - # pair_coeff AtomType1 AtomType2 parameters... - - write_once("In Settings") { - pair_coeff @atom:1_bH~_aH~_dH~_iH~ @atom:1_bH~_aH~_dH~_iH~ 0.030 2.460 - pair_coeff @atom:2_bHe_aHe_dHe_iHe @atom:2_bHe_aHe_dHe_iHe 0.020 2.556 - pair_coeff @atom:3_bLi_aLi_dLi_iLi @atom:3_bLi_aLi_dLi_iLi 0.018 2.126 - pair_coeff @atom:4_bBe_aBe_dBe_iBe @atom:4_bBe_aBe_dBe_iBe 0.05 3.25 - pair_coeff @atom:5_bB~_aB~_dB~_iB~ @atom:5_bB~_aB~_dB~_iB~ 0.05 3.60 - pair_coeff @atom:6_bC~_aC~_dC~_iC~ @atom:6_bC~_aC~_dC~_iC~ 0.068 3.550 - pair_coeff @atom:7_bN~_aN~_dN~_iN~ @atom:7_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:8_bO~_aO~_dO~_iO~ @atom:8_bO~_aO~_dO~_iO~ 0.170 3.000 - pair_coeff @atom:9_bF~_aF~_dF~_iF~ @atom:9_bF~_aF~_dF~_iF~ 0.060 2.900 - pair_coeff @atom:10_bNe_aNe_dNe_iNe @atom:10_bNe_aNe_dNe_iNe 0.069 2.780 - pair_coeff @atom:11_bNa_aNa_dNa_iNa @atom:11_bNa_aNa_dNa_iNa 0.003 3.330 - pair_coeff @atom:12_bMg_aMg_dMg_iMg @atom:12_bMg_aMg_dMg_iMg 0.05 3.40 - pair_coeff @atom:13_bAl_aAl_dAl_iAl @atom:13_bAl_aAl_dAl_iAl 0.10 4.05 - pair_coeff @atom:14_bSi_aSi_dSi_iSi @atom:14_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:15_bP~_aP~_dP~_iP~ @atom:15_bP~_aP~_dP~_iP~ 0.200 3.740 - pair_coeff @atom:16_bS~_aS~_dS~_iS~ @atom:16_bS~_aS~_dS~_iS~ 0.355 3.600 - pair_coeff @atom:17_bCl_aCl_dCl_iCl @atom:17_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:18_bAr_aAr_dAr_iAr @atom:18_bAr_aAr_dAr_iAr 0.234 3.401 - pair_coeff @atom:20_bNe_aNe_dNe_iNe @atom:20_bNe_aNe_dNe_iNe 0.100 2.0 - pair_coeff @atom:35_bBr_aBr_dBr_iBr @atom:35_bBr_aBr_dBr_iBr 0.470 3.470 - pair_coeff @atom:53_bI~_aI~_dI~_iI~ @atom:53_bI~_aI~_dI~_iI~ 0.58 3.55 - pair_coeff @atom:54_bCT_aCT_dCT_iCT @atom:54_bCT_aCT_dCT_iCT 0.066 3.550 - pair_coeff @atom:55_bCT_aCT_dCT_iCT @atom:55_bCT_aCT_dCT_iCT 0.072 3.400 - pair_coeff @atom:56_bCT_aCT_dCT_iCT @atom:56_bCT_aCT_dCT_iCT 0.070 3.340 - pair_coeff @atom:57_bCT_aCT_dCT_iCT @atom:57_bCT_aCT_dCT_iCT 0.066 3.510 - pair_coeff @atom:58_bCT_aCT_dCT_iCT @atom:58_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:59_bCT_aCT_dCT_iCT @atom:59_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:60_bHC_aHC_dHC_iHC @atom:60_bHC_aHC_dHC_iHC 0.026 2.480 - pair_coeff @atom:61_bCT_aCT_dCT_iCT @atom:61_bCT_aCT_dCT_iCT 0.066 3.550 - pair_coeff @atom:62_bCT_aCT_dCT_iCT @atom:62_bCT_aCT_dCT_iCT 0.066 3.510 - pair_coeff @atom:63_bCT_aCT_dCT_iCT @atom:63_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:64_bCT_aCT_dCT_iCT @atom:64_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:66_bC4_aC4_dC4_iC4 @atom:66_bC4_aC4_dC4_iC4 0.294 3.730 - pair_coeff @atom:67_bC3_aC3_dC3_iC3 @atom:67_bC3_aC3_dC3_iC3 0.207 3.775 - pair_coeff @atom:68_bC3_aC3_dC3_iC3 @atom:68_bC3_aC3_dC3_iC3 0.175 3.905 - pair_coeff @atom:69_bC3_aC3_dC3_iC3 @atom:69_bC3_aC3_dC3_iC3 0.160 3.910 - pair_coeff @atom:70_bC3_aC3_dC3_iC3 @atom:70_bC3_aC3_dC3_iC3 0.145 3.960 - pair_coeff @atom:71_bC2_aC2_dC2_iC2 @atom:71_bC2_aC2_dC2_iC2 0.118 3.905 - pair_coeff @atom:72_bC9_aC9_dC9_iC9 @atom:72_bC9_aC9_dC9_iC9 0.140 3.850 - pair_coeff @atom:73_bCH_aCH_dCH_iCH @atom:73_bCH_aCH_dCH_iCH 0.080 3.850 - pair_coeff @atom:74_bC8_aC8_dC8_iC8 @atom:74_bC8_aC8_dC8_iC8 0.115 3.800 - pair_coeff @atom:75_bCD_aCD_dCD_iCD @atom:75_bCD_aCD_dCD_iCD 0.110 3.750 - pair_coeff @atom:76_bCT_aCT_dCT_iCT @atom:76_bCT_aCT_dCT_iCT 0.050 3.800 - pair_coeff @atom:77_bC7_aC7_dC7_iC7 @atom:77_bC7_aC7_dC7_iC7 0.105 3.750 - pair_coeff @atom:78_bOH_aOH_dOH_iOH @atom:78_bOH_aOH_dOH_iOH 0.170 3.070 - pair_coeff @atom:79_bHO_aHO_dHO_iHO @atom:79_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:80_bC3_aC3_dC3_iC3 @atom:80_bC3_aC3_dC3_iC3 0.207 3.775 - pair_coeff @atom:81_bC2_aC2_dC2_iC2 @atom:81_bC2_aC2_dC2_iC2 0.118 3.905 - pair_coeff @atom:82_bSH_aSH_dSH_iSH @atom:82_bSH_aSH_dSH_iSH 0.250 3.700 - pair_coeff @atom:83_bSH_aSH_dSH_iSH @atom:83_bSH_aSH_dSH_iSH 0.250 3.550 - pair_coeff @atom:84_bS~_aS~_dS~_iS~ @atom:84_bS~_aS~_dS~_iS~ 0.250 3.550 - pair_coeff @atom:85_bS~_aS~_dS~_iS~ @atom:85_bS~_aS~_dS~_iS~ 0.250 3.550 - pair_coeff @atom:86_bHS_aHS_dHS_iHS @atom:86_bHS_aHS_dHS_iHS 0.0 0.0 - pair_coeff @atom:87_bHS_aHS_dHS_iHS @atom:87_bHS_aHS_dHS_iHS 0.0 0.0 - pair_coeff @atom:88_bC3_aC3_dC3_iC3 @atom:88_bC3_aC3_dC3_iC3 0.207 3.775 - pair_coeff @atom:89_bC2_aC2_dC2_iC2 @atom:89_bC2_aC2_dC2_iC2 0.118 3.905 - pair_coeff @atom:90_bC3_aC3_dC3_iC3 @atom:90_bC3_aC3_dC3_iC3 0.170 3.800 - pair_coeff @atom:91_bC2_aC2_dC2_iC2 @atom:91_bC2_aC2_dC2_iC2 0.118 3.800 - pair_coeff @atom:92_bC3_aC3_dC3_iC3 @atom:92_bC3_aC3_dC3_iC3 0.170 3.800 - pair_coeff @atom:93_bC2_aC2_dC2_iC2 @atom:93_bC2_aC2_dC2_iC2 0.118 3.800 - pair_coeff @atom:94_bNZ_aNZ_dNZ_iNZ @atom:94_bNZ_aNZ_dNZ_iNZ 0.170 3.200 - pair_coeff @atom:95_bCZ_aCZ_dCZ_iCZ @atom:95_bCZ_aCZ_dCZ_iCZ 0.150 3.650 - pair_coeff @atom:96_bC3_aC3_dC3_iC3 @atom:96_bC3_aC3_dC3_iC3 0.207 3.775 - pair_coeff @atom:100_bDM_aDM_dDM_iDM @atom:100_bDM_aDM_dDM_iDM 0.0 0.0 - pair_coeff @atom:101_bHe_aHe_dHe_iHe @atom:101_bHe_aHe_dHe_iHe 0.020 2.556 - pair_coeff @atom:102_bNe_aNe_dNe_iNe @atom:102_bNe_aNe_dNe_iNe 0.069 2.780 - pair_coeff @atom:103_bAr_aAr_dAr_iAr @atom:103_bAr_aAr_dAr_iAr 0.2339 3.401 - pair_coeff @atom:104_bKr_aKr_dKr_iKr @atom:104_bKr_aKr_dKr_iKr 0.3170 3.624 - pair_coeff @atom:105_bXe_aXe_dXe_iXe @atom:105_bXe_aXe_dXe_iXe 0.4330 3.935 - pair_coeff @atom:106_bCH_aCH_dCH_iCH @atom:106_bCH_aCH_dCH_iCH 0.080 3.850 - pair_coeff @atom:107_bCT_aCT_dCT_iCT @atom:107_bCT_aCT_dCT_iCT 0.050 3.800 - pair_coeff @atom:108_bOS_aOS_dOS_iOS @atom:108_bOS_aOS_dOS_iOS 0.170 3.000 - pair_coeff @atom:109_bC3_aC3_dC3_iC3 @atom:109_bC3_aC3_dC3_iC3 0.170 3.800 - pair_coeff @atom:110_bC2_aC2_dC2_iC2 @atom:110_bC2_aC2_dC2_iC2 0.118 3.800 - pair_coeff @atom:118_bC2_aC2_dC2_iC2 @atom:118_bC2_aC2_dC2_iC2 0.118 3.800 - pair_coeff @atom:119_bCl_aCl_dCl_iCl @atom:119_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:120_bCH_aCH_dCH_iCH @atom:120_bCH_aCH_dCH_iCH 0.080 3.800 - pair_coeff @atom:121_bCl_aCl_dCl_iCl @atom:121_bCl_aCl_dCl_iCl 0.300 3.470 - pair_coeff @atom:122_bCT_aCT_dCT_iCT @atom:122_bCT_aCT_dCT_iCT 0.050 3.800 - pair_coeff @atom:123_bCl_aCl_dCl_iCl @atom:123_bCl_aCl_dCl_iCl 0.266 3.470 - pair_coeff @atom:124_bSZ_aSZ_dSZ_iSZ @atom:124_bSZ_aSZ_dSZ_iSZ 0.395 3.56 - pair_coeff @atom:125_bOY_aOY_dOY_iOY @atom:125_bOY_aOY_dOY_iOY 0.280 2.93 - pair_coeff @atom:126_bC3_aC3_dC3_iC3 @atom:126_bC3_aC3_dC3_iC3 0.160 3.81 - pair_coeff @atom:127_bNT_aNT_dNT_iNT @atom:127_bNT_aNT_dNT_iNT 0.170 3.42 - pair_coeff @atom:128_bH~_aH~_dH~_iH~ @atom:128_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:129_bO~_aO~_dO~_iO~ @atom:129_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:130_bN~_aN~_dN~_iN~ @atom:130_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:131_bC~_aC~_dC~_iC~ @atom:131_bC~_aC~_dC~_iC~ 0.115 3.800 - pair_coeff @atom:132_bC3_aC3_dC3_iC3 @atom:132_bC3_aC3_dC3_iC3 0.170 3.80 - pair_coeff @atom:135_bCT_aCT_dCT_iCT @atom:135_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:136_bCT_aCT_dCT_iCT @atom:136_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:137_bCT_aCT_dCT_iCT @atom:137_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:138_bCT_aCT_dCT_iCT @atom:138_bCT_aCT_dCT_iCT 0.060 3.570 - pair_coeff @atom:139_bCT_aCT_dCT_iCT @atom:139_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:140_bHC_aHC_dHC_iHC @atom:140_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:141_bCM_aCM_dCM_iCM @atom:141_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:142_bCM_aCM_dCM_iCM @atom:142_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:143_bCM_aCM_dCM_iCM @atom:143_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:144_bHC_aHC_dHC_iHC @atom:144_bHC_aHC_dHC_iHC 0.030 2.420 - pair_coeff @atom:145_bCA_aCA_dCA_iCA @atom:145_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:146_bHA_aHA_dHA_iHA @atom:146_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:147_bCB_aCB_dCB_iCB @atom:147_bCB_aCB_dCB_iCB 0.068 3.550 - pair_coeff @atom:148_bCT_aCT_dCT_iCT @atom:148_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:149_bCT_aCT_dCT_iCT @atom:149_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:150_bC=_aC=_dC=_iC= @atom:150_bC=_aC=_dC=_iC= 0.076 3.550 - pair_coeff @atom:151_bCl_aCl_dCl_iCl @atom:151_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:152_bCT_aCT_dCT_iCT @atom:152_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:153_bHC_aHC_dHC_iHC @atom:153_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:154_bOH_aOH_dOH_iOH @atom:154_bOH_aOH_dOH_iOH 0.170 3.120 - pair_coeff @atom:155_bHO_aHO_dHO_iHO @atom:155_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:156_bHC_aHC_dHC_iHC @atom:156_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:157_bCT_aCT_dCT_iCT @atom:157_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:158_bCT_aCT_dCT_iCT @atom:158_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:159_bCT_aCT_dCT_iCT @atom:159_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:160_bOH_aOH_dOH_iOH @atom:160_bOH_aOH_dOH_iOH 0.170 3.150 - pair_coeff @atom:165_bCA_aCA_dCA_iCA @atom:165_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:166_bCA_aCA_dCA_iCA @atom:166_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:167_bOH_aOH_dOH_iOH @atom:167_bOH_aOH_dOH_iOH 0.170 3.070 - pair_coeff @atom:168_bHO_aHO_dHO_iHO @atom:168_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:169_bOH_aOH_dOH_iOH @atom:169_bOH_aOH_dOH_iOH 0.170 3.070 - pair_coeff @atom:170_bHO_aHO_dHO_iHO @atom:170_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:171_bOH_aOH_dOH_iOH @atom:171_bOH_aOH_dOH_iOH 0.170 3.070 - pair_coeff @atom:172_bHO_aHO_dHO_iHO @atom:172_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:173_bCT_aCT_dCT_iCT @atom:173_bCT_aCT_dCT_iCT 0.066 3.510 - pair_coeff @atom:174_bCT_aCT_dCT_iCT @atom:174_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:175_bCT_aCT_dCT_iCT @atom:175_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:176_bHC_aHC_dHC_iHC @atom:176_bHC_aHC_dHC_iHC 0.026 2.480 - pair_coeff @atom:177_bOS_aOS_dOS_iOS @atom:177_bOS_aOS_dOS_iOS 0.140 2.900 - pair_coeff @atom:178_bC=_aC=_dC=_iC= @atom:178_bC=_aC=_dC=_iC= 0.076 3.550 - pair_coeff @atom:179_bOS_aOS_dOS_iOS @atom:179_bOS_aOS_dOS_iOS 0.140 2.900 - pair_coeff @atom:180_bOS_aOS_dOS_iOS @atom:180_bOS_aOS_dOS_iOS 0.120 2.900 - pair_coeff @atom:181_bCT_aCT_dCT_iCT @atom:181_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:182_bCT_aCT_dCT_iCT @atom:182_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:183_bCT_aCT_dCT_iCT @atom:183_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:184_bCT_aCT_dCT_iCT @atom:184_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:185_bHC_aHC_dHC_iHC @atom:185_bHC_aHC_dHC_iHC 0.026 2.480 - pair_coeff @atom:186_bOS_aOS_dOS_iOS @atom:186_bOS_aOS_dOS_iOS 0.140 2.900 - pair_coeff @atom:187_bOH_aOH_dOH_iOH @atom:187_bOH_aOH_dOH_iOH 0.170 3.070 - pair_coeff @atom:188_bHO_aHO_dHO_iHO @atom:188_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:189_bCO_aCO_dCO_iCO @atom:189_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:190_bHC_aHC_dHC_iHC @atom:190_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:191_bCO_aCO_dCO_iCO @atom:191_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:192_bHC_aHC_dHC_iHC @atom:192_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:193_bCO_aCO_dCO_iCO @atom:193_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:194_bHC_aHC_dHC_iHC @atom:194_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:195_bCO_aCO_dCO_iCO @atom:195_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:196_bHC_aHC_dHC_iHC @atom:196_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:197_bCO_aCO_dCO_iCO @atom:197_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:198_bCO_aCO_dCO_iCO @atom:198_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:199_bCA_aCA_dCA_iCA @atom:199_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:200_bSH_aSH_dSH_iSH @atom:200_bSH_aSH_dSH_iSH 0.425 3.600 - pair_coeff @atom:201_bSH_aSH_dSH_iSH @atom:201_bSH_aSH_dSH_iSH 0.250 3.700 - pair_coeff @atom:202_bS~_aS~_dS~_iS~ @atom:202_bS~_aS~_dS~_iS~ 0.355 3.600 - pair_coeff @atom:203_bS~_aS~_dS~_iS~ @atom:203_bS~_aS~_dS~_iS~ 0.355 3.600 - pair_coeff @atom:204_bHS_aHS_dHS_iHS @atom:204_bHS_aHS_dHS_iHS 0.0 0.0 - pair_coeff @atom:205_bHS_aHS_dHS_iHS @atom:205_bHS_aHS_dHS_iHS 0.0 0.0 - pair_coeff @atom:206_bCT_aCT_dCT_iCT @atom:206_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:207_bCT_aCT_dCT_iCT @atom:207_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:208_bCT_aCT_dCT_iCT @atom:208_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:209_bCT_aCT_dCT_iCT @atom:209_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:210_bCT_aCT_dCT_iCT @atom:210_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:211_bCT_aCT_dCT_iCT @atom:211_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:212_bCT_aCT_dCT_iCT @atom:212_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:213_bCT_aCT_dCT_iCT @atom:213_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:214_bCT_aCT_dCT_iCT @atom:214_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:215_bCT_aCT_dCT_iCT @atom:215_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:216_bCT_aCT_dCT_iCT @atom:216_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:217_bCT_aCT_dCT_iCT @atom:217_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:218_bCT_aCT_dCT_iCT @atom:218_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:219_bCT_aCT_dCT_iCT @atom:219_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:220_bCT_aCT_dCT_iCT @atom:220_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:221_bCA_aCA_dCA_iCA @atom:221_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:222_bS~_aS~_dS~_iS~ @atom:222_bS~_aS~_dS~_iS~ 0.355 3.600 - pair_coeff @atom:223_bCT_aCT_dCT_iCT @atom:223_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:224_bCT_aCT_dCT_iCT @atom:224_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:225_bCT_aCT_dCT_iCT @atom:225_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:226_bCl_aCl_dCl_iCl @atom:226_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:227_bCM_aCM_dCM_iCM @atom:227_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:228_bCA_aCA_dCA_iCA @atom:228_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:229_bCT_aCT_dCT_iCT @atom:229_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:230_bCT_aCT_dCT_iCT @atom:230_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:231_bC~_aC~_dC~_iC~ @atom:231_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:232_bC~_aC~_dC~_iC~ @atom:232_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:233_bC~_aC~_dC~_iC~ @atom:233_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:234_bC~_aC~_dC~_iC~ @atom:234_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:235_bC~_aC~_dC~_iC~ @atom:235_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:236_bO~_aO~_dO~_iO~ @atom:236_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:237_bN~_aN~_dN~_iN~ @atom:237_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:238_bN~_aN~_dN~_iN~ @atom:238_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:239_bN~_aN~_dN~_iN~ @atom:239_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:240_bH~_aH~_dH~_iH~ @atom:240_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:241_bH~_aH~_dH~_iH~ @atom:241_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:242_bCT_aCT_dCT_iCT @atom:242_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:243_bCT_aCT_dCT_iCT @atom:243_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:244_bCT_aCT_dCT_iCT @atom:244_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:245_bCT_aCT_dCT_iCT @atom:245_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:246_bCT_aCT_dCT_iCT @atom:246_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:247_bC~_aC~_dC~_iC~ @atom:247_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:248_bO~_aO~_dO~_iO~ @atom:248_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:249_bN~_aN~_dN~_iN~ @atom:249_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:250_bH~_aH~_dH~_iH~ @atom:250_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:251_bN~_aN~_dN~_iN~ @atom:251_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:252_bC~_aC~_dC~_iC~ @atom:252_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:253_bO~_aO~_dO~_iO~ @atom:253_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:254_bH~_aH~_dH~_iH~ @atom:254_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:255_bHC_aHC_dHC_iHC @atom:255_bHC_aHC_dHC_iHC 0.020 2.500 - pair_coeff @atom:256_bCT_aCT_dCT_iCT @atom:256_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:257_bCT_aCT_dCT_iCT @atom:257_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:258_bCT_aCT_dCT_iCT @atom:258_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:259_bCT_aCT_dCT_iCT @atom:259_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:260_bCA_aCA_dCA_iCA @atom:260_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:261_bCZ_aCZ_dCZ_iCZ @atom:261_bCZ_aCZ_dCZ_iCZ 0.150 3.650 - pair_coeff @atom:262_bNZ_aNZ_dNZ_iNZ @atom:262_bNZ_aNZ_dNZ_iNZ 0.170 3.200 - pair_coeff @atom:263_bCA_aCA_dCA_iCA @atom:263_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:264_bCl_aCl_dCl_iCl @atom:264_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:265_bN~_aN~_dN~_iN~ @atom:265_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:266_bCA_aCA_dCA_iCA @atom:266_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:267_bC~_aC~_dC~_iC~ @atom:267_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:268_bOH_aOH_dOH_iOH @atom:268_bOH_aOH_dOH_iOH 0.170 3.000 - pair_coeff @atom:269_bO~_aO~_dO~_iO~ @atom:269_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:270_bHO_aHO_dHO_iHO @atom:270_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:271_bC~_aC~_dC~_iC~ @atom:271_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:272_bO2_aO2_dO2_iO2 @atom:272_bO2_aO2_dO2_iO2 0.210 2.960 - pair_coeff @atom:273_bCT_aCT_dCT_iCT @atom:273_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:274_bCT_aCT_dCT_iCT @atom:274_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:275_bCT_aCT_dCT_iCT @atom:275_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:276_bCT_aCT_dCT_iCT @atom:276_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:277_bC~_aC~_dC~_iC~ @atom:277_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:278_bO~_aO~_dO~_iO~ @atom:278_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:279_bHC_aHC_dHC_iHC @atom:279_bHC_aHC_dHC_iHC 0.030 2.420 - pair_coeff @atom:280_bC~_aC~_dC~_iC~ @atom:280_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:281_bO~_aO~_dO~_iO~ @atom:281_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:282_bHC_aHC_dHC_iHC @atom:282_bHC_aHC_dHC_iHC 0.015 2.420 - pair_coeff @atom:283_bCT_aCT_dCT_iCT @atom:283_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:284_bCT_aCT_dCT_iCT @atom:284_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:285_bCT_aCT_dCT_iCT @atom:285_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:286_bN3_aN3_dN3_iN3 @atom:286_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:287_bN3_aN3_dN3_iN3 @atom:287_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:288_bN3_aN3_dN3_iN3 @atom:288_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:289_bH3_aH3_dH3_iH3 @atom:289_bH3_aH3_dH3_iH3 0.0 0.0 - pair_coeff @atom:290_bH3_aH3_dH3_iH3 @atom:290_bH3_aH3_dH3_iH3 0.0 0.0 - pair_coeff @atom:291_bCT_aCT_dCT_iCT @atom:291_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:292_bCT_aCT_dCT_iCT @atom:292_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:293_bCT_aCT_dCT_iCT @atom:293_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:294_bCT_aCT_dCT_iCT @atom:294_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:295_bCT_aCT_dCT_iCT @atom:295_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:296_bCT_aCT_dCT_iCT @atom:296_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:297_bCT_aCT_dCT_iCT @atom:297_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:298_bCT_aCT_dCT_iCT @atom:298_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:299_bCT_aCT_dCT_iCT @atom:299_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:300_bN2_aN2_dN2_iN2 @atom:300_bN2_aN2_dN2_iN2 0.170 3.250 - pair_coeff @atom:301_bH3_aH3_dH3_iH3 @atom:301_bH3_aH3_dH3_iH3 0.0 0.0 - pair_coeff @atom:302_bCA_aCA_dCA_iCA @atom:302_bCA_aCA_dCA_iCA 0.050 3.550 - pair_coeff @atom:303_bN2_aN2_dN2_iN2 @atom:303_bN2_aN2_dN2_iN2 0.170 3.250 - pair_coeff @atom:304_bH3_aH3_dH3_iH3 @atom:304_bH3_aH3_dH3_iH3 0.0 0.0 - pair_coeff @atom:305_bCT_aCT_dCT_iCT @atom:305_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:306_bCT_aCT_dCT_iCT @atom:306_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:307_bCT_aCT_dCT_iCT @atom:307_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:308_bCT_aCT_dCT_iCT @atom:308_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:309_bN3_aN3_dN3_iN3 @atom:309_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:310_bH3_aH3_dH3_iH3 @atom:310_bH3_aH3_dH3_iH3 0.0 0.0 - pair_coeff @atom:311_bNC_aNC_dNC_iNC @atom:311_bNC_aNC_dNC_iNC 0.17 3.25 - pair_coeff @atom:312_bCA_aCA_dCA_iCA @atom:312_bCA_aCA_dCA_iCA 0.08 3.50 - pair_coeff @atom:313_bN2_aN2_dN2_iN2 @atom:313_bN2_aN2_dN2_iN2 0.17 3.25 - pair_coeff @atom:314_bH~_aH~_dH~_iH~ @atom:314_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:315_bCA_aCA_dCA_iCA @atom:315_bCA_aCA_dCA_iCA 0.08 3.50 - pair_coeff @atom:316_bHA_aHA_dHA_iHA @atom:316_bHA_aHA_dHA_iHA 0.05 2.50 - pair_coeff @atom:317_bCA_aCA_dCA_iCA @atom:317_bCA_aCA_dCA_iCA 0.08 3.50 - pair_coeff @atom:318_bHA_aHA_dHA_iHA @atom:318_bHA_aHA_dHA_iHA 0.05 2.50 - pair_coeff @atom:319_bNA_aNA_dNA_iNA @atom:319_bNA_aNA_dNA_iNA 0.17 3.25 - pair_coeff @atom:320_bC~_aC~_dC~_iC~ @atom:320_bC~_aC~_dC~_iC~ 0.105 3.75 - pair_coeff @atom:321_bNA_aNA_dNA_iNA @atom:321_bNA_aNA_dNA_iNA 0.17 3.25 - pair_coeff @atom:322_bC~_aC~_dC~_iC~ @atom:322_bC~_aC~_dC~_iC~ 0.105 3.75 - pair_coeff @atom:323_bCM_aCM_dCM_iCM @atom:323_bCM_aCM_dCM_iCM 0.08 3.50 - pair_coeff @atom:324_bCM_aCM_dCM_iCM @atom:324_bCM_aCM_dCM_iCM 0.08 3.50 - pair_coeff @atom:325_bH~_aH~_dH~_iH~ @atom:325_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:326_bO~_aO~_dO~_iO~ @atom:326_bO~_aO~_dO~_iO~ 0.210 2.96 - pair_coeff @atom:327_bH~_aH~_dH~_iH~ @atom:327_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:328_bO~_aO~_dO~_iO~ @atom:328_bO~_aO~_dO~_iO~ 0.210 2.96 - pair_coeff @atom:329_bHC_aHC_dHC_iHC @atom:329_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:330_bHC_aHC_dHC_iHC @atom:330_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:331_bCT_aCT_dCT_iCT @atom:331_bCT_aCT_dCT_iCT 0.08 3.50 - pair_coeff @atom:332_bHC_aHC_dHC_iHC @atom:332_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:333_bNA_aNA_dNA_iNA @atom:333_bNA_aNA_dNA_iNA 0.17 3.25 - pair_coeff @atom:334_bC~_aC~_dC~_iC~ @atom:334_bC~_aC~_dC~_iC~ 0.105 3.75 - pair_coeff @atom:335_bNC_aNC_dNC_iNC @atom:335_bNC_aNC_dNC_iNC 0.17 3.25 - pair_coeff @atom:336_bCA_aCA_dCA_iCA @atom:336_bCA_aCA_dCA_iCA 0.08 3.50 - pair_coeff @atom:337_bCM_aCM_dCM_iCM @atom:337_bCM_aCM_dCM_iCM 0.08 3.50 - pair_coeff @atom:338_bCM_aCM_dCM_iCM @atom:338_bCM_aCM_dCM_iCM 0.08 3.50 - pair_coeff @atom:339_bH~_aH~_dH~_iH~ @atom:339_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:340_bO~_aO~_dO~_iO~ @atom:340_bO~_aO~_dO~_iO~ 0.21 2.96 - pair_coeff @atom:341_bN2_aN2_dN2_iN2 @atom:341_bN2_aN2_dN2_iN2 0.17 3.25 - pair_coeff @atom:342_bH~_aH~_dH~_iH~ @atom:342_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:343_bH~_aH~_dH~_iH~ @atom:343_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:344_bHC_aHC_dHC_iHC @atom:344_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:345_bHA_aHA_dHA_iHA @atom:345_bHA_aHA_dHA_iHA 0.05 2.50 - pair_coeff @atom:346_bNC_aNC_dNC_iNC @atom:346_bNC_aNC_dNC_iNC 0.17 3.25 - pair_coeff @atom:347_bCQ_aCQ_dCQ_iCQ @atom:347_bCQ_aCQ_dCQ_iCQ 0.08 3.50 - pair_coeff @atom:348_bNC_aNC_dNC_iNC @atom:348_bNC_aNC_dNC_iNC 0.17 3.25 - pair_coeff @atom:349_bCB_aCB_dCB_iCB @atom:349_bCB_aCB_dCB_iCB 0.08 3.50 - pair_coeff @atom:350_bCB_aCB_dCB_iCB @atom:350_bCB_aCB_dCB_iCB 0.08 3.50 - pair_coeff @atom:351_bCA_aCA_dCA_iCA @atom:351_bCA_aCA_dCA_iCA 0.08 3.50 - pair_coeff @atom:352_bNB_aNB_dNB_iNB @atom:352_bNB_aNB_dNB_iNB 0.17 3.25 - pair_coeff @atom:353_bCR_aCR_dCR_iCR @atom:353_bCR_aCR_dCR_iCR 0.08 3.50 - pair_coeff @atom:354_bNA_aNA_dNA_iNA @atom:354_bNA_aNA_dNA_iNA 0.17 3.25 - pair_coeff @atom:355_bHA_aHA_dHA_iHA @atom:355_bHA_aHA_dHA_iHA 0.05 2.50 - pair_coeff @atom:356_bN2_aN2_dN2_iN2 @atom:356_bN2_aN2_dN2_iN2 0.17 3.25 - pair_coeff @atom:357_bH~_aH~_dH~_iH~ @atom:357_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:358_bH~_aH~_dH~_iH~ @atom:358_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:359_bHA_aHA_dHA_iHA @atom:359_bHA_aHA_dHA_iHA 0.05 2.50 - pair_coeff @atom:360_bH~_aH~_dH~_iH~ @atom:360_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:361_bNA_aNA_dNA_iNA @atom:361_bNA_aNA_dNA_iNA 0.17 3.25 - pair_coeff @atom:362_bCA_aCA_dCA_iCA @atom:362_bCA_aCA_dCA_iCA 0.08 3.50 - pair_coeff @atom:363_bNC_aNC_dNC_iNC @atom:363_bNC_aNC_dNC_iNC 0.17 3.25 - pair_coeff @atom:364_bCB_aCB_dCB_iCB @atom:364_bCB_aCB_dCB_iCB 0.08 3.50 - pair_coeff @atom:365_bCB_aCB_dCB_iCB @atom:365_bCB_aCB_dCB_iCB 0.08 3.50 - pair_coeff @atom:366_bC~_aC~_dC~_iC~ @atom:366_bC~_aC~_dC~_iC~ 0.105 3.75 - pair_coeff @atom:367_bH~_aH~_dH~_iH~ @atom:367_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:368_bN2_aN2_dN2_iN2 @atom:368_bN2_aN2_dN2_iN2 0.17 3.25 - pair_coeff @atom:369_bH~_aH~_dH~_iH~ @atom:369_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:370_bO~_aO~_dO~_iO~ @atom:370_bO~_aO~_dO~_iO~ 0.21 2.96 - pair_coeff @atom:371_bCT_aCT_dCT_iCT @atom:371_bCT_aCT_dCT_iCT 0.08 3.50 - pair_coeff @atom:372_bHC_aHC_dHC_iHC @atom:372_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:373_bCT_aCT_dCT_iCT @atom:373_bCT_aCT_dCT_iCT 0.08 3.50 - pair_coeff @atom:374_bHC_aHC_dHC_iHC @atom:374_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:375_bCT_aCT_dCT_iCT @atom:375_bCT_aCT_dCT_iCT 0.08 3.50 - pair_coeff @atom:376_bHC_aHC_dHC_iHC @atom:376_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:377_bNA_aNA_dNA_iNA @atom:377_bNA_aNA_dNA_iNA 0.17 3.25 - pair_coeff @atom:378_bC~_aC~_dC~_iC~ @atom:378_bC~_aC~_dC~_iC~ 0.105 3.75 - pair_coeff @atom:379_bNA_aNA_dNA_iNA @atom:379_bNA_aNA_dNA_iNA 0.17 3.25 - pair_coeff @atom:380_bCA_aCA_dCA_iCA @atom:380_bCA_aCA_dCA_iCA 0.08 3.50 - pair_coeff @atom:381_bCM_aCM_dCM_iCM @atom:381_bCM_aCM_dCM_iCM 0.08 3.50 - pair_coeff @atom:382_bCM_aCM_dCM_iCM @atom:382_bCM_aCM_dCM_iCM 0.08 3.50 - pair_coeff @atom:383_bH~_aH~_dH~_iH~ @atom:383_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:384_bO~_aO~_dO~_iO~ @atom:384_bO~_aO~_dO~_iO~ 0.21 2.96 - pair_coeff @atom:385_bH~_aH~_dH~_iH~ @atom:385_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:386_bN2_aN2_dN2_iN2 @atom:386_bN2_aN2_dN2_iN2 0.17 3.25 - pair_coeff @atom:387_bH~_aH~_dH~_iH~ @atom:387_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:388_bH~_aH~_dH~_iH~ @atom:388_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:389_bHA_aHA_dHA_iHA @atom:389_bHA_aHA_dHA_iHA 0.05 2.50 - pair_coeff @atom:390_bHA_aHA_dHA_iHA @atom:390_bHA_aHA_dHA_iHA 0.05 2.50 - pair_coeff @atom:391_bCT_aCT_dCT_iCT @atom:391_bCT_aCT_dCT_iCT 0.08 3.50 - pair_coeff @atom:392_bHC_aHC_dHC_iHC @atom:392_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:393_bP~_aP~_dP~_iP~ @atom:393_bP~_aP~_dP~_iP~ 0.200 3.740 - pair_coeff @atom:394_bO2_aO2_dO2_iO2 @atom:394_bO2_aO2_dO2_iO2 0.210 2.960 - pair_coeff @atom:395_bOS_aOS_dOS_iOS @atom:395_bOS_aOS_dOS_iOS 0.170 3.000 - pair_coeff @atom:396_bCT_aCT_dCT_iCT @atom:396_bCT_aCT_dCT_iCT 0.066 3.550 - pair_coeff @atom:397_bCM_aCM_dCM_iCM @atom:397_bCM_aCM_dCM_iCM 0.08 3.50 - pair_coeff @atom:398_bCl_aCl_dCl_iCl @atom:398_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:399_bCM_aCM_dCM_iCM @atom:399_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:400_bF~_aF~_dF~_iF~ @atom:400_bF~_aF~_dF~_iF~ 0.71 3.05 - pair_coeff @atom:401_bCl_aCl_dCl_iCl @atom:401_bCl_aCl_dCl_iCl 0.71 4.02 - pair_coeff @atom:402_bBr_aBr_dBr_iBr @atom:402_bBr_aBr_dBr_iBr 0.71 4.28 - pair_coeff @atom:403_bI~_aI~_dI~_iI~ @atom:403_bI~_aI~_dI~_iI~ 0.71 4.81 - pair_coeff @atom:405_bN3_aN3_dN3_iN3 @atom:405_bN3_aN3_dN3_iN3 0.0005 5.34 - pair_coeff @atom:406_bLi_aLi_dLi_iLi @atom:406_bLi_aLi_dLi_iLi 0.0005 2.87 - pair_coeff @atom:407_bNa_aNa_dNa_iNa @atom:407_bNa_aNa_dNa_iNa 0.0005 4.07 - pair_coeff @atom:408_bK~_aK~_dK~_iK~ @atom:408_bK~_aK~_dK~_iK~ 0.0005 5.17 - pair_coeff @atom:409_bRb_aRb_dRb_iRb @atom:409_bRb_aRb_dRb_iRb 0.0005 5.60 - pair_coeff @atom:410_bCs_aCs_dCs_iCs @atom:410_bCs_aCs_dCs_iCs 0.0005 6.20 - pair_coeff @atom:411_bMg_aMg_dMg_iMg @atom:411_bMg_aMg_dMg_iMg 0.875044 1.644471 - pair_coeff @atom:412_bCa_aCa_dCa_iCa @atom:412_bCa_aCa_dCa_iCa 0.449657 2.412031 - pair_coeff @atom:413_bSr_aSr_dSr_iSr @atom:413_bSr_aSr_dSr_iSr 0.118226 3.102688 - pair_coeff @atom:414_bBa_aBa_dBa_iBa @atom:414_bBa_aBa_dBa_iBa 0.047096 3.816610 - pair_coeff @atom:415_bC3_aC3_dC3_iC3 @atom:415_bC3_aC3_dC3_iC3 0.30 4.20 - pair_coeff @atom:416_bHC_aHC_dHC_iHC @atom:416_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:417_bSH_aSH_dSH_iSH @atom:417_bSH_aSH_dSH_iSH 0.50 4.25 - pair_coeff @atom:418_bC3_aC3_dC3_iC3 @atom:418_bC3_aC3_dC3_iC3 0.30 4.20 - pair_coeff @atom:419_bHC_aHC_dHC_iHC @atom:419_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:420_bOH_aOH_dOH_iOH @atom:420_bOH_aOH_dOH_iOH 0.25 3.15 - pair_coeff @atom:421_bCT_aCT_dCT_iCT @atom:421_bCT_aCT_dCT_iCT 0.30 4.20 - pair_coeff @atom:422_bHC_aHC_dHC_iHC @atom:422_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:423_bCZ_aCZ_dCZ_iCZ @atom:423_bCZ_aCZ_dCZ_iCZ 0.15 3.65 - pair_coeff @atom:424_bNZ_aNZ_dNZ_iNZ @atom:424_bNZ_aNZ_dNZ_iNZ 0.25 3.40 - pair_coeff @atom:425_bC3_aC3_dC3_iC3 @atom:425_bC3_aC3_dC3_iC3 0.30 4.20 - pair_coeff @atom:426_bHC_aHC_dHC_iHC @atom:426_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:427_bNC_aNC_dNC_iNC @atom:427_bNC_aNC_dNC_iNC 0.25 3.40 - pair_coeff @atom:428_bH~_aH~_dH~_iH~ @atom:428_bH~_aH~_dH~_iH~ 0.05 2.50 - pair_coeff @atom:429_bC3_aC3_dC3_iC3 @atom:429_bC3_aC3_dC3_iC3 0.30 4.20 - pair_coeff @atom:430_bHC_aHC_dHC_iHC @atom:430_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:431_bCT_aCT_dCT_iCT @atom:431_bCT_aCT_dCT_iCT 0.30 4.20 - pair_coeff @atom:432_bHC_aHC_dHC_iHC @atom:432_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:433_bLP_aLP_dLP_iLP @atom:433_bLP_aLP_dLP_iLP 0.0 0.0 - pair_coeff @atom:434_bOH_aOH_dOH_iOH @atom:434_bOH_aOH_dOH_iOH 0.250 3.200 - pair_coeff @atom:435_bHO_aHO_dHO_iHO @atom:435_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:436_bU~_aU~_dU~_iU~ @atom:436_bU~_aU~_dU~_iU~ 0.400 2.81524 - pair_coeff @atom:437_bOU_aOU_dOU_iOU @atom:437_bOU_aOU_dOU_iOU 0.200 3.11815 - pair_coeff @atom:438_bCT_aCT_dCT_iCT @atom:438_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:439_bOS_aOS_dOS_iOS @atom:439_bOS_aOS_dOS_iOS 0.140 2.90 - pair_coeff @atom:440_bP~_aP~_dP~_iP~ @atom:440_bP~_aP~_dP~_iP~ 0.200 3.74 - pair_coeff @atom:441_bO2_aO2_dO2_iO2 @atom:441_bO2_aO2_dO2_iO2 0.200 3.15 - pair_coeff @atom:442_bOS_aOS_dOS_iOS @atom:442_bOS_aOS_dOS_iOS 0.140 2.90 - pair_coeff @atom:443_bCT_aCT_dCT_iCT @atom:443_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:444_bHC_aHC_dHC_iHC @atom:444_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:445_bP~_aP~_dP~_iP~ @atom:445_bP~_aP~_dP~_iP~ 0.200 3.74 - pair_coeff @atom:446_bO2_aO2_dO2_iO2 @atom:446_bO2_aO2_dO2_iO2 0.200 3.15 - pair_coeff @atom:447_bOS_aOS_dOS_iOS @atom:447_bOS_aOS_dOS_iOS 0.140 2.90 - pair_coeff @atom:448_bCT_aCT_dCT_iCT @atom:448_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:449_bHC_aHC_dHC_iHC @atom:449_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:450_bP~_aP~_dP~_iP~ @atom:450_bP~_aP~_dP~_iP~ 0.200 3.74 - pair_coeff @atom:451_bO2_aO2_dO2_iO2 @atom:451_bO2_aO2_dO2_iO2 0.200 3.15 - pair_coeff @atom:452_bOS_aOS_dOS_iOS @atom:452_bOS_aOS_dOS_iOS 0.140 2.90 - pair_coeff @atom:453_bCT_aCT_dCT_iCT @atom:453_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:454_bHC_aHC_dHC_iHC @atom:454_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:455_bCT_aCT_dCT_iCT @atom:455_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:456_bHC_aHC_dHC_iHC @atom:456_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:457_bCA_aCA_dCA_iCA @atom:457_bCA_aCA_dCA_iCA 0.068 3.55 - pair_coeff @atom:458_bCT_aCT_dCT_iCT @atom:458_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:459_bHC_aHC_dHC_iHC @atom:459_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:460_bCA_aCA_dCA_iCA @atom:460_bCA_aCA_dCA_iCA 0.068 3.55 - pair_coeff @atom:461_bCT_aCT_dCT_iCT @atom:461_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:462_bHC_aHC_dHC_iHC @atom:462_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:463_bCA_aCA_dCA_iCA @atom:463_bCA_aCA_dCA_iCA 0.068 3.55 - pair_coeff @atom:464_bCT_aCT_dCT_iCT @atom:464_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:465_bC~_aC~_dC~_iC~ @atom:465_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:466_bO~_aO~_dO~_iO~ @atom:466_bO~_aO~_dO~_iO~ 0.140 2.960 - pair_coeff @atom:467_bOS_aOS_dOS_iOS @atom:467_bOS_aOS_dOS_iOS 0.120 3.000 - pair_coeff @atom:468_bCT_aCT_dCT_iCT @atom:468_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:469_bHC_aHC_dHC_iHC @atom:469_bHC_aHC_dHC_iHC 0.026 2.480 - pair_coeff @atom:470_bC~_aC~_dC~_iC~ @atom:470_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:471_bC~_aC~_dC~_iC~ @atom:471_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:472_bCA_aCA_dCA_iCA @atom:472_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:473_bOS_aOS_dOS_iOS @atom:473_bOS_aOS_dOS_iOS 0.170 3.000 - pair_coeff @atom:474_bSY_aSY_dSY_iSY @atom:474_bSY_aSY_dSY_iSY 0.25 3.55 - pair_coeff @atom:475_bOY_aOY_dOY_iOY @atom:475_bOY_aOY_dOY_iOY 0.17 2.96 - pair_coeff @atom:476_bCT_aCT_dCT_iCT @atom:476_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:477_bHC_aHC_dHC_iHC @atom:477_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:478_bN~_aN~_dN~_iN~ @atom:478_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:479_bH~_aH~_dH~_iH~ @atom:479_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:480_bN~_aN~_dN~_iN~ @atom:480_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:481_bH~_aH~_dH~_iH~ @atom:481_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:482_bCT_aCT_dCT_iCT @atom:482_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:483_bHC_aHC_dHC_iHC @atom:483_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:484_bCT_aCT_dCT_iCT @atom:484_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:485_bHC_aHC_dHC_iHC @atom:485_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:486_bCT_aCT_dCT_iCT @atom:486_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:487_bHC_aHC_dHC_iHC @atom:487_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:488_bCA_aCA_dCA_iCA @atom:488_bCA_aCA_dCA_iCA 0.068 3.55 - pair_coeff @atom:489_bCA_aCA_dCA_iCA @atom:489_bCA_aCA_dCA_iCA 0.068 3.55 - pair_coeff @atom:490_bCT_aCT_dCT_iCT @atom:490_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:491_bCT_aCT_dCT_iCT @atom:491_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:492_bCT_aCT_dCT_iCT @atom:492_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:493_bSY_aSY_dSY_iSY @atom:493_bSY_aSY_dSY_iSY 0.25 3.55 - pair_coeff @atom:494_bOY_aOY_dOY_iOY @atom:494_bOY_aOY_dOY_iOY 0.17 2.96 - pair_coeff @atom:495_bSZ_aSZ_dSZ_iSZ @atom:495_bSZ_aSZ_dSZ_iSZ 0.395 3.56 - pair_coeff @atom:496_bSZ_aSZ_dSZ_iSZ @atom:496_bSZ_aSZ_dSZ_iSZ 0.395 3.56 - pair_coeff @atom:497_bOY_aOY_dOY_iOY @atom:497_bOY_aOY_dOY_iOY 0.280 2.93 - pair_coeff @atom:498_bCT_aCT_dCT_iCT @atom:498_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:499_bCT_aCT_dCT_iCT @atom:499_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:500_bCS_aCS_dCS_iCS @atom:500_bCS_aCS_dCS_iCS 0.070 3.550 - pair_coeff @atom:501_bCB_aCB_dCB_iCB @atom:501_bCB_aCB_dCB_iCB 0.070 3.550 - pair_coeff @atom:502_bCN_aCN_dCN_iCN @atom:502_bCN_aCN_dCN_iCN 0.070 3.550 - pair_coeff @atom:503_bNA_aNA_dNA_iNA @atom:503_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:504_bH~_aH~_dH~_iH~ @atom:504_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:505_bCT_aCT_dCT_iCT @atom:505_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:506_bCR_aCR_dCR_iCR @atom:506_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:507_bCV_aCV_dCV_iCV @atom:507_bCV_aCV_dCV_iCV 0.070 3.550 - pair_coeff @atom:508_bCW_aCW_dCW_iCW @atom:508_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:509_bCR_aCR_dCR_iCR @atom:509_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:510_bCX_aCX_dCX_iCX @atom:510_bCX_aCX_dCX_iCX 0.070 3.550 - pair_coeff @atom:511_bNB_aNB_dNB_iNB @atom:511_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:512_bNA_aNA_dNA_iNA @atom:512_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:513_bH~_aH~_dH~_iH~ @atom:513_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:514_bCW_aCW_dCW_iCW @atom:514_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:515_bCT_aCT_dCT_iCT @atom:515_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:516_bCT_aCT_dCT_iCT @atom:516_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:517_bCM_aCM_dCM_iCM @atom:517_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:518_bCM_aCM_dCM_iCM @atom:518_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:519_bC!_aC!_dC!_iC! @atom:519_bC!_aC!_dC!_iC! 0.068 3.550 - pair_coeff @atom:520_bNC_aNC_dNC_iNC @atom:520_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:521_bCA_aCA_dCA_iCA @atom:521_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:522_bCA_aCA_dCA_iCA @atom:522_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:523_bCA_aCA_dCA_iCA @atom:523_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:524_bHA_aHA_dHA_iHA @atom:524_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:525_bHA_aHA_dHA_iHA @atom:525_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:526_bHA_aHA_dHA_iHA @atom:526_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:527_bNC_aNC_dNC_iNC @atom:527_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:528_bCA_aCA_dCA_iCA @atom:528_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:529_bHA_aHA_dHA_iHA @atom:529_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:530_bNC_aNC_dNC_iNC @atom:530_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:531_bCQ_aCQ_dCQ_iCQ @atom:531_bCQ_aCQ_dCQ_iCQ 0.070 3.550 - pair_coeff @atom:532_bCA_aCA_dCA_iCA @atom:532_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:533_bCA_aCA_dCA_iCA @atom:533_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:534_bHA_aHA_dHA_iHA @atom:534_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:535_bHA_aHA_dHA_iHA @atom:535_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:536_bHA_aHA_dHA_iHA @atom:536_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:537_bNC_aNC_dNC_iNC @atom:537_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:538_bCA_aCA_dCA_iCA @atom:538_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:539_bCA_aCA_dCA_iCA @atom:539_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:540_bHA_aHA_dHA_iHA @atom:540_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:541_bHA_aHA_dHA_iHA @atom:541_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:542_bNA_aNA_dNA_iNA @atom:542_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:543_bCW_aCW_dCW_iCW @atom:543_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:544_bCS_aCS_dCS_iCS @atom:544_bCS_aCS_dCS_iCS 0.070 3.550 - pair_coeff @atom:545_bH~_aH~_dH~_iH~ @atom:545_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:546_bHA_aHA_dHA_iHA @atom:546_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:547_bHA_aHA_dHA_iHA @atom:547_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:548_bNA_aNA_dNA_iNA @atom:548_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:549_bNB_aNB_dNB_iNB @atom:549_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:550_bCU_aCU_dCU_iCU @atom:550_bCU_aCU_dCU_iCU 0.070 3.550 - pair_coeff @atom:551_bCS_aCS_dCS_iCS @atom:551_bCS_aCS_dCS_iCS 0.070 3.550 - pair_coeff @atom:552_bCW_aCW_dCW_iCW @atom:552_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:553_bH~_aH~_dH~_iH~ @atom:553_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:554_bHA_aHA_dHA_iHA @atom:554_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:555_bHA_aHA_dHA_iHA @atom:555_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:556_bHA_aHA_dHA_iHA @atom:556_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:557_bNA_aNA_dNA_iNA @atom:557_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:558_bCR_aCR_dCR_iCR @atom:558_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:559_bNB_aNB_dNB_iNB @atom:559_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:560_bCV_aCV_dCV_iCV @atom:560_bCV_aCV_dCV_iCV 0.070 3.550 - pair_coeff @atom:561_bCW_aCW_dCW_iCW @atom:561_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:562_bH~_aH~_dH~_iH~ @atom:562_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:563_bHA_aHA_dHA_iHA @atom:563_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:564_bHA_aHA_dHA_iHA @atom:564_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:565_bHA_aHA_dHA_iHA @atom:565_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:566_bOA_aOA_dOA_iOA @atom:566_bOA_aOA_dOA_iOA 0.140 2.900 - pair_coeff @atom:567_bCW_aCW_dCW_iCW @atom:567_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:568_bCS_aCS_dCS_iCS @atom:568_bCS_aCS_dCS_iCS 0.076 3.550 - pair_coeff @atom:569_bHA_aHA_dHA_iHA @atom:569_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:570_bHA_aHA_dHA_iHA @atom:570_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:571_bOS_aOS_dOS_iOS @atom:571_bOS_aOS_dOS_iOS 0.140 2.900 - pair_coeff @atom:572_bCR_aCR_dCR_iCR @atom:572_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:573_bNB_aNB_dNB_iNB @atom:573_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:574_bCV_aCV_dCV_iCV @atom:574_bCV_aCV_dCV_iCV 0.070 3.550 - pair_coeff @atom:575_bCW_aCW_dCW_iCW @atom:575_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:576_bHA_aHA_dHA_iHA @atom:576_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:577_bHA_aHA_dHA_iHA @atom:577_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:578_bHA_aHA_dHA_iHA @atom:578_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:579_bOS_aOS_dOS_iOS @atom:579_bOS_aOS_dOS_iOS 0.140 2.900 - pair_coeff @atom:580_bNB_aNB_dNB_iNB @atom:580_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:581_bCU_aCU_dCU_iCU @atom:581_bCU_aCU_dCU_iCU 0.070 3.550 - pair_coeff @atom:582_bCS_aCS_dCS_iCS @atom:582_bCS_aCS_dCS_iCS 0.070 3.550 - pair_coeff @atom:583_bCW_aCW_dCW_iCW @atom:583_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:584_bHA_aHA_dHA_iHA @atom:584_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:585_bHA_aHA_dHA_iHA @atom:585_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:586_bHA_aHA_dHA_iHA @atom:586_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:587_bNA_aNA_dNA_iNA @atom:587_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:588_bCW_aCW_dCW_iCW @atom:588_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:589_bCS_aCS_dCS_iCS @atom:589_bCS_aCS_dCS_iCS 0.070 3.550 - pair_coeff @atom:590_bCA_aCA_dCA_iCA @atom:590_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:591_bCA_aCA_dCA_iCA @atom:591_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:592_bCA_aCA_dCA_iCA @atom:592_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:593_bCA_aCA_dCA_iCA @atom:593_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:594_bCW_aCW_dCW_iCW @atom:594_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:595_bCS_aCS_dCS_iCS @atom:595_bCS_aCS_dCS_iCS 0.070 3.550 - pair_coeff @atom:596_bH~_aH~_dH~_iH~ @atom:596_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:597_bHA_aHA_dHA_iHA @atom:597_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:598_bHA_aHA_dHA_iHA @atom:598_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:599_bHA_aHA_dHA_iHA @atom:599_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:600_bHA_aHA_dHA_iHA @atom:600_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:601_bHA_aHA_dHA_iHA @atom:601_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:602_bHA_aHA_dHA_iHA @atom:602_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:603_bNC_aNC_dNC_iNC @atom:603_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:604_bCA_aCA_dCA_iCA @atom:604_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:605_bCA_aCA_dCA_iCA @atom:605_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:606_bCA_aCA_dCA_iCA @atom:606_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:607_bCA_aCA_dCA_iCA @atom:607_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:608_bCA_aCA_dCA_iCA @atom:608_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:609_bCA_aCA_dCA_iCA @atom:609_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:610_bCA_aCA_dCA_iCA @atom:610_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:611_bCA_aCA_dCA_iCA @atom:611_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:612_bCA_aCA_dCA_iCA @atom:612_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:613_bHA_aHA_dHA_iHA @atom:613_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:614_bHA_aHA_dHA_iHA @atom:614_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:615_bHA_aHA_dHA_iHA @atom:615_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:616_bHA_aHA_dHA_iHA @atom:616_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:617_bHA_aHA_dHA_iHA @atom:617_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:618_bHA_aHA_dHA_iHA @atom:618_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:619_bHA_aHA_dHA_iHA @atom:619_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:620_bNC_aNC_dNC_iNC @atom:620_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:621_bCQ_aCQ_dCQ_iCQ @atom:621_bCQ_aCQ_dCQ_iCQ 0.070 3.550 - pair_coeff @atom:622_bNC_aNC_dNC_iNC @atom:622_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:623_bCB_aCB_dCB_iCB @atom:623_bCB_aCB_dCB_iCB 0.070 3.550 - pair_coeff @atom:624_bCB_aCB_dCB_iCB @atom:624_bCB_aCB_dCB_iCB 0.070 3.550 - pair_coeff @atom:625_bCA_aCA_dCA_iCA @atom:625_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:626_bNB_aNB_dNB_iNB @atom:626_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:627_bCR_aCR_dCR_iCR @atom:627_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:628_bNA_aNA_dNA_iNA @atom:628_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:629_bHA_aHA_dHA_iHA @atom:629_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:630_bHA_aHA_dHA_iHA @atom:630_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:631_bHA_aHA_dHA_iHA @atom:631_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:632_bH~_aH~_dH~_iH~ @atom:632_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:633_bSA_aSA_dSA_iSA @atom:633_bSA_aSA_dSA_iSA 0.355 3.600 - pair_coeff @atom:634_bCR_aCR_dCR_iCR @atom:634_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:635_bNB_aNB_dNB_iNB @atom:635_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:636_bCV_aCV_dCV_iCV @atom:636_bCV_aCV_dCV_iCV 0.070 3.550 - pair_coeff @atom:637_bCW_aCW_dCW_iCW @atom:637_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:638_bHA_aHA_dHA_iHA @atom:638_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:639_bHA_aHA_dHA_iHA @atom:639_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:640_bHA_aHA_dHA_iHA @atom:640_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:641_bNC_aNC_dNC_iNC @atom:641_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:642_bCQ_aCQ_dCQ_iCQ @atom:642_bCQ_aCQ_dCQ_iCQ 0.070 3.550 - pair_coeff @atom:643_bHA_aHA_dHA_iHA @atom:643_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:644_bCA_aCA_dCA_iCA @atom:644_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:645_bCT_aCT_dCT_iCT @atom:645_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:646_bNC_aNC_dNC_iNC @atom:646_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:647_bCA_aCA_dCA_iCA @atom:647_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:648_bCA_aCA_dCA_iCA @atom:648_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:649_bCA_aCA_dCA_iCA @atom:649_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:650_bCA_aCA_dCA_iCA @atom:650_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:651_bCA_aCA_dCA_iCA @atom:651_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:652_bCA_aCA_dCA_iCA @atom:652_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:653_bHA_aHA_dHA_iHA @atom:653_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:654_bHA_aHA_dHA_iHA @atom:654_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:655_bHA_aHA_dHA_iHA @atom:655_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:656_bHA_aHA_dHA_iHA @atom:656_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:657_bNA_aNA_dNA_iNA @atom:657_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:658_bCR_aCR_dCR_iCR @atom:658_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:659_bNB_aNB_dNB_iNB @atom:659_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:660_bCV_aCV_dCV_iCV @atom:660_bCV_aCV_dCV_iCV 0.070 3.550 - pair_coeff @atom:661_bCW_aCW_dCW_iCW @atom:661_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:662_bCT_aCT_dCT_iCT @atom:662_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:663_bHA_aHA_dHA_iHA @atom:663_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:664_bHA_aHA_dHA_iHA @atom:664_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:665_bHA_aHA_dHA_iHA @atom:665_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:666_bHC_aHC_dHC_iHC @atom:666_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:667_bCT_aCT_dCT_iCT @atom:667_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:668_bCT_aCT_dCT_iCT @atom:668_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:669_bCT_aCT_dCT_iCT @atom:669_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:670_bCT_aCT_dCT_iCT @atom:670_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:671_bCT_aCT_dCT_iCT @atom:671_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:672_bCT_aCT_dCT_iCT @atom:672_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:673_bCT_aCT_dCT_iCT @atom:673_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:674_bCT_aCT_dCT_iCT @atom:674_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:675_bCT_aCT_dCT_iCT @atom:675_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:676_bCT_aCT_dCT_iCT @atom:676_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:677_bCT_aCT_dCT_iCT @atom:677_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:678_bCT_aCT_dCT_iCT @atom:678_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:679_bCT_aCT_dCT_iCT @atom:679_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:680_bCT_aCT_dCT_iCT @atom:680_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:681_bCT_aCT_dCT_iCT @atom:681_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:682_bSH_aSH_dSH_iSH @atom:682_bSH_aSH_dSH_iSH 0.425 3.600 - pair_coeff @atom:683_bHS_aHS_dHS_iHS @atom:683_bHS_aHS_dHS_iHS 0.0 0.0 - pair_coeff @atom:684_bCA_aCA_dCA_iCA @atom:684_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:685_bC^_aC^_dC^_iC^ @atom:685_bC^_aC^_dC^_iC^ 0.105 3.750 - pair_coeff @atom:686_bN^_aN^_dN^_iN^ @atom:686_bN^_aN^_dN^_iN^ 0.170 3.250 - pair_coeff @atom:687_bCY_aCY_dCY_iCY @atom:687_bCY_aCY_dCY_iCY 0.066 3.500 - pair_coeff @atom:688_bCY_aCY_dCY_iCY @atom:688_bCY_aCY_dCY_iCY 0.066 3.500 - pair_coeff @atom:689_bCT_aCT_dCT_iCT @atom:689_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:690_bC!_aC!_dC!_iC! @atom:690_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:691_bC!_aC!_dC!_iC! @atom:691_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:692_bC!_aC!_dC!_iC! @atom:692_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:693_bC!_aC!_dC!_iC! @atom:693_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:694_bC!_aC!_dC!_iC! @atom:694_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:695_bC!_aC!_dC!_iC! @atom:695_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:696_bS~_aS~_dS~_iS~ @atom:696_bS~_aS~_dS~_iS~ 0.355 3.600 - pair_coeff @atom:697_bAc_aAc_dAc_iAc @atom:697_bAc_aAc_dAc_iAc 0.054 3.473 - pair_coeff @atom:698_bTh_aTh_dTh_iTh @atom:698_bTh_aTh_dTh_iTh 0.050 3.300 - pair_coeff @atom:699_bAm_aAm_dAm_iAm @atom:699_bAm_aAm_dAm_iAm 0.050 3.300 - pair_coeff @atom:700_bC+_aC+_dC+_iC+ @atom:700_bC+_aC+_dC+_iC+ 0.076 3.550 - pair_coeff @atom:701_bCT_aCT_dCT_iCT @atom:701_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:702_bHC_aHC_dHC_iHC @atom:702_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:703_bLa_aLa_dLa_iLa @atom:703_bLa_aLa_dLa_iLa 0.060 3.750 - pair_coeff @atom:704_bNd_aNd_dNd_iNd @atom:704_bNd_aNd_dNd_iNd 0.054 3.473 - pair_coeff @atom:705_bEu_aEu_dEu_iEu @atom:705_bEu_aEu_dEu_iEu 0.050 3.300 - pair_coeff @atom:706_bGd_aGd_dGd_iGd @atom:706_bGd_aGd_dGd_iGd 0.050 3.300 - pair_coeff @atom:707_bYb_aYb_dYb_iYb @atom:707_bYb_aYb_dYb_iYb 0.040 2.950 - pair_coeff @atom:708_bCM_aCM_dCM_iCM @atom:708_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:709_bCl_aCl_dCl_iCl @atom:709_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:710_bHC_aHC_dHC_iHC @atom:710_bHC_aHC_dHC_iHC 0.030 2.420 - pair_coeff @atom:711_bCY_aCY_dCY_iCY @atom:711_bCY_aCY_dCY_iCY 0.088 3.430 - pair_coeff @atom:712_bCY_aCY_dCY_iCY @atom:712_bCY_aCY_dCY_iCY 0.088 3.430 - pair_coeff @atom:713_bCY_aCY_dCY_iCY @atom:713_bCY_aCY_dCY_iCY 0.088 3.430 - pair_coeff @atom:714_bCY_aCY_dCY_iCY @atom:714_bCY_aCY_dCY_iCY 0.077 3.470 - pair_coeff @atom:715_bCY_aCY_dCY_iCY @atom:715_bCY_aCY_dCY_iCY 0.077 3.470 - pair_coeff @atom:716_bCY_aCY_dCY_iCY @atom:716_bCY_aCY_dCY_iCY 0.077 3.470 - pair_coeff @atom:718_bCA_aCA_dCA_iCA @atom:718_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:719_bF~_aF~_dF~_iF~ @atom:719_bF~_aF~_dF~_iF~ 0.061 2.850 - pair_coeff @atom:720_bCA_aCA_dCA_iCA @atom:720_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:721_bF~_aF~_dF~_iF~ @atom:721_bF~_aF~_dF~_iF~ 0.061 2.850 - pair_coeff @atom:722_bBr_aBr_dBr_iBr @atom:722_bBr_aBr_dBr_iBr 0.470 3.470 - pair_coeff @atom:723_bC2_aC2_dC2_iC2 @atom:723_bC2_aC2_dC2_iC2 0.118 3.905 - pair_coeff @atom:724_bCA_aCA_dCA_iCA @atom:724_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:725_bCT_aCT_dCT_iCT @atom:725_bCT_aCT_dCT_iCT 0.062 3.250 - pair_coeff @atom:726_bF~_aF~_dF~_iF~ @atom:726_bF~_aF~_dF~_iF~ 0.061 2.940 - pair_coeff @atom:727_bCA_aCA_dCA_iCA @atom:727_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:728_bF~_aF~_dF~_iF~ @atom:728_bF~_aF~_dF~_iF~ 0.061 2.850 - pair_coeff @atom:729_bCA_aCA_dCA_iCA @atom:729_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:730_bBr_aBr_dBr_iBr @atom:730_bBr_aBr_dBr_iBr 0.450 3.470 - pair_coeff @atom:731_bCA_aCA_dCA_iCA @atom:731_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:732_bI~_aI~_dI~_iI~ @atom:732_bI~_aI~_dI~_iI~ 0.580 3.800 - pair_coeff @atom:733_bCY_aCY_dCY_iCY @atom:733_bCY_aCY_dCY_iCY 0.066 3.500 - pair_coeff @atom:734_bSH_aSH_dSH_iSH @atom:734_bSH_aSH_dSH_iSH 0.425 3.600 - pair_coeff @atom:735_bCA_aCA_dCA_iCA @atom:735_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:736_bCA_aCA_dCA_iCA @atom:736_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:737_bCA_aCA_dCA_iCA @atom:737_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:738_bCA_aCA_dCA_iCA @atom:738_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:739_bCA_aCA_dCA_iCA @atom:739_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:740_bHA_aHA_dHA_iHA @atom:740_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:741_bHA_aHA_dHA_iHA @atom:741_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:742_bCA_aCA_dCA_iCA @atom:742_bCA_aCA_dCA_iCA 0.050 3.550 - pair_coeff @atom:743_bN2_aN2_dN2_iN2 @atom:743_bN2_aN2_dN2_iN2 0.170 3.250 - pair_coeff @atom:744_bH~_aH~_dH~_iH~ @atom:744_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:745_bH~_aH~_dH~_iH~ @atom:745_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:746_bHA_aHA_dHA_iHA @atom:746_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:747_bCT_aCT_dCT_iCT @atom:747_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:748_bCT_aCT_dCT_iCT @atom:748_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:749_bNY_aNY_dNY_iNY @atom:749_bNY_aNY_dNY_iNY 0.17 3.25 - pair_coeff @atom:750_bNC_aNC_dNC_iNC @atom:750_bNC_aNC_dNC_iNC 0.17 3.25 - pair_coeff @atom:751_bNY_aNY_dNY_iNY @atom:751_bNY_aNY_dNY_iNY 0.17 3.25 - pair_coeff @atom:752_bCA_aCA_dCA_iCA @atom:752_bCA_aCA_dCA_iCA 0.050 3.550 - pair_coeff @atom:753_bNZ_aNZ_dNZ_iNZ @atom:753_bNZ_aNZ_dNZ_iNZ 0.170 3.200 - pair_coeff @atom:754_bCZ_aCZ_dCZ_iCZ @atom:754_bCZ_aCZ_dCZ_iCZ 0.066 3.300 - pair_coeff @atom:755_bCT_aCT_dCT_iCT @atom:755_bCT_aCT_dCT_iCT 0.066 3.300 - pair_coeff @atom:756_bCT_aCT_dCT_iCT @atom:756_bCT_aCT_dCT_iCT 0.066 3.300 - pair_coeff @atom:757_bCT_aCT_dCT_iCT @atom:757_bCT_aCT_dCT_iCT 0.066 3.300 - pair_coeff @atom:758_bCT_aCT_dCT_iCT @atom:758_bCT_aCT_dCT_iCT 0.066 3.300 - pair_coeff @atom:759_bHC_aHC_dHC_iHC @atom:759_bHC_aHC_dHC_iHC 0.015 2.500 - pair_coeff @atom:760_bNO_aNO_dNO_iNO @atom:760_bNO_aNO_dNO_iNO 0.12 3.25 - pair_coeff @atom:761_bON_aON_dON_iON @atom:761_bON_aON_dON_iON 0.17 2.96 - pair_coeff @atom:762_bCT_aCT_dCT_iCT @atom:762_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:763_bHC_aHC_dHC_iHC @atom:763_bHC_aHC_dHC_iHC 0.015 2.500 - pair_coeff @atom:764_bCT_aCT_dCT_iCT @atom:764_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:765_bCT_aCT_dCT_iCT @atom:765_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:766_bCT_aCT_dCT_iCT @atom:766_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:767_bNO_aNO_dNO_iNO @atom:767_bNO_aNO_dNO_iNO 0.12 3.25 - pair_coeff @atom:768_bCA_aCA_dCA_iCA @atom:768_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:769_bCT_aCT_dCT_iCT @atom:769_bCT_aCT_dCT_iCT 0.066 3.300 - pair_coeff @atom:770_bNC_aNC_dNC_iNC @atom:770_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:771_bO~_aO~_dO~_iO~ @atom:771_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:772_bC~_aC~_dC~_iC~ @atom:772_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:773_bOS_aOS_dOS_iOS @atom:773_bOS_aOS_dOS_iOS 0.170 3.000 - pair_coeff @atom:774_bCT_aCT_dCT_iCT @atom:774_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:775_bCT_aCT_dCT_iCT @atom:775_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:776_bCT_aCT_dCT_iCT @atom:776_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:777_bHC_aHC_dHC_iHC @atom:777_bHC_aHC_dHC_iHC 0.015 2.420 - pair_coeff @atom:778_bHC_aHC_dHC_iHC @atom:778_bHC_aHC_dHC_iHC 0.015 2.420 - pair_coeff @atom:779_bHC_aHC_dHC_iHC @atom:779_bHC_aHC_dHC_iHC 0.015 2.420 - pair_coeff @atom:780_bOS_aOS_dOS_iOS @atom:780_bOS_aOS_dOS_iOS 0.140 2.90 - pair_coeff @atom:781_bP+_aP+_dP+_iP+ @atom:781_bP+_aP+_dP+_iP+ 0.200 3.740 - pair_coeff @atom:782_bCT_aCT_dCT_iCT @atom:782_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:783_bCT_aCT_dCT_iCT @atom:783_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:784_bHC_aHC_dHC_iHC @atom:784_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:785_bP~_aP~_dP~_iP~ @atom:785_bP~_aP~_dP~_iP~ 0.200 3.740 - pair_coeff @atom:786_bF~_aF~_dF~_iF~ @atom:786_bF~_aF~_dF~_iF~ 0.061 3.1181 - pair_coeff @atom:787_bN~_aN~_dN~_iN~ @atom:787_bN~_aN~_dN~_iN~ 0.170 3.150 - pair_coeff @atom:788_bO~_aO~_dO~_iO~ @atom:788_bO~_aO~_dO~_iO~ 0.210 2.860 - pair_coeff @atom:789_bCT_aCT_dCT_iCT @atom:789_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:790_bCA_aCA_dCA_iCA @atom:790_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:791_bCF_aCF_dCF_iCF @atom:791_bCF_aCF_dCF_iCF 0.062 3.250 - pair_coeff @atom:792_bF~_aF~_dF~_iF~ @atom:792_bF~_aF~_dF~_iF~ 0.061 2.940 - pair_coeff @atom:793_bCA_aCA_dCA_iCA @atom:793_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:794_bHC_aHC_dHC_iHC @atom:794_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:798_bCT_aCT_dCT_iCT @atom:798_bCT_aCT_dCT_iCT 0.060 3.570 - pair_coeff @atom:799_bHC_aHC_dHC_iHC @atom:799_bHC_aHC_dHC_iHC 0.026 2.480 - pair_coeff @atom:900_bNT_aNT_dNT_iNT @atom:900_bNT_aNT_dNT_iNT 0.170 3.300 - pair_coeff @atom:901_bNT_aNT_dNT_iNT @atom:901_bNT_aNT_dNT_iNT 0.170 3.300 - pair_coeff @atom:902_bNT_aNT_dNT_iNT @atom:902_bNT_aNT_dNT_iNT 0.170 3.300 - pair_coeff @atom:903_bCT_aCT_dCT_iCT @atom:903_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:904_bCT_aCT_dCT_iCT @atom:904_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:905_bCT_aCT_dCT_iCT @atom:905_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:906_bCT_aCT_dCT_iCT @atom:906_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:907_bCT_aCT_dCT_iCT @atom:907_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:908_bCT_aCT_dCT_iCT @atom:908_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:909_bH~_aH~_dH~_iH~ @atom:909_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:910_bH~_aH~_dH~_iH~ @atom:910_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:911_bHC_aHC_dHC_iHC @atom:911_bHC_aHC_dHC_iHC 0.015 2.500 - pair_coeff @atom:912_bCT_aCT_dCT_iCT @atom:912_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:913_bCT_aCT_dCT_iCT @atom:913_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:914_bCT_aCT_dCT_iCT @atom:914_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:915_bCT_aCT_dCT_iCT @atom:915_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:916_bCA_aCA_dCA_iCA @atom:916_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:917_bCA_aCA_dCA_iCA @atom:917_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:918_bCA_aCA_dCA_iCA @atom:918_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:919_bCT_aCT_dCT_iCT @atom:919_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:920_bCT_aCT_dCT_iCT @atom:920_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:921_bCT_aCT_dCT_iCT @atom:921_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:922_bCT_aCT_dCT_iCT @atom:922_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:923_bCT_aCT_dCT_iCT @atom:923_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:924_bCT_aCT_dCT_iCT @atom:924_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:925_bCZ_aCZ_dCZ_iCZ @atom:925_bCZ_aCZ_dCZ_iCZ 0.110 3.500 - pair_coeff @atom:926_bHC_aHC_dHC_iHC @atom:926_bHC_aHC_dHC_iHC 0.015 2.420 - pair_coeff @atom:927_bCT_aCT_dCT_iCT @atom:927_bCT_aCT_dCT_iCT 0.066 3.550 - pair_coeff @atom:928_bCT_aCT_dCT_iCT @atom:928_bCT_aCT_dCT_iCT 0.066 3.510 - pair_coeff @atom:929_bCT_aCT_dCT_iCT @atom:929_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:930_bCT_aCT_dCT_iCT @atom:930_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:931_bCO_aCO_dCO_iCO @atom:931_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:932_bCO_aCO_dCO_iCO @atom:932_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:933_bCO_aCO_dCO_iCO @atom:933_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:934_bOH_aOH_dOH_iOH @atom:934_bOH_aOH_dOH_iOH 0.170 3.120 - pair_coeff @atom:935_bHO_aHO_dHO_iHO @atom:935_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:936_bN§_aN§_dN§_iN§ @atom:936_bN§_aN§_dN§_iN§ 0.17 3.25 - pair_coeff @atom:937_bN§_aN§_dN§_iN§ @atom:937_bN§_aN§_dN§_iN§ 0.17 3.25 - pair_coeff @atom:938_bN§_aN§_dN§_iN§ @atom:938_bN§_aN§_dN§_iN§ 0.17 3.25 - pair_coeff @atom:939_bCZ_aCZ_dCZ_iCZ @atom:939_bCZ_aCZ_dCZ_iCZ 0.210 3.300 - pair_coeff @atom:940_bN3_aN3_dN3_iN3 @atom:940_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:941_bH3_aH3_dH3_iH3 @atom:941_bH3_aH3_dH3_iH3 0.0 0.0 - pair_coeff @atom:942_bCT_aCT_dCT_iCT @atom:942_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:943_bCT_aCT_dCT_iCT @atom:943_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:944_bCT_aCT_dCT_iCT @atom:944_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:945_bCT_aCT_dCT_iCT @atom:945_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:946_bCW_aCW_dCW_iCW @atom:946_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:947_bCS_aCS_dCS_iCS @atom:947_bCS_aCS_dCS_iCS 0.076 3.550 - pair_coeff @atom:948_bC!_aC!_dC!_iC! @atom:948_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:949_bC!_aC!_dC!_iC! @atom:949_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:950_bHC_aHC_dHC_iHC @atom:950_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:951_bCT_aCT_dCT_iCT @atom:951_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:952_bC~_aC~_dC~_iC~ @atom:952_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:953_bN3_aN3_dN3_iN3 @atom:953_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:954_bO2_aO2_dO2_iO2 @atom:954_bO2_aO2_dO2_iO2 0.210 2.960 - pair_coeff @atom:955_bH3_aH3_dH3_iH3 @atom:955_bH3_aH3_dH3_iH3 0.0 0.0 - pair_coeff @atom:956_bF~_aF~_dF~_iF~ @atom:956_bF~_aF~_dF~_iF~ 0.061 2.940 - pair_coeff @atom:957_bCT_aCT_dCT_iCT @atom:957_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:958_bHC_aHC_dHC_iHC @atom:958_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:959_bCT_aCT_dCT_iCT @atom:959_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:960_bCT_aCT_dCT_iCT @atom:960_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:961_bCF_aCF_dCF_iCF @atom:961_bCF_aCF_dCF_iCF 0.066 3.500 - pair_coeff @atom:962_bCF_aCF_dCF_iCF @atom:962_bCF_aCF_dCF_iCF 0.066 3.500 - pair_coeff @atom:963_bCF_aCF_dCF_iCF @atom:963_bCF_aCF_dCF_iCF 0.066 3.500 - pair_coeff @atom:964_bCF_aCF_dCF_iCF @atom:964_bCF_aCF_dCF_iCF 0.097 3.500 - pair_coeff @atom:965_bF~_aF~_dF~_iF~ @atom:965_bF~_aF~_dF~_iF~ 0.053 2.950 - pair_coeff @atom:966_bCT_aCT_dCT_iCT @atom:966_bCT_aCT_dCT_iCT 0.062 3.250 - pair_coeff @atom:967_bHC_aHC_dHC_iHC @atom:967_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:968_bCT_aCT_dCT_iCT @atom:968_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:969_bCT_aCT_dCT_iCT @atom:969_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:970_bCl_aCl_dCl_iCl @atom:970_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:971_bCT_aCT_dCT_iCT @atom:971_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:972_bHC_aHC_dHC_iHC @atom:972_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:973_bCT_aCT_dCT_iCT @atom:973_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:974_bCT_aCT_dCT_iCT @atom:974_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:975_bBr_aBr_dBr_iBr @atom:975_bBr_aBr_dBr_iBr 0.470 3.470 - pair_coeff @atom:976_bCT_aCT_dCT_iCT @atom:976_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:977_bHC_aHC_dHC_iHC @atom:977_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:978_bCT_aCT_dCT_iCT @atom:978_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:979_bCT_aCT_dCT_iCT @atom:979_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:980_bF~_aF~_dF~_iF~ @atom:980_bF~_aF~_dF~_iF~ 0.061 2.940 - pair_coeff @atom:981_bCl_aCl_dCl_iCl @atom:981_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:982_bBr_aBr_dBr_iBr @atom:982_bBr_aBr_dBr_iBr 0.470 3.470 - pair_coeff @atom:983_bCA_aCA_dCA_iCA @atom:983_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:984_bOS_aOS_dOS_iOS @atom:984_bOS_aOS_dOS_iOS 0.140 2.900 - pair_coeff @atom:985_bCT_aCT_dCT_iCT @atom:985_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:986_bF~_aF~_dF~_iF~ @atom:986_bF~_aF~_dF~_iF~ 0.060 2.900 - pair_coeff @atom:987_bN~_aN~_dN~_iN~ @atom:987_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:988_bCA_aCA_dCA_iCA @atom:988_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:989_bCT_aCT_dCT_iCT @atom:989_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:990_bC~_aC~_dC~_iC~ @atom:990_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:991_bC~_aC~_dC~_iC~ @atom:991_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:992_bO~_aO~_dO~_iO~ @atom:992_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:993_bN~_aN~_dN~_iN~ @atom:993_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:994_bH~_aH~_dH~_iH~ @atom:994_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:995_bOH_aOH_dOH_iOH @atom:995_bOH_aOH_dOH_iOH 0.170 3.120 - pair_coeff @atom:996_bHO_aHO_dHO_iHO @atom:996_bHO_aHO_dHO_iHO 0.000 0.000 - pair_coeff @atom:997_bCT_aCT_dCT_iCT @atom:997_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:998_bCT_aCT_dCT_iCT @atom:998_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1000_bC!_aC!_dC!_iC! @atom:1000_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:1001_bC!_aC!_dC!_iC! @atom:1001_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:1002_bC!_aC!_dC!_iC! @atom:1002_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:1003_bC!_aC!_dC!_iC! @atom:1003_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:1004_bCA_aCA_dCA_iCA @atom:1004_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1005_bZn_aZn_dZn_iZn @atom:1005_bZn_aZn_dZn_iZn 0.0125 1.960 - pair_coeff @atom:1006_bXC_aXC_dXC_iXC @atom:1006_bXC_aXC_dXC_iXC 0.0 0.0 - pair_coeff @atom:1007_bXB_aXB_dXB_iXB @atom:1007_bXB_aXB_dXB_iXB 0.0 0.0 - pair_coeff @atom:1008_bXI_aXI_dXI_iXI @atom:1008_bXI_aXI_dXI_iXI 0.0 0.0 - pair_coeff @atom:1009_bCA_aCA_dCA_iCA @atom:1009_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1010_bCl_aCl_dCl_iCl @atom:1010_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:1011_bCT_aCT_dCT_iCT @atom:1011_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1012_bCT_aCT_dCT_iCT @atom:1012_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1013_bCT_aCT_dCT_iCT @atom:1013_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1014_bI~_aI~_dI~_iI~ @atom:1014_bI~_aI~_dI~_iI~ 0.600 3.750 - pair_coeff @atom:1015_bHC_aHC_dHC_iHC @atom:1015_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:1016_bCA_aCA_dCA_iCA @atom:1016_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1017_bBr_aBr_dBr_iBr @atom:1017_bBr_aBr_dBr_iBr 0.470 3.470 - pair_coeff @atom:1018_bCA_aCA_dCA_iCA @atom:1018_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1019_bI~_aI~_dI~_iI~ @atom:1019_bI~_aI~_dI~_iI~ 0.600 3.750 - pair_coeff @atom:1021_bN~_aN~_dN~_iN~ @atom:1021_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:1022_bCA_aCA_dCA_iCA @atom:1022_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1025_bO^_aO^_dO^_iO^ @atom:1025_bO^_aO^_dO^_iO^ 0.140 2.900 - pair_coeff @atom:1026_bCY_aCY_dCY_iCY @atom:1026_bCY_aCY_dCY_iCY 0.066 3.500 - pair_coeff @atom:1027_bCY_aCY_dCY_iCY @atom:1027_bCY_aCY_dCY_iCY 0.066 3.500 - pair_coeff @atom:1028_bCY_aCY_dCY_iCY @atom:1028_bCY_aCY_dCY_iCY 0.066 3.500 - pair_coeff @atom:1029_bHC_aHC_dHC_iHC @atom:1029_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:1032_bCA_aCA_dCA_iCA @atom:1032_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1033_bN~_aN~_dN~_iN~ @atom:1033_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:1034_bCA_aCA_dCA_iCA @atom:1034_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1035_bC~_aC~_dC~_iC~ @atom:1035_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:1036_bO~_aO~_dO~_iO~ @atom:1036_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:1037_bNM_aNM_dNM_iNM @atom:1037_bNM_aNM_dNM_iNM 0.170 3.250 - pair_coeff @atom:1038_bCT_aCT_dCT_iCT @atom:1038_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1039_bCT_aCT_dCT_iCT @atom:1039_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1040_bCT_aCT_dCT_iCT @atom:1040_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1041_bCT_aCT_dCT_iCT @atom:1041_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1042_bHC_aHC_dHC_iHC @atom:1042_bHC_aHC_dHC_iHC 0.015 2.420 - pair_coeff @atom:1043_bC~_aC~_dC~_iC~ @atom:1043_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:1044_bO~_aO~_dO~_iO~ @atom:1044_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:1045_bHC_aHC_dHC_iHC @atom:1045_bHC_aHC_dHC_iHC 0.015 2.420 - pair_coeff @atom:1049_bCT_aCT_dCT_iCT @atom:1049_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1050_bCT_aCT_dCT_iCT @atom:1050_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1051_bCT_aCT_dCT_iCT @atom:1051_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1052_bCT_aCT_dCT_iCT @atom:1052_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1053_bCT_aCT_dCT_iCT @atom:1053_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1054_bCT_aCT_dCT_iCT @atom:1054_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1055_bCT_aCT_dCT_iCT @atom:1055_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1056_bCT_aCT_dCT_iCT @atom:1056_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1057_bCT_aCT_dCT_iCT @atom:1057_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1058_bCT_aCT_dCT_iCT @atom:1058_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1060_bSi_aSi_dSi_iSi @atom:1060_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1061_bSi_aSi_dSi_iSi @atom:1061_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1062_bSi_aSi_dSi_iSi @atom:1062_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1063_bSi_aSi_dSi_iSi @atom:1063_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1064_bH~_aH~_dH~_iH~ @atom:1064_bH~_aH~_dH~_iH~ 0.03 2.50 - pair_coeff @atom:1065_bCT_aCT_dCT_iCT @atom:1065_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1066_bCT_aCT_dCT_iCT @atom:1066_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1067_bCT_aCT_dCT_iCT @atom:1067_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1068_bCT_aCT_dCT_iCT @atom:1068_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1069_bCA_aCA_dCA_iCA @atom:1069_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:1070_bSi_aSi_dSi_iSi @atom:1070_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1071_bSi_aSi_dSi_iSi @atom:1071_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1072_bSi_aSi_dSi_iSi @atom:1072_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1073_bOH_aOH_dOH_iOH @atom:1073_bOH_aOH_dOH_iOH 0.17 3.12 - pair_coeff @atom:1074_bHO_aHO_dHO_iHO @atom:1074_bHO_aHO_dHO_iHO 0.00 0.00 - pair_coeff @atom:1075_bSi_aSi_dSi_iSi @atom:1075_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1076_bSi_aSi_dSi_iSi @atom:1076_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1077_bSi_aSi_dSi_iSi @atom:1077_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1078_bOS_aOS_dOS_iOS @atom:1078_bOS_aOS_dOS_iOS 0.14 2.90 - pair_coeff @atom:1079_bSi_aSi_dSi_iSi @atom:1079_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1080_bSi_aSi_dSi_iSi @atom:1080_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1081_bSi_aSi_dSi_iSi @atom:1081_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1082_bSi_aSi_dSi_iSi @atom:1082_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1083_bSi_aSi_dSi_iSi @atom:1083_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1084_bSi_aSi_dSi_iSi @atom:1084_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1096_bCA_aCA_dCA_iCA @atom:1096_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:1097_bHA_aHA_dHA_iHA @atom:1097_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:1098_bCA_aCA_dCA_iCA @atom:1098_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:1099_bHA_aHA_dHA_iHA @atom:1099_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:1100_bF~_aF~_dF~_iF~ @atom:1100_bF~_aF~_dF~_iF~ 0.72000 3.08 - pair_coeff @atom:1101_bCl_aCl_dCl_iCl @atom:1101_bCl_aCl_dCl_iCl 0.11779 4.18 - pair_coeff @atom:1102_bBr_aBr_dBr_iBr @atom:1102_bBr_aBr_dBr_iBr 0.09000 4.51 - pair_coeff @atom:1103_bI~_aI~_dI~_iI~ @atom:1103_bI~_aI~_dI~_iI~ 0.07000 5.15 - pair_coeff @atom:1106_bLi_aLi_dLi_iLi @atom:1106_bLi_aLi_dLi_iLi 0.018279 2.70 - pair_coeff @atom:1107_bNa_aNa_dNa_iNa @atom:1107_bNa_aNa_dNa_iNa 0.002772 3.35 - pair_coeff @atom:1108_bK~_aK~_dK~_iK~ @atom:1108_bK~_aK~_dK~_iK~ 0.000328 4.06 - pair_coeff @atom:1109_bRb_aRb_dRb_iRb @atom:1109_bRb_aRb_dRb_iRb 0.000171 4.32 - pair_coeff @atom:1110_bCs_aCs_dCs_iCs @atom:1110_bCs_aCs_dCs_iCs 0.000081 4.82 - pair_coeff @atom:1111_bMg_aMg_dMg_iMg @atom:1111_bMg_aMg_dMg_iMg 0.875044 2.91 - pair_coeff @atom:1112_bCa_aCa_dCa_iCa @atom:1112_bCa_aCa_dCa_iCa 0.449657 3.47 - pair_coeff @atom:1113_bSr_aSr_dSr_iSr @atom:1113_bSr_aSr_dSr_iSr 0.118226 3.82 - pair_coeff @atom:1114_bBa_aBa_dBa_iBa @atom:1114_bBa_aBa_dBa_iBa 0.047096 4.18 - pair_coeff @atom:1120_bCT_aCT_dCT_iCT @atom:1120_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1121_bCT_aCT_dCT_iCT @atom:1121_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1122_bCT_aCT_dCT_iCT @atom:1122_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1123_bCT_aCT_dCT_iCT @atom:1123_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1124_bHC_aHC_dHC_iHC @atom:1124_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:1125_bN3_aN3_dN3_iN3 @atom:1125_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:1126_bCA_aCA_dCA_iCA @atom:1126_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1127_bN3_aN3_dN3_iN3 @atom:1127_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:1128_bCA_aCA_dCA_iCA @atom:1128_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1151_bC|_aC|_dC|_iC| @atom:1151_bC|_aC|_dC|_iC| 0.076 3.550 - pair_coeff @atom:1152_bC|_aC|_dC|_iC| @atom:1152_bC|_aC|_dC|_iC| 0.076 3.550 - pair_coeff @atom:1153_bHC_aHC_dHC_iHC @atom:1153_bHC_aHC_dHC_iHC 0.030 2.420 - pair_coeff @atom:1154_bCM_aCM_dCM_iCM @atom:1154_bCM_aCM_dCM_iCM 0.086 3.300 - pair_coeff @atom:1155_bCM_aCM_dCM_iCM @atom:1155_bCM_aCM_dCM_iCM 0.086 3.300 - pair_coeff @atom:1156_bCM_aCM_dCM_iCM @atom:1156_bCM_aCM_dCM_iCM 0.086 3.300 - pair_coeff @atom:1157_bC°_aC°_dC°_iC° @atom:1157_bC°_aC°_dC°_iC° 0.086 3.300 - pair_coeff @atom:1158_bC°_aC°_dC°_iC° @atom:1158_bC°_aC°_dC°_iC° 0.086 3.300 - pair_coeff @atom:1159_bO~_aO~_dO~_iO~ @atom:1159_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:1160_bC°_aC°_dC°_iC° @atom:1160_bC°_aC°_dC°_iC° 0.06762 2.620 - pair_coeff @atom:1161_bO~_aO~_dO~_iO~ @atom:1161_bO~_aO~_dO~_iO~ 0.188814 2.930 - pair_coeff @atom:1200_bCT_aCT_dCT_iCT @atom:1200_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1233_bSA_aSA_dSA_iSA @atom:1233_bSA_aSA_dSA_iSA 0.355 3.600 - pair_coeff @atom:1234_bCR_aCR_dCR_iCR @atom:1234_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:1235_bNB_aNB_dNB_iNB @atom:1235_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:1236_bCV_aCV_dCV_iCV @atom:1236_bCV_aCV_dCV_iCV 0.070 3.550 - pair_coeff @atom:1237_bCW_aCW_dCW_iCW @atom:1237_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:1239_bHA_aHA_dHA_iHA @atom:1239_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:1240_bHA_aHA_dHA_iHA @atom:1240_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:1260_bCT_aCT_dCT_iCT @atom:1260_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1261_bCT_aCT_dCT_iCT @atom:1261_bCT_aCT_dCT_iCT 0.062 3.250 - pair_coeff @atom:1262_bOH_aOH_dOH_iOH @atom:1262_bOH_aOH_dOH_iOH 0.170 3.070 - pair_coeff @atom:1263_bHO_aHO_dHO_iHO @atom:1263_bHO_aHO_dHO_iHO 0.000 0.00 - pair_coeff @atom:1264_bF~_aF~_dF~_iF~ @atom:1264_bF~_aF~_dF~_iF~ 0.061 2.940 - pair_coeff @atom:1265_bHC_aHC_dHC_iHC @atom:1265_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:1268_bCY_aCY_dCY_iCY @atom:1268_bCY_aCY_dCY_iCY 0.088 3.430 - pair_coeff @atom:1269_bCM_aCM_dCM_iCM @atom:1269_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:1270_bCY_aCY_dCY_iCY @atom:1270_bCY_aCY_dCY_iCY 0.088 3.430 - pair_coeff @atom:1271_bCZ_aCZ_dCZ_iCZ @atom:1271_bCZ_aCZ_dCZ_iCZ 0.110 3.500 - pair_coeff @atom:9999_btipO_atipO_dtipO_itipO @atom:9999_btipO_atipO_dtipO_itipO 0.102 3.188 - pair_coeff @atom:9998_btipH_atipH_dtipH_itipH @atom:9998_btipH_atipH_dtipH_itipH 0.0 0.0 - pair_coeff @atom:9997_btipO_atipO_dtipO_itipO @atom:9997_btipO_atipO_dtipO_itipO 0.16275 3.16435 - pair_coeff @atom:9996_btipH_atipH_dtipH_itipH @atom:9996_btipH_atipH_dtipH_itipH 0.0 0.0 - pair_coeff @atom:9995_btipM_atipM_dtipM_itipM @atom:9995_btipM_atipM_dtipM_itipM 0.0 1.0 - pair_coeff @atom:9994_btipO_atipO_dtipO_itipO @atom:9994_btipO_atipO_dtipO_itipO 0.1780 3.0970 - pair_coeff @atom:9993_btipH_atipH_dtipH_itipH @atom:9993_btipH_atipH_dtipH_itipH 0.0 1.0 - pair_coeff @atom:9992_btipL_atipL_dtipL_itipL @atom:9992_btipL_atipL_dtipL_itipL 0.0 1.0 - pair_coeff @atom:9991_bspcO_aspcO_dspcO_ispcO @atom:9991_bspcO_aspcO_dspcO_ispcO 0.1553 3.166 - pair_coeff @atom:9989_bspcO_aspcO_dspcO_ispcO @atom:9989_bspcO_aspcO_dspcO_ispcO 0.1553 3.166 - pair_coeff @atom:9990_bspcH_aspcH_dspcH_ispcH @atom:9990_bspcH_aspcH_dspcH_ispcH 0.0 0.0 - pair_coeff @atom:9988_bspcH_aspcH_dspcH_ispcH @atom:9988_bspcH_aspcH_dspcH_ispcH 0.0 0.0 - pair_coeff @atom:9987_bopcO_aopcO_dopcO_iopcO @atom:9987_bopcO_aopcO_dopcO_iopcO 0.21280 3.166552 - pair_coeff @atom:9986_bopcH_aopcH_dopcH_iopcH @atom:9986_bopcH_aopcH_dopcH_iopcH 0.0 0.0 - pair_coeff @atom:9985_bopcE_aopcE_dopcE_iopcE @atom:9985_bopcE_aopcE_dopcE_iopcE 0.0 1.781797 - } # (end of pair_coeffs) - - - - - # NOTE: all bonded interaction name can't have '*' or '?' characters, so in each - # bonded sections such characters will be replaced with another character - # that, at the time of writing, is not used for atom types (* -> £, ? -> €). - - - - # ------- Bond Interactions: ------- - # https://docs.lammps.org/bond_harmonic.html - # Syntax: - # bond_coeff BondTypeName parameters... - - - write_once("In Settings") { - bond_coeff @bond:C£_C2 317. 1.495 # TRP(OL) - bond_coeff @bond:C£_CB 388. 1.459 # TRP - bond_coeff @bond:C£_CC 546. 1.352 # TRP - bond_coeff @bond:C£_CG 546. 1.352 # TRP - bond_coeff @bond:C£_CT 317. 1.495 # TRP(OL) - bond_coeff @bond:C£_CW 546. 1.352 # TRP - bond_coeff @bond:C£_HC 340. 1.08 # - bond_coeff @bond:B~_OS 320. 1.486 # wlj temp borate B3LYP - bond_coeff @bond:C!_C! 385. 1.460 # wlj - bond_coeff @bond:C!_C= 385. 1.38 # MKD MP2(full)/6-311G(d,p) - bond_coeff @bond:C!_CM 385. 1.460 # wlj - bond_coeff @bond:C!_CR 385. 1.460 # wlj - bond_coeff @bond:C!_CS 385. 1.460 # wlj - bond_coeff @bond:C!_CU 385. 1.460 # wlj - bond_coeff @bond:C!_CV 385. 1.460 # wlj - bond_coeff @bond:C!_CW 385. 1.460 # wlj - bond_coeff @bond:C!_C~ 385. 1.460 # wlj - bond_coeff @bond:C!_NA 427. 1.381 # MKD changed from 1.440 to 1.381 - bond_coeff @bond:C!_NC 483. 1.339 # wlj - bond_coeff @bond:C!_NE 385. 1.42 # - bond_coeff @bond:C+_HC 532.8 1.084 # wlj - " - bond_coeff @bond:C2_C2 260. 1.526 # AA(OL) - bond_coeff @bond:C2_C3 260. 1.526 # ILE(OL) - bond_coeff @bond:C2_CA 317. 1.51 # PHE,TYR - bond_coeff @bond:C2_CC 317. 1.504 # HIS - bond_coeff @bond:C2_CD 317. 1.51 # PHE,TYR - bond_coeff @bond:C2_CH 260. 1.526 # AA,SUG - bond_coeff @bond:C2_F~ 367. 1.38 # wlj - bond_coeff @bond:C2_N2 337. 1.463 # ARG(OL) - bond_coeff @bond:C2_N3 367. 1.471 # LYS(OL) - bond_coeff @bond:C2_NT 382. 1.448 # JACS 112, 8314 (90) - bond_coeff @bond:C2_N~ 337. 1.449 # GLY(OL) - bond_coeff @bond:C2_OH 386. 1.425 # SUG(OL),SER - bond_coeff @bond:C2_OS 320. 1.425 # SUG(OL) - bond_coeff @bond:C2_SH 222. 1.81 # CYS(OL) - bond_coeff @bond:C2_S~ 222. 1.81 # CYX(OL) - bond_coeff @bond:C3_C3 260. 1.526 # Ethane - bond_coeff @bond:C3_CH 260. 1.526 # ALA - bond_coeff @bond:C3_CM 317. 1.51 # THY(use std C-C) - bond_coeff @bond:C3_N2 337. 1.463 # ARG(OL) - bond_coeff @bond:C3_N3 367. 1.471 # - bond_coeff @bond:C3_NT 382. 1.448 # " - bond_coeff @bond:C3_N~ 337. 1.449 # est - bond_coeff @bond:C3_N§ 337. 1.475 # 9 methyl bases - bond_coeff @bond:C3_OH 386. 1.425 # SUG(OL),SER - bond_coeff @bond:C3_OS 320. 1.425 # DMP - bond_coeff @bond:C3_SH 222. 1.81 # CYS(OL) - bond_coeff @bond:C3_S~ 222. 1.81 # MET(OL) - bond_coeff @bond:C7_C2 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C7_C3 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C7_C7 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C7_CH 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C7_CT 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C8_C2 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C8_C3 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C8_C7 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C8_C8 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C8_CH 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C8_CT 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C9_C7 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C9_C8 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C9_C9 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C=_C= 385. 1.460 # wlj 1,3-diene 3/97 - bond_coeff @bond:C=_CT 317. 1.51 # wlj - bond_coeff @bond:C=_CZ 400. 1.426 # wlj 9/06 - bond_coeff @bond:C=_C~ 385. 1.460 # wlj acrolein - bond_coeff @bond:C=_HA 340. 1.08 # wlj - bond_coeff @bond:C=_HC 340. 1.08 # wlj - bond_coeff @bond:C=_N2 481. 1.340 # wlj - bond_coeff @bond:C=_N= 415. 1.428 # wlj azadiene 9/02 - bond_coeff @bond:C=_NC 457. 1.290 # imine - bond_coeff @bond:C=_N~ 481. 1.340 # wlj - bond_coeff @bond:CA_Br 300. 1.87 # wlj - bond_coeff @bond:CA_C! 469. 1.40 # - bond_coeff @bond:CA_C= 427. 1.433 # - bond_coeff @bond:CA_CA 469. 1.40 # TRP,TYR,PHE - bond_coeff @bond:CA_CB 469. 1.404 # ADE - bond_coeff @bond:CA_CC 469. 1.40 # TRP - bond_coeff @bond:CA_CD 469. 1.40 # PHE,TYR - bond_coeff @bond:CA_CJ 427. 1.433 # CYT - bond_coeff @bond:CA_CM 427. 1.433 # - bond_coeff @bond:CA_CN 469. 1.40 # TRP - bond_coeff @bond:CA_CT 317. 1.51 # PHE,TYR - bond_coeff @bond:CA_CW 546. 1.367 # pyrrole - wlj - bond_coeff @bond:CA_CY 317. 1.49 # wlj - bond_coeff @bond:CA_CZ 400. 1.451 # wlj 9/98 - bond_coeff @bond:CA_Cl 300. 1.725 # wlj - bond_coeff @bond:CA_C| 427. 1.433 # - bond_coeff @bond:CA_F~ 420. 1.354 # wlj - bond_coeff @bond:CA_HA 367. 1.080 # PHE, etc. - bond_coeff @bond:CA_I~ 250. 2.08 # wlj - bond_coeff @bond:CA_N2 481. 1.340 # ARG - bond_coeff @bond:CA_N3 400. 1.45 # LYS(OL) - bond_coeff @bond:CA_NA 427. 1.381 # GUA - bond_coeff @bond:CA_NB 414. 1.391 # Added DSM (from CB-NB) - bond_coeff @bond:CA_NC 483. 1.339 # ADE,GUA,CYT - bond_coeff @bond:CA_NO 400. 1.460 # wlj nitro - bond_coeff @bond:CA_NT 481. 1.340 # wlj/rr anilines - bond_coeff @bond:CA_NY 382. 1.385 # jtr - neutral Arg; MLL - bond_coeff @bond:CA_NZ 400. 1.410 # wlj 10/04 isonitrile - bond_coeff @bond:CA_N~ 427. 1.381 # Added DSM (from GUA) - bond_coeff @bond:CA_OH 450. 1.364 # - bond_coeff @bond:CA_OS 450. 1.364 # wlj - bond_coeff @bond:CA_P~ 220. 1.78 # - bond_coeff @bond:CA_SH 250. 1.74 # wlj - bond_coeff @bond:CA_S~ 250. 1.76 # thioanisole copy from CW-S rcr HIVRT - bond_coeff @bond:CB_C! 469. 1.40 # - bond_coeff @bond:CB_CB 520. 1.370 # ADE,GUA - bond_coeff @bond:CB_CD 469. 1.40 # TRP - bond_coeff @bond:CB_CN 447. 1.419 # TRP - bond_coeff @bond:CB_CT 317. 1.51 # Added DSM (from CA-CT) - bond_coeff @bond:CB_CV 520. 1.410 # ADE,GUA - bond_coeff @bond:CB_NA 436. 1.374 # wlj - bond_coeff @bond:CB_NB 414. 1.391 # ADE,GUA,HIS - bond_coeff @bond:CB_NC 461. 1.354 # ADE,GUA - bond_coeff @bond:CB_N§ 436. 1.374 # ADE,GUA - bond_coeff @bond:CB_OS 340. 1.360 # wlj - bond_coeff @bond:CC_CB 520. 1.370 # Added DSM (from CB-CB) - bond_coeff @bond:CC_CF 512. 1.375 # HIS - bond_coeff @bond:CC_CG 518. 1.371 # HIS - bond_coeff @bond:CC_CT 317. 1.504 # HIS - bond_coeff @bond:CC_CV 512. 1.375 # HIS - bond_coeff @bond:CC_CW 518. 1.371 # HIS - bond_coeff @bond:CC_NA 422. 1.385 # HIS - bond_coeff @bond:CC_NB 410. 1.394 # ADE,GUA,HIS - bond_coeff @bond:CD_CC 469. 1.40 # TRP - bond_coeff @bond:CD_CD 469. 1.40 # TRP,TYR,PHE - bond_coeff @bond:CD_CN 469. 1.40 # TRP - bond_coeff @bond:CE_NB 529. 1.304 # ADE,GUA - bond_coeff @bond:CE_N§ 440. 1.371 # ADE,GUA - bond_coeff @bond:CF_CF 268. 1.529 # wlj JPC 105, 4118 (2001) - bond_coeff @bond:CF_F~ 367. 1.332 # wlj JPCA 105, 4118 (2001) - bond_coeff @bond:CF_NB 410. 1.394 # ADE,GUA,HIS - bond_coeff @bond:CG_NA 427. 1.381 # TRP,HIS - bond_coeff @bond:CH_CH 260. 1.526 # SUG(as in CH-C2),ILE - bond_coeff @bond:CH_NT 382. 1.448 # wlj - MM3 based - bond_coeff @bond:CH_N~ 337. 1.449 # AA - bond_coeff @bond:CH_N§ 337. 1.475 # ADE,GUA,CYT,URA - bond_coeff @bond:CH_OH 386. 1.425 # RSUG,THR - bond_coeff @bond:CH_OS 320. 1.425 # SUG - bond_coeff @bond:CI_NC 502. 1.324 # ADE - bond_coeff @bond:CJ_CJ 549. 1.350 # URA,CYT - bond_coeff @bond:CJ_CM 549. 1.350 # THY - bond_coeff @bond:CJ_N§ 448. 1.365 # URA,CYT - bond_coeff @bond:CK_H5 367. 1.08 # - bond_coeff @bond:CK_HA 340. 1.08 # - bond_coeff @bond:CK_NA 440. 1.371 # - bond_coeff @bond:CK_NB 529. 1.304 # - bond_coeff @bond:CK_N§ 440. 1.371 # - bond_coeff @bond:CM_Br 300. 1.90 # wlj - bond_coeff @bond:CM_C= 549. 1.340 # wlj - bond_coeff @bond:CM_CM 549. 1.340 # wlj - bond_coeff @bond:CM_CT 317. 1.51 # wlj - bond_coeff @bond:CM_CY 317. 1.51 # hept, copy from CM-CT rcr HIVRT - bond_coeff @bond:CM_CZ 400. 1.426 # wlj 9/06 - bond_coeff @bond:CM_Cl 300. 1.725 # wlj - bond_coeff @bond:CM_F~ 420. 1.340 # wlj - bond_coeff @bond:CM_H4 367. 1.08 # - bond_coeff @bond:CM_HA 340. 1.08 # wlj - bond_coeff @bond:CM_HC 340. 1.08 # wlj - bond_coeff @bond:CM_I~ 250. 2.08 # wlj - bond_coeff @bond:CM_NA 448. 1.365 # copy from above for CytH+ (jtr 5-14-91) - bond_coeff @bond:CM_NC 483. 1.339 # ADE,GUA,CYT - bond_coeff @bond:CM_N~ 427. 1.381 # wlj - bond_coeff @bond:CM_N§ 448. 1.365 # - bond_coeff @bond:CM_OH 450. 1.370 # wlj - bond_coeff @bond:CM_OS 450. 1.370 # wlj - bond_coeff @bond:CM_S~ 250. 1.76 # hept, copy from CW-S rcr HIVRT - bond_coeff @bond:CN_NA 428. 1.38 # TRP - bond_coeff @bond:CO_C2 260. 1.526 # " - bond_coeff @bond:CO_C3 260. 1.526 # " - bond_coeff @bond:CO_N§ 337. 1.475 # jtr (12/7/01) - bond_coeff @bond:CO_OS 320. 1.38 # Acetal - wlj 2/93 - bond_coeff @bond:CP_C! 385. 1.46 # MKD New Thiophene -MP2(full)/6-311G(d,p) - bond_coeff @bond:CP_CS 546. 1.38 # MKD New Thiophene -MP2(full)/6-311G(d,p) - bond_coeff @bond:CP_CT 278. 1.496 # JT-R 2014/04 2-alkyl thiophenes, MP2/aug-cc-pVTZ - bond_coeff @bond:CP_HA 367. 1.08 # MKD New Thiophene -MP2(full)/6-311G(d,p) - bond_coeff @bond:CP_NA 477. 1.343 # HIS - bond_coeff @bond:CP_NB 488. 1.335 # HIS(MOD) - bond_coeff @bond:CP_NT 481. 1.380 # JT-R 2014/04 2-amino thiophenes - bond_coeff @bond:CP_OH 278. 1.366 # JT-R 2014/04 2-alkyl thiophenes, MP2/aug-cc-pVTZ - bond_coeff @bond:CP_OS 340. 1.356 # JT-R 2014/04 thiophene ethers - bond_coeff @bond:CP_SA__1 250. 1.74 # wlj - bond_coeff @bond:CP_SA__2 250. 1.71 # MKD New Thiophene -MP2(full)/6-311G(d,p), JT-R 2014/04 change "S " to SA - bond_coeff @bond:CP_SH 220. 1.763 # JT-R 2014/04 thiophene thiol - bond_coeff @bond:CP_S~ 250. 1.74 # wlj - bond_coeff @bond:CQ_H5 367. 1.08 # - bond_coeff @bond:CQ_HA 367. 1.08 # - bond_coeff @bond:CQ_N2 481. 1.340 # wlj - bond_coeff @bond:CQ_NC 502. 1.324 # - bond_coeff @bond:CQ_N~ 427. 1.381 # wlj - bond_coeff @bond:CR_Br 300. 1.87 # wlj - bond_coeff @bond:CR_CS 520. 1.370 # wlj - bond_coeff @bond:CR_Cl 300. 1.725 # wlj - bond_coeff @bond:CR_F~ 420. 1.354 # wlj - bond_coeff @bond:CR_H5 367. 1.08 # - bond_coeff @bond:CR_HA 367. 1.08 # - bond_coeff @bond:CR_I~ 250. 2.08 # wlj - bond_coeff @bond:CR_N2 481. 1.340 # wlj - bond_coeff @bond:CR_NA 477. 1.343 # HIS - bond_coeff @bond:CR_NB 488. 1.335 # HIS(MOD) - bond_coeff @bond:CR_NC 461. 1.354 # wlj - bond_coeff @bond:CR_NS 477. 1.343 # HIS - bond_coeff @bond:CR_NX 477. 1.343 # HIS - bond_coeff @bond:CR_SA 250. 1.76 # wlj - bond_coeff @bond:CR_S~ 250. 1.76 # wlj - bond_coeff @bond:CS_Br 300. 1.87 # wlj - bond_coeff @bond:CS_CB 469. 1.424 # " - bond_coeff @bond:CS_CS 469. 1.424 # " - bond_coeff @bond:CS_CT 317. 1.495 # wlj - bond_coeff @bond:CS_CW 546. 1.367 # wlj/nm - bond_coeff @bond:CS_Cl 300. 1.725 # wlj - bond_coeff @bond:CS_F~ 420. 1.354 # wlj - bond_coeff @bond:CS_HA 367. 1.080 # " - bond_coeff @bond:CS_I~ 250. 2.08 # wlj - bond_coeff @bond:CS_NZ 400. 1.29 # wlj 07/11 diazo - bond_coeff @bond:CT_Br 245. 1.945 # wlj - bond_coeff @bond:CT_C+ 532.8 1.460 # wlj - JACS 94, 4632 (1972) - bond_coeff @bond:CT_C2 260. 1.526 # Added DSM (from C2-CH) - bond_coeff @bond:CT_C3 260. 1.526 # Added DSM (from C3-CH) - bond_coeff @bond:CT_CO 268. 1.5290 # =CT-CT - wd 3/95 - bond_coeff @bond:CT_CT 268. 1.529 # CHARMM 22 parameter file - bond_coeff @bond:CT_CU 317. 1.49 # MKD MP2(full)/6-311G(d,p) - 3-methyl-isoxazole - bond_coeff @bond:CT_CZ 390. 1.470 # wlj 9/98 do 11/98 - bond_coeff @bond:CT_Cl 245. 1.781 # wlj - from MM2 (Tet 31, 1971 (75)) - bond_coeff @bond:CT_F~ 367. 1.36 # wlj compromise JPCA 7202 (2006) - bond_coeff @bond:CT_HC 340. 1.09 # CHARMM 22 parameter file - bond_coeff @bond:CT_I~ 200. 2.19 # wlj see JPOC 7, 420 (1994) - bond_coeff @bond:CT_N2 337. 1.463 # ARG(OL) - bond_coeff @bond:CT_N3 367. 1.471 # LYS(OL) - bond_coeff @bond:CT_NA 337. 1.475 # copy from above for CytH+ (jtr 5-14-91) - bond_coeff @bond:CT_NC 337. 1.449 # wlj azide - bond_coeff @bond:CT_NE 337. 1.475 # - bond_coeff @bond:CT_NM 337. 1.449 # - bond_coeff @bond:CT_NO 375. 1.490 # wlj nitro - bond_coeff @bond:CT_NT 382. 1.448 # " - bond_coeff @bond:CT_NY 382. 1.448 # jtr - neutral Arg; MLL - bond_coeff @bond:CT_NZ 390. 1.430 # wlj 10/04 isonitrile - bond_coeff @bond:CT_N^ 337. 1.449 # wlj - bond_coeff @bond:CT_N~ 337. 1.449 # - bond_coeff @bond:CT_N§ 337. 1.475 # - bond_coeff @bond:CT_OH 320. 1.41 # - bond_coeff @bond:CT_OS 320. 1.41 # - bond_coeff @bond:CT_P+ 212. 1.820 # wlj 9/97 - bond_coeff @bond:CT_P~ 212. 1.843 # wlj 11/95 MM3 based JACS 114, 8536 (92) - bond_coeff @bond:CT_SH 222. 1.81 # CYS(OL) - bond_coeff @bond:CT_S~ 222. 1.81 # CYX(OL) - bond_coeff @bond:CU_Br 300. 1.87 # wlj - bond_coeff @bond:CU_CA 469. 1.421 # " - bond_coeff @bond:CU_CS 469. 1.424 # wlj - bond_coeff @bond:CU_CW 520. 1.370 # wlj - bond_coeff @bond:CU_CZ 400. 1.451 # wlj 6/08 - bond_coeff @bond:CU_Cl 300. 1.725 # wlj - bond_coeff @bond:CU_F~ 420. 1.354 # wlj - bond_coeff @bond:CU_HA 367. 1.080 # " - bond_coeff @bond:CU_I~ 250. 2.08 # wlj - bond_coeff @bond:CU_NB 410. 1.320 # " - bond_coeff @bond:CU_N~ 427. 1.381 # wlj - bond_coeff @bond:CV_Br 300. 1.87 # wlj - bond_coeff @bond:CV_CT 317. 1.504 # jtr: HIE CB-CG - bond_coeff @bond:CV_CW 520. 1.370 # wlj imidazole - bond_coeff @bond:CV_Cl 300. 1.725 # wlj - bond_coeff @bond:CV_F~ 420. 1.354 # wlj - bond_coeff @bond:CV_H4 367. 1.08 # - bond_coeff @bond:CV_HA 367. 1.08 # - bond_coeff @bond:CV_I~ 250. 2.08 # wlj - bond_coeff @bond:CV_NB 410. 1.394 # ADE,GUA,HIS - bond_coeff @bond:CW_Br 300. 1.87 # wlj - bond_coeff @bond:CW_C=__1 481. 1.454 # JT-R 2014/04 2-vinyl furans - bond_coeff @bond:CW_C=__2 549. 1.365 # - bond_coeff @bond:CW_CM 481. 1.454 # JT-R 2014/04 2-vinyl furans - bond_coeff @bond:CW_CT 278. 1.488 # jpt changed from 317. 1.504 jtr: HID CB-CG - bond_coeff @bond:CW_CW 512. 1.375 # - bond_coeff @bond:CW_CY 317. 1.465 # wlj, JT-R 2014/04 copy for cyclopropyl-heterocycle - bond_coeff @bond:CW_Cl 300. 1.725 # wlj - bond_coeff @bond:CW_F~ 420. 1.354 # wlj - bond_coeff @bond:CW_H4 367. 1.08 # - bond_coeff @bond:CW_HA 367. 1.08 # pyrrole - wlj - bond_coeff @bond:CW_I~ 250. 2.08 # wlj - bond_coeff @bond:CW_NA 427. 1.381 # TRP,HIS - bond_coeff @bond:CW_NB 410. 1.394 # - bond_coeff @bond:CW_NT 481. 1.385 # JT-R 2014/04 2-amino pyrroles, furans - bond_coeff @bond:CW_N~ 427. 1.381 # wlj - bond_coeff @bond:CW_OA 340. 1.36 # JT-R 2014/04 Furan - wlj 4/97 - bond_coeff @bond:CW_OS 340. 1.36 # Furan - wlj 4/97 - bond_coeff @bond:CW_SA 250. 1.74 # wlj - bond_coeff @bond:CW_S~ 250. 1.74 # wlj - bond_coeff @bond:CX_CT 317. 1.504 # jtr: HIP CB-CG - bond_coeff @bond:CX_CX 520. 1.370 # copy from CV-CW for HIP - bond_coeff @bond:CX_HA 367. 1.08 # jtr - HIP - bond_coeff @bond:CX_NA 427. 1.381 # jtr - HIP - bond_coeff @bond:CY_CP 280. 1.473 # JT-R 2014/04 cyclopropyl thiophene - bond_coeff @bond:CY_CT 280. 1.510 # " - bond_coeff @bond:CY_CY 260. 1.520 # cyclopropanes, cyclobutanes - wlj - bond_coeff @bond:CY_CZ 400. 1.436 # wlj 6/23 - bond_coeff @bond:CY_HC 340. 1.088 # " - bond_coeff @bond:CY_NT 382. 1.448 # nev, copy from CT-NT rcr HIVRT - bond_coeff @bond:CY_N^ 337. 1.449 # wlj - bond_coeff @bond:CY_N~ 337. 1.449 # wlj - bond_coeff @bond:CY_O^ 260. 1.445 # oxetane MP2/6-311G(d,p) wlj 10/20 - bond_coeff @bond:CY_S~ 222. 1.81 # wlj - bond_coeff @bond:CZ_Br 330. 1.784 # wlj - bond_coeff @bond:CZ_CZ 1150. 1.210 # do 11/98 - JPOC, 9, 191 (1996) - bond_coeff @bond:CZ_Cl 330. 1.637 # wlj - bond_coeff @bond:CZ_F~ 450. 1.279 # wlj - bond_coeff @bond:CZ_NZ 650. 1.157 # wlj 9/98 - bond_coeff @bond:CZ_S~ 300. 1.685 # wlj 9/06 - bond_coeff @bond:C^_CY 317. 1.522 # wlj - bond_coeff @bond:C^_N^ 490. 1.335 # wlj - bond_coeff @bond:C^_O~ 570. 1.229 # wlj - bond_coeff @bond:C|_C! 549. 1.365 # wlj 4/13 - bond_coeff @bond:C|_C= 385. 1.460 # wlj 1,3-triene 6/08 - bond_coeff @bond:C|_CT 317. 1.51 # wlj - bond_coeff @bond:C|_CZ 400. 1.444 # wlj - bond_coeff @bond:C|_C| 549. 1.345 # wlj - bond_coeff @bond:C|_HA 340. 1.08 # wlj - bond_coeff @bond:C|_HC 340. 1.08 # wlj - bond_coeff @bond:C|_NC 457. 1.290 # imine - bond_coeff @bond:C~_Br 300. 1.98 # - bond_coeff @bond:C~_C2 317. 1.522 # GLY,ASP,GLU - bond_coeff @bond:C~_C3 317. 1.522 # END - bond_coeff @bond:C~_CA 400. 1.490 # wlj 8/97 - bond_coeff @bond:C~_CB 447. 1.419 # GUA - bond_coeff @bond:C~_CD 469. 1.40 # TYR - bond_coeff @bond:C~_CH 317. 1.522 # AA - bond_coeff @bond:C~_CJ 410. 1.444 # URA - bond_coeff @bond:C~_CM 410. 1.444 # THY - bond_coeff @bond:C~_CT 317. 1.522 # - bond_coeff @bond:C~_CV 400. 1.490 # wlj 6/14 - bond_coeff @bond:C~_CW 400. 1.490 # bhap, copy from C -CA rcr HIVRT - bond_coeff @bond:C~_CZ 400. 1.444 # wlj 9/06 - bond_coeff @bond:C~_Cl 300. 1.79 # wlj - bond_coeff @bond:C~_C~ 350. 1.510 # wlj oxalic acid, etc. - bond_coeff @bond:C~_F~ 420. 1.357 # wlj - bond_coeff @bond:C~_N= 457. 1.290 # imine - bond_coeff @bond:C~_NA 418. 1.388 # URAGUA - bond_coeff @bond:C~_NC 457. 1.358 # CYT - bond_coeff @bond:C~_NM 490. 1.335 # AA - bond_coeff @bond:C~_NT 317. 1.522 # nev, copy from C -CT rcr HIVRT - bond_coeff @bond:C~_NZ 400. 1.29 # wlj 07/11 diazo - bond_coeff @bond:C~_N~ 490. 1.335 # AA - bond_coeff @bond:C~_N§ 424. 1.383 # CYT,URA - bond_coeff @bond:C~_O2 656. 1.25 # GLU,ASP - bond_coeff @bond:C~_OH 450. 1.364 # TYR - bond_coeff @bond:C~_OS 214. 1.327 # J.Comp.Chem.1990,11,1181 SKF8 - bond_coeff @bond:C~_O~ 570. 1.229 # URAGUA,CYT,AA - bond_coeff @bond:C~_S= 400. 1.640 # wlj thioamide, etc. - bond_coeff @bond:C°_CM 700. 1.305 # wlj 9/06 allene - bond_coeff @bond:C°_O~ 700. 1.168 # wlj 9/06 ketene and CO2 - bond_coeff @bond:D3_D3 340. 0.30 # JZV - bond_coeff @bond:DM_Br 300. 0.30 # wlj - bond_coeff @bond:DM_CA 367. 0.30 # wlj - bond_coeff @bond:DM_CM 340. 0.30 # wlj - bond_coeff @bond:DM_CT 340. 0.30 # wlj - bond_coeff @bond:DM_CZ 340. 0.30 # wlj - bond_coeff @bond:DM_Cl 300. 0.30 # wlj - bond_coeff @bond:DM_D3 340. 0.30 # JZV - bond_coeff @bond:DM_DM 340. 0.30 # wlj - bond_coeff @bond:DM_F~ 300. 0.30 # wlj - bond_coeff @bond:DM_HA 340. 0.30 # wlj - bond_coeff @bond:DM_HC 340. 0.30 # wlj - bond_coeff @bond:DM_HO 340. 0.10 # wlj - bond_coeff @bond:DM_HS 340. 0.10 # wlj - bond_coeff @bond:DM_H~ 340. 0.10 # wlj - bond_coeff @bond:DM_I~ 300. 0.30 # wlj - bond_coeff @bond:DM_N3 340. 0.30 # wlj - bond_coeff @bond:DM_NB 367. 0.30 # wlj - bond_coeff @bond:DM_NC 367. 0.30 # wlj - bond_coeff @bond:DM_NT 340. 0.30 # wlj - bond_coeff @bond:DM_N~ 367. 0.30 # wlj - bond_coeff @bond:DM_OH 340. 0.30 # wlj - bond_coeff @bond:DM_ON 340. 0.10 # wlj - bond_coeff @bond:DM_OS 340. 0.30 # wlj - bond_coeff @bond:DM_OY 340. 0.30 # wlj - bond_coeff @bond:DM_O~ 553. 0.30 # wlj - bond_coeff @bond:DM_SZ 340. 0.50 # wlj - bond_coeff @bond:DM_S~ 340. 0.50 # wlj - bond_coeff @bond:H2_N2 434. 1.01 # ADE,GUA,CYT,GLN,ASN,ARG - bond_coeff @bond:H2_N~ 434. 1.01 # AA - bond_coeff @bond:H3_N2 434. 1.01 # ADE,GUA,CYT,GLN,ASN,ARG - bond_coeff @bond:H3_N3 434. 1.01 # LYS(OL) - bond_coeff @bond:HC_CO 340. 1.09 # =CT-HC - wd 3/95 - bond_coeff @bond:HC_CZ 420. 1.080 # do 01/99 - JPOC, 9, 191 (1996) - bond_coeff @bond:HC_C~ 340. 1.09 # wlj 7/96 - bond_coeff @bond:HC_HC 0. 1.75 # wlj for FEP - bond_coeff @bond:HO_OH 553. 0.945 # SUG(OL) wlj mod 0.96 -> 0.945 - bond_coeff @bond:HO_OS 553. 0.945 # SUG(OL) 6/6/94 - bond_coeff @bond:HS_SH 274. 1.336 # CYS(OL) - bond_coeff @bond:H~_N2 434. 1.01 # URA,GUA,HIS - bond_coeff @bond:H~_N3 434. 1.01 # - bond_coeff @bond:H~_NA 434. 1.01 # URA,GUA,HIS - bond_coeff @bond:H~_NT 434. 1.01 # - bond_coeff @bond:H~_N~ 434. 1.01 # AA - bond_coeff @bond:H~_N§ 434. 1.01 # - bond_coeff @bond:NA_NB 400. 1.349 # " - bond_coeff @bond:NB_NB 400. 1.280 # " could be N-N or N=N - bond_coeff @bond:NB_SA 250. 1.73 # wlj - bond_coeff @bond:NB_S~ 250. 1.73 # wlj - bond_coeff @bond:NC_H~ 434. 1.01 # jtr - neutral Arg; MLL - bond_coeff @bond:NC_NC 500. 1.320 # wlj pyridazine - bond_coeff @bond:NC_NZ 550. 1.24 # wlj azide - bond_coeff @bond:NC_ON 550. 1.210 # wlj nitroso - bond_coeff @bond:NE_C~ 418. 1.388 # MKD NE is synonym for NA in 5-membered rings such as hydantoin - bond_coeff @bond:NE_H~ 434. 1.01 # - bond_coeff @bond:NO_ON 550. 1.225 # wlj nitro - bond_coeff @bond:NS_CT 337. 1.475 # MKD synonym for CT-NA - bond_coeff @bond:NS_CW 427. 1.381 # MKD synonym for CW-NA - bond_coeff @bond:NT_NT 350. 1.430 # wlj revised 1/14 - bond_coeff @bond:NT_OH 320. 1.45 # wlj - bond_coeff @bond:NT_OS 320. 1.45 # wlj - bond_coeff @bond:NX_C! 385. 1.44 # MKD synonym for NA-C! - bond_coeff @bond:NX_CW 427. 1.38 # MKD synonym for NA-CW - bond_coeff @bond:NX_NB 400. 1.35 # MKD synonym for NA-NB - bond_coeff @bond:NY_H~ 434. 1.01 # jtr - neutral Arg; MLL - bond_coeff @bond:NZ_NZ 550. 1.13 # wlj azide & diazo - bond_coeff @bond:N~_OH 400. 1.38 # wlj - bond_coeff @bond:N~_ON 500. 1.270 # wlj pyridine N-oxide - bond_coeff @bond:N~_OS 320. 1.45 # wlj - bond_coeff @bond:N~_S~ 250. 1.73 # wlj - bond_coeff @bond:O2_P~ 525. 1.48 # SUG(OL) - bond_coeff @bond:OA_CR 462. 1.357 # " - bond_coeff @bond:OA_NB 462. 1.399 # " - bond_coeff @bond:OH_CO 320. 1.38 # =CO-OS - wd 3/96 - bond_coeff @bond:OH_P~ 230. 1.61 # SUG(OL) - bond_coeff @bond:OS_CR 462. 1.357 # " - bond_coeff @bond:OS_Cl 200. 1.69 # wlj - bond_coeff @bond:OS_NB 462. 1.399 # " - bond_coeff @bond:OS_OH 250. 1.47 # wlj - bond_coeff @bond:OS_OS 250. 1.47 # wlj - bond_coeff @bond:OS_P~ 230. 1.61 # SUG(OL) - bond_coeff @bond:O~_P~ 525. 1.48 # - bond_coeff @bond:SY_C3 222. 1.81 # - bond_coeff @bond:SY_C8 222. 1.76 # - bond_coeff @bond:SY_CA 340. 1.77 # - bond_coeff @bond:SY_CM 340. 1.79 # - bond_coeff @bond:SY_CT 340. 1.77 # - bond_coeff @bond:SY_F~ 450. 1.60 # - bond_coeff @bond:SY_NT 340. 1.77 # nev, copy from SY-CT rcr HIVRT - bond_coeff @bond:SY_N~ 434. 1.67 # - bond_coeff @bond:SY_OH 450. 1.67 # - bond_coeff @bond:SY_OS 450. 1.67 # - bond_coeff @bond:SY_OY 700. 1.44 # - bond_coeff @bond:SZ_CT 340. 1.79 # - bond_coeff @bond:SZ_OY 700. 1.53 # - bond_coeff @bond:Si_Br 151. 2.19 # wlj - bond_coeff @bond:Si_CA 280. 1.87 # wlj from MP2 - bond_coeff @bond:Si_CT 240. 1.87 # wlj fit to expt - bond_coeff @bond:Si_Cl 223. 2.02 # wlj - bond_coeff @bond:Si_F~ 461. 1.57 # wlj - bond_coeff @bond:Si_H~ 197. 1.485 # wlj fit to expt - bond_coeff @bond:Si_I~ 108. 2.44 # wlj - bond_coeff @bond:Si_NT 266. 1.74 # wlj - bond_coeff @bond:Si_OH 374. 1.66 # wlj - bond_coeff @bond:Si_OS 374. 1.66 # wlj - bond_coeff @bond:Si_P~ 108. 2.25 # wlj - bond_coeff @bond:Si_Si 125. 2.33 # wlj fit to expt - bond_coeff @bond:Si_S~ 144. 2.15 # wlj - bond_coeff @bond:S~_S~ 166. 2.038 # CYX(OL) SCHERAGA - bond_coeff @bond:U~_OU 500. 1.80 # J Phys Chem 97, 5685 (1993) - bond_coeff @bond:XB_Br 600. 1.60 # wlj for halogen bonding - bond_coeff @bond:XC_Cl 600. 1.60 # wlj - bond_coeff @bond:XI_I~ 600. 1.80 # wlj Sept 2011 - bond_coeff @bond:Zn_N~ 40. 2.05 # Merz, JACS 113, 8262 (1991) - bond_coeff @bond:Zn_OH 94. 1.80 # " - bond_coeff @bond:tipO_tipH 450.00 0.9572 # TIP3/4/5P/F O-H - bond_coeff @bond:spcO_spcH 450.00 1.000 # SPC-SPC/E O-H - bond_coeff @bond:opcO_opcH 450.00 0.8724 # OPC O-H - } # (end of bond_coeffs) - - write_once("Data Bonds By Type") { - @bond:C£_C2 @atom:*_bC**_a*_d*_i* @atom:*_bC2*_a*_d*_i* - @bond:C£_CB @atom:*_bC**_a*_d*_i* @atom:*_bCB*_a*_d*_i* - @bond:C£_CC @atom:*_bC**_a*_d*_i* @atom:*_bCC*_a*_d*_i* - @bond:C£_CG @atom:*_bC**_a*_d*_i* @atom:*_bCG*_a*_d*_i* - @bond:C£_CT @atom:*_bC**_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:C£_CW @atom:*_bC**_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:C£_HC @atom:*_bC**_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:B~_OS @atom:*_bB~*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:C!_C! @atom:*_bC!*_a*_d*_i* @atom:*_bC!*_a*_d*_i* - @bond:C!_C= @atom:*_bC!*_a*_d*_i* @atom:*_bC=*_a*_d*_i* - @bond:C!_CM @atom:*_bC!*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:C!_CR @atom:*_bC!*_a*_d*_i* @atom:*_bCR*_a*_d*_i* - @bond:C!_CS @atom:*_bC!*_a*_d*_i* @atom:*_bCS*_a*_d*_i* - @bond:C!_CU @atom:*_bC!*_a*_d*_i* @atom:*_bCU*_a*_d*_i* - @bond:C!_CV @atom:*_bC!*_a*_d*_i* @atom:*_bCV*_a*_d*_i* - @bond:C!_CW @atom:*_bC!*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:C!_C~ @atom:*_bC!*_a*_d*_i* @atom:*_bC~*_a*_d*_i* - @bond:C!_NA @atom:*_bC!*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:C!_NC @atom:*_bC!*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:C!_NE @atom:*_bC!*_a*_d*_i* @atom:*_bNE*_a*_d*_i* - @bond:C+_HC @atom:*_bC+*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:C2_C2 @atom:*_bC2*_a*_d*_i* @atom:*_bC2*_a*_d*_i* - @bond:C2_C3 @atom:*_bC2*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:C2_CA @atom:*_bC2*_a*_d*_i* @atom:*_bCA*_a*_d*_i* - @bond:C2_CC @atom:*_bC2*_a*_d*_i* @atom:*_bCC*_a*_d*_i* - @bond:C2_CD @atom:*_bC2*_a*_d*_i* @atom:*_bCD*_a*_d*_i* - @bond:C2_CH @atom:*_bC2*_a*_d*_i* @atom:*_bCH*_a*_d*_i* - @bond:C2_F~ @atom:*_bC2*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:C2_N2 @atom:*_bC2*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:C2_N3 @atom:*_bC2*_a*_d*_i* @atom:*_bN3*_a*_d*_i* - @bond:C2_NT @atom:*_bC2*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:C2_N~ @atom:*_bC2*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:C2_OH @atom:*_bC2*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:C2_OS @atom:*_bC2*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:C2_SH @atom:*_bC2*_a*_d*_i* @atom:*_bSH*_a*_d*_i* - @bond:C2_S~ @atom:*_bC2*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:C3_C3 @atom:*_bC3*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:C3_CH @atom:*_bC3*_a*_d*_i* @atom:*_bCH*_a*_d*_i* - @bond:C3_CM @atom:*_bC3*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:C3_N2 @atom:*_bC3*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:C3_N3 @atom:*_bC3*_a*_d*_i* @atom:*_bN3*_a*_d*_i* - @bond:C3_NT @atom:*_bC3*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:C3_N~ @atom:*_bC3*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:C3_N§ @atom:*_bC3*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:C3_OH @atom:*_bC3*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:C3_OS @atom:*_bC3*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:C3_SH @atom:*_bC3*_a*_d*_i* @atom:*_bSH*_a*_d*_i* - @bond:C3_S~ @atom:*_bC3*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:C7_C2 @atom:*_bC7*_a*_d*_i* @atom:*_bC2*_a*_d*_i* - @bond:C7_C3 @atom:*_bC7*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:C7_C7 @atom:*_bC7*_a*_d*_i* @atom:*_bC7*_a*_d*_i* - @bond:C7_CH @atom:*_bC7*_a*_d*_i* @atom:*_bCH*_a*_d*_i* - @bond:C7_CT @atom:*_bC7*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:C8_C2 @atom:*_bC8*_a*_d*_i* @atom:*_bC2*_a*_d*_i* - @bond:C8_C3 @atom:*_bC8*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:C8_C7 @atom:*_bC8*_a*_d*_i* @atom:*_bC7*_a*_d*_i* - @bond:C8_C8 @atom:*_bC8*_a*_d*_i* @atom:*_bC8*_a*_d*_i* - @bond:C8_CH @atom:*_bC8*_a*_d*_i* @atom:*_bCH*_a*_d*_i* - @bond:C8_CT @atom:*_bC8*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:C9_C7 @atom:*_bC9*_a*_d*_i* @atom:*_bC7*_a*_d*_i* - @bond:C9_C8 @atom:*_bC9*_a*_d*_i* @atom:*_bC8*_a*_d*_i* - @bond:C9_C9 @atom:*_bC9*_a*_d*_i* @atom:*_bC9*_a*_d*_i* - @bond:C=_C= @atom:*_bC=*_a*_d*_i* @atom:*_bC=*_a*_d*_i* - @bond:C=_CT @atom:*_bC=*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:C=_CZ @atom:*_bC=*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:C=_C~ @atom:*_bC=*_a*_d*_i* @atom:*_bC~*_a*_d*_i* - @bond:C=_HA @atom:*_bC=*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:C=_HC @atom:*_bC=*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:C=_N2 @atom:*_bC=*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:C=_N= @atom:*_bC=*_a*_d*_i* @atom:*_bN=*_a*_d*_i* - @bond:C=_NC @atom:*_bC=*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:C=_N~ @atom:*_bC=*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CA_Br @atom:*_bCA*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CA_C! @atom:*_bCA*_a*_d*_i* @atom:*_bC!*_a*_d*_i* - @bond:CA_C= @atom:*_bCA*_a*_d*_i* @atom:*_bC=*_a*_d*_i* - @bond:CA_CA @atom:*_bCA*_a*_d*_i* @atom:*_bCA*_a*_d*_i* - @bond:CA_CB @atom:*_bCA*_a*_d*_i* @atom:*_bCB*_a*_d*_i* - @bond:CA_CC @atom:*_bCA*_a*_d*_i* @atom:*_bCC*_a*_d*_i* - @bond:CA_CD @atom:*_bCA*_a*_d*_i* @atom:*_bCD*_a*_d*_i* - @bond:CA_CJ @atom:*_bCA*_a*_d*_i* @atom:*_bCJ*_a*_d*_i* - @bond:CA_CM @atom:*_bCA*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:CA_CN @atom:*_bCA*_a*_d*_i* @atom:*_bCN*_a*_d*_i* - @bond:CA_CT @atom:*_bCA*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CA_CW @atom:*_bCA*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:CA_CY @atom:*_bCA*_a*_d*_i* @atom:*_bCY*_a*_d*_i* - @bond:CA_CZ @atom:*_bCA*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:CA_Cl @atom:*_bCA*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CA_C| @atom:*_bCA*_a*_d*_i* @atom:*_bC|*_a*_d*_i* - @bond:CA_F~ @atom:*_bCA*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CA_HA @atom:*_bCA*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CA_I~ @atom:*_bCA*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CA_N2 @atom:*_bCA*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:CA_N3 @atom:*_bCA*_a*_d*_i* @atom:*_bN3*_a*_d*_i* - @bond:CA_NA @atom:*_bCA*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CA_NB @atom:*_bCA*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CA_NC @atom:*_bCA*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:CA_NO @atom:*_bCA*_a*_d*_i* @atom:*_bNO*_a*_d*_i* - @bond:CA_NT @atom:*_bCA*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:CA_NY @atom:*_bCA*_a*_d*_i* @atom:*_bNY*_a*_d*_i* - @bond:CA_NZ @atom:*_bCA*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* - @bond:CA_N~ @atom:*_bCA*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CA_OH @atom:*_bCA*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:CA_OS @atom:*_bCA*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CA_P~ @atom:*_bCA*_a*_d*_i* @atom:*_bP~*_a*_d*_i* - @bond:CA_SH @atom:*_bCA*_a*_d*_i* @atom:*_bSH*_a*_d*_i* - @bond:CA_S~ @atom:*_bCA*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:CB_C! @atom:*_bCB*_a*_d*_i* @atom:*_bC!*_a*_d*_i* - @bond:CB_CB @atom:*_bCB*_a*_d*_i* @atom:*_bCB*_a*_d*_i* - @bond:CB_CD @atom:*_bCB*_a*_d*_i* @atom:*_bCD*_a*_d*_i* - @bond:CB_CN @atom:*_bCB*_a*_d*_i* @atom:*_bCN*_a*_d*_i* - @bond:CB_CT @atom:*_bCB*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CB_CV @atom:*_bCB*_a*_d*_i* @atom:*_bCV*_a*_d*_i* - @bond:CB_NA @atom:*_bCB*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CB_NB @atom:*_bCB*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CB_NC @atom:*_bCB*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:CB_N§ @atom:*_bCB*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CB_OS @atom:*_bCB*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CC_CB @atom:*_bCC*_a*_d*_i* @atom:*_bCB*_a*_d*_i* - @bond:CC_CF @atom:*_bCC*_a*_d*_i* @atom:*_bCF*_a*_d*_i* - @bond:CC_CG @atom:*_bCC*_a*_d*_i* @atom:*_bCG*_a*_d*_i* - @bond:CC_CT @atom:*_bCC*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CC_CV @atom:*_bCC*_a*_d*_i* @atom:*_bCV*_a*_d*_i* - @bond:CC_CW @atom:*_bCC*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:CC_NA @atom:*_bCC*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CC_NB @atom:*_bCC*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CD_CC @atom:*_bCD*_a*_d*_i* @atom:*_bCC*_a*_d*_i* - @bond:CD_CD @atom:*_bCD*_a*_d*_i* @atom:*_bCD*_a*_d*_i* - @bond:CD_CN @atom:*_bCD*_a*_d*_i* @atom:*_bCN*_a*_d*_i* - @bond:CE_NB @atom:*_bCE*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CE_N§ @atom:*_bCE*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CF_CF @atom:*_bCF*_a*_d*_i* @atom:*_bCF*_a*_d*_i* - @bond:CF_F~ @atom:*_bCF*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CF_NB @atom:*_bCF*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CG_NA @atom:*_bCG*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CH_CH @atom:*_bCH*_a*_d*_i* @atom:*_bCH*_a*_d*_i* - @bond:CH_NT @atom:*_bCH*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:CH_N~ @atom:*_bCH*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CH_N§ @atom:*_bCH*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CH_OH @atom:*_bCH*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:CH_OS @atom:*_bCH*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CI_NC @atom:*_bCI*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:CJ_CJ @atom:*_bCJ*_a*_d*_i* @atom:*_bCJ*_a*_d*_i* - @bond:CJ_CM @atom:*_bCJ*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:CJ_N§ @atom:*_bCJ*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CK_H5 @atom:*_bCK*_a*_d*_i* @atom:*_bH5*_a*_d*_i* - @bond:CK_HA @atom:*_bCK*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CK_NA @atom:*_bCK*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CK_NB @atom:*_bCK*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CK_N§ @atom:*_bCK*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CM_Br @atom:*_bCM*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CM_C= @atom:*_bCM*_a*_d*_i* @atom:*_bC=*_a*_d*_i* - @bond:CM_CM @atom:*_bCM*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:CM_CT @atom:*_bCM*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CM_CY @atom:*_bCM*_a*_d*_i* @atom:*_bCY*_a*_d*_i* - @bond:CM_CZ @atom:*_bCM*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:CM_Cl @atom:*_bCM*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CM_F~ @atom:*_bCM*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CM_H4 @atom:*_bCM*_a*_d*_i* @atom:*_bH4*_a*_d*_i* - @bond:CM_HA @atom:*_bCM*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CM_HC @atom:*_bCM*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:CM_I~ @atom:*_bCM*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CM_NA @atom:*_bCM*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CM_NC @atom:*_bCM*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:CM_N~ @atom:*_bCM*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CM_N§ @atom:*_bCM*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CM_OH @atom:*_bCM*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:CM_OS @atom:*_bCM*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CM_S~ @atom:*_bCM*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:CN_NA @atom:*_bCN*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CO_C2 @atom:*_bCO*_a*_d*_i* @atom:*_bC2*_a*_d*_i* - @bond:CO_C3 @atom:*_bCO*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:CO_N§ @atom:*_bCO*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CO_OS @atom:*_bCO*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CP_C! @atom:*_bCP*_a*_d*_i* @atom:*_bC!*_a*_d*_i* - @bond:CP_CS @atom:*_bCP*_a*_d*_i* @atom:*_bCS*_a*_d*_i* - @bond:CP_CT @atom:*_bCP*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CP_HA @atom:*_bCP*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CP_NA @atom:*_bCP*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CP_NB @atom:*_bCP*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CP_NT @atom:*_bCP*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:CP_OH @atom:*_bCP*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:CP_OS @atom:*_bCP*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CP_SA__1 @atom:*_bCP*_a*_d*_i* @atom:*_bSA*_a*_d*_i* - @bond:CP_SA__2 @atom:*_bCP*_a*_d*_i* @atom:*_bSA*_a*_d*_i* - @bond:CP_SH @atom:*_bCP*_a*_d*_i* @atom:*_bSH*_a*_d*_i* - @bond:CP_S~ @atom:*_bCP*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:CQ_H5 @atom:*_bCQ*_a*_d*_i* @atom:*_bH5*_a*_d*_i* - @bond:CQ_HA @atom:*_bCQ*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CQ_N2 @atom:*_bCQ*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:CQ_NC @atom:*_bCQ*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:CQ_N~ @atom:*_bCQ*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CR_Br @atom:*_bCR*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CR_CS @atom:*_bCR*_a*_d*_i* @atom:*_bCS*_a*_d*_i* - @bond:CR_Cl @atom:*_bCR*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CR_F~ @atom:*_bCR*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CR_H5 @atom:*_bCR*_a*_d*_i* @atom:*_bH5*_a*_d*_i* - @bond:CR_HA @atom:*_bCR*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CR_I~ @atom:*_bCR*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CR_N2 @atom:*_bCR*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:CR_NA @atom:*_bCR*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CR_NB @atom:*_bCR*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CR_NC @atom:*_bCR*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:CR_NS @atom:*_bCR*_a*_d*_i* @atom:*_bNS*_a*_d*_i* - @bond:CR_NX @atom:*_bCR*_a*_d*_i* @atom:*_bNX*_a*_d*_i* - @bond:CR_SA @atom:*_bCR*_a*_d*_i* @atom:*_bSA*_a*_d*_i* - @bond:CR_S~ @atom:*_bCR*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:CS_Br @atom:*_bCS*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CS_CB @atom:*_bCS*_a*_d*_i* @atom:*_bCB*_a*_d*_i* - @bond:CS_CS @atom:*_bCS*_a*_d*_i* @atom:*_bCS*_a*_d*_i* - @bond:CS_CT @atom:*_bCS*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CS_CW @atom:*_bCS*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:CS_Cl @atom:*_bCS*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CS_F~ @atom:*_bCS*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CS_HA @atom:*_bCS*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CS_I~ @atom:*_bCS*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CS_NZ @atom:*_bCS*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* - @bond:CT_Br @atom:*_bCT*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CT_C+ @atom:*_bCT*_a*_d*_i* @atom:*_bC+*_a*_d*_i* - @bond:CT_C2 @atom:*_bCT*_a*_d*_i* @atom:*_bC2*_a*_d*_i* - @bond:CT_C3 @atom:*_bCT*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:CT_CO @atom:*_bCT*_a*_d*_i* @atom:*_bCO*_a*_d*_i* - @bond:CT_CT @atom:*_bCT*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CT_CU @atom:*_bCT*_a*_d*_i* @atom:*_bCU*_a*_d*_i* - @bond:CT_CZ @atom:*_bCT*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:CT_Cl @atom:*_bCT*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CT_F~ @atom:*_bCT*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CT_HC @atom:*_bCT*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:CT_I~ @atom:*_bCT*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CT_N2 @atom:*_bCT*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:CT_N3 @atom:*_bCT*_a*_d*_i* @atom:*_bN3*_a*_d*_i* - @bond:CT_NA @atom:*_bCT*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CT_NC @atom:*_bCT*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:CT_NE @atom:*_bCT*_a*_d*_i* @atom:*_bNE*_a*_d*_i* - @bond:CT_NM @atom:*_bCT*_a*_d*_i* @atom:*_bNM*_a*_d*_i* - @bond:CT_NO @atom:*_bCT*_a*_d*_i* @atom:*_bNO*_a*_d*_i* - @bond:CT_NT @atom:*_bCT*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:CT_NY @atom:*_bCT*_a*_d*_i* @atom:*_bNY*_a*_d*_i* - @bond:CT_NZ @atom:*_bCT*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* - @bond:CT_N^ @atom:*_bCT*_a*_d*_i* @atom:*_bN^*_a*_d*_i* - @bond:CT_N~ @atom:*_bCT*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CT_N§ @atom:*_bCT*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CT_OH @atom:*_bCT*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:CT_OS @atom:*_bCT*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CT_P+ @atom:*_bCT*_a*_d*_i* @atom:*_bP+*_a*_d*_i* - @bond:CT_P~ @atom:*_bCT*_a*_d*_i* @atom:*_bP~*_a*_d*_i* - @bond:CT_SH @atom:*_bCT*_a*_d*_i* @atom:*_bSH*_a*_d*_i* - @bond:CT_S~ @atom:*_bCT*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:CU_Br @atom:*_bCU*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CU_CA @atom:*_bCU*_a*_d*_i* @atom:*_bCA*_a*_d*_i* - @bond:CU_CS @atom:*_bCU*_a*_d*_i* @atom:*_bCS*_a*_d*_i* - @bond:CU_CW @atom:*_bCU*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:CU_CZ @atom:*_bCU*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:CU_Cl @atom:*_bCU*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CU_F~ @atom:*_bCU*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CU_HA @atom:*_bCU*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CU_I~ @atom:*_bCU*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CU_NB @atom:*_bCU*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CU_N~ @atom:*_bCU*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CV_Br @atom:*_bCV*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CV_CT @atom:*_bCV*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CV_CW @atom:*_bCV*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:CV_Cl @atom:*_bCV*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CV_F~ @atom:*_bCV*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CV_H4 @atom:*_bCV*_a*_d*_i* @atom:*_bH4*_a*_d*_i* - @bond:CV_HA @atom:*_bCV*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CV_I~ @atom:*_bCV*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CV_NB @atom:*_bCV*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CW_Br @atom:*_bCW*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CW_C=__1 @atom:*_bCW*_a*_d*_i* @atom:*_bC=*_a*_d*_i* - @bond:CW_C=__2 @atom:*_bCW*_a*_d*_i* @atom:*_bC=*_a*_d*_i* - @bond:CW_CM @atom:*_bCW*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:CW_CT @atom:*_bCW*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CW_CW @atom:*_bCW*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:CW_CY @atom:*_bCW*_a*_d*_i* @atom:*_bCY*_a*_d*_i* - @bond:CW_Cl @atom:*_bCW*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CW_F~ @atom:*_bCW*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CW_H4 @atom:*_bCW*_a*_d*_i* @atom:*_bH4*_a*_d*_i* - @bond:CW_HA @atom:*_bCW*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CW_I~ @atom:*_bCW*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CW_NA @atom:*_bCW*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CW_NB @atom:*_bCW*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CW_NT @atom:*_bCW*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:CW_N~ @atom:*_bCW*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CW_OA @atom:*_bCW*_a*_d*_i* @atom:*_bOA*_a*_d*_i* - @bond:CW_OS @atom:*_bCW*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CW_SA @atom:*_bCW*_a*_d*_i* @atom:*_bSA*_a*_d*_i* - @bond:CW_S~ @atom:*_bCW*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:CX_CT @atom:*_bCX*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CX_CX @atom:*_bCX*_a*_d*_i* @atom:*_bCX*_a*_d*_i* - @bond:CX_HA @atom:*_bCX*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CX_NA @atom:*_bCX*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CY_CP @atom:*_bCY*_a*_d*_i* @atom:*_bCP*_a*_d*_i* - @bond:CY_CT @atom:*_bCY*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CY_CY @atom:*_bCY*_a*_d*_i* @atom:*_bCY*_a*_d*_i* - @bond:CY_CZ @atom:*_bCY*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:CY_HC @atom:*_bCY*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:CY_NT @atom:*_bCY*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:CY_N^ @atom:*_bCY*_a*_d*_i* @atom:*_bN^*_a*_d*_i* - @bond:CY_N~ @atom:*_bCY*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CY_O^ @atom:*_bCY*_a*_d*_i* @atom:*_bO^*_a*_d*_i* - @bond:CY_S~ @atom:*_bCY*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:CZ_Br @atom:*_bCZ*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CZ_CZ @atom:*_bCZ*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:CZ_Cl @atom:*_bCZ*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CZ_F~ @atom:*_bCZ*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CZ_NZ @atom:*_bCZ*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* - @bond:CZ_S~ @atom:*_bCZ*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:C^_CY @atom:*_bC^*_a*_d*_i* @atom:*_bCY*_a*_d*_i* - @bond:C^_N^ @atom:*_bC^*_a*_d*_i* @atom:*_bN^*_a*_d*_i* - @bond:C^_O~ @atom:*_bC^*_a*_d*_i* @atom:*_bO~*_a*_d*_i* - @bond:C|_C! @atom:*_bC|*_a*_d*_i* @atom:*_bC!*_a*_d*_i* - @bond:C|_C= @atom:*_bC|*_a*_d*_i* @atom:*_bC=*_a*_d*_i* - @bond:C|_CT @atom:*_bC|*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:C|_CZ @atom:*_bC|*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:C|_C| @atom:*_bC|*_a*_d*_i* @atom:*_bC|*_a*_d*_i* - @bond:C|_HA @atom:*_bC|*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:C|_HC @atom:*_bC|*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:C|_NC @atom:*_bC|*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:C~_Br @atom:*_bC~*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:C~_C2 @atom:*_bC~*_a*_d*_i* @atom:*_bC2*_a*_d*_i* - @bond:C~_C3 @atom:*_bC~*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:C~_CA @atom:*_bC~*_a*_d*_i* @atom:*_bCA*_a*_d*_i* - @bond:C~_CB @atom:*_bC~*_a*_d*_i* @atom:*_bCB*_a*_d*_i* - @bond:C~_CD @atom:*_bC~*_a*_d*_i* @atom:*_bCD*_a*_d*_i* - @bond:C~_CH @atom:*_bC~*_a*_d*_i* @atom:*_bCH*_a*_d*_i* - @bond:C~_CJ @atom:*_bC~*_a*_d*_i* @atom:*_bCJ*_a*_d*_i* - @bond:C~_CM @atom:*_bC~*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:C~_CT @atom:*_bC~*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:C~_CV @atom:*_bC~*_a*_d*_i* @atom:*_bCV*_a*_d*_i* - @bond:C~_CW @atom:*_bC~*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:C~_CZ @atom:*_bC~*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:C~_Cl @atom:*_bC~*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:C~_C~ @atom:*_bC~*_a*_d*_i* @atom:*_bC~*_a*_d*_i* - @bond:C~_F~ @atom:*_bC~*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:C~_N= @atom:*_bC~*_a*_d*_i* @atom:*_bN=*_a*_d*_i* - @bond:C~_NA @atom:*_bC~*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:C~_NC @atom:*_bC~*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:C~_NM @atom:*_bC~*_a*_d*_i* @atom:*_bNM*_a*_d*_i* - @bond:C~_NT @atom:*_bC~*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:C~_NZ @atom:*_bC~*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* - @bond:C~_N~ @atom:*_bC~*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:C~_N§ @atom:*_bC~*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:C~_O2 @atom:*_bC~*_a*_d*_i* @atom:*_bO2*_a*_d*_i* - @bond:C~_OH @atom:*_bC~*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:C~_OS @atom:*_bC~*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:C~_O~ @atom:*_bC~*_a*_d*_i* @atom:*_bO~*_a*_d*_i* - @bond:C~_S= @atom:*_bC~*_a*_d*_i* @atom:*_bS=*_a*_d*_i* - @bond:C°_CM @atom:*_bC°*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:C°_O~ @atom:*_bC°*_a*_d*_i* @atom:*_bO~*_a*_d*_i* - @bond:D3_D3 @atom:*_bD3*_a*_d*_i* @atom:*_bD3*_a*_d*_i* - @bond:DM_Br @atom:*_bDM*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:DM_CA @atom:*_bDM*_a*_d*_i* @atom:*_bCA*_a*_d*_i* - @bond:DM_CM @atom:*_bDM*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:DM_CT @atom:*_bDM*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:DM_CZ @atom:*_bDM*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:DM_Cl @atom:*_bDM*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:DM_D3 @atom:*_bDM*_a*_d*_i* @atom:*_bD3*_a*_d*_i* - @bond:DM_DM @atom:*_bDM*_a*_d*_i* @atom:*_bDM*_a*_d*_i* - @bond:DM_F~ @atom:*_bDM*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:DM_HA @atom:*_bDM*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:DM_HC @atom:*_bDM*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:DM_HO @atom:*_bDM*_a*_d*_i* @atom:*_bHO*_a*_d*_i* - @bond:DM_HS @atom:*_bDM*_a*_d*_i* @atom:*_bHS*_a*_d*_i* - @bond:DM_H~ @atom:*_bDM*_a*_d*_i* @atom:*_bH~*_a*_d*_i* - @bond:DM_I~ @atom:*_bDM*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:DM_N3 @atom:*_bDM*_a*_d*_i* @atom:*_bN3*_a*_d*_i* - @bond:DM_NB @atom:*_bDM*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:DM_NC @atom:*_bDM*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:DM_NT @atom:*_bDM*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:DM_N~ @atom:*_bDM*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:DM_OH @atom:*_bDM*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:DM_ON @atom:*_bDM*_a*_d*_i* @atom:*_bON*_a*_d*_i* - @bond:DM_OS @atom:*_bDM*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:DM_OY @atom:*_bDM*_a*_d*_i* @atom:*_bOY*_a*_d*_i* - @bond:DM_O~ @atom:*_bDM*_a*_d*_i* @atom:*_bO~*_a*_d*_i* - @bond:DM_SZ @atom:*_bDM*_a*_d*_i* @atom:*_bSZ*_a*_d*_i* - @bond:DM_S~ @atom:*_bDM*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:H2_N2 @atom:*_bH2*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:H2_N~ @atom:*_bH2*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:H3_N2 @atom:*_bH3*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:H3_N3 @atom:*_bH3*_a*_d*_i* @atom:*_bN3*_a*_d*_i* - @bond:HC_CO @atom:*_bHC*_a*_d*_i* @atom:*_bCO*_a*_d*_i* - @bond:HC_CZ @atom:*_bHC*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:HC_C~ @atom:*_bHC*_a*_d*_i* @atom:*_bC~*_a*_d*_i* - @bond:HC_HC @atom:*_bHC*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:HO_OH @atom:*_bHO*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:HO_OS @atom:*_bHO*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:HS_SH @atom:*_bHS*_a*_d*_i* @atom:*_bSH*_a*_d*_i* - @bond:H~_N2 @atom:*_bH~*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:H~_N3 @atom:*_bH~*_a*_d*_i* @atom:*_bN3*_a*_d*_i* - @bond:H~_NA @atom:*_bH~*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:H~_NT @atom:*_bH~*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:H~_N~ @atom:*_bH~*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:H~_N§ @atom:*_bH~*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:NA_NB @atom:*_bNA*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:NB_NB @atom:*_bNB*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:NB_SA @atom:*_bNB*_a*_d*_i* @atom:*_bSA*_a*_d*_i* - @bond:NB_S~ @atom:*_bNB*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:NC_H~ @atom:*_bNC*_a*_d*_i* @atom:*_bH~*_a*_d*_i* - @bond:NC_NC @atom:*_bNC*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:NC_NZ @atom:*_bNC*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* - @bond:NC_ON @atom:*_bNC*_a*_d*_i* @atom:*_bON*_a*_d*_i* - @bond:NE_C~ @atom:*_bNE*_a*_d*_i* @atom:*_bC~*_a*_d*_i* - @bond:NE_H~ @atom:*_bNE*_a*_d*_i* @atom:*_bH~*_a*_d*_i* - @bond:NO_ON @atom:*_bNO*_a*_d*_i* @atom:*_bON*_a*_d*_i* - @bond:NS_CT @atom:*_bNS*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:NS_CW @atom:*_bNS*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:NT_NT @atom:*_bNT*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:NT_OH @atom:*_bNT*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:NT_OS @atom:*_bNT*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:NX_C! @atom:*_bNX*_a*_d*_i* @atom:*_bC!*_a*_d*_i* - @bond:NX_CW @atom:*_bNX*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:NX_NB @atom:*_bNX*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:NY_H~ @atom:*_bNY*_a*_d*_i* @atom:*_bH~*_a*_d*_i* - @bond:NZ_NZ @atom:*_bNZ*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* - @bond:N~_OH @atom:*_bN~*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:N~_ON @atom:*_bN~*_a*_d*_i* @atom:*_bON*_a*_d*_i* - @bond:N~_OS @atom:*_bN~*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:N~_S~ @atom:*_bN~*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:O2_P~ @atom:*_bO2*_a*_d*_i* @atom:*_bP~*_a*_d*_i* - @bond:OA_CR @atom:*_bOA*_a*_d*_i* @atom:*_bCR*_a*_d*_i* - @bond:OA_NB @atom:*_bOA*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:OH_CO @atom:*_bOH*_a*_d*_i* @atom:*_bCO*_a*_d*_i* - @bond:OH_P~ @atom:*_bOH*_a*_d*_i* @atom:*_bP~*_a*_d*_i* - @bond:OS_CR @atom:*_bOS*_a*_d*_i* @atom:*_bCR*_a*_d*_i* - @bond:OS_Cl @atom:*_bOS*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:OS_NB @atom:*_bOS*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:OS_OH @atom:*_bOS*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:OS_OS @atom:*_bOS*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:OS_P~ @atom:*_bOS*_a*_d*_i* @atom:*_bP~*_a*_d*_i* - @bond:O~_P~ @atom:*_bO~*_a*_d*_i* @atom:*_bP~*_a*_d*_i* - @bond:SY_C3 @atom:*_bSY*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:SY_C8 @atom:*_bSY*_a*_d*_i* @atom:*_bC8*_a*_d*_i* - @bond:SY_CA @atom:*_bSY*_a*_d*_i* @atom:*_bCA*_a*_d*_i* - @bond:SY_CM @atom:*_bSY*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:SY_CT @atom:*_bSY*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:SY_F~ @atom:*_bSY*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:SY_NT @atom:*_bSY*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:SY_N~ @atom:*_bSY*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:SY_OH @atom:*_bSY*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:SY_OS @atom:*_bSY*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:SY_OY @atom:*_bSY*_a*_d*_i* @atom:*_bOY*_a*_d*_i* - @bond:SZ_CT @atom:*_bSZ*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:SZ_OY @atom:*_bSZ*_a*_d*_i* @atom:*_bOY*_a*_d*_i* - @bond:Si_Br @atom:*_bSi*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:Si_CA @atom:*_bSi*_a*_d*_i* @atom:*_bCA*_a*_d*_i* - @bond:Si_CT @atom:*_bSi*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:Si_Cl @atom:*_bSi*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:Si_F~ @atom:*_bSi*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:Si_H~ @atom:*_bSi*_a*_d*_i* @atom:*_bH~*_a*_d*_i* - @bond:Si_I~ @atom:*_bSi*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:Si_NT @atom:*_bSi*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:Si_OH @atom:*_bSi*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:Si_OS @atom:*_bSi*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:Si_P~ @atom:*_bSi*_a*_d*_i* @atom:*_bP~*_a*_d*_i* - @bond:Si_Si @atom:*_bSi*_a*_d*_i* @atom:*_bSi*_a*_d*_i* - @bond:Si_S~ @atom:*_bSi*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:S~_S~ @atom:*_bS~*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:U~_OU @atom:*_bU~*_a*_d*_i* @atom:*_bOU*_a*_d*_i* - @bond:XB_Br @atom:*_bXB*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:XC_Cl @atom:*_bXC*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:XI_I~ @atom:*_bXI*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:Zn_N~ @atom:*_bZn*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:Zn_OH @atom:*_bZn*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:tipO_tipH @atom:*_btipO*_a*_d*_i* @atom:*_btipH*_a*_d*_i* - @bond:spcO_spcH @atom:*_bspcO*_a*_d*_i* @atom:*_bspcH*_a*_d*_i* - @bond:opcO_opcH @atom:*_bopcO*_a*_d*_i* @atom:*_bopcH*_a*_d*_i* - } # (end of bonds by type) - - - # ------- Angle Interactions: ------- - # https://docs.lammps.org/angle_harmonic.html - # Syntax: - # angle_coeff AngleTypeName parameters... - - - write_once("In Settings") { - angle_coeff @angle:C£_C2_CH 63.0 115.6 # TRP(OL) - angle_coeff @angle:C£_CB_CA 85. 134.9 # TRP(OL) - angle_coeff @angle:C£_CB_CC 85. 108.8 # TRP(OL) - angle_coeff @angle:C£_CB_CD 85. 134.9 # TRP(OL) - angle_coeff @angle:C£_CB_CN 85. 108.8 # TRP(OL) - angle_coeff @angle:C£_CC_NA 70. 108.7 # TRP(OL) - angle_coeff @angle:C£_CG_NA 70. 108.7 # TRP(OL) - angle_coeff @angle:C£_CT_CT 63.0 115.6 # TRP(OL) - angle_coeff @angle:C£_CT_HC 35. 109.5 # - angle_coeff @angle:C2_C£_CB 70. 128.6 # TRP(OL) - angle_coeff @angle:C2_C£_CC 70. 125. # TRP(OL) - angle_coeff @angle:C2_C£_CG 70. 125. # TRP(OL) - angle_coeff @angle:C2_C£_CW 70. 125. # TRP(OL) - angle_coeff @angle:CB_C£_CG 85. 106.4 # TRP(OL) - angle_coeff @angle:CB_C£_CT 70. 128.6 # TRP(OL) - angle_coeff @angle:CB_C£_CW 85. 106.4 # TRP(OL) - angle_coeff @angle:CT_C£_CW 70. 125. # TRP(OL) - angle_coeff @angle:HC_C£_CB 35. 126.8 # - angle_coeff @angle:HC_C£_CW 35. 126.8 # - angle_coeff @angle:Br_CM_HC 60. 114.0 # wlj - angle_coeff @angle:Br_CT_Br 78. 111.7 # wlj - angle_coeff @angle:Br_Si_CT 35. 110.5 # wlj - angle_coeff @angle:B~_OS_CT 92.6 108.6 # wlj - temp borate B3LYP - angle_coeff @angle:C!_C!_NA 63. 116.6 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C!_C!_NC 70. 120.0 # wlj 11/28/17 - angle_coeff @angle:C!_C=_C= 70. 118.1 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C!_C=_HA 35. 120.0 # wlj - angle_coeff @angle:C!_CA_C! 63. 120. # wlj - angle_coeff @angle:C!_CA_HA 35. 120. # wlj - angle_coeff @angle:C!_CA_NC 70. 124.0 # wlj " " " " - angle_coeff @angle:C!_CA_OH 70. 120. # MKD synonym for CA-CA-OH - angle_coeff @angle:C!_CB_CB 85. 117.3 # ADE - angle_coeff @angle:C!_CR_NA 70. 123.1 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C!_CR_NB 70. 125.2 # MKD MP2(full)/6-311G(d,p) changed from 130.0 - angle_coeff @angle:C!_CR_OS 70. 122.0 # wlj 12/06 - angle_coeff @angle:C!_CV_NB 35. 121.7 # wlj 6/13 - angle_coeff @angle:C!_CW_NA 70. 121.6 # wlj - angle_coeff @angle:C!_CW_NS 70. 121.6 # MKD synonym for C!-CW-NA - angle_coeff @angle:C!_CW_OS 70. 117.3 # MKD MP2(full)/6-311G(d,p) changed from 121.6 - angle_coeff @angle:C!_NA_CW 63. 125.2 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C!_NA_H~ 35. 118.0 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C!_NA_NB 63. 119.9 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C!_NC_DM 5.0 120.0 # wlj 8/07 - angle_coeff @angle:C!_NC_NC 70. 117.0 # MKD synonym for CA-NC-NC - angle_coeff @angle:C!_NE_C~ 63. 124.0 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:C!_NX_NB 63. 119.9 # MKD synonym for C!-NA-NB - angle_coeff @angle:C!_N~_S~ 70. 117. # wlj - angle_coeff @angle:C2_C2_C2 63.0 112.4 # PRO,LYS - angle_coeff @angle:C2_C2_C3 63.0 112.4 # alkanes - angle_coeff @angle:C2_C2_CA 63.0 112.4 # from C2-C2-C3 alkanes for SKF8 - angle_coeff @angle:C2_C2_CH 63.0 112.4 # MET - angle_coeff @angle:C2_C2_CO 63.0 112.4 # " - angle_coeff @angle:C2_C2_F~ 50. 109.5 # - angle_coeff @angle:C2_C2_N2 80.0 111.2 # ARG JCP 76, 1439 - angle_coeff @angle:C2_C2_N3 80.0 111.2 # LYS(OL) JCP 76, 1439 - angle_coeff @angle:C2_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:C2_C2_N~ 80.0 111.2 # PRO JCP 76, 1439 - angle_coeff @angle:C2_C2_OH 80.0 109.5 # alcohols - angle_coeff @angle:C2_C2_OS 80.0 109.5 # THF fit - angle_coeff @angle:C2_C2_S~ 50. 114.7 # MET SCHERAGA JPC 79,1428 - angle_coeff @angle:C2_C7_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C2_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C2_C8_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C2_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C2_C8_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C2_CA_CA 70. 120. # PHE(OL) - angle_coeff @angle:C2_CA_CB 70. 128.6 # TRP(OL) - angle_coeff @angle:C2_CA_CD 70. 120. # PHE(OL) - angle_coeff @angle:C2_CC_CF 70. 131.9 # HIS(OL) - angle_coeff @angle:C2_CC_CG 70. 129.05 # HIS(OL) - angle_coeff @angle:C2_CC_CV 70. 131.9 # HIS(OL) - angle_coeff @angle:C2_CC_CW 70. 129.05 # HIS(OL) - angle_coeff @angle:C2_CC_NA 70. 122.2 # HIS(OL) - angle_coeff @angle:C2_CC_NB 70. 121.05 # HIS(OL) - angle_coeff @angle:C2_CD_CD 70. 120. # PHE(OL) - angle_coeff @angle:C2_CH_C2 63.0 112.4 # alkanes - angle_coeff @angle:C2_CH_C3 63.0 112.4 # alkanes - angle_coeff @angle:C2_CH_CA 63.0 112.4 # from C2-CH-C3 alkanes for SKF8 - angle_coeff @angle:C2_CH_CH 63.0 111.5 # SUG,ILE - angle_coeff @angle:C2_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:C2_CH_N~ 80.0 109.7 # ALA JACS 94, 2657 - angle_coeff @angle:C2_CH_N§ 80.0 109.5 # SUG - angle_coeff @angle:C2_CH_OH 80.0 109.5 # alcohols - angle_coeff @angle:C2_CH_OS 80.0 109.5 # SUG - angle_coeff @angle:C2_CO_OS 80.0 109.5 # " - angle_coeff @angle:C2_CS_CC 70. 125. # - angle_coeff @angle:C2_CS_CG 70. 125. # - angle_coeff @angle:C2_CS_CW 70. 125. # - angle_coeff @angle:C2_CT_C2 40. 109.5 # - angle_coeff @angle:C2_CT_C3 40. 109.5 # - angle_coeff @angle:C2_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:C2_C~_N~ 70. 116.6 # GLY GELIN - angle_coeff @angle:C2_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 - angle_coeff @angle:C2_C~_O~ 80. 120.4 # ASN(OL) GELIN - angle_coeff @angle:C2_N2_CA 50. 123.2 # ARG(OL) - angle_coeff @angle:C2_N2_H2 35. 118.4 # ARG(OL) - angle_coeff @angle:C2_N2_H3 35. 118.4 # ARG(OL) - angle_coeff @angle:C2_N3_H3 35. 109.5 # LYS - angle_coeff @angle:C2_NT_C2 51.8 107.2 # " - angle_coeff @angle:C2_NT_C3 51.8 107.2 # " - angle_coeff @angle:C2_NT_H~ 43.2 108.1 # wlj MM3 based - angle_coeff @angle:C2_N~_C3 50. 121.9 # - angle_coeff @angle:C2_N~_CH 50. 118. # PRO(OL) DETAR JACS 99,1232 - angle_coeff @angle:C2_N~_H~ 38. 118.4 # AA(OL) - angle_coeff @angle:C2_OH_HO 55.0 108.5 # SUG,SER(OL,mod) - angle_coeff @angle:C2_OS_C2 100.0 111.8 # DME based - angle_coeff @angle:C2_OS_C3 100.0 111.8 # DME based - angle_coeff @angle:C2_OS_CO 100.0 113.0 # " - angle_coeff @angle:C2_OS_HO 55.0 108.5 # SUG - angle_coeff @angle:C2_OS_P~ 100.0 120.5 # SUG(OL) - angle_coeff @angle:C2_SH_HS 44. 96.0 # CYS(OL) - angle_coeff @angle:C2_SH_LP 150. 96.7 # - angle_coeff @angle:C2_S~_C3 62. 98.9 # MET(OL) - angle_coeff @angle:C2_S~_LP 150. 96.7 # - angle_coeff @angle:C2_S~_S~ 68. 103.7 # CYX(OL) SCHERAGA JPC 79,1428 - angle_coeff @angle:C3_C2_C3 63.0 112.4 # alkanes - angle_coeff @angle:C3_C2_CH 63.0 112.4 # ILE - angle_coeff @angle:C3_C2_CO 63.0 112.4 # " - angle_coeff @angle:C3_C2_CT 63.0 112.4 # from C3-C2-CH ILE, alkanes for SKF8 - angle_coeff @angle:C3_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:C3_C2_OH 80.0 109.5 # alcohols - angle_coeff @angle:C3_C2_OS 80.0 109.5 # MEE - angle_coeff @angle:C3_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C3_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C3_CH_C3 63.0 111.5 # VAL - angle_coeff @angle:C3_CH_CH 63.0 111.5 # ILE - angle_coeff @angle:C3_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:C3_CH_N~ 80. 109.5 # ** - angle_coeff @angle:C3_CH_OH 80.0 109.5 # THR - angle_coeff @angle:C3_CH_OS 80.0 109.5 # wlj - guess - angle_coeff @angle:C3_CM_CJ 85. 119.7 # THY - angle_coeff @angle:C3_CO_C3 40.0 109.5 # " - angle_coeff @angle:C3_CO_OS 80.0 109.5 # " - angle_coeff @angle:C3_CT_C3 40. 109.5 # - angle_coeff @angle:C3_CT_C~ 63. 109.5 # from CA-CT-CT - angle_coeff @angle:C3_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:C3_C~_N~ 70. 116.6 # ACET(OL) BENEDETTI - angle_coeff @angle:C3_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 - angle_coeff @angle:C3_C~_O~ 80. 120.4 # ACET(OL) - angle_coeff @angle:C3_N2_CA 50. 123.2 # ARG(OL) - angle_coeff @angle:C3_N2_H2 35. 118.4 # ARG(OL) - angle_coeff @angle:C3_N3_H3 35. 109.5 # - angle_coeff @angle:C3_NT_C3 51.8 107.2 # " - angle_coeff @angle:C3_NT_H~ 43.2 108.1 # wlj MM3 based - angle_coeff @angle:C3_N~_H~ 38. 118.4 # - angle_coeff @angle:C3_N§_CB 70. 125.8 # 9 methylated guan,aden - angle_coeff @angle:C3_N§_CE 70. 128.8 # Methylated purines - angle_coeff @angle:C3_N§_CK 70. 128.8 # - angle_coeff @angle:C3_OH_HO 55.0 108.5 # SUG,SER(OL,mod) - angle_coeff @angle:C3_OS_CO 100.0 113.0 # " - angle_coeff @angle:C3_OS_P~ 100.0 120.5 # DMPhos based - angle_coeff @angle:C3_SH_HS 44. 96.0 # CYS(OL) - angle_coeff @angle:C3_SH_LP 150. 96.7 # - angle_coeff @angle:C3_S~_LP 150. 96.7 # - angle_coeff @angle:C3_S~_S~ 68. 103.7 # CYX(OL) SCHERAGA JPC 79,1428 - angle_coeff @angle:C7_C7_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C7_C7_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C7_C7_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C7_C7_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C7_C7_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C7_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C7_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C7_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C7_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C7_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C7_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C8_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C8_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C8_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C8_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C8_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C8_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_SY_C3 62. 98.9 # - angle_coeff @angle:C9_C7_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C7_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C7_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C7_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C7_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C7_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C8_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C8_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C8_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C8_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C8_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C8_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C8_SY 70. 118. # - angle_coeff @angle:C=_C!_C! 63. 123.9 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C=_C!_CR 63. 126.0 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C=_C!_CS 63. 124.2 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C=_C!_CW 63. 124.7 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C=_C!_NA 70. 119.6 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C=_C!_NX 63. 123.8 # MKD MP2(full)/6-311G(d,p) - new - external NA connected to pyridone - angle_coeff @angle:C=_C=_CT 70. 124.0 # wlj - angle_coeff @angle:C=_C=_HA 35. 120.0 # wlj - angle_coeff @angle:C=_C=_HC 35. 120.0 # wlj - angle_coeff @angle:C=_CA_NC 70. 121.5 # - angle_coeff @angle:C=_CM_CM 85. 117.0 # - angle_coeff @angle:C=_CM_C~ 85. 121.7 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C=_CM_HA 35. 120.0 # wlj - angle_coeff @angle:C=_CM_HC 35. 120.0 # wlj - angle_coeff @angle:C=_CM_OH 70. 123. # wlj - angle_coeff @angle:C=_CM_OS 70. 123. # wlj - angle_coeff @angle:C=_CT_HC 35. 109.5 # wlj - angle_coeff @angle:C=_CZ_CZ 160. 180. # wlj - angle_coeff @angle:C=_CZ_NZ 150. 180. # wlj - angle_coeff @angle:C=_C|_CT 70. 124.0 # wlj - angle_coeff @angle:C=_C|_HC 35. 120.0 # wlj - angle_coeff @angle:C=_C~_CT 70. 116. # wlj - angle_coeff @angle:C=_C~_HC 80. 116. # wlj - angle_coeff @angle:C=_C~_O~ 80. 124. # wlj - angle_coeff @angle:C=_N~_H~ 35. 119.8 # wlj - angle_coeff @angle:CA_Br_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CA_Br_XB 200. 180.0 # wlj 9/11 halogen bonding - angle_coeff @angle:CA_C!_C! 63. 120. # wlj - angle_coeff @angle:CA_C!_CA 63. 120. # wlj - angle_coeff @angle:CA_C!_CB 63. 120. # wlj - angle_coeff @angle:CA_C!_CR 63. 120. # wlj - angle_coeff @angle:CA_C!_CS 63. 120. # wlj - angle_coeff @angle:CA_C!_CU 63. 120. # wlj - angle_coeff @angle:CA_C!_CV 63. 120. # wlj - angle_coeff @angle:CA_C!_CW 63. 120. # wlj - angle_coeff @angle:CA_C!_NC 70. 124.0 # wlj " " " " - angle_coeff @angle:CA_C!_NE 63. 120.0 # MKD - angle_coeff @angle:CA_C2_CH 63. 114. # PHE(OL) SCH JPC 79,2379 - angle_coeff @angle:CA_C=_CM 85. 117.0 # - angle_coeff @angle:CA_C=_HC 35. 123.3 # - angle_coeff @angle:CA_CA_Br 75. 120.0 # wlj - angle_coeff @angle:CA_CA_C! 63. 120. # wlj - angle_coeff @angle:CA_CA_C= 70. 124. # wlj - angle_coeff @angle:CA_CA_CA 63. 120. # PHE(OL) - angle_coeff @angle:CA_CA_CB 63. 120. # wlj - angle_coeff @angle:CA_CA_CC 85. 120. # Added DSM (from CA-CA-CA) - angle_coeff @angle:CA_CA_CM 70. 124. # wlj/mp - angle_coeff @angle:CA_CA_CN 85. 120. # TRP(OL) - angle_coeff @angle:CA_CA_CT 70. 120. # PHE(OL) - angle_coeff @angle:CA_CA_CW 70. 107.4 # wlj 1/97 based on pyrrole - angle_coeff @angle:CA_CA_CY 70. 120.7 # " - angle_coeff @angle:CA_CA_CZ 70. 120. # wlj - angle_coeff @angle:CA_CA_Cl 75. 120.0 # wlj - angle_coeff @angle:CA_CA_C| 70. 124. # wlj/mp - angle_coeff @angle:CA_CA_DM 10.0 90. # dummy - angle_coeff @angle:CA_CA_F~ 80. 120.0 # wlj - angle_coeff @angle:CA_CA_HA 35. 120. # - angle_coeff @angle:CA_CA_I~ 75. 120.0 # wlj - angle_coeff @angle:CA_CA_N2 70. 120.1 # wlj - angle_coeff @angle:CA_CA_N3 70. 120. # wlj anilinium - angle_coeff @angle:CA_CA_NA 70. 108.7 # TRP(OL) - angle_coeff @angle:CA_CA_NB 70. 108.7 # Added DSM (from CA-CA-NA) - angle_coeff @angle:CA_CA_NC 70. 124.0 # wlj " " " " - angle_coeff @angle:CA_CA_NO 85. 120.0 # wlj nitro - angle_coeff @angle:CA_CA_NT 70. 120. # wlj/rr anilines - angle_coeff @angle:CA_CA_NZ 80. 120. # wlj 10/04 " - angle_coeff @angle:CA_CA_N~ 70. 120.0 # Added DSM (from CA-CA-NA) - angle_coeff @angle:CA_CA_OH 70. 120. # - angle_coeff @angle:CA_CA_OS 70. 120. # wlj - angle_coeff @angle:CA_CA_SH 70. 120. # wlj - angle_coeff @angle:CA_CA_Si 45. 121.0 # wlj - angle_coeff @angle:CA_CB_CA 85. 134.9 # TRP(OL) - angle_coeff @angle:CA_CB_CB 85. 117.3 # ADE - angle_coeff @angle:CA_CB_CC 85. 108.8 # TRP(OL) - angle_coeff @angle:CA_CB_CN 85. 116.2 # TRP - angle_coeff @angle:CA_CB_CT 70. 120. # Added DSM (from CA-CA-CT) - angle_coeff @angle:CA_CB_NB 70. 132.4 # ADE - angle_coeff @angle:CA_CB_NC 70. 118.4 # wlj 7/14 - angle_coeff @angle:CA_CC_NA 70. 132.8 # TRP(OL) - angle_coeff @angle:CA_CD_CD 85. 120. # PHE - angle_coeff @angle:CA_CF_F~ 50. 109.5 # wlj - angle_coeff @angle:CA_CH_OS 80.0 109.5 # SUG from AMBER/BOSS for SKF8 - angle_coeff @angle:CA_CJ_CJ 85. 117.0 # CYT - angle_coeff @angle:CA_CM_CM 85. 117.0 # - angle_coeff @angle:CA_CM_CT 85. 119.7 # wlj/mp - angle_coeff @angle:CA_CM_HC 35. 123.3 # - angle_coeff @angle:CA_CN_CB 85. 122.7 # TRP - angle_coeff @angle:CA_CN_NA 70. 132.8 # TRP(OL) - angle_coeff @angle:CA_CT_Br 69. 110.0 # wlj - angle_coeff @angle:CA_CT_C2 63.0 114.0 # " - angle_coeff @angle:CA_CT_CA 40.0 109.5 # " - angle_coeff @angle:CA_CT_CT 63. 114. # PHE(OL) SCH JPC 79,2379 - angle_coeff @angle:CA_CT_C~ 63.0 112.0 # wlj - angle_coeff @angle:CA_CT_F~ 50. 109.5 # wlj - angle_coeff @angle:CA_CT_HC 35. 109.5 # - angle_coeff @angle:CA_CT_NA 80.0 111.2 # wlj - angle_coeff @angle:CA_CT_NT 80.0 111.2 # wlj - angle_coeff @angle:CA_CT_N~ 80.0 111.2 # MKD parameter taken from CA-CT-NT - angle_coeff @angle:CA_CT_OH 50. 109.5 # wlj - angle_coeff @angle:CA_CT_OS 50. 109.5 # - angle_coeff @angle:CA_CT_P~ 43. 109.5 # " - angle_coeff @angle:CA_CT_S~ 50. 114.7 # wlj - angle_coeff @angle:CA_CU_HA 35. 128.6 # " - angle_coeff @angle:CA_CV_CB 70. 116.0 # wlj 6/14 ai - angle_coeff @angle:CA_CV_NB 70. 111.0 # wlj - angle_coeff @angle:CA_CW_NA 70. 121.6 # wlj - angle_coeff @angle:CA_CY_O^ 37.5 114.0 # " - angle_coeff @angle:CA_CZ_CZ 160. 180. # wlj - angle_coeff @angle:CA_CZ_NZ 150. 180. # wlj - angle_coeff @angle:CA_Cl_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CA_Cl_XC 200. 180.0 # wlj 9/11 - angle_coeff @angle:CA_C|_C| 85. 117.0 # - angle_coeff @angle:CA_C|_HC 35. 123.3 # - angle_coeff @angle:CA_C~_CA 85. 120. # TYR(OL) GELIN - angle_coeff @angle:CA_C~_HC 35. 115.0 # wlj - angle_coeff @angle:CA_C~_N~ 70. 115.5 # wlj 8/97 benzamide - angle_coeff @angle:CA_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 - angle_coeff @angle:CA_C~_OH 70. 120. # TYR(OL) GELIN - angle_coeff @angle:CA_C~_O~ 80. 120.4 # wlj - angle_coeff @angle:CA_F~_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CA_I~_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CA_I~_XI 200. 180.0 # wlj 9/11 - angle_coeff @angle:CA_N2_CA 50. 121.9 # wlj - angle_coeff @angle:CA_N2_CT 50. 123.2 # ARG(OL) - angle_coeff @angle:CA_N2_H2 35. 120. # ADE,CYT,GUA,ARG - angle_coeff @angle:CA_N2_H3 35. 120. # ADE,CYT,GUA,ARG - angle_coeff @angle:CA_N2_H~ 35. 120. # ARG(OL) - angle_coeff @angle:CA_N3_CT 55. 114.0 # wlj - angle_coeff @angle:CA_N3_H3 35. 109.5 # wlj anilinium - angle_coeff @angle:CA_NA_CA 70. 125.2 # Added DSM (from C -NA-CA) - angle_coeff @angle:CA_NA_CC 70. 111.6 # TRP(OL) - angle_coeff @angle:CA_NA_CK 70. 109.8 # wlj - angle_coeff @angle:CA_NA_H~ 35. 118.0 # GUA - angle_coeff @angle:CA_NB_CA 70. 125.2 # Added DSM (from C -NA-CA) - angle_coeff @angle:CA_NC_C! 70. 117.0 # wlj " " " " - angle_coeff @angle:CA_NC_CA 70. 117.0 # wlj " " " " - angle_coeff @angle:CA_NC_CB 70. 112.2 # GUA - angle_coeff @angle:CA_NC_CI 70. 118.6 # ADE - angle_coeff @angle:CA_NC_CQ 70. 118.6 # - angle_coeff @angle:CA_NC_CT 50. 118. # wlj - angle_coeff @angle:CA_NC_DM 5.0 120.0 # wlj 8/07 - angle_coeff @angle:CA_NC_H~ 35. 113.0 # jtr: neutral ARG - angle_coeff @angle:CA_NC_NC 70. 117.0 # wlj pyridazine - angle_coeff @angle:CA_NO_ON 80. 117.5 # wlj nitro - angle_coeff @angle:CA_NT_CA 50.0 116.0 # wlj anilines 9/06 - angle_coeff @angle:CA_NT_CT 50.0 116.0 # wlj anilines 9/06 - angle_coeff @angle:CA_NT_CY 50. 109.5 # nev, copy from CA-NT-CT rcr HIVRT - angle_coeff @angle:CA_NT_C~ 63.0 112.0 # nev, copy from CA-CT-C rcr HIVRT - angle_coeff @angle:CA_NT_DM 10.0 109.5 # wlj - angle_coeff @angle:CA_NT_H~ 35.0 116.0 # wlj anilines 9/06 - angle_coeff @angle:CA_NT_SY 50.0 108.6 # nev, copy from CT-CT-SY rcr HIVRT - angle_coeff @angle:CA_NY_CT 50. 120.5 # jtr: neutral ARG - angle_coeff @angle:CA_NY_H~ 50. 112.5 # jtr: neutral ARG - angle_coeff @angle:CA_NZ_CZ 170. 180. # wlj 10/04 " - angle_coeff @angle:CA_N~_CA 70. 118.0 # wlj pyridine N-oxide - angle_coeff @angle:CA_N~_CS 70. 118.0 # wlj - angle_coeff @angle:CA_N~_CT 50. 118. # wlj - angle_coeff @angle:CA_N~_CU 70. 118.0 # wlj - angle_coeff @angle:CA_N~_CW 70. 118.0 # wlj - angle_coeff @angle:CA_N~_H~ 35. 119.8 # Added DSM (from C -N -H) - angle_coeff @angle:CA_N~_ON 70. 121.0 # wlj " " " " - angle_coeff @angle:CA_OH_DM 10.0 109.47 # wlj - angle_coeff @angle:CA_OH_HO 35. 113.0 # - angle_coeff @angle:CA_OS_C2 100.0 111.8 # AMBER(MMOD) 9/9/91 - angle_coeff @angle:CA_OS_CA 75. 116.3 # MKD MP2(full)/6-311G(d,p) - biaryl ethers, changed from 111.0 - angle_coeff @angle:CA_OS_DM 10.0 109.47 # wlj - angle_coeff @angle:CA_OS_P~ 100.0 120.5 # mll - angle_coeff @angle:CA_OS_SY 62.0 123.0 # - angle_coeff @angle:CA_P~_OH 45.0 109.5 # wlj 11/95 - angle_coeff @angle:CA_P~_OS 45.0 109.5 # wlj 11/95 - angle_coeff @angle:CA_P~_O~ 45.0 109.5 # wlj 11/95 - angle_coeff @angle:CA_SH_HS 50. 96.0 # wlj - angle_coeff @angle:CA_SY_CT 62.0 102.0 # - angle_coeff @angle:CA_SY_F~ 62.0 96.1 # wlj 9/19 - angle_coeff @angle:CA_SY_OY 74. 107.2 # wlj 9/19 - angle_coeff @angle:CA_Si_CT 40. 112.5 # wlj - angle_coeff @angle:CA_S~_CM 62. 104.2 # hept, adjusted from CT-S -CT rcr HIVRT - angle_coeff @angle:CA_S~_CT 65. 97.0 # thioanisole JT-R 2014/04 MP2/cc-pVTZ (was 62,104.2 adj. rcr HIVRT) - angle_coeff @angle:CB_C!_C! 63. 120. # wlj - angle_coeff @angle:CB_CA_CB 63. 120. # wlj - angle_coeff @angle:CB_CA_CT 70. 128.6 # - angle_coeff @angle:CB_CA_CW 63.0 106.4 # - angle_coeff @angle:CB_CA_HA 35. 120.0 # - angle_coeff @angle:CB_CA_N2 70. 123.5 # ADE - angle_coeff @angle:CB_CA_NA 70. 108.7 # Added DSM (from CA-CA-NA) - angle_coeff @angle:CB_CA_NC 70. 117.3 # ADE - angle_coeff @angle:CB_CB_CB 63. 120. # wlj - angle_coeff @angle:CB_CB_CC 85. 120. # Added DSM (from CA-CA-CA) - angle_coeff @angle:CB_CB_CS 70. 107.3 # " - angle_coeff @angle:CB_CB_CT 70. 120. # Added DSM (from CA-CA-CT) - angle_coeff @angle:CB_CB_NA 70. 106.2 # wlj - angle_coeff @angle:CB_CB_NB 70. 111.0 # GUA,ADE - angle_coeff @angle:CB_CB_NC 70. 127.7 # GUA,ADE - angle_coeff @angle:CB_CB_N~ 70. 127.7 # wlj - angle_coeff @angle:CB_CB_N§ 70. 106.2 # GUA,ADE - angle_coeff @angle:CB_CC_CA 85. 122.7 # TRP - angle_coeff @angle:CB_CC_CD 85. 122.7 # TRP - angle_coeff @angle:CB_CC_NA 70. 104.4 # - angle_coeff @angle:CB_CD_CD 85. 120. # TRP(OL) - angle_coeff @angle:CB_CN_CD 85. 122.7 # TRP - angle_coeff @angle:CB_CN_NA 70. 104.4 # - angle_coeff @angle:CB_CS_CG 85. 106.4 # - angle_coeff @angle:CB_CS_CS 70. 107.3 # " - angle_coeff @angle:CB_CS_CT 70. 128.6 # - angle_coeff @angle:CB_CS_CW 85. 106.4 # - angle_coeff @angle:CB_CS_HA 35. 120.0 # bhap, copy from CB-CA-HA rcr HIVRT - angle_coeff @angle:CB_CT_CT 63. 114. # Added DSM (from CA-CT-CT) - angle_coeff @angle:CB_CT_HC 35. 109.5 # Added DSM (from CA-CT-HC) - angle_coeff @angle:CB_CV_NA 70. 111.3 # GUA - angle_coeff @angle:CB_CV_NB 70. 111.0 # wlj 6/14 ai - angle_coeff @angle:CB_C~_NA 70. 111.3 # GUA - angle_coeff @angle:CB_C~_N~ 70. 111.3 # wlj - angle_coeff @angle:CB_C~_O~ 80. 125.0 # GUA wlj changed from 128.8 5/17 - angle_coeff @angle:CB_NA_CK 70. 105.4 # wlj - angle_coeff @angle:CB_NA_CR 70. 109.8 # wlj - angle_coeff @angle:CB_NA_CT 70. 125.8 # wlj - angle_coeff @angle:CB_NA_CW 70. 109.8 # wlj " " " " - angle_coeff @angle:CB_NA_H~ 30. 125.8 # wlj - angle_coeff @angle:CB_NA_NB 56. 113.1 # " - angle_coeff @angle:CB_NB_CE 70. 103.8 # GUA,ADE - angle_coeff @angle:CB_NB_CK 70. 103.8 # - angle_coeff @angle:CB_NC_C! 70. 117.0 # wlj " " " " - angle_coeff @angle:CB_NC_CI 70. 111.0 # ADE - angle_coeff @angle:CB_NC_CQ 70. 111.0 # - angle_coeff @angle:CB_N§_CE 70. 105.4 # GUA,ADE - angle_coeff @angle:CB_N§_CH 70. 125.8 # GUA,ADE - angle_coeff @angle:CB_N§_CK 70. 105.4 # - angle_coeff @angle:CB_N§_CO 70. 125.8 # jtr (12/7/01) - angle_coeff @angle:CB_N§_CT 70. 125.8 # - angle_coeff @angle:CB_N§_H~ 30. 125.8 # - angle_coeff @angle:CB_OS_DM 10.0 125. # wlj - angle_coeff @angle:CB_S~_CB 74. 97.0 # wlj - angle_coeff @angle:CB_S~_N~ 74. 92.4 # wlj - angle_coeff @angle:CC_C2_CH 63.0 113.1 # HIS(OL) - angle_coeff @angle:CC_CA_HA 35. 120.0 # - angle_coeff @angle:CC_CF_NB 70. 109.9 # HIS(OL) - angle_coeff @angle:CC_CG_NA 70. 105.9 # HIS(OL) - angle_coeff @angle:CC_CT_CT 63.0 113.1 # HIS(OL) - angle_coeff @angle:CC_CT_HC 35. 109.5 # - angle_coeff @angle:CC_NA_CC 70. 111.6 # TRP(OL) - angle_coeff @angle:CC_NA_CP 70. 107.30 # HIS(OL) - angle_coeff @angle:CC_NA_CR 70. 120.00 # HIS(OL) - angle_coeff @angle:CC_NA_H~ 35. 120.00 # HIS(OL) - angle_coeff @angle:CC_NB_CP 70. 105.3 # HIS(OL) - angle_coeff @angle:CC_NB_CR 70. 117.0 # HIS(OL) - angle_coeff @angle:CD_C2_CH 63. 114. # PHE(OL) SCH JPC 79,2379 - angle_coeff @angle:CD_CA_CD 85. 120. # PHE(OL) - angle_coeff @angle:CD_CB_CN 85. 116.2 # TRP - angle_coeff @angle:CD_CC_NA 70. 132.8 # TRP(OL) - angle_coeff @angle:CD_CD_CC 85. 120. # TRP(OL) - angle_coeff @angle:CD_CD_CD 85. 120. # PHE(OL) - angle_coeff @angle:CD_CD_CN 85. 120. # TRP(OL) - angle_coeff @angle:CD_CN_NA 70. 132.8 # TRP(OL) - angle_coeff @angle:CD_C~_CD 85. 120. # TYR(OL) GELIN - angle_coeff @angle:CD_C~_OH 70. 120. # TYR(OL) GELIN - angle_coeff @angle:CE_N§_CH 70. 128.8 # GUA,ADE - angle_coeff @angle:CE_N§_CT 70. 128.8 # - angle_coeff @angle:CE_N§_H~ 35. 127.3 # - angle_coeff @angle:CF_CC_NA 70. 105.9 # HIS(OL) - angle_coeff @angle:CF_CF_CF 58.35 112.7 # wlj - angle_coeff @angle:CF_CF_F~ 50. 109.5 # wlj - angle_coeff @angle:CF_NB_CP 70. 105.3 # HIS(OL) - angle_coeff @angle:CF_NB_CR 70. 105.3 # HIS(OL) - angle_coeff @angle:CG_CC_NA 70. 108.75 # HIS(OL) - angle_coeff @angle:CG_CC_NB 70. 109.9 # HIS(OL) - angle_coeff @angle:CG_NA_CN 70. 111.6 # TRP(OL) - angle_coeff @angle:CG_NA_CP 70. 107.3 # HIS(OL) - angle_coeff @angle:CG_NA_CR 70. 107.3 # HIS(OL) - angle_coeff @angle:CG_NA_H~ 35. 126.35 # HIS(OL) - angle_coeff @angle:CH_C2_CH 63.0 112.4 # SUG,LEU - angle_coeff @angle:CH_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:CH_C2_OH 80.0 109.5 # SER,end sugar - angle_coeff @angle:CH_C2_OS 80.0 109.5 # SUG - angle_coeff @angle:CH_C2_SH 50.0 108.6 # CYS - angle_coeff @angle:CH_C2_S~ 50. 114.7 # CYX SCHERAGA JPC 79,1428 - angle_coeff @angle:CH_C7_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CH_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CH_C7_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CH_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CH_C8_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CH_CA_CA 70. 120. # from C2-CA-CA PHE(OL) for SKF8 - angle_coeff @angle:CH_CH_CH 63.0 111.5 # SUG - angle_coeff @angle:CH_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:CH_CH_N~ 80.0 109.7 # ILE JACS 94, 2657 - angle_coeff @angle:CH_CH_N§ 80.0 109.5 # SUG - angle_coeff @angle:CH_CH_OH 80.0 109.5 # THR,end sugar - angle_coeff @angle:CH_CH_OS 80.0 109.5 # SUG - angle_coeff @angle:CH_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:CH_C~_N~ 70. 116.6 # AA(OL) - angle_coeff @angle:CH_C~_O2 65. 117. # AA(OL) SCH JPC 79,2379 - angle_coeff @angle:CH_C~_OH 70. 115. # ACID(OL) SCH JPC 79,2379 - angle_coeff @angle:CH_C~_OS 81. 111.4 # from FK506, SKF8 - angle_coeff @angle:CH_C~_O~ 80. 120.4 # AA(OL) - angle_coeff @angle:CH_NT_C2 51.8 107.2 # " - angle_coeff @angle:CH_NT_C3 51.8 107.2 # " - angle_coeff @angle:CH_NT_CH 51.8 107.2 # " - angle_coeff @angle:CH_NT_H~ 43.2 108.1 # wlj MM3 based - angle_coeff @angle:CH_N~_H~ 38. 118.4 # AA(OL) - angle_coeff @angle:CH_N§_CJ 70. 121.2 # URA,CYT - angle_coeff @angle:CH_N§_CK 70. 128.8 # - angle_coeff @angle:CH_OH_HO 55.0 108.5 # THR(OL),SUG - angle_coeff @angle:CH_OS_CH 100.0 111.8 # SUG(dme based) - angle_coeff @angle:CH_OS_CO 100.0 113.0 # " - angle_coeff @angle:CH_OS_HO 55.0 108.5 # SUG - angle_coeff @angle:CH_OS_P~ 100.0 120.5 # SUG - angle_coeff @angle:CJ_CA_N2 70. 120.1 # CYT - angle_coeff @angle:CJ_CA_NC 70. 121.5 # CYT - angle_coeff @angle:CJ_CJ_N§ 70. 121.2 # CYT - angle_coeff @angle:CJ_CM_CT 85. 119.7 # - angle_coeff @angle:CJ_C~_NA 70. 114.1 # URA - angle_coeff @angle:CJ_C~_O~ 80. 125.3 # URA - angle_coeff @angle:CJ_N§_CT 70. 121.2 # - angle_coeff @angle:CJ_N§_H~ 35. 119.2 # - angle_coeff @angle:CK_NA_CT 70. 128.8 # wlj - angle_coeff @angle:CK_NA_H~ 30. 128.8 # wlj - angle_coeff @angle:CK_N§_CO 70. 128.8 # jtr (12/7/01) - angle_coeff @angle:CK_N§_CT 70. 128.8 # - angle_coeff @angle:CK_N§_H~ 30. 128.8 # - angle_coeff @angle:CM_Br_XB 200. 180.0 # wlj 9/11 halogen bonding - angle_coeff @angle:CM_C=_C= 70. 124.0 # wlj - angle_coeff @angle:CM_C=_CT 70. 124.0 # wlj - angle_coeff @angle:CM_C=_C~ 70. 118.7 # wlj - angle_coeff @angle:CM_C=_HA 35. 120.0 # wlj - angle_coeff @angle:CM_C=_HC 35. 120.0 # wlj - angle_coeff @angle:CM_C=_N= 70. 121.2 # - angle_coeff @angle:CM_C=_NC 70. 121.5 # - angle_coeff @angle:CM_C=_N~ 70. 120.1 # - angle_coeff @angle:CM_CA_N2 70. 120.1 # - angle_coeff @angle:CM_CA_NA 70. 121.5 # copy from above for CytH+ (jtr 5-14-91) - angle_coeff @angle:CM_CA_NC 70. 121.5 # - angle_coeff @angle:CM_CJ_N§ 70. 121.2 # THY - angle_coeff @angle:CM_CM_Br 75. 120.0 # wlj - angle_coeff @angle:CM_CM_CT 70. 124.0 # wlj - angle_coeff @angle:CM_CM_CY 70. 124.0 # hept, copy from CM-CM-CT rcr HIVRT - angle_coeff @angle:CM_CM_CZ 70. 124.0 # wlj - angle_coeff @angle:CM_CM_Cl 75. 121.5 # wlj - angle_coeff @angle:CM_CM_F~ 80. 121.5 # wlj - angle_coeff @angle:CM_CM_H4 35. 119.7 # - angle_coeff @angle:CM_CM_HA 35. 120.0 # wlj - angle_coeff @angle:CM_CM_HC 35. 120.0 # wlj - angle_coeff @angle:CM_CM_NA 70. 121.2 # copy from above for CytH+ (jtr 5-14-91) - angle_coeff @angle:CM_CM_N§ 70. 121.2 # - angle_coeff @angle:CM_CM_OH 70. 123. # wlj - angle_coeff @angle:CM_CM_OS 70. 123. # wlj - angle_coeff @angle:CM_CT_CA 40.0 109.5 # hept, copy from CA-CT-CA rcr HIVRT - angle_coeff @angle:CM_CT_CM 63. 112.4 # mwm - angle_coeff @angle:CM_CT_CT 63.0 111.1 # " wlj - angle_coeff @angle:CM_CT_F~ 50. 109.5 # wlj - angle_coeff @angle:CM_CT_HC 35. 109.5 # - angle_coeff @angle:CM_CY_CY 63. 114. # hept, copy from CA-CT-CT rcr HIVRT - angle_coeff @angle:CM_CY_HC 35. 109.5 # hept, copy from CM-CT-HC rcr HIVRT - angle_coeff @angle:CM_CZ_CZ 160. 180. # wlj - angle_coeff @angle:CM_CZ_NZ 150. 180. # wlj - angle_coeff @angle:CM_Cl_XC 200. 180.0 # wlj 9/11 - angle_coeff @angle:CM_C~_NA 70. 114.1 # THY - angle_coeff @angle:CM_C~_N~ 70. 115.5 # wlj - angle_coeff @angle:CM_C~_O~ 80. 125.3 # THY - angle_coeff @angle:CM_C°_CM 160. 180. # wlj 9/06 - angle_coeff @angle:CM_C°_O~ 160. 180. # wlj 9/06 - angle_coeff @angle:CM_I~_XI 200. 180.0 # wlj 9/11 - angle_coeff @angle:CM_NA_H~ 35. 119.2 # copy from above for CytH+ (jtr 5-14-91) - angle_coeff @angle:CM_NC_CB 70. 112.2 # GUA - angle_coeff @angle:CM_NZ_NZ 100. 180.0 # wlj diazo - angle_coeff @angle:CM_N~_H~ 35. 119.8 # wlj - angle_coeff @angle:CM_N§_CO 70. 121.2 # jtr 12/11/01 - angle_coeff @angle:CM_N§_CT 70. 121.2 # - angle_coeff @angle:CM_N§_H~ 35. 119.2 # - angle_coeff @angle:CM_OH_HO 35. 109.0 # wlj - angle_coeff @angle:CM_OS_CA 75. 111.0 # hept, copy from CT-S -CT rcr HIVRT - angle_coeff @angle:CN_CA_HA 35. 120.0 # - angle_coeff @angle:CN_NA_CW 70. 111.6 # TRP(OL) - angle_coeff @angle:CN_NA_H~ 35. 123.1 # TRP - angle_coeff @angle:CO_CT_CT 58.35 112.7 # " : CT-CT-CT - wd 6/95 Glucose - angle_coeff @angle:CO_CT_HC 37.5 110.7 # " : CT-CT-HC - wd 6/95 Glucose - angle_coeff @angle:CO_CT_OH 50. 109.5 # " : CT-CT-OH - wd 6/95 Glucose - angle_coeff @angle:CO_OH_HO 55. 108.5 # " : CT-OH-HO - wd 6/95 Glucose - angle_coeff @angle:CO_OS_CT 60. 109.5 # " : CT-OS-CT - wd 6/95 Glucose - angle_coeff @angle:CP_C!_C= 63. 123.8 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_C!_CA 63. 120.5 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_C!_NA 63. 117.2 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_C!_NC 63. 116.8 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_CM_HC 35. 123.3 # - angle_coeff @angle:CP_CS_C! 63. 123.6 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_CS_HA 35. 123.1 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_CT_HC 35.0 109.5 # JT-R 2014/04: thiophenes - angle_coeff @angle:CP_NA_H~ 35. 126.35 # HIS(OL) - angle_coeff @angle:CP_NT_CT 50.0 116.0 # JT-R 2014/04 aminothiophenes, from wlj anilines 9/06 - angle_coeff @angle:CP_NT_H~ 35.0 116.0 # JT-R 2014/04 aminothiophenes, from wlj anilines 9/06 - angle_coeff @angle:CP_OH_HO 35. 109.0 # JT-R 2014/04 hydroxy thiophene - angle_coeff @angle:CP_OS_CT 60. 114.0 # JT-R 2014/04 methoxy thiophene MP2/aug-cc-pVTZ - angle_coeff @angle:CP_SA_CP 70. 92.2 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_SA_NB 70. 92.2 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_SH_HS 60. 96.0 # JT-R 2014/04 thiophene thiol MP2/aug-cc-pVTZ - angle_coeff @angle:CP_S~_CT 60. 99.9 # JT-R 2014/04 thiophene thioethers MP2/aug-cc-pVTZ - angle_coeff @angle:CQ_N2_H~ 35. 120. # wlj - angle_coeff @angle:CQ_NC_C! 70. 118.6 # MKD synonym for CA-NC-CQ - angle_coeff @angle:CQ_NC_CQ 70. 118.6 # wlj 1,3,5-triazine - angle_coeff @angle:CQ_NC_DM 5. 119.8 # wlj - angle_coeff @angle:CQ_NC_NC 70. 118.2 # MKD MP2(full)/6-311G(d,p) - angle_coeff @angle:CQ_N~_H~ 35. 118.0 # wlj - angle_coeff @angle:CR_C!_NA 63. 114.3 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:CR_C!_NC 70. 116.6 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:CR_CS_CW 70. 110.4 # wlj - angle_coeff @angle:CR_NA_CT 70. 126.2 # MKD MP2/6-311G(d,p) - angle_coeff @angle:CR_NA_H~ 35. 124.00 # HIS(OL) - angle_coeff @angle:CR_NA_NB 56. 113.1 # " - angle_coeff @angle:CR_NB_CB 70. 110.0 # wlj - angle_coeff @angle:CR_NB_CR 70. 110.0 # JT-R thiadiazoles - angle_coeff @angle:CR_NB_CV__1 70. 104.0 # wlj ai purine 6/14 - angle_coeff @angle:CR_NB_CV__2 70. 110.0 # HIS(OL) wlj 1/97 - angle_coeff @angle:CR_NB_CW 70. 110.0 # - angle_coeff @angle:CR_NB_DM 10.0 125. # wlj - angle_coeff @angle:CR_NB_NB 70. 109.0 # wlj 12/06 - angle_coeff @angle:CR_NB_OA 70. 107.3 # JT-R oxatriazoles - angle_coeff @angle:CR_NB_SA 70. 110.8 # JT-R thiatriazole - angle_coeff @angle:CR_NC_CQ 70. 111.0 # wlj - angle_coeff @angle:CR_OA_CR 70. 107.0 # wlj 12/06 - angle_coeff @angle:CR_OS_CB 70. 106.5 # wlj furan - angle_coeff @angle:CR_OS_CR 70. 107.0 # wlj 12/06 - angle_coeff @angle:CR_OS_CW 70. 104.0 # " - angle_coeff @angle:CR_OS_DM 10.0 125. # wlj - angle_coeff @angle:CR_SA_CR 70. 92.2 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CR_SA_NB 70. 85.7 # JT-R thiatriazoles - angle_coeff @angle:CR_SY_CT 62.0 102.0 # - angle_coeff @angle:CR_S~_CB 74. 97.0 # wlj - angle_coeff @angle:CR_S~_CW 74. 90.0 # wlj - angle_coeff @angle:CR_S~_DM 10.0 130. # wlj - angle_coeff @angle:CS_C!_NA 63. 116.8 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:CS_C!_NC 63. 117.0 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:CS_CB_CA 85. 134.9 # - angle_coeff @angle:CS_CB_CC 85. 108.8 # - angle_coeff @angle:CS_CB_CD 85. 134.9 # - angle_coeff @angle:CS_CB_CN 85. 108.8 # - angle_coeff @angle:CS_CP_C! 63. 127.7 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CS_CP_C= 70. 128.5 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ - angle_coeff @angle:CS_CP_CM 70. 128.5 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ - angle_coeff @angle:CS_CP_CT 70. 128.5 # JT-R 2014/04 - angle_coeff @angle:CS_CP_CY 70. 128.4 # JT-R 2014/04 cyclopropyl thiophene MP2/aug-cc-pVTZ - angle_coeff @angle:CS_CP_HA 35. 128.2 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CS_CP_NT 70. 128.6 # JT-R 2014/04 amino thiophene MP2/aug-cc-pVTZ - angle_coeff @angle:CS_CP_OS 60. 128.0 # JT-R 2014/04 methoxy thiophene MP2/aug-cc-pVTZ - angle_coeff @angle:CS_CP_SH 65. 127.1 # JT-R 2014/04 thiophene thiol MP2/aug-cc-pVTZ - angle_coeff @angle:CS_CP_S~ 65. 127.1 # JT-R 2014/04 thiophene thioethers MP2/aug-cc-pVTZ - angle_coeff @angle:CS_CR_NA 70. 106.2 # wlj - angle_coeff @angle:CS_CR_NC 70. 127.7 # wlj - angle_coeff @angle:CS_CS_C! 70. 127.5 # " - angle_coeff @angle:CS_CS_CP 70. 112.3 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CS_CS_HA 35. 127.5 # " - angle_coeff @angle:CS_CT_CT 63.0 115.6 # wlj - angle_coeff @angle:CS_CT_HC 35. 109.5 # wlj - angle_coeff @angle:CS_CU_CT 70. 129.4 # MKD MP2(full)/6-311G(d,p) - 3-methylisoxazole - angle_coeff @angle:CS_CW_C! 70. 132.1 # " - angle_coeff @angle:CS_CW_CA 70. 132.1 # wlj/nm - angle_coeff @angle:CS_CW_CT 70. 134.0 # JT-R 2014/04 - angle_coeff @angle:CS_CW_HA 35. 132.1 # " - angle_coeff @angle:CS_CW_NS 70. 107.7 # MKD synonym for CS-CW-NA - angle_coeff @angle:CS_CW_NT 60. 130.5 # JT-R 2014/04 amino pyrrole MP2/aug-cc-pVTZ - angle_coeff @angle:CS_C~_O~ 80. 128.2 # wlj - angle_coeff @angle:CS_NZ_NZ 100. 180.0 # wlj diazo - angle_coeff @angle:CS_N~_H~ 35. 119.8 # wlj - angle_coeff @angle:CT_Br_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CT_Br_XB 200. 180.0 # wlj 9/11 halogen bonding - angle_coeff @angle:CT_C+_CT 172.8 120.0 # wlj JACS 94, 4632 (1972) - angle_coeff @angle:CT_C+_HC 144.0 120.0 # wlj " - angle_coeff @angle:CT_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:CT_C7_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_C7_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_C7_CT 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_C8_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_C8_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_C8_CT 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_CA_NA 70. 120.00 # Added DSM (from CT-CC-NA) - angle_coeff @angle:CT_CC_CV 70. 120.00 # HIS(OL) - angle_coeff @angle:CT_CC_CW 70. 120.00 # HIS(OL) - angle_coeff @angle:CT_CC_NA 70. 120.00 # HIS(OL) - angle_coeff @angle:CT_CC_NB 70. 120.00 # HIS(OL) - angle_coeff @angle:CT_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:CT_CM_C= 70. 124.0 # mwm - angle_coeff @angle:CT_CM_CT 70. 130.0 # wlj - angle_coeff @angle:CT_CM_HC 35. 117.0 # wlj - angle_coeff @angle:CT_CO_HC 37.5 110.7 # " : CT-CT-HC - wd 6/95 Glucose - angle_coeff @angle:CT_CO_N§ 50. 109.5 # jtr (12/7/01) - angle_coeff @angle:CT_CO_OH 50. 109.5 # " : CT-CT-OH - wd 6/95 Glucose - angle_coeff @angle:CT_CS_CW 70. 125. # - angle_coeff @angle:CT_CT_Br 69. 110.0 # wlj - angle_coeff @angle:CT_CT_C+ 63.0 105.0 # wlj - angle_coeff @angle:CT_CT_CT 58.35 112.7 # CHARMM 22 parameter file - angle_coeff @angle:CT_CT_CZ 58.35 112.7 # wlj - angle_coeff @angle:CT_CT_Cl 69. 109.8 # wlj - from MM2 - angle_coeff @angle:CT_CT_F~ 50. 109.5 # PAK F-CT-HC (emd 5-09-94) - angle_coeff @angle:CT_CT_HC 37.5 110.7 # CHARMM 22 - angle_coeff @angle:CT_CT_I~ 75. 112.0 # wlj - angle_coeff @angle:CT_CT_N2 80.0 111.2 # ARG JCP 76, 1439 - angle_coeff @angle:CT_CT_N3 80.0 111.2 # LYS(OL) JCP 76, 1439 - angle_coeff @angle:CT_CT_NC 65. 109.0 # wlj azide - angle_coeff @angle:CT_CT_NE 70. 109.5 # MKD - angle_coeff @angle:CT_CT_NM 80.0 109.7 # ALA JACS 94, 2657 - angle_coeff @angle:CT_CT_NO 63. 111.1 # wlj nitro - angle_coeff @angle:CT_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:CT_CT_NY 80.0 111.2 # jtr: neutral ARG - angle_coeff @angle:CT_CT_N~ 80.0 109.7 # ALA JACS 94, 2657 - angle_coeff @angle:CT_CT_N§ 50. 109.5 # - angle_coeff @angle:CT_CT_OH 50. 109.5 # - angle_coeff @angle:CT_CT_OS 50. 109.5 # - angle_coeff @angle:CT_CT_P+ 43. 109.5 # wlj 9/97 - angle_coeff @angle:CT_CT_P~ 43. 109.5 # " - angle_coeff @angle:CT_CT_SH 50.0 108.6 # CYS - angle_coeff @angle:CT_CT_SY 50.0 108.6 # - angle_coeff @angle:CT_CT_SZ 50.0 108.6 # - angle_coeff @angle:CT_CT_Si 40. 114.0 # wlj fit to expt - angle_coeff @angle:CT_CT_S~ 50. 114.7 # CYX SCHERAGA JPC 79,1428 - angle_coeff @angle:CT_CV_CW 70. 130.7 # jtr: HIE CB-CG-CD2 - angle_coeff @angle:CT_CW_CV 70. 130.7 # jtr: HID CB-CG-CD2 - angle_coeff @angle:CT_CW_CW 70. 120.00 # - angle_coeff @angle:CT_CW_NA 70. 121.6 # wlj - angle_coeff @angle:CT_CW_OA 70. 116.6 # JT-R 2014/04 MP2/aug-cc-pVTZ - changed from 12.16 wlj - angle_coeff @angle:CT_CX_CX 70. 130.7 # jtr: HIP CB-CG-CD2 - angle_coeff @angle:CT_CX_NA 70. 121.6 # jtr - copy from CT-CW-NA for HIP - angle_coeff @angle:CT_CY_CT 35. 114.3 # " - angle_coeff @angle:CT_CY_O^__1 37.5 114.0 # " - angle_coeff @angle:CT_CY_O^__2 37.5 117.2 # " - angle_coeff @angle:CT_CZ_CZ 150. 180. # do 11/98 - JPOC, 9, 191(1996) - angle_coeff @angle:CT_CZ_NZ 150. 180. # wlj - angle_coeff @angle:CT_Cl_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CT_Cl_XC 200. 180.0 # wlj 9/11 - angle_coeff @angle:CT_C~_Br 75. 109.0 # wlj - angle_coeff @angle:CT_C~_CA 70. 116. # wlj - angle_coeff @angle:CT_C~_CT 70. 116. # wlj 7/96 - angle_coeff @angle:CT_C~_Cl 75. 109.0 # wlj - angle_coeff @angle:CT_C~_C~ 80. 117.2 # (JP 1-6-91) SKF8 - angle_coeff @angle:CT_C~_HC 35. 115.0 # wlj - angle_coeff @angle:CT_C~_NE 70. 105.8 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:CT_C~_NM 70. 116.6 # - angle_coeff @angle:CT_C~_N~ 70. 116.6 # - angle_coeff @angle:CT_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 - angle_coeff @angle:CT_C~_OH 70. 108. # RCOOH wlj 2/15/95 - angle_coeff @angle:CT_C~_O~ 80. 120.4 # - angle_coeff @angle:CT_C~_S= 70. 123.0 # wlj mod 9/08 - angle_coeff @angle:CT_F~_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CT_HC_DM 37.5 109.47 # wlj - angle_coeff @angle:CT_HC_HC 0. 37.0 # wlj - angle_coeff @angle:CT_I~_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CT_I~_XI 200. 180.0 # wlj 9/11 - angle_coeff @angle:CT_N2_CT 50. 118. # - angle_coeff @angle:CT_N2_H3 35. 118.4 # ARG(OL) - angle_coeff @angle:CT_N2_H~ 35. 118.4 # - angle_coeff @angle:CT_N3_CT 50. 113.0 # proline j.phys chem 1979 p 2361 - angle_coeff @angle:CT_N3_H3 35. 109.5 # LYS - angle_coeff @angle:CT_NC_NC 70. 117.0 # wlj azo - angle_coeff @angle:CT_NC_NZ 70. 120.0 # wlj azide - angle_coeff @angle:CT_NC_ON 70. 114.0 # wlj nitroso - angle_coeff @angle:CT_NE_CT 70. 123.2 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:CT_NE_C~ 70. 112.5 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:CT_NM_CT 50. 118. # PRO(OL) - angle_coeff @angle:CT_NO_ON 80. 117.5 # wlj nitro - angle_coeff @angle:CT_NT_C2 51.8 107.2 # " - angle_coeff @angle:CT_NT_C3 51.8 107.2 # " - angle_coeff @angle:CT_NT_CH 51.8 107.2 # " - angle_coeff @angle:CT_NT_CT 51.8 107.2 # wlj - MM3 based JACS 112, 8314 (90) - angle_coeff @angle:CT_NT_H~ 35.0 109.5 # - angle_coeff @angle:CT_NT_SY 50.0 108.6 # bhap, copy from CT-CT-SY rcr HIVRT - angle_coeff @angle:CT_NY_H~ 35. 109.5 # jtr: neutral ARG - angle_coeff @angle:CT_NZ_CZ 150. 180. # wlj 10/04 " - angle_coeff @angle:CT_N~_CT 50. 118. # PRO(OL) DETAR JACS 99,1232 - angle_coeff @angle:CT_N~_H~ 38. 118.4 # - angle_coeff @angle:CT_OH_DM 10.0 109.47 # wlj - angle_coeff @angle:CT_OH_HO 55. 108.5 # - angle_coeff @angle:CT_OH_P~ 100. 120.5 # jtr 12/10/01 - angle_coeff @angle:CT_OS_CA 75. 111.0 # wlj 9/97 - angle_coeff @angle:CT_OS_CM 75. 111.0 # wlj - angle_coeff @angle:CT_OS_CT 60. 109.5 # - angle_coeff @angle:CT_OS_DM 10.0 109.47 # wlj - angle_coeff @angle:CT_OS_P~ 100. 120.5 # - angle_coeff @angle:CT_OS_Si 40. 121.0 # wlj - angle_coeff @angle:CT_P+_CT 45. 109.5 # " AMBER OS-P-OS - angle_coeff @angle:CT_P~_O2 45.0 109.5 # wlj 11/95 - angle_coeff @angle:CT_P~_OS 45.0 109.5 # wlj 11/95 - angle_coeff @angle:CT_P~_O~ 45.0 109.5 # wlj 11/95 - angle_coeff @angle:CT_SH_DM 10.0 109.47 # wlj - angle_coeff @angle:CT_SH_HS 44. 96.0 # CYS(OL) - angle_coeff @angle:CT_SH_LP 150. 96.7 # - angle_coeff @angle:CT_SY_CT 62.0 102.0 # - angle_coeff @angle:CT_SY_F~ 62.0 96.1 # wlj 9/19 MP2/6-311+Gdp - angle_coeff @angle:CT_SY_OY 74.0 110.5 # wlj 9/19 - angle_coeff @angle:CT_SZ_CT 62.0 96.0 # - angle_coeff @angle:CT_Si_CT 37. 112.5 # wlj fit to expt - angle_coeff @angle:CT_Si_OH 60. 107.0 # wlj - angle_coeff @angle:CT_Si_OS 60. 105.0 # wlj - angle_coeff @angle:CT_Si_Si 40. 112.0 # wlj - angle_coeff @angle:CT_S~_CT 62. 98.9 # MET(OL) - angle_coeff @angle:CT_S~_DM 10.0 109.47 # wlj - angle_coeff @angle:CT_S~_LP 150. 96.7 # - angle_coeff @angle:CT_S~_S~ 68. 103.7 # CYX(OL) SCHERAGA JPC 79,1428 - angle_coeff @angle:CU_CA_HA 35. 128.2 # " - angle_coeff @angle:CU_CS_CW 70. 103.8 # " - angle_coeff @angle:CU_CZ_NZ 150. 180. # wlj - angle_coeff @angle:CU_NB_NA 70. 104.1 # " - angle_coeff @angle:CU_NB_NX 70. 104.1 # MKD synonym for CU-NB-NA - angle_coeff @angle:CU_NB_OS 70. 105.3 # " - angle_coeff @angle:CU_N~_H~ 35. 119.8 # wlj - angle_coeff @angle:CV_C!_NC 70. 116.6 # wlj 6/13 - angle_coeff @angle:CV_CA_NC 70. 120.0 # wlj 6/14 ai - angle_coeff @angle:CV_CA_N~ 70. 122.0 # wlj 6/14 ai - angle_coeff @angle:CV_CB_NA 70. 106.2 # wlj - angle_coeff @angle:CV_CB_NC 70. 126.0 # wlj 6/14 ai purine - angle_coeff @angle:CV_CC_NA 70. 120.00 # HIS(OL) - angle_coeff @angle:CV_CT_CT 63.0 114.0 # jtr: HIE CA-CB-CG - angle_coeff @angle:CV_CT_HC 35.0 109.5 # jtr: HIE HB-CB-CG - angle_coeff @angle:CV_CW_NA__1 70. 106.3 # wlj " " imidazole - angle_coeff @angle:CV_CW_NA__2 70. 103.6 # wlj 6/13 - angle_coeff @angle:CV_CW_OA 70. 108.0 # " - angle_coeff @angle:CV_CW_OS 70. 108.0 # " - angle_coeff @angle:CV_C~_NA 70. 111.3 # GUA - angle_coeff @angle:CV_C~_O~ 80. 125.0 # GUA - angle_coeff @angle:CV_NB_NB 70. 109.3 # wlj 6/13 - angle_coeff @angle:CV_NB_OA 70. 110.3 # wlj 6/13 - angle_coeff @angle:CV_NB_SA 70. 113.3 # JT-R thiadiazoles - angle_coeff @angle:CW_C!_NA 70. 116.4 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:CW_C!_NC 70. 117.1 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:CW_C=_C= 35. 106.0 # wlj - angle_coeff @angle:CW_CC_NA 70. 120.00 # HIS(OL) - angle_coeff @angle:CW_CC_NB 70. 120.00 # HIS(OL) - angle_coeff @angle:CW_CS_C! 70. 125.7 # " - angle_coeff @angle:CW_CS_CS 70. 107.3 # " - angle_coeff @angle:CW_CS_CW 70. 103.8 # " - angle_coeff @angle:CW_CS_HA 35. 125.7 # " - angle_coeff @angle:CW_CT_CT 63.0 114.0 # jtr: HID CA-CB-CG - angle_coeff @angle:CW_CT_C~ 63.0 111.0 # MKD MP2/6-311G(d,p) - angle_coeff @angle:CW_CT_HC 35.0 109.5 # jtr: HID HB-CB-CG - angle_coeff @angle:CW_CT_S~ 50. 114.7 # wlj - angle_coeff @angle:CW_CV_C! 70. 125.7 # " - angle_coeff @angle:CW_CV_NB__1 70. 111.0 # wlj " " " - angle_coeff @angle:CW_CV_NB__2 70. 108.7 # wlj 6/13 - angle_coeff @angle:CW_CW_NA 70. 120.0 # - angle_coeff @angle:CW_CW_NB 70. 120.0 # - angle_coeff @angle:CW_C~_O~ 80. 120.4 # bhap, copy from CA-C -O rcr HIVRT - angle_coeff @angle:CW_NA_CR 70. 109.8 # wlj " " " - angle_coeff @angle:CW_NA_CT 70. 124.00 # wlj - angle_coeff @angle:CW_NA_CW 70. 109.8 # wlj " " " " - angle_coeff @angle:CW_NA_H~ 35. 124.00 # JT-R 2014/04 changed back from 129.2 wlj 6/13 - angle_coeff @angle:CW_NB_NA 70. 104.1 # " - angle_coeff @angle:CW_NS_CT 70. 124.00 # MKD synonym for CW-NA-CT - angle_coeff @angle:CW_NS_CW 70. 109.8 # MKD synonym for CW-NA-CW - angle_coeff @angle:CW_NX_C! 63. 125.2 # MKD synonym for C!-NA-CW - angle_coeff @angle:CW_NX_CW 70. 109.8 # MKD synonym for CW-NA-CW - angle_coeff @angle:CW_N~_H~ 35. 119.8 # wlj - angle_coeff @angle:CW_OA_CW 70. 107.4 # JT-R 2014/04 furan MP2/aug-cc-pVTZ was 70,106.5 wlj - angle_coeff @angle:CW_OA_NB 70. 108.9 # " - angle_coeff @angle:CW_OS_CB 70. 106.5 # wlj furan - angle_coeff @angle:CW_OS_DM 10.0 125. # wlj - angle_coeff @angle:CW_S~_CB 74. 97.0 # wlj - angle_coeff @angle:CW_S~_CW 74. 97.0 # wlj - angle_coeff @angle:CW_S~_DM 10.0 130. # wlj - angle_coeff @angle:CX_CT_CT 63.0 114.0 # jtr: HIP CA-CB-CG - angle_coeff @angle:CX_CT_HC 35.0 109.5 # jtr: HIP HB-CB-CG - angle_coeff @angle:CX_CX_NA 70. 106.3 # jtr - copy from CV-CW-NA for HIP - angle_coeff @angle:CX_NA_CR 70. 109.8 # jtr - copy from CW-NA-CR for HIP - angle_coeff @angle:CX_NA_H~ 35. 124.00 # jtr HIP - angle_coeff @angle:CY_CM_HC 35. 135.0 # wlj - angle_coeff @angle:CY_CT_HC 37.5 110.7 # " - angle_coeff @angle:CY_CW_OA 70. 116.6 # JT-R 2014/04 MP2/aug-cc-pVTZ - changed from 12.16 wlj - angle_coeff @angle:CY_CY_CA 37.5 121.3 # " - angle_coeff @angle:CY_CY_CP 37.5 121.3 # " - angle_coeff @angle:CY_CY_CT 37.5 117.2 # " - angle_coeff @angle:CY_CY_CY 30.0 83.0 # " - angle_coeff @angle:CY_CY_CZ 65. 120.0 # wlj 6/23 - angle_coeff @angle:CY_CY_C^ 63. 85.0 # " - angle_coeff @angle:CY_CY_HC 37.5 117.2 # cyclopropanes - wlj 10/97 - angle_coeff @angle:CY_CY_NT 37.5 117.2 # nev, copy from CY-CY-CT rcr HIVRT - angle_coeff @angle:CY_CY_N^ 80. 89.0 # small rings - wlj - angle_coeff @angle:CY_CY_N~ 37.5 126.0 # " - angle_coeff @angle:CY_CY_O^ 50. 90.0 # " - angle_coeff @angle:CY_CY_S~ 55. 128.0 # " - angle_coeff @angle:CY_CZ_CZ 150. 180.0 # " - angle_coeff @angle:CY_C^_O~ 80. 134.0 # " - angle_coeff @angle:CY_N^_CT 50. 126.0 # " - angle_coeff @angle:CY_N^_C^ 50. 94.0 # " - angle_coeff @angle:CY_N~_C~ 55. 128.0 # " - angle_coeff @angle:CY_N~_H~ 40. 113.0 # " - angle_coeff @angle:CY_O^_CY 60. 90.0 # " - angle_coeff @angle:CY_S~_CT 62. 94.0 # " - angle_coeff @angle:CZ_C=_HC 35. 120.0 # wlj - angle_coeff @angle:CZ_CM_HC 35. 120.0 # wlj - angle_coeff @angle:CZ_CY_HC 35. 116.0 # " - angle_coeff @angle:CZ_C~_O~ 80. 123.0 # - angle_coeff @angle:CZ_S~_CT 65. 100.0 # wlj 9/06 - angle_coeff @angle:C^_N^_CT 55. 127.0 # " - angle_coeff @angle:Cl_CM_HC 60. 114.0 # wlj - angle_coeff @angle:Cl_CT_Cl 78. 111.7 # " Tet 31, 1971 (75) - angle_coeff @angle:Cl_Si_CT 35. 110.5 # wlj - angle_coeff @angle:C|_C=_CM 70. 124.0 # wlj - angle_coeff @angle:C|_C=_CT 70. 124.0 # wlj - angle_coeff @angle:C|_C=_HC 35. 120.0 # wlj - angle_coeff @angle:C|_C|_C= 70. 124.0 # wlj - angle_coeff @angle:C|_C|_CT 70. 124.0 # wlj - angle_coeff @angle:C|_C|_CZ 70. 124.0 # wlj - angle_coeff @angle:C|_C|_C| 70. 124.0 # wlj - angle_coeff @angle:C|_C|_HC 35. 120.0 # wlj - angle_coeff @angle:C~_C2_C2 63.0 112.4 # GLU - angle_coeff @angle:C~_C2_CH 63.0 112.4 # ASP - angle_coeff @angle:C~_C2_NT 80.0 111.2 # GLY JCP 76, 1439 - angle_coeff @angle:C~_C2_N~ 80.0 110.3 # GLY WORK DONE ON 6/23/82 - angle_coeff @angle:C~_CA_CA 85. 120. # TYR(OL) - angle_coeff @angle:C~_CA_CT 70. 119.7 # wlj - angle_coeff @angle:C~_CA_HA 35. 120.0 # - angle_coeff @angle:C~_CA_NC 70. 120.0 # wlj - angle_coeff @angle:C~_CB_CB 85. 119.2 # GUA - angle_coeff @angle:C~_CB_CW 70. 130. # wlj - angle_coeff @angle:C~_CB_NB 70. 130. # GUA - angle_coeff @angle:C~_CB_NC 70. 120.0 # wlj - angle_coeff @angle:C~_CD_CD 85. 120. # TYR(OL) - angle_coeff @angle:C~_CH_C2 63.0 111.1 # AA - angle_coeff @angle:C~_CH_C3 63.0 111.1 # ALA - angle_coeff @angle:C~_CH_CH 63.0 111.1 # ILE - angle_coeff @angle:C~_CH_NT 80.0 109.7 # AA - angle_coeff @angle:C~_CH_N~ 63.0 110.1 # AA WORK DONE ON 6/23/82 - angle_coeff @angle:C~_CJ_CJ 85. 120.7 # URA - angle_coeff @angle:C~_CM_C3 85. 119.7 # THY - angle_coeff @angle:C~_CM_CJ 85. 120.7 # THY - angle_coeff @angle:C~_CM_CM 85. 120.7 # - angle_coeff @angle:C~_CM_CT 70. 119.7 # - angle_coeff @angle:C~_CM_CY 70. 119.7 # hept, copy from C -CM-CT rcr HIVRT - angle_coeff @angle:C~_CM_F~ 80. 121.5 # wlj - angle_coeff @angle:C~_CM_HA 35. 119.7 # - angle_coeff @angle:C~_CM_HC 35. 119.7 # - angle_coeff @angle:C~_CS_CW 70. 130. # wlj - angle_coeff @angle:C~_CT_Br 69. 109.8 # wlj - angle_coeff @angle:C~_CT_C2 63. 111.1 # Added DSM (from C3-CT-C ) - angle_coeff @angle:C~_CT_CT 63.0 111.1 # AA - angle_coeff @angle:C~_CT_Cl 69. 109.8 # wlj - angle_coeff @angle:C~_CT_C~ 63.0 111.1 # lac, copy from C -CT-CT rcr HIVRT - angle_coeff @angle:C~_CT_F~ 50. 109.5 # bhap, copy from CT-CT-F rcr HIVRT - angle_coeff @angle:C~_CT_HC 35. 109.5 # - angle_coeff @angle:C~_CT_N3 80.0 111.2 # Amino terminal residues - angle_coeff @angle:C~_CT_NC 63.0 110.1 # wlj - angle_coeff @angle:C~_CT_NE 70. 102.8 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:C~_CT_NT 80.0 111.2 # wlj - angle_coeff @angle:C~_CT_N~ 63.0 110.1 # AA WORK DONE ON 6/23/82 - angle_coeff @angle:C~_CT_OS 50. 109.5 # lac, copy from CT-CT-OS rcr HIVRT - angle_coeff @angle:C~_CV_CB 85. 119.2 # wlj - angle_coeff @angle:C~_CV_NB 70. 130. # GUA - angle_coeff @angle:C~_CW_CS 85. 120. # bhap, copy from C -CA-CA rcr HIVRT - angle_coeff @angle:C~_CW_NA 85. 120. # bhap, copy from C -CA-CA rcr HIVRT - angle_coeff @angle:C~_CZ_CZ 160. 180. # wlj - angle_coeff @angle:C~_CZ_NZ 150. 180. # wlj - angle_coeff @angle:C~_C~_N~ 70. 116.6 # (JP 1-5-91) SKF8 - angle_coeff @angle:C~_C~_O~ 80. 121.4 # ketone (JP 1-5-91) SKF8 - angle_coeff @angle:C~_N=_C= 70. 120.5 # imine - check - angle_coeff @angle:C~_NA_C! 70. 126.6 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C~_NA_CA 70. 125.2 # GUA - angle_coeff @angle:C~_NA_CM 70. 121.6 # copy from above for CytH+ (jtr 5-14-91) - angle_coeff @angle:C~_NA_C~ 70. 126.4 # URA - angle_coeff @angle:C~_NA_H~ 35. 116.8 # GUA,URA(2) - angle_coeff @angle:C~_NC_C= 70. 120.5 # CYT - angle_coeff @angle:C~_NC_CA 70. 120.5 # CYT - angle_coeff @angle:C~_NC_CT 70. 120.5 # imine - check - angle_coeff @angle:C~_NE_C~ 70. 112.1 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:C~_NM_CT 50. 121.9 # - angle_coeff @angle:C~_NT_CT 63.0 111.1 # bhap, copy from C -CT-CT rcr HIVRT - angle_coeff @angle:C~_NZ_NZ 100. 180.0 # wlj diazo - angle_coeff @angle:C~_N~_C2 50. 121.9 # PRO(OL) - angle_coeff @angle:C~_N~_C3 50. 121.9 # TEST!!!!!!!! - angle_coeff @angle:C~_N~_CA 50. 121.9 # wlj - angle_coeff @angle:C~_N~_CH 50. 121.9 # AA(OL) - angle_coeff @angle:C~_N~_CQ 70. 125.2 # wlj - angle_coeff @angle:C~_N~_CT 50. 121.9 # - angle_coeff @angle:C~_N~_C~ 70. 126.4 # wlj - angle_coeff @angle:C~_N~_DM 10.0 109.5 # wlj - angle_coeff @angle:C~_N~_H2 35. 120. # GLN,ASN ** - angle_coeff @angle:C~_N~_H~ 35. 119.8 # AA(OL) - angle_coeff @angle:C~_N~_OH 46. 115.7 # wlj - angle_coeff @angle:C~_N~_OS 70. 108.6 # " - angle_coeff @angle:C~_N~_S~ 70. 112. # wlj - angle_coeff @angle:C~_N~_Zn 20. 126. # Merz, JACS 113, 8262 (1991) - angle_coeff @angle:C~_N§_CH 70. 117.6 # URA,CYT - angle_coeff @angle:C~_N§_CJ 70. 121.6 # URA,CYT - angle_coeff @angle:C~_N§_CM 70. 121.6 # - angle_coeff @angle:C~_N§_CO 70. 117.6 # jtr 12/11/01 - angle_coeff @angle:C~_N§_CT 70. 117.6 # - angle_coeff @angle:C~_N§_H~ 35. 119.2 # - angle_coeff @angle:C~_OH_HO 35. 113.0 # TYR(PHENOL) HARMONY MEOH - angle_coeff @angle:C~_OS_C2 83. 116.9 # - angle_coeff @angle:C~_OS_C3 83. 116.9 # - angle_coeff @angle:C~_OS_CA 83. 116.9 # wlj - angle_coeff @angle:C~_OS_CH 83. 116.9 # from FK506 C -OS-CZ for SKF8 - angle_coeff @angle:C~_OS_CT 83. 116.9 # " - angle_coeff @angle:C~_O~_DM 35. 113.0 # - angle_coeff @angle:C°_CM_CA 80. 122.0 # wlj 9/06 - angle_coeff @angle:C°_CM_CT 80. 122.0 # wlj 9/06 - angle_coeff @angle:C°_CM_F~ 80. 125.0 # wlj 9/06 - angle_coeff @angle:C°_CM_HC 40. 121.0 # wlj 9/06 - angle_coeff @angle:D3_D3_D3 33. 120.00 # JZV - angle_coeff @angle:D3_D3_DM 33. 120.00 # JZV - angle_coeff @angle:D3_DM_D3 33. 109.47 # JZV - angle_coeff @angle:DM_Br_DM 33. 109.47 # wlj - angle_coeff @angle:DM_C=_C= 2. 90.0 # wlj - angle_coeff @angle:DM_C=_CM 2. 90.0 # wlj - angle_coeff @angle:DM_C=_HC 10. 90.0 # wlj - angle_coeff @angle:DM_CM_C= 2. 90.0 # wlj - angle_coeff @angle:DM_CM_CM 2. 90.0 # wlj - angle_coeff @angle:DM_CM_HC 10. 90.0 # wlj - angle_coeff @angle:DM_CZ_CA 5. 90.0 # wlj - angle_coeff @angle:DM_CZ_CZ 5. 90.0 # wlj - angle_coeff @angle:DM_CZ_HC 5. 90.0 # wlj - angle_coeff @angle:DM_Cl_DM 33. 109.47 # wlj - angle_coeff @angle:DM_D3_DM 33. 120.00 # JZV - angle_coeff @angle:DM_DM_Br 10. 180.0 # wlj - angle_coeff @angle:DM_DM_Cl 10. 180.0 # wlj - angle_coeff @angle:DM_DM_D3 33. 109.47 # JZV - angle_coeff @angle:DM_DM_DM 33. 109.47 # wlj - angle_coeff @angle:DM_DM_F~ 10. 180.0 # wlj - angle_coeff @angle:DM_DM_I~ 10. 180.0 # wlj - angle_coeff @angle:DM_F~_DM 33. 109.47 # wlj - angle_coeff @angle:DM_HA_DM 33. 109.47 # wlj - angle_coeff @angle:DM_HC_DM 33. 109.47 # wlj - angle_coeff @angle:DM_HC_HC 0. 109.47 # wlj - angle_coeff @angle:DM_HO_DM 33. 109.47 # wlj - angle_coeff @angle:DM_HS_DM 33. 109.47 # wlj - angle_coeff @angle:DM_H~_DM 33. 109.47 # wlj - angle_coeff @angle:DM_H~_NT 10. 109.5 # wlj - angle_coeff @angle:DM_I~_DM 33. 109.47 # wlj - angle_coeff @angle:DM_N3_CA 10.0 100. # wlj - angle_coeff @angle:DM_N3_CR 10.0 100. # wlj - angle_coeff @angle:DM_N3_CT 10.0 100. # wlj - angle_coeff @angle:DM_NT_H~ 10.0 100. # wlj - angle_coeff @angle:DM_N~_H~ 10.0 100. # wlj - angle_coeff @angle:DM_OH_DM 5. 109.47 # wlj - angle_coeff @angle:DM_ON_DM 10.0 109.5 # wlj - angle_coeff @angle:DM_OS_DM 5. 109.47 # wlj - angle_coeff @angle:DM_O~_DM 10. 117.0 # - angle_coeff @angle:DM_SH_DM 5. 109.47 # wlj - angle_coeff @angle:DM_S~_DM 5. 109.47 # wlj - angle_coeff @angle:F~_CF_F~ 77. 109.1 # wlj - angle_coeff @angle:F~_CM_F~ 80. 108.0 # wlj - angle_coeff @angle:F~_CM_HC 50. 112.0 # wlj - angle_coeff @angle:F~_CT_F~ 77. 109.1 # PAK F-CT-F (emd 5-09-94) - angle_coeff @angle:F~_C~_CT 80. 111.0 # wlj - angle_coeff @angle:F~_C~_O~ 80. 121.0 # wlj - angle_coeff @angle:F~_Si_CT 35. 110.5 # wlj - angle_coeff @angle:H2_N2_H2 35. 120. # ADE,CYT,GUA,GLN,ASN,ARG - angle_coeff @angle:H3_N2_H3 35. 120. # ADE,CYT,GUA,GLN,ASN,ARG - angle_coeff @angle:H3_N3_H3 35. 109.5 # LYS - angle_coeff @angle:H3_N~_H3 35. 120. # ADE,CYT,GUA,GLN,ASN ** - angle_coeff @angle:H4_CW_NA 35. 120.0 # - angle_coeff @angle:H5_CQ_NC 35. 115.45 # - angle_coeff @angle:HA_CA_CW 35. 126.9 # wlj - pyrrole - angle_coeff @angle:HA_CA_DM 2.0 90. # dummy - angle_coeff @angle:HA_CA_NA 35. 120.0 # - angle_coeff @angle:HA_CA_NB 35. 119.1 # Added DSM (from HC-CM-NA) - angle_coeff @angle:HA_CK_NA 35. 120.0 # wlj - angle_coeff @angle:HA_CK_NB 35. 120.0 # wlj - angle_coeff @angle:HA_CK_N§ 35. 120.0 # - angle_coeff @angle:HA_CM_NA 35. 120.0 # - angle_coeff @angle:HA_CQ_NC 35. 115.45 # - angle_coeff @angle:HA_CR_NA 35. 120.0 # - angle_coeff @angle:HA_CR_NB 35. 120.0 # - angle_coeff @angle:HA_CR_OA 35. 117.0 # " - angle_coeff @angle:HA_CS_CU 35. 128.5 # MKD MP2(full)/6-311G(d,p) - new pyrazole - angle_coeff @angle:HA_CU_CS 35. 129.2 # MKD MP2(full)/6-311G(d,p) - new pyrazole - angle_coeff @angle:HA_CV_CW 35. 128.2 # wlj - angle_coeff @angle:HA_CV_NB 35. 121.7 # wlj 6/13 - angle_coeff @angle:HA_CW_C= 35. 130.7 # wlj - angle_coeff @angle:HA_CW_CA 35. 130.7 # wlj - angle_coeff @angle:HA_CW_CV 35. 132.0 # wlj - imidazole & triazole - angle_coeff @angle:HA_CW_NA 35. 121.6 # wlj - angle_coeff @angle:HA_CX_CX 35. 130.7 # jtr - copy from HA-CW-CV for HIP - angle_coeff @angle:HA_CX_NA 35. 120.0 # jtr: HIP HD2-CD2-NE2 - angle_coeff @angle:HC_C=_C! 35. 119.9 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:HC_C=_CW 35. 122.0 # wlj - angle_coeff @angle:HC_CM_HC 35. 117.0 # wlj - angle_coeff @angle:HC_CM_NA 35. 119.1 # copy from above for CytH+ (jtr 5-14-91) - angle_coeff @angle:HC_CM_N§ 35. 119.1 # - angle_coeff @angle:HC_CO_HC 33. 109.5 # " : HC-CT-HC - wd 6/95 - angle_coeff @angle:HC_CO_N§ 35. 109.5 # - angle_coeff @angle:HC_CS_CB 35. 126.8 # - angle_coeff @angle:HC_CS_CW 35. 126.8 # - angle_coeff @angle:HC_CT_Br 51. 107.6 # wlj - angle_coeff @angle:HC_CT_C+ 35.0 105.0 # wlj - angle_coeff @angle:HC_CT_C2 35. 109.5 # Added DSM (from C -CT-HC) - angle_coeff @angle:HC_CT_CQ 35. 109.5 # MKD synonym for HC-CT-CA - angle_coeff @angle:HC_CT_CU 35. 110.3 # MKD MP2(full)/6-311G(d,p) - 3-methylisoxazole - angle_coeff @angle:HC_CT_CZ 35. 108.5 # wlj - angle_coeff @angle:HC_CT_Cl 51. 107.6 # " see also JACS 121,9198 - angle_coeff @angle:HC_CT_F~ 40. 107.0 # wlj - angle_coeff @angle:HC_CT_HC 33. 107.8 # CHARMM 22 - angle_coeff @angle:HC_CT_I~ 75. 111.0 # wlj - angle_coeff @angle:HC_CT_N2 35. 109.5 # - angle_coeff @angle:HC_CT_N3 35. 109.5 # - angle_coeff @angle:HC_CT_NA 35. 109.5 # copy from above for CytH+ (jtr 5-14-91) - angle_coeff @angle:HC_CT_NC 35. 109.5 # - angle_coeff @angle:HC_CT_NE 35. 109.5 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:HC_CT_NM 35. 109.5 # - angle_coeff @angle:HC_CT_NO 35. 105.0 # wlj nitro - angle_coeff @angle:HC_CT_NT 35. 109.5 # JACS 115, 9620 (93) - angle_coeff @angle:HC_CT_NY 35. 109.5 # jtr: neutral ARG - angle_coeff @angle:HC_CT_NZ 35. 108.5 # wlj 10/04 isonitrile - angle_coeff @angle:HC_CT_N~ 35. 109.5 # - angle_coeff @angle:HC_CT_N§ 35. 109.5 # jtr (12/7/01) - angle_coeff @angle:HC_CT_OH 35. 109.5 # - angle_coeff @angle:HC_CT_OS 35.0 109.5 # SUG - angle_coeff @angle:HC_CT_P+ 41. 109.5 # " - angle_coeff @angle:HC_CT_P~ 41. 109.5 # wlj 11/95 MM3 based JACS 114, 8536 (92) - angle_coeff @angle:HC_CT_SH 35. 109.5 # - angle_coeff @angle:HC_CT_S~ 35. 109.5 # - angle_coeff @angle:HC_CY_CA 35. 114.0 # " - angle_coeff @angle:HC_CY_CP 35. 114.0 # " - angle_coeff @angle:HC_CY_CT 35. 114.3 # " - angle_coeff @angle:HC_CY_C^ 37.5 110.0 # " - angle_coeff @angle:HC_CY_HC 35. 114.3 # " - angle_coeff @angle:HC_CY_NT 35. 114.3 # nev, copy from HC-CY-CT rcr HIVRT - angle_coeff @angle:HC_CY_N^ 35. 111.0 # " - angle_coeff @angle:HC_CY_N~ 35. 108.0 # " - angle_coeff @angle:HC_CY_O^__1 37.5 114.0 # " - angle_coeff @angle:HC_CY_O^__2 37.5 117.2 # " - angle_coeff @angle:HC_CY_S~ 37.5 108.0 # " - angle_coeff @angle:HC_CZ_CZ 112. 180. # do 1/99 - JPOC, 9, 191(1996) - angle_coeff @angle:HC_C~_HC 35. 115.0 # wlj check - angle_coeff @angle:HC_C~_N~ 40. 114. # wlj - angle_coeff @angle:HC_C~_OH 40. 115. # " - angle_coeff @angle:HC_C~_OS 40. 115. # " - angle_coeff @angle:HO_OH_DM 10.0 109.47 # wlj - angle_coeff @angle:HO_OH_P~ 55.0 108.5 # SUG(OL) - angle_coeff @angle:HO_OH_Zn 100. 126. # - angle_coeff @angle:HS_SH_HS 35. 92.07 # - angle_coeff @angle:HS_SH_LP 150. 96.7 # - angle_coeff @angle:H~_N2_CR 35. 120. # MKD MP2(full)/aug-ccpVTZ - aminoimidazol - angle_coeff @angle:H~_N2_H~ 35. 120. # MKD MP2(full)/aug-ccpVTZ - aminoimidazol, changed from 113.0 - angle_coeff @angle:H~_N3_H~ 43.6 109.5 # wlj - angle_coeff @angle:H~_NE_CT 35. 123.2 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:H~_NE_C~ 35. 112.5 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:H~_NT_H~ 43.6 106.4 # wlj MM3 based - angle_coeff @angle:H~_NY_H~ 43.6 106.4 # jtr: neutral ARG - angle_coeff @angle:H~_N~_H~ 35. 120. # ADE,CYT,GUA,GLN,ASN ** - angle_coeff @angle:H~_N~_OH 35. 110.2 # wlj - angle_coeff @angle:H~_N~_SY 100.0 111.0 # - angle_coeff @angle:H~_Si_CA 30. 110.0 # wlj - angle_coeff @angle:H~_Si_CT 28. 110.5 # wlj fit to expt - angle_coeff @angle:H~_Si_H~ 33. 109.0 # wlj fit to expt - angle_coeff @angle:H~_Si_OH 35. 111.0 # wlj - angle_coeff @angle:H~_Si_OS 35. 111.0 # wlj - angle_coeff @angle:H~_Si_Si 25. 110.5 # wlj - angle_coeff @angle:I~_Si_CT 35. 110.5 # wlj - angle_coeff @angle:LP_N=_C! 150.0 120.0 # - angle_coeff @angle:LP_N=_C= 150.0 120.0 # - angle_coeff @angle:LP_N=_CA 150.0 120.0 # - angle_coeff @angle:LP_N=_CM 150.0 120.0 # - angle_coeff @angle:LP_N=_N= 150.0 120.0 # - angle_coeff @angle:LP_NB_CP 150.0 128.0 # - angle_coeff @angle:LP_NB_CR 150.0 128.0 # - angle_coeff @angle:LP_NB_CU 150.0 128.0 # - angle_coeff @angle:LP_NB_CV 150.0 128.0 # - angle_coeff @angle:LP_NB_NH 150.0 128.0 # - angle_coeff @angle:LP_NB_NS 150.0 128.0 # - angle_coeff @angle:LP_NB_NX 150.0 128.0 # - angle_coeff @angle:LP_NB_OA 150.0 128.0 # - angle_coeff @angle:LP_NB_SA 150.0 128.0 # - angle_coeff @angle:LP_NC_C! 150.0 120.0 # - angle_coeff @angle:LP_NC_C= 150.0 120.0 # - angle_coeff @angle:LP_NC_CA 150.0 120.0 # wlj 7/14 - angle_coeff @angle:LP_NC_CB 150.0 120.0 # - angle_coeff @angle:LP_NC_CM 150.0 120.0 # - angle_coeff @angle:LP_NC_CQ 150.0 120.0 # - angle_coeff @angle:LP_NC_CT 150.0 120.0 # - angle_coeff @angle:LP_NC_CZ 150.0 120.0 # - angle_coeff @angle:LP_NC_C° 150.0 120.0 # - angle_coeff @angle:LP_NC_H~ 150.0 120.0 # - angle_coeff @angle:LP_NC_NC 150.0 120.0 # - angle_coeff @angle:LP_NC_OH 150.0 120.0 # - angle_coeff @angle:LP_NC_OS 150.0 120.0 # - angle_coeff @angle:LP_NC_S~ 150.0 120.0 # - angle_coeff @angle:LP_NZ_CZ 150.0 180.0 # - angle_coeff @angle:LP_OA_CB 150.0 126.0 # - angle_coeff @angle:LP_OA_CR 150.0 126.0 # - angle_coeff @angle:LP_OA_CW 150.0 126.0 # - angle_coeff @angle:LP_OA_NB 150.0 126.0 # - angle_coeff @angle:LP_SA_CB 150.0 134.0 # - angle_coeff @angle:LP_SA_CP 150.0 134.0 # - angle_coeff @angle:LP_SA_CR 150.0 134.0 # - angle_coeff @angle:LP_SA_NB 150.0 134.0 # - angle_coeff @angle:LP_SH_LP 10. 160.0 # - angle_coeff @angle:LP_S~_LP 10. 160.0 # - angle_coeff @angle:LP_S~_S~ 150. 96.7 # - angle_coeff @angle:N2_CA_N2 70. 120. # ARG(OL) - angle_coeff @angle:N2_CA_NA 70. 116.0 # GUA - angle_coeff @angle:N2_CA_NC 70. 119.3 # ADE,GUA - angle_coeff @angle:N2_CQ_NC 70. 119.3 # wlj - angle_coeff @angle:N2_CQ_N~ 70. 116.0 # wlj - angle_coeff @angle:N2_CR_NA 70. 126.65 # MKD MP2(full)/aug-ccpVTZ - aminoimidazol - angle_coeff @angle:N2_CZ_NZ 150. 180. # wlj - angle_coeff @angle:N=_C=_HC 35. 120.0 # wlj imine check - angle_coeff @angle:N=_C~_HC 35. 116.0 # wlj imine - check - angle_coeff @angle:NA_C!_CA 63. 119.8 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:NA_C!_NA 63. 115.7 # MKD MP2(full)/6-311G(d,p) new only give NA-C!-NX in paper? - angle_coeff @angle:NA_C!_NC 63. 116.2 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:NA_CA_NB 70. 123.3 # Added DSM (from NA-CA-NC) - angle_coeff @angle:NA_CA_NC 70. 123.3 # GUA - angle_coeff @angle:NA_CB_CS 70. 107.7 # wlj/ah - angle_coeff @angle:NA_CB_NC 70. 126.2 # wlj - angle_coeff @angle:NA_CK_H5 35. 123.05 # - angle_coeff @angle:NA_CK_NB 70. 113.9 # wlj - angle_coeff @angle:NA_CM_CT 70. 120. # hept, copy from PHE(OL) rcr HIVRT - angle_coeff @angle:NA_CM_H4 35. 119.1 # - angle_coeff @angle:NA_CM_NC 70. 123.3 # GUA - angle_coeff @angle:NA_CM_N~ 70. 120.0 # wlj - angle_coeff @angle:NA_CM_OS 70. 120. # hept, copy from CA-CA-OS rcr HIVRT - angle_coeff @angle:NA_CP_NA 70. 110.75 # HISP(OL) - angle_coeff @angle:NA_CP_NB 70. 111.6 # HIS(OL) - angle_coeff @angle:NA_CR_CA 70. 125.0 # wlj - angle_coeff @angle:NA_CR_CT 70. 125.0 # wlj - angle_coeff @angle:NA_CR_NA 70. 106.7 # MKD MP2(full)/aug-ccpVTZ - aminoimidazol,HIP - angle_coeff @angle:NA_CR_NB__1 70. 110.5 # MKD MP2(full)/6-311G(d,p) changed from 120.0 - angle_coeff @angle:NA_CR_NB__2 70. 114.0 # wlj ai purine 6/14 - angle_coeff @angle:NA_CR_NB__3 70. 110.5 # MKD MP2(full)/6-311G(d,p) changed from 120.0 - angle_coeff @angle:NA_CR_NC 70. 126.2 # wlj - angle_coeff @angle:NA_CR_SY 70. 120. # wlj - angle_coeff @angle:NA_CT_C~ 63. 109.6 # MKD MP2/6-311G(d,p) - angle_coeff @angle:NA_CW_CS 70. 107.7 # wlj/nm - angle_coeff @angle:NA_CW_NT 60. 121.5 # JT-R 2014/04 amino pyrrole MP2/aug-cc-pVTZ - angle_coeff @angle:NA_CW_OH 65. 122.0 # JT-R 2014/04 hydroxy pyrrole MP2/aug-cc-pVTZ - angle_coeff @angle:NA_CW_OS 60. 120.0 # JT-R 2014/04 methoxy pyrrole MP2/aug-cc-pVTZ - angle_coeff @angle:NA_CW_SH 65. 122.0 # JT-R 2014/04 thiol pyrrole MP2/aug-cc-pVTZ - angle_coeff @angle:NA_CW_S~ 65. 122.0 # JT-R 2014/04 thiomethyl pyrrole MP2/aug-cc-pVTZ - angle_coeff @angle:NA_C~_NA 70. 118.6 # copy from above for CytH+ (jtr 5-14-91) - angle_coeff @angle:NA_C~_O~ 80. 120.6 # URA(2),GUA - angle_coeff @angle:NA_NB_DM 10.0 125. # wlj - angle_coeff @angle:NB_CB_N~ 70. 126.2 # wlj - angle_coeff @angle:NB_CK_H5 35. 123.05 # - angle_coeff @angle:NB_CR_CT 70. 125.0 # wlj - angle_coeff @angle:NB_CR_NB 70. 112.2 # MKD MP2(full)/6-311++G(d,p) - negatively charged tetrazole - angle_coeff @angle:NB_CR_NT 70. 126.1 # wlj - angle_coeff @angle:NB_CR_N~ 70. 126.2 # wlj - angle_coeff @angle:NB_CR_OA 70. 115.0 # JT-R oxatriazoles - angle_coeff @angle:NB_CR_OS 70. 115.0 # " - angle_coeff @angle:NB_CR_SA 70. 115.0 # " - angle_coeff @angle:NB_CR_SY 70. 120. # wlj - angle_coeff @angle:NB_CR_S~__1 70. 113.6 # wlj - angle_coeff @angle:NB_CR_S~__2 70. 115.0 # " - angle_coeff @angle:NB_CR_S~__3 70. 113.6 # wlj - angle_coeff @angle:NB_CU_CS 70. 111.9 # " - angle_coeff @angle:NB_CU_CT 70. 118.9 # " - angle_coeff @angle:NB_CU_CZ 70. 118.9 # - angle_coeff @angle:NB_CU_HA 35. 118.9 # " - angle_coeff @angle:NB_CV_CT 70. 124.5 # wlj - angle_coeff @angle:NB_CW_CS 70. 111.9 # " - angle_coeff @angle:NB_CW_CT 70. 118.9 # " - angle_coeff @angle:NB_NA_CA 70. 118.4 # " - angle_coeff @angle:NB_NA_CT 70. 118.4 # " - angle_coeff @angle:NB_NA_CW__1 56. 113.1 # " - angle_coeff @angle:NB_NA_CW__2 56. 111.4 # wlj 6/13 - angle_coeff @angle:NB_NA_H~ 56. 119.3 # " wlj 6/13 - angle_coeff @angle:NB_NB_DM 10.0 125. # wlj - angle_coeff @angle:NB_NB_NA 70. 107.0 # wlj 6/13 - angle_coeff @angle:NB_NB_NB 70. 109.4 # MKD MP2(full)/6-311++G(d,p) - negatively charged tetrazole - angle_coeff @angle:NB_NB_OA 70. 110.0 # JT-R oxatriazoles - angle_coeff @angle:NB_NB_SA 70. 114.0 # JT-R thiatriazole - angle_coeff @angle:NB_NX_CW 56. 113.1 # MKD synonym for NB-NA-CW - angle_coeff @angle:NB_OA_CR 70. 101.3 # JT-R oxatriazoles - angle_coeff @angle:NB_OA_NB 70. 103.4 # JT-R oxatriazole - angle_coeff @angle:NB_OS_CR 70. 101.3 # JT-R oxatriazoles - angle_coeff @angle:NB_OS_DM 10.0 125. # wlj - angle_coeff @angle:NB_SA_NB 70. 87.6 # JT-R thiatriazole - angle_coeff @angle:NB_S~_DM 10.0 130. # wlj - angle_coeff @angle:NC_C!_NC 70. 126.3 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:NC_CA_CT 70. 116.0 # wlj - angle_coeff @angle:NC_CA_CY 70. 116.0 # copy of above for cpr-pyridine JT-R 2014/04 - angle_coeff @angle:NC_CA_Cl 75. 120.0 # nev, copy from CA-CA-Cl rcr HIVRT - angle_coeff @angle:NC_CA_HA 35. 116.0 # wlj 12/96 based on pyridine - angle_coeff @angle:NC_CA_NT 70. 116.0 # nev, copy from NC-CA-CT rcr HIVRT - angle_coeff @angle:NC_CA_NY 70. 124.1 # jtr: neutral ARG - angle_coeff @angle:NC_CA_N~ 70. 118.0 # wlj 6/14 ai - angle_coeff @angle:NC_CA_OH 70. 120. # wlj - angle_coeff @angle:NC_CA_OS 70. 120.0 # MKD MP2(full)/6-311G(d,p) - angle_coeff @angle:NC_CA_SH 70. 117.0 # JT-R 2014/04 thiol pyridine MP2/aug-cc-pVTZ - angle_coeff @angle:NC_CA_S~ 70. 117.0 # JT-R 2014/04 thiomethyl pyridine MP2/aug-cc-pVTZ - angle_coeff @angle:NC_CI_NC 70. 129.1 # ADE - angle_coeff @angle:NC_CM_N~ 70. 118.0 # wlj 6/14 ai - angle_coeff @angle:NC_CQ_CT 70. 115.5 # wlj - angle_coeff @angle:NC_CQ_NC 70. 129.1 # - angle_coeff @angle:NC_C~_HC__1 35. 122.0 # wlj - angle_coeff @angle:NC_C~_HC__2 35. 116.0 # wlj imine - check - angle_coeff @angle:NC_C~_NA 70. 118.6 # - angle_coeff @angle:NC_C~_O~ 80. 122.5 # CYT - angle_coeff @angle:NC_NZ_NZ 100. 180.0 # wlj azide - angle_coeff @angle:NE_C~_NE 70. 105.8 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:NM_C~_O~ 80. 122.9 # - angle_coeff @angle:NO_ON_DM 10.0 109.5 # wlj - angle_coeff @angle:NS_CT_HC 35. 109.5 # MKD synonym for HC-CT-NA - angle_coeff @angle:NS_CW_HA 35. 121.6 # MKD synonym for NA-CW-HA - angle_coeff @angle:NT_CT_S~ 50. 114.7 # nev, copy from CT-CT-S rcr HIVRT - angle_coeff @angle:NT_C~_CT 70. 116.0 # nev, copy from CT-C -CT rcr HIVRT - angle_coeff @angle:NT_C~_CW 70. 116.0 # bhap, copy from CT-C -CT rcr HIVRT - angle_coeff @angle:NT_C~_O~ 80. 120.4 # nev, copy from CT-C -O rcr HIVRT - angle_coeff @angle:NT_NT_H~ 35.0 106.0 # wlj 1/14 - angle_coeff @angle:NT_SY_CT 62.0 102.0 # nev, copy from CT-SY-CT rcr HIVRT - angle_coeff @angle:NX_C!_CA 63. 119.8 # MKD synonym for NA-C!-CA - angle_coeff @angle:NX_C!_NA 63. 115.7 # MKD synonym for NA-C!-NA - angle_coeff @angle:NX_C!_NC 63. 116.2 # MKD synonym for NA-C!-NC - angle_coeff @angle:NX_CW_CS 70. 107.7 # MKD synonym for NA-CW-CS - angle_coeff @angle:NX_CW_HA 35. 121.6 # MKD synonym for HA-CW-NA - angle_coeff @angle:NY_CA_NY 70. 111.8 # jtr: neutral ARG - angle_coeff @angle:NZ_CZ_DM 10.0 90.0 # wlj - angle_coeff @angle:N^_CT_CT 80. 110.0 # " - angle_coeff @angle:N^_CT_C~ 80. 113.0 # " - angle_coeff @angle:N^_CT_HC 35. 109.5 # " - angle_coeff @angle:N^_CY_S~ 55. 109.0 # " - angle_coeff @angle:N^_C^_CY 70. 91.0 # " - angle_coeff @angle:N^_C^_O~ 80. 134.0 # " - angle_coeff @angle:N~_C=_NA 70. 116.0 # GUA - angle_coeff @angle:N~_C=_NC 70. 119.3 # ADE,GUA - angle_coeff @angle:N~_CA_HA 35. 119.1 # wlj - angle_coeff @angle:N~_CQ_NC 70. 123.3 # wlj - angle_coeff @angle:N~_CT_C2 80. 109.7 # Added DSM (from N -CT-C3) - angle_coeff @angle:N~_CT_OS 50. 109.5 # lac, copy from CT-CT-OS rcr HIVRT - angle_coeff @angle:N~_CY_C^ 70. 117.0 # " - angle_coeff @angle:N~_C~_N~ 70. 114.2 # copy from above for Urea (jtr 5-14-91) - angle_coeff @angle:N~_C~_O~ 80. 122.9 # AA(OL) - angle_coeff @angle:N~_C~_S= 70. 127.0 # wlj mod 9/08 - angle_coeff @angle:N~_OH_HO 49. 105.4 # wlj - angle_coeff @angle:N~_OS_CB 70. 104.5 # " - angle_coeff @angle:N~_SY_CA 100. 103.0 # - angle_coeff @angle:N~_SY_CT 100.0 103.0 # - angle_coeff @angle:N~_Zn_N~ 20. 109.5 # - angle_coeff @angle:N~_Zn_O~ 20. 109.5 # - angle_coeff @angle:N§_CB_NC 70. 126.2 # GUA,ADE - angle_coeff @angle:N§_CE_NB 70. 113.9 # ADE,GUA - angle_coeff @angle:N§_CH_OS 80.0 109.5 # SUG - angle_coeff @angle:N§_CK_H5 35. 123.05 # - angle_coeff @angle:N§_CK_NB 70. 113.9 # - angle_coeff @angle:N§_CM_CT 70. 120. # hept, copy from PHE(OL) rcr HIVRT - angle_coeff @angle:N§_CM_H4 35. 119.1 # jtr 12/11/01 - angle_coeff @angle:N§_CM_OS 70. 120. # hept, copy from CA-CA-OS rcr HIVRT - angle_coeff @angle:N§_CO_OS 50. 109.5 # jtr (12/7/01) - angle_coeff @angle:N§_CT_OS 50. 109.5 # - angle_coeff @angle:N§_C~_NA 70. 115.4 # URA - angle_coeff @angle:N§_C~_NC 70. 118.6 # CYT - angle_coeff @angle:N§_C~_O~ 80. 120.9 # URA,CYT - angle_coeff @angle:O2_C~_O2 80. 126.0 # GLU(OL) SCH JPC 79,2379 - angle_coeff @angle:O2_P~_O2 140.0 119.9 # SUG(OL) - angle_coeff @angle:O2_P~_OH 45.0 108.23 # SUG(OL) - angle_coeff @angle:O2_P~_OS 100.0 108.23 # SUG(OL) - angle_coeff @angle:OA_CW_C= 60. 117.1 # JT-R 2014/04 furan MP2/aug-cc-pVTZ - angle_coeff @angle:OA_CW_CM 60. 117.1 # JT-R 2014/04 furan MP2/aug-cc-pVTZ - angle_coeff @angle:OA_CW_CS 70. 109.8 # JT-R 2014/04 furan MP2/aug-cc-pVTZ was using 70,110.6 wlj - angle_coeff @angle:OA_CW_HA 35. 113.4 # wlj furan - angle_coeff @angle:OA_CW_NT 60. 116.8 # JT-R 2014/04 furan MP2/aug-cc-pVTZ - angle_coeff @angle:OA_CW_OH 60. 115.0 # JT-R 2014/04 furan MP2/aug-cc-pVTZ - angle_coeff @angle:OA_CW_OS 60. 115.9 # JT-R 2014/04 furan MP2/aug-cc-pVTZ - angle_coeff @angle:OA_CW_SH 60. 116.3 # JT-R 2014/04 furan MP2/aug-cc-pVTZ - angle_coeff @angle:OA_CW_S~ 60. 116.8 # JT-R 2014/04 furan MP2/aug-cc-pVTZ - angle_coeff @angle:OH_CO_HC 35.0 109.5 # " : HC-CT-OS - wd 6/95 Glucose - angle_coeff @angle:OH_CP_CS 65. 127.7 # JT-R 2014/04 hydroxy thiophene MP2/aug-cc-pVTZ was using 70,120.0 wlj - angle_coeff @angle:OH_CW_CS 65. 130.0 # JT-R 2014/04 hydroxy pyrrole MP2/aug-cc-pVTZ was using 70,120.0 wlj - angle_coeff @angle:OH_HO_DM 10.0 109.47 # wlj - angle_coeff @angle:OH_P~_OH 45.0 102.6 # SUG(OL) - angle_coeff @angle:OH_P~_OS 45.0 102.6 # SUG(OL) - angle_coeff @angle:OH_SY_CA 75.0 96.4 # - angle_coeff @angle:OH_SY_CT 75.0 96.4 # - angle_coeff @angle:ON_NO_ON 80. 125.0 # wlj nitro - angle_coeff @angle:ON_N~_ON 80. 120.0 # wlj nitrate anion - angle_coeff @angle:OS_B~_OS 92.6 104.5 # wlj - temp borate B3LYP - angle_coeff @angle:OS_CB_CB 70. 110.6 # wlj - angle_coeff @angle:OS_CM_HC 35. 114.5 # - angle_coeff @angle:OS_CO_CT 50. 109.5 # hexopyranoses : CT-CT-OS - wd 3/95 Glucose - angle_coeff @angle:OS_CO_HC 35.0 109.5 # " : HC-CT-OS - wd 6/95 Glucose - angle_coeff @angle:OS_CO_OH 92.6 111.55 # Ha,CarbRes 180,207(88)Merz,JCC 15,1019 (94) - angle_coeff @angle:OS_CO_OS 92.6 111.55 # ACETAL - wlj 2/93 - angle_coeff @angle:OS_CW_C= 70. 110.0 # wlj furan - angle_coeff @angle:OS_CW_CS 60. 130.0 # JT-R 2014/04 methoxy pyrrole MP2/aug-cc-pVTZ was using 70,110.6 wlj - angle_coeff @angle:OS_C~_CA 81. 111.4 # wlj - angle_coeff @angle:OS_C~_CT 81. 111.4 # " - angle_coeff @angle:OS_C~_N~ 81. 111.4 # bhap, copy from OS-C -CT rcr HIVRT - angle_coeff @angle:OS_P~_OS 45.0 102.6 # SUG(OL) - angle_coeff @angle:OS_SY_F~ 62.0 107.0 # - angle_coeff @angle:OS_SY_OY 62.0 107.0 # - angle_coeff @angle:OS_Si_OS 60. 110.0 # wlj - angle_coeff @angle:OU_U~_OU 150.0 180.0 # J Phys Chem 97, 5685 (1993) - angle_coeff @angle:OY_SY_CA 74. 107.2 # - angle_coeff @angle:OY_SY_CT 74.0 108.9 # - angle_coeff @angle:OY_SY_F~ 62.0 106.2 # wlj 9/19 - angle_coeff @angle:OY_SY_NT 74.0 108.9 # nev, copy from OY-SY-CT rcr HIVRT - angle_coeff @angle:OY_SY_N~ 120.0 107.0 # - angle_coeff @angle:OY_SY_OH 74.0 108.7 # - angle_coeff @angle:OY_SY_OY__1 104.0 123.0 # wlj 9/19 from MeSO2F - angle_coeff @angle:OY_SY_OY__2 104.0 119.0 # - angle_coeff @angle:OY_SZ_CT 74.0 107.0 # - angle_coeff @angle:OY_SZ_DM 10.0 90. # dummy - angle_coeff @angle:O~_C~_Br 75. 119.0 # wlj - angle_coeff @angle:O~_C~_Cl 75. 119.0 # wlj - angle_coeff @angle:O~_C~_HC 35. 123.0 # wlj - angle_coeff @angle:O~_C~_NE 70. 127.5 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:O~_C~_O2 80. 126.0 # adk - angle_coeff @angle:O~_C~_OH 80. 121.0 # RCOOH wlj 2/15/95 - angle_coeff @angle:O~_C~_OS 83. 123.4 # J.Comp.Chem.1990,11,1181 for SKF8 - angle_coeff @angle:O~_C~_O~ 80. 126.0 # COO- terminal residues - angle_coeff @angle:O~_C°_O~ 160. 180. # wlj 1/23 fro CO2 - check - angle_coeff @angle:O~_P~_OH 100.0 108.23 # SUG(OL) - angle_coeff @angle:O~_P~_OS 100.0 108.23 # SUG(OL) - angle_coeff @angle:P~_CA_CA 85. 119.4 # - angle_coeff @angle:P~_OS_P~ 100. 120.5 # - angle_coeff @angle:S=_C~_HC 35. 127.0 # wlj - angle_coeff @angle:SA_CP_C! 63. 121.7 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:SA_CP_C= 70. 121.4 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_CM 70. 121.4 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_CS 70. 111.0 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:SA_CP_CT 70. 121.4 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_CV 70. 111.0 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:SA_CP_CY 70. 121.1 # JT-R 2014/04 cyclopropyl thiophene MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_HA 35. 120.0 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:SA_CP_NT 70. 120.8 # JT-R 2014/04 amino thiophene MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_OH 70. 120.3 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_OS 60. 120.3 # JT-R 2014/04 methoxy thiophene MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_SH 65. 121.6 # JT-R 2014/04 thiophene thiol MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_S~ 65. 121.6 # JT-R 2014/04 thiophene thioethers MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CR_HA 35. 125.0 # wlj 12/07 - angle_coeff @angle:SA_CW_CT 70. 125.0 # wlj 1/09 - angle_coeff @angle:SH_CW_CS 65. 130.0 # JT-R 2014/04 thiol pyrrole MP2/aug-cc-pVTZ was using 70,120.0 wlj - angle_coeff @angle:SH_HS_DM 10.0 109.47 # wlj - angle_coeff @angle:SY_CA_CA 85. 119.4 # - angle_coeff @angle:SY_CT_F~ 50. 109.5 # bhap, copy from CT-CT-F rcr HIVRT - angle_coeff @angle:SY_CT_HC 35.0 109.5 # - angle_coeff @angle:SY_NT_H~ 35.0 115.0 # bhap, adjusted from CT-NT-H rcr HIVRT - angle_coeff @angle:SY_N~_CT 50. 120.0 # - angle_coeff @angle:SY_OH_HO 74.0 110.0 # - angle_coeff @angle:SZ_CT_HC 35.0 109.5 # - angle_coeff @angle:Si_CT_HC 35. 110.9 # wlj fit to expt - angle_coeff @angle:Si_OH_HO 40. 117.0 # wlj - angle_coeff @angle:Si_OS_Si 20. 145.0 # wlj - angle_coeff @angle:S~_CA_CA 85. 119.4 # thioanisole copy from SY-CA-CA rcr HIVRT - angle_coeff @angle:S~_CB_CB 70. 111.0 # wlj - angle_coeff @angle:S~_CM_CM 85. 119.4 # hept, copy from SY-CA-CA rcr HIVRT - angle_coeff @angle:S~_CM_NA 85. 119.4 # hept, copy from SY-CA-CA rcr HIVRT - angle_coeff @angle:S~_CM_N§ 85. 119.4 # hept, copy from SY-CA-CA rcr HIVRT - angle_coeff @angle:S~_CR_CT 70. 125.0 # wlj 1/09 - angle_coeff @angle:S~_CR_NT 70. 120.2 # wlj - angle_coeff @angle:S~_CR_N~ 70. 125.0 # wlj 12/07 - angle_coeff @angle:S~_CW_CS 65. 130.0 # JT-R 2014/04 thiomethyl pyrrole MP2/aug-cc-pVTZ was 70,111.0 wlj - angle_coeff @angle:S~_CW_CV 70. 111.0 # wlj - angle_coeff @angle:S~_CW_HA 35. 125.0 # wlj 12/07 - angle_coeff @angle:S~_CW_N~ 70. 125.0 # wlj 12/07 - angle_coeff @angle:S~_CZ_CZ 140. 180. # wlj 9/06 - angle_coeff @angle:YC_CY_CY 30.0 79.2 # " - angle_coeff @angle:tipH_tipO_tipH 55.00 104.52 # TIP3/4/5P/F H-O-H - angle_coeff @angle:spcH_spcO_spcH 55.00 109.47 # SPC-SPC/E H-O-H - angle_coeff @angle:opcH_opcO_opcH 55.00 103.6 # OPC H-O-H - } # (end of angle_coeffs) - - write_once("Data Angles By Type") { - @angle:C£_C2_CH @atom:*_b*_aC**_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C£_CB_CA @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C£_CB_CC @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCC*_d*_i* - @angle:C£_CB_CD @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCD*_d*_i* - @angle:C£_CB_CN @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCN*_d*_i* - @angle:C£_CC_NA @atom:*_b*_aC**_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:C£_CG_NA @atom:*_b*_aC**_d*_i* @atom:*_b*_aCG*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:C£_CT_CT @atom:*_b*_aC**_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C£_CT_HC @atom:*_b*_aC**_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C2_C£_CB @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:C2_C£_CC @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCC*_d*_i* - @angle:C2_C£_CG @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCG*_d*_i* - @angle:C2_C£_CW @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CB_C£_CG @atom:*_b*_aCB*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCG*_d*_i* - @angle:CB_C£_CT @atom:*_b*_aCB*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CB_C£_CW @atom:*_b*_aCB*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CT_C£_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:HC_C£_CB @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:HC_C£_CW @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:Br_CM_HC @atom:*_b*_aBr*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:Br_CT_Br @atom:*_b*_aBr*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:Br_Si_CT @atom:*_b*_aBr*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:B~_OS_CT @atom:*_b*_aB~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C!_C!_NA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:C!_C!_NC @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:C!_C=_C= @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:C!_C=_HA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:C!_CA_C! @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:C!_CA_HA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:C!_CA_NC @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:C!_CA_OH @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:C!_CB_CB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:C!_CR_NA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:C!_CR_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:C!_CR_OS @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C!_CV_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:C!_CW_NA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:C!_CW_NS @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNS*_d*_i* - @angle:C!_CW_OS @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C!_NA_CW @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:C!_NA_H~ @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:C!_NA_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:C!_NC_DM @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:C!_NC_NC @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:C!_NE_C~ @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:C!_NX_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNX*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:C!_N~_S~ @atom:*_b*_aC!*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:C2_C2_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C2_C2_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C2_C2_CA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C2_C2_CH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C2_C2_CO @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCO*_d*_i* - @angle:C2_C2_F~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:C2_C2_N2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN2*_d*_i* - @angle:C2_C2_N3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN3*_d*_i* - @angle:C2_C2_NT @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:C2_C2_N~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:C2_C2_OH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:C2_C2_OS @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C2_C2_S~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:C2_C7_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C2_C7_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C2_C8_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C2_C8_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C2_C8_CH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C2_CA_CA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C2_CA_CB @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:C2_CA_CD @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCD*_d*_i* - @angle:C2_CC_CF @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCF*_d*_i* - @angle:C2_CC_CG @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCG*_d*_i* - @angle:C2_CC_CV @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:C2_CC_CW @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:C2_CC_NA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:C2_CC_NB @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:C2_CD_CD @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCD*_d*_i* - @angle:C2_CH_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C2_CH_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C2_CH_CA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C2_CH_CH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C2_CH_NT @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:C2_CH_N~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:C2_CH_N§ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:C2_CH_OH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:C2_CH_OS @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C2_CO_OS @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C2_CS_CC @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCC*_d*_i* - @angle:C2_CS_CG @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCG*_d*_i* - @angle:C2_CS_CW @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:C2_CT_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C2_CT_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C2_CT_NT @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:C2_C~_N~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:C2_C~_O2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* - @angle:C2_C~_O~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:C2_N2_CA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C2_N2_H2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH2*_d*_i* - @angle:C2_N2_H3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH3*_d*_i* - @angle:C2_N3_H3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aH3*_d*_i* - @angle:C2_NT_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC2*_d*_i* - 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@angle:C2_SH_LP @atom:*_b*_aC2*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aLP*_d*_i* - @angle:C2_S~_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C2_S~_LP @atom:*_b*_aC2*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aLP*_d*_i* - @angle:C2_S~_S~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:C3_C2_C3 @atom:*_b*_aC3*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C3_C2_CH @atom:*_b*_aC3*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C3_C2_CO @atom:*_b*_aC3*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCO*_d*_i* - @angle:C3_C2_CT @atom:*_b*_aC3*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C3_C2_NT @atom:*_b*_aC3*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:C3_C2_OH @atom:*_b*_aC3*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:C3_C2_OS @atom:*_b*_aC3*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C3_C7_C3 @atom:*_b*_aC3*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC3*_d*_i* - 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@angle:C9_C8_CH @atom:*_b*_aC9*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C9_C8_CT @atom:*_b*_aC9*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C9_C8_SY @atom:*_b*_aC9*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aSY*_d*_i* - @angle:C=_C!_C! @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:C=_C!_CR @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:C=_C!_CS @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:C=_C!_CW @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:C=_C!_NA @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:C=_C!_NX @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNX*_d*_i* - @angle:C=_C=_CT @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C=_C=_HA @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:C=_C=_HC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C=_CA_NC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:C=_CM_CM @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:C=_CM_C~ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:C=_CM_HA @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:C=_CM_HC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C=_CM_OH @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:C=_CM_OS @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C=_CT_HC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C=_CZ_CZ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:C=_CZ_NZ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:C=_C|_CT @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C=_C|_HC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C=_C~_CT @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C=_C~_HC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C=_C~_O~ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:C=_N~_H~ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CA_Br_DM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CA_Br_XB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aXB*_d*_i* - @angle:CA_C!_C! @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:CA_C!_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CA_C!_CB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:CA_C!_CR @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:CA_C!_CS @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:CA_C!_CU @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCU*_d*_i* - @angle:CA_C!_CV @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:CA_C!_CW @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CA_C!_NC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CA_C!_NE @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNE*_d*_i* - @angle:CA_C2_CH @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:CA_C=_CM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:CA_C=_HC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CA_CA_Br @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:CA_CA_C! @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:CA_CA_C= @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:CA_CA_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CA_CA_CB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* - 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@angle:CA_CA_SH @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aSH*_d*_i* - @angle:CA_CA_Si @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aSi*_d*_i* - @angle:CA_CB_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CA_CB_CB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:CA_CB_CC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCC*_d*_i* - @angle:CA_CB_CN @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCN*_d*_i* - @angle:CA_CB_CT @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CA_CB_NB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:CA_CB_NC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CA_CC_NA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CA_CD_CD @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCD*_d*_i* - @angle:CA_CF_F~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCF*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:CA_CH_OS @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:CA_CJ_CJ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCJ*_d*_i* - @angle:CA_CM_CM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:CA_CM_CT @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CA_CM_HC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CA_CN_CB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCN*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:CA_CN_NA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCN*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CA_CT_Br @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:CA_CT_C2 @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:CA_CT_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CA_CT_CT @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CA_CT_C~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:CA_CT_F~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:CA_CT_HC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CA_CT_NA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CA_CT_NT @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:CA_CT_N~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:CA_CT_OH @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CA_CT_OS @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:CA_CT_P~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP~*_d*_i* - @angle:CA_CT_S~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:CA_CU_HA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCU*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:CA_CV_CB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:CA_CV_NB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:CA_CW_NA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CA_CY_O^ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* - @angle:CA_CZ_CZ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:CA_CZ_NZ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:CA_Cl_DM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CA_Cl_XC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aXC*_d*_i* - @angle:CA_C|_C| @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* - @angle:CA_C|_HC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CA_C~_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CA_C~_HC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CA_C~_N~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:CA_C~_O2 @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* - @angle:CA_C~_OH @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CA_C~_O~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:CA_F~_DM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aF~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CA_I~_DM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CA_I~_XI @atom:*_b*_aCA*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aXI*_d*_i* - @angle:CA_N2_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CA_N2_CT @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CA_N2_H2 @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH2*_d*_i* - @angle:CA_N2_H3 @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH3*_d*_i* - @angle:CA_N2_H~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CA_N3_CT @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CA_N3_H3 @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aH3*_d*_i* - 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@angle:CF_NB_CP @atom:*_b*_aCF*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCP*_d*_i* - @angle:CF_NB_CR @atom:*_b*_aCF*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:CG_CC_NA @atom:*_b*_aCG*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CG_CC_NB @atom:*_b*_aCG*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:CG_NA_CN @atom:*_b*_aCG*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCN*_d*_i* - @angle:CG_NA_CP @atom:*_b*_aCG*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCP*_d*_i* - @angle:CG_NA_CR @atom:*_b*_aCG*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:CG_NA_H~ @atom:*_b*_aCG*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CH_C2_CH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:CH_C2_NT @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:CH_C2_OH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CH_C2_OS @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:CH_C2_SH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aSH*_d*_i* - @angle:CH_C2_S~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:CH_C7_C2 @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:CH_C7_C3 @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:CH_C7_CH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:CH_C8_C3 @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:CH_C8_CH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:CH_CA_CA @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CH_CH_CH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:CH_CH_NT @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:CH_CH_N~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:CH_CH_N§ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:CH_CH_OH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CH_CH_OS @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:CH_CT_NT @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:CH_C~_N~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:CH_C~_O2 @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* - @angle:CH_C~_OH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CH_C~_OS @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:CH_C~_O~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:CH_NT_C2 @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:CH_NT_C3 @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:CH_NT_CH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:CH_NT_H~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CH_N~_H~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CH_N§_CJ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCJ*_d*_i* - @angle:CH_N§_CK @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCK*_d*_i* - @angle:CH_OH_HO @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:CH_OS_CH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:CH_OS_CO @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* - @angle:CH_OS_HO @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:CH_OS_P~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aP~*_d*_i* - @angle:CJ_CA_N2 @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* - @angle:CJ_CA_NC @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CJ_CJ_N§ @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:CJ_CM_CT @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CJ_C~_NA @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CJ_C~_O~ @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:CJ_N§_CT @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CJ_N§_H~ @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CK_NA_CT @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CK_NA_H~ @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CK_N§_CO @atom:*_b*_aCK*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* - @angle:CK_N§_CT @atom:*_b*_aCK*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CK_N§_H~ @atom:*_b*_aCK*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CM_Br_XB @atom:*_b*_aCM*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aXB*_d*_i* - @angle:CM_C=_C= @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:CM_C=_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CM_C=_C~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:CM_C=_HA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:CM_C=_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CM_C=_N= @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aN=*_d*_i* - @angle:CM_C=_NC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CM_C=_N~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:CM_CA_N2 @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* - @angle:CM_CA_NA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CM_CA_NC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CM_CJ_N§ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:CM_CM_Br @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:CM_CM_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CM_CM_CY @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* - @angle:CM_CM_CZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:CM_CM_Cl @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCl*_d*_i* - @angle:CM_CM_F~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:CM_CM_H4 @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aH4*_d*_i* - @angle:CM_CM_HA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:CM_CM_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CM_CM_NA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CM_CM_N§ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:CM_CM_OH @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CM_CM_OS @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:CM_CT_CA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CM_CT_CM @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:CM_CT_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CM_CT_F~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:CM_CT_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CM_CY_CY @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* - @angle:CM_CY_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CM_CZ_CZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:CM_CZ_NZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:CM_Cl_XC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aXC*_d*_i* - @angle:CM_C~_NA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CM_C~_N~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:CM_C~_O~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:CM_C°_CM @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:CM_C°_O~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC°*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:CM_I~_XI @atom:*_b*_aCM*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aXI*_d*_i* - @angle:CM_NA_H~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CM_NC_CB @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:CM_NZ_NZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:CM_N~_H~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CM_N§_CO @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* - @angle:CM_N§_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CM_N§_H~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CM_OH_HO @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:CM_OS_CA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CN_CA_HA @atom:*_b*_aCN*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:CN_NA_CW @atom:*_b*_aCN*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CN_NA_H~ @atom:*_b*_aCN*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CO_CT_CT @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CO_CT_HC @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CO_CT_OH @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CO_OH_HO @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:CO_OS_CT @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CP_C!_C= @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:CP_C!_CA @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CP_C!_NA @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CP_C!_NC @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CP_CM_HC @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CP_CS_C! @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:CP_CS_HA @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:CP_CT_HC @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CP_NA_H~ @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CP_NT_CT @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CP_NT_H~ @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CP_OH_HO @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:CP_OS_CT @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CP_SA_CP @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* - @angle:CP_SA_NB @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:CP_SH_HS @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aHS*_d*_i* - @angle:CP_S~_CT @atom:*_b*_aCP*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CQ_N2_H~ @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CQ_NC_C! @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:CQ_NC_CQ @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* - @angle:CQ_NC_DM @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CQ_NC_NC @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CQ_N~_H~ @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CR_C!_NA @atom:*_b*_aCR*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CR_C!_NC @atom:*_b*_aCR*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CR_CS_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CR_NA_CT @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CR_NA_H~ @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CR_NA_NB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:CR_NB_CB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:CR_NB_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:CR_NB_CV__1 @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:CR_NB_CV__2 @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:CR_NB_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CR_NB_DM @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CR_NB_NB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:CR_NB_OA @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aOA*_d*_i* - @angle:CR_NB_SA @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aSA*_d*_i* - @angle:CR_NC_CQ @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* - @angle:CR_OA_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:CR_OS_CB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:CR_OS_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:CR_OS_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CR_OS_DM @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CR_SA_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:CR_SA_NB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:CR_SY_CT @atom:*_b*_aCR*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CR_S~_CB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:CR_S~_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CR_S~_DM @atom:*_b*_aCR*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CS_C!_NA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CS_C!_NC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CS_CB_CA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CS_CB_CC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCC*_d*_i* - @angle:CS_CB_CD @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCD*_d*_i* - @angle:CS_CB_CN @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCN*_d*_i* - @angle:CS_CP_C! @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:CS_CP_C= @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:CS_CP_CM @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:CS_CP_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CS_CP_CY @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCY*_d*_i* - @angle:CS_CP_HA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:CS_CP_NT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:CS_CP_OS @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:CS_CP_SH @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSH*_d*_i* - @angle:CS_CP_S~ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:CS_CR_NA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CS_CR_NC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CS_CS_C! @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:CS_CS_CP @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* - @angle:CS_CS_HA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:CS_CT_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CS_CT_HC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CS_CU_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCU*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CS_CW_C! @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:CS_CW_CA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CS_CW_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CS_CW_HA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:CS_CW_NS @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNS*_d*_i* - @angle:CS_CW_NT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:CS_C~_O~ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:CS_NZ_NZ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:CS_N~_H~ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CT_Br_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CT_Br_XB @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aXB*_d*_i* - @angle:CT_C+_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_C+_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CT_C2_NT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:CT_C7_C2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:CT_C7_C3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:CT_C7_CH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:CT_C7_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_C8_C2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:CT_C8_C3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:CT_C8_CH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:CT_C8_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_CA_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CT_CC_CV @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:CT_CC_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CT_CC_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CT_CC_NB @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:CT_CH_NT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:CT_CM_C= @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:CT_CM_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_CM_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CT_CO_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CT_CO_N§ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:CT_CO_OH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CT_CS_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CT_CT_Br @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:CT_CT_C+ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* - @angle:CT_CT_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_CT_CZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:CT_CT_Cl @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* - @angle:CT_CT_F~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:CT_CT_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CT_CT_I~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* - @angle:CT_CT_N2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* - @angle:CT_CT_N3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* - @angle:CT_CT_NC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CT_CT_NE @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* - @angle:CT_CT_NM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNM*_d*_i* - @angle:CT_CT_NO @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNO*_d*_i* - @angle:CT_CT_NT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:CT_CT_NY @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNY*_d*_i* - @angle:CT_CT_N~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:CT_CT_N§ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:CT_CT_OH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CT_CT_OS @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:CT_CT_P+ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP+*_d*_i* - @angle:CT_CT_P~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP~*_d*_i* - @angle:CT_CT_SH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSH*_d*_i* - @angle:CT_CT_SY @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSY*_d*_i* - @angle:CT_CT_SZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSZ*_d*_i* - @angle:CT_CT_Si @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSi*_d*_i* - @angle:CT_CT_S~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:CT_CV_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CT_CW_CV @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:CT_CW_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CT_CW_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CT_CW_OA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOA*_d*_i* - @angle:CT_CX_CX @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aCX*_d*_i* - @angle:CT_CX_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CT_CY_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_CY_O^__1 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* - @angle:CT_CY_O^__2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* - @angle:CT_CZ_CZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:CT_CZ_NZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:CT_Cl_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CT_Cl_XC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aXC*_d*_i* - @angle:CT_C~_Br @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:CT_C~_CA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CT_C~_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_C~_Cl @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCl*_d*_i* - @angle:CT_C~_C~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:CT_C~_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CT_C~_NE @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNE*_d*_i* - @angle:CT_C~_NM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNM*_d*_i* - @angle:CT_C~_N~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:CT_C~_O2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* - @angle:CT_C~_OH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CT_C~_O~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:CT_C~_S= @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aS=*_d*_i* - @angle:CT_F~_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CT_HC_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CT_HC_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CT_I~_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CT_I~_XI @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aXI*_d*_i* - @angle:CT_N2_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_N2_H3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH3*_d*_i* - @angle:CT_N2_H~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CT_N3_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_N3_H3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aH3*_d*_i* - @angle:CT_NC_NC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CT_NC_NZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:CT_NC_ON @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aON*_d*_i* - @angle:CT_NE_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_NE_C~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:CT_NM_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_NO_ON @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNO*_d*_i* @atom:*_b*_aON*_d*_i* - @angle:CT_NT_C2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:CT_NT_C3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:CT_NT_CH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:CT_NT_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCT*_d*_i* - 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@angle:CT_OS_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CT_OS_P~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aP~*_d*_i* - @angle:CT_OS_Si @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSi*_d*_i* - @angle:CT_P+_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP+*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_P~_O2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aO2*_d*_i* - @angle:CT_P~_OS @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:CT_P~_O~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:CT_SH_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CT_SH_HS @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aHS*_d*_i* - @angle:CT_SH_LP @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aLP*_d*_i* - @angle:CT_SY_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_SY_F~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aF~*_d*_i* - 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@angle:C|_C=_CT @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C|_C=_HC @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C|_C|_C= @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:C|_C|_CT @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C|_C|_CZ @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:C|_C|_C| @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* - @angle:C|_C|_HC @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C~_C2_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C~_C2_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C~_C2_NT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:C~_C2_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:C~_CA_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C~_CA_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_CA_HA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:C~_CA_NC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:C~_CB_CB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:C~_CB_CW @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:C~_CB_NB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:C~_CB_NC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:C~_CD_CD @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCD*_d*_i* - @angle:C~_CH_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C~_CH_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C~_CH_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C~_CH_NT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:C~_CH_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:C~_CJ_CJ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCJ*_d*_i* - @angle:C~_CM_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C~_CM_CJ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCJ*_d*_i* - @angle:C~_CM_CM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:C~_CM_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_CM_CY @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* - @angle:C~_CM_F~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:C~_CM_HA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:C~_CM_HC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C~_CS_CW @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:C~_CT_Br @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:C~_CT_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C~_CT_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_CT_Cl @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* - @angle:C~_CT_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:C~_CT_F~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:C~_CT_HC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C~_CT_N3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* - @angle:C~_CT_NC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:C~_CT_NE @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* - @angle:C~_CT_NT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:C~_CT_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:C~_CT_OS @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C~_CV_CB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:C~_CV_NB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:C~_CW_CS @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:C~_CW_NA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:C~_CZ_CZ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:C~_CZ_NZ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:C~_C~_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:C~_C~_O~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:C~_N=_C= @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:C~_NA_C! @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:C~_NA_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C~_NA_CM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:C~_NA_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:C~_NA_H~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:C~_NC_C= @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:C~_NC_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C~_NC_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_NE_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:C~_NM_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_NT_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_NZ_NZ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:C~_N~_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C~_N~_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C~_N~_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C~_N~_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C~_N~_CQ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCQ*_d*_i* - @angle:C~_N~_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_N~_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:C~_N~_DM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:C~_N~_H2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH2*_d*_i* - @angle:C~_N~_H~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:C~_N~_OH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:C~_N~_OS @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C~_N~_S~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:C~_N~_Zn @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aZn*_d*_i* - @angle:C~_N§_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C~_N§_CJ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCJ*_d*_i* - @angle:C~_N§_CM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:C~_N§_CO @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* - @angle:C~_N§_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_N§_H~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:C~_OH_HO @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:C~_OS_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C~_OS_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C~_OS_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C~_OS_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C~_OS_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_O~_DM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:C°_CM_CA @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C°_CM_CT @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C°_CM_F~ @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:C°_CM_HC @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:D3_D3_D3 @atom:*_b*_aD3*_d*_i* @atom:*_b*_aD3*_d*_i* @atom:*_b*_aD3*_d*_i* - @angle:D3_D3_DM @atom:*_b*_aD3*_d*_i* @atom:*_b*_aD3*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:D3_DM_D3 @atom:*_b*_aD3*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aD3*_d*_i* - @angle:DM_Br_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_C=_C= @atom:*_b*_aDM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:DM_C=_CM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:DM_C=_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:DM_CM_C= @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:DM_CM_CM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:DM_CM_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:DM_CZ_CA @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:DM_CZ_CZ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:DM_CZ_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:DM_Cl_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_D3_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aD3*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_DM_Br @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:DM_DM_Cl @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCl*_d*_i* - @angle:DM_DM_D3 @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aD3*_d*_i* - @angle:DM_DM_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_DM_F~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:DM_DM_I~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aI~*_d*_i* - @angle:DM_F~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aF~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_HA_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHA*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_HC_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_HC_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:DM_HO_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHO*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_HS_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHS*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_H~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aH~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_H~_NT @atom:*_b*_aDM*_d*_i* @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:DM_I~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_N3_CA @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:DM_N3_CR @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:DM_N3_CT @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:DM_NT_H~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:DM_N~_H~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:DM_OH_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_ON_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aON*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_OS_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_O~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aO~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_SH_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_S~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:F~_CF_F~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCF*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:F~_CM_F~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:F~_CM_HC @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:F~_CT_F~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:F~_C~_CT @atom:*_b*_aF~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:F~_C~_O~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:F~_Si_CT @atom:*_b*_aF~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:H2_N2_H2 @atom:*_b*_aH2*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH2*_d*_i* - @angle:H3_N2_H3 @atom:*_b*_aH3*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH3*_d*_i* - @angle:H3_N3_H3 @atom:*_b*_aH3*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aH3*_d*_i* - @angle:H3_N~_H3 @atom:*_b*_aH3*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH3*_d*_i* - @angle:H4_CW_NA @atom:*_b*_aH4*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:H5_CQ_NC @atom:*_b*_aH5*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:HA_CA_CW @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:HA_CA_DM @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:HA_CA_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HA_CA_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:HA_CK_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HA_CK_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:HA_CK_N§ @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:HA_CM_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HA_CQ_NC @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:HA_CR_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HA_CR_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:HA_CR_OA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOA*_d*_i* - @angle:HA_CS_CU @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCU*_d*_i* - @angle:HA_CU_CS @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCU*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:HA_CV_CW @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:HA_CV_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:HA_CW_C= @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:HA_CW_CA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:HA_CW_CV @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:HA_CW_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HA_CX_CX @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aCX*_d*_i* - @angle:HA_CX_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HC_C=_C! @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:HC_C=_CW @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:HC_CM_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:HC_CM_NA @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HC_CM_N§ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:HC_CO_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:HC_CO_N§ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:HC_CS_CB @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:HC_CS_CW @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:HC_CT_Br @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:HC_CT_C+ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* - @angle:HC_CT_C2 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:HC_CT_CQ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCQ*_d*_i* - @angle:HC_CT_CU @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCU*_d*_i* - @angle:HC_CT_CZ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:HC_CT_Cl @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* - @angle:HC_CT_F~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:HC_CT_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:HC_CT_I~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* - @angle:HC_CT_N2 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* - @angle:HC_CT_N3 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* - @angle:HC_CT_NA @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HC_CT_NC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:HC_CT_NE @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* - @angle:HC_CT_NM @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNM*_d*_i* - @angle:HC_CT_NO @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNO*_d*_i* - @angle:HC_CT_NT @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:HC_CT_NY @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNY*_d*_i* - @angle:HC_CT_NZ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:HC_CT_N~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:HC_CT_N§ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:HC_CT_OH @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:HC_CT_OS @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:HC_CT_P+ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP+*_d*_i* - @angle:HC_CT_P~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP~*_d*_i* - @angle:HC_CT_SH @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSH*_d*_i* - @angle:HC_CT_S~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:HC_CY_CA @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:HC_CY_CP @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCP*_d*_i* - @angle:HC_CY_CT @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:HC_CY_C^ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aC^*_d*_i* - @angle:HC_CY_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:HC_CY_NT @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:HC_CY_N^ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN^*_d*_i* - @angle:HC_CY_N~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:HC_CY_O^__1 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* - @angle:HC_CY_O^__2 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* - @angle:HC_CY_S~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:HC_CZ_CZ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:HC_C~_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:HC_C~_N~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:HC_C~_OH @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:HC_C~_OS @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:HO_OH_DM @atom:*_b*_aHO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:HO_OH_P~ @atom:*_b*_aHO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aP~*_d*_i* - @angle:HO_OH_Zn @atom:*_b*_aHO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aZn*_d*_i* - @angle:HS_SH_HS @atom:*_b*_aHS*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aHS*_d*_i* - @angle:HS_SH_LP @atom:*_b*_aHS*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aLP*_d*_i* - @angle:H~_N2_CR @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:H~_N2_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:H~_N3_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:H~_NE_CT @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:H~_NE_C~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:H~_NT_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:H~_NY_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNY*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:H~_N~_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:H~_N~_OH @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:H~_N~_SY @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aSY*_d*_i* - @angle:H~_Si_CA @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:H~_Si_CT @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:H~_Si_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:H~_Si_OH @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:H~_Si_OS @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:H~_Si_Si @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aSi*_d*_i* - @angle:I~_Si_CT @atom:*_b*_aI~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:LP_N=_C! @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:LP_N=_C= @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:LP_N=_CA @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:LP_N=_CM @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:LP_N=_N= @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aN=*_d*_i* - @angle:LP_NB_CP @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCP*_d*_i* - @angle:LP_NB_CR @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:LP_NB_CU @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCU*_d*_i* - @angle:LP_NB_CV @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:LP_NB_NH @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNH*_d*_i* - @angle:LP_NB_NS @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNS*_d*_i* - @angle:LP_NB_NX @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNX*_d*_i* - @angle:LP_NB_OA @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aOA*_d*_i* - @angle:LP_NB_SA @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aSA*_d*_i* - @angle:LP_NC_C! @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:LP_NC_C= @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:LP_NC_CA @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:LP_NC_CB @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:LP_NC_CM @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:LP_NC_CQ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* - @angle:LP_NC_CT @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:LP_NC_CZ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:LP_NC_C° @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC°*_d*_i* - @angle:LP_NC_H~ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:LP_NC_NC @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:LP_NC_OH @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:LP_NC_OS @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:LP_NC_S~ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:LP_NZ_CZ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:LP_OA_CB @atom:*_b*_aLP*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:LP_OA_CR @atom:*_b*_aLP*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:LP_OA_CW @atom:*_b*_aLP*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:LP_OA_NB @atom:*_b*_aLP*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:LP_SA_CB @atom:*_b*_aLP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:LP_SA_CP @atom:*_b*_aLP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* - @angle:LP_SA_CR @atom:*_b*_aLP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:LP_SA_NB @atom:*_b*_aLP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:LP_SH_LP @atom:*_b*_aLP*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aLP*_d*_i* - @angle:LP_S~_LP @atom:*_b*_aLP*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aLP*_d*_i* - @angle:LP_S~_S~ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:N2_CA_N2 @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* - @angle:N2_CA_NA @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:N2_CA_NC @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:N2_CQ_NC @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:N2_CQ_N~ @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:N2_CR_NA @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:N2_CZ_NZ @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:N=_C=_HC @atom:*_b*_aN=*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:N=_C~_HC @atom:*_b*_aN=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* - 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@angle:N~_CT_C2 @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:N~_CT_OS @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:N~_CY_C^ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aC^*_d*_i* - @angle:N~_C~_N~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:N~_C~_O~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:N~_C~_S= @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aS=*_d*_i* - @angle:N~_OH_HO @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:N~_OS_CB @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:N~_SY_CA @atom:*_b*_aN~*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:N~_SY_CT @atom:*_b*_aN~*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:N~_Zn_N~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aZn*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:N~_Zn_O~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aZn*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:N§_CB_NC @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:N§_CE_NB @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCE*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:N§_CH_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:N§_CK_H5 @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aH5*_d*_i* - @angle:N§_CK_NB @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:N§_CM_CT @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:N§_CM_H4 @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aH4*_d*_i* - @angle:N§_CM_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:N§_CO_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:N§_CT_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:N§_C~_NA @atom:*_b*_aN§*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:N§_C~_NC @atom:*_b*_aN§*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:N§_C~_O~ @atom:*_b*_aN§*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:O2_C~_O2 @atom:*_b*_aO2*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* - @angle:O2_P~_O2 @atom:*_b*_aO2*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aO2*_d*_i* - @angle:O2_P~_OH @atom:*_b*_aO2*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:O2_P~_OS @atom:*_b*_aO2*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:OA_CW_C= @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:OA_CW_CM @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:OA_CW_CS @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:OA_CW_HA @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:OA_CW_NT @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:OA_CW_OH @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:OA_CW_OS @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:OA_CW_SH @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aSH*_d*_i* - @angle:OA_CW_S~ @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:OH_CO_HC @atom:*_b*_aOH*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:OH_CP_CS @atom:*_b*_aOH*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:OH_CW_CS @atom:*_b*_aOH*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:OH_HO_DM @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:OH_P~_OH @atom:*_b*_aOH*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:OH_P~_OS @atom:*_b*_aOH*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:OH_SY_CA @atom:*_b*_aOH*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:OH_SY_CT @atom:*_b*_aOH*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:ON_NO_ON @atom:*_b*_aON*_d*_i* @atom:*_b*_aNO*_d*_i* @atom:*_b*_aON*_d*_i* - @angle:ON_N~_ON @atom:*_b*_aON*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aON*_d*_i* - @angle:OS_B~_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aB~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:OS_CB_CB @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:OS_CM_HC @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:OS_CO_CT @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:OS_CO_HC @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:OS_CO_OH @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:OS_CO_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:OS_CW_C= @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:OS_CW_CS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:OS_C~_CA @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:OS_C~_CT @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:OS_C~_N~ @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:OS_P~_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:OS_SY_F~ @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:OS_SY_OY @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOY*_d*_i* - @angle:OS_Si_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:OU_U~_OU @atom:*_b*_aOU*_d*_i* @atom:*_b*_aU~*_d*_i* @atom:*_b*_aOU*_d*_i* - @angle:OY_SY_CA @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:OY_SY_CT @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:OY_SY_F~ @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:OY_SY_NT @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:OY_SY_N~ @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:OY_SY_OH @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:OY_SY_OY__1 @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOY*_d*_i* - @angle:OY_SY_OY__2 @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOY*_d*_i* - @angle:OY_SZ_CT @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSZ*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:OY_SZ_DM @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSZ*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:O~_C~_Br @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:O~_C~_Cl @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCl*_d*_i* - @angle:O~_C~_HC @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:O~_C~_NE @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNE*_d*_i* - @angle:O~_C~_O2 @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* - @angle:O~_C~_OH @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:O~_C~_OS @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:O~_C~_O~ @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:O~_C°_O~ @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC°*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:O~_P~_OH @atom:*_b*_aO~*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:O~_P~_OS @atom:*_b*_aO~*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:P~_CA_CA @atom:*_b*_aP~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:P~_OS_P~ @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aP~*_d*_i* - @angle:S=_C~_HC @atom:*_b*_aS=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:SA_CP_C! @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:SA_CP_C= @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:SA_CP_CM @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:SA_CP_CS @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:SA_CP_CT @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:SA_CP_CV @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:SA_CP_CY @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCY*_d*_i* - @angle:SA_CP_HA @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:SA_CP_NT @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:SA_CP_OH @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:SA_CP_OS @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:SA_CP_SH @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSH*_d*_i* - @angle:SA_CP_S~ @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:SA_CR_HA @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:SA_CW_CT @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:SH_CW_CS @atom:*_b*_aSH*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:SH_HS_DM @atom:*_b*_aSH*_d*_i* @atom:*_b*_aHS*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:SY_CA_CA @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:SY_CT_F~ @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:SY_CT_HC @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:SY_NT_H~ @atom:*_b*_aSY*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:SY_N~_CT @atom:*_b*_aSY*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:SY_OH_HO @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:SZ_CT_HC @atom:*_b*_aSZ*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:Si_CT_HC @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:Si_OH_HO @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:Si_OS_Si @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSi*_d*_i* - @angle:S~_CA_CA @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:S~_CB_CB @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:S~_CM_CM @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:S~_CM_NA @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:S~_CM_N§ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:S~_CR_CT @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:S~_CR_NT @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:S~_CR_N~ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:S~_CW_CS @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:S~_CW_CV @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:S~_CW_HA @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:S~_CW_N~ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:S~_CZ_CZ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:YC_CY_CY @atom:*_b*_aYC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* - @angle:tipH_tipO_tipH @atom:*_b*_atipH*_d*_i* @atom:*_b*_atipO*_d*_i* @atom:*_b*_atipH*_d*_i* - @angle:spcH_spcO_spcH @atom:*_b*_aspcH*_d*_i* @atom:*_b*_aspcO*_d*_i* @atom:*_b*_aspcH*_d*_i* - @angle:opcH_opcO_opcH @atom:*_b*_aopcH*_d*_i* @atom:*_b*_aopcO*_d*_i* @atom:*_b*_aopcH*_d*_i* - } # (end of angles by type) - - - # ----------- Dihedral Interactions: ------------ - # https://docs.lammps.org/dihedral_opls.html - # Syntax: - # dihedral_coeff DihedralTypeName parameters... - - - write_once("In Settings") { - dihedral_coeff @dihedral:€€_€€_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide - dihedral_coeff @dihedral:€€_C£_CB_€€ 0.0 3.35 0.0 0.0 # - dihedral_coeff @dihedral:€€_C£_CW_€€ 0.0 13.05 0.0 0.0 # - dihedral_coeff @dihedral:€€_C€_Br_XB 0.000 0.000 0.000 0.0 # halogen bond - dihedral_coeff @dihedral:€€_C€_Cl_XC 0.000 0.000 0.000 0.0 # halogen bond - dihedral_coeff @dihedral:€€_C€_I~_XI 0.000 0.000 0.000 0.0 # halogen bond - dihedral_coeff @dihedral:€€_CA_CA_€€ 0.0 7.250 0.0 0.0 # in aromatic ring - dihedral_coeff @dihedral:€€_CA_CB_€€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:€€_CB_CB_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_CB_CN_€€ 0.0 6.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CB_CS_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_CK_NA_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CK_NB_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CK_NC_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CM_CM_€€ 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:€€_CM_CS_€€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:€€_CM_CU_€€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:€€_CM_CW_€€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:€€_CR_CS_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_CR_NA_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CR_NB_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CR_NC_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CS_CW_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_CS_C~_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_CW_CV_€€ 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:€€_CW_CW_€€ 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:€€_CW_NA_€€__1 0.0 2.80 0.0 0.0 # - dihedral_coeff @dihedral:€€_CW_NA_€€__2 0.0 3.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CW_NB_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CY_CY_€€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:€€_CY_C^_€€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:€€_CY_N^_€€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:€€_CY_S~_€€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:€€_CZ_CZ_€€ 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:€€_C|_C|_€€ 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:€€_C~_CB_€€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:€€_NA_CB_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_NA_CN_€€ 0.0 3.05 0.0 0.0 # - dihedral_coeff @dihedral:€€_NA_CR_€€ 0.0 4.65 0.0 0.0 # - dihedral_coeff @dihedral:€€_NA_CW_€€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:€€_NA_NB_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_NB_CB_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_NB_CR_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_NB_CU_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_NB_CV_€€ 0.0 4.80 0.0 0.0 # - dihedral_coeff @dihedral:€€_NB_NB_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_NC_CA_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_NC_CB_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_NC_CQ_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_NC_CR_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_N~_CB_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_N~_CQ_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_N~_CS_€€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:€€_N~_CU_€€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:€€_N~_CW_€€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:€€_Zn_N~_€€ 0.000 0.000 0.000 0.0 # JACS 113, 8262 (91) - dihedral_coeff @dihedral:€€_Zn_O~_€€ 0.000 0.000 0.000 0.0 # JACS 113, 8262 (91) - dihedral_coeff @dihedral:€€_CA_CZ_NZ 0.0 0.0 0.0 0.0 # nitriles - dihedral_coeff @dihedral:€€_CA_N2_H~ 0.0 2.133 0.0 0.0 # aniline-like - dihedral_coeff @dihedral:€€_CA_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles - dihedral_coeff @dihedral:€€_CA_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide - dihedral_coeff @dihedral:€€_CQ_N2_H~ 0.0 2.133 0.0 0.0 # aniline-like - dihedral_coeff @dihedral:€€_CT_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:€€_CT_CZ_NZ 0.0 0.0 0.0 0.0 # nitriles - dihedral_coeff @dihedral:€€_CT_C~_O~ 0.000 0.000 0.000 0.0 # peptides - dihedral_coeff @dihedral:€€_CT_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles - dihedral_coeff @dihedral:€€_CT_SY_N~ 0.0 0.0 0.0 0.0 # sulfonamide - dihedral_coeff @dihedral:€€_CT_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide - dihedral_coeff @dihedral:€€_C|_CZ_NZ 0.0 0.0 0.0 0.0 # nitriles - dihedral_coeff @dihedral:€€_N~_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide - dihedral_coeff @dihedral:€T_CT_C~_O2 0.000 0.820 0.000 0.0 # carboxylate ?=C,N - dihedral_coeff @dihedral:€T_CT_C~_O~ 0.000 0.820 0.000 0.0 # carboxylate ?=C,N - dihedral_coeff @dihedral:C£_CT_CT_C~ -1.697 -0.456 0.585 0.0 # - dihedral_coeff @dihedral:C€_CA_CB_C€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:C€_CA_CB_N€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:C€_CB_CB_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_CS_CW_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_CS_CW_H€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_CS_CW_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_CT_NA_C€ 0.000 0.000 0.000 0.0 # heterocycles - dihedral_coeff @dihedral:C€_CT_N§_C€ 0.000 0.000 0.000 0.0 # heterocycles - dihedral_coeff @dihedral:C€_CW_CV_C€ 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:C€_CW_CW_C€ 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:C€_NA_CB_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_NA_CB_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_NA_CW_C€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:C€_NA_CW_H€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:C€_NB_CB_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_NC_CA_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_NC_CB_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_NC_CB_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_NC_CQ_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_N^_CT_C€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:C€_N~_CQ_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:H€_CT_NA_C€ 0.000 0.000 0.000 0.0 # heterocycles - dihedral_coeff @dihedral:H€_CT_N§_C€ 0.000 0.000 0.000 0.0 # heterocycles - dihedral_coeff @dihedral:H€_CW_CW_C€ 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:N€_CA_CA_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:N€_CA_CB_C€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:N€_CA_CB_N€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:N€_CB_CB_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:N€_CB_CB_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:N€_CR_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:N€_CR_CW_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:N€_CR_NA_C€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:N€_CR_NB_C€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:N€_CW_CW_N€ 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:N€_C~_CB_C€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:N€_C~_CB_N€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:N€_NA_CW_C€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:N€_NA_CW_H€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:O€_CA_CA_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:O€_CA_CA_O€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:S€_CA_CA_S€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_CA_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol - dihedral_coeff @dihedral:C€_CW_CV_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:C€_CW_CW_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:C€_NA_CT_CT__1 1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:C€_NA_CT_CT__2 0.00 -0.576 0.0 0.0 # Ping added for .. - dihedral_coeff @dihedral:C€_NA_CT_OS__1 1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:C€_NA_CT_OS__2 0.00 -1.876 0.0 0.0 # Ping added for chi in nucleoside - dihedral_coeff @dihedral:C€_NC_CQ_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_N^_CT_HC 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:C€_N~_CQ_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_N§_CT_CT 1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:C€_N§_CT_OS 1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:H€_CW_CW_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:N€_CA_N2_H~ 0.000 3.80 0.0 0.0 # aniline-like - dihedral_coeff @dihedral:N€_CA_NT_H~ 0.000 3.80 0.0 0.0 # aniline-like - dihedral_coeff @dihedral:N€_CA_SH_HS 0.850 2.660 0.000 0.0 # 2-thiopyridine, JT-R 2014/04 AA/CM1A - dihedral_coeff @dihedral:N€_CR_SA_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:N€_CT_OS_CT -0.50 -1.50 1.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:N€_CW_CW_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:O€_CB_CS_NC 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:O€_CT_CA_CA 0.000 0.000 0.000 0.0 # benzyl alcohols & ethers - dihedral_coeff @dihedral:CT_CT_C£_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_C£_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CT_CT_C£_CB 0.000 0.000 0.000 0.0 # 3-ethylindole - dihedral_coeff @dihedral:CT_CT_C£_CW -0.714 0.000 0.000 0.0 # 3-ethylindole - dihedral_coeff @dihedral:HC_CT_C£_CB 0.000 0.000 0.000 0.0 # 3-methylindole - dihedral_coeff @dihedral:HC_CT_C£_CW 0.000 0.000 -0.480 0.0 # 3-methylindole - dihedral_coeff @dihedral:CA_CA_N~_€€ 0.0 2.100 0.0 0.0 # N-phenylamide - dihedral_coeff @dihedral:CT_CT_CK_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CT_CT_CQ_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CT_CT_CR_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CT_CT_CS_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CT_CT_CU_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CT_CT_CV_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CT_CT_CW_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CY_CY_N^_€€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:Cl_CT_CS_€€ 0.000 -0.400 0.000 0.0 # chloromethyl aromatic - dihedral_coeff @dihedral:Cl_CT_CW_€€ 0.000 -0.400 0.000 0.0 # chloromethyl aromatic - dihedral_coeff @dihedral:F~_CT_CS_€€ 0.000 0.450 0.000 0.0 # fluoromethyl aromatic - dihedral_coeff @dihedral:F~_CT_CW_€€ 0.000 0.450 0.000 0.0 # fluoromethyl aromatic - dihedral_coeff @dihedral:HA_CR_NA_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:HA_CR_NB_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:HA_CU_CW_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_CU_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HC_CT_CK_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CP_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CQ_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CR_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CS_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CU_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CV_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CW_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:H~_NA_CB_€€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:H~_NA_CR_€€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:H~_NA_CW_€€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:H~_N~_CQ_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:H~_N~_CT_€€ 0.000 0.000 0.000 0.0 # peptides - dihedral_coeff @dihedral:LP_NB_CR_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NB_CV_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NB_NA_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:N~_CY_CY_€€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:C~_CT_CT_C£ -0.506 0.975 0.000 0.0 # Chi-1' Trp OPLS-AA/M - dihedral_coeff @dihedral:HC_CT_CT_C£ 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:N~_CT_CT_C£ -0.588 1.020 0.665 0.0 # Chi-1 Trp OPLS-AA/M - dihedral_coeff @dihedral:C!_C!_CB_O€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C2_C2_C2_O€ -2.500 1.250 3.100 0.0 # UA etherol with scl14 = 2,2 - dihedral_coeff @dihedral:C2_CH_C2_O€ -2.500 1.250 3.100 0.0 # UA etherol with scl14 = 2,2 - dihedral_coeff @dihedral:C3_C2_C2_O€ -2.500 1.250 3.100 0.0 # UA etherol with scl14 = 2,2 - dihedral_coeff @dihedral:C=_CM_CT_O€ 0.500 0.0 0.0 0.0 # allyl alcohols, ethers - dihedral_coeff @dihedral:CA_C!_CM_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CU_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CU_N€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CV_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CW_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_CA_CA_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_O€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_S€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CO_O€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CA_CA_CT_N€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CA_CA_CT_O€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CM_C=_CT_O€ 0.500 0.0 0.0 0.0 # allyl alcohols, ethers - dihedral_coeff @dihedral:CM_CM_CT_O€ 0.500 0.0 0.0 0.0 # allyl alcohols, ethers - dihedral_coeff @dihedral:CS_CS_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CT_C=_C~_O€ 0.900 0.230 -0.505 0.0 # 2-Me-1,3-butadiene-like - dihedral_coeff @dihedral:CT_CA_CA_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CT_CA_CA_O€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CT_CA_CA_S€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CT_CM_CT_O€ 1.3 -0.50 0.0 0.0 # alcohols, ethers AA - dihedral_coeff @dihedral:CT_CM_C~_O€ 0.900 0.230 -0.505 0.0 # 2-Me-1,3-butadiene-like - dihedral_coeff @dihedral:CT_CT_CC_N€ 2.366 -0.262 0.505 0.0 # " - dihedral_coeff @dihedral:CT_CT_CO_O€ 1.3 -0.50 0.0 0.0 # alcohols, ethers OPLS/2020 - dihedral_coeff @dihedral:CT_CT_CT_O€__1 1.3 -0.50 0.0 0.0 # alcohols, ethers OPLS/2020 - dihedral_coeff @dihedral:CT_CT_CT_O€__2 -1.336 0.0 0.0 0.0 # hexopyranoses - dihedral_coeff @dihedral:CT_C~_NC_O€ 0.0 14.0 0.0 0.0 # oxime - dihedral_coeff @dihedral:CT_OS_CT_O€ -0.521 -2.018 1.996 0.0 # acetals AA (Sugars:see 150-155) - dihedral_coeff @dihedral:CW_CV_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CW_CV_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CZ_CM_CM_C€ 0.0 14.0 0.0 0.0 # enyne - dihedral_coeff @dihedral:C~_CT_CT_S€ -3.323 0.529 0.000 0.0 # Chi-1 for Cys OPLS-AA/M - dihedral_coeff @dihedral:HA_C=_C=_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_O€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_S€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CM_C!_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CS_CW_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CS_CW_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_CV_C€ 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:HC_CM_CT_O€ 0.0 0.0 0.300 0.0 # alcohols, ethers AA - dihedral_coeff @dihedral:HC_CT_CC_N€ 0.000 0.000 0.419 0.0 # HID, HIE, HIP, 5-ethylimidazole - dihedral_coeff @dihedral:HC_CT_OS_C€ 0.0 0.0 0.76 0.0 # ethers AA - dihedral_coeff @dihedral:HC_CY_N^_C€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:HC_C~_NC_O€ 0.0 14.0 0.0 0.0 # oxime - dihedral_coeff @dihedral:NA_CS_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NA_CS_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NB_CV_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NB_CV_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NC_C!_CU_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NC_C!_CU_N€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NC_CA_CB_O€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NC_CS_CS_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:N~_CT_CT_S€ 2.055 0.529 0.544 0.0 # Chi-1 for Cys OPLS-AA/M - dihedral_coeff @dihedral:O2_P~_OS_C€ 0.0 0.0 0.562 0.0 # MeOPO3 (2-) mll - dihedral_coeff @dihedral:OS_CS_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:OS_CS_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:O~_C~_CB_C€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:O~_C~_CB_N€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:O~_C~_CR_N€ 0.000 0.000 0.000 0.0 # heterocycles - dihedral_coeff @dihedral:O~_C~_CR_O€ 0.000 0.000 0.000 0.0 # heterocycles - dihedral_coeff @dihedral:C!_C!_CA_NC 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C!_C!_CM_C~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C!_C!_NC_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C!_C!_N~_C~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C!_CA_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C!_CA_CA_NC 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C2_C2_C2_Br -2.000 0.500 3.250 0.0 # UA bromoalkane " " " - dihedral_coeff @dihedral:C2_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:C2_C2_C2_F~ -2.000 0.700 3.000 0.0 # UA fluoroalkane " " " - dihedral_coeff @dihedral:C2_C2_OH_HO 0.300 0.000 1.300 0.0 # Alcohols with scl14 = 2,2 - dihedral_coeff @dihedral:C2_CH_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:C2_CH_OH_HO 0.300 0.000 0.500 0.0 # Alcohols with scl14 = 2,2 - dihedral_coeff @dihedral:C2_CT_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:C2_CT_OH_HO 0.0 0.0 0.200 0.0 # Alcohols with scl14 = 2,2 - dihedral_coeff @dihedral:C3_C2_C2_Br -2.000 0.500 3.250 0.0 # UA bromoalkane " " " - dihedral_coeff @dihedral:C3_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:C3_C2_C2_C3 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:C3_C2_C2_F~ -2.000 0.700 3.000 0.0 # UA fluoroalkane " " " - dihedral_coeff @dihedral:C3_C2_OH_HO 0.300 0.000 1.300 0.0 # Alcohols with scl14 = 2,2 - dihedral_coeff @dihedral:C3_C2_OS_C2 -7.4 3.0 1.8 0.0 # UA ether with scl14 = 2,2 - dihedral_coeff @dihedral:C3_C2_OS_C3 -8.4 3.0 1.8 0.0 # UA ether with scl14 = 2,2 - dihedral_coeff @dihedral:C3_CH_OH_HO 0.300 0.000 0.500 0.0 # Alcohols with scl14 = 2,2 - dihedral_coeff @dihedral:C3_CT_OH_HO 0.0 0.0 0.200 0.0 # Alcohols with scl14 = 2,2 - dihedral_coeff @dihedral:C=_C!_C!_NC 0.0 2.01 0.0 0.0 # biaryl_22 - dihedral_coeff @dihedral:C=_C!_CP_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C=_C!_CP_S~ 0.0 1.33 0.0 0.0 # biaryl_26 - dihedral_coeff @dihedral:C=_C!_CR_NA 0.0 2.0 0.0 0.0 # biaryl_29 - dihedral_coeff @dihedral:C=_C!_CR_NB 0.0 1.59 0.0 0.0 # biaryl_29 - dihedral_coeff @dihedral:C=_C!_CS_CP 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C=_C!_CS_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C=_C!_CS_CW 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C=_C!_CW_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C=_C!_CW_NA 0.0 2.0 0.0 0.0 # biaryl_27 - dihedral_coeff @dihedral:C=_C!_CW_NS 0.0 3.01 0.0 0.22 # biaryl_28 keep V4 - dihedral_coeff @dihedral:C=_C!_CW_OS 0.0 1.73 0.0 0.0 # biaryl_25 - dihedral_coeff @dihedral:C=_C!_NX_CW 0.0 1.47 0.0 -0.07 # biaryl_30 - dihedral_coeff @dihedral:C=_C=_CT_CT 0.346 0.405 -0.904 0.0 # alkenes - guess - dihedral_coeff @dihedral:C=_CA_CA_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C=_CA_CA_CT 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C=_CA_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C=_CM_CT_CT 0.346 0.405 -0.904 0.0 # alkenes - dihedral_coeff @dihedral:C=_CM_OS_CT -3.5 3.0 0.0 0.0 # vinyl ether - dihedral_coeff @dihedral:C=_CT_OH_HO -0.9 0.0 0.0 0.0 # allyl alcohols - dihedral_coeff @dihedral:C=_C|_C|_C= 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:C=_N=_C~_CT 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C=_N=_C~_HC 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_C!_C!_CA 0.0 1.65 0.0 -0.05 # biaryl_1 CCSD-compromise (sue, m - dihedral_coeff @dihedral:CA_C!_C!_NA 0.0 1.6 0.0 -0.18 # biaryl_21 keep V4 - dihedral_coeff @dihedral:CA_C!_C!_NC 0.0 2.01 0.0 0.0 # biaryl_3 - dihedral_coeff @dihedral:CA_C!_CA_NC 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_C!_CP_CS 0.0 1.49 0.0 0.0 # biaryl_5 - dihedral_coeff @dihedral:CA_C!_CP_S~ 0.0 1.33 0.0 0.0 # biaryl_7 - dihedral_coeff @dihedral:CA_C!_CR_NA 0.0 2.0 0.0 0.0 # biaryl_9 - dihedral_coeff @dihedral:CA_C!_CR_NB 0.0 1.59 0.0 0.0 # biaryl_10 - dihedral_coeff @dihedral:CA_C!_CR_OA 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CR_SA 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CS_CP 0.0 1.49 0.0 0.0 # biaryl_5 - dihedral_coeff @dihedral:CA_C!_CS_CS 0.0 1.49 0.0 0.0 # biaryl_3,4 - dihedral_coeff @dihedral:CA_C!_CS_CW 0.0 1.49 0.0 0.0 # biaryl_4 - dihedral_coeff @dihedral:CA_C!_CU_NB 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CV_NB__1 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CV_NB__2 0.0 1.59 0.0 0.0 # 4-phenyltriazole - dihedral_coeff @dihedral:CA_C!_CW_CS 0.0 1.49 0.0 0.0 # biaryl_5 - dihedral_coeff @dihedral:CA_C!_CW_NA__1 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CW_NA__2 0.0 2.0 0.0 0.0 # biaryl_7 - dihedral_coeff @dihedral:CA_C!_CW_NS 0.0 3.01 0.0 0.22 # biaryl_8 keep V4 - dihedral_coeff @dihedral:CA_C!_CW_OS 0.0 1.73 0.0 0.0 # biaryl_6 - dihedral_coeff @dihedral:CA_C!_CW_SA 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_C~_CA 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_NA_CW 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_NA_NB 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_NC_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_C!_NX_CW 0.0 1.47 0.0 -0.07 # biaryl_10 - dihedral_coeff @dihedral:CA_C!_NX_NB 0.0 1.76 0.0 0.0 # biaryl_11 - dihedral_coeff @dihedral:CA_C!_N~_CM 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_N~_C~__1 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_N~_C~__2 0.0 1.76 0.0 0.23 # biaryl_62 - dihedral_coeff @dihedral:CA_C=_CM_CT 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CA_C=_CM_HC 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CA_CA_Br_XB 0.000 0.000 0.000 0.0 # halogen bond - dihedral_coeff @dihedral:CA_CA_C!_C! 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_C!_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_C!_NC 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_C=_HC 0.0 0.0 0.0 0.0 # styrene - generic - JT-R remove V3 - - dihedral_coeff @dihedral:CA_CA_CA_Br 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_C! 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_CM 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_CY 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_Cl 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_F~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_I~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CB_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CB_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CM_HC 0.0 0.0 0.0 0.0 # styrene - generic - JT-R remove V3 - - dihedral_coeff @dihedral:CA_CA_CT_Br 0.0 0.0 0.400 0.0 # alkyl bromide - dihedral_coeff @dihedral:CA_CA_CT_N~ 0.0 1.1 2.59 0.47 # VHL_compounds - dihedral_coeff @dihedral:CA_CA_CT_P~ 0.0 0.0 0.00 0.0 # phosphonates - dihedral_coeff @dihedral:CA_CA_Cl_XC 0.000 0.000 0.000 0.0 # halogen bond - dihedral_coeff @dihedral:CA_CA_C|_HC 0.0 0.0 -0.372 0.0 # triene - generic - dihedral_coeff @dihedral:CA_CA_C~_CT 0.0 0.2 0.0 0.0 # aryl ketone - dihedral_coeff @dihedral:CA_CA_C~_HC 0.0 0.2 0.0 0.0 # aryl aldehyde - dihedral_coeff @dihedral:CA_CA_C~_N~ 0.000 1.100 0.0 0.0 # aryl amides - dihedral_coeff @dihedral:CA_CA_C~_OH 0.0 2.100 0.0 0.0 # aryl acid, ester - dihedral_coeff @dihedral:CA_CA_C~_OS 0.0 2.100 0.0 0.0 # aryl acid, ester - dihedral_coeff @dihedral:CA_CA_C~_O~ 0.0 2.100 0.0 0.0 # aryl carbonyl - dihedral_coeff @dihedral:CA_CA_I~_XI 0.000 0.000 0.000 0.0 # halogen bond - dihedral_coeff @dihedral:CA_CA_N2_H~ 0.0 2.133 0.0 0.0 # aniline JT-R 2014/04 fit AA to MP2/au - dihedral_coeff @dihedral:CA_CA_NO_ON 0.0 1.15 0.0 0.0 # nitrobenzene - dihedral_coeff @dihedral:CA_CA_NT_CQ 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:CA_CA_NT_CR 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:CA_CA_NT_CT 0.0 3.880 0.0 0.15 # substituted-aniline JT-R 2014/04 AA/C - dihedral_coeff @dihedral:CA_CA_NT_CW 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:CA_CA_NT_H~ 0.0 2.133 0.0 0.0 # aniline JT-R 2014/04 fit AA to MP2/au - dihedral_coeff @dihedral:CA_CA_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles - dihedral_coeff @dihedral:CA_CA_N~_CQ 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:CA_CA_N~_CR 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:CA_CA_N~_CT 0.0 2.100 0.0 0.0 # N-phenylamide - dihedral_coeff @dihedral:CA_CA_N~_CW 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:CA_CA_N~_C~ 0.0 2.100 0.0 0.0 # N-phenylamide - dihedral_coeff @dihedral:CA_CA_N~_H~ 0.0 2.100 0.0 0.0 # N-phenylamide - dihedral_coeff @dihedral:CA_CA_OS_C~ 0.0 2.500 0.0 0.0 # phenyl acetate - dihedral_coeff @dihedral:CA_CA_OS_P~ 0.0 2.990 0.00 0.0 # PhOPO3 (2-) mll - dihedral_coeff @dihedral:CA_CA_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol JT-R 2014/04 AA/CM1A f - dihedral_coeff @dihedral:CA_CA_SY_CT 0.0 -0.9 0.0 0.0 # sulfone 10/00 B3LYP PhSO2Me - dihedral_coeff @dihedral:CA_CA_SY_N~ 1.656 -0.768 -0.117 0.0 # sulfonamide - dihedral_coeff @dihedral:CA_CA_Si_H~ 0.000 0.000 0.260 0.0 # silane - dihedral_coeff @dihedral:CA_CB_CA_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CB_CB_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CA_CT_CT_C~ -1.697 -0.456 0.585 0.0 # aldehyde & ketone & acyl halide - dihedral_coeff @dihedral:CA_CT_CT_N3 1.000 0.0 0.0 0.0 # phenethylammonium - JACS 119,12292(97 - dihedral_coeff @dihedral:CA_CT_CT_NT -0.800 0.0 0.0 0.0 # phenethylamines - fit " - dihedral_coeff @dihedral:CA_CT_C~_O~ 0.000 0.546 0.000 0.0 # RCOOH acid - dihedral_coeff @dihedral:CA_CT_OH_HO 0.75 0.0 0.0 0.0 # benzyl alcohols OPLS/2020 - dihedral_coeff @dihedral:CA_CT_P~_O2 0.0 0.0 0.00 0.0 # phosphonates - dihedral_coeff @dihedral:CA_CT_P~_OS 2.25 0.0 0.00 0.0 # phosphonates - dihedral_coeff @dihedral:CA_CY_CY_CM 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:CA_CY_CY_CT 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:CA_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:CA_C|_C|_C= 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:CA_C|_C|_CA 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:CA_C|_C|_CT 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:CA_C|_C|_HC 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:CA_C~_N~_CA 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CA_C~_N~_CS 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CA_C~_N~_CW 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CA_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides - dihedral_coeff @dihedral:CA_C~_OH_HO 4.000 5.000 0.00 0.0 # benzoic acids - dihedral_coeff @dihedral:CA_C~_OS_CT 4.000 5.000 0.00 0.0 # benzoic esters - dihedral_coeff @dihedral:CA_NC_CA_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_NC_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_NC_NC_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_NC_NC_CT 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_NM_CT_HC 0.000 0.000 0.000 0.0 # " - dihedral_coeff @dihedral:CA_N~_CT_HC 0.000 0.000 0.000 0.0 # " - dihedral_coeff @dihedral:CA_OS_CA_CA 3.25 2.16 1.28 0.36 # biaryl_ether_1 - dihedral_coeff @dihedral:CA_SY_CM_CM 0.500 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:CA_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:CA_SY_OH_HO 2.0 0.0 0.0 0.0 # sulfonic acid 7/08 B3LYP - dihedral_coeff @dihedral:CB_CA_CB_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CB_CA_N2_H~ 0.0 2.133 0.0 0.0 # aniline-like - dihedral_coeff @dihedral:CB_CB_CB_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CB_CB_CB_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CB_SY_CM_CM 0.500 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:CB_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:CF_CF_CF_CF 6.622 0.948 -1.388 -2.118 # perfluoroalkane JPC 105, 4118 (2001) - dihedral_coeff @dihedral:CF_CF_CF_F~ 0.300 0.0 0.400 0.0 # perfluoroalkane JPC 105, 4118 (2001) - dihedral_coeff @dihedral:CH_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:CH_C2_C2_CH -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:CH_C2_OH_HO 0.300 0.000 1.300 0.0 # Alcohols with scl14 = 2,2 - dihedral_coeff @dihedral:CK_NA_CT_CT__1 2.756 -0.872 -3.680 0.0 # Ping added,nucleoside - dihedral_coeff @dihedral:CK_NA_CT_CT__2 -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CK_NA_CT_OS -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CK_N§_CT_CT -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CK_N§_CT_OS__1 3.132 -1.491 2.744 0.0 # Ping added,nucleoside - dihedral_coeff @dihedral:CK_N§_CT_OS__2 -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CM_C=_C=_CM 1.423 4.055 0.858 0.0 # diene C=C-C=C - dihedral_coeff @dihedral:CM_C=_C=_CT 0.0 0.0 -0.372 0.0 # diene - generic - dihedral_coeff @dihedral:CM_C=_C=_HC 0.0 0.0 -0.372 0.0 # diene - generic - dihedral_coeff @dihedral:CM_C=_CA_CA 0.0 3.431 0.0 0.0 # styrene JT-R 2014/04 to MP2/aug-ccpVT - dihedral_coeff @dihedral:CM_C=_CA_NC 0.797 4.193 -0.564 -0.282 # vinylpyridine - JT-R 2014/04 fit AA t - dihedral_coeff @dihedral:CM_C=_C|_CT 0.0 0.0 -0.372 0.0 # triene - generic - dihedral_coeff @dihedral:CM_C=_C|_HC 0.0 0.0 -0.372 0.0 # triene - generic - dihedral_coeff @dihedral:CM_C=_C~_OH 3.2 -3.0 0.0 0.0 # acrylic acid - dihedral_coeff @dihedral:CM_C=_C~_O~ 2.5 6.0 0.0 0.0 # acrolein - dihedral_coeff @dihedral:CM_CA_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CM_CM_CA_CA 0.0 3.431 0.0 0.0 # styrene JT-R 2014/04 fit to MP2/aug-c - dihedral_coeff @dihedral:CM_CM_CA_NC 0.797 4.193 -0.564 -0.282 # vinylpyridine - JT-R 2014/04 fit AA t - dihedral_coeff @dihedral:CM_CM_CP_SA -2.0 4.2 -0.35 0.0 # 2-vinyl thiophenes JT-R 2014/04 fit A - dihedral_coeff @dihedral:CM_CM_CT_CT 0.346 0.405 -0.904 0.0 # alkenes - dihedral_coeff @dihedral:CM_CM_CT_F~ 0.500 0.0 0.0 0.0 # allyl CF3 - dihedral_coeff @dihedral:CM_CM_CW_CS 0.0 3.431 0.0 0.0 # vinyl pyrrole JT-R 2014/04 - dihedral_coeff @dihedral:CM_CM_CW_NA -0.70 3.60 0.0 0.0 # JT-R 2014/04 fit AA/CM1A to MP2/aug- - dihedral_coeff @dihedral:CM_CM_CW_OA 0.0 3.2 -1.3 0.0 # 2-vinylfuran JT-R 2014/04 fit AA/CM1A - dihedral_coeff @dihedral:CM_CM_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:CM_CM_C~_NM 2.000 0.000 0.0 0.0 # tertiary amide - dihedral_coeff @dihedral:CM_CM_C~_N~ 2.000 0.000 0.0 0.0 # vinyl amides - dihedral_coeff @dihedral:CM_CM_C~_OH 3.2 -3.0 0.0 0.0 # acrylic acid-like - dihedral_coeff @dihedral:CM_CM_C~_O~ 2.5 6.0 0.0 0.0 # acrolein-like - dihedral_coeff @dihedral:CM_CM_OS_CA -3.5 5.0 0.0 0.0 # phenyl vinyl ether wlj 1/19 - dihedral_coeff @dihedral:CM_CM_OS_CT -3.5 3.0 0.0 0.0 # vinyl ether - dihedral_coeff @dihedral:CM_CT_OH_HO -0.9 0.0 0.0 0.0 # allyl alcohols - dihedral_coeff @dihedral:CM_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:CM_CZ_CZ_HC 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:CM_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides - dihedral_coeff @dihedral:CP_CS_CS_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:CQ_N~_CT_CA 0.000 0.000 0.000 0.0 # - dihedral_coeff @dihedral:CQ_N~_CT_CT 0.000 0.000 0.000 0.0 # - dihedral_coeff @dihedral:CR_NA_CT_CT -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CR_NA_CT_C~ 3.42 0.2 -2.51 0.0 # VHL_5 - dihedral_coeff @dihedral:CR_NA_CT_OS -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CR_NB_CU_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CR_NB_CV_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CR_NB_CV_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CR_N§_CT_CT -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CR_N§_CT_OS -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CR_SA_CW_CV 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CS_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:CS_CP_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol - dihedral_coeff @dihedral:CS_CS_C!_NA 2.75 1.21 1.09 0.0 # biaryl_23,24 - dihedral_coeff @dihedral:CS_CS_C~_N~ 0.000 1.100 0.0 0.0 # aryl amides 6/8/06 - dihedral_coeff @dihedral:CS_CS_C~_O~ 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 - dihedral_coeff @dihedral:CS_CS_C~_S= 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 - dihedral_coeff @dihedral:CS_CW_C!_NA 2.75 1.21 1.09 0.0 # biaryl_25-27 - dihedral_coeff @dihedral:CS_CW_CT_CT 0.000 0.000 0.000 0.0 # aromatics JT-R 2014/04 added to pre - dihedral_coeff @dihedral:CS_CW_CT_C~ 0.08 -0.16 -0.33 0.43 # VHL_2 - dihedral_coeff @dihedral:CS_CW_C~_CW 0.000 1.500 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:CS_CW_C~_O~ 0.750 1.500 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:CS_CW_NS_CW 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:CS_CW_NT_CT 0.0 3.880 0.0 0.15 # substituted-aniline JT-R 2014/04 copy - dihedral_coeff @dihedral:CS_CW_NT_H~ 0.0 2.133 0.0 0.0 # aniline-like 2014/04 JT-R copy for 2- - dihedral_coeff @dihedral:CS_CW_OA_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CS_CW_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol - dihedral_coeff @dihedral:CS_C~_N~_CA 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CS_C~_N~_CS 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CS_C~_N~_CW 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CS_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides 6/8/06 - dihedral_coeff @dihedral:CT_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:CT_C=_C=_CM 0.900 0.230 -0.505 0.0 # 2-Me-1,3-butadiene - dihedral_coeff @dihedral:CT_C=_C=_CT 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:CT_C=_C=_HC 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:CT_C=_C|_CT 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:CT_CA_CA_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CT_CA_CA_CT 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CT_CM_C=_C= 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CT_CM_C=_CT 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CT_CM_C=_HC 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CT_CM_CA_CA 0.205 -0.531 0.000 0.0 # 1-methylstyrene - dihedral_coeff @dihedral:CT_CM_CM_CT 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CT_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CT_CM_CM_OH 0.0 14.0 0.0 0.0 # vinyl alcohol - dihedral_coeff @dihedral:CT_CM_CM_OS 0.0 14.0 0.0 0.0 # vinyl ether - dihedral_coeff @dihedral:CT_CM_CT_CT 2.817 -0.169 0.543 0.0 # alkenes - dihedral_coeff @dihedral:CT_CM_C°_CM 0.0 0.0 0.0 0.0 # allenes - dihedral_coeff @dihedral:CT_CP_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:CT_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:CT_CT_C+_CT 0.0 -1.0 0.00 0.0 # carbocation - dihedral_coeff @dihedral:CT_CT_C+_HC 0.0 -1.0 0.00 0.0 # carbocation - dihedral_coeff @dihedral:CT_CT_CA_CA 0.000 0.150 0.000 0.0 # ethyl benzene - dihedral_coeff @dihedral:CT_CT_CA_NC 0.0 0.0 0.418 0.183 # 2-ethylpyridine JT-R 2014/04 fit AA t - dihedral_coeff @dihedral:CT_CT_CQ_NC 0.0 0.5 -0.5 0.0 # diazine - dihedral_coeff @dihedral:CT_CT_CT_Br 0.0 0.0 0.400 0.0 # alkyl bromide - dihedral_coeff @dihedral:CT_CT_CT_CA 0.000 0.000 0.000 0.0 # alkyl benzenes - dihedral_coeff @dihedral:CT_CT_CT_CO 0.850 -0.200 0.200 0.0 # hydrocarbon OPLS/2020 - dihedral_coeff @dihedral:CT_CT_CT_CT__1 0.850 -0.200 0.200 0.0 # hydrocarbon OPLS/2020 - dihedral_coeff @dihedral:CT_CT_CT_CT__2 1.100 -0.200 0.200 0.0 # butane only OPLS/2020 - dihedral_coeff @dihedral:CT_CT_CT_CZ 0.000 -0.650 0.0 0.0 # alkyne, nitrile - dihedral_coeff @dihedral:CT_CT_CT_Cl 0.0 0.0 0.400 0.0 # alkyl chloride - dihedral_coeff @dihedral:CT_CT_CT_C~__1 -3.185 -0.825 0.493 0.0 # carboxylate ion - dihedral_coeff @dihedral:CT_CT_CT_C~__2 -1.697 -0.456 0.585 0.0 # aldehyde & ketone & acyl halide - dihedral_coeff @dihedral:CT_CT_CT_C~__3 -1.267 0.479 -0.486 0.0 # Chi-2 Gln OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_CT_C~__4 -0.885 1.025 -1.293 0.0 # Chi-2 Glu OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_CT_F~ 0.300 -0.4 0.400 0.0 # alkyl fluoride - dihedral_coeff @dihedral:CT_CT_CT_I~ 0.0 0.0 0.400 0.0 # alkyl iodide - dihedral_coeff @dihedral:CT_CT_CT_N3 2.732 -0.229 0.485 0.0 # ammonium ion all-atom - dihedral_coeff @dihedral:CT_CT_CT_NT 2.392 -0.674 0.550 0.0 # amine all-atom - dihedral_coeff @dihedral:CT_CT_CT_OH__1 2.0 -0.20 0.0 0.0 # alcohols OPLS/2020 - dihedral_coeff @dihedral:CT_CT_CT_OH__2 -1.552 0.0 0.000 0.0 # polyols AA - dihedral_coeff @dihedral:CT_CT_CT_OS 1.3 -0.50 0.0 0.0 # ethers OPLS/2020 - dihedral_coeff @dihedral:CT_CT_CT_SH 1.262 -0.198 0.465 0.0 # thiol all-atom (mod 11/99) - dihedral_coeff @dihedral:CT_CT_CT_SY 1.262 -0.198 0.465 0.0 # (mod 11/99) - dihedral_coeff @dihedral:CT_CT_CT_Si 0.400 0.000 0.200 0.0 # silane 1-silabutane - dihedral_coeff @dihedral:CT_CT_CT_S~ -1.565 -0.009 -0.450 0.0 # sulfide all-atom, Met OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_CW_NA 1.244 0.000 0.167 0.0 # 2-alkyl pyrrole - JT-R 2014/04 AA/CM1 - dihedral_coeff @dihedral:CT_CT_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:CT_CT_C~_Br 0.0 0.0 0.0 0.0 # acyl halide - dihedral_coeff @dihedral:CT_CT_C~_CT 1.454 -0.144 -0.775 0.0 # ketone - dihedral_coeff @dihedral:CT_CT_C~_Cl 0.0 0.0 0.0 0.0 # acyl halide - dihedral_coeff @dihedral:CT_CT_C~_F~ 0.0 0.0 0.0 0.0 # acyl halide - dihedral_coeff @dihedral:CT_CT_C~_HC 0.0 0.0 0.0 0.0 # aldehyde - dihedral_coeff @dihedral:CT_CT_C~_N~__1 1.779 0.419 -0.110 0.0 # Psi' peptides AA/M - dihedral_coeff @dihedral:CT_CT_C~_N~__2 2.844 -0.361 -0.325 0.0 # propanamide OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_C~_N~__3 3.260 0.440 0.600 0.0 # lastl (psi) torsion for beta-3-peptid - dihedral_coeff @dihedral:CT_CT_C~_N~__4 5.029 0.719 2.240 0.0 # Psi' Pro OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_C~_N~__5 1.494 -0.511 0.125 0.0 # Chi-2 Asn OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_C~_O2 0.000 1.000 1.350 0.0 # Chi-2 Asp OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_C~_OH__1 1.000 0.546 0.450 0.0 # RCOOH acid - dihedral_coeff @dihedral:CT_CT_C~_OH__2 0.0 1.412 0.00 0.0 # dicarboxylic acid - dihedral_coeff @dihedral:CT_CT_C~_OS 0.000 0.000 -0.5530 0.0 # esters - dihedral_coeff @dihedral:CT_CT_C~_O~__1 0.000 0.000 0.000 0.0 # peptides - dihedral_coeff @dihedral:CT_CT_C~_O~__2 0.406 1.304 0.139 0.0 # propanamide OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_C~_O~__3 0.000 0.546 0.000 0.0 # RCOOH acid - dihedral_coeff @dihedral:CT_CT_C~_O~__4 -0.750 -0.550 -0.250 0.0 # dicarboxylic acid - dihedral_coeff @dihedral:CT_CT_C~_O~__5 -0.277 1.228 -0.694 0.0 # aldehyde & ketone & acyl halide - dihedral_coeff @dihedral:CT_CT_C~_O~__6 -1.000 -1.900 -0.900 0.0 # 1,2-diacid monoanion - dihedral_coeff @dihedral:CT_CT_C~_O~__7 1.656 1.304 0.439 0.0 # Chi-2' Asn OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_N2_CA 1.829 0.243 -0.498 0.0 # ethylguanidinium ion - dihedral_coeff @dihedral:CT_CT_N2_H3 -0.190 -0.417 0.418 0.0 # guanidinium - dihedral_coeff @dihedral:CT_CT_N2_H~ -0.190 -0.417 0.418 0.0 # guanidinium - dihedral_coeff @dihedral:CT_CT_N3_CT 1.4379 -0.1238 0.2639 0.0 # 2ary ammonium - dihedral_coeff @dihedral:CT_CT_N3_H~ 0.000 0.000 0.347 0.0 # ammonium ion all-atom - dihedral_coeff @dihedral:CT_CT_NC_NZ 0.0 0.0 0.0 0.0 # azides - dihedral_coeff @dihedral:CT_CT_NM_CT 2.859 2.058 -11.266 0.0 # - dihedral_coeff @dihedral:CT_CT_NO_ON 0.0 0.40 0.0 0.0 # nitroethane - dihedral_coeff @dihedral:CT_CT_NT_H~__1 -0.190 -0.417 0.418 0.0 # amine all-atom See 197. - dihedral_coeff @dihedral:CT_CT_NT_H~__2 0.000 4.000 0.000 0.0 # azetidine - 4 membered cyclic amines - dihedral_coeff @dihedral:CT_CT_NT_H~__3 0.200 -0.417 0.418 0.0 # pyrrolidine 5 membered cyclic amines - dihedral_coeff @dihedral:CT_CT_NT_H~__4 0.819 -0.417 0.418 0.0 # cyclic amines - dihedral_coeff @dihedral:CT_CT_NT_H~__5 1.522 -0.417 0.418 0.0 # cyclic 1,4-diamines - dihedral_coeff @dihedral:CT_CT_N~_CT 2.859 2.058 -11.266 0.0 # " chi4 CG-CD-N-CA - dihedral_coeff @dihedral:CT_CT_N~_SY 2.929 -2.533 0.497 0.0 # sulfonamide - dihedral_coeff @dihedral:CT_CT_OH_HO__1 -0.5 0.2 0.3 0.0 # alcohols OPLS/2020 - dihedral_coeff @dihedral:CT_CT_OH_HO__2 2.674 -2.883 1.026 0.0 # hexopyranoses - dihedral_coeff @dihedral:CT_CT_OS_C~ -1.220 -0.126 0.4220 0.0 # esters - dihedral_coeff @dihedral:CT_CT_OS_P~ -1.42 -0.62 0.1 0.0 # methyl ethyl phosphate - dihedral_coeff @dihedral:CT_CT_P+_CT 1.000 -0.500 0.500 0.0 # " - dihedral_coeff @dihedral:CT_CT_SH_HS -0.759 -0.282 0.680 0.0 # thiol all-atom (mod 11/99) - dihedral_coeff @dihedral:CT_CT_SY_CT 0.0 0.0 0.0 0.0 # sulfone - dihedral_coeff @dihedral:CT_CT_SY_OY 0.0 0.0 0.0 0.0 # sulfone - dihedral_coeff @dihedral:CT_CT_Si_CT 0.800 0.000 0.200 0.0 # silane 2-silabutane - dihedral_coeff @dihedral:CT_CT_Si_H~ 0.000 0.000 0.260 0.0 # silane 1-silapropane - dihedral_coeff @dihedral:CT_CT_S~_CT 0.925 -0.576 0.677 0.0 # sulfide all-atom - dihedral_coeff @dihedral:CT_CT_S~_S~ 1.941 -0.836 0.935 0.0 # disulfide all-atom - dihedral_coeff @dihedral:CT_CW_OA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans - dihedral_coeff @dihedral:CT_CY_CM_CM 0.000 0.500 0.000 0.0 # vinylcyclopropane 6/23 - dihedral_coeff @dihedral:CT_CY_CY_CT 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:CT_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:CT_CZ_CZ_CM 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:CT_CZ_CZ_CT 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:CT_CZ_CZ_C| 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:CT_C|_C=_CT 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:CT_C|_C=_HC 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:CT_C|_CA_CA 0.205 -0.531 0.000 0.0 # 1-methylstyrene - dihedral_coeff @dihedral:CT_C|_C|_C= 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:CT_C|_C|_CT 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:CT_C~_C=_CM 0.8 -3.0 0.0 0.0 # methyl vinyl ketone - dihedral_coeff @dihedral:CT_C~_C~_CT 0.700 -1.500 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:CT_C~_NC_CT 0.0 14.0 0.0 0.0 # imine - dihedral_coeff @dihedral:CT_C~_NM_CT 0.000 4.900 0.000 0.0 # tert. amides 2/29/04 - dihedral_coeff @dihedral:CT_C~_N~_CA 2.300 6.089 0.000 0.0 # - dihedral_coeff @dihedral:CT_C~_N~_CT 2.300 6.089 0.000 0.0 # amides - V1 changed to 2.3 - dihedral_coeff @dihedral:CT_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides - dihedral_coeff @dihedral:CT_C~_N~_OH 4.542 6.603 1.045 0.0 # hydroxamic acids - dihedral_coeff @dihedral:CT_C~_OH_HO__1 1.500 5.500 0.00 0.0 # carboxylic acid - aliphatic - dihedral_coeff @dihedral:CT_C~_OH_HO__2 3.200 4.900 0.000 0.0 # 1,2-diacid monoanion - dihedral_coeff @dihedral:CT_C~_OS_CA 1.500 5.000 0.000 0.0 # phenyl acetate - dihedral_coeff @dihedral:CT_C~_OS_CT 4.669 5.124 0.0000 0.0 # esters - dihedral_coeff @dihedral:CT_N2_CA_N2 0.000 7.936 0.000 0.0 # methylguanidinium ion - dihedral_coeff @dihedral:CT_N2_CT_HC 0.000 0.000 0.000 0.0 # tert. amide - dihedral_coeff @dihedral:CT_N3_CA_CA 0.000 0.000 0.000 0.0 # anilinium ion - dihedral_coeff @dihedral:CT_NC_NC_CT 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CT_NC_NZ_NZ 0.0 0.0 0.0 0.0 # azides - dihedral_coeff @dihedral:CT_NM_CT_CT 4.753 -0.734 0.00 0.0 # - dihedral_coeff @dihedral:CT_NM_CT_C~ -1.737 1.251 -3.501 0.0 # - dihedral_coeff @dihedral:CT_NM_CT_HC 0.000 0.000 0.000 0.0 # tert. amide - dihedral_coeff @dihedral:CT_NS_CW_C! 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:CT_NS_CW_CS 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:CT_NT_CP_SA -1.10 0.12 0.0 0.6 # 2-amino thiophenes JT-R 2014/04 fit A - dihedral_coeff @dihedral:CT_NT_CT_CT__1 0.416 -0.128 0.695 0.0 # amine (repeated here so taken first b - dihedral_coeff @dihedral:CT_NT_CT_CT__2 1.536 -0.128 0.695 0.0 # exocyclic amines - dihedral_coeff @dihedral:CT_NT_CT_CT__3 1.464 -0.128 0.695 0.0 # exocyclic 1,4-diamines - dihedral_coeff @dihedral:CT_NT_CT_CT__4 0.416 -0.128 0.695 0.0 # amine all-atom - dihedral_coeff @dihedral:CT_NT_NT_CT 0.0 0.0 0.3 0.0 # generic hydrazines - dihedral_coeff @dihedral:CT_NT_NT_H~ 0.0 0.0 0.3 0.0 # generic - dihedral_coeff @dihedral:CT_NT_OH_HO 0.0 0.0 0.3 0.0 # generic - dihedral_coeff @dihedral:CT_NT_OS_CT 0.0 0.0 0.3 0.0 # generic hydroxylamines - dihedral_coeff @dihedral:CT_NY_CA_NC 0.000 3.651 0.000 0.0 # neutral arg - dihedral_coeff @dihedral:CT_N~_CT_CT 4.753 -0.734 0.00 0.0 # " CD-N-CA-CB JT-R 2/10/97 - dihedral_coeff @dihedral:CT_N~_CT_C~ -1.737 1.251 -3.501 0.0 # Proline phi CD-N-CA-C (fit to AM1) - dihedral_coeff @dihedral:CT_N~_CT_HC 0.000 0.000 0.000 0.0 # tert. amide - dihedral_coeff @dihedral:CT_N~_SY_CA 2.074 -2.966 2.473 0.0 # sulfonamide - dihedral_coeff @dihedral:CT_OS_CA_CA 0.0 3.37 0.0 0.30 # anisole JT-R 2014/04 fit to MP2/aug-c - dihedral_coeff @dihedral:CT_OS_CA_NC 0.0 4.7 0.0 0.0 # 2-methoxypyridine JT-R 2014/04 fit C - dihedral_coeff @dihedral:CT_OS_CM_CT 0.250 -0.25 0.500 0.0 # ethers AA OPLS/2020 - dihedral_coeff @dihedral:CT_OS_CO_CT 0.250 -0.25 0.500 0.0 # ethers AA OPLS/2020 - dihedral_coeff @dihedral:CT_OS_CO_OH -0.375 -1.358 0.004 0.0 # hexopyranoses - dihedral_coeff @dihedral:CT_OS_CO_OS -0.375 -1.358 0.004 0.0 # hexopyranoses - dihedral_coeff @dihedral:CT_OS_CP_SA 0.61 0.0 0.5 0.0 # 2-methoxy thiophenes JT-R 2014/04 fit - dihedral_coeff @dihedral:CT_OS_CQ_NC 0.0 5.2 0.0 0.0 # diazine - dihedral_coeff @dihedral:CT_OS_CT_CT 0.250 -0.25 0.500 0.0 # ethers AA OPLS/2020 - dihedral_coeff @dihedral:CT_OS_CW_CS 0.0 3.37 0.0 0.30 # - JT-R 2014/04 added for 2-MeOPyrrol - dihedral_coeff @dihedral:CT_OS_CW_NA 1.165 0.285 0.0 0.0 # 2-MeOPyrrole JT-R 2014/04 fit AA/CM1A - dihedral_coeff @dihedral:CT_P~_OS_CT 3.5 -3.3 1.50 0.0 # phosphonates - dihedral_coeff @dihedral:CT_SY_CM_CM 0.500 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:CT_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:CT_SY_OH_HO -0.75 0.0 0.0 0.0 # sulfonic acid 7/08 B3LYP - dihedral_coeff @dihedral:CT_Si_CT_HC 0.000 0.000 0.180 0.0 # silane 2-silapropane - dihedral_coeff @dihedral:CT_Si_OH_HO 0.000 0.000 0.180 0.0 # tentative - dihedral_coeff @dihedral:CT_Si_OS_CT 1.000 0.000 0.000 0.0 # tentative - dihedral_coeff @dihedral:CT_Si_Si_CT 1.000 -0.200 0.000 0.0 # disilane - dihedral_coeff @dihedral:CT_Si_Si_H~ 0.000 0.000 0.100 0.0 # disilane - dihedral_coeff @dihedral:CT_S~_CA_CA 0.000 2.151 0.000 0.295 # thioanisole JT-R 2014/04 fit AA,CM1A - dihedral_coeff @dihedral:CT_S~_CA_NC 1.51 4.0 0.7 0.0 # 2-thiomethylpyridine JT-R 2014/04 fit - dihedral_coeff @dihedral:CT_S~_CP_SA 0.33 -2.30 0.275 0.0 # 2-thiol thiophenes JT-R 2014/04 fit A - dihedral_coeff @dihedral:CT_S~_CQ_NC 0.0 4.8 0.0 0.0 # diazine - dihedral_coeff @dihedral:CT_S~_CW_CS 0.000 2.660 0.000 0.326 # copy for methylthiopyrrole JT-R - dihedral_coeff @dihedral:CT_S~_CW_NA 0.556 -3.865 0.0 0.0 # 2-thiomethoxypyrrole JT-R 2014/04 fit - dihedral_coeff @dihedral:CT_S~_S~_CT 0.000 -7.414 1.705 0.0 # disulfide all-atom - dihedral_coeff @dihedral:CU_CW_OA_CR 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CU_CW_SA_CR 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CW_CS_C!_NA 1.5 1.5 0.87 0.0 # biaryl_23 - dihedral_coeff @dihedral:CW_CS_CB_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CW_CS_CS_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans - dihedral_coeff @dihedral:CW_CS_C~_N~ 0.000 1.100 0.0 0.0 # aryl amides 6/8/06 - dihedral_coeff @dihedral:CW_CS_C~_O~ 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 - dihedral_coeff @dihedral:CW_CS_C~_S= 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 - dihedral_coeff @dihedral:CW_CU_C!_CA -0.400 -0.300 0.500 0.0 # biaryl 4-pyridyltriazole djc 3/15 - dihedral_coeff @dihedral:CW_CV_CT_C~ 0.000 0.000 0.000 0.0 # VHL_3 - dihedral_coeff @dihedral:CW_CW_N~_C~ 0.0 3.0 0.0 0.0 # - dihedral_coeff @dihedral:CW_C~_N~_CA 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CW_C~_N~_CS 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CW_C~_N~_CW 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CW_NA_CT_C~ 1.82 -0.78 -1.92 0.0 # VHL_5 - dihedral_coeff @dihedral:CW_NA_CW_C! 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:CW_NA_CW_CS 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:CW_NX_C!_NA 0.0 1.28 0.65 -0.23 # biaryl_30 - dihedral_coeff @dihedral:CW_OA_CR_NB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CW_OA_CW_OS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2MeOFuran - dihedral_coeff @dihedral:CW_OA_CW_S~ 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2MeOFuran - dihedral_coeff @dihedral:CW_SA_CR_NB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CY_CA_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CY_CW_OA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans - dihedral_coeff @dihedral:CY_CY_CA_CA 0.0 1.9 0.0 0.0 # cyclopropylbenzene 2014/04 JT-R fit - dihedral_coeff @dihedral:CY_CY_CA_NC -0.7 4.30 1.1 0.0 # cyclopropylpyridine JT-R 2014/04 fit - dihedral_coeff @dihedral:CY_CY_CM_CM 1.000 2.000 1.000 0.0 # vinylcyclopropane 6/23 - dihedral_coeff @dihedral:CY_CY_CW_CS 0.0 1.9 0.0 0.0 # cyclopropylpyrrole 2014/04 JT-R fit - dihedral_coeff @dihedral:CY_CY_CW_OA -0.129 -0.71 2.18 0.0 # 2-cyclopropylfuran JT-R 2014/04 fit A - dihedral_coeff @dihedral:CY_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:CY_CY_C^_N^ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:CY_CY_C^_O~ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:CY_CY_N~_H~ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:CY_C^_N^_CA 2.300 6.089 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:CY_C^_N^_CT 2.300 6.089 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:CY_C^_N^_CY 2.300 6.089 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:CY_C^_N^_H~ 0.000 4.900 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:CY_N~_CT_CT 2.300 6.089 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:CZ_CM_CM_CT 0.0 14.0 0.0 0.0 # enyne - dihedral_coeff @dihedral:CZ_CM_CM_HC 0.0 14.0 0.0 0.0 # enyne - dihedral_coeff @dihedral:CZ_CZ_CM_CT 0.000 0.000 0.000 0.0 # enynes - dihedral_coeff @dihedral:CZ_CZ_CM_HC 0.000 0.000 0.000 0.0 # enynes - dihedral_coeff @dihedral:C^_CY_N~_H~ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:Cl_CM_CM_Cl -1.6 14.0 0.0 0.0 # chloroalkene - dihedral_coeff @dihedral:Cl_CM_CM_HC 0.0 14.0 0.0 0.0 # chloroalkene - dihedral_coeff @dihedral:Cl_CT_CA_CA 0.000 -0.400 0.000 0.0 # chloromethyl benzene - Theochem 418(1 - dihedral_coeff @dihedral:Cl_CT_CT_Cl -0.25 0.0 0.000 0.0 # dichloride - dihedral_coeff @dihedral:Cl_CT_C~_N~ 0.650 0.000 0.000 0.0 # 2-chloroamide wlj fit to 6-31G* - dihedral_coeff @dihedral:Cl_CT_C~_O~ -0.650 0.000 0.000 0.0 # 2-chloroamide wlj fit to 6-31G* - dihedral_coeff @dihedral:C|_C!_C!_NC 0.0 2.01 0.0 0.0 # biaryl_22 - dihedral_coeff @dihedral:C|_C!_CP_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C|_C!_CP_S~ 0.0 1.33 0.0 0.0 # biaryl_26 - dihedral_coeff @dihedral:C|_C!_CR_NA 0.0 2.0 0.0 0.0 # biaryl_29 - dihedral_coeff @dihedral:C|_C!_CR_NB 0.0 1.59 0.0 0.0 # biaryl_29 - dihedral_coeff @dihedral:C|_C!_CS_CP 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C|_C!_CS_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C|_C!_CS_CW 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C|_C!_CW_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C|_C!_CW_NA 0.0 2.0 0.0 0.0 # biaryl_27 - dihedral_coeff @dihedral:C|_C!_CW_NS 0.0 3.01 0.0 0.22 # biaryl_28 keep V4 - dihedral_coeff @dihedral:C|_C!_CW_OS 0.0 1.73 0.0 0.0 # biaryl_25 - dihedral_coeff @dihedral:C|_C!_NX_CW 0.0 1.47 0.0 -0.07 # biaryl_30 - dihedral_coeff @dihedral:C|_C=_CM_CT 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:C|_C=_CM_HC 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:C|_CA_CA_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C|_CA_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C|_C|_C=_CM 1.423 4.055 0.858 0.0 # triene C=C-C=C - dihedral_coeff @dihedral:C|_C|_C=_CT 0.0 0.0 -0.372 0.0 # triene - generic - dihedral_coeff @dihedral:C|_C|_C=_HC 0.0 0.0 -0.372 0.0 # triene - generic - dihedral_coeff @dihedral:C|_C|_CA_CA 1.241 3.353 -0.286 0.0 # stilbene - dihedral_coeff @dihedral:C|_C|_CT_CT 0.346 0.405 -0.904 0.0 # alkenes - dihedral_coeff @dihedral:C|_C|_C|_C= 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:C|_C|_C|_CA 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:C|_C|_C|_CT 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:C|_C|_C|_C| 1.423 4.055 0.858 0.0 # polyene C=C-C=C - dihedral_coeff @dihedral:C|_C|_C|_HC 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:C|_C|_C~_OH 3.2 -3.0 0.0 0.0 # acrylic acid-like - dihedral_coeff @dihedral:C|_C|_C~_O~ 2.5 6.0 0.0 0.0 # acrolein-like - dihedral_coeff @dihedral:C~_C=_C=_C~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C~_C=_CM_N~ 0.0 14.0 0.0 0.0 # conj. amide - dihedral_coeff @dihedral:C~_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:C~_CM_CM_N~ 0.0 14.0 0.0 0.0 # conj. amide - dihedral_coeff @dihedral:C~_CT_CT_CA -1.406 1.777 0.000 0.0 # Chi-1' Phe, Tyr OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__1 -2.060 -0.313 0.315 0.0 # butanamide - dihedral_coeff @dihedral:C~_CT_CT_CT__2 -1.751 1.606 0.000 0.0 # Chi-1' Leu OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__3 2.994 0.252 0.300 0.0 # Chi-1 Val,Ile OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__4 -1.422 1.068 0.000 0.0 # Chi-1' Val,Ile OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__5 -0.911 0.699 0.000 0.0 # Chi-1' Met OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__6 -1.764 0.700 0.000 0.0 # Chi-1' Glu OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__7 -2.538 0.911 0.000 0.0 # Chi-1' Gln,Glh,Lys,Lyn,Arn OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__8 -1.971 0.770 0.000 0.0 # Chi-1' Arg OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__9 -4.16 -0.76 0.96 0.16 # alkyl_hydantoin - dihedral_coeff @dihedral:C~_CT_CT_CV -1.282 1.645 -0.017 0.0 # Chi-1' Hie OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CW -1.282 1.645 -0.017 0.0 # Chi-1' Hie OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CX -1.708 1.516 -0.502 0.0 # Chi-1' Hip OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_C~__1 -0.550 0.000 1.000 0.0 # dicarboxylic acid - dihedral_coeff @dihedral:C~_CT_CT_C~__2 0.800 0.000 0.900 0.0 # 1,2-diacid monoanion - dihedral_coeff @dihedral:C~_CT_CT_C~__3 1.543 0.696 0.000 0.0 # Chi-1' Asp,Ash OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_C~__4 0.598 1.558 0.255 0.0 # Chi-1' Asn OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_HC 0.0 0.0 0.074 0.0 # dicarboxylic acid - dihedral_coeff @dihedral:C~_CT_CT_OH -5.793 0.405 0.000 0.0 # Chi-1 for Ser & Thr OPLS-AA/M - dihedral_coeff @dihedral:C~_C~_CT_HC 0.000 0.000 0.085 0.0 # dicarbonyls " - dihedral_coeff @dihedral:C~_C~_N~_CT 0.400 4.900 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:C~_C~_OH_HO 3.000 5.500 0.00 0.0 # oxalic acid, etc. - dihedral_coeff @dihedral:C~_N=_C=_CM 0.000 1.300 2.200 0.0 # azadiene fit to Wiberg MP3 - dihedral_coeff @dihedral:C~_NC_OH_HO 3.0 3.0 0.0 0.0 # oxime B3LYP/6-31G* - dihedral_coeff @dihedral:C~_NC_OS_CT 3.0 3.0 0.0 0.0 # oxime 11/00 - dihedral_coeff @dihedral:C~_NM_CT_CT -1.396 -0.427 0.000 0.0 # tertiary amide - dihedral_coeff @dihedral:C~_NM_CT_HC 0.000 0.000 -0.139 0.0 # tertiary amide - dihedral_coeff @dihedral:C~_N~_CT_CT__1 -0.682 0.130 0.338 0.0 # Phi' peptides AA/M - dihedral_coeff @dihedral:C~_N~_CT_CT__2 -1.396 -0.427 0.000 0.0 # N-ethylformamide - dihedral_coeff @dihedral:C~_N~_CT_CT__3 1.130 -1.420 0.440 0.0 # first (theta) torsion for beta-3-pept - dihedral_coeff @dihedral:C~_N~_CT_C~ -2.511 0.210 -0.200 0.0 # Phi peptides AA/M - dihedral_coeff @dihedral:C~_N~_CT_HC__1 0.0 0.0 0.0 0.0 # Phi" peptides AA - dihedral_coeff @dihedral:C~_N~_CT_HC__2 0.000 0.000 -0.139 0.0 # N-methylformamide - dihedral_coeff @dihedral:C~_N~_CY_CY__1 -1.396 -0.427 0.000 0.0 # small ring - dihedral_coeff @dihedral:C~_N~_CY_CY__2 -0.71 2.1 -1.83 0.0 # biaryl_ether_15_scan_2 - dihedral_coeff @dihedral:C~_N~_CY_C^ -1.396 -0.427 0.000 0.0 # small ring - dihedral_coeff @dihedral:C~_N~_OH_HO 5.519 -6.700 0.581 0.0 # hydroxamic acids - dihedral_coeff @dihedral:C~_OS_CT_HC 0.000 0.000 0.1980 0.0 # esters - dihedral_coeff @dihedral:F~_CF_CF_F~ -2.5 0.0 0.250 0.0 # perfluoroalkane JPC 105, 4118 (2001) - dihedral_coeff @dihedral:F~_CT_CA_CA 0.000 0.450 0.000 0.0 # fluoromethyl benzene - Theochem 418(1 - dihedral_coeff @dihedral:F~_CT_CT_Cl -1.0 0.0 0.250 0.0 # 1,2-chlorofluoro ethane - dihedral_coeff @dihedral:F~_CT_CT_F~ -2.5 0.0 0.250 0.0 # 1,2-difluoride - dihedral_coeff @dihedral:F~_CT_CT_HC 0.000 0.000 0.3137 0.0 # trifluoroethanol - dihedral_coeff @dihedral:F~_CT_CT_OH 0.000 0.000 0.5401 0.0 # trifluoroethanol - dihedral_coeff @dihedral:H3_N3_CA_CA 0.000 0.000 0.000 0.0 # anilinium - dihedral_coeff @dihedral:H3_N3_CT_HC 0.000 0.000 0.300 0.0 # ammonium - dihedral_coeff @dihedral:HA_CA_C!_C! 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_C!_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_Br 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_CT 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_Cl 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_F~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_I~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_NT 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CB_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CB_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CU_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CM_C!_N~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CP_CS_CS 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:HA_CS_CP_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CS_CS_CP 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CS_CS_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CS_CS_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CS_CW_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_CS_CS 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_CV_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_CW_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_NA_CW 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_NS_CT 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_NS_CW 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_OA_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_SA_CR 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HC_C=_C=_HC 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:HC_C=_CA_NC 0.000 0.000 0.000 0.0 # vinylpyridine - JT-R 2014/04 - dihedral_coeff @dihedral:HC_C=_CP_SA 0.000 0.000 0.000 0.0 # vinylthiophene - JT-R 2014/04 - dihedral_coeff @dihedral:HC_C=_C|_CT 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:HC_C=_C|_HC 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:HC_C=_N=_C~ 0.0 0.0 -0.372 0.0 # azadiene - dihedral_coeff @dihedral:HC_CM_C=_C= 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:HC_CM_C=_CT 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:HC_CM_C=_HC 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:HC_CM_CA_NC 0.000 0.000 0.000 0.0 # vinylpyridine - JT-R 2014/04 - dihedral_coeff @dihedral:HC_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:HC_CM_CM_OH 0.0 14.0 0.0 0.0 # vinyl alcohol - dihedral_coeff @dihedral:HC_CM_CM_OS 0.0 14.0 0.0 0.0 # vinyl ether - dihedral_coeff @dihedral:HC_CM_CP_SA 0.000 0.000 0.000 0.0 # vinylthiophene - JT-R 2014/04 - dihedral_coeff @dihedral:HC_CM_CT_CT 0.000 0.000 0.300 0.0 # hydrocarbon - dihedral_coeff @dihedral:HC_CM_CT_HC 0.000 0.000 0.318 0.0 # alkene - dihedral_coeff @dihedral:HC_CM_C~_NM 0.000 0.000 0.000 0.0 # - dihedral_coeff @dihedral:HC_CM_C~_N~ 0.000 0.000 0.000 0.0 # - dihedral_coeff @dihedral:HC_CM_C~_O~ 0.000 0.000 0.000 0.0 # - dihedral_coeff @dihedral:HC_CM_C°_CM 0.0 0.0 0.0 0.0 # allenes - dihedral_coeff @dihedral:HC_CM_OS_CT 0.0 0.0 0.76 0.0 # ethers AA - dihedral_coeff @dihedral:HC_CO_CA_CA 0.000 0.000 0.000 0.0 # phenylacetal - dihedral_coeff @dihedral:HC_CO_CT_CT 0.000 0.000 0.300 0.0 # acetal - dihedral_coeff @dihedral:HC_CO_OS_CT 0.0 0.0 0.76 0.0 # ethers AA - dihedral_coeff @dihedral:HC_CT_C=_C= 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 - dihedral_coeff @dihedral:HC_CT_C=_CM 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 - dihedral_coeff @dihedral:HC_CT_C=_C| 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 - dihedral_coeff @dihedral:HC_CT_CA_CA 0.000 0.000 0.000 0.0 # ethyl benzene, toluene - dihedral_coeff @dihedral:HC_CT_CM_C= 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 - dihedral_coeff @dihedral:HC_CT_CM_CM 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 - dihedral_coeff @dihedral:HC_CT_CM_CT 0.0 0.0 0.300 0.0 # alkenes - dihedral_coeff @dihedral:HC_CT_CM_C° 0.0 0.0 -0.250 0.0 # allenes B3LYP/631Gdp - dihedral_coeff @dihedral:HC_CT_CO_OS 0.0 0.0 0.300 0.0 # alcohols, ethers AA - dihedral_coeff @dihedral:HC_CT_CT_Br 0.0 0.0 0.400 0.0 # alkyl bromide - dihedral_coeff @dihedral:HC_CT_CT_CA 0.000 0.000 0.462 0.0 # ethyl benzene - dihedral_coeff @dihedral:HC_CT_CT_CK 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CT_CM 0.000 0.000 0.366 0.0 # alkene - dihedral_coeff @dihedral:HC_CT_CT_CO 0.000 0.000 0.300 0.0 # acetal - dihedral_coeff @dihedral:HC_CT_CT_CQ 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CT_CR 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CT_CS 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CT_CT 0.000 0.000 0.300 0.0 # hydrocarbon - dihedral_coeff @dihedral:HC_CT_CT_CU 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CT_CV 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CT_CW 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CT_CZ 0.000 0.000 0.366 0.0 # alkyne, nitrile - dihedral_coeff @dihedral:HC_CT_CT_Cl 0.0 0.0 0.400 0.0 # alkyl chloride - dihedral_coeff @dihedral:HC_CT_CT_C| 0.000 0.000 0.366 0.0 # alkene - dihedral_coeff @dihedral:HC_CT_CT_C~ 0.000 0.000 -0.100 0.0 # all carbonyls - dihedral_coeff @dihedral:HC_CT_CT_C⟮ 0.000 0.000 -0.076 0.0 # aldehyde & ketone & acyl halide - dihedral_coeff @dihedral:HC_CT_CT_F~ 0.0 0.0 0.400 0.0 # alkyl fluoride - dihedral_coeff @dihedral:HC_CT_CT_HC 0.000 0.000 0.300 0.0 # hydrocarbon 11/99 - dihedral_coeff @dihedral:HC_CT_CT_I~ 0.0 0.0 0.400 0.0 # alkyl iodide - dihedral_coeff @dihedral:HC_CT_CT_N2 0.000 0.000 -0.582 0.0 # ethylguanidinium ion - dihedral_coeff @dihedral:HC_CT_CT_N3 0.000 0.000 0.384 0.0 # ammonium ion all-atom - dihedral_coeff @dihedral:HC_CT_CT_NO 0.000 0.000 -0.225 0.0 # nitroethane - dihedral_coeff @dihedral:HC_CT_CT_NT -1.013 -0.709 0.473 0.0 # amine all-atom - dihedral_coeff @dihedral:HC_CT_CT_OH 0.0 0.0 0.300 0.0 # alcohols, ethers OPLS/2020 - dihedral_coeff @dihedral:HC_CT_CT_OS 0.0 0.0 0.300 0.0 # alcohols, ethers AA - dihedral_coeff @dihedral:HC_CT_CT_P+ 0.000 0.000 0.300 0.0 # " - dihedral_coeff @dihedral:HC_CT_CT_SH 0.000 0.000 0.452 0.0 # thiol all-atom - dihedral_coeff @dihedral:HC_CT_CT_SY__1 0.000 0.000 0.452 0.0 # - dihedral_coeff @dihedral:HC_CT_CT_SY__2 0.0 0.0 0.3500 0.0 # sulfone - dihedral_coeff @dihedral:HC_CT_CT_S~ 0.000 0.000 0.452 0.0 # sulfide all-atom - dihedral_coeff @dihedral:HC_CT_CW_OA 0.0 0.0 0.340 0.0 # 2-Methyl Furan JT-R 2014/04 fit AA/CM - dihedral_coeff @dihedral:HC_CT_CY_CT 0.000 0.000 0.300 0.0 # small ring - dihedral_coeff @dihedral:HC_CT_CY_CY 0.000 0.000 0.300 0.0 # small ring - dihedral_coeff @dihedral:HC_CT_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:HC_CT_C|_CT 0.0 0.0 0.300 0.0 # alkenes - dihedral_coeff @dihedral:HC_CT_C|_C| 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 - dihedral_coeff @dihedral:HC_CT_C~_Br 0.0 0.0 0.360 0.0 # acyl halide - dihedral_coeff @dihedral:HC_CT_C~_CA 0.0 0.0 0.275 0.0 # ketone - dihedral_coeff @dihedral:HC_CT_C~_CT 0.0 0.0 0.275 0.0 # ketone - dihedral_coeff @dihedral:HC_CT_C~_Cl 0.0 0.0 0.360 0.0 # acyl halide - dihedral_coeff @dihedral:HC_CT_C~_F~ 0.0 0.0 0.360 0.0 # acyl halide - dihedral_coeff @dihedral:HC_CT_C~_HC 0.0 0.0 0.360 0.0 # aldehyde - dihedral_coeff @dihedral:HC_CT_C~_NM 0.000 0.000 0.000 0.0 # - dihedral_coeff @dihedral:HC_CT_C~_N~ 0.000 0.000 0.000 0.0 # Psi" peptides AA, all amides - dihedral_coeff @dihedral:HC_CT_C~_O2 0.0 0.0 0.0 0.0 # caboxylates - dihedral_coeff @dihedral:HC_CT_C~_OH 0.0 0.0 0.0 0.0 # acids - dihedral_coeff @dihedral:HC_CT_C~_OS 0.000 0.000 0.1320 0.0 # esters - dihedral_coeff @dihedral:HC_CT_C~_O~ 0.000 0.000 0.000 0.0 # all carbonyls - dihedral_coeff @dihedral:HC_CT_C~_S= 0.0 0.0 0.0 0.0 # thiocarbonyl - dihedral_coeff @dihedral:HC_CT_N2_CA 0.000 0.000 0.177 0.0 # methylguanidinium ion - dihedral_coeff @dihedral:HC_CT_N2_H~ 0.000 0.000 0.000 0.0 # methylguanidinium ion - dihedral_coeff @dihedral:HC_CT_N3_CA 0.000 0.000 0.462 0.0 # anilinium - dihedral_coeff @dihedral:HC_CT_N3_CT 0.0 0.0 0.3017 0.0 # 2ary ammonium - dihedral_coeff @dihedral:HC_CT_N3_H~ 0.000 0.000 0.261 0.0 # ammonium ion all-atom - dihedral_coeff @dihedral:HC_CT_NO_ON 0.000 0.000 0.000 0.0 # nitro compounds - dihedral_coeff @dihedral:HC_CT_NS_CW 0.000 0.000 0.000 0.0 # heterocycles - dihedral_coeff @dihedral:HC_CT_NT_CA 0.0 0.0 0.56 0.0 # amine all-atom - dihedral_coeff @dihedral:HC_CT_NT_CT 0.0 0.0 0.56 0.0 # amine all-atom - dihedral_coeff @dihedral:HC_CT_NT_H~ 0.000 0.000 0.400 0.0 # amine all-atom See also 198. - dihedral_coeff @dihedral:HC_CT_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles - dihedral_coeff @dihedral:HC_CT_N~_H~ 0.000 0.000 0.000 0.0 # N-methylformamide - dihedral_coeff @dihedral:HC_CT_N~_SY 1.362 -1.457 0.149 0.0 # sulfonamide - dihedral_coeff @dihedral:HC_CT_OH_HO__1 0.0 0.0 0.3524 0.0 # alcohols AA 5/02 modified from 0.45 - dihedral_coeff @dihedral:HC_CT_OH_HO__2 -2.589 -1.123 0.270 0.0 # axial cyclohexanol - dihedral_coeff @dihedral:HC_CT_OH_HO__3 0.000 0.000 0.476 0.0 # trifluoroethanol - dihedral_coeff @dihedral:HC_CT_OS_CA 0.0 0.0 0.76 0.0 # ethers AA - dihedral_coeff @dihedral:HC_CT_OS_CM 0.0 0.0 0.76 0.0 # ethers AA - dihedral_coeff @dihedral:HC_CT_OS_CO 0.0 0.0 0.76 0.0 # ethers AA - dihedral_coeff @dihedral:HC_CT_OS_Si 0.000 0.000 0.180 0.0 # silane silyl ether - dihedral_coeff @dihedral:HC_CT_P+_CT 0.000 0.000 0.300 0.0 # phosphonium ion - dihedral_coeff @dihedral:HC_CT_P~_O2 0.0 0.0 0.25 0.0 # phosphonates - dihedral_coeff @dihedral:HC_CT_P~_OS 0.0 0.0 0.25 0.0 # phosphonates - dihedral_coeff @dihedral:HC_CT_SH_HS 0.000 0.000 0.480 0.0 # thiol all-atom (mod 11/99) - dihedral_coeff @dihedral:HC_CT_SY_CA 0.0000 0.0000 0.3500 0.0 # sulfone - dihedral_coeff @dihedral:HC_CT_SY_CT 0.0000 0.0000 0.3500 0.0 # sulfone - dihedral_coeff @dihedral:HC_CT_SY_OH 0.0000 0.0000 0.3500 0.0 # sulfonic acid - dihedral_coeff @dihedral:HC_CT_SY_OY 0.0000 0.0000 0.3500 0.0 # sulfone - dihedral_coeff @dihedral:HC_CT_Si_H~ 0.000 0.000 0.180 0.0 # silane silaethane - dihedral_coeff @dihedral:HC_CT_Si_OH 0.000 0.000 0.180 0.0 # silane silanol - dihedral_coeff @dihedral:HC_CT_Si_OS 0.000 0.000 0.180 0.0 # silane silanol - dihedral_coeff @dihedral:HC_CT_Si_Si 0.000 0.000 0.140 0.0 # disilane - dihedral_coeff @dihedral:HC_CT_S~_CA 0.000 0.000 0.647 0.0 # sulfide all-atom - dihedral_coeff @dihedral:HC_CT_S~_CT 0.000 0.000 0.647 0.0 # sulfide all-atom - dihedral_coeff @dihedral:HC_CT_S~_S~ 0.000 0.000 0.558 0.0 # disulfide all-atom - dihedral_coeff @dihedral:HC_CY_CA_CA 0.000 0.000 0.000 0.0 # cyclopropylbenzene 11/10 - dihedral_coeff @dihedral:HC_CY_CA_NC 0.000 0.000 0.000 0.0 # cyclopropylpyridine 11/10 - dihedral_coeff @dihedral:HC_CY_CM_CM 0.000 0.500 0.000 0.0 # vinylcyclopropane 6/23 - dihedral_coeff @dihedral:HC_CY_CM_HC 0.000 0.500 0.000 0.0 # vinylcyclopropane 6/23 - dihedral_coeff @dihedral:HC_CY_CW_NA 0.000 0.000 0.000 0.0 # cyclopropylpyrrole - JT-R 2014/04 - dihedral_coeff @dihedral:HC_CY_CW_OA 0.000 0.000 0.000 0.0 # cyclopropylfuran - JT-R 2014/04 - dihedral_coeff @dihedral:HC_CY_CY_CA 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_CY_CM 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_CY_CT 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_CY_CW 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_CY_HC 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_C^_N^ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_C^_O~ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_C^_SA 0.0 0.0 0.0 0.0 # small ring JT-R 2014/04 copy for cPr- - dihedral_coeff @dihedral:HC_CY_N~_C~ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_N~_H~ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:HC_CZ_CZ_CT 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:HC_CZ_CZ_C| 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:HC_C|_CT_HC 0.000 0.000 0.318 0.0 # alkene - dihedral_coeff @dihedral:HC_C|_C|_C= 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:HC_C|_C|_CT 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:HC_C|_C|_HC 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:HC_C~_C~_CT 0.800 -0.760 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:HC_C~_C~_HC__1 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:HC_C~_C~_HC__2 0.800 0.000 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:HC_C~_C~_O~ 0.000 0.000 0.000 0.0 # - dihedral_coeff @dihedral:HC_C~_NC_H~ 0.0 14.0 0.0 0.0 # imine - dihedral_coeff @dihedral:HC_C~_N~_CT 2.300 6.089 0.000 0.0 # amides - V1 changed to 2.3 - dihedral_coeff @dihedral:HC_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides - dihedral_coeff @dihedral:HC_C~_OH_HO 1.500 5.500 0.00 0.0 # carboxylic acid - aliphatic - dihedral_coeff @dihedral:HC_C~_OS_CT 4.669 5.124 0.0000 0.0 # esters - dihedral_coeff @dihedral:HC_NC_NZ_NZ 0.0 0.0 0.0 0.0 # azides - dihedral_coeff @dihedral:HO_OH_CA_CA 0.000 2.060 0.000 0.0 # phenol all-atom JT-R 2014/04 AA+CM1A - dihedral_coeff @dihedral:HO_OH_CA_NC 0.000 3.692 0.000 0.0 # 2-hydroxypyridine - JT-R 2014/04 fit - dihedral_coeff @dihedral:HO_OH_CM_CM 0.000 1.682 0.000 0.0 # enol all-atom - dihedral_coeff @dihedral:HO_OH_CP_CS 0.000 2.060 0.000 0.0 # JT-R 2014/04 added for 2-hydroxy thio - dihedral_coeff @dihedral:HO_OH_CP_SA 2.63 -1.0 0.34 0.0 # 2-hydroxy thiophenes JT-R 2014/04 fit - dihedral_coeff @dihedral:HO_OH_CT_CT 4.478 -2.1746 0.000 0.0 # trifluoroethanol - dihedral_coeff @dihedral:HO_OH_CW_CS 0.000 2.060 0.000 0.0 # JT-R 2014/04 added for 2-hydroxy pyrr - dihedral_coeff @dihedral:HO_OH_CW_NA 0.0 -1.5 0.1 0.0 # JT-R 2014/04 fit AA/CM1A to MP2/aug-c - dihedral_coeff @dihedral:HS_SH_CP_SA 0.79 -3.58 0.3 0.0 # 2-thiol thiophenes JT-R 2014/04 fit A - dihedral_coeff @dihedral:HS_SH_CW_NA -0.95 -4.1 0.0 0.0 # 2-thio pyrrole JT-R 2014/04fit AA/CM1 - dihedral_coeff @dihedral:HS_SH_CW_OA 0.59 -2.50 0.46 0.0 # 2-thiolfuran JT-R 2014/04 fit AA/CM1A - dihedral_coeff @dihedral:H~_N2_CA_CA 0.000 3.900 0.000 0.0 # guanidinium ion - dihedral_coeff @dihedral:H~_N2_CA_N2 0.000 3.900 0.000 0.0 # guanidinium ion - dihedral_coeff @dihedral:H~_N2_CR_NA 0.0 1.87 0.00 -0.18 # aminoimidazol - dihedral_coeff @dihedral:H~_NA_CW_C! 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:H~_NA_CW_CS 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:H~_NA_CW_HA 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:H~_NT_CP_SA 0.0 -1.19 0.0 0.0 # 2-amino thiophenes JT-R 2014/04 fit A - dihedral_coeff @dihedral:H~_NT_CW_OA 0.0 -1.57 0.0 0.0 # 2-aminofuran JT-R fit 2014/04 AA/CM1A - dihedral_coeff @dihedral:H~_NT_NT_H~ 0.0 0.0 0.3 0.0 # generic - dihedral_coeff @dihedral:H~_NT_OH_HO 0.0 0.0 0.3 0.0 # generic - dihedral_coeff @dihedral:H~_NT_OS_CT 0.0 0.0 0.3 0.0 # generic - dihedral_coeff @dihedral:H~_N~_CT_CT 0.000 0.000 0.000 0.0 # peptides - dihedral_coeff @dihedral:H~_N~_CT_C~ 0.000 0.000 0.000 0.0 # peptides - dihedral_coeff @dihedral:H~_N~_C~_C~ 0.000 4.900 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:H~_N~_OH_HO 2.722 -5.154 0.000 0.0 # hydroxamic acids - dihedral_coeff @dihedral:H~_N~_SY_CA 1.671 -4.901 0.669 0.0 # sulfonamide - dihedral_coeff @dihedral:H~_Si_OH_HO 0.000 0.000 0.180 0.0 # tentative - dihedral_coeff @dihedral:H~_Si_OS_CT 0.000 0.000 0.180 0.0 # tentative - dihedral_coeff @dihedral:H~_Si_Si_H~ 0.000 0.000 0.140 0.0 # disilane - dihedral_coeff @dihedral:LP_NB_CR_NA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NB_CV_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NB_NA_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NC_CA_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NC_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NC_CB_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NC_NC_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:N2_CA_CA_CA 0.000 1.620 0.000 -0.44 # benzamidine; fit to 6-31G* 8/02 - dihedral_coeff @dihedral:N=_C=_CM_HC 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NA_C!_CP_CS 2.91 1.83 1.21 0.0 # biaryl_26 - dihedral_coeff @dihedral:NA_C!_CP_S~ 0.63 0.8 1.54 -0.74 # biaryl_26 keep V4 - dihedral_coeff @dihedral:NA_C!_CR_NA 7.33 2.18 0.51 0.0 # biaryl_29 - dihedral_coeff @dihedral:NA_C!_CR_NB 4.0 2.13 1.6 0.0 # biaryl_29 - dihedral_coeff @dihedral:NA_C!_CS_CP 2.91 1.83 1.21 0.0 # biaryl_24 - dihedral_coeff @dihedral:NA_C!_CW_NA 7.33 2.18 0.51 0.0 # biaryl_27 - dihedral_coeff @dihedral:NA_C!_CW_NS 6.25 1.78 1.43 0.0 # biaryl_28 - dihedral_coeff @dihedral:NA_CR_C~_CR -2.000 1.000 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:NA_CR_C~_O~ 2.000 1.000 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:NA_CW_CT_HC 0.071 0.0 0.188 0.0 # 2-alkylpyrrole JT-R 2014/04 fit AA/C - dihedral_coeff @dihedral:NA_CW_CY_CY 1.10 -2.2 0.3 0.0 # 2-cyclopropyl pyrrole JT-R 2014/04 - - dihedral_coeff @dihedral:NA_CW_NT_CT 1.75 -1.12 0.0 0.74 # 2-Me2Npyrrole JT-R 2014/04 fit AA+CM1 - dihedral_coeff @dihedral:NA_CW_NT_H~ 0.0 -2.24 0.0 0.0 # 2-aminopyrroles JT-R 2014/04 fit AA+C - dihedral_coeff @dihedral:NB_CR_C~_CR 0.000 1.000 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:NB_CR_C~_O~ 0.000 1.000 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:NB_CR_N3_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:NB_CR_N3_CT 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:NB_CR_NT_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:NB_CR_NT_H~ 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:NB_CR_N~_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:NB_CR_N~_CT 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:NB_CR_N~_H~ 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:NB_CU_CW_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NB_CU_CW_OA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NB_CU_CW_SA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NB_CV_CT_C~ 0.000 0.000 0.000 0.0 # VHL_3 - dihedral_coeff @dihedral:NB_CV_CW_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NB_CV_CW_OA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NB_CV_CW_SA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NC_C!_C!_NA 0.0 2.84 0.0 0.0 # biaryl_22 - dihedral_coeff @dihedral:NC_C!_C!_NC 0.0 1.11 0.0 -0.13 # biaryl_12 keep V4 - dihedral_coeff @dihedral:NC_C!_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NC_C!_CB_CS 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NC_C!_CP_CS 0.0 1.95 0.0 0.0 # biaryl_13-18 - dihedral_coeff @dihedral:NC_C!_CP_S~ 0.0 2.65 0.0 0.0 # biaryl_16 - dihedral_coeff @dihedral:NC_C!_CR_NA 0.0 3.33 0.0 0.0 # biaryl_17 - dihedral_coeff @dihedral:NC_C!_CR_NB 0.0 1.03 0.0 0.0 # biaryl_19 - dihedral_coeff @dihedral:NC_C!_CS_CP 0.0 1.95 0.0 0.0 # biaryl_13-18 - dihedral_coeff @dihedral:NC_C!_CS_CS 0.0 1.95 0.0 0.0 # biaryl_13-18 - dihedral_coeff @dihedral:NC_C!_CS_CW 0.0 1.95 0.0 0.0 # biaryl_13-18 - dihedral_coeff @dihedral:NC_C!_CV_NB 0.0 1.03 0.0 0.0 # 2-pyridinyl-4-triazole - dihedral_coeff @dihedral:NC_C!_CW_CS 0.0 1.95 0.0 0.0 # biaryl_13-18 - dihedral_coeff @dihedral:NC_C!_CW_NA 0.0 3.33 0.0 0.0 # biaryl_17 - dihedral_coeff @dihedral:NC_C!_CW_NS 0.0 3.7 0.0 0.0 # biaryl_18 - dihedral_coeff @dihedral:NC_C!_CW_OS 0.0 2.29 0.0 0.0 # biaryl_15 - dihedral_coeff @dihedral:NC_C!_NX_CW 0.0 2.49 0.0 0.0 # biaryl_20 - dihedral_coeff @dihedral:NC_C!_N~_CM 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NC_C!_N~_C~ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NC_CA_CT_HC 0.0 0.0 0.100 0.0 # 2-methylpyridine JT-R 2014/04 fit AA - dihedral_coeff @dihedral:NC_CA_NT_CT -0.92 5.10 0.0 0.0 # 2-NMe2-pyridine JT-R 2014/04 fit AA/C - dihedral_coeff @dihedral:NC_CA_NT_H~ 0.000 3.80 0.0 0.0 # 2-amino pyridine, JT-R 2014/04 fit AA - dihedral_coeff @dihedral:NC_CA_OS_CA -3.76 5.03 0.61 0.46 # biaryl_ether_15_scan_1_Phi1 - dihedral_coeff @dihedral:NC_C~_N~_CA 0.000 6.089 0.000 0.0 # quanidine 11/10 - dihedral_coeff @dihedral:NE_CT_CT_CT 4.64 -1.27 0.45 0.08 # alkyl_hydantoin - dihedral_coeff @dihedral:NM_CT_CT_CT 1.964 0.000 0.659 0.0 # tertiary amide - dihedral_coeff @dihedral:NM_CT_CT_HC 0.000 0.000 0.464 0.0 # tertiary amide - dihedral_coeff @dihedral:NT_CT_CT_Cl 2.0 0.0 0.0 0.0 # 2-chloroethylamines - dihedral_coeff @dihedral:NT_CT_CT_NT 11.035 -0.968 0.270 0.0 # amine all-atom - dihedral_coeff @dihedral:NT_CT_CT_OH 8.000 0.0 0.0 0.0 # 2-aminoethanol 6-31G* fit - wj - dihedral_coeff @dihedral:NT_CT_C~_OH 5.260 0.820 0.0 0.0 # neutral amino acid - dihedral_coeff @dihedral:NT_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-aminopyrro - dihedral_coeff @dihedral:NT_CW_NA_H~ 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-aminopyrro - dihedral_coeff @dihedral:NT_CW_OA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2NH2Furan - dihedral_coeff @dihedral:N~_CT_CT_CA 1.712 0.725 0.366 0.0 # Chi-1 Phe, Tyr OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CT__1 1.572 0.159 0.200 0.0 # Chi-1 Leu OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CT__2 1.964 0.000 0.659 0.0 # N-propylformamide - dihedral_coeff @dihedral:N~_CT_CT_CT__3 0.214 0.541 0.392 0.0 # Chi-1 Met OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CT__4 1.987 0.457 0.820 0.0 # Chi-1 Glu OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CT__5 0.884 0.897 0.880 0.0 # Chi-1 Gln,Glh,Lys,Lyn,Arn OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CT__6 0.103 0.653 0.563 0.0 # Chi-1 Arg OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CT__7 1.572 0.159 0.200 0.0 # Chi-1 Pro OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CV -0.542 0.435 0.000 0.0 # Chi-1 Hie OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CW -0.542 0.435 0.000 0.0 # Chi-1 Hid OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CX -3.038 0.419 0.000 0.0 # Chi-1 Hip OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_C~__1 -9.000 2.000 0.800 0.0 # Central (phi) torsion for beta-3-pept - dihedral_coeff @dihedral:N~_CT_CT_C~__2 -7.890 0.662 0.997 0.0 # Chi-1 Asp,Ash OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_C~__3 -5.501 1.527 0.000 0.0 # Chi-1 Asn OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_HC 0.000 0.000 0.464 0.0 # N-ethylformamide - dihedral_coeff @dihedral:N~_CT_CT_OH 6.258 -1.037 1.367 0.0 # Chi-1 for Ser & Thr OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_C~_N~__1 1.810 2.155 -0.470 0.0 # Psi peptides AA/M - dihedral_coeff @dihedral:N~_CT_C~_N~__2 -0.940 2.755 -2.670 0.0 # Psi Pro OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_C~_O~ 0.000 0.000 0.000 0.0 # peptides - dihedral_coeff @dihedral:N~_C~_C~_CT -0.500 0.200 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:N~_C~_C~_HC -0.900 0.300 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:N~_C~_C~_O~ 0.000 0.000 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:N~_C~_NC_CA 0.0 14.0 0.0 0.0 # quanidine - dihedral_coeff @dihedral:N~_C~_NC_CT 0.0 14.0 0.0 0.0 # quanidine - dihedral_coeff @dihedral:N~_C~_NC_CZ 0.0 14.0 0.0 0.0 # quanidine - dihedral_coeff @dihedral:N~_C~_NC_H~ 0.0 14.0 0.0 0.0 # quanidine - dihedral_coeff @dihedral:N~_C~_N~_CT 4.6 0.0 0.0 0.0 # alkyl urea wlj 09/08 - dihedral_coeff @dihedral:N~_C~_N~_C~ 2.300 6.089 0.000 0.0 # imides - dihedral_coeff @dihedral:N~_C~_N~_H~ 0.000 4.900 0.000 0.0 # imides - dihedral_coeff @dihedral:N~_C~_OH_HO -2.000 5.000 0.0 0.0 # carbamates - dihedral_coeff @dihedral:N~_C~_OS_CT -2.000 5.000 0.0 0.0 # carbamates - dihedral_coeff @dihedral:O2_P~_OS_CT__1 0.0 0.0 0.00 0.0 # phosphonates - dihedral_coeff @dihedral:O2_P~_OS_CT__2 0.90 -2.93 2.64 0.0 # dimethyl phosphate - dihedral_coeff @dihedral:OA_CR_NB_CU 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:OA_CR_N~_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:OA_CR_N~_H~__1 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:OA_CR_N~_H~__2 0.0 2.133 0.0 0.0 # aniline-like - dihedral_coeff @dihedral:OA_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans - dihedral_coeff @dihedral:OA_CW_CS_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:OA_CW_CT_CT 0.14 -0.09 0.54 0.0 # 2-alkyl furans JT-R 2014/04 fit AA+C - dihedral_coeff @dihedral:OA_CW_C~_CW 0.000 1.500 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:OA_CW_C~_O~ -0.750 1.500 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:OA_CW_NT_CT 0.0 -1.40 1.30 0.47 # 2-Me2N-furan JT-R 2014/04 fit AA/CM1A - dihedral_coeff @dihedral:OA_CW_N~_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:OA_CW_N~_H~ 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:OA_CW_OH_HO 1.3 -1.0 0.33 0.0 # 2-hydroxyfuran JT-R 2014/04 fit AA/CM - dihedral_coeff @dihedral:OA_CW_OS_CT 1.5 -0.574 1.3 0.0 # 2-methoxyfuran JT-R 2014/04 fit AA/CM - dihedral_coeff @dihedral:OA_CW_S~_CT 1.2 -2.84 1.2 0.0 # 2-thiomethylfuran JT-R 2014/04 fit AA - dihedral_coeff @dihedral:OH_CT_CT_OH__1 9.508 0.00 0.000 0.0 # diols only AA - dihedral_coeff @dihedral:OH_CT_CT_OH__2 12.234 0.00 0.000 0.0 # triols only AA - dihedral_coeff @dihedral:OH_CT_CT_OH__3 9.066 0.0 0.0 0.0 # hexopyranoses - dihedral_coeff @dihedral:OH_CT_CT_OS 4.319 0.0 0.0 0.0 # hexopyranoses - dihedral_coeff @dihedral:OH_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-hydroxypyr - dihedral_coeff @dihedral:OH_CW_CS_HA 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-hydroxypyr - dihedral_coeff @dihedral:OH_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-hydroxypyr - dihedral_coeff @dihedral:OH_C~_N~_CT 2.300 6.089 0.0 0.0 # carbamates - dihedral_coeff @dihedral:OH_C~_N~_H~ 0.000 4.900 0.0 0.0 # carbamates - dihedral_coeff @dihedral:OH_P~_OH_HO 0.0 0.0 0.00 0.0 # phosphonates - dihedral_coeff @dihedral:OS_CO_OH_HO -1.257 -1.806 0.003 0.0 # hexopyranoses - dihedral_coeff @dihedral:OS_CP_CS_CS 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:OS_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:OS_CT_CT_OS -0.550 0.0 0.0 0.0 # polyethers, crown ethers - dihedral_coeff @dihedral:OS_CW_C!_NA 2.8 2.1 1.3 0.0 # biaryl_25 - dihedral_coeff @dihedral:OS_CW_CT_C~ 0.34 -0.27 0.63 0.0 # VHL_2 - dihedral_coeff @dihedral:OS_C~_N~_CT 2.300 6.089 0.0 0.0 # carbamates - dihedral_coeff @dihedral:OS_C~_N~_H~ 0.000 4.900 0.0 0.0 # carbamates - dihedral_coeff @dihedral:OS_C~_OS_CT 4.669 5.124 0.0000 0.0 # carbonates - tentative - dihedral_coeff @dihedral:OS_Si_OS_Si 0.000 0.000 0.000 0.0 # tentative - dihedral_coeff @dihedral:OY_SY_CM_CM 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:OY_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:OY_SY_OH_HO 0.75 0.0 0.0 0.0 # sulfonic acid 7/08 B3LYP - dihedral_coeff @dihedral:O~_C^_N^_CA 0.000 6.089 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:O~_C^_N^_CT 0.000 6.089 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:O~_C^_N^_CY 0.000 20.000 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:O~_C^_N^_H~ 0.000 4.900 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:O~_C~_C~_CT 0.000 0.500 0.000 0.0 # dicarbonyls Kahn & Bruice - dihedral_coeff @dihedral:O~_C~_C~_HC 0.000 0.200 0.000 0.0 # dicarbonyls BMC 8,1881(2000) - dihedral_coeff @dihedral:O~_C~_C~_O~ 1.60 3.20 0.0 0.0 # dicarbonyls " - dihedral_coeff @dihedral:O~_C~_NM_CT 0.000 4.900 0.000 0.0 # tert. amides 2/29/04 - dihedral_coeff @dihedral:O~_C~_N~_CA 0.000 6.089 0.000 0.0 # amides - dihedral_coeff @dihedral:O~_C~_N~_CM 0.000 6.089 0.000 0.0 # amides - dihedral_coeff @dihedral:O~_C~_N~_CT 0.000 6.089 0.000 0.0 # amides - dihedral_coeff @dihedral:O~_C~_N~_CY 0.000 6.089 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:O~_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides wlj 6/20/97 - dihedral_coeff @dihedral:O~_C~_N~_OH 0.000 6.603 0.000 0.0 # hydroxamic acids - dihedral_coeff @dihedral:O~_C~_OH_HO__1 0.000 5.500 0.00 0.0 # carboxylic acid - aliphatic - dihedral_coeff @dihedral:O~_C~_OH_HO__2 0.000 5.000 0.00 0.0 # benzoic acids - dihedral_coeff @dihedral:O~_C~_OS_CA 0.000 5.000 0.000 0.0 # phenyl acetate - dihedral_coeff @dihedral:O~_C~_OS_CT__1 0.000 5.124 0.0000 0.0 # esters - dihedral_coeff @dihedral:O~_C~_OS_CT__2 0.000 5.000 0.00 0.0 # benzoic esters - dihedral_coeff @dihedral:O~_P~_OH_HO 0.0 0.0 0.00 0.0 # phosphonates - dihedral_coeff @dihedral:O~_P~_OS_CA 0.0 0.0 0.00 0.0 # phosphonates - dihedral_coeff @dihedral:P~_OS_CT_HC 0.0 0.0 0.30 0.0 # phosphonates - dihedral_coeff @dihedral:S=_C~_N~_CA 0.000 6.500 0.000 0.0 # thioamides MP3/6-31+G** - dihedral_coeff @dihedral:S=_C~_N~_CM 0.000 6.500 0.000 0.0 # thioamides (Wiberg & Rush) - dihedral_coeff @dihedral:S=_C~_N~_CT 0.000 6.500 0.000 0.0 # thioamides fit to - dihedral_coeff @dihedral:S=_C~_N~_H~ -0.700 5.000 0.000 0.0 # thioamides wlj 01/00; 09/08 - dihedral_coeff @dihedral:S=_C~_OH_HO 0.000 5.500 0.00 0.0 # thioacids guess - dihedral_coeff @dihedral:S=_C~_OS_CT 0.000 5.000 0.000 0.0 # thioesters guess - dihedral_coeff @dihedral:SA_CP_CP_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:SA_CP_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:SA_CP_CS_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:SA_CP_CT_CT 0.0 0.26 0.1 0.0 # 2-alkyl thiophenes JT-R 2014/04 fit A - dihedral_coeff @dihedral:SA_CP_CT_HC 0.97 0.08 0.14 0.0 # 2-alkyl thiophenes JT-R 2014/04 fit A - dihedral_coeff @dihedral:SA_CP_CY_CY 0.0 -1.04 0.0 0.23 # 2-cyclopropyl thiophenes JT-R 2014/04 - dihedral_coeff @dihedral:SA_CP_CY_HC 1.19 0.0 0.40 0.0 # 2-cyclopropyl thiophenes JT-R 2014/04 - dihedral_coeff @dihedral:SA_CR_NB_CU 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:SA_CR_NB_CV 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:SA_CR_NT_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:SA_CR_NT_H~ 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:SA_CR_N~_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:SA_CR_N~_H~__1 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:SA_CR_N~_H~__2 0.0 2.133 0.0 0.0 # aniline-like - dihedral_coeff @dihedral:SA_CW_CU_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:SA_CW_CV_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:SA_CW_CW_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:SA_CW_N~_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:SA_CW_N~_H~ 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:SH_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro - dihedral_coeff @dihedral:SH_CW_CS_HA 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro - dihedral_coeff @dihedral:SH_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro - dihedral_coeff @dihedral:SY_CM_CM_CT 0.0 14.0 0.0 0.0 # vinyl sulfone - dihedral_coeff @dihedral:SY_CM_CM_HC 0.0 14.0 0.0 0.0 # vinyl sulfone - dihedral_coeff @dihedral:Si_CT_CT_HC 0.000 0.000 0.260 0.0 # silane 1-silapropane - dihedral_coeff @dihedral:Si_CT_CT_Si 5.200 -0.500 0.000 0.0 # silane - dihedral_coeff @dihedral:Si_OS_Si_CT 0.000 0.000 0.000 0.0 # tentative - dihedral_coeff @dihedral:S~_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:S~_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro - dihedral_coeff @dihedral:S~_CW_CS_HA 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro - dihedral_coeff @dihedral:S~_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro - } # (end of dihedral_coeffs) - - write_once("Data Dihedrals By Type") { - @dihedral:€€_€€_SY_OY @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* - @dihedral:€€_C£_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_C£_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_C€_Br_XB @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dBr*_i* @atom:*_b*_a*_dXB*_i* - @dihedral:€€_C€_Cl_XC @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dXC*_i* - @dihedral:€€_C€_I~_XI @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dI~*_i* @atom:*_b*_a*_dXI*_i* - @dihedral:€€_CA_CA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CA_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CB_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CB_CN_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCN*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CB_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CK_NA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CK_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CK_NC_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CM_CM_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CM_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CM_CU_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CM_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CR_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CR_NA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CR_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CR_NC_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CS_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CS_C~_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CW_CV_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CW_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CW_NA_€€__1 @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CW_NA_€€__2 @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CW_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CY_CY_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CY_C^_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CY_N^_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CY_S~_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CZ_CZ_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_C|_C|_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_C~_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NA_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NA_CN_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCN*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NA_CR_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NA_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NA_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NB_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NB_CR_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NB_CU_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NB_CV_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NB_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NC_CA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NC_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NC_CQ_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NC_CR_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* - 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@dihedral:C€_CS_CW_H€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dH?*_i* - @dihedral:C€_CS_CW_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:C€_CT_NA_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:C€_CT_N§_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:C€_CW_CV_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:C€_CW_CW_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:C€_NA_CB_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:C€_NA_CB_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:C€_NA_CW_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:C€_NA_CW_H€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dH?*_i* - @dihedral:C€_NB_CB_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:C€_NC_CA_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:C€_NC_CB_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:C€_NC_CB_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:C€_NC_CQ_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:C€_N^_CT_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:C€_N~_CQ_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:H€_CT_NA_C€ @atom:*_b*_a*_dH?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:H€_CT_N§_C€ @atom:*_b*_a*_dH?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:H€_CW_CW_C€ @atom:*_b*_a*_dH?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:N€_CA_CA_N€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:N€_CA_CB_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:N€_CA_CB_N€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:N€_CB_CB_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:N€_CB_CB_N€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:N€_CR_CS_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:N€_CR_CW_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:N€_CR_NA_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:N€_CR_NB_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:N€_CW_CW_N€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:N€_C~_CB_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:N€_C~_CB_N€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:N€_NA_CW_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:N€_NA_CW_H€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dH?*_i* - @dihedral:O€_CA_CA_N€ @atom:*_b*_a*_dO?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:O€_CA_CA_O€ @atom:*_b*_a*_dO?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:S€_CA_CA_S€ @atom:*_b*_a*_dS?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dS?*_i* - @dihedral:C€_CA_SH_HS @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* - @dihedral:C€_CW_CV_HA @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:C€_CW_CW_HA @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:C€_NA_CT_CT__1 @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C€_NA_CT_CT__2 @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C€_NA_CT_OS__1 @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:C€_NA_CT_OS__2 @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:C€_NC_CQ_HA @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:C€_N^_CT_HC @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C€_N~_CQ_HA @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:C€_N§_CT_CT @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C€_N§_CT_OS @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:H€_CW_CW_HA @atom:*_b*_a*_dH?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:N€_CA_N2_H~ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:N€_CA_NT_H~ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:N€_CA_SH_HS @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* - @dihedral:N€_CR_SA_CW @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* - 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@dihedral:HC_CT_CK_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_d??*_i* - @dihedral:HC_CT_CP_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_d??*_i* - @dihedral:HC_CT_CQ_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_d??*_i* - @dihedral:HC_CT_CR_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* - @dihedral:HC_CT_CS_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* - @dihedral:HC_CT_CU_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* - @dihedral:HC_CT_CV_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_d??*_i* - @dihedral:HC_CT_CW_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* - @dihedral:H~_NA_CB_€€ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* - 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@dihedral:CA_CA_CT_O€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CM_C=_CT_O€ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CM_CM_CT_O€ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CS_CS_CS_N€ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:CT_C=_C~_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_CA_CA_N€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:CT_CA_CA_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_CA_CA_S€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dS?*_i* - @dihedral:CT_CM_CT_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_CM_C~_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_CT_CC_N€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCC*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:CT_CT_CO_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_CT_CT_O€__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_CT_CT_O€__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_C~_NC_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_OS_CT_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CW_CV_CS_C€ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:CW_CV_CS_N€ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:CZ_CM_CM_C€ @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:C~_CT_CT_S€ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS?*_i* - @dihedral:HA_C=_C=_C€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:HA_CA_CA_N€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:HA_CA_CA_O€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:HA_CA_CA_S€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dS?*_i* - @dihedral:HA_CM_C!_N€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:HA_CS_CW_C€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:HA_CS_CW_N€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:HA_CW_CV_C€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:HC_CM_CT_O€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:HC_CT_CC_N€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCC*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:HC_CT_OS_C€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:HC_CY_N^_C€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:HC_C~_NC_O€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:NA_CS_CS_C€ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:NA_CS_CS_N€ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:NB_CV_CS_C€ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:NB_CV_CS_N€ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:NC_C!_CU_C€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:NC_C!_CU_N€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:NC_CA_CB_O€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:NC_CS_CS_C€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:N~_CT_CT_S€ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS?*_i* - @dihedral:O2_P~_OS_C€ @atom:*_b*_a*_dO2*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:OS_CS_CS_C€ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:OS_CS_CS_N€ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:O~_C~_CB_C€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:O~_C~_CB_N€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:O~_C~_CR_N€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:O~_C~_CR_O€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:C!_C!_CA_NC @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:C!_C!_CM_C~ @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C!_C!_NC_CA @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:C!_C!_N~_C~ @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C!_CA_CA_HA @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:C!_CA_CA_NC @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:C2_C2_C2_Br @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:C2_C2_C2_C2 @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* - @dihedral:C2_C2_C2_F~ @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:C2_C2_OH_HO @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C2_CH_C2_C2 @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* - @dihedral:C2_CH_OH_HO @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C2_CT_C2_C2 @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* - @dihedral:C2_CT_OH_HO @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C3_C2_C2_Br @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:C3_C2_C2_C2 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* - @dihedral:C3_C2_C2_C3 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC3*_i* - @dihedral:C3_C2_C2_F~ @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:C3_C2_OH_HO @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C3_C2_OS_C2 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC2*_i* - @dihedral:C3_C2_OS_C3 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC3*_i* - @dihedral:C3_CH_OH_HO @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C3_CT_OH_HO @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C=_C!_C!_NC @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:C=_C!_CP_CS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:C=_C!_CP_S~ @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:C=_C!_CR_NA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:C=_C!_CR_NB @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:C=_C!_CS_CP @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:C=_C!_CS_CS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:C=_C!_CS_CW @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:C=_C!_CW_CS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:C=_C!_CW_NA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:C=_C!_CW_NS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* - @dihedral:C=_C!_CW_OS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:C=_C!_NX_CW @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:C=_C=_CT_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C=_CA_CA_CA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:C=_CA_CA_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C=_CA_CA_HA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:C=_CM_CT_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C=_CM_OS_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C=_CT_OH_HO @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C=_C|_C|_C= @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:C=_N=_C~_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C=_N=_C~_HC @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_C!_C!_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_C!_C!_NA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CA_C!_C!_NC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CA_C!_CA_NC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CA_C!_CP_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CA_C!_CP_S~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:CA_C!_CR_NA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CA_C!_CR_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CA_C!_CR_OA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:CA_C!_CR_SA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:CA_C!_CS_CP @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:CA_C!_CS_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CA_C!_CS_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CA_C!_CU_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CA_C!_CV_NB__1 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CA_C!_CV_NB__2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CA_C!_CW_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CA_C!_CW_NA__1 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CA_C!_CW_NA__2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CA_C!_CW_NS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* - @dihedral:CA_C!_CW_OS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CA_C!_CW_SA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:CA_C!_C~_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_C!_NA_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CA_C!_NA_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CA_C!_NC_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_C!_NX_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CA_C!_NX_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CA_C!_N~_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CA_C!_N~_C~__1 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CA_C!_N~_C~__2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CA_C=_CM_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_C=_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_CA_Br_XB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dBr*_i* @atom:*_b*_a*_dXB*_i* - @dihedral:CA_CA_C!_C! @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* - @dihedral:CA_CA_C!_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_CA_C!_NC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CA_CA_C=_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_CA_CA_Br @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:CA_CA_CA_C! @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* - @dihedral:CA_CA_CA_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_CA_CA_CB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:CA_CA_CA_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CA_CA_CA_CY @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:CA_CA_CA_Cl @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:CA_CA_CA_F~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:CA_CA_CA_HA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:CA_CA_CA_I~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dI~*_i* - @dihedral:CA_CA_CB_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_CA_CB_CB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:CA_CA_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_CA_CT_Br @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:CA_CA_CT_N~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CA_CA_CT_P~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* - @dihedral:CA_CA_Cl_XC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dXC*_i* - @dihedral:CA_CA_C|_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_CA_C~_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_CA_C~_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_CA_C~_N~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CA_CA_C~_OH @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CA_CA_C~_OS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CA_CA_C~_O~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CA_CA_I~_XI @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dI~*_i* @atom:*_b*_a*_dXI*_i* - @dihedral:CA_CA_N2_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CA_CA_NO_ON @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNO*_i* @atom:*_b*_a*_dON*_i* - @dihedral:CA_CA_NT_CQ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCQ*_i* - @dihedral:CA_CA_NT_CR @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:CA_CA_NT_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_CA_NT_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CA_CA_NT_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CA_CA_NZ_CZ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:CA_CA_N~_CQ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCQ*_i* - @dihedral:CA_CA_N~_CR @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:CA_CA_N~_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_CA_N~_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CA_CA_N~_C~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CA_CA_N~_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CA_CA_OS_C~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CA_CA_OS_P~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dP~*_i* - @dihedral:CA_CA_SH_HS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* - @dihedral:CA_CA_SY_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_CA_SY_N~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CA_CA_Si_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CA_CB_CA_CB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:CA_CB_CB_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_CM_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_CT_CT_C~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CA_CT_CT_N3 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* - @dihedral:CA_CT_CT_NT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* - @dihedral:CA_CT_C~_O~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CA_CT_OH_HO @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CA_CT_P~_O2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dO2*_i* - @dihedral:CA_CT_P~_OS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CA_CY_CY_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CA_CY_CY_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_CY_CY_CY @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:CA_C|_C|_C= @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:CA_C|_C|_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_C|_C|_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_C|_C|_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_C~_N~_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_C~_N~_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CA_C~_N~_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CA_C~_N~_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CA_C~_OH_HO @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CA_C~_OS_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_NC_CA_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_NC_CA_HA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:CA_NC_NC_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_NC_NC_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_NM_CT_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_N~_CT_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_OS_CA_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_SY_CM_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CA_SY_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_SY_OH_HO @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CB_CA_CB_CB @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:CB_CA_N2_H~ @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CB_CB_CB_CA @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CB_CB_CB_CB @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:CB_SY_CM_CM @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CB_SY_CM_HC @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CF_CF_CF_CF @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* - @dihedral:CF_CF_CF_F~ @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:CH_C2_C2_C2 @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* - @dihedral:CH_C2_C2_CH @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCH*_i* - @dihedral:CH_C2_OH_HO @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CK_NA_CT_CT__1 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CK_NA_CT_CT__2 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CK_NA_CT_OS @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CK_N§_CT_CT @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CK_N§_CT_OS__1 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CK_N§_CT_OS__2 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CM_C=_C=_CM @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CM_C=_C=_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CM_C=_C=_HC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CM_C=_CA_CA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CM_C=_CA_NC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CM_C=_C|_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CM_C=_C|_HC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CM_C=_C~_OH @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CM_C=_C~_O~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CM_CA_CA_HA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:CM_CM_CA_CA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CM_CM_CA_NC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CM_CM_CP_SA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:CM_CM_CT_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CM_CM_CT_F~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:CM_CM_CW_CS @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CM_CM_CW_NA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CM_CM_CW_OA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:CM_CM_CZ_CZ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:CM_CM_C~_NM @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* - @dihedral:CM_CM_C~_N~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CM_CM_C~_OH @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CM_CM_C~_O~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CM_CM_OS_CA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CM_CM_OS_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CM_CT_OH_HO @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CM_CY_CY_CY @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:CM_CZ_CZ_HC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CM_C~_N~_H~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CP_CS_CS_CP @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:CQ_N~_CT_CA @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CQ_N~_CT_CT @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CR_NA_CT_CT @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CR_NA_CT_C~ @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CR_NA_CT_OS @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CR_NB_CU_CW @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CR_NB_CV_CW @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CR_NB_CV_HA @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:CR_N§_CT_CT @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CR_N§_CT_OS @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CR_SA_CW_CV @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* - @dihedral:CS_CP_SA_CP @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:CS_CP_SH_HS @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* - @dihedral:CS_CS_C!_NA @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CS_CS_C~_N~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CS_CS_C~_O~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CS_CS_C~_S= @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dS=*_i* - @dihedral:CS_CW_C!_NA @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CS_CW_CT_CT @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CS_CW_CT_C~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CS_CW_C~_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CS_CW_C~_O~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CS_CW_NS_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CS_CW_NT_CT @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CS_CW_NT_H~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CS_CW_OA_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CS_CW_SH_HS @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* - @dihedral:CS_C~_N~_CA @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CS_C~_N~_CS @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CS_C~_N~_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CS_C~_N~_H~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_C2_C2_C2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* - @dihedral:CT_C=_C=_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CT_C=_C=_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_C=_C=_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_C=_C|_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CA_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_CA_CA_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CM_C=_C= @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:CT_CM_C=_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CM_C=_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_CM_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_CM_CM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CM_CM_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_CM_CM_OH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CT_CM_CM_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CT_CM_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CM_C°_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC°*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CT_CP_CS_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CT_CP_SA_CP @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:CT_CT_C+_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC+*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_C+_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC+*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_CT_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_CT_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CT_CT_CQ_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CT_CT_CT_Br @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:CT_CT_CT_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_CT_CT_CO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* - @dihedral:CT_CT_CT_CT__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_CT_CT__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_CT_CZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:CT_CT_CT_Cl @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:CT_CT_CT_C~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CT_CT_CT_C~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CT_CT_CT_C~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CT_CT_CT_C~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CT_CT_CT_F~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:CT_CT_CT_I~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dI~*_i* - @dihedral:CT_CT_CT_N3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* - @dihedral:CT_CT_CT_NT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* - @dihedral:CT_CT_CT_OH__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CT_CT_CT_OH__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CT_CT_CT_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CT_CT_CT_SH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* - @dihedral:CT_CT_CT_SY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* - @dihedral:CT_CT_CT_Si @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* - @dihedral:CT_CT_CT_S~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:CT_CT_CW_NA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CT_CT_CZ_CZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:CT_CT_C~_Br @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:CT_CT_C~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_C~_Cl @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:CT_CT_C~_F~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:CT_CT_C~_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_CT_C~_N~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CT_CT_C~_N~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CT_CT_C~_N~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CT_CT_C~_N~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CT_CT_C~_N~__5 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CT_CT_C~_O2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO2*_i* - @dihedral:CT_CT_C~_OH__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CT_CT_C~_OH__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CT_CT_C~_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CT_CT_C~_O~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CT_CT_C~_O~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CT_CT_C~_O~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CT_CT_C~_O~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CT_CT_C~_O~__5 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CT_CT_C~_O~__6 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CT_CT_C~_O~__7 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CT_CT_N2_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_CT_N2_H3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH3*_i* - @dihedral:CT_CT_N2_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_N3_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_N3_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_NC_NZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNZ*_i* - @dihedral:CT_CT_NM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_NO_ON @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNO*_i* @atom:*_b*_a*_dON*_i* - @dihedral:CT_CT_NT_H~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_NT_H~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_NT_H~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_NT_H~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_NT_H~__5 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_N~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_N~_SY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* - @dihedral:CT_CT_OH_HO__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CT_CT_OH_HO__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CT_CT_OS_C~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CT_CT_OS_P~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dP~*_i* - @dihedral:CT_CT_P+_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP+*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_SH_HS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* - @dihedral:CT_CT_SY_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_SY_OY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* - @dihedral:CT_CT_Si_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_Si_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_S~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_S~_S~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:CT_CW_OA_CW @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CT_CY_CM_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CT_CY_CY_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CY_CY_CY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:CT_CZ_CZ_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CT_CZ_CZ_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CZ_CZ_C| @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dC|*_i* - @dihedral:CT_C|_C=_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_C|_C=_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_C|_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_C|_C|_C= @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:CT_C|_C|_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_C~_C=_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CT_C~_C~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_C~_NC_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_C~_NM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_C~_N~_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_C~_N~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_C~_N~_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_C~_N~_OH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CT_C~_OH_HO__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CT_C~_OH_HO__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CT_C~_OS_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_C~_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_N2_CA_N2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* - @dihedral:CT_N2_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_N3_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_NC_NC_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NC_NZ_NZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dNZ*_i* - @dihedral:CT_NM_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NM_CT_C~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CT_NM_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_NS_CW_C! @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* - @dihedral:CT_NS_CW_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CT_NT_CP_SA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:CT_NT_CT_CT__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NT_CT_CT__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NT_CT_CT__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NT_CT_CT__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NT_NT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NT_NT_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_NT_OH_HO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CT_NT_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NY_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CT_N~_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_N~_CT_C~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CT_N~_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_N~_SY_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_OS_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_OS_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CT_OS_CM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_OS_CO_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_OS_CO_OH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CT_OS_CO_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CT_OS_CP_SA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:CT_OS_CQ_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CT_OS_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_OS_CW_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CT_OS_CW_NA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CT_P~_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_SY_CM_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CT_SY_CM_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_SY_OH_HO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CT_Si_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_Si_OH_HO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CT_Si_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_Si_Si_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_Si_Si_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_S~_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_S~_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CT_S~_CP_SA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:CT_S~_CQ_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CT_S~_CW_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CT_S~_CW_NA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CT_S~_S~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CU_CW_OA_CR @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:CU_CW_SA_CR @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:CW_CS_C!_NA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CW_CS_CB_CB @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:CW_CS_CS_CW @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CW_CS_C~_N~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CW_CS_C~_O~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CW_CS_C~_S= @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dS=*_i* - @dihedral:CW_CU_C!_CA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CW_CV_CT_C~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CW_CW_N~_C~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CW_C~_N~_CA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CW_C~_N~_CS @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CW_C~_N~_CW @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CW_NA_CT_C~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CW_NA_CW_C! @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* - @dihedral:CW_NA_CW_CS @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CW_NX_C!_NA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CW_OA_CR_NB @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CW_OA_CW_OS @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CW_OA_CW_S~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:CW_SA_CR_NB @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CY_CA_CA_HA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:CY_CW_OA_CW @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CY_CY_CA_CA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CY_CY_CA_NC @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CY_CY_CM_CM @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CY_CY_CW_CS @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CY_CY_CW_OA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:CY_CY_CY_CY @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:CY_CY_C^_N^ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* - @dihedral:CY_CY_C^_O~ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CY_CY_N~_H~ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CY_C^_N^_CA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CY_C^_N^_CT @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CY_C^_N^_CY @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:CY_C^_N^_H~ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CY_N~_CT_CT @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CZ_CM_CM_CT @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CZ_CM_CM_HC @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CZ_CZ_CM_CT @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CZ_CZ_CM_HC @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C^_CY_N~_H~ @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:Cl_CM_CM_Cl @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:Cl_CM_CM_HC @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:Cl_CT_CA_CA @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:Cl_CT_CT_Cl @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:Cl_CT_C~_N~ @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:Cl_CT_C~_O~ @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:C|_C!_C!_NC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:C|_C!_CP_CS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:C|_C!_CP_S~ @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:C|_C!_CR_NA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:C|_C!_CR_NB @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:C|_C!_CS_CP @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:C|_C!_CS_CS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:C|_C!_CS_CW @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:C|_C!_CW_CS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:C|_C!_CW_NA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:C|_C!_CW_NS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* - @dihedral:C|_C!_CW_OS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:C|_C!_NX_CW @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:C|_C=_CM_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C|_C=_CM_HC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C|_CA_CA_CA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:C|_CA_CA_HA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:C|_C|_C=_CM @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:C|_C|_C=_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C|_C|_C=_HC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C|_C|_CA_CA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:C|_C|_CT_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C|_C|_C|_C= @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:C|_C|_C|_CA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:C|_C|_C|_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C|_C|_C|_C| @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* - @dihedral:C|_C|_C|_HC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C|_C|_C~_OH @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:C|_C|_C~_O~ @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:C~_C=_C=_C~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C~_C=_CM_N~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:C~_CM_CM_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C~_CM_CM_N~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:C~_CT_CT_CA @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:C~_CT_CT_CT__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__3 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__4 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__5 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__6 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__7 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__8 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__9 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CV @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* - @dihedral:C~_CT_CT_CW @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:C~_CT_CT_CX @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCX*_i* - @dihedral:C~_CT_CT_C~__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C~_CT_CT_C~__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C~_CT_CT_C~__3 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C~_CT_CT_C~__4 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C~_CT_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C~_CT_CT_OH @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:C~_C~_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C~_C~_N~_CT @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_C~_OH_HO @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C~_N=_C=_CM @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:C~_NC_OH_HO @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C~_NC_OS_CT @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_NM_CT_CT @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_NM_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C~_N~_CT_CT__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_N~_CT_CT__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_N~_CT_CT__3 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_N~_CT_C~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C~_N~_CT_HC__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C~_N~_CT_HC__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C~_N~_CY_CY__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:C~_N~_CY_CY__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:C~_N~_CY_C^ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* - @dihedral:C~_N~_OH_HO @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C~_OS_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:F~_CF_CF_F~ @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:F~_CT_CA_CA @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:F~_CT_CT_Cl @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:F~_CT_CT_F~ @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:F~_CT_CT_HC @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:F~_CT_CT_OH @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:H3_N3_CA_CA @atom:*_b*_a*_dH3*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:H3_N3_CT_HC @atom:*_b*_a*_dH3*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HA_CA_C!_C! @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* - @dihedral:HA_CA_C!_CA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HA_CA_CA_Br @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:HA_CA_CA_CB @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:HA_CA_CA_CT @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HA_CA_CA_Cl @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:HA_CA_CA_F~ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:HA_CA_CA_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:HA_CA_CA_I~ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dI~*_i* - @dihedral:HA_CA_CA_NT @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* - @dihedral:HA_CA_CB_CA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HA_CA_CB_CB @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:HA_CA_CU_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:HA_CM_C!_N~ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:HA_CP_CS_CS @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:HA_CP_SA_CP @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:HA_CS_CP_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:HA_CS_CS_CP @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:HA_CS_CS_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:HA_CS_CS_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:HA_CS_CW_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:HA_CW_CS_CS @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:HA_CW_CV_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:HA_CW_CW_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:HA_CW_NA_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:HA_CW_NS_CT @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HA_CW_NS_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:HA_CW_OA_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:HA_CW_SA_CR @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:HC_C=_C=_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_C=_CA_NC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:HC_C=_CP_SA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:HC_C=_C|_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_C=_C|_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_C=_N=_C~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:HC_CM_C=_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:HC_CM_C=_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CM_C=_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_CM_CA_NC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:HC_CM_CM_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_CM_CM_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:HC_CM_CM_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:HC_CM_CP_SA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:HC_CM_CT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CM_CT_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_CM_C~_NM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* - @dihedral:HC_CM_C~_N~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:HC_CM_C~_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:HC_CM_C°_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC°*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HC_CM_OS_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CO_CA_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CO_CT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CO_OS_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_C=_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:HC_CT_C=_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HC_CT_C=_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* - @dihedral:HC_CT_CA_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_CM_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:HC_CT_CM_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HC_CT_CM_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_CM_C° @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC°*_i* - @dihedral:HC_CT_CO_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:HC_CT_CT_Br @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:HC_CT_CT_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_CT_CK @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCK*_i* - @dihedral:HC_CT_CT_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HC_CT_CT_CO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* - @dihedral:HC_CT_CT_CQ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCQ*_i* - @dihedral:HC_CT_CT_CR @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:HC_CT_CT_CS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:HC_CT_CT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_CT_CU @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCU*_i* - @dihedral:HC_CT_CT_CV @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* - @dihedral:HC_CT_CT_CW @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:HC_CT_CT_CZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:HC_CT_CT_Cl @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:HC_CT_CT_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* - @dihedral:HC_CT_CT_C~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:HC_CT_CT_C⟮ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC⟮*_i* - @dihedral:HC_CT_CT_F~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:HC_CT_CT_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_CT_CT_I~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dI~*_i* - @dihedral:HC_CT_CT_N2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* - @dihedral:HC_CT_CT_N3 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* - @dihedral:HC_CT_CT_NO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNO*_i* - @dihedral:HC_CT_CT_NT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* - @dihedral:HC_CT_CT_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:HC_CT_CT_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:HC_CT_CT_P+ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP+*_i* - @dihedral:HC_CT_CT_SH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* - @dihedral:HC_CT_CT_SY__1 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* - @dihedral:HC_CT_CT_SY__2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* - @dihedral:HC_CT_CT_S~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:HC_CT_CW_OA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:HC_CT_CY_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_CY_CY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:HC_CT_CZ_CZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:HC_CT_C|_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_C|_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* - @dihedral:HC_CT_C~_Br @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:HC_CT_C~_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_C~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_C~_Cl @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:HC_CT_C~_F~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:HC_CT_C~_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_CT_C~_NM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* - @dihedral:HC_CT_C~_N~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:HC_CT_C~_O2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO2*_i* - @dihedral:HC_CT_C~_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:HC_CT_C~_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:HC_CT_C~_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:HC_CT_C~_S= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dS=*_i* - @dihedral:HC_CT_N2_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_N2_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_CT_N3_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_N3_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_N3_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_CT_NO_ON @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNO*_i* @atom:*_b*_a*_dON*_i* - @dihedral:HC_CT_NS_CW @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:HC_CT_NT_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_NT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_NT_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_CT_NZ_CZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:HC_CT_N~_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_CT_N~_SY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* - @dihedral:HC_CT_OH_HO__1 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:HC_CT_OH_HO__2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:HC_CT_OH_HO__3 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:HC_CT_OS_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_OS_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HC_CT_OS_CO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* - @dihedral:HC_CT_OS_Si @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* - @dihedral:HC_CT_P+_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP+*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_P~_O2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dO2*_i* - @dihedral:HC_CT_P~_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:HC_CT_SH_HS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* - @dihedral:HC_CT_SY_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_SY_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_SY_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:HC_CT_SY_OY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* - @dihedral:HC_CT_Si_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_CT_Si_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:HC_CT_Si_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:HC_CT_Si_Si @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* - @dihedral:HC_CT_S~_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_S~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_S~_S~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:HC_CY_CA_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CY_CA_NC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:HC_CY_CM_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HC_CY_CM_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_CY_CW_NA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:HC_CY_CW_OA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:HC_CY_CY_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CY_CY_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HC_CY_CY_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CY_CY_CW @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:HC_CY_CY_CY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:HC_CY_CY_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_CY_C^_N^ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* - @dihedral:HC_CY_C^_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:HC_CY_C^_SA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:HC_CY_N~_C~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:HC_CY_N~_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_CZ_CZ_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CZ_CZ_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dC|*_i* - @dihedral:HC_C|_CT_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_C|_C|_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:HC_C|_C|_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_C|_C|_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_C~_C~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_C~_C~_HC__1 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_C~_C~_HC__2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_C~_C~_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:HC_C~_NC_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_C~_N~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_C~_N~_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_C~_OH_HO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:HC_C~_OS_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_NC_NZ_NZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dNZ*_i* - @dihedral:HO_OH_CA_CA @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HO_OH_CA_NC @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:HO_OH_CM_CM @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HO_OH_CP_CS @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:HO_OH_CP_SA @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:HO_OH_CT_CT @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HO_OH_CW_CS @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:HO_OH_CW_NA @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:HS_SH_CP_SA @atom:*_b*_a*_dHS*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:HS_SH_CW_NA @atom:*_b*_a*_dHS*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:HS_SH_CW_OA @atom:*_b*_a*_dHS*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:H~_N2_CA_CA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:H~_N2_CA_N2 @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* - @dihedral:H~_N2_CR_NA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:H~_NA_CW_C! @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* - @dihedral:H~_NA_CW_CS @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:H~_NA_CW_HA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:H~_NT_CP_SA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:H~_NT_CW_OA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:H~_NT_NT_H~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:H~_NT_OH_HO @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:H~_NT_OS_CT @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:H~_N~_CT_CT @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:H~_N~_CT_C~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:H~_N~_C~_C~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:H~_N~_OH_HO @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:H~_N~_SY_CA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:H~_Si_OH_HO @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:H~_Si_OS_CT @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:H~_Si_Si_H~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:LP_NB_CR_NA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:LP_NB_CV_CW @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:LP_NB_NA_CW @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:LP_NC_CA_CA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:LP_NC_CA_HA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:LP_NC_CB_CA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:LP_NC_NC_CA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:N2_CA_CA_CA @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:N=_C=_CM_HC @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:NA_C!_CP_CS @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:NA_C!_CP_S~ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:NA_C!_CR_NA @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:NA_C!_CR_NB @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:NA_C!_CS_CP @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:NA_C!_CW_NA @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:NA_C!_CW_NS @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* - @dihedral:NA_CR_C~_CR @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:NA_CR_C~_O~ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:NA_CW_CT_HC @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:NA_CW_CY_CY @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:NA_CW_NT_CT @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:NA_CW_NT_H~ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:NB_CR_C~_CR @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:NB_CR_C~_O~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:NB_CR_N3_CA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:NB_CR_N3_CT @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:NB_CR_NT_CA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:NB_CR_NT_H~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:NB_CR_N~_CA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:NB_CR_N~_CT @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:NB_CR_N~_H~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:NB_CU_CW_HA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:NB_CU_CW_OA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:NB_CU_CW_SA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:NB_CV_CT_C~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:NB_CV_CW_HA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:NB_CV_CW_OA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:NB_CV_CW_SA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:NC_C!_C!_NA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:NC_C!_C!_NC @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:NC_C!_CA_HA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:NC_C!_CB_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:NC_C!_CP_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:NC_C!_CP_S~ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:NC_C!_CR_NA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:NC_C!_CR_NB @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:NC_C!_CS_CP @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:NC_C!_CS_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:NC_C!_CS_CW @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:NC_C!_CV_NB @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:NC_C!_CW_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:NC_C!_CW_NA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:NC_C!_CW_NS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* - @dihedral:NC_C!_CW_OS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:NC_C!_NX_CW @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:NC_C!_N~_CM @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:NC_C!_N~_C~ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:NC_CA_CT_HC @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:NC_CA_NT_CT @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:NC_CA_NT_H~ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:NC_CA_OS_CA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:NC_C~_N~_CA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:NE_CT_CT_CT @atom:*_b*_a*_dNE*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:NM_CT_CT_CT @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:NM_CT_CT_HC @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:NT_CT_CT_Cl @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:NT_CT_CT_NT @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* - @dihedral:NT_CT_CT_OH @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:NT_CT_C~_OH @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:NT_CW_NA_CW @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:NT_CW_NA_H~ @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:NT_CW_OA_CW @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:N~_CT_CT_CA @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:N~_CT_CT_CT__1 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_CT_CT_CT__2 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_CT_CT_CT__3 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_CT_CT_CT__4 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_CT_CT_CT__5 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_CT_CT_CT__6 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_CT_CT_CT__7 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_CT_CT_CV @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* - @dihedral:N~_CT_CT_CW @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:N~_CT_CT_CX @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCX*_i* - @dihedral:N~_CT_CT_C~__1 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:N~_CT_CT_C~__2 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:N~_CT_CT_C~__3 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:N~_CT_CT_HC @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:N~_CT_CT_OH @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:N~_CT_C~_N~__1 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:N~_CT_C~_N~__2 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:N~_CT_C~_O~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:N~_C~_C~_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_C~_C~_HC @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:N~_C~_C~_O~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:N~_C~_NC_CA @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:N~_C~_NC_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_C~_NC_CZ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:N~_C~_NC_H~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:N~_C~_N~_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_C~_N~_C~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:N~_C~_N~_H~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:N~_C~_OH_HO @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:N~_C~_OS_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O2_P~_OS_CT__1 @atom:*_b*_a*_dO2*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O2_P~_OS_CT__2 @atom:*_b*_a*_dO2*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OA_CR_NB_CU @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* - @dihedral:OA_CR_N~_CA @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:OA_CR_N~_H~__1 @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:OA_CR_N~_H~__2 @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:OA_CW_CS_CS @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:OA_CW_CS_HA @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:OA_CW_CT_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OA_CW_C~_CW @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:OA_CW_C~_O~ @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:OA_CW_NT_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OA_CW_N~_CA @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:OA_CW_N~_H~ @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:OA_CW_OH_HO @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:OA_CW_OS_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OA_CW_S~_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OH_CT_CT_OH__1 @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:OH_CT_CT_OH__2 @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:OH_CT_CT_OH__3 @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:OH_CT_CT_OS @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:OH_CW_CS_CS @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:OH_CW_CS_HA @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:OH_CW_NA_CW @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:OH_C~_N~_CT @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OH_C~_N~_H~ @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:OH_P~_OH_HO @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:OS_CO_OH_HO @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:OS_CP_CS_CS @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:OS_CP_SA_CP @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:OS_CT_CT_OS @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:OS_CW_C!_NA @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:OS_CW_CT_C~ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:OS_C~_N~_CT @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OS_C~_N~_H~ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:OS_C~_OS_CT @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OS_Si_OS_Si @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* - @dihedral:OY_SY_CM_CM @atom:*_b*_a*_dOY*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:OY_SY_CM_HC @atom:*_b*_a*_dOY*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:OY_SY_OH_HO @atom:*_b*_a*_dOY*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:O~_C^_N^_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:O~_C^_N^_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O~_C^_N^_CY @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:O~_C^_N^_H~ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:O~_C~_C~_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O~_C~_C~_HC @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:O~_C~_C~_O~ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:O~_C~_NM_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O~_C~_N~_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:O~_C~_N~_CM @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:O~_C~_N~_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O~_C~_N~_CY @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:O~_C~_N~_H~ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:O~_C~_N~_OH @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:O~_C~_OH_HO__1 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:O~_C~_OH_HO__2 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:O~_C~_OS_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:O~_C~_OS_CT__1 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O~_C~_OS_CT__2 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O~_P~_OH_HO @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:O~_P~_OS_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:P~_OS_CT_HC @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:S=_C~_N~_CA @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:S=_C~_N~_CM @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:S=_C~_N~_CT @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:S=_C~_N~_H~ @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:S=_C~_OH_HO @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:S=_C~_OS_CT @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:SA_CP_CP_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:SA_CP_CS_CS @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:SA_CP_CS_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:SA_CP_CT_CT @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:SA_CP_CT_HC @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:SA_CP_CY_CY @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:SA_CP_CY_HC @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:SA_CR_NB_CU @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* - @dihedral:SA_CR_NB_CV @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* - @dihedral:SA_CR_NT_CA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:SA_CR_NT_H~ @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:SA_CR_N~_CA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:SA_CR_N~_H~__1 @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:SA_CR_N~_H~__2 @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:SA_CW_CU_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:SA_CW_CV_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:SA_CW_CW_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:SA_CW_N~_CA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:SA_CW_N~_H~ @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:SH_CW_CS_CS @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:SH_CW_CS_HA @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:SH_CW_NA_CW @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:SY_CM_CM_CT @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:SY_CM_CM_HC @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:Si_CT_CT_HC @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:Si_CT_CT_Si @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* - @dihedral:Si_OS_Si_CT @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:S~_CP_SA_CP @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:S~_CW_CS_CS @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:S~_CW_CS_HA @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:S~_CW_NA_CW @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* - } # (end of dihedrals by type) - - - # ---------- Improper Interactions: ---------- - # https://docs.lammps.org/dihedral_opls.html - # https://docs.lammps.org/improper_cvff.html - # https://docs.lammps.org/improper_harmonic.html - # Syntax: - # improper_coeff ImproperTypeName parameters - - - write_once("In Settings") { - improper_coeff @improper:CM_CT_CM_CT -4.0000 -1 2 # allenes improper - improper_coeff @improper:CM_CT_CM_HC -4.0000 -1 2 # allenes improper - improper_coeff @improper:CM_HC_CM_CT -4.0000 -1 2 # allenes improper - improper_coeff @improper:CM_HC_CM_HC -4.0000 -1 2 # allenes improper - improper_coeff @improper:O~_C~_X~_Y~ 10.5000 -1 2 # improper torsion - improper_coeff @improper:Z~_CA_X~_Y~ 2.5000 -1 2 # improper torsion 9/08 was 2.2 - improper_coeff @improper:Z~_CM_X~_Y~ 15.0000 -1 2 # improper torsion - improper_coeff @improper:Z~_N~_X~_Y~ 2.5000 -1 2 # improper torsion 9/08 was 2.0 - } # (end of improper_coeffs) - - write_once("Data Impropers By Type (opls_imp.py)") { - @improper:CM_CT_CM_CT @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* - @improper:CM_CT_CM_HC @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* - @improper:CM_HC_CM_CT @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* - @improper:CM_HC_CM_HC @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* - @improper:O~_C~_X~_Y~ @atom:*_b*_a*_d*_iO~* @atom:*_b*_a*_d*_iC~* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* - @improper:Z~_CA_X~_Y~ @atom:*_b*_a*_d*_iZ~* @atom:*_b*_a*_d*_iCA* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* - @improper:Z~_CM_X~_Y~ @atom:*_b*_a*_d*_iZ~* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* - @improper:Z~_N~_X~_Y~ @atom:*_b*_a*_d*_iZ~* @atom:*_b*_a*_d*_iN~* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* - } # (end of impropers by type) - - - # LAMMPS supports many different kinds of bonded and non-bonded - # interactions which can be selected at run time. Eventually - # we must inform LAMMPS which of them we will need. We specify - # this in the "In Init" section: - - write_once("In Init") { - units real - atom_style full - bond_style harmonic - angle_style harmonic - dihedral_style opls - improper_style cvff #("harmonic" also works but coeffs should be 2x larger) - # NOTE: in the original oplsaa.lt file the pair style was - # lj/cut/coul/long 11.0 11.0 - # but with an accompanying note stating that OPLSAA/M (2015) - # uses a different pair style, the one used here - # (as I trusted the original author) - pair_style lj/charmm/coul/long 9.0 11.0 - pair_modify mix geometric - special_bonds lj/coul 0.0 0.0 0.5 - kspace_style pppm 0.0001 - } #end of init parameters - -} diff --git a/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/benzene.lt b/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/benzene.lt index 0d09b80..04c48b5 100644 --- a/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/benzene.lt +++ b/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/benzene.lt @@ -3,8 +3,8 @@ import "oplsaa.lt" # The "oplsaa.lt" file contains force-field parameters, atom type definitions, # partial charges, masses and bond-angle rules for the atoms in your system. # Note: -# Atom type @atom:145 corresponds to "Benzene C" -# Atom type @atom:146 corresponds to "Benzene H" +# Atom type @atom:145 corresponds to "C - CA | Benzene C" +# Atom type @atom:146 corresponds to "H - HA | Benzene H" @@ -13,18 +13,18 @@ Benzene inherits OPLSAA { # atom-id mol-id atom-type charge X Y Z # comment write("Data Atoms") { - $atom:c1 $mol @atom:145 0.00 -0.739 1.189 -0.00733 # @atom:145 <--> Benzene C - $atom:c2 $mol @atom:145 0.00 0.614 1.208 0.35167 # @atom:145 <--> Benzene C - $atom:c3 $mol @atom:145 0.00 1.353 0.019 0.35867 # @atom:145 <--> Benzene C - $atom:c4 $mol @atom:145 0.00 0.739 -1.189 0.00667 # @atom:145 <--> Benzene C - $atom:c5 $mol @atom:145 0.00 -0.614 -1.208 -0.35133 # @atom:145 <--> Benzene C - $atom:c6 $mol @atom:145 0.00 -1.353 -0.019 -0.35833 # @atom:145 <--> Benzene C - $atom:h1 $mol @atom:146 0.00 -1.309 2.106 -0.01233 # @atom:146 <--> Benzene H - $atom:h2 $mol @atom:146 0.00 1.088 2.14 0.62267 # @atom:146 <--> Benzene H - $atom:h3 $mol @atom:146 0.00 2.397 0.034 0.63467 # @atom:146 <--> Benzene H - $atom:h4 $mol @atom:146 0.00 1.309 -2.106 0.01267 # @atom:146 <--> Benzene H - $atom:h5 $mol @atom:146 0.00 -1.088 -2.14 -0.62233 # @atom:146 <--> Benzene H - $atom:h6 $mol @atom:146 0.00 -2.397 -0.034 -0.63533 # @atom:146 <--> Benzene H + $atom:c1 $mol @atom:145 0.00 -0.739 1.189 -0.00733 # @atom:145 --> C - CA | Benzene C + $atom:c2 $mol @atom:145 0.00 0.614 1.208 0.35167 # @atom:145 --> C - CA | Benzene C + $atom:c3 $mol @atom:145 0.00 1.353 0.019 0.35867 # @atom:145 --> C - CA | Benzene C + $atom:c4 $mol @atom:145 0.00 0.739 -1.189 0.00667 # @atom:145 --> C - CA | Benzene C + $atom:c5 $mol @atom:145 0.00 -0.614 -1.208 -0.35133 # @atom:145 --> C - CA | Benzene C + $atom:c6 $mol @atom:145 0.00 -1.353 -0.019 -0.35833 # @atom:145 --> C - CA | Benzene C + $atom:h1 $mol @atom:146 0.00 -1.309 2.106 -0.01233 # @atom:146 --> H - HA | Benzene H + $atom:h2 $mol @atom:146 0.00 1.088 2.14 0.62267 # @atom:146 --> H - HA | Benzene H + $atom:h3 $mol @atom:146 0.00 2.397 0.034 0.63467 # @atom:146 --> H - HA | Benzene H + $atom:h4 $mol @atom:146 0.00 1.309 -2.106 0.01267 # @atom:146 --> H - HA | Benzene H + $atom:h5 $mol @atom:146 0.00 -1.088 -2.14 -0.62233 # @atom:146 --> H - HA | Benzene H + $atom:h6 $mol @atom:146 0.00 -2.397 -0.034 -0.63533 # @atom:146 --> H - HA | Benzene H } # Note: You don't have to specify the charge in this example because we are diff --git a/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/ethylene.lt b/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/ethylene.lt index db9ba12..d73cbd4 100644 --- a/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/ethylene.lt +++ b/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/ethylene.lt @@ -3,8 +3,8 @@ import "oplsaa.lt" # The "oplsaa.lt" file contains force-field parameters, atom type definitions, # partial charges, masses and bond-angle rules for the atoms in your system. # Note: -# Atom type 143 corresponds to "alkene C (H2-C=)" -# Atom type 144 corresponds to "alkene H (H-C=)" +# Atom type 143 corresponds to "C - CM | alkene C (H2-C=)" +# Atom type 144 corresponds to "H - HC | alkene H (H-C=)" @@ -13,12 +13,12 @@ Ethylene inherits OPLSAA { # atom-id mol-id atom-type charge X Y Z # comment write('Data Atoms') { - $atom:c1 $mol @atom:143 0.0 -0.6695 0.00000 0.0 #143->"alkene C (H2-C=)" - $atom:c2 $mol @atom:143 0.0 0.6695 0.00000 0.0 #143->"alkene C (H2-C=)" - $atom:h11 $mol @atom:144 0.0 -1.23422 -0.85446 0.0 #144->"alkene H (H-C=)" - $atom:h12 $mol @atom:144 0.0 -1.23422 0.85446 0.0 #144->"alkene H (H-C=)" - $atom:h21 $mol @atom:144 0.0 1.23422 -0.85446 0.0 #144->"alkene H (H-C=)" - $atom:h22 $mol @atom:144 0.0 1.23422 0.85446 0.0 #144->"alkene H (H-C=)" + $atom:c1 $mol @atom:143 0.0 -0.6695 0.00000 0.0 #143->"C - CM | alkene C (H2-C=)" + $atom:c2 $mol @atom:143 0.0 0.6695 0.00000 0.0 #143->"C - CM | alkene C (H2-C=)" + $atom:h11 $mol @atom:144 0.0 -1.23422 -0.85446 0.0 #144->"H - HC | alkene H (H-C=)" + $atom:h12 $mol @atom:144 0.0 -1.23422 0.85446 0.0 #144->"H - HC | alkene H (H-C=)" + $atom:h21 $mol @atom:144 0.0 1.23422 -0.85446 0.0 #144->"H - HC | alkene H (H-C=)" + $atom:h22 $mol @atom:144 0.0 1.23422 0.85446 0.0 #144->"H - HC | alkene H (H-C=)" } # Note: You don't have to specify the charge in this example because we are diff --git a/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa.lt b/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa.lt deleted file mode 100644 index 2fb0f19..0000000 --- a/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa.lt +++ /dev/null @@ -1,10381 +0,0 @@ -# This file was generated automatically using: -# oplsaa2lt.py --name OPLSAA --out oplsaa.lt --par ../oplsaa2023_original_format/Jorgensen_et_al-2023-The_Journal_of_Physical_Chemistry_B.sup-2.par --sb ../oplsaa2023_original_format/Jorgensen_et_al-2023-The_Journal_of_Physical_Chemistry_B.sup-3.sb - -# This file contains OPLSAA parameters and rules for creating angle, dihedral, -# and improper interactions according to OPLSAA conventions. -# (By default, this information in this file comes from this paper: -# https://pubs.acs.org/doi/suppl/10.1021/acs.jpcb.3c06602 -# However that might not be true if custom "oplsaa.par" and "oplsaa.sb" -# files were used when generating this file.) -# -# USAGE: You can create molecules using this force-field this way: -# -# import "oplsaa.lt" -# -# MyMolecule inherits OPLSAA { -# # atom-id mol-id atom-type charge X Y Z -# write('Data Atoms') { -# $atom:c1 $mol @atom:143 0.00 -0.6695 0.00000 0.000 -# $atom:h11 $mol @atom:144 0.00 -1.23422 -0.85446 0.000 -# : -# } -# } -# -# The atom charge in your molecule definition are ignored here and can be set -# to 0.0. (Charges will be assigned later according to the force field rules.) -# Responsibility for choosing the atom types (eg "@atom:143", "@atom:144") falls -# on the user. You must select the type of each atom in the molecule carefully -# by looking at the description in the "In Charges" section of this file -# (see below), and looking for a reasonable match. If your simulation is -# non-neutral, or moltemplate complains that you have missing bond, angle, or -# dihedral types, this means at least one of your atom types is incorrect. - - -OPLSAA { - - # Below we will use lammps "set" command to assign atom charges - # by atom type. https://docs.lammps.org/set.html - - # NOTE1: the commented blocks that you'll find are copied as found in the - # original FF-file, so they don't respect the format/syntax used here - # (I thought some of them could be useful anyway, so I kept them here) - - # NOTE2: I tried to maintain the same two-letter 'general' types as from - # the original FF file. However, some changes had to be made to comply - # to the inner functioning of moltemplate. Such changes were: - # - # C: --> C° - # C$ --> C^ - # N$ --> N^ - # O$ --> O^ - # C# --> C| - # N* --> N§ - # C(O) --> C⟮ - - # NOTE3: The original FF file had types for different water models, - # but it was missing the relevant bonded interactions; therefore, I - # skipped the water types from the original FF, and hardcoded some simple - # water models, with the relevant bonded parameters - - # NOTE4: Water TIP*/SPC* models parameters are taken from LAMMPS doc, - # the user is invited to read the proper sections in the LAMMPS user manual - # to properly understand how to setup a simulation with the desided model. - # As for OPC, it seems it could be implemented in LAMMPS similarly to the - # TIP4P model (where OM distance should be 0.1594 angstrom). - - - write_once("In Charges") { - set type @atom:1 charge 0.000 # H - H~ | Types 1-18, 35, 53 give generic L-J - set type @atom:2 charge 0.000 # He - He | parameters for QM/MM calculations. - set type @atom:3 charge 0.000 # Li - Li | LJ params for H on heteroatom are set - set type @atom:4 charge 0.000 # Be - Be | to zero by BOSS. - set type @atom:5 charge 0.000 # B - B~ | - set type @atom:6 charge 0.000 # C - C~ | - set type @atom:7 charge 0.000 # N - N~ | - set type @atom:8 charge 0.000 # O - O~ | - set type @atom:9 charge 0.000 # F - F~ | - set type @atom:10 charge 0.000 # Ne - Ne | - set type @atom:11 charge 0.000 # Na - Na | - set type @atom:12 charge 0.000 # Mg - Mg | - set type @atom:13 charge 0.000 # Al - Al | - set type @atom:14 charge 0.000 # Si - Si | - set type @atom:15 charge 0.000 # P - P~ | - set type @atom:16 charge 0.000 # S - S~ | - set type @atom:17 charge 0.000 # Cl - Cl | - set type @atom:18 charge 0.000 # Ar - Ar | - set type @atom:20 charge 0.000 # Ne - Ne | 2-A probe - set type @atom:35 charge 0.000 # Br - Br | - set type @atom:53 charge 0.000 # I - I~ | - # - # This file contains the non-bonded and torsional parameters that have been - # published for the OPLS-AA force field and other unpublished parameters. - # W. L. Jorgensen, D. S. Maxwell, and J. Tirado-Rives, - # J. Am. Chem. Soc. 118, 11225-11236 (1996). - # - # New Alkane Parameters - OPLS/2020 - also see 711-716 - # Ghahremanpour, M.; Tirado-Rives, J.; Jorgensen, W. L. - # J. Phys. Chem. B 2022, 126, 5896-5907. - set type @atom:54 charge -0.180 # C - CT | n-CH3 all-atom C: alkanes - set type @atom:55 charge -0.180 # C - CT | iso-CH3 all-atom C: alkanes - set type @atom:56 charge -0.180 # C - CT | neo-CH3 all-atom C: alkanes - set type @atom:57 charge -0.120 # C - CT | CH2 all-atom C: alkanes - set type @atom:58 charge -0.060 # C - CT | CH all-atom C: alkanes - set type @atom:59 charge 0.00 # C - CT | C all-atom C: alkanes - set type @atom:60 charge 0.060 # H - HC | H all-atom H: alkanes - set type @atom:61 charge -0.065 # C - CT | all-atom C: CH3, toluene - set type @atom:62 charge -0.005 # C - CT | all-atom C: CH2, ethyl benzene - set type @atom:63 charge 0.055 # C - CT | all-atom C: CH, i-propyl benzene - set type @atom:64 charge 0.115 # C - CT | all-atom C: C, t-butyl benzene - # Types 66-134 include UA parameters for - # stored solvent models for BOSS and - # should not be removed. - set type @atom:66 charge 0.0 # C - C4 | CH4 66-77: JACS,106,6638 (1984) - set type @atom:67 charge 0.0 # C - C3 | CH3 (C1) ETHANE - set type @atom:68 charge 0.0 # C - C3 | CH3 (C2) N-ALKANES - set type @atom:69 charge 0.0 # C - C3 | CH3 (C3) ISOBUTANE - set type @atom:70 charge 0.0 # C - C3 | CH3 (C4) NEOPENTANE - set type @atom:71 charge 0.0 # C - C2 | CH2 (SP3) ALKANES - set type @atom:72 charge 0.0 # C - C9 | CH2 (SP2) 1-ALKENES - set type @atom:73 charge 0.0 # C - CH | CH (SP3) ISOBUTANE - set type @atom:74 charge 0.0 # C - C8 | CH (SP2) 2-ALKENES - set type @atom:75 charge 0.0 # C - CD | CH (AROM) BENZENOID united atom - set type @atom:76 charge 0.0 # C - CT | C (SP3) NEOPENTANE - set type @atom:77 charge 0.0 # C - C7 | C (SP2) ISOBUTENE - set type @atom:78 charge -0.700 # O - OH | O ALCOHOLS JPC,90,1276 (1986) - set type @atom:79 charge 0.435 # H - HO | H(O) ALCOHOLS " - set type @atom:80 charge 0.265 # C - C3 | CH3 IN METHANOL " - set type @atom:81 charge 0.265 # C - C2 | CH2 IN ETHANOL " - set type @atom:82 charge -0.470 # S - SH | S IN H2S JPC,90,6379 (1986) - set type @atom:83 charge -0.450 # S - SH | S IN RSH " - set type @atom:84 charge -0.470 # S - S~ | S IN RSR " - set type @atom:85 charge -0.300 # S - S~ | S IN RSSR " - set type @atom:86 charge 0.235 # H - HS | H IN H2S " - set type @atom:87 charge 0.270 # H - HS | H(S) IN RSH " - set type @atom:88 charge 0.180 # C - C3 | CH3 IN CH3SH " - set type @atom:89 charge 0.180 # C - C2 | CH2 IN CH3CH2SH " - set type @atom:90 charge 0.235 # C - C3 | CH3 IN CH3SR " - set type @atom:91 charge 0.235 # C - C2 | CH2 IN RCH2SR " - set type @atom:92 charge 0.300 # C - C3 | CH3 IN CH3SSR " - set type @atom:93 charge 0.300 # C - C2 | CH2 IN RCH2SSR " - set type @atom:94 charge -0.430 # N - NZ | N IN CH3CN Mol.Phys.,63,547 (1988) - set type @atom:95 charge 0.280 # C - CZ | C IN CH3CN " - set type @atom:96 charge 0.150 # C - C3 | CH3 IN CH3CN united atom " - set type @atom:100 charge 0.0 # DM - DM | DUMMY ATOM - set type @atom:101 charge 0.000 # He - He | Helium - " " - set type @atom:102 charge 0.0 # Ne - Ne | Neon - Hirschfelder (Wiley,1954) - set type @atom:103 charge 0.000 # Ar - Ar | Ar - Verlet & Weis, - set type @atom:104 charge 0.000 # Kr - Kr | Kr - Mol.Phys.,24,1013 (1972) - set type @atom:105 charge 0.000 # Xe - Xe | Xe - " - set type @atom:106 charge 0.265 # C - CH | CH (SP3) ISOPROPANOL - set type @atom:107 charge 0.265 # C - CT | C (SP3) T-BUTANOL - set type @atom:108 charge -0.50 # O - OS | ETHER O JCC,11,958 (1990) UA - set type @atom:109 charge 0.25 # C - C3 | ETHER CH3 (-O) " - set type @atom:110 charge 0.25 # C - C2 | ETHER CH2 (-O) " - set type @atom:118 charge 0.500 # C - C2 | CH2 Methylenechloride C-Cl=1.772 - set type @atom:119 charge -0.250 # Cl - Cl | Cl Methylenechloride ClCCl = 111.8 - set type @atom:120 charge 0.420 # C - CH | CH Chloroform JPC,94,1683 (1990) - set type @atom:121 charge -0.140 # Cl - Cl | Cl Chloroform C-Cl=1.758 ClCCl = 111.3 - set type @atom:122 charge 0.248 # C - CT | C CCl4 - set type @atom:123 charge -0.062 # Cl - Cl | Cl CCl4 - set type @atom:124 charge 0.139 # S - SZ | DMSO UA unpublished - set type @atom:125 charge -0.459 # O - OY | DMSO - set type @atom:126 charge 0.160 # C - C3 | DMSO - set type @atom:127 charge -1.020 # N - NT | Ammonia - OPLS-AA - set type @atom:128 charge 0.340 # H - H~ | Ammonia - set type @atom:129 charge -0.500 # O - O~ | O in DMF - united atom - set type @atom:130 charge -0.570 # N - N~ | N in DMF - united atom - set type @atom:131 charge 0.500 # C - C~ | C in C=O for UA formamide, DMF. - set type @atom:132 charge 0.285 # C - C3 | CH3 in HCON(CH3)2 DMF - # ALL-ATOM PARAMETERS below here - # 135 - 140 are old OPLS-AA alkane parameters - set type @atom:135 charge -0.18 # C - CT | CH3 all-atom C: alkanes - set type @atom:136 charge -0.12 # C - CT | CH2 all-atom C: alkanes - set type @atom:137 charge -0.06 # C - CT | CH all-atom C: alkanes - set type @atom:138 charge -0.24 # C - CT | CH4 all-atom C: methane mod 1/2020 - set type @atom:139 charge 0.00 # C - CT | C all-atom C: alkanes - set type @atom:140 charge 0.06 # H - HC | H all-atom H: alkanes - set type @atom:141 charge 0.000 # C - CM | alkene C (R2-C=) all atom - set type @atom:142 charge -0.115 # C - CM | alkene C (RH-C=) all atom - set type @atom:143 charge -0.230 # C - CM | alkene C (H2-C=) all atom - set type @atom:144 charge 0.115 # H - HC | alkene H (H-C=) all atom - # 145 06 CA -0.115 3.550 0.070 Benzene C - 12 site JACS,112,4768-90 - set type @atom:145 charge -0.115 # C - CA | Benzene C - 12 site OPLS/2020 - set type @atom:146 charge 0.115 # H - HA | Benzene H - 12 site " - set type @atom:147 charge 0.000 # C - CB | Naphthalene fusion C (C9) - set type @atom:148 charge -0.065 # C - CT | all-atom C: CH3, toluene - set type @atom:149 charge -0.005 # C - CT | all-atom C: CH2, ethyl benzene - set type @atom:150 charge -0.115 # C - C= | diene =CH-CH=; see 178 also - set type @atom:151 charge -0.200 # Cl - Cl | Cl in alkyl chlorides JPCB 16264 (2004) - set type @atom:152 charge -0.006 # C - CT | RCH2Cl " " - set type @atom:153 charge 0.103 # H - HC | H in RCH2Cl - set type @atom:154 charge -0.683 # O - OH | all-atom O: mono alcohols - set type @atom:155 charge 0.418 # H - HO | all-atom H(O): mono alcohols - set type @atom:156 charge 0.040 # H - HC | all-atom H(C): methanol - set type @atom:157 charge 0.145 # C - CT | all-atom C: CH3 & CH2, prim. alcohols - set type @atom:158 charge 0.205 # C - CT | all-atom C: CH, sec. alcohols - set type @atom:159 charge 0.232 # C - CT | all-atom C: C, tert. alcohols OPLS/2020 - set type @atom:160 charge -0.650 # O - OH | all-atom O: mono tert. alcohols OPLS/2020 - set type @atom:165 charge 0.000 # C - CA | Cipso in styrene - set type @atom:166 charge 0.100 # C - CA | C(OH) phenol Use with all - set type @atom:167 charge -0.530 # O - OH | O phenol atom C, H - set type @atom:168 charge 0.430 # H - HO | H phenol 145 & 146 - set type @atom:169 charge -0.700 # O - OH | O: diols - set type @atom:170 charge 0.435 # H - HO | H(O): diols - set type @atom:171 charge -0.730 # O - OH | O: triols - set type @atom:172 charge 0.465 # H - HO | H(O): triols - set type @atom:173 charge 0.145 # C - CT | C(H2OH): diols, triols - set type @atom:174 charge 0.205 # C - CT | C(HROH): " - set type @atom:175 charge 0.265 # C - CT | C(R2OH): " - set type @atom:176 charge 0.060 # H - HC | H(CXOH): " OPLS/2020 - set type @atom:177 charge -0.170 # O - OS | diphenyl ether OPLS/2020 - set type @atom:178 charge 0.000 # C - C= | diene =CR-RC=; see 150 also - set type @atom:179 charge -0.285 # O - OS | O: anisole OPLS/2020 - set type @atom:180 charge -0.400 # O - OS | O: dialkyl ether OPLS/2020 - set type @atom:181 charge 0.110 # C - CT | C(H3OR): methyl ether - set type @atom:182 charge 0.140 # C - CT | C(H2OR): ethyl ether - set type @atom:183 charge 0.170 # C - CT | C(HOR): i-Pr ether - set type @atom:184 charge 0.200 # C - CT | C(OR): t-Bu ether - set type @atom:185 charge 0.030 # H - HC | H(COR): alpha H ether OPLS/2020 see 794 - set type @atom:186 charge -0.330 # O - OS | O: acetal/hemiacetal ether O OPLS/2020 - set type @atom:187 charge -0.700 # O - OH | O(H): hemiacetal - set type @atom:188 charge 0.435 # H - HO | H(O): hemiacetal - set type @atom:189 charge 0.060 # C - CO | C(H2O2): acetal OCH2O - set type @atom:190 charge 0.100 # H - HC | H(CHO2): acetal OCH2O - set type @atom:191 charge 0.195 # C - CO | C(H2O2): hemiacetal OCH2OH - set type @atom:192 charge 0.100 # H - HC | H(CHO2): hemiacetal OCH2OH - set type @atom:193 charge 0.160 # C - CO | C(HCO2): acetal OCHRO - set type @atom:194 charge 0.100 # H - HC | H(CHO2): acetal OCHRO - set type @atom:195 charge 0.295 # C - CO | C(HCO2): hemiacetal OCHROH - set type @atom:196 charge 0.100 # H - HC | H(C2O2): hemiacetal OCHROH - set type @atom:197 charge 0.260 # C - CO | C(C2O2): acetal OCRRO - set type @atom:198 charge 0.395 # C - CO | C(C2O2): hemiacetal OCRROH - set type @atom:199 charge 0.085 # C - CA | C(OMe) anisole OPLS/2020 - set type @atom:200 charge -0.335 # S - SH | all-atom S: OPLS-AA/L (JPC B 2001, 105, 6474) - set type @atom:201 charge -0.470 # S - SH | S IN H2S JPC,90,6379 (1986) - set type @atom:202 charge -0.335 # S - S~ | all-atom S: sulfides OPLS-AA/L - set type @atom:203 charge -0.2175 # S - S~ | all-atom S: disulfides OPLS-AA/L - set type @atom:204 charge 0.155 # H - HS | all-atom H(S): thiols (mod 11/99) - set type @atom:205 charge 0.235 # H - HS | H IN H2S JPC,90,6379 (1986) - set type @atom:206 charge 0.060 # C - CT | all-atom C: CH2, thiols - set type @atom:207 charge 0.120 # C - CT | all-atom C: CH, thiols - set type @atom:208 charge 0.180 # C - CT | all-atom C: C, thiols - set type @atom:209 charge -0.0125 # C - CT | all-atom C: CH3, sulfides OPLS-AA/L - set type @atom:210 charge 0.0475 # C - CT | all-atom C: CH2, sulfides OPLS-AA/L - set type @atom:211 charge 0.1175 # C - CT | all-atom C: CH, sulfides OPLS-AA/L - set type @atom:212 charge 0.1675 # C - CT | all-atom C: C, sulfides OPLS-AA/L - set type @atom:213 charge 0.0375 # C - CT | all-atom C: CH3, disulfides - set type @atom:214 charge 0.0975 # C - CT | all-atom C: CH2, disulfides - set type @atom:215 charge 0.1575 # C - CT | all-atom C: CH, disulfides - set type @atom:216 charge 0.2175 # C - CT | all-atom C: C, disulfides - set type @atom:217 charge 0.000 # C - CT | all-atom C: CH3, methanethiol - set type @atom:218 charge 0.200 # C - CT | C in CH2OH - benzyl alcohols - set type @atom:219 charge 0.260 # C - CT | C in CHROH - benzyl alcohols - set type @atom:220 charge 0.320 # C - CT | C in CR2OH - benzyl alcohols - set type @atom:221 charge -0.055 # C - CA | C(CH2OH) - benzyl alcohols, nitriles - set type @atom:222 charge -0.320 # S - S~ | S in thioanisoles OPLS-AA/L - set type @atom:223 charge 0.080 # C - CT | C in RCH2NH2 and Gly CA (See 900 for amines) - set type @atom:224 charge 0.140 # C - CT | C in R2CHNH2 and Ala CA - set type @atom:225 charge 0.200 # C - CT | C in R3CNH2 and Aib CA - set type @atom:226 charge -0.120 # Cl - Cl | chloroalkene Cl (ClH-C=) - see also 398 - set type @atom:227 charge 0.005 # C - CM | chloroalkene C (ClH-C=) - set type @atom:228 charge 0.1025 # C - CA | C(SMe) thioanisole - set type @atom:229 charge 0.140 # C - CT | C on N: secondary N-CHR2 amide - set type @atom:230 charge 0.200 # C - CT | C on N: secondary N-CR3 amide - set type @atom:231 charge 0.700 # C - C~ | C: C=O in benzophenone - set type @atom:232 charge 0.565 # C - C~ | C: C=O in benzaldehyde - set type @atom:233 charge 0.585 # C - C~ | C: C=O in acetophenone - set type @atom:234 charge 0.615 # C - C~ | C: C=O in benzamide - set type @atom:235 charge 0.500 # C - C~ | C: C=O in amide. Acyl R in amides - set type @atom:236 charge -0.500 # O - O~ | O: C=O in amide. is neutral - use - set type @atom:237 charge -0.760 # N - N~ | N: primary amide. alkane parameters. - set type @atom:238 charge -0.500 # N - N~ | N: secondary amide 279 for formyl H. - set type @atom:239 charge -0.140 # N - N~ | N: tertiary amide NEW TERT AMIDE PARAMETERS: - set type @atom:240 charge 0.380 # H - H~ | H on N: primary amide see 1035-1045 - set type @atom:241 charge 0.300 # H - H~ | H on N: secondary amide - set type @atom:242 charge 0.020 # C - CT | C on N: secondary N-Me amide - set type @atom:243 charge -0.110 # C - CT | C on N: tertiary N-Me amide - set type @atom:244 charge 0.080 # C - CT | C on N: secondary N-CH2R amide - set type @atom:245 charge -0.050 # C - CT | C on N: tertiary N-CH2R amide (Pro Cdelta) - set type @atom:246 charge 0.010 # C - CT | C on N: tertiary N-CHR2 amide (Pro Calpha) - set type @atom:247 charge 0.142 # C - C~ | C in O=C(NH2)2 Urea - set type @atom:248 charge -0.390 # O - O~ | O in O=C(NH2)2 Urea Isr. J. Chem - set type @atom:249 charge -0.542 # N - N~ | N in O=C(NH2)2 Urea 33, 323 (93) - set type @atom:250 charge 0.333 # H - H~ | H in O=C(NH2)2 Urea - set type @atom:251 charge -0.490 # N - N~ | N in imide - set type @atom:252 charge 0.420 # C - C~ | C(=O) in imide - set type @atom:253 charge -0.420 # O - O~ | O in imide - set type @atom:254 charge 0.370 # H - H~ | H(N) in imide - set type @atom:255 charge 0.060 # H - HC | H(C) in formimide - set type @atom:256 charge -0.120 # C - CT | C in CH3 imide - set type @atom:257 charge -0.060 # C - CT | C in RCH2 imide - set type @atom:258 charge 0.000 # C - CT | C in R2CH imide - set type @atom:259 charge 0.060 # C - CT | C in R3C imide - set type @atom:260 charge 0.035 # C - CA | C(CN) benzonitrile cyano - set type @atom:261 charge 0.395 # C - CZ | C(N) benzonitrile - set type @atom:262 charge -0.430 # N - NZ | N benzonitrile - set type @atom:263 charge 0.180 # C - CA | C(Cl) chlorobenzene - set type @atom:264 charge -0.180 # Cl - Cl | Cl chlorobenzene - set type @atom:265 charge -0.385 # N - N~ | N: N-phenylacetamide - set type @atom:266 charge 0.085 # C - CA | ipso C in N-phenylacetamide - set type @atom:267 charge 0.520 # C - C~ | Co in CCOOH carboxylic acid - set type @atom:268 charge -0.530 # O - OH | Oh in CCOOH R in RCOOH is - set type @atom:269 charge -0.440 # O - O~ | Oc in CCOOH neutral; use 135-140 - set type @atom:270 charge 0.450 # H - HO | H in CCOOH - set type @atom:271 charge 0.700 # C - C~ | C in COO- carboxylate - set type @atom:272 charge -0.800 # O - O2 | O: O in COO- carboxylate - set type @atom:273 charge -0.280 # C - CT | C: CH3, carboxylate ion - set type @atom:274 charge -0.220 # C - CT | C: CH2, carboxylate ion - set type @atom:275 charge -0.160 # C - CT | C: CH, carboxylate ion - set type @atom:276 charge -0.100 # C - CT | C: C, carboxylate ion - set type @atom:277 charge 0.450 # C - C~ | AA C: aldehyde & acyl halide - for C-alpha use - set type @atom:278 charge -0.450 # O - O~ | AA O: aldehyde & acyl halide - 135-139 - set type @atom:279 charge 0.000 # H - HC | AA H-alpha in aldehyde & formamide - set type @atom:280 charge 0.470 # C - C~ | AA C: ketone - for C-alpha use - set type @atom:281 charge -0.470 # O - O~ | AA O: ketone - 135-139 - set type @atom:282 charge 0.060 # H - HC | AA H on C-alpha in ketone & aldehyde & acyl halide - set type @atom:283 charge 0.040 # C - CT | AA C-alpha on C-terminal ALA - set type @atom:284 charge -0.020 # C - CT | AA C-alpha on C-terminal GLY - set type @atom:285 charge -0.090 # C - CT | AA C-alpha on C-terminal PRO - set type @atom:286 charge -0.40 # N - N3 | N (NH4+) JPC,90,2174 (1986) N3 sigma and eps changed 5/ - set type @atom:287 charge -0.30 # N - N3 | N (RNH3+) " - set type @atom:288 charge 0.00 # N - N3 | N (R4N+) " Ammonium Ions - set type @atom:289 charge 0.35 # H - H3 | H (NH4+) " see also 940-945, - set type @atom:290 charge 0.33 # H - H3 | H (RNH3+) " 1120-1130, 309-310 - set type @atom:291 charge 0.130 # C - CT | C in CH3NH3+ - set type @atom:292 charge 0.190 # C - CT | C in RCH2NH3+ & CA in N-term Gly - set type @atom:293 charge 0.250 # C - CT | C in R2CHNH3+ & CA in N-term Ala, etc. - set type @atom:294 charge 0.310 # C - CT | C in R3CNH3+ - set type @atom:295 charge 0.230 # C - CT | AA:C-alpha in N-term PRO - set type @atom:296 charge 0.170 # C - CT | AA:C-delta in N-term PRO - set type @atom:297 charge 0.110 # C - CT | CT in CH3NH2+R - set type @atom:298 charge 0.090 # C - CT | AA C-alpha in Gly zwitterion - set type @atom:299 charge 0.150 # C - CT | AA C-alpha in Ala zwitterion - set type @atom:300 charge -0.800 # N - N2 | N: guanidinium NH2 - set type @atom:301 charge 0.460 # H - H3 | H: guanidinium NH2 - set type @atom:302 charge 0.640 # C - CA | C: guanidinium C+ - set type @atom:303 charge -0.700 # N - N2 | N: guanidinium NHR - set type @atom:304 charge 0.440 # H - H3 | H: guanidinium NHR - set type @atom:305 charge 0.200 # C - CT | C: CH3, methylguanidinium - set type @atom:306 charge -0.110 # C - CT | C: CH3, ethylguanidinium - set type @atom:307 charge 0.190 # C - CT | C: CH2(D), ARG, ethylguanidinium - set type @atom:308 charge -0.050 # C - CT | C: CH2(G), ARG - set type @atom:309 charge -0.20 # N - N3 | N (R2NH2+) - set type @atom:310 charge 0.31 # H - H3 | H (R2NH2+) - set type @atom:311 charge -0.46 # N - NC | DAP N1 Diamino- - set type @atom:312 charge 0.36 # C - CA | DAP C2 pyridine - set type @atom:313 charge -0.85 # N - N2 | DAP N-amine - set type @atom:314 charge 0.37 # H - H~ | DAP H-amine - set type @atom:315 charge -0.15 # C - CA | DAP C3 - set type @atom:316 charge 0.10 # H - HA | DAP H3 - set type @atom:317 charge -0.04 # C - CA | DAP C4 - set type @atom:318 charge 0.10 # H - HA | DAP H4 - set type @atom:319 charge -0.60 # N - NA | Uracil N1 -use 938 for nucleoside - set type @atom:320 charge 0.50 # C - C~ | Uracil C2 - set type @atom:321 charge -0.51 # N - NA | Uracil N3 - set type @atom:322 charge 0.45 # C - C~ | Uracil C4 - set type @atom:323 charge -0.07 # C - CM | Uracil C5 - set type @atom:324 charge 0.08 # C - CM | Uracil C6 - set type @atom:325 charge 0.41 # H - H~ | Uracil H-N1 - set type @atom:326 charge -0.40 # O - O~ | Uracil O-C2 - set type @atom:327 charge 0.36 # H - H~ | Uracil H-N3 - set type @atom:328 charge -0.42 # O - O~ | Uracil O-C4 - set type @atom:329 charge 0.10 # H - HC | Uracil H-C5 - set type @atom:330 charge 0.10 # H - HC | Uracil H-C6 Thymine - set type @atom:331 charge -0.14 # C - CT | Thymine C-C5 - set type @atom:332 charge 0.08 # H - HC | Thymine H-CC5 - set type @atom:333 charge -0.56 # N - NA | Cytosine N1 -use 937 for nucleoside - set type @atom:334 charge 0.55 # C - C~ | Cytosine C2 - set type @atom:335 charge -0.54 # N - NC | Cytosine N3 - set type @atom:336 charge 0.46 # C - CA | Cytosine C4 Nucleotide base - set type @atom:337 charge -0.06 # C - CM | Cytosine C5 parameters: - set type @atom:338 charge 0.10 # C - CM | Cytosine C6 JACS,113,2810(1991) - set type @atom:339 charge 0.38 # H - H~ | Cytosine H-N1 - set type @atom:340 charge -0.48 # O - O~ | Cytosine O-C2 - set type @atom:341 charge -0.79 # N - N2 | Cytosine N-C4 - set type @atom:342 charge 0.385 # H - H~ | Cytosine H-NC4/N3 - set type @atom:343 charge 0.355 # H - H~ | Cytosine H-NC4/C5 - set type @atom:344 charge 0.10 # H - HC | Cytosine H-C5 - set type @atom:345 charge 0.10 # H - HA | Cytosine H-C6 - set type @atom:346 charge -0.53 # N - NC | Adenine N1 - set type @atom:347 charge 0.22 # C - CQ | Adenine C2 - set type @atom:348 charge -0.55 # N - NC | Adenine N3 - set type @atom:349 charge 0.38 # C - CB | Adenine C4 - set type @atom:350 charge 0.15 # C - CB | Adenine C5 - set type @atom:351 charge 0.44 # C - CA | Adenine C6 - set type @atom:352 charge -0.49 # N - NB | Adenine N7 Guanine - set type @atom:353 charge 0.20 # C - CR | Adenine C8 Guanine - set type @atom:354 charge -0.50 # N - NA | Adenine N9 Guanine -use 936 for - set type @atom:355 charge 0.20 # H - HA | Adenine H-C2 nucleoside - set type @atom:356 charge -0.81 # N - N2 | Adenine N-C6 - set type @atom:357 charge 0.385 # H - H~ | Adenine H-NC6/N1 - set type @atom:358 charge 0.355 # H - H~ | Adenine H-NC6/C5 - set type @atom:359 charge 0.20 # H - HA | Adenine H-C8 Guanine - set type @atom:360 charge 0.35 # H - H~ | Adenine H-N9 Guanine - set type @atom:361 charge -0.56 # N - NA | Guanine N1 - set type @atom:362 charge 0.46 # C - CA | Guanine C2 - set type @atom:363 charge -0.51 # N - NC | Guanine N3 - set type @atom:364 charge 0.34 # C - CB | Guanine C4 - set type @atom:365 charge 0.12 # C - CB | Guanine C5 - set type @atom:366 charge 0.52 # C - C~ | Guanine C6 - set type @atom:367 charge 0.38 # H - H~ | Guanine H-N1 - set type @atom:368 charge -0.80 # N - N2 | Guanine N-C2 - set type @atom:369 charge 0.40 # H - H~ | Guanine H-NC2 - set type @atom:370 charge -0.51 # O - O~ | Guanine O-C6 - set type @atom:371 charge -0.01 # C - CT | 9-Me A or G C-N9 - set type @atom:372 charge 0.12 # H - HC | 9-Me A or G H-CN9 - set type @atom:373 charge -0.01 # C - CT | 1-Me U or T C-N1 - set type @atom:374 charge 0.14 # H - HC | 1-Me U or T H-CN1 - set type @atom:375 charge -0.01 # C - CT | 1-Me Cytosine C-N1 - set type @atom:376 charge 0.13 # H - HC | 1-Me Cytosine H-CN1 - set type @atom:377 charge -0.64 # N - NA | CytH+ N1 Use AT = N* for nucleoside. - set type @atom:378 charge 0.65 # C - C~ | CytH+ C2 - set type @atom:379 charge -0.74 # N - NA | CytH+ N3 Protonated cytosine. - set type @atom:380 charge 0.66 # C - CA | CytH+ C4 - set type @atom:381 charge -0.06 # C - CM | CytH+ C5 - set type @atom:382 charge 0.10 # C - CM | CytH+ C6 - set type @atom:383 charge 0.49 # H - H~ | CytH+ H-N1 - set type @atom:384 charge -0.30 # O - O~ | CytH+ O-C2 - set type @atom:385 charge 0.48 # H - H~ | CytH+ H-N3 - set type @atom:386 charge -0.81 # N - N2 | CytH+ N-C4 - set type @atom:387 charge 0.46 # H - H~ | CytH+ H-NC4/N3 - set type @atom:388 charge 0.43 # H - H~ | CytH+ H-NC4/C5 - set type @atom:389 charge 0.14 # H - HA | CytH+ H-C5 - set type @atom:390 charge 0.14 # H - HA | CytH+ H-C6 - set type @atom:391 charge 0.01 # C - CT | 1-Me CytH+ C-N1 - set type @atom:392 charge 0.16 # H - HC | 1-Me CytH+ H-CN1 - set type @atom:393 charge 0.780 # P - P~ | P dimethylphosphate anion - set type @atom:394 charge -0.660 # O - O2 | O(=) " OPLS UA - set type @atom:395 charge -0.430 # O - OS | O " see 440 - set type @atom:396 charge 0.020 # C - CT | C in CH3 " for AA - set type @atom:397 charge 0.18 # C - CM | F3C-C5 thymine; trifluorothymine - set type @atom:398 charge -0.060 # Cl - Cl | chloroalkene Cl (Cl2-C=) - tentative - set type @atom:399 charge 0.120 # C - CM | chloroalkene C (Cl2-C=) - tentaive - # - set type @atom:400 charge -1.0 # F - F~ | F- - set type @atom:401 charge -1.0 # Cl - Cl | Cl- - set type @atom:402 charge -1.0 # Br - Br | Br- - set type @atom:403 charge -1.0 # I - I~ | I- 400-410 new OPLS: - set type @atom:405 charge 1.0 # N - N3 | NH4+ K Jensen - set type @atom:406 charge 1.0 # Li - Li | Li+ JCTC 2, 1499 (2006) - set type @atom:407 charge 1.0 # Na - Na | Na+ - set type @atom:408 charge 1.0 # K - K~ | K+ - set type @atom:409 charge 1.0 # Rb - Rb | Rb+ - set type @atom:410 charge 1.0 # Cs - Cs | Cs+ - # Old ion parameters: - # 400 09 F -1.0 2.73295 0.72000 F- JACS 106, 903 (1984) - # 401 17 Cl -1.0 4.41724 0.11779 Cl- JACS 106, 903 (1984) - # 402 35 Br -1.0 4.62376 0.09000 Br- JACS 107, 7793(1985) - # 403 53 I -1.0 5.40000 0.07000 I- JACS 120, 5104(1998) - # 404 03 Li 1.0 1.25992 6.25000 Li+ JACS 106, 903 (1984) - # 405 11 Na 1.0 1.89744 1.60714 Na+ JACS 106, 903 (1984) - # 406 03 Li 1.00 2.126452 0.018279 Li+ - # 407 11 Na 1.00 3.330445 0.002772 Na+ Aqvist's cation - # 408 19 K 1.00 4.934628 0.000328 K+ parameters: - # 409 37 Rb 1.00 5.621773 0.000171 Rb+ JPC,94, 8021 (90) - # 410 55 Cs 1.00 6.715999 0.000081 Cs+ - set type @atom:411 charge 2.00 # Mg - Mg | Mg++ - set type @atom:412 charge 2.00 # Ca - Ca | Ca++ - set type @atom:413 charge 2.00 # Sr - Sr | Sr++ - set type @atom:414 charge 2.00 # Ba - Ba | Ba++ - # - set type @atom:415 charge -0.40 # C - C3 | C in CH3S- thiolate - set type @atom:416 charge 0.10 # H - HC | H in CH3S- - set type @atom:417 charge -0.90 # S - SH | S in CH3S- - set type @atom:418 charge -0.20 # C - C3 | C in CH3O- alkoxide - set type @atom:419 charge 0.06 # H - HC | H in CH3O- - set type @atom:420 charge -0.98 # O - OH | O in CH3O- - set type @atom:421 charge -1.07 # C - CT | C1 in CH2CN- RCN- - set type @atom:422 charge 0.19 # H - HC | H in CH2CN- - set type @atom:423 charge 0.51 # C - CZ | C2 in CH2CN- JACS 111, - set type @atom:424 charge -0.82 # N - NZ | N in CH2CN- 4190 (89) - set type @atom:425 charge -0.30 # C - C3 | C in CH3NH- - set type @atom:426 charge 0.07 # H - HC | HC in CH3NH- RNH- - set type @atom:427 charge -1.31 # N - NC | N in CH3NH- - set type @atom:428 charge 0.40 # H - H~ | HN in CH3NH- - set type @atom:429 charge -0.40 # C - C3 | C2 in CH3CH2- RCH2- - set type @atom:430 charge 0.08 # H - HC | H in CH3CH2- - set type @atom:431 charge 0.00 # C - CT | C1 in CH3CH2- - set type @atom:432 charge 0.07 # H - HC | H1 in CH3CH2- - set type @atom:433 charge -0.98 # He - LP | LP in CH3CH2- - set type @atom:434 charge -1.300 # O - OH | O in OH- Hyroxide O-H = 0.953 A - set type @atom:435 charge 0.300 # H - HO | H in OH- JACS 108, 2517 (86) - set type @atom:436 charge 2.500 # U - U~ | U in UO2+ J Mol Struct 366, 55 (96) - set type @atom:437 charge -0.250 # O - OU | O in UO2+ r(U-O) = 1.80 A - set type @atom:438 charge 0.27 # C - CT | C in dimetyl phosphate - set type @atom:439 charge -0.865 # O - OS | O-(POn)2 in GTP (JT-R 4/4/05) - set type @atom:440 charge 1.62 # P - P~ | P in Me2PO4- - set type @atom:441 charge -0.92 # O - O2 | O= in " - set type @atom:442 charge -0.60 # O - OS | O in " dimethyl - set type @atom:443 charge 0.30 # C - CT | C in " phosphate - set type @atom:444 charge -0.03 # H - HC | H in " 6-31+G* CHELPG - set type @atom:445 charge 1.92 # P - P~ | P in MeOPO3-- - set type @atom:446 charge -1.12 # O - O2 | O= in " - set type @atom:447 charge -0.70 # O - OS | O in " methyl phosphate - set type @atom:448 charge 0.44 # C - CT | C in " 6-31+G* CHELPG - set type @atom:449 charge -0.10 # H - HC | H in " - set type @atom:450 charge 1.62 # P - P~ | P in MePO3Me- - set type @atom:451 charge -0.97 # O - O2 | O= in " - set type @atom:452 charge -0.63 # O - OS | O in " methyl - set type @atom:453 charge 0.28 # C - CT | C(O) " methylphosphonate - set type @atom:454 charge -0.02 # H - HC | H(CO) " 6-31+G* CHELPG - set type @atom:455 charge -0.51 # C - CT | C(P) " - set type @atom:456 charge 0.08 # H - HC | H(CP) " - set type @atom:457 charge -0.14 # C - CA | Cipso benzyl methylphosphonate - set type @atom:458 charge 0.32 # C - CT | C(O) " " - set type @atom:459 charge 0.02 # H - HC | H(CO) " " - set type @atom:460 charge -0.04 # C - CA | Cipso methyl benzylphosphonate - set type @atom:461 charge -0.47 # C - CT | C(P) " " - set type @atom:462 charge 0.12 # H - HC | H(CP) " " - set type @atom:463 charge 0.14 # C - CA | Cipso C6H5OPO3(2-) use with 445-7 - set type @atom:464 charge 0.24 # C - CT | C6(R2) of barbiturate - set type @atom:465 charge 0.490 # C - C~ | AA C: esters - for R on C=O, use - set type @atom:466 charge -0.410 # O - O~ | AA =O: esters ketone params (see 280-282) - set type @atom:467 charge -0.330 # O - OS | AA -OR: ester - - set type @atom:468 charge 0.160 # C - CT | methoxy C in esters - see also 490-492 OPLS/2020 - set type @atom:469 charge 0.030 # H - HC | alkoxy H's in esters - set type @atom:470 charge 0.635 # C - C~ | Co in benzoic acid - set type @atom:471 charge 0.605 # C - C~ | Co in methyl benzoate, aryl ester - set type @atom:472 charge 0.135 # C - CA | Cipso phenyl ester - set type @atom:473 charge -0.215 # O - OS | AA -OR phenyl ester - set type @atom:474 charge 1.48 # S - SY | S in sulfonamide - set type @atom:475 charge -0.68 # O - OY | O in sulfonamide - set type @atom:476 charge -0.54 # C - CT | CH3 attached to S of sulfonamide - set type @atom:477 charge 0.18 # H - HC | H of Me attached to S of sulfonamide - set type @atom:478 charge -1.00 # N - N~ | N: primary amide of sulfonamide - set type @atom:479 charge 0.44 # H - H~ | H on N: primary sulfonamide - set type @atom:480 charge -0.80 # N - N~ | N secondary amide of sulfonamide - set type @atom:481 charge 0.41 # H - H~ | H on N: secondary sulfonamide - set type @atom:482 charge 0.18 # C - CT | alpha CH3-N of sulfonamide - set type @atom:483 charge 0.03 # H - HC | H of alpha CH3-N of sulfonamide - set type @atom:484 charge 0.39 # C - CT | alpha CH2-N of sulfonamide - set type @atom:485 charge -0.06 # H - HC | H of alpha CH2-N of sulfonamide - set type @atom:486 charge -0.18 # C - CT | beta CH3 of N-ethyl sulfonamide - set type @atom:487 charge 0.06 # H - HC | H of beta CH3 of N-ethyl sulfonamide - set type @atom:488 charge 0.00 # C - CA | benzene C attached to S of sulfonamide - set type @atom:489 charge 0.03 # C - CA | benzene C attached to S of alkyl aryl sulfoxide - set type @atom:490 charge 0.19 # C - CT | C(H2OS) ethyl ester - set type @atom:491 charge 0.22 # C - CT | C(HOS) i-pr ester - set type @atom:492 charge 0.25 # C - CT | C(OS) t-bu ester - set type @atom:493 charge 1.374 # S - SY | S in sulfone - set type @atom:494 charge -0.687 # O - OY | O in sulfone - set type @atom:495 charge 0.245 # S - SZ | alkyl aryl sulfoxide - all atom - set type @atom:496 charge 0.130 # S - SZ | sulfoxide - all atom - set type @atom:497 charge -0.420 # O - OY | sulfoxide - all atom - set type @atom:498 charge -0.035 # C - CT | CH3 all-atom C: sulfoxide - set type @atom:499 charge 0.025 # C - CT | CH2 all-atom C: sulfoxide - set type @atom:500 charge 0.075 # C - CS | CG in TRP - set type @atom:501 charge -0.055 # C - CB | CD C in TRP - set type @atom:502 charge 0.130 # C - CN | CE C in TRP - set type @atom:503 charge -0.570 # N - NA | NE in TRP - set type @atom:504 charge 0.420 # H - H~ | H on NE in TRP - set type @atom:505 charge -0.005 # C - CT | CB in HIS - set type @atom:506 charge 0.295 # C - CR | CE1 in HID, HIE - set type @atom:507 charge -0.015 # C - CV | CD2 in HID, CG in HIE - set type @atom:508 charge 0.015 # C - CW | CG in HID, CD2 in HIE - set type @atom:509 charge 0.385 # C - CR | CE1 in HIP - set type @atom:510 charge 0.215 # C - CX | CG, CD2 in HIP - set type @atom:511 charge -0.490 # N - NB | NE in HID, ND in HIE - set type @atom:512 charge -0.540 # N - NA | N in HIP - set type @atom:513 charge 0.460 # H - H~ | H on N in HIP - set type @atom:514 charge -0.115 # C - CW | CD1 in TRP - set type @atom:515 charge 0.055 # C - CT | all-atom C: CH, isopropyl benzene - set type @atom:516 charge 0.115 # C - CT | all-atom C: C, t-butyl benzene - set type @atom:517 charge -0.030 # C - CM | vinyl ether HCOR - set type @atom:518 charge 0.085 # C - CM | vinyl ether RCOR - set type @atom:519 charge 0.000 # C - C! | biphenyl C1 - set type @atom:520 charge -0.678 # N - NC | N in pyridine 6-31G* - set type @atom:521 charge 0.473 # C - CA | C1 in pyridine CHELPG - set type @atom:522 charge -0.447 # C - CA | C2 in pyridine charges - set type @atom:523 charge 0.227 # C - CA | C3 in pyridine for - set type @atom:524 charge 0.012 # H - HA | H1 in pyridine 520-656 - set type @atom:525 charge 0.155 # H - HA | H2 in pyridine - set type @atom:526 charge 0.065 # H - HA | H3 in pyridine - set type @atom:527 charge -0.468 # N - NC | N in pyrazine - set type @atom:528 charge 0.192 # C - CA | C in pyrazine - set type @atom:529 charge 0.042 # H - HA | H in pyrazine - set type @atom:530 charge -0.839 # N - NC | N in pyrimidine - set type @atom:531 charge 0.874 # C - CQ | C2 in pyrimidine - set type @atom:532 charge 0.653 # C - CA | C4 in pyrimidine - set type @atom:533 charge -0.689 # C - CA | C5 in pyrimidine - set type @atom:534 charge -0.032 # H - HA | H2 in pyrimidine - set type @atom:535 charge 0.011 # H - HA | H4 in pyrimidine - set type @atom:536 charge 0.197 # H - HA | H5 in pyrimidine - set type @atom:537 charge -0.331 # N - NC | N in pyridazine - set type @atom:538 charge 0.378 # C - CA | C3 in pyridazine - set type @atom:539 charge -0.160 # C - CA | C4 in pyridazine - set type @atom:540 charge -0.009 # H - HA | H3 in pyridazine - set type @atom:541 charge 0.122 # H - HA | H4 in pyridazine - set type @atom:542 charge -0.239 # N - NA | N in pyrrole - set type @atom:543 charge -0.163 # C - CW | C2 in pyrrole - set type @atom:544 charge -0.149 # C - CS | C3 in pyrrole - set type @atom:545 charge 0.317 # H - H~ | H1 in pyrrole - set type @atom:546 charge 0.155 # H - HA | H2 in pyrrole - set type @atom:547 charge 0.118 # H - HA | H3 in pyrrole - set type @atom:548 charge -0.059 # N - NA | N1 in pyrazole - set type @atom:549 charge -0.491 # N - NB | N2 in pyrazole - set type @atom:550 charge 0.246 # C - CU | C3 in pyrazole - set type @atom:551 charge -0.320 # C - CS | C4 in pyrazole - set type @atom:552 charge -0.034 # C - CW | C5 in pyrazole - set type @atom:553 charge 0.301 # H - H~ | H1 in pyrazole - set type @atom:554 charge 0.072 # H - HA | H3 in pyrazole - set type @atom:555 charge 0.150 # H - HA | H4 in pyrazole - set type @atom:556 charge 0.135 # H - HA | H5 in pyrazole - set type @atom:557 charge -0.257 # N - NA | N1 in imidazole - set type @atom:558 charge 0.275 # C - CR | C2 in imidazole - set type @atom:559 charge -0.563 # N - NB | N3 in imidazole - set type @atom:560 charge 0.185 # C - CV | C4 in imidazole - set type @atom:561 charge -0.286 # C - CW | C5 in imidazole - set type @atom:562 charge 0.306 # H - H~ | H1 in imidazole - set type @atom:563 charge 0.078 # H - HA | H2 in imidazole - set type @atom:564 charge 0.075 # H - HA | H4 in imidazole - set type @atom:565 charge 0.187 # H - HA | H5 in imidazole - set type @atom:566 charge -0.190 # O - OA | O in furan - set type @atom:567 charge -0.019 # C - CW | C2 in furan - set type @atom:568 charge -0.154 # C - CS | C3 in furan - set type @atom:569 charge 0.142 # H - HA | H2 in furan - set type @atom:570 charge 0.126 # H - HA | H3 in furan - set type @atom:571 charge -0.257 # O - OS | O in oxazole - set type @atom:572 charge 0.511 # C - CR | C2 in oxazole - set type @atom:573 charge -0.590 # N - NB | N in oxazole - set type @atom:574 charge 0.169 # C - CV | C4 in oxazole - set type @atom:575 charge -0.148 # C - CW | C5 in oxazole - set type @atom:576 charge 0.043 # H - HA | H2 in oxazole - set type @atom:577 charge 0.091 # H - HA | H4 in oxazole - set type @atom:578 charge 0.181 # H - HA | H5 in oxazole - set type @atom:579 charge -0.122 # O - OS | O in isoxazole - set type @atom:580 charge -0.413 # N - NB | N in isoxazole - set type @atom:581 charge 0.405 # C - CU | C3 in isoxazole - set type @atom:582 charge -0.455 # C - CS | C4 in isoxazole - set type @atom:583 charge 0.250 # C - CW | C5 in isoxazole - set type @atom:584 charge 0.053 # H - HA | H3 in isoxazole - set type @atom:585 charge 0.184 # H - HA | H4 in isoxazole - set type @atom:586 charge 0.098 # H - HA | H5 in isoxazole - set type @atom:587 charge -0.500 # N - NA | N1 in indole - set type @atom:588 charge 0.001 # C - CW | C2 in indole - set type @atom:589 charge -0.390 # C - CS | C3 in indole - set type @atom:590 charge -0.270 # C - CA | C4 in indole - set type @atom:591 charge -0.127 # C - CA | C5 in indole - set type @atom:592 charge -0.108 # C - CA | C6 in indole - set type @atom:593 charge -0.258 # C - CA | C7 in indole - set type @atom:594 charge 0.220 # C - CW | C8 in indole - set type @atom:595 charge 0.225 # C - CS | C9 in indole - set type @atom:596 charge 0.376 # H - H~ | H1 in indole - set type @atom:597 charge 0.147 # H - HA | H2 in indole - set type @atom:598 charge 0.172 # H - HA | H3 in indole - set type @atom:599 charge 0.155 # H - HA | H4 in indole - set type @atom:600 charge 0.107 # H - HA | H5 in indole - set type @atom:601 charge 0.110 # H - HA | H6 in indole - set type @atom:602 charge 0.140 # H - HA | H7 in indole - set type @atom:603 charge -0.694 # N - NC | N1 in quinoline - set type @atom:604 charge 0.425 # C - CA | C2 in quinoline - set type @atom:605 charge -0.359 # C - CA | C3 in quinoline - set type @atom:606 charge -0.008 # C - CA | C4 in quinoline - set type @atom:607 charge -0.197 # C - CA | C5 in quinoline - set type @atom:608 charge -0.112 # C - CA | C6 in quinoline - set type @atom:609 charge -0.070 # C - CA | C7 in quinoline - set type @atom:610 charge -0.307 # C - CA | C8 in quinoline - set type @atom:611 charge 0.563 # C - CA | C9 in quinoline - set type @atom:612 charge -0.051 # C - CA | C10 in quinoline - set type @atom:613 charge 0.028 # H - HA | H2 in quinoline - set type @atom:614 charge 0.146 # H - HA | H3 in quinoline - set type @atom:615 charge 0.119 # H - HA | H4 in quinoline - set type @atom:616 charge 0.133 # H - HA | H5 in quinoline - set type @atom:617 charge 0.113 # H - HA | H6 in quinoline - set type @atom:618 charge 0.114 # H - HA | H7 in quinoline - set type @atom:619 charge 0.157 # H - HA | H8 in quinoline - set type @atom:620 charge -0.760 # N - NC | N1 in purine (9H) - set type @atom:621 charge 0.679 # C - CQ | C2 in purine - set type @atom:622 charge -0.788 # N - NC | N3 in purine - set type @atom:623 charge 0.736 # C - CB | C4 in purine - set type @atom:624 charge 0.038 # C - CB | C5 in purine - set type @atom:625 charge 0.343 # C - CA | C6 in purine - set type @atom:626 charge -0.642 # N - NB | N7 in purine - set type @atom:627 charge 0.452 # C - CR | C8 in purine - set type @atom:628 charge -0.682 # N - NA | N9 in purine - set type @atom:629 charge 0.024 # H - HA | H2 in purine - set type @atom:630 charge 0.101 # H - HA | H6 in purine - set type @atom:631 charge 0.086 # H - HA | H8 in purine - set type @atom:632 charge 0.413 # H - H~ | H9 in purine - set type @atom:633 charge -0.030 # S - SA | S in thiazole OPLS-AA/L - set type @atom:634 charge 0.242 # C - CR | C2 in thiazole - set type @atom:635 charge -0.515 # N - NB | N in thiazole - set type @atom:636 charge 0.228 # C - CV | C4 in thiazole - set type @atom:637 charge -0.299 # C - CW | C5 in thiazole - set type @atom:638 charge 0.101 # H - HA | H2 in thiazole - set type @atom:639 charge 0.068 # H - HA | H4 in thiazole - set type @atom:640 charge 0.205 # H - HA | H5 in thiazole - set type @atom:641 charge -0.951 # N - NC | N in 1,3,5-triazine - set type @atom:642 charge 0.965 # C - CQ | C in 1,3,5-triazine - set type @atom:643 charge -0.014 # H - HA | H in 1,3,5-triazine - set type @atom:644 charge 0.130 # C - CA | C5 in serotonin - set type @atom:645 charge 0.052 # C - CT | C on C3 in serotonin - set type @atom:646 charge -0.599 # N - NC | N in 1,10-phenanthroline - set type @atom:647 charge 0.392 # C - CA | C2 in 1,10-phenanthroline - set type @atom:648 charge -0.348 # C - CA | C3 in 1,10-phenanthroline - set type @atom:649 charge 0.020 # C - CA | C4 in 1,10-phenanthroline - set type @atom:650 charge -0.042 # C - CA | C12 in 1,10-phenanthroline - set type @atom:651 charge 0.347 # C - CA | C11 in 1,10-phenanthroline - set type @atom:652 charge -0.196 # C - CA | C5 in 1,10-phenanthroline - set type @atom:653 charge 0.032 # H - HA | H2 in 1,10-phenanthroline - set type @atom:654 charge 0.146 # H - HA | H3 in 1,10-phenanthroline - set type @atom:655 charge 0.108 # H - HA | H4 in 1,10-phenanthroline - set type @atom:656 charge 0.140 # H - HA | H5 in 1,10-phenanthroline - set type @atom:657 charge 0.122 # N - NA | N1 in 1-methylimidazole - set type @atom:658 charge 0.166 # C - CR | C2 in 1-methylimidazole - set type @atom:659 charge -0.580 # N - NB | N3 in 1-methylimidazole - set type @atom:660 charge 0.173 # C - CV | C4 in 1-methylimidazole - set type @atom:661 charge -0.395 # C - CW | C5 in 1-methylimidazole - set type @atom:662 charge -0.199 # C - CT | C1 in 1-methylimidazole - set type @atom:663 charge 0.118 # H - HA | H2 in 1-methylimidazole - set type @atom:664 charge 0.093 # H - HA | H4 in 1-methylimidazole - set type @atom:665 charge 0.208 # H - HA | H5 in 1-methylimidazole - set type @atom:666 charge 0.098 # H - HC | HC1 in 1-methylimidazole - set type @atom:667 charge -0.139 # C - CT | C1 in 1-ethylimidazole - set type @atom:668 charge -0.079 # C - CT | C1 in 1-isopropylimidazole - set type @atom:669 charge 0.099 # C - CT | C1 in 1-MeO-Me-imidazole - set type @atom:670 charge -0.168 # C - CT | CH3, 2-methyl pyridine - set type @atom:671 charge -0.108 # C - CT | CH2, 2-ethyl pyridine - set type @atom:672 charge -0.189 # C - CT | CH3, 3-methyl pyridazine - set type @atom:673 charge -0.129 # C - CT | CH2, 3-ethyl pyridazine - set type @atom:674 charge -0.169 # C - CT | CH3, 4-methyl pyrimidine - set type @atom:675 charge -0.109 # C - CT | CH2, 4-ethyl pyrimidine - set type @atom:676 charge -0.138 # C - CT | CH3, 2-methyl pyrazine - set type @atom:677 charge -0.078 # C - CT | CH2, 2-ethyl pyrazine - set type @atom:678 charge -0.025 # C - CT | CH3, 2-methyl pyrrole - set type @atom:679 charge 0.035 # C - CT | CH2, 2-ethyl pyrrole - set type @atom:680 charge -0.038 # C - CT | CH3, 2-methyl furan - set type @atom:681 charge 0.022 # C - CT | CH2, 2-ethyl furan - set type @atom:682 charge -0.334 # S - SH | S in 6-mercaptopurine OPLS-AA/L - set type @atom:683 charge 0.255 # H - HS | H(S) in 6-mercaptopurine - set type @atom:684 charge 0.523 # C - CA | C6 in 6-mercaptopurine - set type @atom:685 charge 0.500 # C - C^ | C: C=O beta-lactam - set type @atom:686 charge -0.140 # N - N^ | N: beta-lactam; O is 236 - set type @atom:687 charge 0.2275 # C - CY | CH(N): penicillin - set type @atom:688 charge 0.140 # C - CY | CH(CO): penicillin - set type @atom:689 charge -0.008 # C - CT | CH3, 3-methyl indole - set type @atom:690 charge 0.588 # C - C! | 2-phenyl pyridine C2 - set type @atom:691 charge -0.103 # C - C! | 2-phenyl pyridine C2' - set type @atom:692 charge -0.332 # C - C! | 3-phenyl pyridine C3 - set type @atom:693 charge 0.040 # C - C! | 3-phenyl pyridine C3' - set type @atom:694 charge 0.342 # C - C! | 4-phenyl pyridine C4 - set type @atom:695 charge -0.050 # C - C! | 4-phenyl pyridine C4' - set type @atom:696 charge -0.205 # S - S~ | S in diphenylthioether OPLS-AA/L - set type @atom:697 charge 3.000 # Ac - Ac | Ac+3 Actinide params - - set type @atom:698 charge 4.000 # Th - Th | Th+4 - set type @atom:699 charge 3.000 # Am - Am | Am+3 F. van Veggel - set type @atom:700 charge 0.619 # C - C+ | C+ in t-butyl+ B3LYP/6-31G* - set type @atom:701 charge -0.395 # C - CT | C in t-butyl+ charges - set type @atom:702 charge 0.174 # H - HC | H in t-butyl+ - set type @atom:703 charge 3.000 # La - La | La+3 - set type @atom:704 charge 3.000 # Nd - Nd | Nd+3 Lanthanide params - - set type @atom:705 charge 3.000 # Eu - Eu | Eu+3 F. van Veggel, Chem Eur J - set type @atom:706 charge 3.000 # Gd - Gd | Gd+3 5, 90 (1999). - set type @atom:707 charge 3.000 # Yb - Yb | Yb+3 see also JPC-A 104, 7659 (2000) - set type @atom:708 charge -0.344 # C - CM | C in Cl..CH3..Cl- TS - set type @atom:709 charge -0.628 # Cl - Cl | Cl charges: JACS 117,2024 (95) - set type @atom:710 charge 0.200 # H - HC | H in Cl..CH3..Cl- TS - set type @atom:711 charge -0.12 # C - CY | CH2 C: cyclopropane OPLS-2020 - set type @atom:712 charge -0.06 # C - CY | CHR C: cyclopropane OPLS-2020 - set type @atom:713 charge 0.00 # C - CY | CR2 C: cyclopropane OPLS-2020 - set type @atom:714 charge -0.12 # C - CY | CH2 C: cyclobutane OPLS-2020 - set type @atom:715 charge -0.06 # C - CY | CHR C: cyclobutane OPLS-2020 - set type @atom:716 charge 0.00 # C - CY | CR2 C: cyclobutane OPLS-2020 - set type @atom:718 charge 0.280 # C - CA | C(F) fluorobenzene - set type @atom:719 charge -0.280 # F - F~ | F fluorobenzene - set type @atom:720 charge 0.130 # C - CA | C(F) hexafluorobenzene - set type @atom:721 charge -0.130 # F - F~ | F hexafluorobenzene - set type @atom:722 charge -0.220 # Br - Br | Br alkyl bromide (UA) - set type @atom:723 charge 0.220 # C - C2 | CH2 alkyl bromide (UA) - set type @atom:724 charge 0.150 # C - CA | C(CF3) trifluoromethylbenzene - set type @atom:725 charge 0.450 # C - CT | CF3 " - set type @atom:726 charge -0.200 # F - F~ | F " - set type @atom:727 charge 0.200 # C - CA | C(F) difluorobenzenes - set type @atom:728 charge -0.200 # F - F~ | F difluorobenzenes - set type @atom:729 charge 0.150 # C - CA | C(Br) bromobenzene JCTC 2012, 8, 3895 - set type @atom:730 charge -0.150 # Br - Br | Br bromobenzene - set type @atom:731 charge 0.100 # C - CA | C(I) iodobenzene sigma CA changed to 0.068 - set type @atom:732 charge -0.100 # I - I~ | I iodobenzene in OPLS/2020 - set type @atom:733 charge 0.055 # C - CY | all-atom C: CH, cyclopropyl/butyl benzene - set type @atom:734 charge -0.220 # S - SH | all-atom S: thiophenol (HS is #204) OPLS-AA/L - set type @atom:735 charge 0.065 # C - CA | C(S) thiophenol - set type @atom:736 charge 0.013 # C - CA | CG of Benzamidine - set type @atom:737 charge -0.106 # C - CA | CD of Benzamidine - set type @atom:738 charge -0.090 # C - CA | CE of Benzamidine - set type @atom:739 charge -0.119 # C - CA | CZ of Benzamidine - set type @atom:740 charge 0.141 # H - HA | HD of Benzamidine - set type @atom:741 charge 0.129 # H - HA | HE of Benzamidine - set type @atom:742 charge 0.827 # C - CA | C+ of Benzamidine - set type @atom:743 charge -0.885 # N - N2 | N-H2 of Benzamidine - set type @atom:744 charge 0.426 # H - H~ | H1-N of Benzamidine - set type @atom:745 charge 0.465 # H - H~ | H2-N of Benzamidine - set type @atom:746 charge 0.119 # H - HA | H-CG of Benzamidine - set type @atom:747 charge -0.02 # C - CT | CH3 in neutral MeGDN - set type @atom:748 charge 0.04 # C - CT | CD of neutral ARG - set type @atom:749 charge -0.620 # N - NY | NE " - set type @atom:750 charge -0.785 # N - NC | N1 " " " (HN=CZ) - set type @atom:751 charge -0.785 # N - NY | N2 " " " (H2N-CZ) - set type @atom:752 charge 0.550 # C - CA | CZ " " " - set type @atom:753 charge -0.560 # N - NZ | N IN RCN all-atom nitriles - set type @atom:754 charge 0.460 # C - CZ | C IN RCN " - set type @atom:755 charge -0.080 # C - CT | C of CH3 in CH3CN - set type @atom:756 charge -0.020 # C - CT | C of CH2 in RCH2CN - set type @atom:757 charge 0.040 # C - CT | C of CH in R2CHCN - set type @atom:758 charge 0.100 # C - CT | C of C in R3CCN - set type @atom:759 charge 0.06 # H - HC | HC-CT-CN alpha-H in nitriles - set type @atom:760 charge 0.54 # N - NO | N in nitro R-NO2 - set type @atom:761 charge -0.37 # O - ON | O in nitro R-NO2 - set type @atom:762 charge 0.02 # C - CT | CT-NO2 nitromethane - set type @atom:763 charge 0.06 # H - HC | HC-CT-NO2 alpha-H in nitroalkanes - set type @atom:764 charge 0.08 # C - CT | CT-NO2 nitroethane - set type @atom:765 charge 0.14 # C - CT | CT-NO2 2-nitropropane - set type @atom:766 charge 0.20 # C - CT | CT-NO2 2-methyl-2-nitropropane - set type @atom:767 charge 0.65 # N - NO | N in nitro Ar-NO2 - set type @atom:768 charge 0.09 # C - CA | C(NO2) nitrobenzene - set type @atom:769 charge 0.035 # C - CT | C of CH2 in PhCH2CN - set type @atom:770 charge -0.900 # N - NC | N in neutral benzamidine - set type @atom:771 charge -0.500 # O - O~ | propylene carbonate O - set type @atom:772 charge 0.860 # C - C~ | " C=O Lucienne's - set type @atom:773 charge -0.450 # O - OS | " OS parameters - set type @atom:774 charge 0.210 # C - CT | " C in CH2 - set type @atom:775 charge 0.160 # C - CT | " C in CH - set type @atom:776 charge -0.100 # C - CT | " C in CH3 see also 789 - set type @atom:777 charge 0.030 # H - HC | " H in CH2 - set type @atom:778 charge 0.030 # H - HC | " H in CH - set type @atom:779 charge 0.060 # H - HC | " H in CH3 - set type @atom:780 charge -0.780 # O - OS | O-(POn)2 in GTP (JT-R 10/18/05) - set type @atom:781 charge 0.9684 # P - P+ | phosphonium R4P+ - set type @atom:782 charge -0.5081 # C - CT | CH3PR3+ 6-31G* CHELPG - set type @atom:783 charge -0.0080 # C - CT | RCH2PR3+ - set type @atom:784 charge 0.1720 # H - HC | H in CH3PR3+ - set type @atom:785 charge 1.3400 # P - P~ | P in PF6- - set type @atom:786 charge -0.3900 # F - F~ | F in PF6- - set type @atom:787 charge 0.794 # N - N~ | N in NO3- F. van Veggel - set type @atom:788 charge -0.598 # O - O~ | O in NO3- r(NO) = - set type @atom:789 charge 0.180 # C - CT | methoxy C in carbonate - set type @atom:790 charge 0.150 # C - CA | C(CF3) trifluoromethylbenzene test - set type @atom:791 charge 0.450 # C - CF | CF3 " test - set type @atom:792 charge -0.200 # F - F~ | F " test - set type @atom:793 charge 0.380 # C - CA | C-ipso phenylguanidinium ion - set type @atom:794 charge 0.030 # H - HC | H(COR): alpha H ether 2020 for CH3-O-R - set type @atom:798 charge 0.00 # C - CT | CH4 all-atom C: q = 0 - set type @atom:799 charge 0.00 # H - HC | H all-atom H: q = 0 - set type @atom:900 charge -0.900 # N - NT | N primary amines - set type @atom:901 charge -0.780 # N - NT | N secondary amines - set type @atom:902 charge -0.630 # N - NT | N tertiary amines - set type @atom:903 charge 0.000 # C - CT | CH3(N) primary aliphatic amines, H(C) type 911 - set type @atom:904 charge 0.020 # C - CT | CH3(N) secondary aliphatic amines, H(C) type 911 - set type @atom:905 charge 0.030 # C - CT | CH3(N) tertiary aliphatic amines, H(C) type 911 - set type @atom:906 charge 0.060 # C - CT | CH2(N) primary aliphatic amines, H(C) type 911 - set type @atom:907 charge 0.080 # C - CT | CH2(N) secondary aliphatic amines, H(C) type 911 - set type @atom:908 charge 0.090 # C - CT | CH2(N) tertiary aliphatic amines, H(C) type 911 - set type @atom:909 charge 0.360 # H - H~ | H(N) primary amines - set type @atom:910 charge 0.380 # H - H~ | H(N) secondary amines - set type @atom:911 charge 0.06 # H - HC | H(C) for Carbons directly bonded to N in amines, diamine - set type @atom:912 charge 0.120 # C - CT | CH primary isopropyl amine - set type @atom:913 charge 0.180 # C - CT | C primary t-butyl amine - set type @atom:914 charge 0.140 # C - CT | CH secondary isopropyl amine - set type @atom:915 charge 0.150 # C - CT | CH tertiary isopropyl amine - set type @atom:916 charge 0.180 # C - CA | C(NH2) aniline - set type @atom:917 charge 0.200 # C - CA | C(NHR) N-methylaniline - set type @atom:918 charge 0.210 # C - CA | C(NR2) N,N-dimethylaniline - set type @atom:919 charge 0.115 # C - CT | C in CH2NH2 - benzyl amines; C(CH2NH2) is #221 - set type @atom:920 charge 0.175 # C - CT | C in CHRNH2 - benzyl amines - set type @atom:921 charge 0.235 # C - CT | C in CR2NH2 - benzyl amines - set type @atom:922 charge 0.195 # C - CT | C in CH2OR - benzyl ethers; C(CH2OR) is #221 - set type @atom:923 charge 0.1525 # C - CT | C in CH2SR - benzyl sulfides; C(CH2SR) is #221 - set type @atom:924 charge 0.135 # C - CT | C in CH2NHR - benzyl amines; C(CH2NH2) is #221 - set type @atom:925 charge -0.200 # C - CZ | alkyne C%C - acetylene - set type @atom:926 charge 0.200 # H - HC | alkyne RC%CH terminal H - set type @atom:927 charge 0.020 # C - CT | H3C-C%C - set type @atom:928 charge 0.080 # C - CT | RCH2-C%C - set type @atom:929 charge 0.140 # C - CT | R2CH-C%C - set type @atom:930 charge 0.200 # C - CT | R3C-C%C - set type @atom:931 charge 0.450 # C - CO | C1' of (ade, gua) by Deping - set type @atom:932 charge 0.480 # C - CO | C1' of cyt by Deping - set type @atom:933 charge 0.510 # C - CO | C1' of (ura, thy) by Deping - set type @atom:934 charge -0.655 # O - OH | O5' by Deping - set type @atom:935 charge 0.390 # H - HO | H(3') OH by Deping - set type @atom:936 charge -0.50 # N - N§ | Adenine N9 Guanine nucleosides - set type @atom:937 charge -0.56 # N - N§ | Cytosine N1 nucleoside - set type @atom:938 charge -0.60 # N - N§ | Uracil N1 Thymine nucleosides - set type @atom:939 charge 0.000 # C - CZ | alkyne RC%CR - only did MC for MeCCMe - set type @atom:940 charge -0.10 # N - N3 | N (R3NH+) - set type @atom:941 charge 0.29 # H - H3 | H (R3NH+) - set type @atom:942 charge 0.090 # C - CT | C in CH3NHR2+ - set type @atom:943 charge 0.150 # C - CT | C in RCH2NHR2+ - set type @atom:944 charge 0.210 # C - CT | C in R2CHNHR2+ - set type @atom:945 charge 0.270 # C - CT | C in R3CNHR2+ - set type @atom:946 charge 0.096 # C - CW | C2 in 2-phenylfuran - set type @atom:947 charge -0.039 # C - CS | C3 in 3-phenylfuran - set type @atom:948 charge 0.027 # C - C! | C2' in 2-phenylfuran - set type @atom:949 charge 0.011 # C - C! | C3' in 2-phenylfuran - set type @atom:950 charge 0.074 # H - HC | glycine zwit. 6-31G* CHELPG charges - set type @atom:951 charge -0.029 # C - CT | glycine zwit. 6-31G* CHELPG charges - set type @atom:952 charge 0.700 # C - C~ | glycine zwit. 6-31G* CHELPG charges - set type @atom:953 charge -0.352 # N - N3 | glycine zwit. 6-31G* CHELPG charges - set type @atom:954 charge -0.709 # O - O2 | glycine zwit. 6-31G* CHELPG charges - set type @atom:955 charge 0.317 # H - H3 | glycine zwit. 6-31G* CHELPG charges - set type @atom:956 charge -0.220 # F - F~ | F in monoalkyl fluorides tentative - set type @atom:957 charge 0.020 # C - CT | RCH2F " " tentative - set type @atom:958 charge 0.100 # H - HC | H in RCHF tentative - set type @atom:959 charge 0.120 # C - CT | R2CHF " " tentative - set type @atom:960 charge 0.220 # C - CT | R3CF " " tentative - set type @atom:961 charge 0.36 # C - CF | CF3 perfluoroalkanes JPC A, 105, 4118 - set type @atom:962 charge 0.24 # C - CF | CF2 perfluoroalkanes " - set type @atom:963 charge 0.12 # C - CF | CF perfluoroalkanes " - set type @atom:964 charge 0.48 # C - CF | CF4 " - set type @atom:965 charge -0.120 # F - F~ | F F in perfluoroalkanes " - set type @atom:966 charge 0.250 # C - CT | CF2H difluoromethylbenzene - set type @atom:967 charge 0.150 # H - HC | H in CF2H " - set type @atom:968 charge -0.080 # C - CT | FCH2COO- fluoroacetate tentative - set type @atom:969 charge -0.106 # C - CT | ClCH2COO- chloroacetate " - set type @atom:970 charge -0.200 # Cl - Cl | Cl in alkyl chlorides repeat of 151 - set type @atom:971 charge -0.006 # C - CT | RCH2Cl " " 152 - set type @atom:972 charge 0.103 # H - HC | H in RCHCl 153 - set type @atom:973 charge 0.097 # C - CT | R2CHCl " " tentative - set type @atom:974 charge 0.200 # C - CT | R3CCl " " tentative - set type @atom:975 charge -0.200 # Br - Br | Br in alkyl bromides JPCB 16264 (2004) - set type @atom:976 charge -0.006 # C - CT | RCH2Br " " " - set type @atom:977 charge 0.103 # H - HC | H in RCHBr " - set type @atom:978 charge 0.097 # C - CT | R2CHBr " " tentative - set type @atom:979 charge 0.200 # C - CT | R3CBr " " tentative - set type @atom:980 charge -0.080 # F - F~ | F in acyl fluoride tentative - set type @atom:981 charge -0.080 # Cl - Cl | Cl in acyl chloride tentative - set type @atom:982 charge -0.080 # Br - Br | Br in acyl bromide tentative - set type @atom:983 charge 0.100 # C - CA | C(OCF3): trifluoroanisole - set type @atom:984 charge -0.250 # O - OS | O: trifluoroanisole - set type @atom:985 charge 0.600 # C - CT | C in CF3: trifluoroanisole - set type @atom:986 charge -0.150 # F - F~ | F: trifluoroanisole - set type @atom:987 charge -0.025 # N - N~ | N: N-methyl,N-phenylacetamide - set type @atom:988 charge -0.045 # C - CA | ipso C in N-methyl,N-phenylacetamide - set type @atom:989 charge 0.145 # C - CT | C in CH2NR2 - benzyl amines; C(CH2NH2) is #221 - set type @atom:990 charge 0.888 # C - C~ | C in hydroxamic acid jtr 11/98 - set type @atom:991 charge 1.003 # C - C~ | C in aromatic hydroxamic aciT - set type @atom:992 charge -0.658 # O - O~ | O in hydroxamic acid - set type @atom:993 charge -0.634 # N - N~ | N in hydroxamic acid - set type @atom:994 charge 0.411 # H - H~ | HN in hydroxamic acid - set type @atom:995 charge -0.442 # O - OH | OH in hydroxamic acid - set type @atom:996 charge 0.435 # H - HO | HO in hydroxamic acid - set type @atom:997 charge 0.225 # C - CT | C in CHROR - benzyl ethers; C(CHROR) is #221 - set type @atom:998 charge 0.255 # C - CT | C in CRROR - benzyl ethers; C(CRROR) is #221 - set type @atom:1000 charge -0.034 # C - C! | 3-phenyl pyrrole C3 - set type @atom:1001 charge 0.003 # C - C! | 3-phenyl pyrrole C3' - set type @atom:1002 charge 0.300 # C - C! | 4-phenyl imidazole C4 - set type @atom:1003 charge -0.040 # C - C! | 4-phenyl imidazole C4' - set type @atom:1004 charge -0.0575 # C - CA | diphenylmethane Cipso - set type @atom:1005 charge 2.0 # Zn - Zn | JACS 113, 8262 (1991) Zinc - # - # Halogen Bonding - Jorgensen, W. L.; Schyman, P. JCTC 2012, 8, 3895-3901. - set type @atom:1006 charge 0.075 # XX - XC | chlorine plus site Jan 23, 2012 - set type @atom:1007 charge 0.100 # XX - XB | bromine plus site Jan 23, 2012 - set type @atom:1008 charge 0.110 # XX - XI | iodine plus site Jan 23, 2012 - set type @atom:1009 charge 0.175 # C - CA | C(Cl) chlorobenzene with X site - set type @atom:1010 charge -0.250 # Cl - Cl | Cl chlorobenzene with X site - # - set type @atom:1011 charge -0.070 # C - CT | C(I) iodoalkane - tentative - primary - set type @atom:1012 charge 0.030 # C - CT | C(I) iodoalkane - tentative - secondary - set type @atom:1013 charge 0.130 # C - CT | C(I) iodoalkane - tentative - tertiary - set type @atom:1014 charge -0.130 # I - I~ | I iodoalkane - tentative - set type @atom:1015 charge 0.100 # H - HC | H in RCHI - # - set type @atom:1016 charge 0.170 # C - CA | C(Br) bromobenzene with X site - set type @atom:1017 charge -0.270 # Br - Br | Br bromobenzene with X site - set type @atom:1018 charge 0.150 # C - CA | C(I) iodobenzene with X site - set type @atom:1019 charge -0.260 # I - I~ | I iodobenzene with X site - # - set type @atom:1021 charge -0.685 # N - N~ | N of secondary N-phenyl sulfonamide - set type @atom:1022 charge 0.155 # C - CA | benzene C on N of N-phenyl sulfonamide - set type @atom:1025 charge -0.400 # O - O^ | O epoxide oxirane - set type @atom:1026 charge 0.140 # C - CY | CH2 epoxide - set type @atom:1027 charge 0.170 # C - CY | CH epoxide - set type @atom:1028 charge 0.200 # C - CY | C epoxide - set type @atom:1029 charge 0.030 # H - HC | H epoxide on C-O - set type @atom:1032 charge -0.100 # C - CA | ipso C in benzoate ion - set type @atom:1033 charge -0.427 # N - N~ | N: N-phenylurea - set type @atom:1034 charge 0.218 # C - CA | ipso C in N-phenylurea - set type @atom:1035 charge 0.600 # C - C~ | C: C=O in tert amide. Acyl R in amides - set type @atom:1036 charge -0.600 # O - O~ | O: C=O in tert amide. is neutral - use - set type @atom:1037 charge -0.360 # N - NM | N: tertiary amide JCC 25, 1322 (2004) - set type @atom:1038 charge 0.000 # C - CT | C on N: tertiary amide CH3 - set type @atom:1039 charge 0.060 # C - CT | C on N: tertiary amide CH2R - set type @atom:1040 charge 0.120 # C - CT | C on N: tertiary amide CHR2 - set type @atom:1041 charge 0.180 # C - CT | C on N: tertiary amide CR3 - set type @atom:1042 charge 0.060 # H - HC | H on CT:tertiary amide - set type @atom:1043 charge 0.570 # C - C~ | C: C=O in tert formamide. - set type @atom:1044 charge -0.570 # O - O~ | O: C=O in tert formamide. - set type @atom:1045 charge 0.000 # H - HC | H on CO: tert formamide - #--------- backbone atoms for Beta-3-Peptides (xc 1049) JT-R Nov'05, some from DW - set type @atom:1049 charge 0.020 # C - CT | CH; Calpha in beta-2-peptides - set type @atom:1050 charge -0.040 # C - CT | CH2; Calpha in all (M, N-ter) - set type @atom:1051 charge 0.000 # C - CT | CH2; Cbeta in b-Gly (M, C-ter) - set type @atom:1052 charge 0.060 # C - CT | CH; Cbeta in most (M, C-ter) - set type @atom:1053 charge -0.070 # C - CT | CH; Cbeta in b-Pro (M, C-ter) - set type @atom:1054 charge -0.140 # C - CT | CH2; Calpha for all (C-ter) - set type @atom:1055 charge 0.170 # C - CT | CH; Cbeta for most (N-ter) - set type @atom:1056 charge 0.110 # C - CT | CH; Cbeta for b-Gly (N-ter) - set type @atom:1057 charge 0.150 # C - CT | CH; Cbeta for b-Pro (N-ter) - set type @atom:1058 charge 0.170 # C - CT | CH2; Cepsilon for b-Pro (N-ter) - #--------- silicon - wlj unpublished - set type @atom:1060 charge 0.320 # Si - Si | Si in tetraalkylsilane R4Si - set type @atom:1061 charge 0.250 # Si - Si | Si in R3SiH - set type @atom:1062 charge 0.180 # Si - Si | Si in R2SiH2 - set type @atom:1063 charge 0.110 # Si - Si | Si in RSiH3 - set type @atom:1064 charge -0.010 # H - H~ | H on Si in silane, silanol, silyl ether - set type @atom:1065 charge -0.26 # C - CT | CH3 on Si in silane, " - set type @atom:1066 charge -0.20 # C - CT | CH2 on Si in silane, " - set type @atom:1067 charge -0.14 # C - CT | CH on Si in silane, " - set type @atom:1068 charge -0.08 # C - CT | C on Si in silane, " - set type @atom:1069 charge -0.08 # C - CA | C ipso in phenyl silane - set type @atom:1070 charge 0.39 # Si - Si | Si in R3SiOH - set type @atom:1071 charge 0.32 # Si - Si | Si in R2SiHOH - set type @atom:1072 charge 0.25 # Si - Si | Si in RSiH2OH - set type @atom:1073 charge -0.50 # O - OH | O in SiOH silanol - set type @atom:1074 charge 0.35 # H - HO | H in SiOH silanol - set type @atom:1075 charge 0.39 # Si - Si | Si in R3SiOR silyl ether - set type @atom:1076 charge 0.32 # Si - Si | Si in R2SiHOR " - set type @atom:1077 charge 0.25 # Si - Si | Si in RSiH2OR " - set type @atom:1078 charge -0.35 # O - OS | O: alkyl silyl ether - R on O is 181-185 - set type @atom:1079 charge 0.24 # Si - Si | Si in R3SiSi disilane - set type @atom:1080 charge 0.17 # Si - Si | Si in R2SiHSi disilane - set type @atom:1081 charge 0.10 # Si - Si | Si in RSiH2Si disilane - set type @atom:1082 charge 0.03 # Si - Si | Si in H3Si-Si disilane - set type @atom:1083 charge 0.040 # Si - Si | Si in SiH4 - set type @atom:1084 charge 0.18 # Si - Si | Si in SiH3OH - set type @atom:1096 charge -0.230 # C - CA | C in C5H5- cyclopentadienyl anion - set type @atom:1097 charge 0.030 # H - HA | H in C5H5- cyclopentadienyl anion - set type @atom:1098 charge -0.099 # C - CA | C in C5H5 cyclopentadienyl radical - set type @atom:1099 charge 0.099 # H - HA | H in C5H5 cyclopentadienyl radical - set type @atom:1100 charge -1.0 # F - F~ | F- 1100-1114 provide - set type @atom:1101 charge -1.0 # Cl - Cl | Cl- sigmas that yield the - set type @atom:1102 charge -1.0 # Br - Br | Br- correct free energies - set type @atom:1103 charge -1.0 # I - I~ | I- of hydration for - set type @atom:1106 charge 1.00 # Li - Li | Li+ The epsilons are - set type @atom:1107 charge 1.00 # Na - Na | Na+ unchanged from - set type @atom:1108 charge 1.00 # K - K~ | K+ 400-414. - set type @atom:1109 charge 1.00 # Rb - Rb | Rb+ - set type @atom:1110 charge 1.00 # Cs - Cs | Cs+ - set type @atom:1111 charge 2.00 # Mg - Mg | Mg++ - set type @atom:1112 charge 2.00 # Ca - Ca | Ca++ - set type @atom:1113 charge 2.00 # Sr - Sr | Sr++ - set type @atom:1114 charge 2.00 # Ba - Ba | Ba++ - set type @atom:1120 charge -0.050 # C - CT | C in CH3NR3+ July 2005 - set type @atom:1121 charge 0.050 # C - CT | C in RCH2NR3+ WLJ - set type @atom:1122 charge 0.150 # C - CT | C in R2CHNR3+ ammonium - set type @atom:1123 charge 0.250 # C - CT | C in R3CNR3+ - set type @atom:1124 charge 0.100 # H - HC | H in CH3NR3+ - set type @atom:1125 charge 0.115 # N - N3 | N (ArNR3+) Anilinium Ion - set type @atom:1126 charge 0.135 # C - CA | Cipso (ArNR3+) - set type @atom:1127 charge 0.015 # N - N3 | N (ArNR2H+) - set type @atom:1128 charge 0.155 # C - CA | Cipso (ArNR2H+) - set type @atom:1151 charge 0.000 # C - C| | triene C (R2-C=) central C=C - set type @atom:1152 charge -0.115 # C - C| | triene C (RH-C=) central C=C - set type @atom:1153 charge 0.150 # H - HC | allene H - set type @atom:1154 charge -0.250 # C - CM | allene C1 CH2 - set type @atom:1155 charge -0.100 # C - CM | allene C1 CHR - set type @atom:1156 charge 0.050 # C - CM | allene C1 CR2 - set type @atom:1157 charge -0.100 # C - C° | allene C2 - set type @atom:1158 charge 0.200 # C - C° | ketene C2 - set type @atom:1159 charge -0.250 # O - O~ | ketene O - set type @atom:1160 charge 0.700 # C - C° | CO2 Madura 2009 carbon dioxide - set type @atom:1161 charge -0.350 # O - O~ | CO2 Madura 2009 - set type @atom:1200 charge 0.088 # C - CT | CB in N-Me HIS - set type @atom:1233 charge 0.000 # S - SA | S thiazole jlj0003 OPLS-AA/L - set type @atom:1234 charge 0.350 # C - CR | C2 thiazole jlj0003 - set type @atom:1235 charge -0.400 # N - NB | N thiazole jlj0003 - set type @atom:1236 charge 0.000 # C - CV | C4 thiazole jlj0003 - set type @atom:1237 charge -0.150 # C - CW | C5 thiazole jlj0003 - set type @atom:1239 charge 0.200 # H - HA | H4 thiazole jlj0003 - set type @atom:1240 charge 0.200 # H - HA | H5 thiazole jlj0003 - set type @atom:1260 charge 0.1263 # C - CT | CH2 Trifluoroethanol TFE - set type @atom:1261 charge 0.5323 # C - CT | CF3 E Duffy Thesis 1994 - set type @atom:1262 charge -0.6351 # O - OH | OH " - set type @atom:1263 charge 0.4286 # H - HO | HO " - set type @atom:1264 charge -0.2057 # F - F~ | F " - set type @atom:1265 charge 0.0825 # H - HC | H " - set type @atom:1268 charge -0.005 # C - CY | CHCH=CH2 vinylcyclopropane OPLS-2020 - set type @atom:1269 charge -0.170 # C - CM | vinylcyclopropane - set type @atom:1270 charge 0.080 # C - CY | CHC%CH ethynylcyclopropane OPLS-2020 - set type @atom:1271 charge -0.140 # C - CZ | ethynylcyclopropane - # - set type @atom:9999 charge -0.830 # S - tipO | TIP3P/F water O, long-range Coulombic solver - set type @atom:9998 charge +0.415 # H - tipH | TIP3P/F water H, long-range Coulombic solver - set type @atom:9997 charge 0.00 # S - tipO | TIP4P water O, long-range Coulombic solver - set type @atom:9996 charge +0.5242 # H - tipH | TIP4P water H, long-range Coulombic solver - set type @atom:9995 charge -1.0484 # XX - tipM | TIP4P water M, long-range Coulombic solver - set type @atom:9994 charge 0.00 # S - tipO | TIP5P water O, long-range Coulombic solver - set type @atom:9993 charge +0.241 # H - tipH | TIP5P water H, long-range Coulombic solver - set type @atom:9992 charge -0.241 # XX - tipL | TIP5P water L, long-range Coulombic solver - set type @atom:9991 charge -0.820 # S - spcO | SPC water O - set type @atom:9989 charge -0.8476 # S - spcO | SPC/E water O - set type @atom:9990 charge +0.410 # H - spcH | SPC water H - set type @atom:9988 charge +0.4238 # H - spcH | SPC/E water H - set type @atom:9987 charge 0.00 # S - opcO | OPC water O - set type @atom:9986 charge +0.679142 # H - opcH | OPC water H - set type @atom:9985 charge -1.358284 # XX - opcE | OPC water E - } # (end of atom partial charges) - - - write_once("Data Masses") { - @atom:1 1.008 - @atom:2 4.003 - 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@atom:1077 28.086 - @atom:1078 15.999 - @atom:1079 28.086 - @atom:1080 28.086 - @atom:1081 28.086 - @atom:1082 28.086 - @atom:1083 28.086 - @atom:1084 28.086 - @atom:1096 12.011 - @atom:1097 1.008 - @atom:1098 12.011 - @atom:1099 1.008 - @atom:1100 18.998 - @atom:1101 35.453 - @atom:1102 79.904 - @atom:1103 126.905 - @atom:1106 6.941 - @atom:1107 22.990 - @atom:1108 39.098 - @atom:1109 85.468 - @atom:1110 132.905 - @atom:1111 24.305 - @atom:1112 40.078 - @atom:1113 87.620 - @atom:1114 137.327 - @atom:1120 12.011 - @atom:1121 12.011 - @atom:1122 12.011 - @atom:1123 12.011 - @atom:1124 1.008 - @atom:1125 14.007 - @atom:1126 12.011 - @atom:1127 14.007 - @atom:1128 12.011 - @atom:1151 12.011 - @atom:1152 12.011 - @atom:1153 1.008 - @atom:1154 12.011 - @atom:1155 12.011 - @atom:1156 12.011 - @atom:1157 12.011 - @atom:1158 12.011 - @atom:1159 15.999 - @atom:1160 12.011 - @atom:1161 15.999 - @atom:1200 12.011 - @atom:1233 32.065 - @atom:1234 12.011 - @atom:1235 14.007 - @atom:1236 12.011 - @atom:1237 12.011 - @atom:1239 1.008 - @atom:1240 1.008 - @atom:1260 12.011 - @atom:1261 12.011 - @atom:1262 15.999 - @atom:1263 1.008 - @atom:1264 18.998 - @atom:1265 1.008 - @atom:1268 12.011 - @atom:1269 12.011 - @atom:1270 12.011 - @atom:1271 12.011 - @atom:9999 32.065 - @atom:9998 1.008 - @atom:9997 32.065 - @atom:9996 1.008 - @atom:9995 0.00000000000000001 - @atom:9994 32.065 - @atom:9993 1.008 - @atom:9992 0.00000000000000001 - @atom:9991 32.065 - @atom:9989 32.065 - @atom:9990 1.008 - @atom:9988 1.008 - @atom:9987 32.065 - @atom:9986 1.008 - @atom:9985 0.00000000000000001 - } # (end of atom masses) - - - # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ---------- - # Each type of atom has a separate ID used for looking up bond parameters - # and a separate ID for looking up 3-body angle interaction parameters - # and a separate ID for looking up 4-body dihedral interaction parameters - # and a separate ID for looking up 4-body improper interaction parameters - # The complete @atom type name includes ALL of these ID numbers. There's - # no need to force the end-user to type the complete name of each atom. - # The "replace" command used below informs moltemplate that the short - # @atom names we have been using above are equivalent to the complete - # @atom names used below: - - replace{ @atom:1 @atom:1_bH~_aH~_dH~_iH~ } - replace{ @atom:2 @atom:2_bHe_aHe_dHe_iHe } - replace{ @atom:3 @atom:3_bLi_aLi_dLi_iLi } - replace{ @atom:4 @atom:4_bBe_aBe_dBe_iBe } - replace{ @atom:5 @atom:5_bB~_aB~_dB~_iB~ } - replace{ @atom:6 @atom:6_bC~_aC~_dC~_iC~ } - replace{ @atom:7 @atom:7_bN~_aN~_dN~_iN~ } - replace{ @atom:8 @atom:8_bO~_aO~_dO~_iO~ } - replace{ @atom:9 @atom:9_bF~_aF~_dF~_iF~ } - replace{ @atom:10 @atom:10_bNe_aNe_dNe_iNe } - replace{ @atom:11 @atom:11_bNa_aNa_dNa_iNa } - replace{ @atom:12 @atom:12_bMg_aMg_dMg_iMg } - replace{ @atom:13 @atom:13_bAl_aAl_dAl_iAl } - replace{ @atom:14 @atom:14_bSi_aSi_dSi_iSi } - replace{ @atom:15 @atom:15_bP~_aP~_dP~_iP~ } - replace{ @atom:16 @atom:16_bS~_aS~_dS~_iS~ } - replace{ @atom:17 @atom:17_bCl_aCl_dCl_iCl } - replace{ @atom:18 @atom:18_bAr_aAr_dAr_iAr } - replace{ @atom:20 @atom:20_bNe_aNe_dNe_iNe } - replace{ @atom:35 @atom:35_bBr_aBr_dBr_iBr } - replace{ @atom:53 @atom:53_bI~_aI~_dI~_iI~ } - replace{ @atom:54 @atom:54_bCT_aCT_dCT_iCT } - replace{ @atom:55 @atom:55_bCT_aCT_dCT_iCT } - replace{ @atom:56 @atom:56_bCT_aCT_dCT_iCT } - replace{ @atom:57 @atom:57_bCT_aCT_dCT_iCT } - replace{ @atom:58 @atom:58_bCT_aCT_dCT_iCT } - replace{ @atom:59 @atom:59_bCT_aCT_dCT_iCT } - replace{ @atom:60 @atom:60_bHC_aHC_dHC_iHC } - replace{ @atom:61 @atom:61_bCT_aCT_dCT_iCT } - replace{ @atom:62 @atom:62_bCT_aCT_dCT_iCT } - replace{ @atom:63 @atom:63_bCT_aCT_dCT_iCT } - replace{ @atom:64 @atom:64_bCT_aCT_dCT_iCT } - replace{ @atom:66 @atom:66_bC4_aC4_dC4_iC4 } - replace{ @atom:67 @atom:67_bC3_aC3_dC3_iC3 } - replace{ @atom:68 @atom:68_bC3_aC3_dC3_iC3 } - replace{ @atom:69 @atom:69_bC3_aC3_dC3_iC3 } - replace{ @atom:70 @atom:70_bC3_aC3_dC3_iC3 } - replace{ @atom:71 @atom:71_bC2_aC2_dC2_iC2 } - replace{ @atom:72 @atom:72_bC9_aC9_dC9_iC9 } - replace{ @atom:73 @atom:73_bCH_aCH_dCH_iCH } - replace{ @atom:74 @atom:74_bC8_aC8_dC8_iC8 } - replace{ @atom:75 @atom:75_bCD_aCD_dCD_iCD } - replace{ @atom:76 @atom:76_bCT_aCT_dCT_iCT } - replace{ @atom:77 @atom:77_bC7_aC7_dC7_iC7 } - replace{ @atom:78 @atom:78_bOH_aOH_dOH_iOH } - replace{ @atom:79 @atom:79_bHO_aHO_dHO_iHO } - replace{ @atom:80 @atom:80_bC3_aC3_dC3_iC3 } - replace{ @atom:81 @atom:81_bC2_aC2_dC2_iC2 } - replace{ @atom:82 @atom:82_bSH_aSH_dSH_iSH } - replace{ @atom:83 @atom:83_bSH_aSH_dSH_iSH } - replace{ @atom:84 @atom:84_bS~_aS~_dS~_iS~ } - replace{ @atom:85 @atom:85_bS~_aS~_dS~_iS~ } - replace{ @atom:86 @atom:86_bHS_aHS_dHS_iHS } - replace{ @atom:87 @atom:87_bHS_aHS_dHS_iHS } - replace{ @atom:88 @atom:88_bC3_aC3_dC3_iC3 } - replace{ @atom:89 @atom:89_bC2_aC2_dC2_iC2 } - replace{ @atom:90 @atom:90_bC3_aC3_dC3_iC3 } - replace{ @atom:91 @atom:91_bC2_aC2_dC2_iC2 } - replace{ @atom:92 @atom:92_bC3_aC3_dC3_iC3 } - replace{ @atom:93 @atom:93_bC2_aC2_dC2_iC2 } - replace{ @atom:94 @atom:94_bNZ_aNZ_dNZ_iNZ } - replace{ @atom:95 @atom:95_bCZ_aCZ_dCZ_iCZ } - replace{ @atom:96 @atom:96_bC3_aC3_dC3_iC3 } - replace{ @atom:100 @atom:100_bDM_aDM_dDM_iDM } - replace{ @atom:101 @atom:101_bHe_aHe_dHe_iHe } - replace{ @atom:102 @atom:102_bNe_aNe_dNe_iNe } - replace{ @atom:103 @atom:103_bAr_aAr_dAr_iAr } - replace{ @atom:104 @atom:104_bKr_aKr_dKr_iKr } - replace{ @atom:105 @atom:105_bXe_aXe_dXe_iXe } - replace{ @atom:106 @atom:106_bCH_aCH_dCH_iCH } - replace{ @atom:107 @atom:107_bCT_aCT_dCT_iCT } - replace{ @atom:108 @atom:108_bOS_aOS_dOS_iOS } - replace{ @atom:109 @atom:109_bC3_aC3_dC3_iC3 } - replace{ @atom:110 @atom:110_bC2_aC2_dC2_iC2 } - replace{ @atom:118 @atom:118_bC2_aC2_dC2_iC2 } - replace{ @atom:119 @atom:119_bCl_aCl_dCl_iCl } - replace{ @atom:120 @atom:120_bCH_aCH_dCH_iCH } - replace{ @atom:121 @atom:121_bCl_aCl_dCl_iCl } - replace{ @atom:122 @atom:122_bCT_aCT_dCT_iCT } - replace{ @atom:123 @atom:123_bCl_aCl_dCl_iCl } - replace{ @atom:124 @atom:124_bSZ_aSZ_dSZ_iSZ } - replace{ @atom:125 @atom:125_bOY_aOY_dOY_iOY } - replace{ @atom:126 @atom:126_bC3_aC3_dC3_iC3 } - replace{ @atom:127 @atom:127_bNT_aNT_dNT_iNT } - replace{ @atom:128 @atom:128_bH~_aH~_dH~_iH~ } - replace{ @atom:129 @atom:129_bO~_aO~_dO~_iO~ } - replace{ @atom:130 @atom:130_bN~_aN~_dN~_iN~ } - replace{ @atom:131 @atom:131_bC~_aC~_dC~_iC~ } - replace{ @atom:132 @atom:132_bC3_aC3_dC3_iC3 } - replace{ @atom:135 @atom:135_bCT_aCT_dCT_iCT } - replace{ @atom:136 @atom:136_bCT_aCT_dCT_iCT } - replace{ @atom:137 @atom:137_bCT_aCT_dCT_iCT } - replace{ @atom:138 @atom:138_bCT_aCT_dCT_iCT } - replace{ @atom:139 @atom:139_bCT_aCT_dCT_iCT } - replace{ @atom:140 @atom:140_bHC_aHC_dHC_iHC } - replace{ @atom:141 @atom:141_bCM_aCM_dCM_iCM } - replace{ @atom:142 @atom:142_bCM_aCM_dCM_iCM } - replace{ @atom:143 @atom:143_bCM_aCM_dCM_iCM } - replace{ @atom:144 @atom:144_bHC_aHC_dHC_iHC } - replace{ @atom:145 @atom:145_bCA_aCA_dCA_iCA } - replace{ @atom:146 @atom:146_bHA_aHA_dHA_iHA } - replace{ @atom:147 @atom:147_bCB_aCB_dCB_iCB } - replace{ @atom:148 @atom:148_bCT_aCT_dCT_iCT } - replace{ @atom:149 @atom:149_bCT_aCT_dCT_iCT } - replace{ @atom:150 @atom:150_bC=_aC=_dC=_iC= } - replace{ @atom:151 @atom:151_bCl_aCl_dCl_iCl } - replace{ @atom:152 @atom:152_bCT_aCT_dCT_iCT } - replace{ @atom:153 @atom:153_bHC_aHC_dHC_iHC } - replace{ @atom:154 @atom:154_bOH_aOH_dOH_iOH } - replace{ @atom:155 @atom:155_bHO_aHO_dHO_iHO } - replace{ @atom:156 @atom:156_bHC_aHC_dHC_iHC } - replace{ @atom:157 @atom:157_bCT_aCT_dCT_iCT } - replace{ @atom:158 @atom:158_bCT_aCT_dCT_iCT } - replace{ @atom:159 @atom:159_bCT_aCT_dCT_iCT } - replace{ @atom:160 @atom:160_bOH_aOH_dOH_iOH } - replace{ @atom:165 @atom:165_bCA_aCA_dCA_iCA } - replace{ @atom:166 @atom:166_bCA_aCA_dCA_iCA } - replace{ @atom:167 @atom:167_bOH_aOH_dOH_iOH } - replace{ @atom:168 @atom:168_bHO_aHO_dHO_iHO } - replace{ @atom:169 @atom:169_bOH_aOH_dOH_iOH } - replace{ @atom:170 @atom:170_bHO_aHO_dHO_iHO } - replace{ @atom:171 @atom:171_bOH_aOH_dOH_iOH } - replace{ @atom:172 @atom:172_bHO_aHO_dHO_iHO } - replace{ @atom:173 @atom:173_bCT_aCT_dCT_iCT } - replace{ @atom:174 @atom:174_bCT_aCT_dCT_iCT } - replace{ @atom:175 @atom:175_bCT_aCT_dCT_iCT } - replace{ @atom:176 @atom:176_bHC_aHC_dHC_iHC } - replace{ @atom:177 @atom:177_bOS_aOS_dOS_iOS } - replace{ @atom:178 @atom:178_bC=_aC=_dC=_iC= } - replace{ @atom:179 @atom:179_bOS_aOS_dOS_iOS } - replace{ @atom:180 @atom:180_bOS_aOS_dOS_iOS } - replace{ @atom:181 @atom:181_bCT_aCT_dCT_iCT } - replace{ @atom:182 @atom:182_bCT_aCT_dCT_iCT } - replace{ @atom:183 @atom:183_bCT_aCT_dCT_iCT } - replace{ @atom:184 @atom:184_bCT_aCT_dCT_iCT } - replace{ @atom:185 @atom:185_bHC_aHC_dHC_iHC } - replace{ @atom:186 @atom:186_bOS_aOS_dOS_iOS } - replace{ @atom:187 @atom:187_bOH_aOH_dOH_iOH } - replace{ @atom:188 @atom:188_bHO_aHO_dHO_iHO } - replace{ @atom:189 @atom:189_bCO_aCO_dCO_iCO } - replace{ @atom:190 @atom:190_bHC_aHC_dHC_iHC } - replace{ @atom:191 @atom:191_bCO_aCO_dCO_iCO } - replace{ @atom:192 @atom:192_bHC_aHC_dHC_iHC } - replace{ @atom:193 @atom:193_bCO_aCO_dCO_iCO } - replace{ @atom:194 @atom:194_bHC_aHC_dHC_iHC } - replace{ @atom:195 @atom:195_bCO_aCO_dCO_iCO } - replace{ @atom:196 @atom:196_bHC_aHC_dHC_iHC } - replace{ @atom:197 @atom:197_bCO_aCO_dCO_iCO } - replace{ @atom:198 @atom:198_bCO_aCO_dCO_iCO } - replace{ @atom:199 @atom:199_bCA_aCA_dCA_iCA } - replace{ @atom:200 @atom:200_bSH_aSH_dSH_iSH } - replace{ @atom:201 @atom:201_bSH_aSH_dSH_iSH } - replace{ @atom:202 @atom:202_bS~_aS~_dS~_iS~ } - replace{ @atom:203 @atom:203_bS~_aS~_dS~_iS~ } - replace{ @atom:204 @atom:204_bHS_aHS_dHS_iHS } - replace{ @atom:205 @atom:205_bHS_aHS_dHS_iHS } - replace{ @atom:206 @atom:206_bCT_aCT_dCT_iCT } - replace{ @atom:207 @atom:207_bCT_aCT_dCT_iCT } - replace{ @atom:208 @atom:208_bCT_aCT_dCT_iCT } - replace{ @atom:209 @atom:209_bCT_aCT_dCT_iCT } - replace{ @atom:210 @atom:210_bCT_aCT_dCT_iCT } - replace{ @atom:211 @atom:211_bCT_aCT_dCT_iCT } - replace{ @atom:212 @atom:212_bCT_aCT_dCT_iCT } - replace{ @atom:213 @atom:213_bCT_aCT_dCT_iCT } - replace{ @atom:214 @atom:214_bCT_aCT_dCT_iCT } - replace{ @atom:215 @atom:215_bCT_aCT_dCT_iCT } - replace{ @atom:216 @atom:216_bCT_aCT_dCT_iCT } - replace{ @atom:217 @atom:217_bCT_aCT_dCT_iCT } - replace{ @atom:218 @atom:218_bCT_aCT_dCT_iCT } - replace{ @atom:219 @atom:219_bCT_aCT_dCT_iCT } - replace{ @atom:220 @atom:220_bCT_aCT_dCT_iCT } - replace{ @atom:221 @atom:221_bCA_aCA_dCA_iCA } - replace{ @atom:222 @atom:222_bS~_aS~_dS~_iS~ } - replace{ @atom:223 @atom:223_bCT_aCT_dCT_iCT } - replace{ @atom:224 @atom:224_bCT_aCT_dCT_iCT } - replace{ @atom:225 @atom:225_bCT_aCT_dCT_iCT } - replace{ @atom:226 @atom:226_bCl_aCl_dCl_iCl } - replace{ @atom:227 @atom:227_bCM_aCM_dCM_iCM } - replace{ @atom:228 @atom:228_bCA_aCA_dCA_iCA } - replace{ @atom:229 @atom:229_bCT_aCT_dCT_iCT } - replace{ @atom:230 @atom:230_bCT_aCT_dCT_iCT } - replace{ @atom:231 @atom:231_bC~_aC~_dC~_iC~ } - replace{ @atom:232 @atom:232_bC~_aC~_dC~_iC~ } - replace{ @atom:233 @atom:233_bC~_aC~_dC~_iC~ } - replace{ @atom:234 @atom:234_bC~_aC~_dC~_iC~ } - replace{ @atom:235 @atom:235_bC~_aC~_dC~_iC~ } - replace{ @atom:236 @atom:236_bO~_aO~_dO~_iO~ } - replace{ @atom:237 @atom:237_bN~_aN~_dN~_iN~ } - replace{ @atom:238 @atom:238_bN~_aN~_dN~_iN~ } - replace{ @atom:239 @atom:239_bN~_aN~_dN~_iN~ } - replace{ @atom:240 @atom:240_bH~_aH~_dH~_iH~ } - replace{ @atom:241 @atom:241_bH~_aH~_dH~_iH~ } - replace{ @atom:242 @atom:242_bCT_aCT_dCT_iCT } - replace{ @atom:243 @atom:243_bCT_aCT_dCT_iCT } - replace{ @atom:244 @atom:244_bCT_aCT_dCT_iCT } - replace{ @atom:245 @atom:245_bCT_aCT_dCT_iCT } - replace{ @atom:246 @atom:246_bCT_aCT_dCT_iCT } - replace{ @atom:247 @atom:247_bC~_aC~_dC~_iC~ } - replace{ @atom:248 @atom:248_bO~_aO~_dO~_iO~ } - replace{ @atom:249 @atom:249_bN~_aN~_dN~_iN~ } - replace{ @atom:250 @atom:250_bH~_aH~_dH~_iH~ } - replace{ @atom:251 @atom:251_bN~_aN~_dN~_iN~ } - replace{ @atom:252 @atom:252_bC~_aC~_dC~_iC~ } - replace{ @atom:253 @atom:253_bO~_aO~_dO~_iO~ } - replace{ @atom:254 @atom:254_bH~_aH~_dH~_iH~ } - replace{ @atom:255 @atom:255_bHC_aHC_dHC_iHC } - replace{ @atom:256 @atom:256_bCT_aCT_dCT_iCT } - replace{ @atom:257 @atom:257_bCT_aCT_dCT_iCT } - replace{ @atom:258 @atom:258_bCT_aCT_dCT_iCT } - replace{ @atom:259 @atom:259_bCT_aCT_dCT_iCT } - replace{ @atom:260 @atom:260_bCA_aCA_dCA_iCA } - replace{ @atom:261 @atom:261_bCZ_aCZ_dCZ_iCZ } - replace{ @atom:262 @atom:262_bNZ_aNZ_dNZ_iNZ } - replace{ @atom:263 @atom:263_bCA_aCA_dCA_iCA } - replace{ @atom:264 @atom:264_bCl_aCl_dCl_iCl } - replace{ @atom:265 @atom:265_bN~_aN~_dN~_iN~ } - replace{ @atom:266 @atom:266_bCA_aCA_dCA_iCA } - replace{ @atom:267 @atom:267_bC~_aC~_dC~_iC~ } - replace{ @atom:268 @atom:268_bOH_aOH_dOH_iOH } - replace{ @atom:269 @atom:269_bO~_aO~_dO~_iO~ } - replace{ @atom:270 @atom:270_bHO_aHO_dHO_iHO } - replace{ @atom:271 @atom:271_bC~_aC~_dC~_iC~ } - replace{ @atom:272 @atom:272_bO2_aO2_dO2_iO2 } - replace{ @atom:273 @atom:273_bCT_aCT_dCT_iCT } - replace{ @atom:274 @atom:274_bCT_aCT_dCT_iCT } - replace{ @atom:275 @atom:275_bCT_aCT_dCT_iCT } - replace{ @atom:276 @atom:276_bCT_aCT_dCT_iCT } - replace{ @atom:277 @atom:277_bC~_aC~_dC~_iC~ } - replace{ @atom:278 @atom:278_bO~_aO~_dO~_iO~ } - replace{ @atom:279 @atom:279_bHC_aHC_dHC_iHC } - replace{ @atom:280 @atom:280_bC~_aC~_dC~_iC~ } - replace{ @atom:281 @atom:281_bO~_aO~_dO~_iO~ } - replace{ @atom:282 @atom:282_bHC_aHC_dHC_iHC } - replace{ @atom:283 @atom:283_bCT_aCT_dCT_iCT } - replace{ @atom:284 @atom:284_bCT_aCT_dCT_iCT } - replace{ @atom:285 @atom:285_bCT_aCT_dCT_iCT } - replace{ @atom:286 @atom:286_bN3_aN3_dN3_iN3 } - replace{ @atom:287 @atom:287_bN3_aN3_dN3_iN3 } - replace{ @atom:288 @atom:288_bN3_aN3_dN3_iN3 } - replace{ @atom:289 @atom:289_bH3_aH3_dH3_iH3 } - replace{ @atom:290 @atom:290_bH3_aH3_dH3_iH3 } - replace{ @atom:291 @atom:291_bCT_aCT_dCT_iCT } - replace{ @atom:292 @atom:292_bCT_aCT_dCT_iCT } - replace{ @atom:293 @atom:293_bCT_aCT_dCT_iCT } - replace{ @atom:294 @atom:294_bCT_aCT_dCT_iCT } - replace{ @atom:295 @atom:295_bCT_aCT_dCT_iCT } - replace{ @atom:296 @atom:296_bCT_aCT_dCT_iCT } - replace{ @atom:297 @atom:297_bCT_aCT_dCT_iCT } - replace{ @atom:298 @atom:298_bCT_aCT_dCT_iCT } - replace{ @atom:299 @atom:299_bCT_aCT_dCT_iCT } - replace{ @atom:300 @atom:300_bN2_aN2_dN2_iN2 } - replace{ @atom:301 @atom:301_bH3_aH3_dH3_iH3 } - replace{ @atom:302 @atom:302_bCA_aCA_dCA_iCA } - replace{ @atom:303 @atom:303_bN2_aN2_dN2_iN2 } - replace{ @atom:304 @atom:304_bH3_aH3_dH3_iH3 } - replace{ @atom:305 @atom:305_bCT_aCT_dCT_iCT } - replace{ @atom:306 @atom:306_bCT_aCT_dCT_iCT } - replace{ @atom:307 @atom:307_bCT_aCT_dCT_iCT } - replace{ @atom:308 @atom:308_bCT_aCT_dCT_iCT } - replace{ @atom:309 @atom:309_bN3_aN3_dN3_iN3 } - replace{ @atom:310 @atom:310_bH3_aH3_dH3_iH3 } - replace{ @atom:311 @atom:311_bNC_aNC_dNC_iNC } - replace{ @atom:312 @atom:312_bCA_aCA_dCA_iCA } - replace{ @atom:313 @atom:313_bN2_aN2_dN2_iN2 } - replace{ @atom:314 @atom:314_bH~_aH~_dH~_iH~ } - replace{ @atom:315 @atom:315_bCA_aCA_dCA_iCA } - replace{ @atom:316 @atom:316_bHA_aHA_dHA_iHA } - replace{ @atom:317 @atom:317_bCA_aCA_dCA_iCA } - replace{ @atom:318 @atom:318_bHA_aHA_dHA_iHA } - replace{ @atom:319 @atom:319_bNA_aNA_dNA_iNA } - replace{ @atom:320 @atom:320_bC~_aC~_dC~_iC~ } - replace{ @atom:321 @atom:321_bNA_aNA_dNA_iNA } - replace{ @atom:322 @atom:322_bC~_aC~_dC~_iC~ } - replace{ @atom:323 @atom:323_bCM_aCM_dCM_iCM } - replace{ @atom:324 @atom:324_bCM_aCM_dCM_iCM } - replace{ @atom:325 @atom:325_bH~_aH~_dH~_iH~ } - replace{ @atom:326 @atom:326_bO~_aO~_dO~_iO~ } - replace{ @atom:327 @atom:327_bH~_aH~_dH~_iH~ } - replace{ @atom:328 @atom:328_bO~_aO~_dO~_iO~ } - replace{ @atom:329 @atom:329_bHC_aHC_dHC_iHC } - replace{ @atom:330 @atom:330_bHC_aHC_dHC_iHC } - replace{ @atom:331 @atom:331_bCT_aCT_dCT_iCT } - replace{ @atom:332 @atom:332_bHC_aHC_dHC_iHC } - replace{ @atom:333 @atom:333_bNA_aNA_dNA_iNA } - replace{ @atom:334 @atom:334_bC~_aC~_dC~_iC~ } - replace{ @atom:335 @atom:335_bNC_aNC_dNC_iNC } - replace{ @atom:336 @atom:336_bCA_aCA_dCA_iCA } - replace{ @atom:337 @atom:337_bCM_aCM_dCM_iCM } - replace{ @atom:338 @atom:338_bCM_aCM_dCM_iCM } - replace{ @atom:339 @atom:339_bH~_aH~_dH~_iH~ } - replace{ @atom:340 @atom:340_bO~_aO~_dO~_iO~ } - replace{ @atom:341 @atom:341_bN2_aN2_dN2_iN2 } - replace{ @atom:342 @atom:342_bH~_aH~_dH~_iH~ } - replace{ @atom:343 @atom:343_bH~_aH~_dH~_iH~ } - replace{ @atom:344 @atom:344_bHC_aHC_dHC_iHC } - replace{ @atom:345 @atom:345_bHA_aHA_dHA_iHA } - replace{ @atom:346 @atom:346_bNC_aNC_dNC_iNC } - replace{ @atom:347 @atom:347_bCQ_aCQ_dCQ_iCQ } - replace{ @atom:348 @atom:348_bNC_aNC_dNC_iNC } - replace{ @atom:349 @atom:349_bCB_aCB_dCB_iCB } - replace{ @atom:350 @atom:350_bCB_aCB_dCB_iCB } - replace{ @atom:351 @atom:351_bCA_aCA_dCA_iCA } - replace{ @atom:352 @atom:352_bNB_aNB_dNB_iNB } - replace{ @atom:353 @atom:353_bCR_aCR_dCR_iCR } - replace{ @atom:354 @atom:354_bNA_aNA_dNA_iNA } - replace{ @atom:355 @atom:355_bHA_aHA_dHA_iHA } - replace{ @atom:356 @atom:356_bN2_aN2_dN2_iN2 } - replace{ @atom:357 @atom:357_bH~_aH~_dH~_iH~ } - replace{ @atom:358 @atom:358_bH~_aH~_dH~_iH~ } - replace{ @atom:359 @atom:359_bHA_aHA_dHA_iHA } - replace{ @atom:360 @atom:360_bH~_aH~_dH~_iH~ } - replace{ @atom:361 @atom:361_bNA_aNA_dNA_iNA } - replace{ @atom:362 @atom:362_bCA_aCA_dCA_iCA } - replace{ @atom:363 @atom:363_bNC_aNC_dNC_iNC } - replace{ @atom:364 @atom:364_bCB_aCB_dCB_iCB } - replace{ @atom:365 @atom:365_bCB_aCB_dCB_iCB } - replace{ @atom:366 @atom:366_bC~_aC~_dC~_iC~ } - replace{ @atom:367 @atom:367_bH~_aH~_dH~_iH~ } - replace{ @atom:368 @atom:368_bN2_aN2_dN2_iN2 } - replace{ @atom:369 @atom:369_bH~_aH~_dH~_iH~ } - replace{ @atom:370 @atom:370_bO~_aO~_dO~_iO~ } - replace{ @atom:371 @atom:371_bCT_aCT_dCT_iCT } - replace{ @atom:372 @atom:372_bHC_aHC_dHC_iHC } - replace{ @atom:373 @atom:373_bCT_aCT_dCT_iCT } - replace{ @atom:374 @atom:374_bHC_aHC_dHC_iHC } - replace{ @atom:375 @atom:375_bCT_aCT_dCT_iCT } - replace{ @atom:376 @atom:376_bHC_aHC_dHC_iHC } - replace{ @atom:377 @atom:377_bNA_aNA_dNA_iNA } - replace{ @atom:378 @atom:378_bC~_aC~_dC~_iC~ } - replace{ @atom:379 @atom:379_bNA_aNA_dNA_iNA } - replace{ @atom:380 @atom:380_bCA_aCA_dCA_iCA } - replace{ @atom:381 @atom:381_bCM_aCM_dCM_iCM } - replace{ @atom:382 @atom:382_bCM_aCM_dCM_iCM } - replace{ @atom:383 @atom:383_bH~_aH~_dH~_iH~ } - replace{ @atom:384 @atom:384_bO~_aO~_dO~_iO~ } - replace{ @atom:385 @atom:385_bH~_aH~_dH~_iH~ } - replace{ @atom:386 @atom:386_bN2_aN2_dN2_iN2 } - replace{ @atom:387 @atom:387_bH~_aH~_dH~_iH~ } - replace{ @atom:388 @atom:388_bH~_aH~_dH~_iH~ } - replace{ @atom:389 @atom:389_bHA_aHA_dHA_iHA } - replace{ @atom:390 @atom:390_bHA_aHA_dHA_iHA } - replace{ @atom:391 @atom:391_bCT_aCT_dCT_iCT } - replace{ @atom:392 @atom:392_bHC_aHC_dHC_iHC } - replace{ @atom:393 @atom:393_bP~_aP~_dP~_iP~ } - replace{ @atom:394 @atom:394_bO2_aO2_dO2_iO2 } - replace{ @atom:395 @atom:395_bOS_aOS_dOS_iOS } - replace{ @atom:396 @atom:396_bCT_aCT_dCT_iCT } - replace{ @atom:397 @atom:397_bCM_aCM_dCM_iCM } - replace{ @atom:398 @atom:398_bCl_aCl_dCl_iCl } - replace{ @atom:399 @atom:399_bCM_aCM_dCM_iCM } - replace{ @atom:400 @atom:400_bF~_aF~_dF~_iF~ } - replace{ @atom:401 @atom:401_bCl_aCl_dCl_iCl } - replace{ @atom:402 @atom:402_bBr_aBr_dBr_iBr } - replace{ @atom:403 @atom:403_bI~_aI~_dI~_iI~ } - replace{ @atom:405 @atom:405_bN3_aN3_dN3_iN3 } - replace{ @atom:406 @atom:406_bLi_aLi_dLi_iLi } - replace{ @atom:407 @atom:407_bNa_aNa_dNa_iNa } - replace{ @atom:408 @atom:408_bK~_aK~_dK~_iK~ } - replace{ @atom:409 @atom:409_bRb_aRb_dRb_iRb } - replace{ @atom:410 @atom:410_bCs_aCs_dCs_iCs } - replace{ @atom:411 @atom:411_bMg_aMg_dMg_iMg } - replace{ @atom:412 @atom:412_bCa_aCa_dCa_iCa } - replace{ @atom:413 @atom:413_bSr_aSr_dSr_iSr } - replace{ @atom:414 @atom:414_bBa_aBa_dBa_iBa } - replace{ @atom:415 @atom:415_bC3_aC3_dC3_iC3 } - replace{ @atom:416 @atom:416_bHC_aHC_dHC_iHC } - replace{ @atom:417 @atom:417_bSH_aSH_dSH_iSH } - replace{ @atom:418 @atom:418_bC3_aC3_dC3_iC3 } - replace{ @atom:419 @atom:419_bHC_aHC_dHC_iHC } - replace{ @atom:420 @atom:420_bOH_aOH_dOH_iOH } - replace{ @atom:421 @atom:421_bCT_aCT_dCT_iCT } - replace{ @atom:422 @atom:422_bHC_aHC_dHC_iHC } - replace{ @atom:423 @atom:423_bCZ_aCZ_dCZ_iCZ } - replace{ @atom:424 @atom:424_bNZ_aNZ_dNZ_iNZ } - replace{ @atom:425 @atom:425_bC3_aC3_dC3_iC3 } - replace{ @atom:426 @atom:426_bHC_aHC_dHC_iHC } - replace{ @atom:427 @atom:427_bNC_aNC_dNC_iNC } - replace{ @atom:428 @atom:428_bH~_aH~_dH~_iH~ } - replace{ @atom:429 @atom:429_bC3_aC3_dC3_iC3 } - replace{ @atom:430 @atom:430_bHC_aHC_dHC_iHC } - replace{ @atom:431 @atom:431_bCT_aCT_dCT_iCT } - replace{ @atom:432 @atom:432_bHC_aHC_dHC_iHC } - replace{ @atom:433 @atom:433_bLP_aLP_dLP_iLP } - replace{ @atom:434 @atom:434_bOH_aOH_dOH_iOH } - replace{ @atom:435 @atom:435_bHO_aHO_dHO_iHO } - replace{ @atom:436 @atom:436_bU~_aU~_dU~_iU~ } - replace{ @atom:437 @atom:437_bOU_aOU_dOU_iOU } - replace{ @atom:438 @atom:438_bCT_aCT_dCT_iCT } - replace{ @atom:439 @atom:439_bOS_aOS_dOS_iOS } - replace{ @atom:440 @atom:440_bP~_aP~_dP~_iP~ } - replace{ @atom:441 @atom:441_bO2_aO2_dO2_iO2 } - replace{ @atom:442 @atom:442_bOS_aOS_dOS_iOS } - replace{ @atom:443 @atom:443_bCT_aCT_dCT_iCT } - replace{ @atom:444 @atom:444_bHC_aHC_dHC_iHC } - replace{ @atom:445 @atom:445_bP~_aP~_dP~_iP~ } - replace{ @atom:446 @atom:446_bO2_aO2_dO2_iO2 } - replace{ @atom:447 @atom:447_bOS_aOS_dOS_iOS } - replace{ @atom:448 @atom:448_bCT_aCT_dCT_iCT } - replace{ @atom:449 @atom:449_bHC_aHC_dHC_iHC } - replace{ @atom:450 @atom:450_bP~_aP~_dP~_iP~ } - replace{ @atom:451 @atom:451_bO2_aO2_dO2_iO2 } - replace{ @atom:452 @atom:452_bOS_aOS_dOS_iOS } - replace{ @atom:453 @atom:453_bCT_aCT_dCT_iCT } - replace{ @atom:454 @atom:454_bHC_aHC_dHC_iHC } - replace{ @atom:455 @atom:455_bCT_aCT_dCT_iCT } - replace{ @atom:456 @atom:456_bHC_aHC_dHC_iHC } - replace{ @atom:457 @atom:457_bCA_aCA_dCA_iCA } - replace{ @atom:458 @atom:458_bCT_aCT_dCT_iCT } - replace{ @atom:459 @atom:459_bHC_aHC_dHC_iHC } - replace{ @atom:460 @atom:460_bCA_aCA_dCA_iCA } - replace{ @atom:461 @atom:461_bCT_aCT_dCT_iCT } - replace{ @atom:462 @atom:462_bHC_aHC_dHC_iHC } - replace{ @atom:463 @atom:463_bCA_aCA_dCA_iCA } - replace{ @atom:464 @atom:464_bCT_aCT_dCT_iCT } - replace{ @atom:465 @atom:465_bC~_aC~_dC~_iC~ } - replace{ @atom:466 @atom:466_bO~_aO~_dO~_iO~ } - replace{ @atom:467 @atom:467_bOS_aOS_dOS_iOS } - replace{ @atom:468 @atom:468_bCT_aCT_dCT_iCT } - replace{ @atom:469 @atom:469_bHC_aHC_dHC_iHC } - replace{ @atom:470 @atom:470_bC~_aC~_dC~_iC~ } - replace{ @atom:471 @atom:471_bC~_aC~_dC~_iC~ } - replace{ @atom:472 @atom:472_bCA_aCA_dCA_iCA } - replace{ @atom:473 @atom:473_bOS_aOS_dOS_iOS } - replace{ @atom:474 @atom:474_bSY_aSY_dSY_iSY } - replace{ @atom:475 @atom:475_bOY_aOY_dOY_iOY } - replace{ @atom:476 @atom:476_bCT_aCT_dCT_iCT } - replace{ @atom:477 @atom:477_bHC_aHC_dHC_iHC } - replace{ @atom:478 @atom:478_bN~_aN~_dN~_iN~ } - replace{ @atom:479 @atom:479_bH~_aH~_dH~_iH~ } - replace{ @atom:480 @atom:480_bN~_aN~_dN~_iN~ } - replace{ @atom:481 @atom:481_bH~_aH~_dH~_iH~ } - replace{ @atom:482 @atom:482_bCT_aCT_dCT_iCT } - replace{ @atom:483 @atom:483_bHC_aHC_dHC_iHC } - replace{ @atom:484 @atom:484_bCT_aCT_dCT_iCT } - replace{ @atom:485 @atom:485_bHC_aHC_dHC_iHC } - replace{ @atom:486 @atom:486_bCT_aCT_dCT_iCT } - replace{ @atom:487 @atom:487_bHC_aHC_dHC_iHC } - replace{ @atom:488 @atom:488_bCA_aCA_dCA_iCA } - replace{ @atom:489 @atom:489_bCA_aCA_dCA_iCA } - replace{ @atom:490 @atom:490_bCT_aCT_dCT_iCT } - replace{ @atom:491 @atom:491_bCT_aCT_dCT_iCT } - replace{ @atom:492 @atom:492_bCT_aCT_dCT_iCT } - replace{ @atom:493 @atom:493_bSY_aSY_dSY_iSY } - replace{ @atom:494 @atom:494_bOY_aOY_dOY_iOY } - replace{ @atom:495 @atom:495_bSZ_aSZ_dSZ_iSZ } - replace{ @atom:496 @atom:496_bSZ_aSZ_dSZ_iSZ } - replace{ @atom:497 @atom:497_bOY_aOY_dOY_iOY } - replace{ @atom:498 @atom:498_bCT_aCT_dCT_iCT } - replace{ @atom:499 @atom:499_bCT_aCT_dCT_iCT } - replace{ @atom:500 @atom:500_bCS_aCS_dCS_iCS } - replace{ @atom:501 @atom:501_bCB_aCB_dCB_iCB } - replace{ @atom:502 @atom:502_bCN_aCN_dCN_iCN } - replace{ @atom:503 @atom:503_bNA_aNA_dNA_iNA } - replace{ @atom:504 @atom:504_bH~_aH~_dH~_iH~ } - replace{ @atom:505 @atom:505_bCT_aCT_dCT_iCT } - replace{ @atom:506 @atom:506_bCR_aCR_dCR_iCR } - replace{ @atom:507 @atom:507_bCV_aCV_dCV_iCV } - replace{ @atom:508 @atom:508_bCW_aCW_dCW_iCW } - replace{ @atom:509 @atom:509_bCR_aCR_dCR_iCR } - replace{ @atom:510 @atom:510_bCX_aCX_dCX_iCX } - replace{ @atom:511 @atom:511_bNB_aNB_dNB_iNB } - replace{ @atom:512 @atom:512_bNA_aNA_dNA_iNA } - replace{ @atom:513 @atom:513_bH~_aH~_dH~_iH~ } - replace{ @atom:514 @atom:514_bCW_aCW_dCW_iCW } - replace{ @atom:515 @atom:515_bCT_aCT_dCT_iCT } - replace{ @atom:516 @atom:516_bCT_aCT_dCT_iCT } - replace{ @atom:517 @atom:517_bCM_aCM_dCM_iCM } - replace{ @atom:518 @atom:518_bCM_aCM_dCM_iCM } - replace{ @atom:519 @atom:519_bC!_aC!_dC!_iC! } - replace{ @atom:520 @atom:520_bNC_aNC_dNC_iNC } - replace{ @atom:521 @atom:521_bCA_aCA_dCA_iCA } - replace{ @atom:522 @atom:522_bCA_aCA_dCA_iCA } - replace{ @atom:523 @atom:523_bCA_aCA_dCA_iCA } - replace{ @atom:524 @atom:524_bHA_aHA_dHA_iHA } - replace{ @atom:525 @atom:525_bHA_aHA_dHA_iHA } - replace{ @atom:526 @atom:526_bHA_aHA_dHA_iHA } - replace{ @atom:527 @atom:527_bNC_aNC_dNC_iNC } - replace{ @atom:528 @atom:528_bCA_aCA_dCA_iCA } - replace{ @atom:529 @atom:529_bHA_aHA_dHA_iHA } - replace{ @atom:530 @atom:530_bNC_aNC_dNC_iNC } - replace{ @atom:531 @atom:531_bCQ_aCQ_dCQ_iCQ } - replace{ @atom:532 @atom:532_bCA_aCA_dCA_iCA } - replace{ @atom:533 @atom:533_bCA_aCA_dCA_iCA } - replace{ @atom:534 @atom:534_bHA_aHA_dHA_iHA } - replace{ @atom:535 @atom:535_bHA_aHA_dHA_iHA } - replace{ @atom:536 @atom:536_bHA_aHA_dHA_iHA } - replace{ @atom:537 @atom:537_bNC_aNC_dNC_iNC } - replace{ @atom:538 @atom:538_bCA_aCA_dCA_iCA } - replace{ @atom:539 @atom:539_bCA_aCA_dCA_iCA } - replace{ @atom:540 @atom:540_bHA_aHA_dHA_iHA } - replace{ @atom:541 @atom:541_bHA_aHA_dHA_iHA } - replace{ @atom:542 @atom:542_bNA_aNA_dNA_iNA } - replace{ @atom:543 @atom:543_bCW_aCW_dCW_iCW } - replace{ @atom:544 @atom:544_bCS_aCS_dCS_iCS } - replace{ @atom:545 @atom:545_bH~_aH~_dH~_iH~ } - replace{ @atom:546 @atom:546_bHA_aHA_dHA_iHA } - replace{ @atom:547 @atom:547_bHA_aHA_dHA_iHA } - replace{ @atom:548 @atom:548_bNA_aNA_dNA_iNA } - replace{ @atom:549 @atom:549_bNB_aNB_dNB_iNB } - replace{ @atom:550 @atom:550_bCU_aCU_dCU_iCU } - replace{ @atom:551 @atom:551_bCS_aCS_dCS_iCS } - replace{ @atom:552 @atom:552_bCW_aCW_dCW_iCW } - replace{ @atom:553 @atom:553_bH~_aH~_dH~_iH~ } - replace{ @atom:554 @atom:554_bHA_aHA_dHA_iHA } - replace{ @atom:555 @atom:555_bHA_aHA_dHA_iHA } - replace{ @atom:556 @atom:556_bHA_aHA_dHA_iHA } - replace{ @atom:557 @atom:557_bNA_aNA_dNA_iNA } - replace{ @atom:558 @atom:558_bCR_aCR_dCR_iCR } - replace{ @atom:559 @atom:559_bNB_aNB_dNB_iNB } - replace{ @atom:560 @atom:560_bCV_aCV_dCV_iCV } - replace{ @atom:561 @atom:561_bCW_aCW_dCW_iCW } - replace{ @atom:562 @atom:562_bH~_aH~_dH~_iH~ } - replace{ @atom:563 @atom:563_bHA_aHA_dHA_iHA } - replace{ @atom:564 @atom:564_bHA_aHA_dHA_iHA } - replace{ @atom:565 @atom:565_bHA_aHA_dHA_iHA } - replace{ @atom:566 @atom:566_bOA_aOA_dOA_iOA } - replace{ @atom:567 @atom:567_bCW_aCW_dCW_iCW } - replace{ @atom:568 @atom:568_bCS_aCS_dCS_iCS } - replace{ @atom:569 @atom:569_bHA_aHA_dHA_iHA } - replace{ @atom:570 @atom:570_bHA_aHA_dHA_iHA } - replace{ @atom:571 @atom:571_bOS_aOS_dOS_iOS } - replace{ @atom:572 @atom:572_bCR_aCR_dCR_iCR } - replace{ @atom:573 @atom:573_bNB_aNB_dNB_iNB } - replace{ @atom:574 @atom:574_bCV_aCV_dCV_iCV } - replace{ @atom:575 @atom:575_bCW_aCW_dCW_iCW } - replace{ @atom:576 @atom:576_bHA_aHA_dHA_iHA } - replace{ @atom:577 @atom:577_bHA_aHA_dHA_iHA } - replace{ @atom:578 @atom:578_bHA_aHA_dHA_iHA } - replace{ @atom:579 @atom:579_bOS_aOS_dOS_iOS } - replace{ @atom:580 @atom:580_bNB_aNB_dNB_iNB } - replace{ @atom:581 @atom:581_bCU_aCU_dCU_iCU } - replace{ @atom:582 @atom:582_bCS_aCS_dCS_iCS } - replace{ @atom:583 @atom:583_bCW_aCW_dCW_iCW } - replace{ @atom:584 @atom:584_bHA_aHA_dHA_iHA } - replace{ @atom:585 @atom:585_bHA_aHA_dHA_iHA } - replace{ @atom:586 @atom:586_bHA_aHA_dHA_iHA } - replace{ @atom:587 @atom:587_bNA_aNA_dNA_iNA } - replace{ @atom:588 @atom:588_bCW_aCW_dCW_iCW } - replace{ @atom:589 @atom:589_bCS_aCS_dCS_iCS } - replace{ @atom:590 @atom:590_bCA_aCA_dCA_iCA } - replace{ @atom:591 @atom:591_bCA_aCA_dCA_iCA } - replace{ @atom:592 @atom:592_bCA_aCA_dCA_iCA } - replace{ @atom:593 @atom:593_bCA_aCA_dCA_iCA } - replace{ @atom:594 @atom:594_bCW_aCW_dCW_iCW } - replace{ @atom:595 @atom:595_bCS_aCS_dCS_iCS } - replace{ @atom:596 @atom:596_bH~_aH~_dH~_iH~ } - replace{ @atom:597 @atom:597_bHA_aHA_dHA_iHA } - replace{ @atom:598 @atom:598_bHA_aHA_dHA_iHA } - replace{ @atom:599 @atom:599_bHA_aHA_dHA_iHA } - replace{ @atom:600 @atom:600_bHA_aHA_dHA_iHA } - replace{ @atom:601 @atom:601_bHA_aHA_dHA_iHA } - replace{ @atom:602 @atom:602_bHA_aHA_dHA_iHA } - replace{ @atom:603 @atom:603_bNC_aNC_dNC_iNC } - replace{ @atom:604 @atom:604_bCA_aCA_dCA_iCA } - replace{ @atom:605 @atom:605_bCA_aCA_dCA_iCA } - replace{ @atom:606 @atom:606_bCA_aCA_dCA_iCA } - replace{ @atom:607 @atom:607_bCA_aCA_dCA_iCA } - replace{ @atom:608 @atom:608_bCA_aCA_dCA_iCA } - replace{ @atom:609 @atom:609_bCA_aCA_dCA_iCA } - replace{ @atom:610 @atom:610_bCA_aCA_dCA_iCA } - replace{ @atom:611 @atom:611_bCA_aCA_dCA_iCA } - replace{ @atom:612 @atom:612_bCA_aCA_dCA_iCA } - replace{ @atom:613 @atom:613_bHA_aHA_dHA_iHA } - replace{ @atom:614 @atom:614_bHA_aHA_dHA_iHA } - replace{ @atom:615 @atom:615_bHA_aHA_dHA_iHA } - replace{ @atom:616 @atom:616_bHA_aHA_dHA_iHA } - replace{ @atom:617 @atom:617_bHA_aHA_dHA_iHA } - replace{ @atom:618 @atom:618_bHA_aHA_dHA_iHA } - replace{ @atom:619 @atom:619_bHA_aHA_dHA_iHA } - replace{ @atom:620 @atom:620_bNC_aNC_dNC_iNC } - replace{ @atom:621 @atom:621_bCQ_aCQ_dCQ_iCQ } - replace{ @atom:622 @atom:622_bNC_aNC_dNC_iNC } - replace{ @atom:623 @atom:623_bCB_aCB_dCB_iCB } - replace{ @atom:624 @atom:624_bCB_aCB_dCB_iCB } - replace{ @atom:625 @atom:625_bCA_aCA_dCA_iCA } - replace{ @atom:626 @atom:626_bNB_aNB_dNB_iNB } - replace{ @atom:627 @atom:627_bCR_aCR_dCR_iCR } - replace{ @atom:628 @atom:628_bNA_aNA_dNA_iNA } - replace{ @atom:629 @atom:629_bHA_aHA_dHA_iHA } - replace{ @atom:630 @atom:630_bHA_aHA_dHA_iHA } - replace{ @atom:631 @atom:631_bHA_aHA_dHA_iHA } - replace{ @atom:632 @atom:632_bH~_aH~_dH~_iH~ } - replace{ @atom:633 @atom:633_bSA_aSA_dSA_iSA } - replace{ @atom:634 @atom:634_bCR_aCR_dCR_iCR } - replace{ @atom:635 @atom:635_bNB_aNB_dNB_iNB } - replace{ @atom:636 @atom:636_bCV_aCV_dCV_iCV } - replace{ @atom:637 @atom:637_bCW_aCW_dCW_iCW } - replace{ @atom:638 @atom:638_bHA_aHA_dHA_iHA } - replace{ @atom:639 @atom:639_bHA_aHA_dHA_iHA } - replace{ @atom:640 @atom:640_bHA_aHA_dHA_iHA } - replace{ @atom:641 @atom:641_bNC_aNC_dNC_iNC } - replace{ @atom:642 @atom:642_bCQ_aCQ_dCQ_iCQ } - replace{ @atom:643 @atom:643_bHA_aHA_dHA_iHA } - replace{ @atom:644 @atom:644_bCA_aCA_dCA_iCA } - replace{ @atom:645 @atom:645_bCT_aCT_dCT_iCT } - replace{ @atom:646 @atom:646_bNC_aNC_dNC_iNC } - replace{ @atom:647 @atom:647_bCA_aCA_dCA_iCA } - replace{ @atom:648 @atom:648_bCA_aCA_dCA_iCA } - replace{ @atom:649 @atom:649_bCA_aCA_dCA_iCA } - replace{ @atom:650 @atom:650_bCA_aCA_dCA_iCA } - replace{ @atom:651 @atom:651_bCA_aCA_dCA_iCA } - replace{ @atom:652 @atom:652_bCA_aCA_dCA_iCA } - replace{ @atom:653 @atom:653_bHA_aHA_dHA_iHA } - replace{ @atom:654 @atom:654_bHA_aHA_dHA_iHA } - replace{ @atom:655 @atom:655_bHA_aHA_dHA_iHA } - replace{ @atom:656 @atom:656_bHA_aHA_dHA_iHA } - replace{ @atom:657 @atom:657_bNA_aNA_dNA_iNA } - replace{ @atom:658 @atom:658_bCR_aCR_dCR_iCR } - replace{ @atom:659 @atom:659_bNB_aNB_dNB_iNB } - replace{ @atom:660 @atom:660_bCV_aCV_dCV_iCV } - replace{ @atom:661 @atom:661_bCW_aCW_dCW_iCW } - replace{ @atom:662 @atom:662_bCT_aCT_dCT_iCT } - replace{ @atom:663 @atom:663_bHA_aHA_dHA_iHA } - replace{ @atom:664 @atom:664_bHA_aHA_dHA_iHA } - replace{ @atom:665 @atom:665_bHA_aHA_dHA_iHA } - replace{ @atom:666 @atom:666_bHC_aHC_dHC_iHC } - replace{ @atom:667 @atom:667_bCT_aCT_dCT_iCT } - replace{ @atom:668 @atom:668_bCT_aCT_dCT_iCT } - replace{ @atom:669 @atom:669_bCT_aCT_dCT_iCT } - replace{ @atom:670 @atom:670_bCT_aCT_dCT_iCT } - replace{ @atom:671 @atom:671_bCT_aCT_dCT_iCT } - replace{ @atom:672 @atom:672_bCT_aCT_dCT_iCT } - replace{ @atom:673 @atom:673_bCT_aCT_dCT_iCT } - replace{ @atom:674 @atom:674_bCT_aCT_dCT_iCT } - replace{ @atom:675 @atom:675_bCT_aCT_dCT_iCT } - replace{ @atom:676 @atom:676_bCT_aCT_dCT_iCT } - replace{ @atom:677 @atom:677_bCT_aCT_dCT_iCT } - replace{ @atom:678 @atom:678_bCT_aCT_dCT_iCT } - replace{ @atom:679 @atom:679_bCT_aCT_dCT_iCT } - replace{ @atom:680 @atom:680_bCT_aCT_dCT_iCT } - replace{ @atom:681 @atom:681_bCT_aCT_dCT_iCT } - replace{ @atom:682 @atom:682_bSH_aSH_dSH_iSH } - replace{ @atom:683 @atom:683_bHS_aHS_dHS_iHS } - replace{ @atom:684 @atom:684_bCA_aCA_dCA_iCA } - replace{ @atom:685 @atom:685_bC^_aC^_dC^_iC^ } - replace{ @atom:686 @atom:686_bN^_aN^_dN^_iN^ } - replace{ @atom:687 @atom:687_bCY_aCY_dCY_iCY } - replace{ @atom:688 @atom:688_bCY_aCY_dCY_iCY } - replace{ @atom:689 @atom:689_bCT_aCT_dCT_iCT } - replace{ @atom:690 @atom:690_bC!_aC!_dC!_iC! } - replace{ @atom:691 @atom:691_bC!_aC!_dC!_iC! } - replace{ @atom:692 @atom:692_bC!_aC!_dC!_iC! } - replace{ @atom:693 @atom:693_bC!_aC!_dC!_iC! } - replace{ @atom:694 @atom:694_bC!_aC!_dC!_iC! } - replace{ @atom:695 @atom:695_bC!_aC!_dC!_iC! } - replace{ @atom:696 @atom:696_bS~_aS~_dS~_iS~ } - replace{ @atom:697 @atom:697_bAc_aAc_dAc_iAc } - replace{ @atom:698 @atom:698_bTh_aTh_dTh_iTh } - replace{ @atom:699 @atom:699_bAm_aAm_dAm_iAm } - replace{ @atom:700 @atom:700_bC+_aC+_dC+_iC+ } - replace{ @atom:701 @atom:701_bCT_aCT_dCT_iCT } - replace{ @atom:702 @atom:702_bHC_aHC_dHC_iHC } - replace{ @atom:703 @atom:703_bLa_aLa_dLa_iLa } - replace{ @atom:704 @atom:704_bNd_aNd_dNd_iNd } - replace{ @atom:705 @atom:705_bEu_aEu_dEu_iEu } - replace{ @atom:706 @atom:706_bGd_aGd_dGd_iGd } - replace{ @atom:707 @atom:707_bYb_aYb_dYb_iYb } - replace{ @atom:708 @atom:708_bCM_aCM_dCM_iCM } - replace{ @atom:709 @atom:709_bCl_aCl_dCl_iCl } - replace{ @atom:710 @atom:710_bHC_aHC_dHC_iHC } - replace{ @atom:711 @atom:711_bCY_aCY_dCY_iCY } - replace{ @atom:712 @atom:712_bCY_aCY_dCY_iCY } - replace{ @atom:713 @atom:713_bCY_aCY_dCY_iCY } - replace{ @atom:714 @atom:714_bCY_aCY_dCY_iCY } - replace{ @atom:715 @atom:715_bCY_aCY_dCY_iCY } - replace{ @atom:716 @atom:716_bCY_aCY_dCY_iCY } - replace{ @atom:718 @atom:718_bCA_aCA_dCA_iCA } - replace{ @atom:719 @atom:719_bF~_aF~_dF~_iF~ } - replace{ @atom:720 @atom:720_bCA_aCA_dCA_iCA } - replace{ @atom:721 @atom:721_bF~_aF~_dF~_iF~ } - replace{ @atom:722 @atom:722_bBr_aBr_dBr_iBr } - replace{ @atom:723 @atom:723_bC2_aC2_dC2_iC2 } - replace{ @atom:724 @atom:724_bCA_aCA_dCA_iCA } - replace{ @atom:725 @atom:725_bCT_aCT_dCT_iCT } - replace{ @atom:726 @atom:726_bF~_aF~_dF~_iF~ } - replace{ @atom:727 @atom:727_bCA_aCA_dCA_iCA } - replace{ @atom:728 @atom:728_bF~_aF~_dF~_iF~ } - replace{ @atom:729 @atom:729_bCA_aCA_dCA_iCA } - replace{ @atom:730 @atom:730_bBr_aBr_dBr_iBr } - replace{ @atom:731 @atom:731_bCA_aCA_dCA_iCA } - replace{ @atom:732 @atom:732_bI~_aI~_dI~_iI~ } - replace{ @atom:733 @atom:733_bCY_aCY_dCY_iCY } - replace{ @atom:734 @atom:734_bSH_aSH_dSH_iSH } - replace{ @atom:735 @atom:735_bCA_aCA_dCA_iCA } - replace{ @atom:736 @atom:736_bCA_aCA_dCA_iCA } - replace{ @atom:737 @atom:737_bCA_aCA_dCA_iCA } - replace{ @atom:738 @atom:738_bCA_aCA_dCA_iCA } - replace{ @atom:739 @atom:739_bCA_aCA_dCA_iCA } - replace{ @atom:740 @atom:740_bHA_aHA_dHA_iHA } - replace{ @atom:741 @atom:741_bHA_aHA_dHA_iHA } - replace{ @atom:742 @atom:742_bCA_aCA_dCA_iCA } - replace{ @atom:743 @atom:743_bN2_aN2_dN2_iN2 } - replace{ @atom:744 @atom:744_bH~_aH~_dH~_iH~ } - replace{ @atom:745 @atom:745_bH~_aH~_dH~_iH~ } - replace{ @atom:746 @atom:746_bHA_aHA_dHA_iHA } - replace{ @atom:747 @atom:747_bCT_aCT_dCT_iCT } - replace{ @atom:748 @atom:748_bCT_aCT_dCT_iCT } - replace{ @atom:749 @atom:749_bNY_aNY_dNY_iNY } - replace{ @atom:750 @atom:750_bNC_aNC_dNC_iNC } - replace{ @atom:751 @atom:751_bNY_aNY_dNY_iNY } - replace{ @atom:752 @atom:752_bCA_aCA_dCA_iCA } - replace{ @atom:753 @atom:753_bNZ_aNZ_dNZ_iNZ } - replace{ @atom:754 @atom:754_bCZ_aCZ_dCZ_iCZ } - replace{ @atom:755 @atom:755_bCT_aCT_dCT_iCT } - replace{ @atom:756 @atom:756_bCT_aCT_dCT_iCT } - replace{ @atom:757 @atom:757_bCT_aCT_dCT_iCT } - replace{ @atom:758 @atom:758_bCT_aCT_dCT_iCT } - replace{ @atom:759 @atom:759_bHC_aHC_dHC_iHC } - replace{ @atom:760 @atom:760_bNO_aNO_dNO_iNO } - replace{ @atom:761 @atom:761_bON_aON_dON_iON } - replace{ @atom:762 @atom:762_bCT_aCT_dCT_iCT } - replace{ @atom:763 @atom:763_bHC_aHC_dHC_iHC } - replace{ @atom:764 @atom:764_bCT_aCT_dCT_iCT } - replace{ @atom:765 @atom:765_bCT_aCT_dCT_iCT } - replace{ @atom:766 @atom:766_bCT_aCT_dCT_iCT } - replace{ @atom:767 @atom:767_bNO_aNO_dNO_iNO } - replace{ @atom:768 @atom:768_bCA_aCA_dCA_iCA } - replace{ @atom:769 @atom:769_bCT_aCT_dCT_iCT } - replace{ @atom:770 @atom:770_bNC_aNC_dNC_iNC } - replace{ @atom:771 @atom:771_bO~_aO~_dO~_iO~ } - replace{ @atom:772 @atom:772_bC~_aC~_dC~_iC~ } - replace{ @atom:773 @atom:773_bOS_aOS_dOS_iOS } - replace{ @atom:774 @atom:774_bCT_aCT_dCT_iCT } - replace{ @atom:775 @atom:775_bCT_aCT_dCT_iCT } - replace{ @atom:776 @atom:776_bCT_aCT_dCT_iCT } - replace{ @atom:777 @atom:777_bHC_aHC_dHC_iHC } - replace{ @atom:778 @atom:778_bHC_aHC_dHC_iHC } - replace{ @atom:779 @atom:779_bHC_aHC_dHC_iHC } - replace{ @atom:780 @atom:780_bOS_aOS_dOS_iOS } - replace{ @atom:781 @atom:781_bP+_aP+_dP+_iP+ } - replace{ @atom:782 @atom:782_bCT_aCT_dCT_iCT } - replace{ @atom:783 @atom:783_bCT_aCT_dCT_iCT } - replace{ @atom:784 @atom:784_bHC_aHC_dHC_iHC } - replace{ @atom:785 @atom:785_bP~_aP~_dP~_iP~ } - replace{ @atom:786 @atom:786_bF~_aF~_dF~_iF~ } - replace{ @atom:787 @atom:787_bN~_aN~_dN~_iN~ } - replace{ @atom:788 @atom:788_bO~_aO~_dO~_iO~ } - replace{ @atom:789 @atom:789_bCT_aCT_dCT_iCT } - replace{ @atom:790 @atom:790_bCA_aCA_dCA_iCA } - replace{ @atom:791 @atom:791_bCF_aCF_dCF_iCF } - replace{ @atom:792 @atom:792_bF~_aF~_dF~_iF~ } - replace{ @atom:793 @atom:793_bCA_aCA_dCA_iCA } - replace{ @atom:794 @atom:794_bHC_aHC_dHC_iHC } - replace{ @atom:798 @atom:798_bCT_aCT_dCT_iCT } - replace{ @atom:799 @atom:799_bHC_aHC_dHC_iHC } - replace{ @atom:900 @atom:900_bNT_aNT_dNT_iNT } - replace{ @atom:901 @atom:901_bNT_aNT_dNT_iNT } - replace{ @atom:902 @atom:902_bNT_aNT_dNT_iNT } - replace{ @atom:903 @atom:903_bCT_aCT_dCT_iCT } - replace{ @atom:904 @atom:904_bCT_aCT_dCT_iCT } - replace{ @atom:905 @atom:905_bCT_aCT_dCT_iCT } - replace{ @atom:906 @atom:906_bCT_aCT_dCT_iCT } - replace{ @atom:907 @atom:907_bCT_aCT_dCT_iCT } - replace{ @atom:908 @atom:908_bCT_aCT_dCT_iCT } - replace{ @atom:909 @atom:909_bH~_aH~_dH~_iH~ } - replace{ @atom:910 @atom:910_bH~_aH~_dH~_iH~ } - replace{ @atom:911 @atom:911_bHC_aHC_dHC_iHC } - replace{ @atom:912 @atom:912_bCT_aCT_dCT_iCT } - replace{ @atom:913 @atom:913_bCT_aCT_dCT_iCT } - replace{ @atom:914 @atom:914_bCT_aCT_dCT_iCT } - replace{ @atom:915 @atom:915_bCT_aCT_dCT_iCT } - replace{ @atom:916 @atom:916_bCA_aCA_dCA_iCA } - replace{ @atom:917 @atom:917_bCA_aCA_dCA_iCA } - replace{ @atom:918 @atom:918_bCA_aCA_dCA_iCA } - replace{ @atom:919 @atom:919_bCT_aCT_dCT_iCT } - replace{ @atom:920 @atom:920_bCT_aCT_dCT_iCT } - replace{ @atom:921 @atom:921_bCT_aCT_dCT_iCT } - replace{ @atom:922 @atom:922_bCT_aCT_dCT_iCT } - replace{ @atom:923 @atom:923_bCT_aCT_dCT_iCT } - replace{ @atom:924 @atom:924_bCT_aCT_dCT_iCT } - replace{ @atom:925 @atom:925_bCZ_aCZ_dCZ_iCZ } - replace{ @atom:926 @atom:926_bHC_aHC_dHC_iHC } - replace{ @atom:927 @atom:927_bCT_aCT_dCT_iCT } - replace{ @atom:928 @atom:928_bCT_aCT_dCT_iCT } - replace{ @atom:929 @atom:929_bCT_aCT_dCT_iCT } - replace{ @atom:930 @atom:930_bCT_aCT_dCT_iCT } - replace{ @atom:931 @atom:931_bCO_aCO_dCO_iCO } - replace{ @atom:932 @atom:932_bCO_aCO_dCO_iCO } - replace{ @atom:933 @atom:933_bCO_aCO_dCO_iCO } - replace{ @atom:934 @atom:934_bOH_aOH_dOH_iOH } - replace{ @atom:935 @atom:935_bHO_aHO_dHO_iHO } - replace{ @atom:936 @atom:936_bN§_aN§_dN§_iN§ } - replace{ @atom:937 @atom:937_bN§_aN§_dN§_iN§ } - replace{ @atom:938 @atom:938_bN§_aN§_dN§_iN§ } - replace{ @atom:939 @atom:939_bCZ_aCZ_dCZ_iCZ } - replace{ @atom:940 @atom:940_bN3_aN3_dN3_iN3 } - replace{ @atom:941 @atom:941_bH3_aH3_dH3_iH3 } - replace{ @atom:942 @atom:942_bCT_aCT_dCT_iCT } - replace{ @atom:943 @atom:943_bCT_aCT_dCT_iCT } - replace{ @atom:944 @atom:944_bCT_aCT_dCT_iCT } - replace{ @atom:945 @atom:945_bCT_aCT_dCT_iCT } - replace{ @atom:946 @atom:946_bCW_aCW_dCW_iCW } - replace{ @atom:947 @atom:947_bCS_aCS_dCS_iCS } - replace{ @atom:948 @atom:948_bC!_aC!_dC!_iC! } - replace{ @atom:949 @atom:949_bC!_aC!_dC!_iC! } - replace{ @atom:950 @atom:950_bHC_aHC_dHC_iHC } - replace{ @atom:951 @atom:951_bCT_aCT_dCT_iCT } - replace{ @atom:952 @atom:952_bC~_aC~_dC~_iC~ } - replace{ @atom:953 @atom:953_bN3_aN3_dN3_iN3 } - replace{ @atom:954 @atom:954_bO2_aO2_dO2_iO2 } - replace{ @atom:955 @atom:955_bH3_aH3_dH3_iH3 } - replace{ @atom:956 @atom:956_bF~_aF~_dF~_iF~ } - replace{ @atom:957 @atom:957_bCT_aCT_dCT_iCT } - replace{ @atom:958 @atom:958_bHC_aHC_dHC_iHC } - replace{ @atom:959 @atom:959_bCT_aCT_dCT_iCT } - replace{ @atom:960 @atom:960_bCT_aCT_dCT_iCT } - replace{ @atom:961 @atom:961_bCF_aCF_dCF_iCF } - replace{ @atom:962 @atom:962_bCF_aCF_dCF_iCF } - replace{ @atom:963 @atom:963_bCF_aCF_dCF_iCF } - replace{ @atom:964 @atom:964_bCF_aCF_dCF_iCF } - replace{ @atom:965 @atom:965_bF~_aF~_dF~_iF~ } - replace{ @atom:966 @atom:966_bCT_aCT_dCT_iCT } - replace{ @atom:967 @atom:967_bHC_aHC_dHC_iHC } - replace{ @atom:968 @atom:968_bCT_aCT_dCT_iCT } - replace{ @atom:969 @atom:969_bCT_aCT_dCT_iCT } - replace{ @atom:970 @atom:970_bCl_aCl_dCl_iCl } - replace{ @atom:971 @atom:971_bCT_aCT_dCT_iCT } - replace{ @atom:972 @atom:972_bHC_aHC_dHC_iHC } - replace{ @atom:973 @atom:973_bCT_aCT_dCT_iCT } - replace{ @atom:974 @atom:974_bCT_aCT_dCT_iCT } - replace{ @atom:975 @atom:975_bBr_aBr_dBr_iBr } - replace{ @atom:976 @atom:976_bCT_aCT_dCT_iCT } - replace{ @atom:977 @atom:977_bHC_aHC_dHC_iHC } - replace{ @atom:978 @atom:978_bCT_aCT_dCT_iCT } - replace{ @atom:979 @atom:979_bCT_aCT_dCT_iCT } - replace{ @atom:980 @atom:980_bF~_aF~_dF~_iF~ } - replace{ @atom:981 @atom:981_bCl_aCl_dCl_iCl } - replace{ @atom:982 @atom:982_bBr_aBr_dBr_iBr } - replace{ @atom:983 @atom:983_bCA_aCA_dCA_iCA } - replace{ @atom:984 @atom:984_bOS_aOS_dOS_iOS } - replace{ @atom:985 @atom:985_bCT_aCT_dCT_iCT } - replace{ @atom:986 @atom:986_bF~_aF~_dF~_iF~ } - replace{ @atom:987 @atom:987_bN~_aN~_dN~_iN~ } - replace{ @atom:988 @atom:988_bCA_aCA_dCA_iCA } - replace{ @atom:989 @atom:989_bCT_aCT_dCT_iCT } - replace{ @atom:990 @atom:990_bC~_aC~_dC~_iC~ } - replace{ @atom:991 @atom:991_bC~_aC~_dC~_iC~ } - replace{ @atom:992 @atom:992_bO~_aO~_dO~_iO~ } - replace{ @atom:993 @atom:993_bN~_aN~_dN~_iN~ } - replace{ @atom:994 @atom:994_bH~_aH~_dH~_iH~ } - replace{ @atom:995 @atom:995_bOH_aOH_dOH_iOH } - replace{ @atom:996 @atom:996_bHO_aHO_dHO_iHO } - replace{ @atom:997 @atom:997_bCT_aCT_dCT_iCT } - replace{ @atom:998 @atom:998_bCT_aCT_dCT_iCT } - replace{ @atom:1000 @atom:1000_bC!_aC!_dC!_iC! } - replace{ @atom:1001 @atom:1001_bC!_aC!_dC!_iC! } - replace{ @atom:1002 @atom:1002_bC!_aC!_dC!_iC! } - replace{ @atom:1003 @atom:1003_bC!_aC!_dC!_iC! } - replace{ @atom:1004 @atom:1004_bCA_aCA_dCA_iCA } - replace{ @atom:1005 @atom:1005_bZn_aZn_dZn_iZn } - replace{ @atom:1006 @atom:1006_bXC_aXC_dXC_iXC } - replace{ @atom:1007 @atom:1007_bXB_aXB_dXB_iXB } - replace{ @atom:1008 @atom:1008_bXI_aXI_dXI_iXI } - replace{ @atom:1009 @atom:1009_bCA_aCA_dCA_iCA } - replace{ @atom:1010 @atom:1010_bCl_aCl_dCl_iCl } - replace{ @atom:1011 @atom:1011_bCT_aCT_dCT_iCT } - replace{ @atom:1012 @atom:1012_bCT_aCT_dCT_iCT } - replace{ @atom:1013 @atom:1013_bCT_aCT_dCT_iCT } - replace{ @atom:1014 @atom:1014_bI~_aI~_dI~_iI~ } - replace{ @atom:1015 @atom:1015_bHC_aHC_dHC_iHC } - replace{ @atom:1016 @atom:1016_bCA_aCA_dCA_iCA } - replace{ @atom:1017 @atom:1017_bBr_aBr_dBr_iBr } - replace{ @atom:1018 @atom:1018_bCA_aCA_dCA_iCA } - replace{ @atom:1019 @atom:1019_bI~_aI~_dI~_iI~ } - replace{ @atom:1021 @atom:1021_bN~_aN~_dN~_iN~ } - replace{ @atom:1022 @atom:1022_bCA_aCA_dCA_iCA } - replace{ @atom:1025 @atom:1025_bO^_aO^_dO^_iO^ } - replace{ @atom:1026 @atom:1026_bCY_aCY_dCY_iCY } - replace{ @atom:1027 @atom:1027_bCY_aCY_dCY_iCY } - replace{ @atom:1028 @atom:1028_bCY_aCY_dCY_iCY } - replace{ @atom:1029 @atom:1029_bHC_aHC_dHC_iHC } - replace{ @atom:1032 @atom:1032_bCA_aCA_dCA_iCA } - replace{ @atom:1033 @atom:1033_bN~_aN~_dN~_iN~ } - replace{ @atom:1034 @atom:1034_bCA_aCA_dCA_iCA } - replace{ @atom:1035 @atom:1035_bC~_aC~_dC~_iC~ } - replace{ @atom:1036 @atom:1036_bO~_aO~_dO~_iO~ } - replace{ @atom:1037 @atom:1037_bNM_aNM_dNM_iNM } - replace{ @atom:1038 @atom:1038_bCT_aCT_dCT_iCT } - replace{ @atom:1039 @atom:1039_bCT_aCT_dCT_iCT } - replace{ @atom:1040 @atom:1040_bCT_aCT_dCT_iCT } - replace{ @atom:1041 @atom:1041_bCT_aCT_dCT_iCT } - replace{ @atom:1042 @atom:1042_bHC_aHC_dHC_iHC } - replace{ @atom:1043 @atom:1043_bC~_aC~_dC~_iC~ } - replace{ @atom:1044 @atom:1044_bO~_aO~_dO~_iO~ } - replace{ @atom:1045 @atom:1045_bHC_aHC_dHC_iHC } - replace{ @atom:1049 @atom:1049_bCT_aCT_dCT_iCT } - replace{ @atom:1050 @atom:1050_bCT_aCT_dCT_iCT } - replace{ @atom:1051 @atom:1051_bCT_aCT_dCT_iCT } - replace{ @atom:1052 @atom:1052_bCT_aCT_dCT_iCT } - replace{ @atom:1053 @atom:1053_bCT_aCT_dCT_iCT } - replace{ @atom:1054 @atom:1054_bCT_aCT_dCT_iCT } - replace{ @atom:1055 @atom:1055_bCT_aCT_dCT_iCT } - replace{ @atom:1056 @atom:1056_bCT_aCT_dCT_iCT } - replace{ @atom:1057 @atom:1057_bCT_aCT_dCT_iCT } - replace{ @atom:1058 @atom:1058_bCT_aCT_dCT_iCT } - replace{ @atom:1060 @atom:1060_bSi_aSi_dSi_iSi } - replace{ @atom:1061 @atom:1061_bSi_aSi_dSi_iSi } - replace{ @atom:1062 @atom:1062_bSi_aSi_dSi_iSi } - replace{ @atom:1063 @atom:1063_bSi_aSi_dSi_iSi } - replace{ @atom:1064 @atom:1064_bH~_aH~_dH~_iH~ } - replace{ @atom:1065 @atom:1065_bCT_aCT_dCT_iCT } - replace{ @atom:1066 @atom:1066_bCT_aCT_dCT_iCT } - replace{ @atom:1067 @atom:1067_bCT_aCT_dCT_iCT } - replace{ @atom:1068 @atom:1068_bCT_aCT_dCT_iCT } - replace{ @atom:1069 @atom:1069_bCA_aCA_dCA_iCA } - replace{ @atom:1070 @atom:1070_bSi_aSi_dSi_iSi } - replace{ @atom:1071 @atom:1071_bSi_aSi_dSi_iSi } - replace{ @atom:1072 @atom:1072_bSi_aSi_dSi_iSi } - replace{ @atom:1073 @atom:1073_bOH_aOH_dOH_iOH } - replace{ @atom:1074 @atom:1074_bHO_aHO_dHO_iHO } - replace{ @atom:1075 @atom:1075_bSi_aSi_dSi_iSi } - replace{ @atom:1076 @atom:1076_bSi_aSi_dSi_iSi } - replace{ @atom:1077 @atom:1077_bSi_aSi_dSi_iSi } - replace{ @atom:1078 @atom:1078_bOS_aOS_dOS_iOS } - replace{ @atom:1079 @atom:1079_bSi_aSi_dSi_iSi } - replace{ @atom:1080 @atom:1080_bSi_aSi_dSi_iSi } - replace{ @atom:1081 @atom:1081_bSi_aSi_dSi_iSi } - replace{ @atom:1082 @atom:1082_bSi_aSi_dSi_iSi } - replace{ @atom:1083 @atom:1083_bSi_aSi_dSi_iSi } - replace{ @atom:1084 @atom:1084_bSi_aSi_dSi_iSi } - replace{ @atom:1096 @atom:1096_bCA_aCA_dCA_iCA } - replace{ @atom:1097 @atom:1097_bHA_aHA_dHA_iHA } - replace{ @atom:1098 @atom:1098_bCA_aCA_dCA_iCA } - replace{ @atom:1099 @atom:1099_bHA_aHA_dHA_iHA } - replace{ @atom:1100 @atom:1100_bF~_aF~_dF~_iF~ } - replace{ @atom:1101 @atom:1101_bCl_aCl_dCl_iCl } - replace{ @atom:1102 @atom:1102_bBr_aBr_dBr_iBr } - replace{ @atom:1103 @atom:1103_bI~_aI~_dI~_iI~ } - replace{ @atom:1106 @atom:1106_bLi_aLi_dLi_iLi } - replace{ @atom:1107 @atom:1107_bNa_aNa_dNa_iNa } - replace{ @atom:1108 @atom:1108_bK~_aK~_dK~_iK~ } - replace{ @atom:1109 @atom:1109_bRb_aRb_dRb_iRb } - replace{ @atom:1110 @atom:1110_bCs_aCs_dCs_iCs } - replace{ @atom:1111 @atom:1111_bMg_aMg_dMg_iMg } - replace{ @atom:1112 @atom:1112_bCa_aCa_dCa_iCa } - replace{ @atom:1113 @atom:1113_bSr_aSr_dSr_iSr } - replace{ @atom:1114 @atom:1114_bBa_aBa_dBa_iBa } - replace{ @atom:1120 @atom:1120_bCT_aCT_dCT_iCT } - replace{ @atom:1121 @atom:1121_bCT_aCT_dCT_iCT } - replace{ @atom:1122 @atom:1122_bCT_aCT_dCT_iCT } - replace{ @atom:1123 @atom:1123_bCT_aCT_dCT_iCT } - replace{ @atom:1124 @atom:1124_bHC_aHC_dHC_iHC } - replace{ @atom:1125 @atom:1125_bN3_aN3_dN3_iN3 } - replace{ @atom:1126 @atom:1126_bCA_aCA_dCA_iCA } - replace{ @atom:1127 @atom:1127_bN3_aN3_dN3_iN3 } - replace{ @atom:1128 @atom:1128_bCA_aCA_dCA_iCA } - replace{ @atom:1151 @atom:1151_bC|_aC|_dC|_iC| } - replace{ @atom:1152 @atom:1152_bC|_aC|_dC|_iC| } - replace{ @atom:1153 @atom:1153_bHC_aHC_dHC_iHC } - replace{ @atom:1154 @atom:1154_bCM_aCM_dCM_iCM } - replace{ @atom:1155 @atom:1155_bCM_aCM_dCM_iCM } - replace{ @atom:1156 @atom:1156_bCM_aCM_dCM_iCM } - replace{ @atom:1157 @atom:1157_bC°_aC°_dC°_iC° } - replace{ @atom:1158 @atom:1158_bC°_aC°_dC°_iC° } - replace{ @atom:1159 @atom:1159_bO~_aO~_dO~_iO~ } - replace{ @atom:1160 @atom:1160_bC°_aC°_dC°_iC° } - replace{ @atom:1161 @atom:1161_bO~_aO~_dO~_iO~ } - replace{ @atom:1200 @atom:1200_bCT_aCT_dCT_iCT } - replace{ @atom:1233 @atom:1233_bSA_aSA_dSA_iSA } - replace{ @atom:1234 @atom:1234_bCR_aCR_dCR_iCR } - replace{ @atom:1235 @atom:1235_bNB_aNB_dNB_iNB } - replace{ @atom:1236 @atom:1236_bCV_aCV_dCV_iCV } - replace{ @atom:1237 @atom:1237_bCW_aCW_dCW_iCW } - replace{ @atom:1239 @atom:1239_bHA_aHA_dHA_iHA } - replace{ @atom:1240 @atom:1240_bHA_aHA_dHA_iHA } - replace{ @atom:1260 @atom:1260_bCT_aCT_dCT_iCT } - replace{ @atom:1261 @atom:1261_bCT_aCT_dCT_iCT } - replace{ @atom:1262 @atom:1262_bOH_aOH_dOH_iOH } - replace{ @atom:1263 @atom:1263_bHO_aHO_dHO_iHO } - replace{ @atom:1264 @atom:1264_bF~_aF~_dF~_iF~ } - replace{ @atom:1265 @atom:1265_bHC_aHC_dHC_iHC } - replace{ @atom:1268 @atom:1268_bCY_aCY_dCY_iCY } - replace{ @atom:1269 @atom:1269_bCM_aCM_dCM_iCM } - replace{ @atom:1270 @atom:1270_bCY_aCY_dCY_iCY } - replace{ @atom:1271 @atom:1271_bCZ_aCZ_dCZ_iCZ } - replace{ @atom:9999 @atom:9999_btipO_atipO_dtipO_itipO } - replace{ @atom:9998 @atom:9998_btipH_atipH_dtipH_itipH } - replace{ @atom:9997 @atom:9997_btipO_atipO_dtipO_itipO } - replace{ @atom:9996 @atom:9996_btipH_atipH_dtipH_itipH } - replace{ @atom:9995 @atom:9995_btipM_atipM_dtipM_itipM } - replace{ @atom:9994 @atom:9994_btipO_atipO_dtipO_itipO } - replace{ @atom:9993 @atom:9993_btipH_atipH_dtipH_itipH } - replace{ @atom:9992 @atom:9992_btipL_atipL_dtipL_itipL } - replace{ @atom:9991 @atom:9991_bspcO_aspcO_dspcO_ispcO } - replace{ @atom:9989 @atom:9989_bspcO_aspcO_dspcO_ispcO } - replace{ @atom:9990 @atom:9990_bspcH_aspcH_dspcH_ispcH } - replace{ @atom:9988 @atom:9988_bspcH_aspcH_dspcH_ispcH } - replace{ @atom:9987 @atom:9987_bopcO_aopcO_dopcO_iopcO } - replace{ @atom:9986 @atom:9986_bopcH_aopcH_dopcH_iopcH } - replace{ @atom:9985 @atom:9985_bopcE_aopcE_dopcE_iopcE } - - - # --------------- Non-Bonded interactions: --------------------- - # https://docs.lammps.org/pair_lj.html - # Syntax: - # pair_coeff AtomType1 AtomType2 parameters... - - write_once("In Settings") { - pair_coeff @atom:1_bH~_aH~_dH~_iH~ @atom:1_bH~_aH~_dH~_iH~ 0.030 2.460 - pair_coeff @atom:2_bHe_aHe_dHe_iHe @atom:2_bHe_aHe_dHe_iHe 0.020 2.556 - pair_coeff @atom:3_bLi_aLi_dLi_iLi @atom:3_bLi_aLi_dLi_iLi 0.018 2.126 - pair_coeff @atom:4_bBe_aBe_dBe_iBe @atom:4_bBe_aBe_dBe_iBe 0.05 3.25 - pair_coeff @atom:5_bB~_aB~_dB~_iB~ @atom:5_bB~_aB~_dB~_iB~ 0.05 3.60 - pair_coeff @atom:6_bC~_aC~_dC~_iC~ @atom:6_bC~_aC~_dC~_iC~ 0.068 3.550 - pair_coeff @atom:7_bN~_aN~_dN~_iN~ @atom:7_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:8_bO~_aO~_dO~_iO~ @atom:8_bO~_aO~_dO~_iO~ 0.170 3.000 - pair_coeff @atom:9_bF~_aF~_dF~_iF~ @atom:9_bF~_aF~_dF~_iF~ 0.060 2.900 - pair_coeff @atom:10_bNe_aNe_dNe_iNe @atom:10_bNe_aNe_dNe_iNe 0.069 2.780 - pair_coeff @atom:11_bNa_aNa_dNa_iNa @atom:11_bNa_aNa_dNa_iNa 0.003 3.330 - pair_coeff @atom:12_bMg_aMg_dMg_iMg @atom:12_bMg_aMg_dMg_iMg 0.05 3.40 - pair_coeff @atom:13_bAl_aAl_dAl_iAl @atom:13_bAl_aAl_dAl_iAl 0.10 4.05 - pair_coeff @atom:14_bSi_aSi_dSi_iSi @atom:14_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:15_bP~_aP~_dP~_iP~ @atom:15_bP~_aP~_dP~_iP~ 0.200 3.740 - pair_coeff @atom:16_bS~_aS~_dS~_iS~ @atom:16_bS~_aS~_dS~_iS~ 0.355 3.600 - pair_coeff @atom:17_bCl_aCl_dCl_iCl @atom:17_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:18_bAr_aAr_dAr_iAr @atom:18_bAr_aAr_dAr_iAr 0.234 3.401 - pair_coeff @atom:20_bNe_aNe_dNe_iNe @atom:20_bNe_aNe_dNe_iNe 0.100 2.0 - pair_coeff @atom:35_bBr_aBr_dBr_iBr @atom:35_bBr_aBr_dBr_iBr 0.470 3.470 - pair_coeff @atom:53_bI~_aI~_dI~_iI~ @atom:53_bI~_aI~_dI~_iI~ 0.58 3.55 - pair_coeff @atom:54_bCT_aCT_dCT_iCT @atom:54_bCT_aCT_dCT_iCT 0.066 3.550 - pair_coeff @atom:55_bCT_aCT_dCT_iCT @atom:55_bCT_aCT_dCT_iCT 0.072 3.400 - pair_coeff @atom:56_bCT_aCT_dCT_iCT @atom:56_bCT_aCT_dCT_iCT 0.070 3.340 - pair_coeff @atom:57_bCT_aCT_dCT_iCT @atom:57_bCT_aCT_dCT_iCT 0.066 3.510 - pair_coeff @atom:58_bCT_aCT_dCT_iCT @atom:58_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:59_bCT_aCT_dCT_iCT @atom:59_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:60_bHC_aHC_dHC_iHC @atom:60_bHC_aHC_dHC_iHC 0.026 2.480 - pair_coeff @atom:61_bCT_aCT_dCT_iCT @atom:61_bCT_aCT_dCT_iCT 0.066 3.550 - pair_coeff @atom:62_bCT_aCT_dCT_iCT @atom:62_bCT_aCT_dCT_iCT 0.066 3.510 - pair_coeff @atom:63_bCT_aCT_dCT_iCT @atom:63_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:64_bCT_aCT_dCT_iCT @atom:64_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:66_bC4_aC4_dC4_iC4 @atom:66_bC4_aC4_dC4_iC4 0.294 3.730 - pair_coeff @atom:67_bC3_aC3_dC3_iC3 @atom:67_bC3_aC3_dC3_iC3 0.207 3.775 - pair_coeff @atom:68_bC3_aC3_dC3_iC3 @atom:68_bC3_aC3_dC3_iC3 0.175 3.905 - pair_coeff @atom:69_bC3_aC3_dC3_iC3 @atom:69_bC3_aC3_dC3_iC3 0.160 3.910 - pair_coeff @atom:70_bC3_aC3_dC3_iC3 @atom:70_bC3_aC3_dC3_iC3 0.145 3.960 - pair_coeff @atom:71_bC2_aC2_dC2_iC2 @atom:71_bC2_aC2_dC2_iC2 0.118 3.905 - pair_coeff @atom:72_bC9_aC9_dC9_iC9 @atom:72_bC9_aC9_dC9_iC9 0.140 3.850 - pair_coeff @atom:73_bCH_aCH_dCH_iCH @atom:73_bCH_aCH_dCH_iCH 0.080 3.850 - pair_coeff @atom:74_bC8_aC8_dC8_iC8 @atom:74_bC8_aC8_dC8_iC8 0.115 3.800 - pair_coeff @atom:75_bCD_aCD_dCD_iCD @atom:75_bCD_aCD_dCD_iCD 0.110 3.750 - pair_coeff @atom:76_bCT_aCT_dCT_iCT @atom:76_bCT_aCT_dCT_iCT 0.050 3.800 - pair_coeff @atom:77_bC7_aC7_dC7_iC7 @atom:77_bC7_aC7_dC7_iC7 0.105 3.750 - pair_coeff @atom:78_bOH_aOH_dOH_iOH @atom:78_bOH_aOH_dOH_iOH 0.170 3.070 - pair_coeff @atom:79_bHO_aHO_dHO_iHO @atom:79_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:80_bC3_aC3_dC3_iC3 @atom:80_bC3_aC3_dC3_iC3 0.207 3.775 - pair_coeff @atom:81_bC2_aC2_dC2_iC2 @atom:81_bC2_aC2_dC2_iC2 0.118 3.905 - pair_coeff @atom:82_bSH_aSH_dSH_iSH @atom:82_bSH_aSH_dSH_iSH 0.250 3.700 - pair_coeff @atom:83_bSH_aSH_dSH_iSH @atom:83_bSH_aSH_dSH_iSH 0.250 3.550 - pair_coeff @atom:84_bS~_aS~_dS~_iS~ @atom:84_bS~_aS~_dS~_iS~ 0.250 3.550 - pair_coeff @atom:85_bS~_aS~_dS~_iS~ @atom:85_bS~_aS~_dS~_iS~ 0.250 3.550 - pair_coeff @atom:86_bHS_aHS_dHS_iHS @atom:86_bHS_aHS_dHS_iHS 0.0 0.0 - pair_coeff @atom:87_bHS_aHS_dHS_iHS @atom:87_bHS_aHS_dHS_iHS 0.0 0.0 - pair_coeff @atom:88_bC3_aC3_dC3_iC3 @atom:88_bC3_aC3_dC3_iC3 0.207 3.775 - pair_coeff @atom:89_bC2_aC2_dC2_iC2 @atom:89_bC2_aC2_dC2_iC2 0.118 3.905 - pair_coeff @atom:90_bC3_aC3_dC3_iC3 @atom:90_bC3_aC3_dC3_iC3 0.170 3.800 - pair_coeff @atom:91_bC2_aC2_dC2_iC2 @atom:91_bC2_aC2_dC2_iC2 0.118 3.800 - pair_coeff @atom:92_bC3_aC3_dC3_iC3 @atom:92_bC3_aC3_dC3_iC3 0.170 3.800 - pair_coeff @atom:93_bC2_aC2_dC2_iC2 @atom:93_bC2_aC2_dC2_iC2 0.118 3.800 - pair_coeff @atom:94_bNZ_aNZ_dNZ_iNZ @atom:94_bNZ_aNZ_dNZ_iNZ 0.170 3.200 - pair_coeff @atom:95_bCZ_aCZ_dCZ_iCZ @atom:95_bCZ_aCZ_dCZ_iCZ 0.150 3.650 - pair_coeff @atom:96_bC3_aC3_dC3_iC3 @atom:96_bC3_aC3_dC3_iC3 0.207 3.775 - pair_coeff @atom:100_bDM_aDM_dDM_iDM @atom:100_bDM_aDM_dDM_iDM 0.0 0.0 - pair_coeff @atom:101_bHe_aHe_dHe_iHe @atom:101_bHe_aHe_dHe_iHe 0.020 2.556 - pair_coeff @atom:102_bNe_aNe_dNe_iNe @atom:102_bNe_aNe_dNe_iNe 0.069 2.780 - pair_coeff @atom:103_bAr_aAr_dAr_iAr @atom:103_bAr_aAr_dAr_iAr 0.2339 3.401 - pair_coeff @atom:104_bKr_aKr_dKr_iKr @atom:104_bKr_aKr_dKr_iKr 0.3170 3.624 - pair_coeff @atom:105_bXe_aXe_dXe_iXe @atom:105_bXe_aXe_dXe_iXe 0.4330 3.935 - pair_coeff @atom:106_bCH_aCH_dCH_iCH @atom:106_bCH_aCH_dCH_iCH 0.080 3.850 - pair_coeff @atom:107_bCT_aCT_dCT_iCT @atom:107_bCT_aCT_dCT_iCT 0.050 3.800 - pair_coeff @atom:108_bOS_aOS_dOS_iOS @atom:108_bOS_aOS_dOS_iOS 0.170 3.000 - pair_coeff @atom:109_bC3_aC3_dC3_iC3 @atom:109_bC3_aC3_dC3_iC3 0.170 3.800 - pair_coeff @atom:110_bC2_aC2_dC2_iC2 @atom:110_bC2_aC2_dC2_iC2 0.118 3.800 - pair_coeff @atom:118_bC2_aC2_dC2_iC2 @atom:118_bC2_aC2_dC2_iC2 0.118 3.800 - pair_coeff @atom:119_bCl_aCl_dCl_iCl @atom:119_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:120_bCH_aCH_dCH_iCH @atom:120_bCH_aCH_dCH_iCH 0.080 3.800 - pair_coeff @atom:121_bCl_aCl_dCl_iCl @atom:121_bCl_aCl_dCl_iCl 0.300 3.470 - pair_coeff @atom:122_bCT_aCT_dCT_iCT @atom:122_bCT_aCT_dCT_iCT 0.050 3.800 - pair_coeff @atom:123_bCl_aCl_dCl_iCl @atom:123_bCl_aCl_dCl_iCl 0.266 3.470 - pair_coeff @atom:124_bSZ_aSZ_dSZ_iSZ @atom:124_bSZ_aSZ_dSZ_iSZ 0.395 3.56 - pair_coeff @atom:125_bOY_aOY_dOY_iOY @atom:125_bOY_aOY_dOY_iOY 0.280 2.93 - pair_coeff @atom:126_bC3_aC3_dC3_iC3 @atom:126_bC3_aC3_dC3_iC3 0.160 3.81 - pair_coeff @atom:127_bNT_aNT_dNT_iNT @atom:127_bNT_aNT_dNT_iNT 0.170 3.42 - pair_coeff @atom:128_bH~_aH~_dH~_iH~ @atom:128_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:129_bO~_aO~_dO~_iO~ @atom:129_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:130_bN~_aN~_dN~_iN~ @atom:130_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:131_bC~_aC~_dC~_iC~ @atom:131_bC~_aC~_dC~_iC~ 0.115 3.800 - pair_coeff @atom:132_bC3_aC3_dC3_iC3 @atom:132_bC3_aC3_dC3_iC3 0.170 3.80 - pair_coeff @atom:135_bCT_aCT_dCT_iCT @atom:135_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:136_bCT_aCT_dCT_iCT @atom:136_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:137_bCT_aCT_dCT_iCT @atom:137_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:138_bCT_aCT_dCT_iCT @atom:138_bCT_aCT_dCT_iCT 0.060 3.570 - pair_coeff @atom:139_bCT_aCT_dCT_iCT @atom:139_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:140_bHC_aHC_dHC_iHC @atom:140_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:141_bCM_aCM_dCM_iCM @atom:141_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:142_bCM_aCM_dCM_iCM @atom:142_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:143_bCM_aCM_dCM_iCM @atom:143_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:144_bHC_aHC_dHC_iHC @atom:144_bHC_aHC_dHC_iHC 0.030 2.420 - pair_coeff @atom:145_bCA_aCA_dCA_iCA @atom:145_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:146_bHA_aHA_dHA_iHA @atom:146_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:147_bCB_aCB_dCB_iCB @atom:147_bCB_aCB_dCB_iCB 0.068 3.550 - pair_coeff @atom:148_bCT_aCT_dCT_iCT @atom:148_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:149_bCT_aCT_dCT_iCT @atom:149_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:150_bC=_aC=_dC=_iC= @atom:150_bC=_aC=_dC=_iC= 0.076 3.550 - pair_coeff @atom:151_bCl_aCl_dCl_iCl @atom:151_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:152_bCT_aCT_dCT_iCT @atom:152_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:153_bHC_aHC_dHC_iHC @atom:153_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:154_bOH_aOH_dOH_iOH @atom:154_bOH_aOH_dOH_iOH 0.170 3.120 - pair_coeff @atom:155_bHO_aHO_dHO_iHO @atom:155_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:156_bHC_aHC_dHC_iHC @atom:156_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:157_bCT_aCT_dCT_iCT @atom:157_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:158_bCT_aCT_dCT_iCT @atom:158_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:159_bCT_aCT_dCT_iCT @atom:159_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:160_bOH_aOH_dOH_iOH @atom:160_bOH_aOH_dOH_iOH 0.170 3.150 - pair_coeff @atom:165_bCA_aCA_dCA_iCA @atom:165_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:166_bCA_aCA_dCA_iCA @atom:166_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:167_bOH_aOH_dOH_iOH @atom:167_bOH_aOH_dOH_iOH 0.170 3.070 - pair_coeff @atom:168_bHO_aHO_dHO_iHO @atom:168_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:169_bOH_aOH_dOH_iOH @atom:169_bOH_aOH_dOH_iOH 0.170 3.070 - pair_coeff @atom:170_bHO_aHO_dHO_iHO @atom:170_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:171_bOH_aOH_dOH_iOH @atom:171_bOH_aOH_dOH_iOH 0.170 3.070 - pair_coeff @atom:172_bHO_aHO_dHO_iHO @atom:172_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:173_bCT_aCT_dCT_iCT @atom:173_bCT_aCT_dCT_iCT 0.066 3.510 - pair_coeff @atom:174_bCT_aCT_dCT_iCT @atom:174_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:175_bCT_aCT_dCT_iCT @atom:175_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:176_bHC_aHC_dHC_iHC @atom:176_bHC_aHC_dHC_iHC 0.026 2.480 - pair_coeff @atom:177_bOS_aOS_dOS_iOS @atom:177_bOS_aOS_dOS_iOS 0.140 2.900 - pair_coeff @atom:178_bC=_aC=_dC=_iC= @atom:178_bC=_aC=_dC=_iC= 0.076 3.550 - pair_coeff @atom:179_bOS_aOS_dOS_iOS @atom:179_bOS_aOS_dOS_iOS 0.140 2.900 - pair_coeff @atom:180_bOS_aOS_dOS_iOS @atom:180_bOS_aOS_dOS_iOS 0.120 2.900 - pair_coeff @atom:181_bCT_aCT_dCT_iCT @atom:181_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:182_bCT_aCT_dCT_iCT @atom:182_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:183_bCT_aCT_dCT_iCT @atom:183_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:184_bCT_aCT_dCT_iCT @atom:184_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:185_bHC_aHC_dHC_iHC @atom:185_bHC_aHC_dHC_iHC 0.026 2.480 - pair_coeff @atom:186_bOS_aOS_dOS_iOS @atom:186_bOS_aOS_dOS_iOS 0.140 2.900 - pair_coeff @atom:187_bOH_aOH_dOH_iOH @atom:187_bOH_aOH_dOH_iOH 0.170 3.070 - pair_coeff @atom:188_bHO_aHO_dHO_iHO @atom:188_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:189_bCO_aCO_dCO_iCO @atom:189_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:190_bHC_aHC_dHC_iHC @atom:190_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:191_bCO_aCO_dCO_iCO @atom:191_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:192_bHC_aHC_dHC_iHC @atom:192_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:193_bCO_aCO_dCO_iCO @atom:193_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:194_bHC_aHC_dHC_iHC @atom:194_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:195_bCO_aCO_dCO_iCO @atom:195_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:196_bHC_aHC_dHC_iHC @atom:196_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:197_bCO_aCO_dCO_iCO @atom:197_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:198_bCO_aCO_dCO_iCO @atom:198_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:199_bCA_aCA_dCA_iCA @atom:199_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:200_bSH_aSH_dSH_iSH @atom:200_bSH_aSH_dSH_iSH 0.425 3.600 - pair_coeff @atom:201_bSH_aSH_dSH_iSH @atom:201_bSH_aSH_dSH_iSH 0.250 3.700 - pair_coeff @atom:202_bS~_aS~_dS~_iS~ @atom:202_bS~_aS~_dS~_iS~ 0.355 3.600 - pair_coeff @atom:203_bS~_aS~_dS~_iS~ @atom:203_bS~_aS~_dS~_iS~ 0.355 3.600 - pair_coeff @atom:204_bHS_aHS_dHS_iHS @atom:204_bHS_aHS_dHS_iHS 0.0 0.0 - pair_coeff @atom:205_bHS_aHS_dHS_iHS @atom:205_bHS_aHS_dHS_iHS 0.0 0.0 - pair_coeff @atom:206_bCT_aCT_dCT_iCT @atom:206_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:207_bCT_aCT_dCT_iCT @atom:207_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:208_bCT_aCT_dCT_iCT @atom:208_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:209_bCT_aCT_dCT_iCT @atom:209_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:210_bCT_aCT_dCT_iCT @atom:210_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:211_bCT_aCT_dCT_iCT @atom:211_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:212_bCT_aCT_dCT_iCT @atom:212_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:213_bCT_aCT_dCT_iCT @atom:213_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:214_bCT_aCT_dCT_iCT @atom:214_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:215_bCT_aCT_dCT_iCT @atom:215_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:216_bCT_aCT_dCT_iCT @atom:216_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:217_bCT_aCT_dCT_iCT @atom:217_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:218_bCT_aCT_dCT_iCT @atom:218_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:219_bCT_aCT_dCT_iCT @atom:219_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:220_bCT_aCT_dCT_iCT @atom:220_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:221_bCA_aCA_dCA_iCA @atom:221_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:222_bS~_aS~_dS~_iS~ @atom:222_bS~_aS~_dS~_iS~ 0.355 3.600 - pair_coeff @atom:223_bCT_aCT_dCT_iCT @atom:223_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:224_bCT_aCT_dCT_iCT @atom:224_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:225_bCT_aCT_dCT_iCT @atom:225_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:226_bCl_aCl_dCl_iCl @atom:226_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:227_bCM_aCM_dCM_iCM @atom:227_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:228_bCA_aCA_dCA_iCA @atom:228_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:229_bCT_aCT_dCT_iCT @atom:229_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:230_bCT_aCT_dCT_iCT @atom:230_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:231_bC~_aC~_dC~_iC~ @atom:231_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:232_bC~_aC~_dC~_iC~ @atom:232_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:233_bC~_aC~_dC~_iC~ @atom:233_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:234_bC~_aC~_dC~_iC~ @atom:234_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:235_bC~_aC~_dC~_iC~ @atom:235_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:236_bO~_aO~_dO~_iO~ @atom:236_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:237_bN~_aN~_dN~_iN~ @atom:237_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:238_bN~_aN~_dN~_iN~ @atom:238_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:239_bN~_aN~_dN~_iN~ @atom:239_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:240_bH~_aH~_dH~_iH~ @atom:240_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:241_bH~_aH~_dH~_iH~ @atom:241_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:242_bCT_aCT_dCT_iCT @atom:242_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:243_bCT_aCT_dCT_iCT @atom:243_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:244_bCT_aCT_dCT_iCT @atom:244_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:245_bCT_aCT_dCT_iCT @atom:245_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:246_bCT_aCT_dCT_iCT @atom:246_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:247_bC~_aC~_dC~_iC~ @atom:247_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:248_bO~_aO~_dO~_iO~ @atom:248_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:249_bN~_aN~_dN~_iN~ @atom:249_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:250_bH~_aH~_dH~_iH~ @atom:250_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:251_bN~_aN~_dN~_iN~ @atom:251_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:252_bC~_aC~_dC~_iC~ @atom:252_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:253_bO~_aO~_dO~_iO~ @atom:253_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:254_bH~_aH~_dH~_iH~ @atom:254_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:255_bHC_aHC_dHC_iHC @atom:255_bHC_aHC_dHC_iHC 0.020 2.500 - pair_coeff @atom:256_bCT_aCT_dCT_iCT @atom:256_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:257_bCT_aCT_dCT_iCT @atom:257_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:258_bCT_aCT_dCT_iCT @atom:258_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:259_bCT_aCT_dCT_iCT @atom:259_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:260_bCA_aCA_dCA_iCA @atom:260_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:261_bCZ_aCZ_dCZ_iCZ @atom:261_bCZ_aCZ_dCZ_iCZ 0.150 3.650 - pair_coeff @atom:262_bNZ_aNZ_dNZ_iNZ @atom:262_bNZ_aNZ_dNZ_iNZ 0.170 3.200 - pair_coeff @atom:263_bCA_aCA_dCA_iCA @atom:263_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:264_bCl_aCl_dCl_iCl @atom:264_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:265_bN~_aN~_dN~_iN~ @atom:265_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:266_bCA_aCA_dCA_iCA @atom:266_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:267_bC~_aC~_dC~_iC~ @atom:267_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:268_bOH_aOH_dOH_iOH @atom:268_bOH_aOH_dOH_iOH 0.170 3.000 - pair_coeff @atom:269_bO~_aO~_dO~_iO~ @atom:269_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:270_bHO_aHO_dHO_iHO @atom:270_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:271_bC~_aC~_dC~_iC~ @atom:271_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:272_bO2_aO2_dO2_iO2 @atom:272_bO2_aO2_dO2_iO2 0.210 2.960 - pair_coeff @atom:273_bCT_aCT_dCT_iCT @atom:273_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:274_bCT_aCT_dCT_iCT @atom:274_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:275_bCT_aCT_dCT_iCT @atom:275_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:276_bCT_aCT_dCT_iCT @atom:276_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:277_bC~_aC~_dC~_iC~ @atom:277_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:278_bO~_aO~_dO~_iO~ @atom:278_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:279_bHC_aHC_dHC_iHC @atom:279_bHC_aHC_dHC_iHC 0.030 2.420 - pair_coeff @atom:280_bC~_aC~_dC~_iC~ @atom:280_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:281_bO~_aO~_dO~_iO~ @atom:281_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:282_bHC_aHC_dHC_iHC @atom:282_bHC_aHC_dHC_iHC 0.015 2.420 - pair_coeff @atom:283_bCT_aCT_dCT_iCT @atom:283_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:284_bCT_aCT_dCT_iCT @atom:284_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:285_bCT_aCT_dCT_iCT @atom:285_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:286_bN3_aN3_dN3_iN3 @atom:286_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:287_bN3_aN3_dN3_iN3 @atom:287_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:288_bN3_aN3_dN3_iN3 @atom:288_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:289_bH3_aH3_dH3_iH3 @atom:289_bH3_aH3_dH3_iH3 0.0 0.0 - pair_coeff @atom:290_bH3_aH3_dH3_iH3 @atom:290_bH3_aH3_dH3_iH3 0.0 0.0 - pair_coeff @atom:291_bCT_aCT_dCT_iCT @atom:291_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:292_bCT_aCT_dCT_iCT @atom:292_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:293_bCT_aCT_dCT_iCT @atom:293_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:294_bCT_aCT_dCT_iCT @atom:294_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:295_bCT_aCT_dCT_iCT @atom:295_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:296_bCT_aCT_dCT_iCT @atom:296_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:297_bCT_aCT_dCT_iCT @atom:297_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:298_bCT_aCT_dCT_iCT @atom:298_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:299_bCT_aCT_dCT_iCT @atom:299_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:300_bN2_aN2_dN2_iN2 @atom:300_bN2_aN2_dN2_iN2 0.170 3.250 - pair_coeff @atom:301_bH3_aH3_dH3_iH3 @atom:301_bH3_aH3_dH3_iH3 0.0 0.0 - pair_coeff @atom:302_bCA_aCA_dCA_iCA @atom:302_bCA_aCA_dCA_iCA 0.050 3.550 - pair_coeff @atom:303_bN2_aN2_dN2_iN2 @atom:303_bN2_aN2_dN2_iN2 0.170 3.250 - pair_coeff @atom:304_bH3_aH3_dH3_iH3 @atom:304_bH3_aH3_dH3_iH3 0.0 0.0 - pair_coeff @atom:305_bCT_aCT_dCT_iCT @atom:305_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:306_bCT_aCT_dCT_iCT @atom:306_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:307_bCT_aCT_dCT_iCT @atom:307_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:308_bCT_aCT_dCT_iCT @atom:308_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:309_bN3_aN3_dN3_iN3 @atom:309_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:310_bH3_aH3_dH3_iH3 @atom:310_bH3_aH3_dH3_iH3 0.0 0.0 - pair_coeff @atom:311_bNC_aNC_dNC_iNC @atom:311_bNC_aNC_dNC_iNC 0.17 3.25 - pair_coeff @atom:312_bCA_aCA_dCA_iCA @atom:312_bCA_aCA_dCA_iCA 0.08 3.50 - pair_coeff @atom:313_bN2_aN2_dN2_iN2 @atom:313_bN2_aN2_dN2_iN2 0.17 3.25 - pair_coeff @atom:314_bH~_aH~_dH~_iH~ @atom:314_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:315_bCA_aCA_dCA_iCA @atom:315_bCA_aCA_dCA_iCA 0.08 3.50 - pair_coeff @atom:316_bHA_aHA_dHA_iHA @atom:316_bHA_aHA_dHA_iHA 0.05 2.50 - pair_coeff @atom:317_bCA_aCA_dCA_iCA @atom:317_bCA_aCA_dCA_iCA 0.08 3.50 - pair_coeff @atom:318_bHA_aHA_dHA_iHA @atom:318_bHA_aHA_dHA_iHA 0.05 2.50 - pair_coeff @atom:319_bNA_aNA_dNA_iNA @atom:319_bNA_aNA_dNA_iNA 0.17 3.25 - pair_coeff @atom:320_bC~_aC~_dC~_iC~ @atom:320_bC~_aC~_dC~_iC~ 0.105 3.75 - pair_coeff @atom:321_bNA_aNA_dNA_iNA @atom:321_bNA_aNA_dNA_iNA 0.17 3.25 - pair_coeff @atom:322_bC~_aC~_dC~_iC~ @atom:322_bC~_aC~_dC~_iC~ 0.105 3.75 - pair_coeff @atom:323_bCM_aCM_dCM_iCM @atom:323_bCM_aCM_dCM_iCM 0.08 3.50 - pair_coeff @atom:324_bCM_aCM_dCM_iCM @atom:324_bCM_aCM_dCM_iCM 0.08 3.50 - pair_coeff @atom:325_bH~_aH~_dH~_iH~ @atom:325_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:326_bO~_aO~_dO~_iO~ @atom:326_bO~_aO~_dO~_iO~ 0.210 2.96 - pair_coeff @atom:327_bH~_aH~_dH~_iH~ @atom:327_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:328_bO~_aO~_dO~_iO~ @atom:328_bO~_aO~_dO~_iO~ 0.210 2.96 - pair_coeff @atom:329_bHC_aHC_dHC_iHC @atom:329_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:330_bHC_aHC_dHC_iHC @atom:330_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:331_bCT_aCT_dCT_iCT @atom:331_bCT_aCT_dCT_iCT 0.08 3.50 - pair_coeff @atom:332_bHC_aHC_dHC_iHC @atom:332_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:333_bNA_aNA_dNA_iNA @atom:333_bNA_aNA_dNA_iNA 0.17 3.25 - pair_coeff @atom:334_bC~_aC~_dC~_iC~ @atom:334_bC~_aC~_dC~_iC~ 0.105 3.75 - pair_coeff @atom:335_bNC_aNC_dNC_iNC @atom:335_bNC_aNC_dNC_iNC 0.17 3.25 - pair_coeff @atom:336_bCA_aCA_dCA_iCA @atom:336_bCA_aCA_dCA_iCA 0.08 3.50 - pair_coeff @atom:337_bCM_aCM_dCM_iCM @atom:337_bCM_aCM_dCM_iCM 0.08 3.50 - pair_coeff @atom:338_bCM_aCM_dCM_iCM @atom:338_bCM_aCM_dCM_iCM 0.08 3.50 - pair_coeff @atom:339_bH~_aH~_dH~_iH~ @atom:339_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:340_bO~_aO~_dO~_iO~ @atom:340_bO~_aO~_dO~_iO~ 0.21 2.96 - pair_coeff @atom:341_bN2_aN2_dN2_iN2 @atom:341_bN2_aN2_dN2_iN2 0.17 3.25 - pair_coeff @atom:342_bH~_aH~_dH~_iH~ @atom:342_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:343_bH~_aH~_dH~_iH~ @atom:343_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:344_bHC_aHC_dHC_iHC @atom:344_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:345_bHA_aHA_dHA_iHA @atom:345_bHA_aHA_dHA_iHA 0.05 2.50 - pair_coeff @atom:346_bNC_aNC_dNC_iNC @atom:346_bNC_aNC_dNC_iNC 0.17 3.25 - pair_coeff @atom:347_bCQ_aCQ_dCQ_iCQ @atom:347_bCQ_aCQ_dCQ_iCQ 0.08 3.50 - pair_coeff @atom:348_bNC_aNC_dNC_iNC @atom:348_bNC_aNC_dNC_iNC 0.17 3.25 - pair_coeff @atom:349_bCB_aCB_dCB_iCB @atom:349_bCB_aCB_dCB_iCB 0.08 3.50 - pair_coeff @atom:350_bCB_aCB_dCB_iCB @atom:350_bCB_aCB_dCB_iCB 0.08 3.50 - pair_coeff @atom:351_bCA_aCA_dCA_iCA @atom:351_bCA_aCA_dCA_iCA 0.08 3.50 - pair_coeff @atom:352_bNB_aNB_dNB_iNB @atom:352_bNB_aNB_dNB_iNB 0.17 3.25 - pair_coeff @atom:353_bCR_aCR_dCR_iCR @atom:353_bCR_aCR_dCR_iCR 0.08 3.50 - pair_coeff @atom:354_bNA_aNA_dNA_iNA @atom:354_bNA_aNA_dNA_iNA 0.17 3.25 - pair_coeff @atom:355_bHA_aHA_dHA_iHA @atom:355_bHA_aHA_dHA_iHA 0.05 2.50 - pair_coeff @atom:356_bN2_aN2_dN2_iN2 @atom:356_bN2_aN2_dN2_iN2 0.17 3.25 - pair_coeff @atom:357_bH~_aH~_dH~_iH~ @atom:357_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:358_bH~_aH~_dH~_iH~ @atom:358_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:359_bHA_aHA_dHA_iHA @atom:359_bHA_aHA_dHA_iHA 0.05 2.50 - pair_coeff @atom:360_bH~_aH~_dH~_iH~ @atom:360_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:361_bNA_aNA_dNA_iNA @atom:361_bNA_aNA_dNA_iNA 0.17 3.25 - pair_coeff @atom:362_bCA_aCA_dCA_iCA @atom:362_bCA_aCA_dCA_iCA 0.08 3.50 - pair_coeff @atom:363_bNC_aNC_dNC_iNC @atom:363_bNC_aNC_dNC_iNC 0.17 3.25 - pair_coeff @atom:364_bCB_aCB_dCB_iCB @atom:364_bCB_aCB_dCB_iCB 0.08 3.50 - pair_coeff @atom:365_bCB_aCB_dCB_iCB @atom:365_bCB_aCB_dCB_iCB 0.08 3.50 - pair_coeff @atom:366_bC~_aC~_dC~_iC~ @atom:366_bC~_aC~_dC~_iC~ 0.105 3.75 - pair_coeff @atom:367_bH~_aH~_dH~_iH~ @atom:367_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:368_bN2_aN2_dN2_iN2 @atom:368_bN2_aN2_dN2_iN2 0.17 3.25 - pair_coeff @atom:369_bH~_aH~_dH~_iH~ @atom:369_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:370_bO~_aO~_dO~_iO~ @atom:370_bO~_aO~_dO~_iO~ 0.21 2.96 - pair_coeff @atom:371_bCT_aCT_dCT_iCT @atom:371_bCT_aCT_dCT_iCT 0.08 3.50 - pair_coeff @atom:372_bHC_aHC_dHC_iHC @atom:372_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:373_bCT_aCT_dCT_iCT @atom:373_bCT_aCT_dCT_iCT 0.08 3.50 - pair_coeff @atom:374_bHC_aHC_dHC_iHC @atom:374_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:375_bCT_aCT_dCT_iCT @atom:375_bCT_aCT_dCT_iCT 0.08 3.50 - pair_coeff @atom:376_bHC_aHC_dHC_iHC @atom:376_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:377_bNA_aNA_dNA_iNA @atom:377_bNA_aNA_dNA_iNA 0.17 3.25 - pair_coeff @atom:378_bC~_aC~_dC~_iC~ @atom:378_bC~_aC~_dC~_iC~ 0.105 3.75 - pair_coeff @atom:379_bNA_aNA_dNA_iNA @atom:379_bNA_aNA_dNA_iNA 0.17 3.25 - pair_coeff @atom:380_bCA_aCA_dCA_iCA @atom:380_bCA_aCA_dCA_iCA 0.08 3.50 - pair_coeff @atom:381_bCM_aCM_dCM_iCM @atom:381_bCM_aCM_dCM_iCM 0.08 3.50 - pair_coeff @atom:382_bCM_aCM_dCM_iCM @atom:382_bCM_aCM_dCM_iCM 0.08 3.50 - pair_coeff @atom:383_bH~_aH~_dH~_iH~ @atom:383_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:384_bO~_aO~_dO~_iO~ @atom:384_bO~_aO~_dO~_iO~ 0.21 2.96 - pair_coeff @atom:385_bH~_aH~_dH~_iH~ @atom:385_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:386_bN2_aN2_dN2_iN2 @atom:386_bN2_aN2_dN2_iN2 0.17 3.25 - pair_coeff @atom:387_bH~_aH~_dH~_iH~ @atom:387_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:388_bH~_aH~_dH~_iH~ @atom:388_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:389_bHA_aHA_dHA_iHA @atom:389_bHA_aHA_dHA_iHA 0.05 2.50 - pair_coeff @atom:390_bHA_aHA_dHA_iHA @atom:390_bHA_aHA_dHA_iHA 0.05 2.50 - pair_coeff @atom:391_bCT_aCT_dCT_iCT @atom:391_bCT_aCT_dCT_iCT 0.08 3.50 - pair_coeff @atom:392_bHC_aHC_dHC_iHC @atom:392_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:393_bP~_aP~_dP~_iP~ @atom:393_bP~_aP~_dP~_iP~ 0.200 3.740 - pair_coeff @atom:394_bO2_aO2_dO2_iO2 @atom:394_bO2_aO2_dO2_iO2 0.210 2.960 - pair_coeff @atom:395_bOS_aOS_dOS_iOS @atom:395_bOS_aOS_dOS_iOS 0.170 3.000 - pair_coeff @atom:396_bCT_aCT_dCT_iCT @atom:396_bCT_aCT_dCT_iCT 0.066 3.550 - pair_coeff @atom:397_bCM_aCM_dCM_iCM @atom:397_bCM_aCM_dCM_iCM 0.08 3.50 - pair_coeff @atom:398_bCl_aCl_dCl_iCl @atom:398_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:399_bCM_aCM_dCM_iCM @atom:399_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:400_bF~_aF~_dF~_iF~ @atom:400_bF~_aF~_dF~_iF~ 0.71 3.05 - pair_coeff @atom:401_bCl_aCl_dCl_iCl @atom:401_bCl_aCl_dCl_iCl 0.71 4.02 - pair_coeff @atom:402_bBr_aBr_dBr_iBr @atom:402_bBr_aBr_dBr_iBr 0.71 4.28 - pair_coeff @atom:403_bI~_aI~_dI~_iI~ @atom:403_bI~_aI~_dI~_iI~ 0.71 4.81 - pair_coeff @atom:405_bN3_aN3_dN3_iN3 @atom:405_bN3_aN3_dN3_iN3 0.0005 5.34 - pair_coeff @atom:406_bLi_aLi_dLi_iLi @atom:406_bLi_aLi_dLi_iLi 0.0005 2.87 - pair_coeff @atom:407_bNa_aNa_dNa_iNa @atom:407_bNa_aNa_dNa_iNa 0.0005 4.07 - pair_coeff @atom:408_bK~_aK~_dK~_iK~ @atom:408_bK~_aK~_dK~_iK~ 0.0005 5.17 - pair_coeff @atom:409_bRb_aRb_dRb_iRb @atom:409_bRb_aRb_dRb_iRb 0.0005 5.60 - pair_coeff @atom:410_bCs_aCs_dCs_iCs @atom:410_bCs_aCs_dCs_iCs 0.0005 6.20 - pair_coeff @atom:411_bMg_aMg_dMg_iMg @atom:411_bMg_aMg_dMg_iMg 0.875044 1.644471 - pair_coeff @atom:412_bCa_aCa_dCa_iCa @atom:412_bCa_aCa_dCa_iCa 0.449657 2.412031 - pair_coeff @atom:413_bSr_aSr_dSr_iSr @atom:413_bSr_aSr_dSr_iSr 0.118226 3.102688 - pair_coeff @atom:414_bBa_aBa_dBa_iBa @atom:414_bBa_aBa_dBa_iBa 0.047096 3.816610 - pair_coeff @atom:415_bC3_aC3_dC3_iC3 @atom:415_bC3_aC3_dC3_iC3 0.30 4.20 - pair_coeff @atom:416_bHC_aHC_dHC_iHC @atom:416_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:417_bSH_aSH_dSH_iSH @atom:417_bSH_aSH_dSH_iSH 0.50 4.25 - pair_coeff @atom:418_bC3_aC3_dC3_iC3 @atom:418_bC3_aC3_dC3_iC3 0.30 4.20 - pair_coeff @atom:419_bHC_aHC_dHC_iHC @atom:419_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:420_bOH_aOH_dOH_iOH @atom:420_bOH_aOH_dOH_iOH 0.25 3.15 - pair_coeff @atom:421_bCT_aCT_dCT_iCT @atom:421_bCT_aCT_dCT_iCT 0.30 4.20 - pair_coeff @atom:422_bHC_aHC_dHC_iHC @atom:422_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:423_bCZ_aCZ_dCZ_iCZ @atom:423_bCZ_aCZ_dCZ_iCZ 0.15 3.65 - pair_coeff @atom:424_bNZ_aNZ_dNZ_iNZ @atom:424_bNZ_aNZ_dNZ_iNZ 0.25 3.40 - pair_coeff @atom:425_bC3_aC3_dC3_iC3 @atom:425_bC3_aC3_dC3_iC3 0.30 4.20 - pair_coeff @atom:426_bHC_aHC_dHC_iHC @atom:426_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:427_bNC_aNC_dNC_iNC @atom:427_bNC_aNC_dNC_iNC 0.25 3.40 - pair_coeff @atom:428_bH~_aH~_dH~_iH~ @atom:428_bH~_aH~_dH~_iH~ 0.05 2.50 - pair_coeff @atom:429_bC3_aC3_dC3_iC3 @atom:429_bC3_aC3_dC3_iC3 0.30 4.20 - pair_coeff @atom:430_bHC_aHC_dHC_iHC @atom:430_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:431_bCT_aCT_dCT_iCT @atom:431_bCT_aCT_dCT_iCT 0.30 4.20 - pair_coeff @atom:432_bHC_aHC_dHC_iHC @atom:432_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:433_bLP_aLP_dLP_iLP @atom:433_bLP_aLP_dLP_iLP 0.0 0.0 - pair_coeff @atom:434_bOH_aOH_dOH_iOH @atom:434_bOH_aOH_dOH_iOH 0.250 3.200 - pair_coeff @atom:435_bHO_aHO_dHO_iHO @atom:435_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:436_bU~_aU~_dU~_iU~ @atom:436_bU~_aU~_dU~_iU~ 0.400 2.81524 - pair_coeff @atom:437_bOU_aOU_dOU_iOU @atom:437_bOU_aOU_dOU_iOU 0.200 3.11815 - pair_coeff @atom:438_bCT_aCT_dCT_iCT @atom:438_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:439_bOS_aOS_dOS_iOS @atom:439_bOS_aOS_dOS_iOS 0.140 2.90 - pair_coeff @atom:440_bP~_aP~_dP~_iP~ @atom:440_bP~_aP~_dP~_iP~ 0.200 3.74 - pair_coeff @atom:441_bO2_aO2_dO2_iO2 @atom:441_bO2_aO2_dO2_iO2 0.200 3.15 - pair_coeff @atom:442_bOS_aOS_dOS_iOS @atom:442_bOS_aOS_dOS_iOS 0.140 2.90 - pair_coeff @atom:443_bCT_aCT_dCT_iCT @atom:443_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:444_bHC_aHC_dHC_iHC @atom:444_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:445_bP~_aP~_dP~_iP~ @atom:445_bP~_aP~_dP~_iP~ 0.200 3.74 - pair_coeff @atom:446_bO2_aO2_dO2_iO2 @atom:446_bO2_aO2_dO2_iO2 0.200 3.15 - pair_coeff @atom:447_bOS_aOS_dOS_iOS @atom:447_bOS_aOS_dOS_iOS 0.140 2.90 - pair_coeff @atom:448_bCT_aCT_dCT_iCT @atom:448_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:449_bHC_aHC_dHC_iHC @atom:449_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:450_bP~_aP~_dP~_iP~ @atom:450_bP~_aP~_dP~_iP~ 0.200 3.74 - pair_coeff @atom:451_bO2_aO2_dO2_iO2 @atom:451_bO2_aO2_dO2_iO2 0.200 3.15 - pair_coeff @atom:452_bOS_aOS_dOS_iOS @atom:452_bOS_aOS_dOS_iOS 0.140 2.90 - pair_coeff @atom:453_bCT_aCT_dCT_iCT @atom:453_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:454_bHC_aHC_dHC_iHC @atom:454_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:455_bCT_aCT_dCT_iCT @atom:455_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:456_bHC_aHC_dHC_iHC @atom:456_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:457_bCA_aCA_dCA_iCA @atom:457_bCA_aCA_dCA_iCA 0.068 3.55 - pair_coeff @atom:458_bCT_aCT_dCT_iCT @atom:458_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:459_bHC_aHC_dHC_iHC @atom:459_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:460_bCA_aCA_dCA_iCA @atom:460_bCA_aCA_dCA_iCA 0.068 3.55 - pair_coeff @atom:461_bCT_aCT_dCT_iCT @atom:461_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:462_bHC_aHC_dHC_iHC @atom:462_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:463_bCA_aCA_dCA_iCA @atom:463_bCA_aCA_dCA_iCA 0.068 3.55 - pair_coeff @atom:464_bCT_aCT_dCT_iCT @atom:464_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:465_bC~_aC~_dC~_iC~ @atom:465_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:466_bO~_aO~_dO~_iO~ @atom:466_bO~_aO~_dO~_iO~ 0.140 2.960 - pair_coeff @atom:467_bOS_aOS_dOS_iOS @atom:467_bOS_aOS_dOS_iOS 0.120 3.000 - pair_coeff @atom:468_bCT_aCT_dCT_iCT @atom:468_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:469_bHC_aHC_dHC_iHC @atom:469_bHC_aHC_dHC_iHC 0.026 2.480 - pair_coeff @atom:470_bC~_aC~_dC~_iC~ @atom:470_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:471_bC~_aC~_dC~_iC~ @atom:471_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:472_bCA_aCA_dCA_iCA @atom:472_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:473_bOS_aOS_dOS_iOS @atom:473_bOS_aOS_dOS_iOS 0.170 3.000 - pair_coeff @atom:474_bSY_aSY_dSY_iSY @atom:474_bSY_aSY_dSY_iSY 0.25 3.55 - pair_coeff @atom:475_bOY_aOY_dOY_iOY @atom:475_bOY_aOY_dOY_iOY 0.17 2.96 - pair_coeff @atom:476_bCT_aCT_dCT_iCT @atom:476_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:477_bHC_aHC_dHC_iHC @atom:477_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:478_bN~_aN~_dN~_iN~ @atom:478_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:479_bH~_aH~_dH~_iH~ @atom:479_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:480_bN~_aN~_dN~_iN~ @atom:480_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:481_bH~_aH~_dH~_iH~ @atom:481_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:482_bCT_aCT_dCT_iCT @atom:482_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:483_bHC_aHC_dHC_iHC @atom:483_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:484_bCT_aCT_dCT_iCT @atom:484_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:485_bHC_aHC_dHC_iHC @atom:485_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:486_bCT_aCT_dCT_iCT @atom:486_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:487_bHC_aHC_dHC_iHC @atom:487_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:488_bCA_aCA_dCA_iCA @atom:488_bCA_aCA_dCA_iCA 0.068 3.55 - pair_coeff @atom:489_bCA_aCA_dCA_iCA @atom:489_bCA_aCA_dCA_iCA 0.068 3.55 - pair_coeff @atom:490_bCT_aCT_dCT_iCT @atom:490_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:491_bCT_aCT_dCT_iCT @atom:491_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:492_bCT_aCT_dCT_iCT @atom:492_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:493_bSY_aSY_dSY_iSY @atom:493_bSY_aSY_dSY_iSY 0.25 3.55 - pair_coeff @atom:494_bOY_aOY_dOY_iOY @atom:494_bOY_aOY_dOY_iOY 0.17 2.96 - pair_coeff @atom:495_bSZ_aSZ_dSZ_iSZ @atom:495_bSZ_aSZ_dSZ_iSZ 0.395 3.56 - pair_coeff @atom:496_bSZ_aSZ_dSZ_iSZ @atom:496_bSZ_aSZ_dSZ_iSZ 0.395 3.56 - pair_coeff @atom:497_bOY_aOY_dOY_iOY @atom:497_bOY_aOY_dOY_iOY 0.280 2.93 - pair_coeff @atom:498_bCT_aCT_dCT_iCT @atom:498_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:499_bCT_aCT_dCT_iCT @atom:499_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:500_bCS_aCS_dCS_iCS @atom:500_bCS_aCS_dCS_iCS 0.070 3.550 - pair_coeff @atom:501_bCB_aCB_dCB_iCB @atom:501_bCB_aCB_dCB_iCB 0.070 3.550 - pair_coeff @atom:502_bCN_aCN_dCN_iCN @atom:502_bCN_aCN_dCN_iCN 0.070 3.550 - pair_coeff @atom:503_bNA_aNA_dNA_iNA @atom:503_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:504_bH~_aH~_dH~_iH~ @atom:504_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:505_bCT_aCT_dCT_iCT @atom:505_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:506_bCR_aCR_dCR_iCR @atom:506_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:507_bCV_aCV_dCV_iCV @atom:507_bCV_aCV_dCV_iCV 0.070 3.550 - pair_coeff @atom:508_bCW_aCW_dCW_iCW @atom:508_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:509_bCR_aCR_dCR_iCR @atom:509_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:510_bCX_aCX_dCX_iCX @atom:510_bCX_aCX_dCX_iCX 0.070 3.550 - pair_coeff @atom:511_bNB_aNB_dNB_iNB @atom:511_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:512_bNA_aNA_dNA_iNA @atom:512_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:513_bH~_aH~_dH~_iH~ @atom:513_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:514_bCW_aCW_dCW_iCW @atom:514_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:515_bCT_aCT_dCT_iCT @atom:515_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:516_bCT_aCT_dCT_iCT @atom:516_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:517_bCM_aCM_dCM_iCM @atom:517_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:518_bCM_aCM_dCM_iCM @atom:518_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:519_bC!_aC!_dC!_iC! @atom:519_bC!_aC!_dC!_iC! 0.068 3.550 - pair_coeff @atom:520_bNC_aNC_dNC_iNC @atom:520_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:521_bCA_aCA_dCA_iCA @atom:521_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:522_bCA_aCA_dCA_iCA @atom:522_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:523_bCA_aCA_dCA_iCA @atom:523_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:524_bHA_aHA_dHA_iHA @atom:524_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:525_bHA_aHA_dHA_iHA @atom:525_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:526_bHA_aHA_dHA_iHA @atom:526_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:527_bNC_aNC_dNC_iNC @atom:527_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:528_bCA_aCA_dCA_iCA @atom:528_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:529_bHA_aHA_dHA_iHA @atom:529_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:530_bNC_aNC_dNC_iNC @atom:530_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:531_bCQ_aCQ_dCQ_iCQ @atom:531_bCQ_aCQ_dCQ_iCQ 0.070 3.550 - pair_coeff @atom:532_bCA_aCA_dCA_iCA @atom:532_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:533_bCA_aCA_dCA_iCA @atom:533_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:534_bHA_aHA_dHA_iHA @atom:534_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:535_bHA_aHA_dHA_iHA @atom:535_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:536_bHA_aHA_dHA_iHA @atom:536_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:537_bNC_aNC_dNC_iNC @atom:537_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:538_bCA_aCA_dCA_iCA @atom:538_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:539_bCA_aCA_dCA_iCA @atom:539_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:540_bHA_aHA_dHA_iHA @atom:540_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:541_bHA_aHA_dHA_iHA @atom:541_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:542_bNA_aNA_dNA_iNA @atom:542_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:543_bCW_aCW_dCW_iCW @atom:543_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:544_bCS_aCS_dCS_iCS @atom:544_bCS_aCS_dCS_iCS 0.070 3.550 - pair_coeff @atom:545_bH~_aH~_dH~_iH~ @atom:545_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:546_bHA_aHA_dHA_iHA @atom:546_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:547_bHA_aHA_dHA_iHA @atom:547_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:548_bNA_aNA_dNA_iNA @atom:548_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:549_bNB_aNB_dNB_iNB @atom:549_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:550_bCU_aCU_dCU_iCU @atom:550_bCU_aCU_dCU_iCU 0.070 3.550 - pair_coeff @atom:551_bCS_aCS_dCS_iCS @atom:551_bCS_aCS_dCS_iCS 0.070 3.550 - pair_coeff @atom:552_bCW_aCW_dCW_iCW @atom:552_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:553_bH~_aH~_dH~_iH~ @atom:553_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:554_bHA_aHA_dHA_iHA @atom:554_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:555_bHA_aHA_dHA_iHA @atom:555_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:556_bHA_aHA_dHA_iHA @atom:556_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:557_bNA_aNA_dNA_iNA @atom:557_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:558_bCR_aCR_dCR_iCR @atom:558_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:559_bNB_aNB_dNB_iNB @atom:559_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:560_bCV_aCV_dCV_iCV @atom:560_bCV_aCV_dCV_iCV 0.070 3.550 - pair_coeff @atom:561_bCW_aCW_dCW_iCW @atom:561_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:562_bH~_aH~_dH~_iH~ @atom:562_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:563_bHA_aHA_dHA_iHA @atom:563_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:564_bHA_aHA_dHA_iHA @atom:564_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:565_bHA_aHA_dHA_iHA @atom:565_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:566_bOA_aOA_dOA_iOA @atom:566_bOA_aOA_dOA_iOA 0.140 2.900 - pair_coeff @atom:567_bCW_aCW_dCW_iCW @atom:567_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:568_bCS_aCS_dCS_iCS @atom:568_bCS_aCS_dCS_iCS 0.076 3.550 - pair_coeff @atom:569_bHA_aHA_dHA_iHA @atom:569_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:570_bHA_aHA_dHA_iHA @atom:570_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:571_bOS_aOS_dOS_iOS @atom:571_bOS_aOS_dOS_iOS 0.140 2.900 - pair_coeff @atom:572_bCR_aCR_dCR_iCR @atom:572_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:573_bNB_aNB_dNB_iNB @atom:573_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:574_bCV_aCV_dCV_iCV @atom:574_bCV_aCV_dCV_iCV 0.070 3.550 - pair_coeff @atom:575_bCW_aCW_dCW_iCW @atom:575_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:576_bHA_aHA_dHA_iHA @atom:576_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:577_bHA_aHA_dHA_iHA @atom:577_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:578_bHA_aHA_dHA_iHA @atom:578_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:579_bOS_aOS_dOS_iOS @atom:579_bOS_aOS_dOS_iOS 0.140 2.900 - pair_coeff @atom:580_bNB_aNB_dNB_iNB @atom:580_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:581_bCU_aCU_dCU_iCU @atom:581_bCU_aCU_dCU_iCU 0.070 3.550 - pair_coeff @atom:582_bCS_aCS_dCS_iCS @atom:582_bCS_aCS_dCS_iCS 0.070 3.550 - pair_coeff @atom:583_bCW_aCW_dCW_iCW @atom:583_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:584_bHA_aHA_dHA_iHA @atom:584_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:585_bHA_aHA_dHA_iHA @atom:585_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:586_bHA_aHA_dHA_iHA @atom:586_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:587_bNA_aNA_dNA_iNA @atom:587_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:588_bCW_aCW_dCW_iCW @atom:588_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:589_bCS_aCS_dCS_iCS @atom:589_bCS_aCS_dCS_iCS 0.070 3.550 - pair_coeff @atom:590_bCA_aCA_dCA_iCA @atom:590_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:591_bCA_aCA_dCA_iCA @atom:591_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:592_bCA_aCA_dCA_iCA @atom:592_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:593_bCA_aCA_dCA_iCA @atom:593_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:594_bCW_aCW_dCW_iCW @atom:594_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:595_bCS_aCS_dCS_iCS @atom:595_bCS_aCS_dCS_iCS 0.070 3.550 - pair_coeff @atom:596_bH~_aH~_dH~_iH~ @atom:596_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:597_bHA_aHA_dHA_iHA @atom:597_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:598_bHA_aHA_dHA_iHA @atom:598_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:599_bHA_aHA_dHA_iHA @atom:599_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:600_bHA_aHA_dHA_iHA @atom:600_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:601_bHA_aHA_dHA_iHA @atom:601_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:602_bHA_aHA_dHA_iHA @atom:602_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:603_bNC_aNC_dNC_iNC @atom:603_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:604_bCA_aCA_dCA_iCA @atom:604_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:605_bCA_aCA_dCA_iCA @atom:605_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:606_bCA_aCA_dCA_iCA @atom:606_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:607_bCA_aCA_dCA_iCA @atom:607_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:608_bCA_aCA_dCA_iCA @atom:608_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:609_bCA_aCA_dCA_iCA @atom:609_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:610_bCA_aCA_dCA_iCA @atom:610_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:611_bCA_aCA_dCA_iCA @atom:611_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:612_bCA_aCA_dCA_iCA @atom:612_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:613_bHA_aHA_dHA_iHA @atom:613_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:614_bHA_aHA_dHA_iHA @atom:614_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:615_bHA_aHA_dHA_iHA @atom:615_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:616_bHA_aHA_dHA_iHA @atom:616_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:617_bHA_aHA_dHA_iHA @atom:617_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:618_bHA_aHA_dHA_iHA @atom:618_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:619_bHA_aHA_dHA_iHA @atom:619_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:620_bNC_aNC_dNC_iNC @atom:620_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:621_bCQ_aCQ_dCQ_iCQ @atom:621_bCQ_aCQ_dCQ_iCQ 0.070 3.550 - pair_coeff @atom:622_bNC_aNC_dNC_iNC @atom:622_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:623_bCB_aCB_dCB_iCB @atom:623_bCB_aCB_dCB_iCB 0.070 3.550 - pair_coeff @atom:624_bCB_aCB_dCB_iCB @atom:624_bCB_aCB_dCB_iCB 0.070 3.550 - pair_coeff @atom:625_bCA_aCA_dCA_iCA @atom:625_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:626_bNB_aNB_dNB_iNB @atom:626_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:627_bCR_aCR_dCR_iCR @atom:627_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:628_bNA_aNA_dNA_iNA @atom:628_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:629_bHA_aHA_dHA_iHA @atom:629_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:630_bHA_aHA_dHA_iHA @atom:630_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:631_bHA_aHA_dHA_iHA @atom:631_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:632_bH~_aH~_dH~_iH~ @atom:632_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:633_bSA_aSA_dSA_iSA @atom:633_bSA_aSA_dSA_iSA 0.355 3.600 - pair_coeff @atom:634_bCR_aCR_dCR_iCR @atom:634_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:635_bNB_aNB_dNB_iNB @atom:635_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:636_bCV_aCV_dCV_iCV @atom:636_bCV_aCV_dCV_iCV 0.070 3.550 - pair_coeff @atom:637_bCW_aCW_dCW_iCW @atom:637_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:638_bHA_aHA_dHA_iHA @atom:638_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:639_bHA_aHA_dHA_iHA @atom:639_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:640_bHA_aHA_dHA_iHA @atom:640_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:641_bNC_aNC_dNC_iNC @atom:641_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:642_bCQ_aCQ_dCQ_iCQ @atom:642_bCQ_aCQ_dCQ_iCQ 0.070 3.550 - pair_coeff @atom:643_bHA_aHA_dHA_iHA @atom:643_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:644_bCA_aCA_dCA_iCA @atom:644_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:645_bCT_aCT_dCT_iCT @atom:645_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:646_bNC_aNC_dNC_iNC @atom:646_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:647_bCA_aCA_dCA_iCA @atom:647_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:648_bCA_aCA_dCA_iCA @atom:648_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:649_bCA_aCA_dCA_iCA @atom:649_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:650_bCA_aCA_dCA_iCA @atom:650_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:651_bCA_aCA_dCA_iCA @atom:651_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:652_bCA_aCA_dCA_iCA @atom:652_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:653_bHA_aHA_dHA_iHA @atom:653_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:654_bHA_aHA_dHA_iHA @atom:654_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:655_bHA_aHA_dHA_iHA @atom:655_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:656_bHA_aHA_dHA_iHA @atom:656_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:657_bNA_aNA_dNA_iNA @atom:657_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:658_bCR_aCR_dCR_iCR @atom:658_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:659_bNB_aNB_dNB_iNB @atom:659_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:660_bCV_aCV_dCV_iCV @atom:660_bCV_aCV_dCV_iCV 0.070 3.550 - pair_coeff @atom:661_bCW_aCW_dCW_iCW @atom:661_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:662_bCT_aCT_dCT_iCT @atom:662_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:663_bHA_aHA_dHA_iHA @atom:663_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:664_bHA_aHA_dHA_iHA @atom:664_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:665_bHA_aHA_dHA_iHA @atom:665_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:666_bHC_aHC_dHC_iHC @atom:666_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:667_bCT_aCT_dCT_iCT @atom:667_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:668_bCT_aCT_dCT_iCT @atom:668_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:669_bCT_aCT_dCT_iCT @atom:669_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:670_bCT_aCT_dCT_iCT @atom:670_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:671_bCT_aCT_dCT_iCT @atom:671_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:672_bCT_aCT_dCT_iCT @atom:672_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:673_bCT_aCT_dCT_iCT @atom:673_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:674_bCT_aCT_dCT_iCT @atom:674_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:675_bCT_aCT_dCT_iCT @atom:675_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:676_bCT_aCT_dCT_iCT @atom:676_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:677_bCT_aCT_dCT_iCT @atom:677_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:678_bCT_aCT_dCT_iCT @atom:678_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:679_bCT_aCT_dCT_iCT @atom:679_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:680_bCT_aCT_dCT_iCT @atom:680_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:681_bCT_aCT_dCT_iCT @atom:681_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:682_bSH_aSH_dSH_iSH @atom:682_bSH_aSH_dSH_iSH 0.425 3.600 - pair_coeff @atom:683_bHS_aHS_dHS_iHS @atom:683_bHS_aHS_dHS_iHS 0.0 0.0 - pair_coeff @atom:684_bCA_aCA_dCA_iCA @atom:684_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:685_bC^_aC^_dC^_iC^ @atom:685_bC^_aC^_dC^_iC^ 0.105 3.750 - pair_coeff @atom:686_bN^_aN^_dN^_iN^ @atom:686_bN^_aN^_dN^_iN^ 0.170 3.250 - pair_coeff @atom:687_bCY_aCY_dCY_iCY @atom:687_bCY_aCY_dCY_iCY 0.066 3.500 - pair_coeff @atom:688_bCY_aCY_dCY_iCY @atom:688_bCY_aCY_dCY_iCY 0.066 3.500 - pair_coeff @atom:689_bCT_aCT_dCT_iCT @atom:689_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:690_bC!_aC!_dC!_iC! @atom:690_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:691_bC!_aC!_dC!_iC! @atom:691_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:692_bC!_aC!_dC!_iC! @atom:692_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:693_bC!_aC!_dC!_iC! @atom:693_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:694_bC!_aC!_dC!_iC! @atom:694_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:695_bC!_aC!_dC!_iC! @atom:695_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:696_bS~_aS~_dS~_iS~ @atom:696_bS~_aS~_dS~_iS~ 0.355 3.600 - pair_coeff @atom:697_bAc_aAc_dAc_iAc @atom:697_bAc_aAc_dAc_iAc 0.054 3.473 - pair_coeff @atom:698_bTh_aTh_dTh_iTh @atom:698_bTh_aTh_dTh_iTh 0.050 3.300 - pair_coeff @atom:699_bAm_aAm_dAm_iAm @atom:699_bAm_aAm_dAm_iAm 0.050 3.300 - pair_coeff @atom:700_bC+_aC+_dC+_iC+ @atom:700_bC+_aC+_dC+_iC+ 0.076 3.550 - pair_coeff @atom:701_bCT_aCT_dCT_iCT @atom:701_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:702_bHC_aHC_dHC_iHC @atom:702_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:703_bLa_aLa_dLa_iLa @atom:703_bLa_aLa_dLa_iLa 0.060 3.750 - pair_coeff @atom:704_bNd_aNd_dNd_iNd @atom:704_bNd_aNd_dNd_iNd 0.054 3.473 - pair_coeff @atom:705_bEu_aEu_dEu_iEu @atom:705_bEu_aEu_dEu_iEu 0.050 3.300 - pair_coeff @atom:706_bGd_aGd_dGd_iGd @atom:706_bGd_aGd_dGd_iGd 0.050 3.300 - pair_coeff @atom:707_bYb_aYb_dYb_iYb @atom:707_bYb_aYb_dYb_iYb 0.040 2.950 - pair_coeff @atom:708_bCM_aCM_dCM_iCM @atom:708_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:709_bCl_aCl_dCl_iCl @atom:709_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:710_bHC_aHC_dHC_iHC @atom:710_bHC_aHC_dHC_iHC 0.030 2.420 - pair_coeff @atom:711_bCY_aCY_dCY_iCY @atom:711_bCY_aCY_dCY_iCY 0.088 3.430 - pair_coeff @atom:712_bCY_aCY_dCY_iCY @atom:712_bCY_aCY_dCY_iCY 0.088 3.430 - pair_coeff @atom:713_bCY_aCY_dCY_iCY @atom:713_bCY_aCY_dCY_iCY 0.088 3.430 - pair_coeff @atom:714_bCY_aCY_dCY_iCY @atom:714_bCY_aCY_dCY_iCY 0.077 3.470 - pair_coeff @atom:715_bCY_aCY_dCY_iCY @atom:715_bCY_aCY_dCY_iCY 0.077 3.470 - pair_coeff @atom:716_bCY_aCY_dCY_iCY @atom:716_bCY_aCY_dCY_iCY 0.077 3.470 - pair_coeff @atom:718_bCA_aCA_dCA_iCA @atom:718_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:719_bF~_aF~_dF~_iF~ @atom:719_bF~_aF~_dF~_iF~ 0.061 2.850 - pair_coeff @atom:720_bCA_aCA_dCA_iCA @atom:720_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:721_bF~_aF~_dF~_iF~ @atom:721_bF~_aF~_dF~_iF~ 0.061 2.850 - pair_coeff @atom:722_bBr_aBr_dBr_iBr @atom:722_bBr_aBr_dBr_iBr 0.470 3.470 - pair_coeff @atom:723_bC2_aC2_dC2_iC2 @atom:723_bC2_aC2_dC2_iC2 0.118 3.905 - pair_coeff @atom:724_bCA_aCA_dCA_iCA @atom:724_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:725_bCT_aCT_dCT_iCT @atom:725_bCT_aCT_dCT_iCT 0.062 3.250 - pair_coeff @atom:726_bF~_aF~_dF~_iF~ @atom:726_bF~_aF~_dF~_iF~ 0.061 2.940 - pair_coeff @atom:727_bCA_aCA_dCA_iCA @atom:727_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:728_bF~_aF~_dF~_iF~ @atom:728_bF~_aF~_dF~_iF~ 0.061 2.850 - pair_coeff @atom:729_bCA_aCA_dCA_iCA @atom:729_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:730_bBr_aBr_dBr_iBr @atom:730_bBr_aBr_dBr_iBr 0.450 3.470 - pair_coeff @atom:731_bCA_aCA_dCA_iCA @atom:731_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:732_bI~_aI~_dI~_iI~ @atom:732_bI~_aI~_dI~_iI~ 0.580 3.800 - pair_coeff @atom:733_bCY_aCY_dCY_iCY @atom:733_bCY_aCY_dCY_iCY 0.066 3.500 - pair_coeff @atom:734_bSH_aSH_dSH_iSH @atom:734_bSH_aSH_dSH_iSH 0.425 3.600 - pair_coeff @atom:735_bCA_aCA_dCA_iCA @atom:735_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:736_bCA_aCA_dCA_iCA @atom:736_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:737_bCA_aCA_dCA_iCA @atom:737_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:738_bCA_aCA_dCA_iCA @atom:738_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:739_bCA_aCA_dCA_iCA @atom:739_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:740_bHA_aHA_dHA_iHA @atom:740_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:741_bHA_aHA_dHA_iHA @atom:741_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:742_bCA_aCA_dCA_iCA @atom:742_bCA_aCA_dCA_iCA 0.050 3.550 - pair_coeff @atom:743_bN2_aN2_dN2_iN2 @atom:743_bN2_aN2_dN2_iN2 0.170 3.250 - pair_coeff @atom:744_bH~_aH~_dH~_iH~ @atom:744_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:745_bH~_aH~_dH~_iH~ @atom:745_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:746_bHA_aHA_dHA_iHA @atom:746_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:747_bCT_aCT_dCT_iCT @atom:747_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:748_bCT_aCT_dCT_iCT @atom:748_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:749_bNY_aNY_dNY_iNY @atom:749_bNY_aNY_dNY_iNY 0.17 3.25 - pair_coeff @atom:750_bNC_aNC_dNC_iNC @atom:750_bNC_aNC_dNC_iNC 0.17 3.25 - pair_coeff @atom:751_bNY_aNY_dNY_iNY @atom:751_bNY_aNY_dNY_iNY 0.17 3.25 - pair_coeff @atom:752_bCA_aCA_dCA_iCA @atom:752_bCA_aCA_dCA_iCA 0.050 3.550 - pair_coeff @atom:753_bNZ_aNZ_dNZ_iNZ @atom:753_bNZ_aNZ_dNZ_iNZ 0.170 3.200 - pair_coeff @atom:754_bCZ_aCZ_dCZ_iCZ @atom:754_bCZ_aCZ_dCZ_iCZ 0.066 3.300 - pair_coeff @atom:755_bCT_aCT_dCT_iCT @atom:755_bCT_aCT_dCT_iCT 0.066 3.300 - pair_coeff @atom:756_bCT_aCT_dCT_iCT @atom:756_bCT_aCT_dCT_iCT 0.066 3.300 - pair_coeff @atom:757_bCT_aCT_dCT_iCT @atom:757_bCT_aCT_dCT_iCT 0.066 3.300 - pair_coeff @atom:758_bCT_aCT_dCT_iCT @atom:758_bCT_aCT_dCT_iCT 0.066 3.300 - pair_coeff @atom:759_bHC_aHC_dHC_iHC @atom:759_bHC_aHC_dHC_iHC 0.015 2.500 - pair_coeff @atom:760_bNO_aNO_dNO_iNO @atom:760_bNO_aNO_dNO_iNO 0.12 3.25 - pair_coeff @atom:761_bON_aON_dON_iON @atom:761_bON_aON_dON_iON 0.17 2.96 - pair_coeff @atom:762_bCT_aCT_dCT_iCT @atom:762_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:763_bHC_aHC_dHC_iHC @atom:763_bHC_aHC_dHC_iHC 0.015 2.500 - pair_coeff @atom:764_bCT_aCT_dCT_iCT @atom:764_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:765_bCT_aCT_dCT_iCT @atom:765_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:766_bCT_aCT_dCT_iCT @atom:766_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:767_bNO_aNO_dNO_iNO @atom:767_bNO_aNO_dNO_iNO 0.12 3.25 - pair_coeff @atom:768_bCA_aCA_dCA_iCA @atom:768_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:769_bCT_aCT_dCT_iCT @atom:769_bCT_aCT_dCT_iCT 0.066 3.300 - pair_coeff @atom:770_bNC_aNC_dNC_iNC @atom:770_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:771_bO~_aO~_dO~_iO~ @atom:771_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:772_bC~_aC~_dC~_iC~ @atom:772_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:773_bOS_aOS_dOS_iOS @atom:773_bOS_aOS_dOS_iOS 0.170 3.000 - pair_coeff @atom:774_bCT_aCT_dCT_iCT @atom:774_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:775_bCT_aCT_dCT_iCT @atom:775_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:776_bCT_aCT_dCT_iCT @atom:776_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:777_bHC_aHC_dHC_iHC @atom:777_bHC_aHC_dHC_iHC 0.015 2.420 - pair_coeff @atom:778_bHC_aHC_dHC_iHC @atom:778_bHC_aHC_dHC_iHC 0.015 2.420 - pair_coeff @atom:779_bHC_aHC_dHC_iHC @atom:779_bHC_aHC_dHC_iHC 0.015 2.420 - pair_coeff @atom:780_bOS_aOS_dOS_iOS @atom:780_bOS_aOS_dOS_iOS 0.140 2.90 - pair_coeff @atom:781_bP+_aP+_dP+_iP+ @atom:781_bP+_aP+_dP+_iP+ 0.200 3.740 - pair_coeff @atom:782_bCT_aCT_dCT_iCT @atom:782_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:783_bCT_aCT_dCT_iCT @atom:783_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:784_bHC_aHC_dHC_iHC @atom:784_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:785_bP~_aP~_dP~_iP~ @atom:785_bP~_aP~_dP~_iP~ 0.200 3.740 - pair_coeff @atom:786_bF~_aF~_dF~_iF~ @atom:786_bF~_aF~_dF~_iF~ 0.061 3.1181 - pair_coeff @atom:787_bN~_aN~_dN~_iN~ @atom:787_bN~_aN~_dN~_iN~ 0.170 3.150 - pair_coeff @atom:788_bO~_aO~_dO~_iO~ @atom:788_bO~_aO~_dO~_iO~ 0.210 2.860 - pair_coeff @atom:789_bCT_aCT_dCT_iCT @atom:789_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:790_bCA_aCA_dCA_iCA @atom:790_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:791_bCF_aCF_dCF_iCF @atom:791_bCF_aCF_dCF_iCF 0.062 3.250 - pair_coeff @atom:792_bF~_aF~_dF~_iF~ @atom:792_bF~_aF~_dF~_iF~ 0.061 2.940 - pair_coeff @atom:793_bCA_aCA_dCA_iCA @atom:793_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:794_bHC_aHC_dHC_iHC @atom:794_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:798_bCT_aCT_dCT_iCT @atom:798_bCT_aCT_dCT_iCT 0.060 3.570 - pair_coeff @atom:799_bHC_aHC_dHC_iHC @atom:799_bHC_aHC_dHC_iHC 0.026 2.480 - pair_coeff @atom:900_bNT_aNT_dNT_iNT @atom:900_bNT_aNT_dNT_iNT 0.170 3.300 - pair_coeff @atom:901_bNT_aNT_dNT_iNT @atom:901_bNT_aNT_dNT_iNT 0.170 3.300 - pair_coeff @atom:902_bNT_aNT_dNT_iNT @atom:902_bNT_aNT_dNT_iNT 0.170 3.300 - pair_coeff @atom:903_bCT_aCT_dCT_iCT @atom:903_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:904_bCT_aCT_dCT_iCT @atom:904_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:905_bCT_aCT_dCT_iCT @atom:905_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:906_bCT_aCT_dCT_iCT @atom:906_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:907_bCT_aCT_dCT_iCT @atom:907_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:908_bCT_aCT_dCT_iCT @atom:908_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:909_bH~_aH~_dH~_iH~ @atom:909_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:910_bH~_aH~_dH~_iH~ @atom:910_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:911_bHC_aHC_dHC_iHC @atom:911_bHC_aHC_dHC_iHC 0.015 2.500 - pair_coeff @atom:912_bCT_aCT_dCT_iCT @atom:912_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:913_bCT_aCT_dCT_iCT @atom:913_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:914_bCT_aCT_dCT_iCT @atom:914_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:915_bCT_aCT_dCT_iCT @atom:915_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:916_bCA_aCA_dCA_iCA @atom:916_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:917_bCA_aCA_dCA_iCA @atom:917_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:918_bCA_aCA_dCA_iCA @atom:918_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:919_bCT_aCT_dCT_iCT @atom:919_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:920_bCT_aCT_dCT_iCT @atom:920_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:921_bCT_aCT_dCT_iCT @atom:921_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:922_bCT_aCT_dCT_iCT @atom:922_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:923_bCT_aCT_dCT_iCT @atom:923_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:924_bCT_aCT_dCT_iCT @atom:924_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:925_bCZ_aCZ_dCZ_iCZ @atom:925_bCZ_aCZ_dCZ_iCZ 0.110 3.500 - pair_coeff @atom:926_bHC_aHC_dHC_iHC @atom:926_bHC_aHC_dHC_iHC 0.015 2.420 - pair_coeff @atom:927_bCT_aCT_dCT_iCT @atom:927_bCT_aCT_dCT_iCT 0.066 3.550 - pair_coeff @atom:928_bCT_aCT_dCT_iCT @atom:928_bCT_aCT_dCT_iCT 0.066 3.510 - pair_coeff @atom:929_bCT_aCT_dCT_iCT @atom:929_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:930_bCT_aCT_dCT_iCT @atom:930_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:931_bCO_aCO_dCO_iCO @atom:931_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:932_bCO_aCO_dCO_iCO @atom:932_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:933_bCO_aCO_dCO_iCO @atom:933_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:934_bOH_aOH_dOH_iOH @atom:934_bOH_aOH_dOH_iOH 0.170 3.120 - pair_coeff @atom:935_bHO_aHO_dHO_iHO @atom:935_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:936_bN§_aN§_dN§_iN§ @atom:936_bN§_aN§_dN§_iN§ 0.17 3.25 - pair_coeff @atom:937_bN§_aN§_dN§_iN§ @atom:937_bN§_aN§_dN§_iN§ 0.17 3.25 - pair_coeff @atom:938_bN§_aN§_dN§_iN§ @atom:938_bN§_aN§_dN§_iN§ 0.17 3.25 - pair_coeff @atom:939_bCZ_aCZ_dCZ_iCZ @atom:939_bCZ_aCZ_dCZ_iCZ 0.210 3.300 - pair_coeff @atom:940_bN3_aN3_dN3_iN3 @atom:940_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:941_bH3_aH3_dH3_iH3 @atom:941_bH3_aH3_dH3_iH3 0.0 0.0 - pair_coeff @atom:942_bCT_aCT_dCT_iCT @atom:942_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:943_bCT_aCT_dCT_iCT @atom:943_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:944_bCT_aCT_dCT_iCT @atom:944_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:945_bCT_aCT_dCT_iCT @atom:945_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:946_bCW_aCW_dCW_iCW @atom:946_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:947_bCS_aCS_dCS_iCS @atom:947_bCS_aCS_dCS_iCS 0.076 3.550 - pair_coeff @atom:948_bC!_aC!_dC!_iC! @atom:948_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:949_bC!_aC!_dC!_iC! @atom:949_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:950_bHC_aHC_dHC_iHC @atom:950_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:951_bCT_aCT_dCT_iCT @atom:951_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:952_bC~_aC~_dC~_iC~ @atom:952_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:953_bN3_aN3_dN3_iN3 @atom:953_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:954_bO2_aO2_dO2_iO2 @atom:954_bO2_aO2_dO2_iO2 0.210 2.960 - pair_coeff @atom:955_bH3_aH3_dH3_iH3 @atom:955_bH3_aH3_dH3_iH3 0.0 0.0 - pair_coeff @atom:956_bF~_aF~_dF~_iF~ @atom:956_bF~_aF~_dF~_iF~ 0.061 2.940 - pair_coeff @atom:957_bCT_aCT_dCT_iCT @atom:957_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:958_bHC_aHC_dHC_iHC @atom:958_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:959_bCT_aCT_dCT_iCT @atom:959_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:960_bCT_aCT_dCT_iCT @atom:960_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:961_bCF_aCF_dCF_iCF @atom:961_bCF_aCF_dCF_iCF 0.066 3.500 - pair_coeff @atom:962_bCF_aCF_dCF_iCF @atom:962_bCF_aCF_dCF_iCF 0.066 3.500 - pair_coeff @atom:963_bCF_aCF_dCF_iCF @atom:963_bCF_aCF_dCF_iCF 0.066 3.500 - pair_coeff @atom:964_bCF_aCF_dCF_iCF @atom:964_bCF_aCF_dCF_iCF 0.097 3.500 - pair_coeff @atom:965_bF~_aF~_dF~_iF~ @atom:965_bF~_aF~_dF~_iF~ 0.053 2.950 - pair_coeff @atom:966_bCT_aCT_dCT_iCT @atom:966_bCT_aCT_dCT_iCT 0.062 3.250 - pair_coeff @atom:967_bHC_aHC_dHC_iHC @atom:967_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:968_bCT_aCT_dCT_iCT @atom:968_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:969_bCT_aCT_dCT_iCT @atom:969_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:970_bCl_aCl_dCl_iCl @atom:970_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:971_bCT_aCT_dCT_iCT @atom:971_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:972_bHC_aHC_dHC_iHC @atom:972_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:973_bCT_aCT_dCT_iCT @atom:973_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:974_bCT_aCT_dCT_iCT @atom:974_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:975_bBr_aBr_dBr_iBr @atom:975_bBr_aBr_dBr_iBr 0.470 3.470 - pair_coeff @atom:976_bCT_aCT_dCT_iCT @atom:976_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:977_bHC_aHC_dHC_iHC @atom:977_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:978_bCT_aCT_dCT_iCT @atom:978_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:979_bCT_aCT_dCT_iCT @atom:979_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:980_bF~_aF~_dF~_iF~ @atom:980_bF~_aF~_dF~_iF~ 0.061 2.940 - pair_coeff @atom:981_bCl_aCl_dCl_iCl @atom:981_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:982_bBr_aBr_dBr_iBr @atom:982_bBr_aBr_dBr_iBr 0.470 3.470 - pair_coeff @atom:983_bCA_aCA_dCA_iCA @atom:983_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:984_bOS_aOS_dOS_iOS @atom:984_bOS_aOS_dOS_iOS 0.140 2.900 - pair_coeff @atom:985_bCT_aCT_dCT_iCT @atom:985_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:986_bF~_aF~_dF~_iF~ @atom:986_bF~_aF~_dF~_iF~ 0.060 2.900 - pair_coeff @atom:987_bN~_aN~_dN~_iN~ @atom:987_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:988_bCA_aCA_dCA_iCA @atom:988_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:989_bCT_aCT_dCT_iCT @atom:989_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:990_bC~_aC~_dC~_iC~ @atom:990_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:991_bC~_aC~_dC~_iC~ @atom:991_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:992_bO~_aO~_dO~_iO~ @atom:992_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:993_bN~_aN~_dN~_iN~ @atom:993_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:994_bH~_aH~_dH~_iH~ @atom:994_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:995_bOH_aOH_dOH_iOH @atom:995_bOH_aOH_dOH_iOH 0.170 3.120 - pair_coeff @atom:996_bHO_aHO_dHO_iHO @atom:996_bHO_aHO_dHO_iHO 0.000 0.000 - pair_coeff @atom:997_bCT_aCT_dCT_iCT @atom:997_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:998_bCT_aCT_dCT_iCT @atom:998_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1000_bC!_aC!_dC!_iC! @atom:1000_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:1001_bC!_aC!_dC!_iC! @atom:1001_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:1002_bC!_aC!_dC!_iC! @atom:1002_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:1003_bC!_aC!_dC!_iC! @atom:1003_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:1004_bCA_aCA_dCA_iCA @atom:1004_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1005_bZn_aZn_dZn_iZn @atom:1005_bZn_aZn_dZn_iZn 0.0125 1.960 - pair_coeff @atom:1006_bXC_aXC_dXC_iXC @atom:1006_bXC_aXC_dXC_iXC 0.0 0.0 - pair_coeff @atom:1007_bXB_aXB_dXB_iXB @atom:1007_bXB_aXB_dXB_iXB 0.0 0.0 - pair_coeff @atom:1008_bXI_aXI_dXI_iXI @atom:1008_bXI_aXI_dXI_iXI 0.0 0.0 - pair_coeff @atom:1009_bCA_aCA_dCA_iCA @atom:1009_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1010_bCl_aCl_dCl_iCl @atom:1010_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:1011_bCT_aCT_dCT_iCT @atom:1011_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1012_bCT_aCT_dCT_iCT @atom:1012_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1013_bCT_aCT_dCT_iCT @atom:1013_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1014_bI~_aI~_dI~_iI~ @atom:1014_bI~_aI~_dI~_iI~ 0.600 3.750 - pair_coeff @atom:1015_bHC_aHC_dHC_iHC @atom:1015_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:1016_bCA_aCA_dCA_iCA @atom:1016_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1017_bBr_aBr_dBr_iBr @atom:1017_bBr_aBr_dBr_iBr 0.470 3.470 - pair_coeff @atom:1018_bCA_aCA_dCA_iCA @atom:1018_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1019_bI~_aI~_dI~_iI~ @atom:1019_bI~_aI~_dI~_iI~ 0.600 3.750 - pair_coeff @atom:1021_bN~_aN~_dN~_iN~ @atom:1021_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:1022_bCA_aCA_dCA_iCA @atom:1022_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1025_bO^_aO^_dO^_iO^ @atom:1025_bO^_aO^_dO^_iO^ 0.140 2.900 - pair_coeff @atom:1026_bCY_aCY_dCY_iCY @atom:1026_bCY_aCY_dCY_iCY 0.066 3.500 - pair_coeff @atom:1027_bCY_aCY_dCY_iCY @atom:1027_bCY_aCY_dCY_iCY 0.066 3.500 - pair_coeff @atom:1028_bCY_aCY_dCY_iCY @atom:1028_bCY_aCY_dCY_iCY 0.066 3.500 - pair_coeff @atom:1029_bHC_aHC_dHC_iHC @atom:1029_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:1032_bCA_aCA_dCA_iCA @atom:1032_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1033_bN~_aN~_dN~_iN~ @atom:1033_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:1034_bCA_aCA_dCA_iCA @atom:1034_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1035_bC~_aC~_dC~_iC~ @atom:1035_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:1036_bO~_aO~_dO~_iO~ @atom:1036_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:1037_bNM_aNM_dNM_iNM @atom:1037_bNM_aNM_dNM_iNM 0.170 3.250 - pair_coeff @atom:1038_bCT_aCT_dCT_iCT @atom:1038_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1039_bCT_aCT_dCT_iCT @atom:1039_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1040_bCT_aCT_dCT_iCT @atom:1040_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1041_bCT_aCT_dCT_iCT @atom:1041_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1042_bHC_aHC_dHC_iHC @atom:1042_bHC_aHC_dHC_iHC 0.015 2.420 - pair_coeff @atom:1043_bC~_aC~_dC~_iC~ @atom:1043_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:1044_bO~_aO~_dO~_iO~ @atom:1044_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:1045_bHC_aHC_dHC_iHC @atom:1045_bHC_aHC_dHC_iHC 0.015 2.420 - pair_coeff @atom:1049_bCT_aCT_dCT_iCT @atom:1049_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1050_bCT_aCT_dCT_iCT @atom:1050_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1051_bCT_aCT_dCT_iCT @atom:1051_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1052_bCT_aCT_dCT_iCT @atom:1052_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1053_bCT_aCT_dCT_iCT @atom:1053_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1054_bCT_aCT_dCT_iCT @atom:1054_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1055_bCT_aCT_dCT_iCT @atom:1055_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1056_bCT_aCT_dCT_iCT @atom:1056_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1057_bCT_aCT_dCT_iCT @atom:1057_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1058_bCT_aCT_dCT_iCT @atom:1058_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1060_bSi_aSi_dSi_iSi @atom:1060_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1061_bSi_aSi_dSi_iSi @atom:1061_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1062_bSi_aSi_dSi_iSi @atom:1062_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1063_bSi_aSi_dSi_iSi @atom:1063_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1064_bH~_aH~_dH~_iH~ @atom:1064_bH~_aH~_dH~_iH~ 0.03 2.50 - pair_coeff @atom:1065_bCT_aCT_dCT_iCT @atom:1065_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1066_bCT_aCT_dCT_iCT @atom:1066_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1067_bCT_aCT_dCT_iCT @atom:1067_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1068_bCT_aCT_dCT_iCT @atom:1068_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1069_bCA_aCA_dCA_iCA @atom:1069_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:1070_bSi_aSi_dSi_iSi @atom:1070_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1071_bSi_aSi_dSi_iSi @atom:1071_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1072_bSi_aSi_dSi_iSi @atom:1072_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1073_bOH_aOH_dOH_iOH @atom:1073_bOH_aOH_dOH_iOH 0.17 3.12 - pair_coeff @atom:1074_bHO_aHO_dHO_iHO @atom:1074_bHO_aHO_dHO_iHO 0.00 0.00 - pair_coeff @atom:1075_bSi_aSi_dSi_iSi @atom:1075_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1076_bSi_aSi_dSi_iSi @atom:1076_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1077_bSi_aSi_dSi_iSi @atom:1077_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1078_bOS_aOS_dOS_iOS @atom:1078_bOS_aOS_dOS_iOS 0.14 2.90 - pair_coeff @atom:1079_bSi_aSi_dSi_iSi @atom:1079_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1080_bSi_aSi_dSi_iSi @atom:1080_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1081_bSi_aSi_dSi_iSi @atom:1081_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1082_bSi_aSi_dSi_iSi @atom:1082_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1083_bSi_aSi_dSi_iSi @atom:1083_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1084_bSi_aSi_dSi_iSi @atom:1084_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1096_bCA_aCA_dCA_iCA @atom:1096_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:1097_bHA_aHA_dHA_iHA @atom:1097_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:1098_bCA_aCA_dCA_iCA @atom:1098_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:1099_bHA_aHA_dHA_iHA @atom:1099_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:1100_bF~_aF~_dF~_iF~ @atom:1100_bF~_aF~_dF~_iF~ 0.72000 3.08 - pair_coeff @atom:1101_bCl_aCl_dCl_iCl @atom:1101_bCl_aCl_dCl_iCl 0.11779 4.18 - pair_coeff @atom:1102_bBr_aBr_dBr_iBr @atom:1102_bBr_aBr_dBr_iBr 0.09000 4.51 - pair_coeff @atom:1103_bI~_aI~_dI~_iI~ @atom:1103_bI~_aI~_dI~_iI~ 0.07000 5.15 - pair_coeff @atom:1106_bLi_aLi_dLi_iLi @atom:1106_bLi_aLi_dLi_iLi 0.018279 2.70 - pair_coeff @atom:1107_bNa_aNa_dNa_iNa @atom:1107_bNa_aNa_dNa_iNa 0.002772 3.35 - pair_coeff @atom:1108_bK~_aK~_dK~_iK~ @atom:1108_bK~_aK~_dK~_iK~ 0.000328 4.06 - pair_coeff @atom:1109_bRb_aRb_dRb_iRb @atom:1109_bRb_aRb_dRb_iRb 0.000171 4.32 - pair_coeff @atom:1110_bCs_aCs_dCs_iCs @atom:1110_bCs_aCs_dCs_iCs 0.000081 4.82 - pair_coeff @atom:1111_bMg_aMg_dMg_iMg @atom:1111_bMg_aMg_dMg_iMg 0.875044 2.91 - pair_coeff @atom:1112_bCa_aCa_dCa_iCa @atom:1112_bCa_aCa_dCa_iCa 0.449657 3.47 - pair_coeff @atom:1113_bSr_aSr_dSr_iSr @atom:1113_bSr_aSr_dSr_iSr 0.118226 3.82 - pair_coeff @atom:1114_bBa_aBa_dBa_iBa @atom:1114_bBa_aBa_dBa_iBa 0.047096 4.18 - pair_coeff @atom:1120_bCT_aCT_dCT_iCT @atom:1120_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1121_bCT_aCT_dCT_iCT @atom:1121_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1122_bCT_aCT_dCT_iCT @atom:1122_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1123_bCT_aCT_dCT_iCT @atom:1123_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1124_bHC_aHC_dHC_iHC @atom:1124_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:1125_bN3_aN3_dN3_iN3 @atom:1125_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:1126_bCA_aCA_dCA_iCA @atom:1126_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1127_bN3_aN3_dN3_iN3 @atom:1127_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:1128_bCA_aCA_dCA_iCA @atom:1128_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1151_bC|_aC|_dC|_iC| @atom:1151_bC|_aC|_dC|_iC| 0.076 3.550 - pair_coeff @atom:1152_bC|_aC|_dC|_iC| @atom:1152_bC|_aC|_dC|_iC| 0.076 3.550 - pair_coeff @atom:1153_bHC_aHC_dHC_iHC @atom:1153_bHC_aHC_dHC_iHC 0.030 2.420 - pair_coeff @atom:1154_bCM_aCM_dCM_iCM @atom:1154_bCM_aCM_dCM_iCM 0.086 3.300 - pair_coeff @atom:1155_bCM_aCM_dCM_iCM @atom:1155_bCM_aCM_dCM_iCM 0.086 3.300 - pair_coeff @atom:1156_bCM_aCM_dCM_iCM @atom:1156_bCM_aCM_dCM_iCM 0.086 3.300 - pair_coeff @atom:1157_bC°_aC°_dC°_iC° @atom:1157_bC°_aC°_dC°_iC° 0.086 3.300 - pair_coeff @atom:1158_bC°_aC°_dC°_iC° @atom:1158_bC°_aC°_dC°_iC° 0.086 3.300 - pair_coeff @atom:1159_bO~_aO~_dO~_iO~ @atom:1159_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:1160_bC°_aC°_dC°_iC° @atom:1160_bC°_aC°_dC°_iC° 0.06762 2.620 - pair_coeff @atom:1161_bO~_aO~_dO~_iO~ @atom:1161_bO~_aO~_dO~_iO~ 0.188814 2.930 - pair_coeff @atom:1200_bCT_aCT_dCT_iCT @atom:1200_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1233_bSA_aSA_dSA_iSA @atom:1233_bSA_aSA_dSA_iSA 0.355 3.600 - pair_coeff @atom:1234_bCR_aCR_dCR_iCR @atom:1234_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:1235_bNB_aNB_dNB_iNB @atom:1235_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:1236_bCV_aCV_dCV_iCV @atom:1236_bCV_aCV_dCV_iCV 0.070 3.550 - pair_coeff @atom:1237_bCW_aCW_dCW_iCW @atom:1237_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:1239_bHA_aHA_dHA_iHA @atom:1239_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:1240_bHA_aHA_dHA_iHA @atom:1240_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:1260_bCT_aCT_dCT_iCT @atom:1260_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1261_bCT_aCT_dCT_iCT @atom:1261_bCT_aCT_dCT_iCT 0.062 3.250 - pair_coeff @atom:1262_bOH_aOH_dOH_iOH @atom:1262_bOH_aOH_dOH_iOH 0.170 3.070 - pair_coeff @atom:1263_bHO_aHO_dHO_iHO @atom:1263_bHO_aHO_dHO_iHO 0.000 0.00 - pair_coeff @atom:1264_bF~_aF~_dF~_iF~ @atom:1264_bF~_aF~_dF~_iF~ 0.061 2.940 - pair_coeff @atom:1265_bHC_aHC_dHC_iHC @atom:1265_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:1268_bCY_aCY_dCY_iCY @atom:1268_bCY_aCY_dCY_iCY 0.088 3.430 - pair_coeff @atom:1269_bCM_aCM_dCM_iCM @atom:1269_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:1270_bCY_aCY_dCY_iCY @atom:1270_bCY_aCY_dCY_iCY 0.088 3.430 - pair_coeff @atom:1271_bCZ_aCZ_dCZ_iCZ @atom:1271_bCZ_aCZ_dCZ_iCZ 0.110 3.500 - pair_coeff @atom:9999_btipO_atipO_dtipO_itipO @atom:9999_btipO_atipO_dtipO_itipO 0.102 3.188 - pair_coeff @atom:9998_btipH_atipH_dtipH_itipH @atom:9998_btipH_atipH_dtipH_itipH 0.0 0.0 - pair_coeff @atom:9997_btipO_atipO_dtipO_itipO @atom:9997_btipO_atipO_dtipO_itipO 0.16275 3.16435 - pair_coeff @atom:9996_btipH_atipH_dtipH_itipH @atom:9996_btipH_atipH_dtipH_itipH 0.0 0.0 - pair_coeff @atom:9995_btipM_atipM_dtipM_itipM @atom:9995_btipM_atipM_dtipM_itipM 0.0 1.0 - pair_coeff @atom:9994_btipO_atipO_dtipO_itipO @atom:9994_btipO_atipO_dtipO_itipO 0.1780 3.0970 - pair_coeff @atom:9993_btipH_atipH_dtipH_itipH @atom:9993_btipH_atipH_dtipH_itipH 0.0 1.0 - pair_coeff @atom:9992_btipL_atipL_dtipL_itipL @atom:9992_btipL_atipL_dtipL_itipL 0.0 1.0 - pair_coeff @atom:9991_bspcO_aspcO_dspcO_ispcO @atom:9991_bspcO_aspcO_dspcO_ispcO 0.1553 3.166 - pair_coeff @atom:9989_bspcO_aspcO_dspcO_ispcO @atom:9989_bspcO_aspcO_dspcO_ispcO 0.1553 3.166 - pair_coeff @atom:9990_bspcH_aspcH_dspcH_ispcH @atom:9990_bspcH_aspcH_dspcH_ispcH 0.0 0.0 - pair_coeff @atom:9988_bspcH_aspcH_dspcH_ispcH @atom:9988_bspcH_aspcH_dspcH_ispcH 0.0 0.0 - pair_coeff @atom:9987_bopcO_aopcO_dopcO_iopcO @atom:9987_bopcO_aopcO_dopcO_iopcO 0.21280 3.166552 - pair_coeff @atom:9986_bopcH_aopcH_dopcH_iopcH @atom:9986_bopcH_aopcH_dopcH_iopcH 0.0 0.0 - pair_coeff @atom:9985_bopcE_aopcE_dopcE_iopcE @atom:9985_bopcE_aopcE_dopcE_iopcE 0.0 1.781797 - } # (end of pair_coeffs) - - - - - # NOTE: all bonded interaction name can't have '*' or '?' characters, so in each - # bonded sections such characters will be replaced with another character - # that, at the time of writing, is not used for atom types (* -> £, ? -> €). - - - - # ------- Bond Interactions: ------- - # https://docs.lammps.org/bond_harmonic.html - # Syntax: - # bond_coeff BondTypeName parameters... - - - write_once("In Settings") { - bond_coeff @bond:C£_C2 317. 1.495 # TRP(OL) - bond_coeff @bond:C£_CB 388. 1.459 # TRP - bond_coeff @bond:C£_CC 546. 1.352 # TRP - bond_coeff @bond:C£_CG 546. 1.352 # TRP - bond_coeff @bond:C£_CT 317. 1.495 # TRP(OL) - bond_coeff @bond:C£_CW 546. 1.352 # TRP - bond_coeff @bond:C£_HC 340. 1.08 # - bond_coeff @bond:B~_OS 320. 1.486 # wlj temp borate B3LYP - bond_coeff @bond:C!_C! 385. 1.460 # wlj - bond_coeff @bond:C!_C= 385. 1.38 # MKD MP2(full)/6-311G(d,p) - bond_coeff @bond:C!_CM 385. 1.460 # wlj - bond_coeff @bond:C!_CR 385. 1.460 # wlj - bond_coeff @bond:C!_CS 385. 1.460 # wlj - bond_coeff @bond:C!_CU 385. 1.460 # wlj - bond_coeff @bond:C!_CV 385. 1.460 # wlj - bond_coeff @bond:C!_CW 385. 1.460 # wlj - bond_coeff @bond:C!_C~ 385. 1.460 # wlj - bond_coeff @bond:C!_NA 427. 1.381 # MKD changed from 1.440 to 1.381 - bond_coeff @bond:C!_NC 483. 1.339 # wlj - bond_coeff @bond:C!_NE 385. 1.42 # - bond_coeff @bond:C+_HC 532.8 1.084 # wlj - " - bond_coeff @bond:C2_C2 260. 1.526 # AA(OL) - bond_coeff @bond:C2_C3 260. 1.526 # ILE(OL) - bond_coeff @bond:C2_CA 317. 1.51 # PHE,TYR - bond_coeff @bond:C2_CC 317. 1.504 # HIS - bond_coeff @bond:C2_CD 317. 1.51 # PHE,TYR - bond_coeff @bond:C2_CH 260. 1.526 # AA,SUG - bond_coeff @bond:C2_F~ 367. 1.38 # wlj - bond_coeff @bond:C2_N2 337. 1.463 # ARG(OL) - bond_coeff @bond:C2_N3 367. 1.471 # LYS(OL) - bond_coeff @bond:C2_NT 382. 1.448 # JACS 112, 8314 (90) - bond_coeff @bond:C2_N~ 337. 1.449 # GLY(OL) - bond_coeff @bond:C2_OH 386. 1.425 # SUG(OL),SER - bond_coeff @bond:C2_OS 320. 1.425 # SUG(OL) - bond_coeff @bond:C2_SH 222. 1.81 # CYS(OL) - bond_coeff @bond:C2_S~ 222. 1.81 # CYX(OL) - bond_coeff @bond:C3_C3 260. 1.526 # Ethane - bond_coeff @bond:C3_CH 260. 1.526 # ALA - bond_coeff @bond:C3_CM 317. 1.51 # THY(use std C-C) - bond_coeff @bond:C3_N2 337. 1.463 # ARG(OL) - bond_coeff @bond:C3_N3 367. 1.471 # - bond_coeff @bond:C3_NT 382. 1.448 # " - bond_coeff @bond:C3_N~ 337. 1.449 # est - bond_coeff @bond:C3_N§ 337. 1.475 # 9 methyl bases - bond_coeff @bond:C3_OH 386. 1.425 # SUG(OL),SER - bond_coeff @bond:C3_OS 320. 1.425 # DMP - bond_coeff @bond:C3_SH 222. 1.81 # CYS(OL) - bond_coeff @bond:C3_S~ 222. 1.81 # MET(OL) - bond_coeff @bond:C7_C2 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C7_C3 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C7_C7 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C7_CH 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C7_CT 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C8_C2 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C8_C3 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C8_C7 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C8_C8 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C8_CH 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C8_CT 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C9_C7 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C9_C8 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C9_C9 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C=_C= 385. 1.460 # wlj 1,3-diene 3/97 - bond_coeff @bond:C=_CT 317. 1.51 # wlj - bond_coeff @bond:C=_CZ 400. 1.426 # wlj 9/06 - bond_coeff @bond:C=_C~ 385. 1.460 # wlj acrolein - bond_coeff @bond:C=_HA 340. 1.08 # wlj - bond_coeff @bond:C=_HC 340. 1.08 # wlj - bond_coeff @bond:C=_N2 481. 1.340 # wlj - bond_coeff @bond:C=_N= 415. 1.428 # wlj azadiene 9/02 - bond_coeff @bond:C=_NC 457. 1.290 # imine - bond_coeff @bond:C=_N~ 481. 1.340 # wlj - bond_coeff @bond:CA_Br 300. 1.87 # wlj - bond_coeff @bond:CA_C! 469. 1.40 # - bond_coeff @bond:CA_C= 427. 1.433 # - bond_coeff @bond:CA_CA 469. 1.40 # TRP,TYR,PHE - bond_coeff @bond:CA_CB 469. 1.404 # ADE - bond_coeff @bond:CA_CC 469. 1.40 # TRP - bond_coeff @bond:CA_CD 469. 1.40 # PHE,TYR - bond_coeff @bond:CA_CJ 427. 1.433 # CYT - bond_coeff @bond:CA_CM 427. 1.433 # - bond_coeff @bond:CA_CN 469. 1.40 # TRP - bond_coeff @bond:CA_CT 317. 1.51 # PHE,TYR - bond_coeff @bond:CA_CW 546. 1.367 # pyrrole - wlj - bond_coeff @bond:CA_CY 317. 1.49 # wlj - bond_coeff @bond:CA_CZ 400. 1.451 # wlj 9/98 - bond_coeff @bond:CA_Cl 300. 1.725 # wlj - bond_coeff @bond:CA_C| 427. 1.433 # - bond_coeff @bond:CA_F~ 420. 1.354 # wlj - bond_coeff @bond:CA_HA 367. 1.080 # PHE, etc. - bond_coeff @bond:CA_I~ 250. 2.08 # wlj - bond_coeff @bond:CA_N2 481. 1.340 # ARG - bond_coeff @bond:CA_N3 400. 1.45 # LYS(OL) - bond_coeff @bond:CA_NA 427. 1.381 # GUA - bond_coeff @bond:CA_NB 414. 1.391 # Added DSM (from CB-NB) - bond_coeff @bond:CA_NC 483. 1.339 # ADE,GUA,CYT - bond_coeff @bond:CA_NO 400. 1.460 # wlj nitro - bond_coeff @bond:CA_NT 481. 1.340 # wlj/rr anilines - bond_coeff @bond:CA_NY 382. 1.385 # jtr - neutral Arg; MLL - bond_coeff @bond:CA_NZ 400. 1.410 # wlj 10/04 isonitrile - bond_coeff @bond:CA_N~ 427. 1.381 # Added DSM (from GUA) - bond_coeff @bond:CA_OH 450. 1.364 # - bond_coeff @bond:CA_OS 450. 1.364 # wlj - bond_coeff @bond:CA_P~ 220. 1.78 # - bond_coeff @bond:CA_SH 250. 1.74 # wlj - bond_coeff @bond:CA_S~ 250. 1.76 # thioanisole copy from CW-S rcr HIVRT - bond_coeff @bond:CB_C! 469. 1.40 # - bond_coeff @bond:CB_CB 520. 1.370 # ADE,GUA - bond_coeff @bond:CB_CD 469. 1.40 # TRP - bond_coeff @bond:CB_CN 447. 1.419 # TRP - bond_coeff @bond:CB_CT 317. 1.51 # Added DSM (from CA-CT) - bond_coeff @bond:CB_CV 520. 1.410 # ADE,GUA - bond_coeff @bond:CB_NA 436. 1.374 # wlj - bond_coeff @bond:CB_NB 414. 1.391 # ADE,GUA,HIS - bond_coeff @bond:CB_NC 461. 1.354 # ADE,GUA - bond_coeff @bond:CB_N§ 436. 1.374 # ADE,GUA - bond_coeff @bond:CB_OS 340. 1.360 # wlj - bond_coeff @bond:CC_CB 520. 1.370 # Added DSM (from CB-CB) - bond_coeff @bond:CC_CF 512. 1.375 # HIS - bond_coeff @bond:CC_CG 518. 1.371 # HIS - bond_coeff @bond:CC_CT 317. 1.504 # HIS - bond_coeff @bond:CC_CV 512. 1.375 # HIS - bond_coeff @bond:CC_CW 518. 1.371 # HIS - bond_coeff @bond:CC_NA 422. 1.385 # HIS - bond_coeff @bond:CC_NB 410. 1.394 # ADE,GUA,HIS - bond_coeff @bond:CD_CC 469. 1.40 # TRP - bond_coeff @bond:CD_CD 469. 1.40 # TRP,TYR,PHE - bond_coeff @bond:CD_CN 469. 1.40 # TRP - bond_coeff @bond:CE_NB 529. 1.304 # ADE,GUA - bond_coeff @bond:CE_N§ 440. 1.371 # ADE,GUA - bond_coeff @bond:CF_CF 268. 1.529 # wlj JPC 105, 4118 (2001) - bond_coeff @bond:CF_F~ 367. 1.332 # wlj JPCA 105, 4118 (2001) - bond_coeff @bond:CF_NB 410. 1.394 # ADE,GUA,HIS - bond_coeff @bond:CG_NA 427. 1.381 # TRP,HIS - bond_coeff @bond:CH_CH 260. 1.526 # SUG(as in CH-C2),ILE - bond_coeff @bond:CH_NT 382. 1.448 # wlj - MM3 based - bond_coeff @bond:CH_N~ 337. 1.449 # AA - bond_coeff @bond:CH_N§ 337. 1.475 # ADE,GUA,CYT,URA - bond_coeff @bond:CH_OH 386. 1.425 # RSUG,THR - bond_coeff @bond:CH_OS 320. 1.425 # SUG - bond_coeff @bond:CI_NC 502. 1.324 # ADE - bond_coeff @bond:CJ_CJ 549. 1.350 # URA,CYT - bond_coeff @bond:CJ_CM 549. 1.350 # THY - bond_coeff @bond:CJ_N§ 448. 1.365 # URA,CYT - bond_coeff @bond:CK_H5 367. 1.08 # - bond_coeff @bond:CK_HA 340. 1.08 # - bond_coeff @bond:CK_NA 440. 1.371 # - bond_coeff @bond:CK_NB 529. 1.304 # - bond_coeff @bond:CK_N§ 440. 1.371 # - bond_coeff @bond:CM_Br 300. 1.90 # wlj - bond_coeff @bond:CM_C= 549. 1.340 # wlj - bond_coeff @bond:CM_CM 549. 1.340 # wlj - bond_coeff @bond:CM_CT 317. 1.51 # wlj - bond_coeff @bond:CM_CY 317. 1.51 # hept, copy from CM-CT rcr HIVRT - bond_coeff @bond:CM_CZ 400. 1.426 # wlj 9/06 - bond_coeff @bond:CM_Cl 300. 1.725 # wlj - bond_coeff @bond:CM_F~ 420. 1.340 # wlj - bond_coeff @bond:CM_H4 367. 1.08 # - bond_coeff @bond:CM_HA 340. 1.08 # wlj - bond_coeff @bond:CM_HC 340. 1.08 # wlj - bond_coeff @bond:CM_I~ 250. 2.08 # wlj - bond_coeff @bond:CM_NA 448. 1.365 # copy from above for CytH+ (jtr 5-14-91) - bond_coeff @bond:CM_NC 483. 1.339 # ADE,GUA,CYT - bond_coeff @bond:CM_N~ 427. 1.381 # wlj - bond_coeff @bond:CM_N§ 448. 1.365 # - bond_coeff @bond:CM_OH 450. 1.370 # wlj - bond_coeff @bond:CM_OS 450. 1.370 # wlj - bond_coeff @bond:CM_S~ 250. 1.76 # hept, copy from CW-S rcr HIVRT - bond_coeff @bond:CN_NA 428. 1.38 # TRP - bond_coeff @bond:CO_C2 260. 1.526 # " - bond_coeff @bond:CO_C3 260. 1.526 # " - bond_coeff @bond:CO_N§ 337. 1.475 # jtr (12/7/01) - bond_coeff @bond:CO_OS 320. 1.38 # Acetal - wlj 2/93 - bond_coeff @bond:CP_C! 385. 1.46 # MKD New Thiophene -MP2(full)/6-311G(d,p) - bond_coeff @bond:CP_CS 546. 1.38 # MKD New Thiophene -MP2(full)/6-311G(d,p) - bond_coeff @bond:CP_CT 278. 1.496 # JT-R 2014/04 2-alkyl thiophenes, MP2/aug-cc-pVTZ - bond_coeff @bond:CP_HA 367. 1.08 # MKD New Thiophene -MP2(full)/6-311G(d,p) - bond_coeff @bond:CP_NA 477. 1.343 # HIS - bond_coeff @bond:CP_NB 488. 1.335 # HIS(MOD) - bond_coeff @bond:CP_NT 481. 1.380 # JT-R 2014/04 2-amino thiophenes - bond_coeff @bond:CP_OH 278. 1.366 # JT-R 2014/04 2-alkyl thiophenes, MP2/aug-cc-pVTZ - bond_coeff @bond:CP_OS 340. 1.356 # JT-R 2014/04 thiophene ethers - bond_coeff @bond:CP_SA__1 250. 1.74 # wlj - bond_coeff @bond:CP_SA__2 250. 1.71 # MKD New Thiophene -MP2(full)/6-311G(d,p), JT-R 2014/04 change "S " to SA - bond_coeff @bond:CP_SH 220. 1.763 # JT-R 2014/04 thiophene thiol - bond_coeff @bond:CP_S~ 250. 1.74 # wlj - bond_coeff @bond:CQ_H5 367. 1.08 # - bond_coeff @bond:CQ_HA 367. 1.08 # - bond_coeff @bond:CQ_N2 481. 1.340 # wlj - bond_coeff @bond:CQ_NC 502. 1.324 # - bond_coeff @bond:CQ_N~ 427. 1.381 # wlj - bond_coeff @bond:CR_Br 300. 1.87 # wlj - bond_coeff @bond:CR_CS 520. 1.370 # wlj - bond_coeff @bond:CR_Cl 300. 1.725 # wlj - bond_coeff @bond:CR_F~ 420. 1.354 # wlj - bond_coeff @bond:CR_H5 367. 1.08 # - bond_coeff @bond:CR_HA 367. 1.08 # - bond_coeff @bond:CR_I~ 250. 2.08 # wlj - bond_coeff @bond:CR_N2 481. 1.340 # wlj - bond_coeff @bond:CR_NA 477. 1.343 # HIS - bond_coeff @bond:CR_NB 488. 1.335 # HIS(MOD) - bond_coeff @bond:CR_NC 461. 1.354 # wlj - bond_coeff @bond:CR_NS 477. 1.343 # HIS - bond_coeff @bond:CR_NX 477. 1.343 # HIS - bond_coeff @bond:CR_SA 250. 1.76 # wlj - bond_coeff @bond:CR_S~ 250. 1.76 # wlj - bond_coeff @bond:CS_Br 300. 1.87 # wlj - bond_coeff @bond:CS_CB 469. 1.424 # " - bond_coeff @bond:CS_CS 469. 1.424 # " - bond_coeff @bond:CS_CT 317. 1.495 # wlj - bond_coeff @bond:CS_CW 546. 1.367 # wlj/nm - bond_coeff @bond:CS_Cl 300. 1.725 # wlj - bond_coeff @bond:CS_F~ 420. 1.354 # wlj - bond_coeff @bond:CS_HA 367. 1.080 # " - bond_coeff @bond:CS_I~ 250. 2.08 # wlj - bond_coeff @bond:CS_NZ 400. 1.29 # wlj 07/11 diazo - bond_coeff @bond:CT_Br 245. 1.945 # wlj - bond_coeff @bond:CT_C+ 532.8 1.460 # wlj - JACS 94, 4632 (1972) - bond_coeff @bond:CT_C2 260. 1.526 # Added DSM (from C2-CH) - bond_coeff @bond:CT_C3 260. 1.526 # Added DSM (from C3-CH) - bond_coeff @bond:CT_CO 268. 1.5290 # =CT-CT - wd 3/95 - bond_coeff @bond:CT_CT 268. 1.529 # CHARMM 22 parameter file - bond_coeff @bond:CT_CU 317. 1.49 # MKD MP2(full)/6-311G(d,p) - 3-methyl-isoxazole - bond_coeff @bond:CT_CZ 390. 1.470 # wlj 9/98 do 11/98 - bond_coeff @bond:CT_Cl 245. 1.781 # wlj - from MM2 (Tet 31, 1971 (75)) - bond_coeff @bond:CT_F~ 367. 1.36 # wlj compromise JPCA 7202 (2006) - bond_coeff @bond:CT_HC 340. 1.09 # CHARMM 22 parameter file - bond_coeff @bond:CT_I~ 200. 2.19 # wlj see JPOC 7, 420 (1994) - bond_coeff @bond:CT_N2 337. 1.463 # ARG(OL) - bond_coeff @bond:CT_N3 367. 1.471 # LYS(OL) - bond_coeff @bond:CT_NA 337. 1.475 # copy from above for CytH+ (jtr 5-14-91) - bond_coeff @bond:CT_NC 337. 1.449 # wlj azide - bond_coeff @bond:CT_NE 337. 1.475 # - bond_coeff @bond:CT_NM 337. 1.449 # - bond_coeff @bond:CT_NO 375. 1.490 # wlj nitro - bond_coeff @bond:CT_NT 382. 1.448 # " - bond_coeff @bond:CT_NY 382. 1.448 # jtr - neutral Arg; MLL - bond_coeff @bond:CT_NZ 390. 1.430 # wlj 10/04 isonitrile - bond_coeff @bond:CT_N^ 337. 1.449 # wlj - bond_coeff @bond:CT_N~ 337. 1.449 # - bond_coeff @bond:CT_N§ 337. 1.475 # - bond_coeff @bond:CT_OH 320. 1.41 # - bond_coeff @bond:CT_OS 320. 1.41 # - bond_coeff @bond:CT_P+ 212. 1.820 # wlj 9/97 - bond_coeff @bond:CT_P~ 212. 1.843 # wlj 11/95 MM3 based JACS 114, 8536 (92) - bond_coeff @bond:CT_SH 222. 1.81 # CYS(OL) - bond_coeff @bond:CT_S~ 222. 1.81 # CYX(OL) - bond_coeff @bond:CU_Br 300. 1.87 # wlj - bond_coeff @bond:CU_CA 469. 1.421 # " - bond_coeff @bond:CU_CS 469. 1.424 # wlj - bond_coeff @bond:CU_CW 520. 1.370 # wlj - bond_coeff @bond:CU_CZ 400. 1.451 # wlj 6/08 - bond_coeff @bond:CU_Cl 300. 1.725 # wlj - bond_coeff @bond:CU_F~ 420. 1.354 # wlj - bond_coeff @bond:CU_HA 367. 1.080 # " - bond_coeff @bond:CU_I~ 250. 2.08 # wlj - bond_coeff @bond:CU_NB 410. 1.320 # " - bond_coeff @bond:CU_N~ 427. 1.381 # wlj - bond_coeff @bond:CV_Br 300. 1.87 # wlj - bond_coeff @bond:CV_CT 317. 1.504 # jtr: HIE CB-CG - bond_coeff @bond:CV_CW 520. 1.370 # wlj imidazole - bond_coeff @bond:CV_Cl 300. 1.725 # wlj - bond_coeff @bond:CV_F~ 420. 1.354 # wlj - bond_coeff @bond:CV_H4 367. 1.08 # - bond_coeff @bond:CV_HA 367. 1.08 # - bond_coeff @bond:CV_I~ 250. 2.08 # wlj - bond_coeff @bond:CV_NB 410. 1.394 # ADE,GUA,HIS - bond_coeff @bond:CW_Br 300. 1.87 # wlj - bond_coeff @bond:CW_C=__1 481. 1.454 # JT-R 2014/04 2-vinyl furans - bond_coeff @bond:CW_C=__2 549. 1.365 # - bond_coeff @bond:CW_CM 481. 1.454 # JT-R 2014/04 2-vinyl furans - bond_coeff @bond:CW_CT 278. 1.488 # jpt changed from 317. 1.504 jtr: HID CB-CG - bond_coeff @bond:CW_CW 512. 1.375 # - bond_coeff @bond:CW_CY 317. 1.465 # wlj, JT-R 2014/04 copy for cyclopropyl-heterocycle - bond_coeff @bond:CW_Cl 300. 1.725 # wlj - bond_coeff @bond:CW_F~ 420. 1.354 # wlj - bond_coeff @bond:CW_H4 367. 1.08 # - bond_coeff @bond:CW_HA 367. 1.08 # pyrrole - wlj - bond_coeff @bond:CW_I~ 250. 2.08 # wlj - bond_coeff @bond:CW_NA 427. 1.381 # TRP,HIS - bond_coeff @bond:CW_NB 410. 1.394 # - bond_coeff @bond:CW_NT 481. 1.385 # JT-R 2014/04 2-amino pyrroles, furans - bond_coeff @bond:CW_N~ 427. 1.381 # wlj - bond_coeff @bond:CW_OA 340. 1.36 # JT-R 2014/04 Furan - wlj 4/97 - bond_coeff @bond:CW_OS 340. 1.36 # Furan - wlj 4/97 - bond_coeff @bond:CW_SA 250. 1.74 # wlj - bond_coeff @bond:CW_S~ 250. 1.74 # wlj - bond_coeff @bond:CX_CT 317. 1.504 # jtr: HIP CB-CG - bond_coeff @bond:CX_CX 520. 1.370 # copy from CV-CW for HIP - bond_coeff @bond:CX_HA 367. 1.08 # jtr - HIP - bond_coeff @bond:CX_NA 427. 1.381 # jtr - HIP - bond_coeff @bond:CY_CP 280. 1.473 # JT-R 2014/04 cyclopropyl thiophene - bond_coeff @bond:CY_CT 280. 1.510 # " - bond_coeff @bond:CY_CY 260. 1.520 # cyclopropanes, cyclobutanes - wlj - bond_coeff @bond:CY_CZ 400. 1.436 # wlj 6/23 - bond_coeff @bond:CY_HC 340. 1.088 # " - bond_coeff @bond:CY_NT 382. 1.448 # nev, copy from CT-NT rcr HIVRT - bond_coeff @bond:CY_N^ 337. 1.449 # wlj - bond_coeff @bond:CY_N~ 337. 1.449 # wlj - bond_coeff @bond:CY_O^ 260. 1.445 # oxetane MP2/6-311G(d,p) wlj 10/20 - bond_coeff @bond:CY_S~ 222. 1.81 # wlj - bond_coeff @bond:CZ_Br 330. 1.784 # wlj - bond_coeff @bond:CZ_CZ 1150. 1.210 # do 11/98 - JPOC, 9, 191 (1996) - bond_coeff @bond:CZ_Cl 330. 1.637 # wlj - bond_coeff @bond:CZ_F~ 450. 1.279 # wlj - bond_coeff @bond:CZ_NZ 650. 1.157 # wlj 9/98 - bond_coeff @bond:CZ_S~ 300. 1.685 # wlj 9/06 - bond_coeff @bond:C^_CY 317. 1.522 # wlj - bond_coeff @bond:C^_N^ 490. 1.335 # wlj - bond_coeff @bond:C^_O~ 570. 1.229 # wlj - bond_coeff @bond:C|_C! 549. 1.365 # wlj 4/13 - bond_coeff @bond:C|_C= 385. 1.460 # wlj 1,3-triene 6/08 - bond_coeff @bond:C|_CT 317. 1.51 # wlj - bond_coeff @bond:C|_CZ 400. 1.444 # wlj - bond_coeff @bond:C|_C| 549. 1.345 # wlj - bond_coeff @bond:C|_HA 340. 1.08 # wlj - bond_coeff @bond:C|_HC 340. 1.08 # wlj - bond_coeff @bond:C|_NC 457. 1.290 # imine - bond_coeff @bond:C~_Br 300. 1.98 # - bond_coeff @bond:C~_C2 317. 1.522 # GLY,ASP,GLU - bond_coeff @bond:C~_C3 317. 1.522 # END - bond_coeff @bond:C~_CA 400. 1.490 # wlj 8/97 - bond_coeff @bond:C~_CB 447. 1.419 # GUA - bond_coeff @bond:C~_CD 469. 1.40 # TYR - bond_coeff @bond:C~_CH 317. 1.522 # AA - bond_coeff @bond:C~_CJ 410. 1.444 # URA - bond_coeff @bond:C~_CM 410. 1.444 # THY - bond_coeff @bond:C~_CT 317. 1.522 # - bond_coeff @bond:C~_CV 400. 1.490 # wlj 6/14 - bond_coeff @bond:C~_CW 400. 1.490 # bhap, copy from C -CA rcr HIVRT - bond_coeff @bond:C~_CZ 400. 1.444 # wlj 9/06 - bond_coeff @bond:C~_Cl 300. 1.79 # wlj - bond_coeff @bond:C~_C~ 350. 1.510 # wlj oxalic acid, etc. - bond_coeff @bond:C~_F~ 420. 1.357 # wlj - bond_coeff @bond:C~_N= 457. 1.290 # imine - bond_coeff @bond:C~_NA 418. 1.388 # URAGUA - bond_coeff @bond:C~_NC 457. 1.358 # CYT - bond_coeff @bond:C~_NM 490. 1.335 # AA - bond_coeff @bond:C~_NT 317. 1.522 # nev, copy from C -CT rcr HIVRT - bond_coeff @bond:C~_NZ 400. 1.29 # wlj 07/11 diazo - bond_coeff @bond:C~_N~ 490. 1.335 # AA - bond_coeff @bond:C~_N§ 424. 1.383 # CYT,URA - bond_coeff @bond:C~_O2 656. 1.25 # GLU,ASP - bond_coeff @bond:C~_OH 450. 1.364 # TYR - bond_coeff @bond:C~_OS 214. 1.327 # J.Comp.Chem.1990,11,1181 SKF8 - bond_coeff @bond:C~_O~ 570. 1.229 # URAGUA,CYT,AA - bond_coeff @bond:C~_S= 400. 1.640 # wlj thioamide, etc. - bond_coeff @bond:C°_CM 700. 1.305 # wlj 9/06 allene - bond_coeff @bond:C°_O~ 700. 1.168 # wlj 9/06 ketene and CO2 - bond_coeff @bond:D3_D3 340. 0.30 # JZV - bond_coeff @bond:DM_Br 300. 0.30 # wlj - bond_coeff @bond:DM_CA 367. 0.30 # wlj - bond_coeff @bond:DM_CM 340. 0.30 # wlj - bond_coeff @bond:DM_CT 340. 0.30 # wlj - bond_coeff @bond:DM_CZ 340. 0.30 # wlj - bond_coeff @bond:DM_Cl 300. 0.30 # wlj - bond_coeff @bond:DM_D3 340. 0.30 # JZV - bond_coeff @bond:DM_DM 340. 0.30 # wlj - bond_coeff @bond:DM_F~ 300. 0.30 # wlj - bond_coeff @bond:DM_HA 340. 0.30 # wlj - bond_coeff @bond:DM_HC 340. 0.30 # wlj - bond_coeff @bond:DM_HO 340. 0.10 # wlj - bond_coeff @bond:DM_HS 340. 0.10 # wlj - bond_coeff @bond:DM_H~ 340. 0.10 # wlj - bond_coeff @bond:DM_I~ 300. 0.30 # wlj - bond_coeff @bond:DM_N3 340. 0.30 # wlj - bond_coeff @bond:DM_NB 367. 0.30 # wlj - bond_coeff @bond:DM_NC 367. 0.30 # wlj - bond_coeff @bond:DM_NT 340. 0.30 # wlj - bond_coeff @bond:DM_N~ 367. 0.30 # wlj - bond_coeff @bond:DM_OH 340. 0.30 # wlj - bond_coeff @bond:DM_ON 340. 0.10 # wlj - bond_coeff @bond:DM_OS 340. 0.30 # wlj - bond_coeff @bond:DM_OY 340. 0.30 # wlj - bond_coeff @bond:DM_O~ 553. 0.30 # wlj - bond_coeff @bond:DM_SZ 340. 0.50 # wlj - bond_coeff @bond:DM_S~ 340. 0.50 # wlj - bond_coeff @bond:H2_N2 434. 1.01 # ADE,GUA,CYT,GLN,ASN,ARG - bond_coeff @bond:H2_N~ 434. 1.01 # AA - bond_coeff @bond:H3_N2 434. 1.01 # ADE,GUA,CYT,GLN,ASN,ARG - bond_coeff @bond:H3_N3 434. 1.01 # LYS(OL) - bond_coeff @bond:HC_CO 340. 1.09 # =CT-HC - wd 3/95 - bond_coeff @bond:HC_CZ 420. 1.080 # do 01/99 - JPOC, 9, 191 (1996) - bond_coeff @bond:HC_C~ 340. 1.09 # wlj 7/96 - bond_coeff @bond:HC_HC 0. 1.75 # wlj for FEP - bond_coeff @bond:HO_OH 553. 0.945 # SUG(OL) wlj mod 0.96 -> 0.945 - bond_coeff @bond:HO_OS 553. 0.945 # SUG(OL) 6/6/94 - bond_coeff @bond:HS_SH 274. 1.336 # CYS(OL) - bond_coeff @bond:H~_N2 434. 1.01 # URA,GUA,HIS - bond_coeff @bond:H~_N3 434. 1.01 # - bond_coeff @bond:H~_NA 434. 1.01 # URA,GUA,HIS - bond_coeff @bond:H~_NT 434. 1.01 # - bond_coeff @bond:H~_N~ 434. 1.01 # AA - bond_coeff @bond:H~_N§ 434. 1.01 # - bond_coeff @bond:NA_NB 400. 1.349 # " - bond_coeff @bond:NB_NB 400. 1.280 # " could be N-N or N=N - bond_coeff @bond:NB_SA 250. 1.73 # wlj - bond_coeff @bond:NB_S~ 250. 1.73 # wlj - bond_coeff @bond:NC_H~ 434. 1.01 # jtr - neutral Arg; MLL - bond_coeff @bond:NC_NC 500. 1.320 # wlj pyridazine - bond_coeff @bond:NC_NZ 550. 1.24 # wlj azide - bond_coeff @bond:NC_ON 550. 1.210 # wlj nitroso - bond_coeff @bond:NE_C~ 418. 1.388 # MKD NE is synonym for NA in 5-membered rings such as hydantoin - bond_coeff @bond:NE_H~ 434. 1.01 # - bond_coeff @bond:NO_ON 550. 1.225 # wlj nitro - bond_coeff @bond:NS_CT 337. 1.475 # MKD synonym for CT-NA - bond_coeff @bond:NS_CW 427. 1.381 # MKD synonym for CW-NA - bond_coeff @bond:NT_NT 350. 1.430 # wlj revised 1/14 - bond_coeff @bond:NT_OH 320. 1.45 # wlj - bond_coeff @bond:NT_OS 320. 1.45 # wlj - bond_coeff @bond:NX_C! 385. 1.44 # MKD synonym for NA-C! - bond_coeff @bond:NX_CW 427. 1.38 # MKD synonym for NA-CW - bond_coeff @bond:NX_NB 400. 1.35 # MKD synonym for NA-NB - bond_coeff @bond:NY_H~ 434. 1.01 # jtr - neutral Arg; MLL - bond_coeff @bond:NZ_NZ 550. 1.13 # wlj azide & diazo - bond_coeff @bond:N~_OH 400. 1.38 # wlj - bond_coeff @bond:N~_ON 500. 1.270 # wlj pyridine N-oxide - bond_coeff @bond:N~_OS 320. 1.45 # wlj - bond_coeff @bond:N~_S~ 250. 1.73 # wlj - bond_coeff @bond:O2_P~ 525. 1.48 # SUG(OL) - bond_coeff @bond:OA_CR 462. 1.357 # " - bond_coeff @bond:OA_NB 462. 1.399 # " - bond_coeff @bond:OH_CO 320. 1.38 # =CO-OS - wd 3/96 - bond_coeff @bond:OH_P~ 230. 1.61 # SUG(OL) - bond_coeff @bond:OS_CR 462. 1.357 # " - bond_coeff @bond:OS_Cl 200. 1.69 # wlj - bond_coeff @bond:OS_NB 462. 1.399 # " - bond_coeff @bond:OS_OH 250. 1.47 # wlj - bond_coeff @bond:OS_OS 250. 1.47 # wlj - bond_coeff @bond:OS_P~ 230. 1.61 # SUG(OL) - bond_coeff @bond:O~_P~ 525. 1.48 # - bond_coeff @bond:SY_C3 222. 1.81 # - bond_coeff @bond:SY_C8 222. 1.76 # - bond_coeff @bond:SY_CA 340. 1.77 # - bond_coeff @bond:SY_CM 340. 1.79 # - bond_coeff @bond:SY_CT 340. 1.77 # - bond_coeff @bond:SY_F~ 450. 1.60 # - bond_coeff @bond:SY_NT 340. 1.77 # nev, copy from SY-CT rcr HIVRT - bond_coeff @bond:SY_N~ 434. 1.67 # - bond_coeff @bond:SY_OH 450. 1.67 # - bond_coeff @bond:SY_OS 450. 1.67 # - bond_coeff @bond:SY_OY 700. 1.44 # - bond_coeff @bond:SZ_CT 340. 1.79 # - bond_coeff @bond:SZ_OY 700. 1.53 # - bond_coeff @bond:Si_Br 151. 2.19 # wlj - bond_coeff @bond:Si_CA 280. 1.87 # wlj from MP2 - bond_coeff @bond:Si_CT 240. 1.87 # wlj fit to expt - bond_coeff @bond:Si_Cl 223. 2.02 # wlj - bond_coeff @bond:Si_F~ 461. 1.57 # wlj - bond_coeff @bond:Si_H~ 197. 1.485 # wlj fit to expt - bond_coeff @bond:Si_I~ 108. 2.44 # wlj - bond_coeff @bond:Si_NT 266. 1.74 # wlj - bond_coeff @bond:Si_OH 374. 1.66 # wlj - bond_coeff @bond:Si_OS 374. 1.66 # wlj - bond_coeff @bond:Si_P~ 108. 2.25 # wlj - bond_coeff @bond:Si_Si 125. 2.33 # wlj fit to expt - bond_coeff @bond:Si_S~ 144. 2.15 # wlj - bond_coeff @bond:S~_S~ 166. 2.038 # CYX(OL) SCHERAGA - bond_coeff @bond:U~_OU 500. 1.80 # J Phys Chem 97, 5685 (1993) - bond_coeff @bond:XB_Br 600. 1.60 # wlj for halogen bonding - bond_coeff @bond:XC_Cl 600. 1.60 # wlj - bond_coeff @bond:XI_I~ 600. 1.80 # wlj Sept 2011 - bond_coeff @bond:Zn_N~ 40. 2.05 # Merz, JACS 113, 8262 (1991) - bond_coeff @bond:Zn_OH 94. 1.80 # " - bond_coeff @bond:tipO_tipH 450.00 0.9572 # TIP3/4/5P/F O-H - bond_coeff @bond:spcO_spcH 450.00 1.000 # SPC-SPC/E O-H - bond_coeff @bond:opcO_opcH 450.00 0.8724 # OPC O-H - } # (end of bond_coeffs) - - write_once("Data Bonds By Type") { - @bond:C£_C2 @atom:*_bC**_a*_d*_i* @atom:*_bC2*_a*_d*_i* - @bond:C£_CB @atom:*_bC**_a*_d*_i* @atom:*_bCB*_a*_d*_i* - @bond:C£_CC @atom:*_bC**_a*_d*_i* @atom:*_bCC*_a*_d*_i* - @bond:C£_CG @atom:*_bC**_a*_d*_i* @atom:*_bCG*_a*_d*_i* - @bond:C£_CT @atom:*_bC**_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:C£_CW @atom:*_bC**_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:C£_HC @atom:*_bC**_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:B~_OS @atom:*_bB~*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:C!_C! @atom:*_bC!*_a*_d*_i* @atom:*_bC!*_a*_d*_i* - @bond:C!_C= @atom:*_bC!*_a*_d*_i* @atom:*_bC=*_a*_d*_i* - @bond:C!_CM @atom:*_bC!*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:C!_CR @atom:*_bC!*_a*_d*_i* @atom:*_bCR*_a*_d*_i* - @bond:C!_CS @atom:*_bC!*_a*_d*_i* @atom:*_bCS*_a*_d*_i* - @bond:C!_CU @atom:*_bC!*_a*_d*_i* @atom:*_bCU*_a*_d*_i* - @bond:C!_CV @atom:*_bC!*_a*_d*_i* @atom:*_bCV*_a*_d*_i* - @bond:C!_CW @atom:*_bC!*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:C!_C~ @atom:*_bC!*_a*_d*_i* @atom:*_bC~*_a*_d*_i* - @bond:C!_NA @atom:*_bC!*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:C!_NC @atom:*_bC!*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:C!_NE @atom:*_bC!*_a*_d*_i* @atom:*_bNE*_a*_d*_i* - @bond:C+_HC @atom:*_bC+*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:C2_C2 @atom:*_bC2*_a*_d*_i* @atom:*_bC2*_a*_d*_i* - @bond:C2_C3 @atom:*_bC2*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:C2_CA @atom:*_bC2*_a*_d*_i* @atom:*_bCA*_a*_d*_i* - @bond:C2_CC @atom:*_bC2*_a*_d*_i* @atom:*_bCC*_a*_d*_i* - @bond:C2_CD @atom:*_bC2*_a*_d*_i* @atom:*_bCD*_a*_d*_i* - @bond:C2_CH @atom:*_bC2*_a*_d*_i* @atom:*_bCH*_a*_d*_i* - @bond:C2_F~ @atom:*_bC2*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:C2_N2 @atom:*_bC2*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:C2_N3 @atom:*_bC2*_a*_d*_i* @atom:*_bN3*_a*_d*_i* - @bond:C2_NT @atom:*_bC2*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:C2_N~ @atom:*_bC2*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:C2_OH @atom:*_bC2*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:C2_OS @atom:*_bC2*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:C2_SH @atom:*_bC2*_a*_d*_i* @atom:*_bSH*_a*_d*_i* - @bond:C2_S~ @atom:*_bC2*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:C3_C3 @atom:*_bC3*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:C3_CH @atom:*_bC3*_a*_d*_i* @atom:*_bCH*_a*_d*_i* - @bond:C3_CM @atom:*_bC3*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:C3_N2 @atom:*_bC3*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:C3_N3 @atom:*_bC3*_a*_d*_i* @atom:*_bN3*_a*_d*_i* - @bond:C3_NT @atom:*_bC3*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:C3_N~ @atom:*_bC3*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:C3_N§ @atom:*_bC3*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:C3_OH @atom:*_bC3*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:C3_OS @atom:*_bC3*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:C3_SH @atom:*_bC3*_a*_d*_i* @atom:*_bSH*_a*_d*_i* - @bond:C3_S~ @atom:*_bC3*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:C7_C2 @atom:*_bC7*_a*_d*_i* @atom:*_bC2*_a*_d*_i* - @bond:C7_C3 @atom:*_bC7*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:C7_C7 @atom:*_bC7*_a*_d*_i* @atom:*_bC7*_a*_d*_i* - @bond:C7_CH @atom:*_bC7*_a*_d*_i* @atom:*_bCH*_a*_d*_i* - @bond:C7_CT @atom:*_bC7*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:C8_C2 @atom:*_bC8*_a*_d*_i* @atom:*_bC2*_a*_d*_i* - @bond:C8_C3 @atom:*_bC8*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:C8_C7 @atom:*_bC8*_a*_d*_i* @atom:*_bC7*_a*_d*_i* - @bond:C8_C8 @atom:*_bC8*_a*_d*_i* @atom:*_bC8*_a*_d*_i* - @bond:C8_CH @atom:*_bC8*_a*_d*_i* @atom:*_bCH*_a*_d*_i* - @bond:C8_CT @atom:*_bC8*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:C9_C7 @atom:*_bC9*_a*_d*_i* @atom:*_bC7*_a*_d*_i* - @bond:C9_C8 @atom:*_bC9*_a*_d*_i* @atom:*_bC8*_a*_d*_i* - @bond:C9_C9 @atom:*_bC9*_a*_d*_i* @atom:*_bC9*_a*_d*_i* - @bond:C=_C= @atom:*_bC=*_a*_d*_i* @atom:*_bC=*_a*_d*_i* - @bond:C=_CT @atom:*_bC=*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:C=_CZ @atom:*_bC=*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:C=_C~ @atom:*_bC=*_a*_d*_i* @atom:*_bC~*_a*_d*_i* - @bond:C=_HA @atom:*_bC=*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:C=_HC @atom:*_bC=*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:C=_N2 @atom:*_bC=*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:C=_N= @atom:*_bC=*_a*_d*_i* @atom:*_bN=*_a*_d*_i* - @bond:C=_NC @atom:*_bC=*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:C=_N~ @atom:*_bC=*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CA_Br @atom:*_bCA*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CA_C! @atom:*_bCA*_a*_d*_i* @atom:*_bC!*_a*_d*_i* - @bond:CA_C= @atom:*_bCA*_a*_d*_i* @atom:*_bC=*_a*_d*_i* - @bond:CA_CA @atom:*_bCA*_a*_d*_i* @atom:*_bCA*_a*_d*_i* - @bond:CA_CB @atom:*_bCA*_a*_d*_i* @atom:*_bCB*_a*_d*_i* - @bond:CA_CC @atom:*_bCA*_a*_d*_i* @atom:*_bCC*_a*_d*_i* - @bond:CA_CD @atom:*_bCA*_a*_d*_i* @atom:*_bCD*_a*_d*_i* - @bond:CA_CJ @atom:*_bCA*_a*_d*_i* @atom:*_bCJ*_a*_d*_i* - @bond:CA_CM @atom:*_bCA*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:CA_CN @atom:*_bCA*_a*_d*_i* @atom:*_bCN*_a*_d*_i* - @bond:CA_CT @atom:*_bCA*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CA_CW @atom:*_bCA*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:CA_CY @atom:*_bCA*_a*_d*_i* @atom:*_bCY*_a*_d*_i* - @bond:CA_CZ @atom:*_bCA*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:CA_Cl @atom:*_bCA*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CA_C| @atom:*_bCA*_a*_d*_i* @atom:*_bC|*_a*_d*_i* - @bond:CA_F~ @atom:*_bCA*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CA_HA @atom:*_bCA*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CA_I~ @atom:*_bCA*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CA_N2 @atom:*_bCA*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:CA_N3 @atom:*_bCA*_a*_d*_i* @atom:*_bN3*_a*_d*_i* - @bond:CA_NA @atom:*_bCA*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CA_NB @atom:*_bCA*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CA_NC @atom:*_bCA*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:CA_NO @atom:*_bCA*_a*_d*_i* @atom:*_bNO*_a*_d*_i* - @bond:CA_NT @atom:*_bCA*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:CA_NY @atom:*_bCA*_a*_d*_i* @atom:*_bNY*_a*_d*_i* - @bond:CA_NZ @atom:*_bCA*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* - @bond:CA_N~ @atom:*_bCA*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CA_OH @atom:*_bCA*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:CA_OS @atom:*_bCA*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CA_P~ @atom:*_bCA*_a*_d*_i* @atom:*_bP~*_a*_d*_i* - @bond:CA_SH @atom:*_bCA*_a*_d*_i* @atom:*_bSH*_a*_d*_i* - @bond:CA_S~ @atom:*_bCA*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:CB_C! @atom:*_bCB*_a*_d*_i* @atom:*_bC!*_a*_d*_i* - @bond:CB_CB @atom:*_bCB*_a*_d*_i* @atom:*_bCB*_a*_d*_i* - @bond:CB_CD @atom:*_bCB*_a*_d*_i* @atom:*_bCD*_a*_d*_i* - @bond:CB_CN @atom:*_bCB*_a*_d*_i* @atom:*_bCN*_a*_d*_i* - @bond:CB_CT @atom:*_bCB*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CB_CV @atom:*_bCB*_a*_d*_i* @atom:*_bCV*_a*_d*_i* - @bond:CB_NA @atom:*_bCB*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CB_NB @atom:*_bCB*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CB_NC @atom:*_bCB*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:CB_N§ @atom:*_bCB*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CB_OS @atom:*_bCB*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CC_CB @atom:*_bCC*_a*_d*_i* @atom:*_bCB*_a*_d*_i* - @bond:CC_CF @atom:*_bCC*_a*_d*_i* @atom:*_bCF*_a*_d*_i* - @bond:CC_CG @atom:*_bCC*_a*_d*_i* @atom:*_bCG*_a*_d*_i* - @bond:CC_CT @atom:*_bCC*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CC_CV @atom:*_bCC*_a*_d*_i* @atom:*_bCV*_a*_d*_i* - @bond:CC_CW @atom:*_bCC*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:CC_NA @atom:*_bCC*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CC_NB @atom:*_bCC*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CD_CC @atom:*_bCD*_a*_d*_i* @atom:*_bCC*_a*_d*_i* - @bond:CD_CD @atom:*_bCD*_a*_d*_i* @atom:*_bCD*_a*_d*_i* - @bond:CD_CN @atom:*_bCD*_a*_d*_i* @atom:*_bCN*_a*_d*_i* - @bond:CE_NB @atom:*_bCE*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CE_N§ @atom:*_bCE*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CF_CF @atom:*_bCF*_a*_d*_i* @atom:*_bCF*_a*_d*_i* - @bond:CF_F~ @atom:*_bCF*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CF_NB @atom:*_bCF*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CG_NA @atom:*_bCG*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CH_CH @atom:*_bCH*_a*_d*_i* @atom:*_bCH*_a*_d*_i* - @bond:CH_NT @atom:*_bCH*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:CH_N~ @atom:*_bCH*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CH_N§ @atom:*_bCH*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CH_OH @atom:*_bCH*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:CH_OS @atom:*_bCH*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CI_NC @atom:*_bCI*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:CJ_CJ @atom:*_bCJ*_a*_d*_i* @atom:*_bCJ*_a*_d*_i* - @bond:CJ_CM @atom:*_bCJ*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:CJ_N§ @atom:*_bCJ*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CK_H5 @atom:*_bCK*_a*_d*_i* @atom:*_bH5*_a*_d*_i* - @bond:CK_HA @atom:*_bCK*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CK_NA @atom:*_bCK*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CK_NB @atom:*_bCK*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CK_N§ @atom:*_bCK*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CM_Br @atom:*_bCM*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CM_C= @atom:*_bCM*_a*_d*_i* @atom:*_bC=*_a*_d*_i* - @bond:CM_CM @atom:*_bCM*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:CM_CT @atom:*_bCM*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CM_CY @atom:*_bCM*_a*_d*_i* @atom:*_bCY*_a*_d*_i* - @bond:CM_CZ @atom:*_bCM*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:CM_Cl @atom:*_bCM*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CM_F~ @atom:*_bCM*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CM_H4 @atom:*_bCM*_a*_d*_i* @atom:*_bH4*_a*_d*_i* - @bond:CM_HA @atom:*_bCM*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CM_HC @atom:*_bCM*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:CM_I~ @atom:*_bCM*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CM_NA @atom:*_bCM*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CM_NC @atom:*_bCM*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:CM_N~ @atom:*_bCM*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CM_N§ @atom:*_bCM*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CM_OH @atom:*_bCM*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:CM_OS @atom:*_bCM*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CM_S~ @atom:*_bCM*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:CN_NA @atom:*_bCN*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CO_C2 @atom:*_bCO*_a*_d*_i* @atom:*_bC2*_a*_d*_i* - @bond:CO_C3 @atom:*_bCO*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:CO_N§ @atom:*_bCO*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CO_OS @atom:*_bCO*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CP_C! @atom:*_bCP*_a*_d*_i* @atom:*_bC!*_a*_d*_i* - @bond:CP_CS @atom:*_bCP*_a*_d*_i* @atom:*_bCS*_a*_d*_i* - @bond:CP_CT @atom:*_bCP*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CP_HA @atom:*_bCP*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CP_NA @atom:*_bCP*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CP_NB @atom:*_bCP*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CP_NT @atom:*_bCP*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:CP_OH @atom:*_bCP*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:CP_OS @atom:*_bCP*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CP_SA__1 @atom:*_bCP*_a*_d*_i* @atom:*_bSA*_a*_d*_i* - @bond:CP_SA__2 @atom:*_bCP*_a*_d*_i* @atom:*_bSA*_a*_d*_i* - @bond:CP_SH @atom:*_bCP*_a*_d*_i* @atom:*_bSH*_a*_d*_i* - @bond:CP_S~ @atom:*_bCP*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:CQ_H5 @atom:*_bCQ*_a*_d*_i* @atom:*_bH5*_a*_d*_i* - @bond:CQ_HA @atom:*_bCQ*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CQ_N2 @atom:*_bCQ*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:CQ_NC @atom:*_bCQ*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:CQ_N~ @atom:*_bCQ*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CR_Br @atom:*_bCR*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CR_CS @atom:*_bCR*_a*_d*_i* @atom:*_bCS*_a*_d*_i* - @bond:CR_Cl @atom:*_bCR*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CR_F~ @atom:*_bCR*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CR_H5 @atom:*_bCR*_a*_d*_i* @atom:*_bH5*_a*_d*_i* - @bond:CR_HA @atom:*_bCR*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CR_I~ @atom:*_bCR*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CR_N2 @atom:*_bCR*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:CR_NA @atom:*_bCR*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CR_NB @atom:*_bCR*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CR_NC @atom:*_bCR*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:CR_NS @atom:*_bCR*_a*_d*_i* @atom:*_bNS*_a*_d*_i* - @bond:CR_NX @atom:*_bCR*_a*_d*_i* @atom:*_bNX*_a*_d*_i* - @bond:CR_SA @atom:*_bCR*_a*_d*_i* @atom:*_bSA*_a*_d*_i* - @bond:CR_S~ @atom:*_bCR*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:CS_Br @atom:*_bCS*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CS_CB @atom:*_bCS*_a*_d*_i* @atom:*_bCB*_a*_d*_i* - @bond:CS_CS @atom:*_bCS*_a*_d*_i* @atom:*_bCS*_a*_d*_i* - @bond:CS_CT @atom:*_bCS*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CS_CW @atom:*_bCS*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:CS_Cl @atom:*_bCS*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CS_F~ @atom:*_bCS*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CS_HA @atom:*_bCS*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CS_I~ @atom:*_bCS*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CS_NZ @atom:*_bCS*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* - @bond:CT_Br @atom:*_bCT*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CT_C+ @atom:*_bCT*_a*_d*_i* @atom:*_bC+*_a*_d*_i* - @bond:CT_C2 @atom:*_bCT*_a*_d*_i* @atom:*_bC2*_a*_d*_i* - @bond:CT_C3 @atom:*_bCT*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:CT_CO @atom:*_bCT*_a*_d*_i* @atom:*_bCO*_a*_d*_i* - @bond:CT_CT @atom:*_bCT*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CT_CU @atom:*_bCT*_a*_d*_i* @atom:*_bCU*_a*_d*_i* - @bond:CT_CZ @atom:*_bCT*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:CT_Cl @atom:*_bCT*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CT_F~ @atom:*_bCT*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CT_HC @atom:*_bCT*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:CT_I~ @atom:*_bCT*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CT_N2 @atom:*_bCT*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:CT_N3 @atom:*_bCT*_a*_d*_i* @atom:*_bN3*_a*_d*_i* - @bond:CT_NA @atom:*_bCT*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CT_NC @atom:*_bCT*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:CT_NE @atom:*_bCT*_a*_d*_i* @atom:*_bNE*_a*_d*_i* - @bond:CT_NM @atom:*_bCT*_a*_d*_i* @atom:*_bNM*_a*_d*_i* - @bond:CT_NO @atom:*_bCT*_a*_d*_i* @atom:*_bNO*_a*_d*_i* - @bond:CT_NT @atom:*_bCT*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:CT_NY @atom:*_bCT*_a*_d*_i* @atom:*_bNY*_a*_d*_i* - @bond:CT_NZ @atom:*_bCT*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* - @bond:CT_N^ @atom:*_bCT*_a*_d*_i* @atom:*_bN^*_a*_d*_i* - @bond:CT_N~ @atom:*_bCT*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CT_N§ @atom:*_bCT*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CT_OH @atom:*_bCT*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:CT_OS @atom:*_bCT*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CT_P+ @atom:*_bCT*_a*_d*_i* @atom:*_bP+*_a*_d*_i* - @bond:CT_P~ @atom:*_bCT*_a*_d*_i* @atom:*_bP~*_a*_d*_i* - @bond:CT_SH @atom:*_bCT*_a*_d*_i* @atom:*_bSH*_a*_d*_i* - @bond:CT_S~ @atom:*_bCT*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:CU_Br @atom:*_bCU*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CU_CA @atom:*_bCU*_a*_d*_i* @atom:*_bCA*_a*_d*_i* - @bond:CU_CS @atom:*_bCU*_a*_d*_i* @atom:*_bCS*_a*_d*_i* - @bond:CU_CW @atom:*_bCU*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:CU_CZ @atom:*_bCU*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:CU_Cl @atom:*_bCU*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CU_F~ @atom:*_bCU*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CU_HA @atom:*_bCU*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CU_I~ @atom:*_bCU*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CU_NB @atom:*_bCU*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CU_N~ @atom:*_bCU*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CV_Br @atom:*_bCV*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CV_CT @atom:*_bCV*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CV_CW @atom:*_bCV*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:CV_Cl @atom:*_bCV*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CV_F~ @atom:*_bCV*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CV_H4 @atom:*_bCV*_a*_d*_i* @atom:*_bH4*_a*_d*_i* - @bond:CV_HA @atom:*_bCV*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CV_I~ @atom:*_bCV*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CV_NB @atom:*_bCV*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CW_Br @atom:*_bCW*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CW_C=__1 @atom:*_bCW*_a*_d*_i* @atom:*_bC=*_a*_d*_i* - @bond:CW_C=__2 @atom:*_bCW*_a*_d*_i* @atom:*_bC=*_a*_d*_i* - @bond:CW_CM @atom:*_bCW*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:CW_CT @atom:*_bCW*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CW_CW @atom:*_bCW*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:CW_CY @atom:*_bCW*_a*_d*_i* @atom:*_bCY*_a*_d*_i* - @bond:CW_Cl @atom:*_bCW*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CW_F~ @atom:*_bCW*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CW_H4 @atom:*_bCW*_a*_d*_i* @atom:*_bH4*_a*_d*_i* - @bond:CW_HA @atom:*_bCW*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CW_I~ @atom:*_bCW*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CW_NA @atom:*_bCW*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CW_NB @atom:*_bCW*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CW_NT @atom:*_bCW*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:CW_N~ @atom:*_bCW*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CW_OA @atom:*_bCW*_a*_d*_i* @atom:*_bOA*_a*_d*_i* - @bond:CW_OS @atom:*_bCW*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CW_SA @atom:*_bCW*_a*_d*_i* @atom:*_bSA*_a*_d*_i* - @bond:CW_S~ @atom:*_bCW*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:CX_CT @atom:*_bCX*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CX_CX @atom:*_bCX*_a*_d*_i* @atom:*_bCX*_a*_d*_i* - @bond:CX_HA @atom:*_bCX*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CX_NA @atom:*_bCX*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CY_CP @atom:*_bCY*_a*_d*_i* @atom:*_bCP*_a*_d*_i* - @bond:CY_CT @atom:*_bCY*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CY_CY @atom:*_bCY*_a*_d*_i* @atom:*_bCY*_a*_d*_i* - @bond:CY_CZ @atom:*_bCY*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:CY_HC @atom:*_bCY*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:CY_NT @atom:*_bCY*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:CY_N^ @atom:*_bCY*_a*_d*_i* @atom:*_bN^*_a*_d*_i* - @bond:CY_N~ @atom:*_bCY*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CY_O^ @atom:*_bCY*_a*_d*_i* @atom:*_bO^*_a*_d*_i* - @bond:CY_S~ @atom:*_bCY*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:CZ_Br @atom:*_bCZ*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CZ_CZ @atom:*_bCZ*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:CZ_Cl @atom:*_bCZ*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CZ_F~ @atom:*_bCZ*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CZ_NZ @atom:*_bCZ*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* - @bond:CZ_S~ @atom:*_bCZ*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:C^_CY @atom:*_bC^*_a*_d*_i* @atom:*_bCY*_a*_d*_i* - @bond:C^_N^ @atom:*_bC^*_a*_d*_i* @atom:*_bN^*_a*_d*_i* - @bond:C^_O~ @atom:*_bC^*_a*_d*_i* @atom:*_bO~*_a*_d*_i* - @bond:C|_C! @atom:*_bC|*_a*_d*_i* @atom:*_bC!*_a*_d*_i* - @bond:C|_C= @atom:*_bC|*_a*_d*_i* @atom:*_bC=*_a*_d*_i* - @bond:C|_CT @atom:*_bC|*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:C|_CZ @atom:*_bC|*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:C|_C| @atom:*_bC|*_a*_d*_i* @atom:*_bC|*_a*_d*_i* - @bond:C|_HA @atom:*_bC|*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:C|_HC @atom:*_bC|*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:C|_NC @atom:*_bC|*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:C~_Br @atom:*_bC~*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:C~_C2 @atom:*_bC~*_a*_d*_i* @atom:*_bC2*_a*_d*_i* - @bond:C~_C3 @atom:*_bC~*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:C~_CA @atom:*_bC~*_a*_d*_i* @atom:*_bCA*_a*_d*_i* - @bond:C~_CB @atom:*_bC~*_a*_d*_i* @atom:*_bCB*_a*_d*_i* - @bond:C~_CD @atom:*_bC~*_a*_d*_i* @atom:*_bCD*_a*_d*_i* - @bond:C~_CH @atom:*_bC~*_a*_d*_i* @atom:*_bCH*_a*_d*_i* - @bond:C~_CJ @atom:*_bC~*_a*_d*_i* @atom:*_bCJ*_a*_d*_i* - @bond:C~_CM @atom:*_bC~*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:C~_CT @atom:*_bC~*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:C~_CV @atom:*_bC~*_a*_d*_i* @atom:*_bCV*_a*_d*_i* - @bond:C~_CW @atom:*_bC~*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:C~_CZ @atom:*_bC~*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:C~_Cl @atom:*_bC~*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:C~_C~ @atom:*_bC~*_a*_d*_i* @atom:*_bC~*_a*_d*_i* - @bond:C~_F~ @atom:*_bC~*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:C~_N= @atom:*_bC~*_a*_d*_i* @atom:*_bN=*_a*_d*_i* - @bond:C~_NA @atom:*_bC~*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:C~_NC @atom:*_bC~*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:C~_NM @atom:*_bC~*_a*_d*_i* @atom:*_bNM*_a*_d*_i* - @bond:C~_NT @atom:*_bC~*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:C~_NZ @atom:*_bC~*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* - @bond:C~_N~ @atom:*_bC~*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:C~_N§ @atom:*_bC~*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:C~_O2 @atom:*_bC~*_a*_d*_i* @atom:*_bO2*_a*_d*_i* - @bond:C~_OH @atom:*_bC~*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:C~_OS @atom:*_bC~*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:C~_O~ @atom:*_bC~*_a*_d*_i* @atom:*_bO~*_a*_d*_i* - @bond:C~_S= @atom:*_bC~*_a*_d*_i* @atom:*_bS=*_a*_d*_i* - @bond:C°_CM @atom:*_bC°*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:C°_O~ @atom:*_bC°*_a*_d*_i* @atom:*_bO~*_a*_d*_i* - @bond:D3_D3 @atom:*_bD3*_a*_d*_i* @atom:*_bD3*_a*_d*_i* - @bond:DM_Br @atom:*_bDM*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:DM_CA @atom:*_bDM*_a*_d*_i* @atom:*_bCA*_a*_d*_i* - @bond:DM_CM @atom:*_bDM*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:DM_CT @atom:*_bDM*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:DM_CZ @atom:*_bDM*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:DM_Cl @atom:*_bDM*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:DM_D3 @atom:*_bDM*_a*_d*_i* @atom:*_bD3*_a*_d*_i* - @bond:DM_DM @atom:*_bDM*_a*_d*_i* @atom:*_bDM*_a*_d*_i* - @bond:DM_F~ @atom:*_bDM*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:DM_HA @atom:*_bDM*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:DM_HC @atom:*_bDM*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:DM_HO @atom:*_bDM*_a*_d*_i* @atom:*_bHO*_a*_d*_i* - @bond:DM_HS @atom:*_bDM*_a*_d*_i* @atom:*_bHS*_a*_d*_i* - @bond:DM_H~ @atom:*_bDM*_a*_d*_i* @atom:*_bH~*_a*_d*_i* - @bond:DM_I~ @atom:*_bDM*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:DM_N3 @atom:*_bDM*_a*_d*_i* @atom:*_bN3*_a*_d*_i* - @bond:DM_NB @atom:*_bDM*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:DM_NC @atom:*_bDM*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:DM_NT @atom:*_bDM*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:DM_N~ @atom:*_bDM*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:DM_OH @atom:*_bDM*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:DM_ON @atom:*_bDM*_a*_d*_i* @atom:*_bON*_a*_d*_i* - @bond:DM_OS @atom:*_bDM*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:DM_OY @atom:*_bDM*_a*_d*_i* @atom:*_bOY*_a*_d*_i* - @bond:DM_O~ @atom:*_bDM*_a*_d*_i* @atom:*_bO~*_a*_d*_i* - @bond:DM_SZ @atom:*_bDM*_a*_d*_i* @atom:*_bSZ*_a*_d*_i* - @bond:DM_S~ @atom:*_bDM*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:H2_N2 @atom:*_bH2*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:H2_N~ @atom:*_bH2*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:H3_N2 @atom:*_bH3*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:H3_N3 @atom:*_bH3*_a*_d*_i* @atom:*_bN3*_a*_d*_i* - @bond:HC_CO @atom:*_bHC*_a*_d*_i* @atom:*_bCO*_a*_d*_i* - @bond:HC_CZ @atom:*_bHC*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:HC_C~ @atom:*_bHC*_a*_d*_i* @atom:*_bC~*_a*_d*_i* - @bond:HC_HC @atom:*_bHC*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:HO_OH @atom:*_bHO*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:HO_OS @atom:*_bHO*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:HS_SH @atom:*_bHS*_a*_d*_i* @atom:*_bSH*_a*_d*_i* - @bond:H~_N2 @atom:*_bH~*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:H~_N3 @atom:*_bH~*_a*_d*_i* @atom:*_bN3*_a*_d*_i* - @bond:H~_NA @atom:*_bH~*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:H~_NT @atom:*_bH~*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:H~_N~ @atom:*_bH~*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:H~_N§ @atom:*_bH~*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:NA_NB @atom:*_bNA*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:NB_NB @atom:*_bNB*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:NB_SA @atom:*_bNB*_a*_d*_i* @atom:*_bSA*_a*_d*_i* - @bond:NB_S~ @atom:*_bNB*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:NC_H~ @atom:*_bNC*_a*_d*_i* @atom:*_bH~*_a*_d*_i* - @bond:NC_NC @atom:*_bNC*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:NC_NZ @atom:*_bNC*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* - @bond:NC_ON @atom:*_bNC*_a*_d*_i* @atom:*_bON*_a*_d*_i* - @bond:NE_C~ @atom:*_bNE*_a*_d*_i* @atom:*_bC~*_a*_d*_i* - @bond:NE_H~ @atom:*_bNE*_a*_d*_i* @atom:*_bH~*_a*_d*_i* - @bond:NO_ON @atom:*_bNO*_a*_d*_i* @atom:*_bON*_a*_d*_i* - @bond:NS_CT @atom:*_bNS*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:NS_CW @atom:*_bNS*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:NT_NT @atom:*_bNT*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:NT_OH @atom:*_bNT*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:NT_OS @atom:*_bNT*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:NX_C! @atom:*_bNX*_a*_d*_i* @atom:*_bC!*_a*_d*_i* - @bond:NX_CW @atom:*_bNX*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:NX_NB @atom:*_bNX*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:NY_H~ @atom:*_bNY*_a*_d*_i* @atom:*_bH~*_a*_d*_i* - @bond:NZ_NZ @atom:*_bNZ*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* - @bond:N~_OH @atom:*_bN~*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:N~_ON @atom:*_bN~*_a*_d*_i* @atom:*_bON*_a*_d*_i* - @bond:N~_OS @atom:*_bN~*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:N~_S~ @atom:*_bN~*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:O2_P~ @atom:*_bO2*_a*_d*_i* @atom:*_bP~*_a*_d*_i* - @bond:OA_CR @atom:*_bOA*_a*_d*_i* @atom:*_bCR*_a*_d*_i* - @bond:OA_NB @atom:*_bOA*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:OH_CO @atom:*_bOH*_a*_d*_i* @atom:*_bCO*_a*_d*_i* - @bond:OH_P~ @atom:*_bOH*_a*_d*_i* @atom:*_bP~*_a*_d*_i* - @bond:OS_CR @atom:*_bOS*_a*_d*_i* @atom:*_bCR*_a*_d*_i* - @bond:OS_Cl @atom:*_bOS*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:OS_NB @atom:*_bOS*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:OS_OH @atom:*_bOS*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:OS_OS @atom:*_bOS*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:OS_P~ @atom:*_bOS*_a*_d*_i* @atom:*_bP~*_a*_d*_i* - @bond:O~_P~ @atom:*_bO~*_a*_d*_i* @atom:*_bP~*_a*_d*_i* - @bond:SY_C3 @atom:*_bSY*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:SY_C8 @atom:*_bSY*_a*_d*_i* @atom:*_bC8*_a*_d*_i* - @bond:SY_CA @atom:*_bSY*_a*_d*_i* @atom:*_bCA*_a*_d*_i* - @bond:SY_CM @atom:*_bSY*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:SY_CT @atom:*_bSY*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:SY_F~ @atom:*_bSY*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:SY_NT @atom:*_bSY*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:SY_N~ @atom:*_bSY*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:SY_OH @atom:*_bSY*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:SY_OS @atom:*_bSY*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:SY_OY @atom:*_bSY*_a*_d*_i* @atom:*_bOY*_a*_d*_i* - @bond:SZ_CT @atom:*_bSZ*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:SZ_OY @atom:*_bSZ*_a*_d*_i* @atom:*_bOY*_a*_d*_i* - @bond:Si_Br @atom:*_bSi*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:Si_CA @atom:*_bSi*_a*_d*_i* @atom:*_bCA*_a*_d*_i* - @bond:Si_CT @atom:*_bSi*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:Si_Cl @atom:*_bSi*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:Si_F~ @atom:*_bSi*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:Si_H~ @atom:*_bSi*_a*_d*_i* @atom:*_bH~*_a*_d*_i* - @bond:Si_I~ @atom:*_bSi*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:Si_NT @atom:*_bSi*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:Si_OH @atom:*_bSi*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:Si_OS @atom:*_bSi*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:Si_P~ @atom:*_bSi*_a*_d*_i* @atom:*_bP~*_a*_d*_i* - @bond:Si_Si @atom:*_bSi*_a*_d*_i* @atom:*_bSi*_a*_d*_i* - @bond:Si_S~ @atom:*_bSi*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:S~_S~ @atom:*_bS~*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:U~_OU @atom:*_bU~*_a*_d*_i* @atom:*_bOU*_a*_d*_i* - @bond:XB_Br @atom:*_bXB*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:XC_Cl @atom:*_bXC*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:XI_I~ @atom:*_bXI*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:Zn_N~ @atom:*_bZn*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:Zn_OH @atom:*_bZn*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:tipO_tipH @atom:*_btipO*_a*_d*_i* @atom:*_btipH*_a*_d*_i* - @bond:spcO_spcH @atom:*_bspcO*_a*_d*_i* @atom:*_bspcH*_a*_d*_i* - @bond:opcO_opcH @atom:*_bopcO*_a*_d*_i* @atom:*_bopcH*_a*_d*_i* - } # (end of bonds by type) - - - # ------- Angle Interactions: ------- - # https://docs.lammps.org/angle_harmonic.html - # Syntax: - # angle_coeff AngleTypeName parameters... - - - write_once("In Settings") { - angle_coeff @angle:C£_C2_CH 63.0 115.6 # TRP(OL) - angle_coeff @angle:C£_CB_CA 85. 134.9 # TRP(OL) - angle_coeff @angle:C£_CB_CC 85. 108.8 # TRP(OL) - angle_coeff @angle:C£_CB_CD 85. 134.9 # TRP(OL) - angle_coeff @angle:C£_CB_CN 85. 108.8 # TRP(OL) - angle_coeff @angle:C£_CC_NA 70. 108.7 # TRP(OL) - angle_coeff @angle:C£_CG_NA 70. 108.7 # TRP(OL) - angle_coeff @angle:C£_CT_CT 63.0 115.6 # TRP(OL) - angle_coeff @angle:C£_CT_HC 35. 109.5 # - angle_coeff @angle:C2_C£_CB 70. 128.6 # TRP(OL) - angle_coeff @angle:C2_C£_CC 70. 125. # TRP(OL) - angle_coeff @angle:C2_C£_CG 70. 125. # TRP(OL) - angle_coeff @angle:C2_C£_CW 70. 125. # TRP(OL) - angle_coeff @angle:CB_C£_CG 85. 106.4 # TRP(OL) - angle_coeff @angle:CB_C£_CT 70. 128.6 # TRP(OL) - angle_coeff @angle:CB_C£_CW 85. 106.4 # TRP(OL) - angle_coeff @angle:CT_C£_CW 70. 125. # TRP(OL) - angle_coeff @angle:HC_C£_CB 35. 126.8 # - angle_coeff @angle:HC_C£_CW 35. 126.8 # - angle_coeff @angle:Br_CM_HC 60. 114.0 # wlj - angle_coeff @angle:Br_CT_Br 78. 111.7 # wlj - angle_coeff @angle:Br_Si_CT 35. 110.5 # wlj - angle_coeff @angle:B~_OS_CT 92.6 108.6 # wlj - temp borate B3LYP - angle_coeff @angle:C!_C!_NA 63. 116.6 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C!_C!_NC 70. 120.0 # wlj 11/28/17 - angle_coeff @angle:C!_C=_C= 70. 118.1 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C!_C=_HA 35. 120.0 # wlj - angle_coeff @angle:C!_CA_C! 63. 120. # wlj - angle_coeff @angle:C!_CA_HA 35. 120. # wlj - angle_coeff @angle:C!_CA_NC 70. 124.0 # wlj " " " " - angle_coeff @angle:C!_CA_OH 70. 120. # MKD synonym for CA-CA-OH - angle_coeff @angle:C!_CB_CB 85. 117.3 # ADE - angle_coeff @angle:C!_CR_NA 70. 123.1 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C!_CR_NB 70. 125.2 # MKD MP2(full)/6-311G(d,p) changed from 130.0 - angle_coeff @angle:C!_CR_OS 70. 122.0 # wlj 12/06 - angle_coeff @angle:C!_CV_NB 35. 121.7 # wlj 6/13 - angle_coeff @angle:C!_CW_NA 70. 121.6 # wlj - angle_coeff @angle:C!_CW_NS 70. 121.6 # MKD synonym for C!-CW-NA - angle_coeff @angle:C!_CW_OS 70. 117.3 # MKD MP2(full)/6-311G(d,p) changed from 121.6 - angle_coeff @angle:C!_NA_CW 63. 125.2 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C!_NA_H~ 35. 118.0 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C!_NA_NB 63. 119.9 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C!_NC_DM 5.0 120.0 # wlj 8/07 - angle_coeff @angle:C!_NC_NC 70. 117.0 # MKD synonym for CA-NC-NC - angle_coeff @angle:C!_NE_C~ 63. 124.0 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:C!_NX_NB 63. 119.9 # MKD synonym for C!-NA-NB - angle_coeff @angle:C!_N~_S~ 70. 117. # wlj - angle_coeff @angle:C2_C2_C2 63.0 112.4 # PRO,LYS - angle_coeff @angle:C2_C2_C3 63.0 112.4 # alkanes - angle_coeff @angle:C2_C2_CA 63.0 112.4 # from C2-C2-C3 alkanes for SKF8 - angle_coeff @angle:C2_C2_CH 63.0 112.4 # MET - angle_coeff @angle:C2_C2_CO 63.0 112.4 # " - angle_coeff @angle:C2_C2_F~ 50. 109.5 # - angle_coeff @angle:C2_C2_N2 80.0 111.2 # ARG JCP 76, 1439 - angle_coeff @angle:C2_C2_N3 80.0 111.2 # LYS(OL) JCP 76, 1439 - angle_coeff @angle:C2_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:C2_C2_N~ 80.0 111.2 # PRO JCP 76, 1439 - angle_coeff @angle:C2_C2_OH 80.0 109.5 # alcohols - angle_coeff @angle:C2_C2_OS 80.0 109.5 # THF fit - angle_coeff @angle:C2_C2_S~ 50. 114.7 # MET SCHERAGA JPC 79,1428 - angle_coeff @angle:C2_C7_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C2_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C2_C8_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C2_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C2_C8_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C2_CA_CA 70. 120. # PHE(OL) - angle_coeff @angle:C2_CA_CB 70. 128.6 # TRP(OL) - angle_coeff @angle:C2_CA_CD 70. 120. # PHE(OL) - angle_coeff @angle:C2_CC_CF 70. 131.9 # HIS(OL) - angle_coeff @angle:C2_CC_CG 70. 129.05 # HIS(OL) - angle_coeff @angle:C2_CC_CV 70. 131.9 # HIS(OL) - angle_coeff @angle:C2_CC_CW 70. 129.05 # HIS(OL) - angle_coeff @angle:C2_CC_NA 70. 122.2 # HIS(OL) - angle_coeff @angle:C2_CC_NB 70. 121.05 # HIS(OL) - angle_coeff @angle:C2_CD_CD 70. 120. # PHE(OL) - angle_coeff @angle:C2_CH_C2 63.0 112.4 # alkanes - angle_coeff @angle:C2_CH_C3 63.0 112.4 # alkanes - angle_coeff @angle:C2_CH_CA 63.0 112.4 # from C2-CH-C3 alkanes for SKF8 - angle_coeff @angle:C2_CH_CH 63.0 111.5 # SUG,ILE - angle_coeff @angle:C2_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:C2_CH_N~ 80.0 109.7 # ALA JACS 94, 2657 - angle_coeff @angle:C2_CH_N§ 80.0 109.5 # SUG - angle_coeff @angle:C2_CH_OH 80.0 109.5 # alcohols - angle_coeff @angle:C2_CH_OS 80.0 109.5 # SUG - angle_coeff @angle:C2_CO_OS 80.0 109.5 # " - angle_coeff @angle:C2_CS_CC 70. 125. # - angle_coeff @angle:C2_CS_CG 70. 125. # - angle_coeff @angle:C2_CS_CW 70. 125. # - angle_coeff @angle:C2_CT_C2 40. 109.5 # - angle_coeff @angle:C2_CT_C3 40. 109.5 # - angle_coeff @angle:C2_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:C2_C~_N~ 70. 116.6 # GLY GELIN - angle_coeff @angle:C2_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 - angle_coeff @angle:C2_C~_O~ 80. 120.4 # ASN(OL) GELIN - angle_coeff @angle:C2_N2_CA 50. 123.2 # ARG(OL) - angle_coeff @angle:C2_N2_H2 35. 118.4 # ARG(OL) - angle_coeff @angle:C2_N2_H3 35. 118.4 # ARG(OL) - angle_coeff @angle:C2_N3_H3 35. 109.5 # LYS - angle_coeff @angle:C2_NT_C2 51.8 107.2 # " - angle_coeff @angle:C2_NT_C3 51.8 107.2 # " - angle_coeff @angle:C2_NT_H~ 43.2 108.1 # wlj MM3 based - angle_coeff @angle:C2_N~_C3 50. 121.9 # - angle_coeff @angle:C2_N~_CH 50. 118. # PRO(OL) DETAR JACS 99,1232 - angle_coeff @angle:C2_N~_H~ 38. 118.4 # AA(OL) - angle_coeff @angle:C2_OH_HO 55.0 108.5 # SUG,SER(OL,mod) - angle_coeff @angle:C2_OS_C2 100.0 111.8 # DME based - angle_coeff @angle:C2_OS_C3 100.0 111.8 # DME based - angle_coeff @angle:C2_OS_CO 100.0 113.0 # " - angle_coeff @angle:C2_OS_HO 55.0 108.5 # SUG - angle_coeff @angle:C2_OS_P~ 100.0 120.5 # SUG(OL) - angle_coeff @angle:C2_SH_HS 44. 96.0 # CYS(OL) - angle_coeff @angle:C2_SH_LP 150. 96.7 # - angle_coeff @angle:C2_S~_C3 62. 98.9 # MET(OL) - angle_coeff @angle:C2_S~_LP 150. 96.7 # - angle_coeff @angle:C2_S~_S~ 68. 103.7 # CYX(OL) SCHERAGA JPC 79,1428 - angle_coeff @angle:C3_C2_C3 63.0 112.4 # alkanes - angle_coeff @angle:C3_C2_CH 63.0 112.4 # ILE - angle_coeff @angle:C3_C2_CO 63.0 112.4 # " - angle_coeff @angle:C3_C2_CT 63.0 112.4 # from C3-C2-CH ILE, alkanes for SKF8 - angle_coeff @angle:C3_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:C3_C2_OH 80.0 109.5 # alcohols - angle_coeff @angle:C3_C2_OS 80.0 109.5 # MEE - angle_coeff @angle:C3_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C3_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C3_CH_C3 63.0 111.5 # VAL - angle_coeff @angle:C3_CH_CH 63.0 111.5 # ILE - angle_coeff @angle:C3_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:C3_CH_N~ 80. 109.5 # ** - angle_coeff @angle:C3_CH_OH 80.0 109.5 # THR - angle_coeff @angle:C3_CH_OS 80.0 109.5 # wlj - guess - angle_coeff @angle:C3_CM_CJ 85. 119.7 # THY - angle_coeff @angle:C3_CO_C3 40.0 109.5 # " - angle_coeff @angle:C3_CO_OS 80.0 109.5 # " - angle_coeff @angle:C3_CT_C3 40. 109.5 # - angle_coeff @angle:C3_CT_C~ 63. 109.5 # from CA-CT-CT - angle_coeff @angle:C3_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:C3_C~_N~ 70. 116.6 # ACET(OL) BENEDETTI - angle_coeff @angle:C3_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 - angle_coeff @angle:C3_C~_O~ 80. 120.4 # ACET(OL) - angle_coeff @angle:C3_N2_CA 50. 123.2 # ARG(OL) - angle_coeff @angle:C3_N2_H2 35. 118.4 # ARG(OL) - angle_coeff @angle:C3_N3_H3 35. 109.5 # - angle_coeff @angle:C3_NT_C3 51.8 107.2 # " - angle_coeff @angle:C3_NT_H~ 43.2 108.1 # wlj MM3 based - angle_coeff @angle:C3_N~_H~ 38. 118.4 # - angle_coeff @angle:C3_N§_CB 70. 125.8 # 9 methylated guan,aden - angle_coeff @angle:C3_N§_CE 70. 128.8 # Methylated purines - angle_coeff @angle:C3_N§_CK 70. 128.8 # - angle_coeff @angle:C3_OH_HO 55.0 108.5 # SUG,SER(OL,mod) - angle_coeff @angle:C3_OS_CO 100.0 113.0 # " - angle_coeff @angle:C3_OS_P~ 100.0 120.5 # DMPhos based - angle_coeff @angle:C3_SH_HS 44. 96.0 # CYS(OL) - angle_coeff @angle:C3_SH_LP 150. 96.7 # - angle_coeff @angle:C3_S~_LP 150. 96.7 # - angle_coeff @angle:C3_S~_S~ 68. 103.7 # CYX(OL) SCHERAGA JPC 79,1428 - angle_coeff @angle:C7_C7_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C7_C7_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C7_C7_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C7_C7_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C7_C7_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C7_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C7_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C7_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C7_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C7_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C7_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C8_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C8_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C8_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C8_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C8_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C8_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_SY_C3 62. 98.9 # - angle_coeff @angle:C9_C7_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C7_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C7_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C7_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C7_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C7_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C8_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C8_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C8_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C8_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C8_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C8_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C8_SY 70. 118. # - angle_coeff @angle:C=_C!_C! 63. 123.9 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C=_C!_CR 63. 126.0 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C=_C!_CS 63. 124.2 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C=_C!_CW 63. 124.7 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C=_C!_NA 70. 119.6 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C=_C!_NX 63. 123.8 # MKD MP2(full)/6-311G(d,p) - new - external NA connected to pyridone - angle_coeff @angle:C=_C=_CT 70. 124.0 # wlj - angle_coeff @angle:C=_C=_HA 35. 120.0 # wlj - angle_coeff @angle:C=_C=_HC 35. 120.0 # wlj - angle_coeff @angle:C=_CA_NC 70. 121.5 # - angle_coeff @angle:C=_CM_CM 85. 117.0 # - angle_coeff @angle:C=_CM_C~ 85. 121.7 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C=_CM_HA 35. 120.0 # wlj - angle_coeff @angle:C=_CM_HC 35. 120.0 # wlj - angle_coeff @angle:C=_CM_OH 70. 123. # wlj - angle_coeff @angle:C=_CM_OS 70. 123. # wlj - angle_coeff @angle:C=_CT_HC 35. 109.5 # wlj - angle_coeff @angle:C=_CZ_CZ 160. 180. # wlj - angle_coeff @angle:C=_CZ_NZ 150. 180. # wlj - angle_coeff @angle:C=_C|_CT 70. 124.0 # wlj - angle_coeff @angle:C=_C|_HC 35. 120.0 # wlj - angle_coeff @angle:C=_C~_CT 70. 116. # wlj - angle_coeff @angle:C=_C~_HC 80. 116. # wlj - angle_coeff @angle:C=_C~_O~ 80. 124. # wlj - angle_coeff @angle:C=_N~_H~ 35. 119.8 # wlj - angle_coeff @angle:CA_Br_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CA_Br_XB 200. 180.0 # wlj 9/11 halogen bonding - angle_coeff @angle:CA_C!_C! 63. 120. # wlj - angle_coeff @angle:CA_C!_CA 63. 120. # wlj - angle_coeff @angle:CA_C!_CB 63. 120. # wlj - angle_coeff @angle:CA_C!_CR 63. 120. # wlj - angle_coeff @angle:CA_C!_CS 63. 120. # wlj - angle_coeff @angle:CA_C!_CU 63. 120. # wlj - angle_coeff @angle:CA_C!_CV 63. 120. # wlj - angle_coeff @angle:CA_C!_CW 63. 120. # wlj - angle_coeff @angle:CA_C!_NC 70. 124.0 # wlj " " " " - angle_coeff @angle:CA_C!_NE 63. 120.0 # MKD - angle_coeff @angle:CA_C2_CH 63. 114. # PHE(OL) SCH JPC 79,2379 - angle_coeff @angle:CA_C=_CM 85. 117.0 # - angle_coeff @angle:CA_C=_HC 35. 123.3 # - angle_coeff @angle:CA_CA_Br 75. 120.0 # wlj - angle_coeff @angle:CA_CA_C! 63. 120. # wlj - angle_coeff @angle:CA_CA_C= 70. 124. # wlj - angle_coeff @angle:CA_CA_CA 63. 120. # PHE(OL) - angle_coeff @angle:CA_CA_CB 63. 120. # wlj - angle_coeff @angle:CA_CA_CC 85. 120. # Added DSM (from CA-CA-CA) - angle_coeff @angle:CA_CA_CM 70. 124. # wlj/mp - angle_coeff @angle:CA_CA_CN 85. 120. # TRP(OL) - angle_coeff @angle:CA_CA_CT 70. 120. # PHE(OL) - angle_coeff @angle:CA_CA_CW 70. 107.4 # wlj 1/97 based on pyrrole - angle_coeff @angle:CA_CA_CY 70. 120.7 # " - angle_coeff @angle:CA_CA_CZ 70. 120. # wlj - angle_coeff @angle:CA_CA_Cl 75. 120.0 # wlj - angle_coeff @angle:CA_CA_C| 70. 124. # wlj/mp - angle_coeff @angle:CA_CA_DM 10.0 90. # dummy - angle_coeff @angle:CA_CA_F~ 80. 120.0 # wlj - angle_coeff @angle:CA_CA_HA 35. 120. # - angle_coeff @angle:CA_CA_I~ 75. 120.0 # wlj - angle_coeff @angle:CA_CA_N2 70. 120.1 # wlj - angle_coeff @angle:CA_CA_N3 70. 120. # wlj anilinium - angle_coeff @angle:CA_CA_NA 70. 108.7 # TRP(OL) - angle_coeff @angle:CA_CA_NB 70. 108.7 # Added DSM (from CA-CA-NA) - angle_coeff @angle:CA_CA_NC 70. 124.0 # wlj " " " " - angle_coeff @angle:CA_CA_NO 85. 120.0 # wlj nitro - angle_coeff @angle:CA_CA_NT 70. 120. # wlj/rr anilines - angle_coeff @angle:CA_CA_NZ 80. 120. # wlj 10/04 " - angle_coeff @angle:CA_CA_N~ 70. 120.0 # Added DSM (from CA-CA-NA) - angle_coeff @angle:CA_CA_OH 70. 120. # - angle_coeff @angle:CA_CA_OS 70. 120. # wlj - angle_coeff @angle:CA_CA_SH 70. 120. # wlj - angle_coeff @angle:CA_CA_Si 45. 121.0 # wlj - angle_coeff @angle:CA_CB_CA 85. 134.9 # TRP(OL) - angle_coeff @angle:CA_CB_CB 85. 117.3 # ADE - angle_coeff @angle:CA_CB_CC 85. 108.8 # TRP(OL) - angle_coeff @angle:CA_CB_CN 85. 116.2 # TRP - angle_coeff @angle:CA_CB_CT 70. 120. # Added DSM (from CA-CA-CT) - angle_coeff @angle:CA_CB_NB 70. 132.4 # ADE - angle_coeff @angle:CA_CB_NC 70. 118.4 # wlj 7/14 - angle_coeff @angle:CA_CC_NA 70. 132.8 # TRP(OL) - angle_coeff @angle:CA_CD_CD 85. 120. # PHE - angle_coeff @angle:CA_CF_F~ 50. 109.5 # wlj - angle_coeff @angle:CA_CH_OS 80.0 109.5 # SUG from AMBER/BOSS for SKF8 - angle_coeff @angle:CA_CJ_CJ 85. 117.0 # CYT - angle_coeff @angle:CA_CM_CM 85. 117.0 # - angle_coeff @angle:CA_CM_CT 85. 119.7 # wlj/mp - angle_coeff @angle:CA_CM_HC 35. 123.3 # - angle_coeff @angle:CA_CN_CB 85. 122.7 # TRP - angle_coeff @angle:CA_CN_NA 70. 132.8 # TRP(OL) - angle_coeff @angle:CA_CT_Br 69. 110.0 # wlj - angle_coeff @angle:CA_CT_C2 63.0 114.0 # " - angle_coeff @angle:CA_CT_CA 40.0 109.5 # " - angle_coeff @angle:CA_CT_CT 63. 114. # PHE(OL) SCH JPC 79,2379 - angle_coeff @angle:CA_CT_C~ 63.0 112.0 # wlj - angle_coeff @angle:CA_CT_F~ 50. 109.5 # wlj - angle_coeff @angle:CA_CT_HC 35. 109.5 # - angle_coeff @angle:CA_CT_NA 80.0 111.2 # wlj - angle_coeff @angle:CA_CT_NT 80.0 111.2 # wlj - angle_coeff @angle:CA_CT_N~ 80.0 111.2 # MKD parameter taken from CA-CT-NT - angle_coeff @angle:CA_CT_OH 50. 109.5 # wlj - angle_coeff @angle:CA_CT_OS 50. 109.5 # - angle_coeff @angle:CA_CT_P~ 43. 109.5 # " - angle_coeff @angle:CA_CT_S~ 50. 114.7 # wlj - angle_coeff @angle:CA_CU_HA 35. 128.6 # " - angle_coeff @angle:CA_CV_CB 70. 116.0 # wlj 6/14 ai - angle_coeff @angle:CA_CV_NB 70. 111.0 # wlj - angle_coeff @angle:CA_CW_NA 70. 121.6 # wlj - angle_coeff @angle:CA_CY_O^ 37.5 114.0 # " - angle_coeff @angle:CA_CZ_CZ 160. 180. # wlj - angle_coeff @angle:CA_CZ_NZ 150. 180. # wlj - angle_coeff @angle:CA_Cl_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CA_Cl_XC 200. 180.0 # wlj 9/11 - angle_coeff @angle:CA_C|_C| 85. 117.0 # - angle_coeff @angle:CA_C|_HC 35. 123.3 # - angle_coeff @angle:CA_C~_CA 85. 120. # TYR(OL) GELIN - angle_coeff @angle:CA_C~_HC 35. 115.0 # wlj - angle_coeff @angle:CA_C~_N~ 70. 115.5 # wlj 8/97 benzamide - angle_coeff @angle:CA_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 - angle_coeff @angle:CA_C~_OH 70. 120. # TYR(OL) GELIN - angle_coeff @angle:CA_C~_O~ 80. 120.4 # wlj - angle_coeff @angle:CA_F~_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CA_I~_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CA_I~_XI 200. 180.0 # wlj 9/11 - angle_coeff @angle:CA_N2_CA 50. 121.9 # wlj - angle_coeff @angle:CA_N2_CT 50. 123.2 # ARG(OL) - angle_coeff @angle:CA_N2_H2 35. 120. # ADE,CYT,GUA,ARG - angle_coeff @angle:CA_N2_H3 35. 120. # ADE,CYT,GUA,ARG - angle_coeff @angle:CA_N2_H~ 35. 120. # ARG(OL) - angle_coeff @angle:CA_N3_CT 55. 114.0 # wlj - angle_coeff @angle:CA_N3_H3 35. 109.5 # wlj anilinium - angle_coeff @angle:CA_NA_CA 70. 125.2 # Added DSM (from C -NA-CA) - angle_coeff @angle:CA_NA_CC 70. 111.6 # TRP(OL) - angle_coeff @angle:CA_NA_CK 70. 109.8 # wlj - angle_coeff @angle:CA_NA_H~ 35. 118.0 # GUA - angle_coeff @angle:CA_NB_CA 70. 125.2 # Added DSM (from C -NA-CA) - angle_coeff @angle:CA_NC_C! 70. 117.0 # wlj " " " " - angle_coeff @angle:CA_NC_CA 70. 117.0 # wlj " " " " - angle_coeff @angle:CA_NC_CB 70. 112.2 # GUA - angle_coeff @angle:CA_NC_CI 70. 118.6 # ADE - angle_coeff @angle:CA_NC_CQ 70. 118.6 # - angle_coeff @angle:CA_NC_CT 50. 118. # wlj - angle_coeff @angle:CA_NC_DM 5.0 120.0 # wlj 8/07 - angle_coeff @angle:CA_NC_H~ 35. 113.0 # jtr: neutral ARG - angle_coeff @angle:CA_NC_NC 70. 117.0 # wlj pyridazine - angle_coeff @angle:CA_NO_ON 80. 117.5 # wlj nitro - angle_coeff @angle:CA_NT_CA 50.0 116.0 # wlj anilines 9/06 - angle_coeff @angle:CA_NT_CT 50.0 116.0 # wlj anilines 9/06 - angle_coeff @angle:CA_NT_CY 50. 109.5 # nev, copy from CA-NT-CT rcr HIVRT - angle_coeff @angle:CA_NT_C~ 63.0 112.0 # nev, copy from CA-CT-C rcr HIVRT - angle_coeff @angle:CA_NT_DM 10.0 109.5 # wlj - angle_coeff @angle:CA_NT_H~ 35.0 116.0 # wlj anilines 9/06 - angle_coeff @angle:CA_NT_SY 50.0 108.6 # nev, copy from CT-CT-SY rcr HIVRT - angle_coeff @angle:CA_NY_CT 50. 120.5 # jtr: neutral ARG - angle_coeff @angle:CA_NY_H~ 50. 112.5 # jtr: neutral ARG - angle_coeff @angle:CA_NZ_CZ 170. 180. # wlj 10/04 " - angle_coeff @angle:CA_N~_CA 70. 118.0 # wlj pyridine N-oxide - angle_coeff @angle:CA_N~_CS 70. 118.0 # wlj - angle_coeff @angle:CA_N~_CT 50. 118. # wlj - angle_coeff @angle:CA_N~_CU 70. 118.0 # wlj - angle_coeff @angle:CA_N~_CW 70. 118.0 # wlj - angle_coeff @angle:CA_N~_H~ 35. 119.8 # Added DSM (from C -N -H) - angle_coeff @angle:CA_N~_ON 70. 121.0 # wlj " " " " - angle_coeff @angle:CA_OH_DM 10.0 109.47 # wlj - angle_coeff @angle:CA_OH_HO 35. 113.0 # - angle_coeff @angle:CA_OS_C2 100.0 111.8 # AMBER(MMOD) 9/9/91 - angle_coeff @angle:CA_OS_CA 75. 116.3 # MKD MP2(full)/6-311G(d,p) - biaryl ethers, changed from 111.0 - angle_coeff @angle:CA_OS_DM 10.0 109.47 # wlj - angle_coeff @angle:CA_OS_P~ 100.0 120.5 # mll - angle_coeff @angle:CA_OS_SY 62.0 123.0 # - angle_coeff @angle:CA_P~_OH 45.0 109.5 # wlj 11/95 - angle_coeff @angle:CA_P~_OS 45.0 109.5 # wlj 11/95 - angle_coeff @angle:CA_P~_O~ 45.0 109.5 # wlj 11/95 - angle_coeff @angle:CA_SH_HS 50. 96.0 # wlj - angle_coeff @angle:CA_SY_CT 62.0 102.0 # - angle_coeff @angle:CA_SY_F~ 62.0 96.1 # wlj 9/19 - angle_coeff @angle:CA_SY_OY 74. 107.2 # wlj 9/19 - angle_coeff @angle:CA_Si_CT 40. 112.5 # wlj - angle_coeff @angle:CA_S~_CM 62. 104.2 # hept, adjusted from CT-S -CT rcr HIVRT - angle_coeff @angle:CA_S~_CT 65. 97.0 # thioanisole JT-R 2014/04 MP2/cc-pVTZ (was 62,104.2 adj. rcr HIVRT) - angle_coeff @angle:CB_C!_C! 63. 120. # wlj - angle_coeff @angle:CB_CA_CB 63. 120. # wlj - angle_coeff @angle:CB_CA_CT 70. 128.6 # - angle_coeff @angle:CB_CA_CW 63.0 106.4 # - angle_coeff @angle:CB_CA_HA 35. 120.0 # - angle_coeff @angle:CB_CA_N2 70. 123.5 # ADE - angle_coeff @angle:CB_CA_NA 70. 108.7 # Added DSM (from CA-CA-NA) - angle_coeff @angle:CB_CA_NC 70. 117.3 # ADE - angle_coeff @angle:CB_CB_CB 63. 120. # wlj - angle_coeff @angle:CB_CB_CC 85. 120. # Added DSM (from CA-CA-CA) - angle_coeff @angle:CB_CB_CS 70. 107.3 # " - angle_coeff @angle:CB_CB_CT 70. 120. # Added DSM (from CA-CA-CT) - angle_coeff @angle:CB_CB_NA 70. 106.2 # wlj - angle_coeff @angle:CB_CB_NB 70. 111.0 # GUA,ADE - angle_coeff @angle:CB_CB_NC 70. 127.7 # GUA,ADE - angle_coeff @angle:CB_CB_N~ 70. 127.7 # wlj - angle_coeff @angle:CB_CB_N§ 70. 106.2 # GUA,ADE - angle_coeff @angle:CB_CC_CA 85. 122.7 # TRP - angle_coeff @angle:CB_CC_CD 85. 122.7 # TRP - angle_coeff @angle:CB_CC_NA 70. 104.4 # - angle_coeff @angle:CB_CD_CD 85. 120. # TRP(OL) - angle_coeff @angle:CB_CN_CD 85. 122.7 # TRP - angle_coeff @angle:CB_CN_NA 70. 104.4 # - angle_coeff @angle:CB_CS_CG 85. 106.4 # - angle_coeff @angle:CB_CS_CS 70. 107.3 # " - angle_coeff @angle:CB_CS_CT 70. 128.6 # - angle_coeff @angle:CB_CS_CW 85. 106.4 # - angle_coeff @angle:CB_CS_HA 35. 120.0 # bhap, copy from CB-CA-HA rcr HIVRT - angle_coeff @angle:CB_CT_CT 63. 114. # Added DSM (from CA-CT-CT) - angle_coeff @angle:CB_CT_HC 35. 109.5 # Added DSM (from CA-CT-HC) - angle_coeff @angle:CB_CV_NA 70. 111.3 # GUA - angle_coeff @angle:CB_CV_NB 70. 111.0 # wlj 6/14 ai - angle_coeff @angle:CB_C~_NA 70. 111.3 # GUA - angle_coeff @angle:CB_C~_N~ 70. 111.3 # wlj - angle_coeff @angle:CB_C~_O~ 80. 125.0 # GUA wlj changed from 128.8 5/17 - angle_coeff @angle:CB_NA_CK 70. 105.4 # wlj - angle_coeff @angle:CB_NA_CR 70. 109.8 # wlj - angle_coeff @angle:CB_NA_CT 70. 125.8 # wlj - angle_coeff @angle:CB_NA_CW 70. 109.8 # wlj " " " " - angle_coeff @angle:CB_NA_H~ 30. 125.8 # wlj - angle_coeff @angle:CB_NA_NB 56. 113.1 # " - angle_coeff @angle:CB_NB_CE 70. 103.8 # GUA,ADE - angle_coeff @angle:CB_NB_CK 70. 103.8 # - angle_coeff @angle:CB_NC_C! 70. 117.0 # wlj " " " " - angle_coeff @angle:CB_NC_CI 70. 111.0 # ADE - angle_coeff @angle:CB_NC_CQ 70. 111.0 # - angle_coeff @angle:CB_N§_CE 70. 105.4 # GUA,ADE - angle_coeff @angle:CB_N§_CH 70. 125.8 # GUA,ADE - angle_coeff @angle:CB_N§_CK 70. 105.4 # - angle_coeff @angle:CB_N§_CO 70. 125.8 # jtr (12/7/01) - angle_coeff @angle:CB_N§_CT 70. 125.8 # - angle_coeff @angle:CB_N§_H~ 30. 125.8 # - angle_coeff @angle:CB_OS_DM 10.0 125. # wlj - angle_coeff @angle:CB_S~_CB 74. 97.0 # wlj - angle_coeff @angle:CB_S~_N~ 74. 92.4 # wlj - angle_coeff @angle:CC_C2_CH 63.0 113.1 # HIS(OL) - angle_coeff @angle:CC_CA_HA 35. 120.0 # - angle_coeff @angle:CC_CF_NB 70. 109.9 # HIS(OL) - angle_coeff @angle:CC_CG_NA 70. 105.9 # HIS(OL) - angle_coeff @angle:CC_CT_CT 63.0 113.1 # HIS(OL) - angle_coeff @angle:CC_CT_HC 35. 109.5 # - angle_coeff @angle:CC_NA_CC 70. 111.6 # TRP(OL) - angle_coeff @angle:CC_NA_CP 70. 107.30 # HIS(OL) - angle_coeff @angle:CC_NA_CR 70. 120.00 # HIS(OL) - angle_coeff @angle:CC_NA_H~ 35. 120.00 # HIS(OL) - angle_coeff @angle:CC_NB_CP 70. 105.3 # HIS(OL) - angle_coeff @angle:CC_NB_CR 70. 117.0 # HIS(OL) - angle_coeff @angle:CD_C2_CH 63. 114. # PHE(OL) SCH JPC 79,2379 - angle_coeff @angle:CD_CA_CD 85. 120. # PHE(OL) - angle_coeff @angle:CD_CB_CN 85. 116.2 # TRP - angle_coeff @angle:CD_CC_NA 70. 132.8 # TRP(OL) - angle_coeff @angle:CD_CD_CC 85. 120. # TRP(OL) - angle_coeff @angle:CD_CD_CD 85. 120. # PHE(OL) - angle_coeff @angle:CD_CD_CN 85. 120. # TRP(OL) - angle_coeff @angle:CD_CN_NA 70. 132.8 # TRP(OL) - angle_coeff @angle:CD_C~_CD 85. 120. # TYR(OL) GELIN - angle_coeff @angle:CD_C~_OH 70. 120. # TYR(OL) GELIN - angle_coeff @angle:CE_N§_CH 70. 128.8 # GUA,ADE - angle_coeff @angle:CE_N§_CT 70. 128.8 # - angle_coeff @angle:CE_N§_H~ 35. 127.3 # - angle_coeff @angle:CF_CC_NA 70. 105.9 # HIS(OL) - angle_coeff @angle:CF_CF_CF 58.35 112.7 # wlj - angle_coeff @angle:CF_CF_F~ 50. 109.5 # wlj - angle_coeff @angle:CF_NB_CP 70. 105.3 # HIS(OL) - angle_coeff @angle:CF_NB_CR 70. 105.3 # HIS(OL) - angle_coeff @angle:CG_CC_NA 70. 108.75 # HIS(OL) - angle_coeff @angle:CG_CC_NB 70. 109.9 # HIS(OL) - angle_coeff @angle:CG_NA_CN 70. 111.6 # TRP(OL) - angle_coeff @angle:CG_NA_CP 70. 107.3 # HIS(OL) - angle_coeff @angle:CG_NA_CR 70. 107.3 # HIS(OL) - angle_coeff @angle:CG_NA_H~ 35. 126.35 # HIS(OL) - angle_coeff @angle:CH_C2_CH 63.0 112.4 # SUG,LEU - angle_coeff @angle:CH_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:CH_C2_OH 80.0 109.5 # SER,end sugar - angle_coeff @angle:CH_C2_OS 80.0 109.5 # SUG - angle_coeff @angle:CH_C2_SH 50.0 108.6 # CYS - angle_coeff @angle:CH_C2_S~ 50. 114.7 # CYX SCHERAGA JPC 79,1428 - angle_coeff @angle:CH_C7_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CH_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CH_C7_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CH_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CH_C8_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CH_CA_CA 70. 120. # from C2-CA-CA PHE(OL) for SKF8 - angle_coeff @angle:CH_CH_CH 63.0 111.5 # SUG - angle_coeff @angle:CH_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:CH_CH_N~ 80.0 109.7 # ILE JACS 94, 2657 - angle_coeff @angle:CH_CH_N§ 80.0 109.5 # SUG - angle_coeff @angle:CH_CH_OH 80.0 109.5 # THR,end sugar - angle_coeff @angle:CH_CH_OS 80.0 109.5 # SUG - angle_coeff @angle:CH_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:CH_C~_N~ 70. 116.6 # AA(OL) - angle_coeff @angle:CH_C~_O2 65. 117. # AA(OL) SCH JPC 79,2379 - angle_coeff @angle:CH_C~_OH 70. 115. # ACID(OL) SCH JPC 79,2379 - angle_coeff @angle:CH_C~_OS 81. 111.4 # from FK506, SKF8 - angle_coeff @angle:CH_C~_O~ 80. 120.4 # AA(OL) - angle_coeff @angle:CH_NT_C2 51.8 107.2 # " - angle_coeff @angle:CH_NT_C3 51.8 107.2 # " - angle_coeff @angle:CH_NT_CH 51.8 107.2 # " - angle_coeff @angle:CH_NT_H~ 43.2 108.1 # wlj MM3 based - angle_coeff @angle:CH_N~_H~ 38. 118.4 # AA(OL) - angle_coeff @angle:CH_N§_CJ 70. 121.2 # URA,CYT - angle_coeff @angle:CH_N§_CK 70. 128.8 # - angle_coeff @angle:CH_OH_HO 55.0 108.5 # THR(OL),SUG - angle_coeff @angle:CH_OS_CH 100.0 111.8 # SUG(dme based) - angle_coeff @angle:CH_OS_CO 100.0 113.0 # " - angle_coeff @angle:CH_OS_HO 55.0 108.5 # SUG - angle_coeff @angle:CH_OS_P~ 100.0 120.5 # SUG - angle_coeff @angle:CJ_CA_N2 70. 120.1 # CYT - angle_coeff @angle:CJ_CA_NC 70. 121.5 # CYT - angle_coeff @angle:CJ_CJ_N§ 70. 121.2 # CYT - angle_coeff @angle:CJ_CM_CT 85. 119.7 # - angle_coeff @angle:CJ_C~_NA 70. 114.1 # URA - angle_coeff @angle:CJ_C~_O~ 80. 125.3 # URA - angle_coeff @angle:CJ_N§_CT 70. 121.2 # - angle_coeff @angle:CJ_N§_H~ 35. 119.2 # - angle_coeff @angle:CK_NA_CT 70. 128.8 # wlj - angle_coeff @angle:CK_NA_H~ 30. 128.8 # wlj - angle_coeff @angle:CK_N§_CO 70. 128.8 # jtr (12/7/01) - angle_coeff @angle:CK_N§_CT 70. 128.8 # - angle_coeff @angle:CK_N§_H~ 30. 128.8 # - angle_coeff @angle:CM_Br_XB 200. 180.0 # wlj 9/11 halogen bonding - angle_coeff @angle:CM_C=_C= 70. 124.0 # wlj - angle_coeff @angle:CM_C=_CT 70. 124.0 # wlj - angle_coeff @angle:CM_C=_C~ 70. 118.7 # wlj - angle_coeff @angle:CM_C=_HA 35. 120.0 # wlj - angle_coeff @angle:CM_C=_HC 35. 120.0 # wlj - angle_coeff @angle:CM_C=_N= 70. 121.2 # - angle_coeff @angle:CM_C=_NC 70. 121.5 # - angle_coeff @angle:CM_C=_N~ 70. 120.1 # - angle_coeff @angle:CM_CA_N2 70. 120.1 # - angle_coeff @angle:CM_CA_NA 70. 121.5 # copy from above for CytH+ (jtr 5-14-91) - angle_coeff @angle:CM_CA_NC 70. 121.5 # - angle_coeff @angle:CM_CJ_N§ 70. 121.2 # THY - angle_coeff @angle:CM_CM_Br 75. 120.0 # wlj - angle_coeff @angle:CM_CM_CT 70. 124.0 # wlj - angle_coeff @angle:CM_CM_CY 70. 124.0 # hept, copy from CM-CM-CT rcr HIVRT - angle_coeff @angle:CM_CM_CZ 70. 124.0 # wlj - angle_coeff @angle:CM_CM_Cl 75. 121.5 # wlj - angle_coeff @angle:CM_CM_F~ 80. 121.5 # wlj - angle_coeff @angle:CM_CM_H4 35. 119.7 # - angle_coeff @angle:CM_CM_HA 35. 120.0 # wlj - angle_coeff @angle:CM_CM_HC 35. 120.0 # wlj - angle_coeff @angle:CM_CM_NA 70. 121.2 # copy from above for CytH+ (jtr 5-14-91) - angle_coeff @angle:CM_CM_N§ 70. 121.2 # - angle_coeff @angle:CM_CM_OH 70. 123. # wlj - angle_coeff @angle:CM_CM_OS 70. 123. # wlj - angle_coeff @angle:CM_CT_CA 40.0 109.5 # hept, copy from CA-CT-CA rcr HIVRT - angle_coeff @angle:CM_CT_CM 63. 112.4 # mwm - angle_coeff @angle:CM_CT_CT 63.0 111.1 # " wlj - angle_coeff @angle:CM_CT_F~ 50. 109.5 # wlj - angle_coeff @angle:CM_CT_HC 35. 109.5 # - angle_coeff @angle:CM_CY_CY 63. 114. # hept, copy from CA-CT-CT rcr HIVRT - angle_coeff @angle:CM_CY_HC 35. 109.5 # hept, copy from CM-CT-HC rcr HIVRT - angle_coeff @angle:CM_CZ_CZ 160. 180. # wlj - angle_coeff @angle:CM_CZ_NZ 150. 180. # wlj - angle_coeff @angle:CM_Cl_XC 200. 180.0 # wlj 9/11 - angle_coeff @angle:CM_C~_NA 70. 114.1 # THY - angle_coeff @angle:CM_C~_N~ 70. 115.5 # wlj - angle_coeff @angle:CM_C~_O~ 80. 125.3 # THY - angle_coeff @angle:CM_C°_CM 160. 180. # wlj 9/06 - angle_coeff @angle:CM_C°_O~ 160. 180. # wlj 9/06 - angle_coeff @angle:CM_I~_XI 200. 180.0 # wlj 9/11 - angle_coeff @angle:CM_NA_H~ 35. 119.2 # copy from above for CytH+ (jtr 5-14-91) - angle_coeff @angle:CM_NC_CB 70. 112.2 # GUA - angle_coeff @angle:CM_NZ_NZ 100. 180.0 # wlj diazo - angle_coeff @angle:CM_N~_H~ 35. 119.8 # wlj - angle_coeff @angle:CM_N§_CO 70. 121.2 # jtr 12/11/01 - angle_coeff @angle:CM_N§_CT 70. 121.2 # - angle_coeff @angle:CM_N§_H~ 35. 119.2 # - angle_coeff @angle:CM_OH_HO 35. 109.0 # wlj - angle_coeff @angle:CM_OS_CA 75. 111.0 # hept, copy from CT-S -CT rcr HIVRT - angle_coeff @angle:CN_CA_HA 35. 120.0 # - angle_coeff @angle:CN_NA_CW 70. 111.6 # TRP(OL) - angle_coeff @angle:CN_NA_H~ 35. 123.1 # TRP - angle_coeff @angle:CO_CT_CT 58.35 112.7 # " : CT-CT-CT - wd 6/95 Glucose - angle_coeff @angle:CO_CT_HC 37.5 110.7 # " : CT-CT-HC - wd 6/95 Glucose - angle_coeff @angle:CO_CT_OH 50. 109.5 # " : CT-CT-OH - wd 6/95 Glucose - angle_coeff @angle:CO_OH_HO 55. 108.5 # " : CT-OH-HO - wd 6/95 Glucose - angle_coeff @angle:CO_OS_CT 60. 109.5 # " : CT-OS-CT - wd 6/95 Glucose - angle_coeff @angle:CP_C!_C= 63. 123.8 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_C!_CA 63. 120.5 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_C!_NA 63. 117.2 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_C!_NC 63. 116.8 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_CM_HC 35. 123.3 # - angle_coeff @angle:CP_CS_C! 63. 123.6 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_CS_HA 35. 123.1 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_CT_HC 35.0 109.5 # JT-R 2014/04: thiophenes - angle_coeff @angle:CP_NA_H~ 35. 126.35 # HIS(OL) - angle_coeff @angle:CP_NT_CT 50.0 116.0 # JT-R 2014/04 aminothiophenes, from wlj anilines 9/06 - angle_coeff @angle:CP_NT_H~ 35.0 116.0 # JT-R 2014/04 aminothiophenes, from wlj anilines 9/06 - angle_coeff @angle:CP_OH_HO 35. 109.0 # JT-R 2014/04 hydroxy thiophene - angle_coeff @angle:CP_OS_CT 60. 114.0 # JT-R 2014/04 methoxy thiophene MP2/aug-cc-pVTZ - angle_coeff @angle:CP_SA_CP 70. 92.2 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_SA_NB 70. 92.2 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_SH_HS 60. 96.0 # JT-R 2014/04 thiophene thiol MP2/aug-cc-pVTZ - angle_coeff @angle:CP_S~_CT 60. 99.9 # JT-R 2014/04 thiophene thioethers MP2/aug-cc-pVTZ - angle_coeff @angle:CQ_N2_H~ 35. 120. # wlj - angle_coeff @angle:CQ_NC_C! 70. 118.6 # MKD synonym for CA-NC-CQ - angle_coeff @angle:CQ_NC_CQ 70. 118.6 # wlj 1,3,5-triazine - angle_coeff @angle:CQ_NC_DM 5. 119.8 # wlj - angle_coeff @angle:CQ_NC_NC 70. 118.2 # MKD MP2(full)/6-311G(d,p) - angle_coeff @angle:CQ_N~_H~ 35. 118.0 # wlj - angle_coeff @angle:CR_C!_NA 63. 114.3 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:CR_C!_NC 70. 116.6 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:CR_CS_CW 70. 110.4 # wlj - angle_coeff @angle:CR_NA_CT 70. 126.2 # MKD MP2/6-311G(d,p) - angle_coeff @angle:CR_NA_H~ 35. 124.00 # HIS(OL) - angle_coeff @angle:CR_NA_NB 56. 113.1 # " - angle_coeff @angle:CR_NB_CB 70. 110.0 # wlj - angle_coeff @angle:CR_NB_CR 70. 110.0 # JT-R thiadiazoles - angle_coeff @angle:CR_NB_CV__1 70. 104.0 # wlj ai purine 6/14 - angle_coeff @angle:CR_NB_CV__2 70. 110.0 # HIS(OL) wlj 1/97 - angle_coeff @angle:CR_NB_CW 70. 110.0 # - angle_coeff @angle:CR_NB_DM 10.0 125. # wlj - angle_coeff @angle:CR_NB_NB 70. 109.0 # wlj 12/06 - angle_coeff @angle:CR_NB_OA 70. 107.3 # JT-R oxatriazoles - angle_coeff @angle:CR_NB_SA 70. 110.8 # JT-R thiatriazole - angle_coeff @angle:CR_NC_CQ 70. 111.0 # wlj - angle_coeff @angle:CR_OA_CR 70. 107.0 # wlj 12/06 - angle_coeff @angle:CR_OS_CB 70. 106.5 # wlj furan - angle_coeff @angle:CR_OS_CR 70. 107.0 # wlj 12/06 - angle_coeff @angle:CR_OS_CW 70. 104.0 # " - angle_coeff @angle:CR_OS_DM 10.0 125. # wlj - angle_coeff @angle:CR_SA_CR 70. 92.2 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CR_SA_NB 70. 85.7 # JT-R thiatriazoles - angle_coeff @angle:CR_SY_CT 62.0 102.0 # - angle_coeff @angle:CR_S~_CB 74. 97.0 # wlj - angle_coeff @angle:CR_S~_CW 74. 90.0 # wlj - angle_coeff @angle:CR_S~_DM 10.0 130. # wlj - angle_coeff @angle:CS_C!_NA 63. 116.8 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:CS_C!_NC 63. 117.0 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:CS_CB_CA 85. 134.9 # - angle_coeff @angle:CS_CB_CC 85. 108.8 # - angle_coeff @angle:CS_CB_CD 85. 134.9 # - angle_coeff @angle:CS_CB_CN 85. 108.8 # - angle_coeff @angle:CS_CP_C! 63. 127.7 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CS_CP_C= 70. 128.5 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ - angle_coeff @angle:CS_CP_CM 70. 128.5 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ - angle_coeff @angle:CS_CP_CT 70. 128.5 # JT-R 2014/04 - angle_coeff @angle:CS_CP_CY 70. 128.4 # JT-R 2014/04 cyclopropyl thiophene MP2/aug-cc-pVTZ - angle_coeff @angle:CS_CP_HA 35. 128.2 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CS_CP_NT 70. 128.6 # JT-R 2014/04 amino thiophene MP2/aug-cc-pVTZ - angle_coeff @angle:CS_CP_OS 60. 128.0 # JT-R 2014/04 methoxy thiophene MP2/aug-cc-pVTZ - angle_coeff @angle:CS_CP_SH 65. 127.1 # JT-R 2014/04 thiophene thiol MP2/aug-cc-pVTZ - angle_coeff @angle:CS_CP_S~ 65. 127.1 # JT-R 2014/04 thiophene thioethers MP2/aug-cc-pVTZ - angle_coeff @angle:CS_CR_NA 70. 106.2 # wlj - angle_coeff @angle:CS_CR_NC 70. 127.7 # wlj - angle_coeff @angle:CS_CS_C! 70. 127.5 # " - angle_coeff @angle:CS_CS_CP 70. 112.3 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CS_CS_HA 35. 127.5 # " - angle_coeff @angle:CS_CT_CT 63.0 115.6 # wlj - angle_coeff @angle:CS_CT_HC 35. 109.5 # wlj - angle_coeff @angle:CS_CU_CT 70. 129.4 # MKD MP2(full)/6-311G(d,p) - 3-methylisoxazole - angle_coeff @angle:CS_CW_C! 70. 132.1 # " - angle_coeff @angle:CS_CW_CA 70. 132.1 # wlj/nm - angle_coeff @angle:CS_CW_CT 70. 134.0 # JT-R 2014/04 - angle_coeff @angle:CS_CW_HA 35. 132.1 # " - angle_coeff @angle:CS_CW_NS 70. 107.7 # MKD synonym for CS-CW-NA - angle_coeff @angle:CS_CW_NT 60. 130.5 # JT-R 2014/04 amino pyrrole MP2/aug-cc-pVTZ - angle_coeff @angle:CS_C~_O~ 80. 128.2 # wlj - angle_coeff @angle:CS_NZ_NZ 100. 180.0 # wlj diazo - angle_coeff @angle:CS_N~_H~ 35. 119.8 # wlj - angle_coeff @angle:CT_Br_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CT_Br_XB 200. 180.0 # wlj 9/11 halogen bonding - angle_coeff @angle:CT_C+_CT 172.8 120.0 # wlj JACS 94, 4632 (1972) - angle_coeff @angle:CT_C+_HC 144.0 120.0 # wlj " - angle_coeff @angle:CT_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:CT_C7_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_C7_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_C7_CT 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_C8_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_C8_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_C8_CT 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_CA_NA 70. 120.00 # Added DSM (from CT-CC-NA) - angle_coeff @angle:CT_CC_CV 70. 120.00 # HIS(OL) - angle_coeff @angle:CT_CC_CW 70. 120.00 # HIS(OL) - angle_coeff @angle:CT_CC_NA 70. 120.00 # HIS(OL) - angle_coeff @angle:CT_CC_NB 70. 120.00 # HIS(OL) - angle_coeff @angle:CT_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:CT_CM_C= 70. 124.0 # mwm - angle_coeff @angle:CT_CM_CT 70. 130.0 # wlj - angle_coeff @angle:CT_CM_HC 35. 117.0 # wlj - angle_coeff @angle:CT_CO_HC 37.5 110.7 # " : CT-CT-HC - wd 6/95 Glucose - angle_coeff @angle:CT_CO_N§ 50. 109.5 # jtr (12/7/01) - angle_coeff @angle:CT_CO_OH 50. 109.5 # " : CT-CT-OH - wd 6/95 Glucose - angle_coeff @angle:CT_CS_CW 70. 125. # - angle_coeff @angle:CT_CT_Br 69. 110.0 # wlj - angle_coeff @angle:CT_CT_C+ 63.0 105.0 # wlj - angle_coeff @angle:CT_CT_CT 58.35 112.7 # CHARMM 22 parameter file - angle_coeff @angle:CT_CT_CZ 58.35 112.7 # wlj - angle_coeff @angle:CT_CT_Cl 69. 109.8 # wlj - from MM2 - angle_coeff @angle:CT_CT_F~ 50. 109.5 # PAK F-CT-HC (emd 5-09-94) - angle_coeff @angle:CT_CT_HC 37.5 110.7 # CHARMM 22 - angle_coeff @angle:CT_CT_I~ 75. 112.0 # wlj - angle_coeff @angle:CT_CT_N2 80.0 111.2 # ARG JCP 76, 1439 - angle_coeff @angle:CT_CT_N3 80.0 111.2 # LYS(OL) JCP 76, 1439 - angle_coeff @angle:CT_CT_NC 65. 109.0 # wlj azide - angle_coeff @angle:CT_CT_NE 70. 109.5 # MKD - angle_coeff @angle:CT_CT_NM 80.0 109.7 # ALA JACS 94, 2657 - angle_coeff @angle:CT_CT_NO 63. 111.1 # wlj nitro - angle_coeff @angle:CT_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:CT_CT_NY 80.0 111.2 # jtr: neutral ARG - angle_coeff @angle:CT_CT_N~ 80.0 109.7 # ALA JACS 94, 2657 - angle_coeff @angle:CT_CT_N§ 50. 109.5 # - angle_coeff @angle:CT_CT_OH 50. 109.5 # - angle_coeff @angle:CT_CT_OS 50. 109.5 # - angle_coeff @angle:CT_CT_P+ 43. 109.5 # wlj 9/97 - angle_coeff @angle:CT_CT_P~ 43. 109.5 # " - angle_coeff @angle:CT_CT_SH 50.0 108.6 # CYS - angle_coeff @angle:CT_CT_SY 50.0 108.6 # - angle_coeff @angle:CT_CT_SZ 50.0 108.6 # - angle_coeff @angle:CT_CT_Si 40. 114.0 # wlj fit to expt - angle_coeff @angle:CT_CT_S~ 50. 114.7 # CYX SCHERAGA JPC 79,1428 - angle_coeff @angle:CT_CV_CW 70. 130.7 # jtr: HIE CB-CG-CD2 - angle_coeff @angle:CT_CW_CV 70. 130.7 # jtr: HID CB-CG-CD2 - angle_coeff @angle:CT_CW_CW 70. 120.00 # - angle_coeff @angle:CT_CW_NA 70. 121.6 # wlj - angle_coeff @angle:CT_CW_OA 70. 116.6 # JT-R 2014/04 MP2/aug-cc-pVTZ - changed from 12.16 wlj - angle_coeff @angle:CT_CX_CX 70. 130.7 # jtr: HIP CB-CG-CD2 - angle_coeff @angle:CT_CX_NA 70. 121.6 # jtr - copy from CT-CW-NA for HIP - angle_coeff @angle:CT_CY_CT 35. 114.3 # " - angle_coeff @angle:CT_CY_O^__1 37.5 114.0 # " - angle_coeff @angle:CT_CY_O^__2 37.5 117.2 # " - angle_coeff @angle:CT_CZ_CZ 150. 180. # do 11/98 - JPOC, 9, 191(1996) - angle_coeff @angle:CT_CZ_NZ 150. 180. # wlj - angle_coeff @angle:CT_Cl_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CT_Cl_XC 200. 180.0 # wlj 9/11 - angle_coeff @angle:CT_C~_Br 75. 109.0 # wlj - angle_coeff @angle:CT_C~_CA 70. 116. # wlj - angle_coeff @angle:CT_C~_CT 70. 116. # wlj 7/96 - angle_coeff @angle:CT_C~_Cl 75. 109.0 # wlj - angle_coeff @angle:CT_C~_C~ 80. 117.2 # (JP 1-6-91) SKF8 - angle_coeff @angle:CT_C~_HC 35. 115.0 # wlj - angle_coeff @angle:CT_C~_NE 70. 105.8 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:CT_C~_NM 70. 116.6 # - angle_coeff @angle:CT_C~_N~ 70. 116.6 # - angle_coeff @angle:CT_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 - angle_coeff @angle:CT_C~_OH 70. 108. # RCOOH wlj 2/15/95 - angle_coeff @angle:CT_C~_O~ 80. 120.4 # - angle_coeff @angle:CT_C~_S= 70. 123.0 # wlj mod 9/08 - angle_coeff @angle:CT_F~_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CT_HC_DM 37.5 109.47 # wlj - angle_coeff @angle:CT_HC_HC 0. 37.0 # wlj - angle_coeff @angle:CT_I~_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CT_I~_XI 200. 180.0 # wlj 9/11 - angle_coeff @angle:CT_N2_CT 50. 118. # - angle_coeff @angle:CT_N2_H3 35. 118.4 # ARG(OL) - angle_coeff @angle:CT_N2_H~ 35. 118.4 # - angle_coeff @angle:CT_N3_CT 50. 113.0 # proline j.phys chem 1979 p 2361 - angle_coeff @angle:CT_N3_H3 35. 109.5 # LYS - angle_coeff @angle:CT_NC_NC 70. 117.0 # wlj azo - angle_coeff @angle:CT_NC_NZ 70. 120.0 # wlj azide - angle_coeff @angle:CT_NC_ON 70. 114.0 # wlj nitroso - angle_coeff @angle:CT_NE_CT 70. 123.2 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:CT_NE_C~ 70. 112.5 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:CT_NM_CT 50. 118. # PRO(OL) - angle_coeff @angle:CT_NO_ON 80. 117.5 # wlj nitro - angle_coeff @angle:CT_NT_C2 51.8 107.2 # " - angle_coeff @angle:CT_NT_C3 51.8 107.2 # " - angle_coeff @angle:CT_NT_CH 51.8 107.2 # " - angle_coeff @angle:CT_NT_CT 51.8 107.2 # wlj - MM3 based JACS 112, 8314 (90) - angle_coeff @angle:CT_NT_H~ 35.0 109.5 # - angle_coeff @angle:CT_NT_SY 50.0 108.6 # bhap, copy from CT-CT-SY rcr HIVRT - angle_coeff @angle:CT_NY_H~ 35. 109.5 # jtr: neutral ARG - angle_coeff @angle:CT_NZ_CZ 150. 180. # wlj 10/04 " - angle_coeff @angle:CT_N~_CT 50. 118. # PRO(OL) DETAR JACS 99,1232 - angle_coeff @angle:CT_N~_H~ 38. 118.4 # - angle_coeff @angle:CT_OH_DM 10.0 109.47 # wlj - angle_coeff @angle:CT_OH_HO 55. 108.5 # - angle_coeff @angle:CT_OH_P~ 100. 120.5 # jtr 12/10/01 - angle_coeff @angle:CT_OS_CA 75. 111.0 # wlj 9/97 - angle_coeff @angle:CT_OS_CM 75. 111.0 # wlj - angle_coeff @angle:CT_OS_CT 60. 109.5 # - angle_coeff @angle:CT_OS_DM 10.0 109.47 # wlj - angle_coeff @angle:CT_OS_P~ 100. 120.5 # - angle_coeff @angle:CT_OS_Si 40. 121.0 # wlj - angle_coeff @angle:CT_P+_CT 45. 109.5 # " AMBER OS-P-OS - angle_coeff @angle:CT_P~_O2 45.0 109.5 # wlj 11/95 - angle_coeff @angle:CT_P~_OS 45.0 109.5 # wlj 11/95 - angle_coeff @angle:CT_P~_O~ 45.0 109.5 # wlj 11/95 - angle_coeff @angle:CT_SH_DM 10.0 109.47 # wlj - angle_coeff @angle:CT_SH_HS 44. 96.0 # CYS(OL) - angle_coeff @angle:CT_SH_LP 150. 96.7 # - angle_coeff @angle:CT_SY_CT 62.0 102.0 # - angle_coeff @angle:CT_SY_F~ 62.0 96.1 # wlj 9/19 MP2/6-311+Gdp - angle_coeff @angle:CT_SY_OY 74.0 110.5 # wlj 9/19 - angle_coeff @angle:CT_SZ_CT 62.0 96.0 # - angle_coeff @angle:CT_Si_CT 37. 112.5 # wlj fit to expt - angle_coeff @angle:CT_Si_OH 60. 107.0 # wlj - angle_coeff @angle:CT_Si_OS 60. 105.0 # wlj - angle_coeff @angle:CT_Si_Si 40. 112.0 # wlj - angle_coeff @angle:CT_S~_CT 62. 98.9 # MET(OL) - angle_coeff @angle:CT_S~_DM 10.0 109.47 # wlj - angle_coeff @angle:CT_S~_LP 150. 96.7 # - angle_coeff @angle:CT_S~_S~ 68. 103.7 # CYX(OL) SCHERAGA JPC 79,1428 - angle_coeff @angle:CU_CA_HA 35. 128.2 # " - angle_coeff @angle:CU_CS_CW 70. 103.8 # " - angle_coeff @angle:CU_CZ_NZ 150. 180. # wlj - angle_coeff @angle:CU_NB_NA 70. 104.1 # " - angle_coeff @angle:CU_NB_NX 70. 104.1 # MKD synonym for CU-NB-NA - angle_coeff @angle:CU_NB_OS 70. 105.3 # " - angle_coeff @angle:CU_N~_H~ 35. 119.8 # wlj - angle_coeff @angle:CV_C!_NC 70. 116.6 # wlj 6/13 - angle_coeff @angle:CV_CA_NC 70. 120.0 # wlj 6/14 ai - angle_coeff @angle:CV_CA_N~ 70. 122.0 # wlj 6/14 ai - angle_coeff @angle:CV_CB_NA 70. 106.2 # wlj - angle_coeff @angle:CV_CB_NC 70. 126.0 # wlj 6/14 ai purine - angle_coeff @angle:CV_CC_NA 70. 120.00 # HIS(OL) - angle_coeff @angle:CV_CT_CT 63.0 114.0 # jtr: HIE CA-CB-CG - angle_coeff @angle:CV_CT_HC 35.0 109.5 # jtr: HIE HB-CB-CG - angle_coeff @angle:CV_CW_NA__1 70. 106.3 # wlj " " imidazole - angle_coeff @angle:CV_CW_NA__2 70. 103.6 # wlj 6/13 - angle_coeff @angle:CV_CW_OA 70. 108.0 # " - angle_coeff @angle:CV_CW_OS 70. 108.0 # " - angle_coeff @angle:CV_C~_NA 70. 111.3 # GUA - angle_coeff @angle:CV_C~_O~ 80. 125.0 # GUA - angle_coeff @angle:CV_NB_NB 70. 109.3 # wlj 6/13 - angle_coeff @angle:CV_NB_OA 70. 110.3 # wlj 6/13 - angle_coeff @angle:CV_NB_SA 70. 113.3 # JT-R thiadiazoles - angle_coeff @angle:CW_C!_NA 70. 116.4 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:CW_C!_NC 70. 117.1 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:CW_C=_C= 35. 106.0 # wlj - angle_coeff @angle:CW_CC_NA 70. 120.00 # HIS(OL) - angle_coeff @angle:CW_CC_NB 70. 120.00 # HIS(OL) - angle_coeff @angle:CW_CS_C! 70. 125.7 # " - angle_coeff @angle:CW_CS_CS 70. 107.3 # " - angle_coeff @angle:CW_CS_CW 70. 103.8 # " - angle_coeff @angle:CW_CS_HA 35. 125.7 # " - angle_coeff @angle:CW_CT_CT 63.0 114.0 # jtr: HID CA-CB-CG - angle_coeff @angle:CW_CT_C~ 63.0 111.0 # MKD MP2/6-311G(d,p) - angle_coeff @angle:CW_CT_HC 35.0 109.5 # jtr: HID HB-CB-CG - angle_coeff @angle:CW_CT_S~ 50. 114.7 # wlj - angle_coeff @angle:CW_CV_C! 70. 125.7 # " - angle_coeff @angle:CW_CV_NB__1 70. 111.0 # wlj " " " - angle_coeff @angle:CW_CV_NB__2 70. 108.7 # wlj 6/13 - angle_coeff @angle:CW_CW_NA 70. 120.0 # - angle_coeff @angle:CW_CW_NB 70. 120.0 # - angle_coeff @angle:CW_C~_O~ 80. 120.4 # bhap, copy from CA-C -O rcr HIVRT - angle_coeff @angle:CW_NA_CR 70. 109.8 # wlj " " " - angle_coeff @angle:CW_NA_CT 70. 124.00 # wlj - angle_coeff @angle:CW_NA_CW 70. 109.8 # wlj " " " " - angle_coeff @angle:CW_NA_H~ 35. 124.00 # JT-R 2014/04 changed back from 129.2 wlj 6/13 - angle_coeff @angle:CW_NB_NA 70. 104.1 # " - angle_coeff @angle:CW_NS_CT 70. 124.00 # MKD synonym for CW-NA-CT - angle_coeff @angle:CW_NS_CW 70. 109.8 # MKD synonym for CW-NA-CW - angle_coeff @angle:CW_NX_C! 63. 125.2 # MKD synonym for C!-NA-CW - angle_coeff @angle:CW_NX_CW 70. 109.8 # MKD synonym for CW-NA-CW - angle_coeff @angle:CW_N~_H~ 35. 119.8 # wlj - angle_coeff @angle:CW_OA_CW 70. 107.4 # JT-R 2014/04 furan MP2/aug-cc-pVTZ was 70,106.5 wlj - angle_coeff @angle:CW_OA_NB 70. 108.9 # " - angle_coeff @angle:CW_OS_CB 70. 106.5 # wlj furan - angle_coeff @angle:CW_OS_DM 10.0 125. # wlj - angle_coeff @angle:CW_S~_CB 74. 97.0 # wlj - angle_coeff @angle:CW_S~_CW 74. 97.0 # wlj - angle_coeff @angle:CW_S~_DM 10.0 130. # wlj - angle_coeff @angle:CX_CT_CT 63.0 114.0 # jtr: HIP CA-CB-CG - angle_coeff @angle:CX_CT_HC 35.0 109.5 # jtr: HIP HB-CB-CG - angle_coeff @angle:CX_CX_NA 70. 106.3 # jtr - copy from CV-CW-NA for HIP - angle_coeff @angle:CX_NA_CR 70. 109.8 # jtr - copy from CW-NA-CR for HIP - angle_coeff @angle:CX_NA_H~ 35. 124.00 # jtr HIP - angle_coeff @angle:CY_CM_HC 35. 135.0 # wlj - angle_coeff @angle:CY_CT_HC 37.5 110.7 # " - angle_coeff @angle:CY_CW_OA 70. 116.6 # JT-R 2014/04 MP2/aug-cc-pVTZ - changed from 12.16 wlj - angle_coeff @angle:CY_CY_CA 37.5 121.3 # " - angle_coeff @angle:CY_CY_CP 37.5 121.3 # " - angle_coeff @angle:CY_CY_CT 37.5 117.2 # " - angle_coeff @angle:CY_CY_CY 30.0 83.0 # " - angle_coeff @angle:CY_CY_CZ 65. 120.0 # wlj 6/23 - angle_coeff @angle:CY_CY_C^ 63. 85.0 # " - angle_coeff @angle:CY_CY_HC 37.5 117.2 # cyclopropanes - wlj 10/97 - angle_coeff @angle:CY_CY_NT 37.5 117.2 # nev, copy from CY-CY-CT rcr HIVRT - angle_coeff @angle:CY_CY_N^ 80. 89.0 # small rings - wlj - angle_coeff @angle:CY_CY_N~ 37.5 126.0 # " - angle_coeff @angle:CY_CY_O^ 50. 90.0 # " - angle_coeff @angle:CY_CY_S~ 55. 128.0 # " - angle_coeff @angle:CY_CZ_CZ 150. 180.0 # " - angle_coeff @angle:CY_C^_O~ 80. 134.0 # " - angle_coeff @angle:CY_N^_CT 50. 126.0 # " - angle_coeff @angle:CY_N^_C^ 50. 94.0 # " - angle_coeff @angle:CY_N~_C~ 55. 128.0 # " - angle_coeff @angle:CY_N~_H~ 40. 113.0 # " - angle_coeff @angle:CY_O^_CY 60. 90.0 # " - angle_coeff @angle:CY_S~_CT 62. 94.0 # " - angle_coeff @angle:CZ_C=_HC 35. 120.0 # wlj - angle_coeff @angle:CZ_CM_HC 35. 120.0 # wlj - angle_coeff @angle:CZ_CY_HC 35. 116.0 # " - angle_coeff @angle:CZ_C~_O~ 80. 123.0 # - angle_coeff @angle:CZ_S~_CT 65. 100.0 # wlj 9/06 - angle_coeff @angle:C^_N^_CT 55. 127.0 # " - angle_coeff @angle:Cl_CM_HC 60. 114.0 # wlj - angle_coeff @angle:Cl_CT_Cl 78. 111.7 # " Tet 31, 1971 (75) - angle_coeff @angle:Cl_Si_CT 35. 110.5 # wlj - angle_coeff @angle:C|_C=_CM 70. 124.0 # wlj - angle_coeff @angle:C|_C=_CT 70. 124.0 # wlj - angle_coeff @angle:C|_C=_HC 35. 120.0 # wlj - angle_coeff @angle:C|_C|_C= 70. 124.0 # wlj - angle_coeff @angle:C|_C|_CT 70. 124.0 # wlj - angle_coeff @angle:C|_C|_CZ 70. 124.0 # wlj - angle_coeff @angle:C|_C|_C| 70. 124.0 # wlj - angle_coeff @angle:C|_C|_HC 35. 120.0 # wlj - angle_coeff @angle:C~_C2_C2 63.0 112.4 # GLU - angle_coeff @angle:C~_C2_CH 63.0 112.4 # ASP - angle_coeff @angle:C~_C2_NT 80.0 111.2 # GLY JCP 76, 1439 - angle_coeff @angle:C~_C2_N~ 80.0 110.3 # GLY WORK DONE ON 6/23/82 - angle_coeff @angle:C~_CA_CA 85. 120. # TYR(OL) - angle_coeff @angle:C~_CA_CT 70. 119.7 # wlj - angle_coeff @angle:C~_CA_HA 35. 120.0 # - angle_coeff @angle:C~_CA_NC 70. 120.0 # wlj - angle_coeff @angle:C~_CB_CB 85. 119.2 # GUA - angle_coeff @angle:C~_CB_CW 70. 130. # wlj - angle_coeff @angle:C~_CB_NB 70. 130. # GUA - angle_coeff @angle:C~_CB_NC 70. 120.0 # wlj - angle_coeff @angle:C~_CD_CD 85. 120. # TYR(OL) - angle_coeff @angle:C~_CH_C2 63.0 111.1 # AA - angle_coeff @angle:C~_CH_C3 63.0 111.1 # ALA - angle_coeff @angle:C~_CH_CH 63.0 111.1 # ILE - angle_coeff @angle:C~_CH_NT 80.0 109.7 # AA - angle_coeff @angle:C~_CH_N~ 63.0 110.1 # AA WORK DONE ON 6/23/82 - angle_coeff @angle:C~_CJ_CJ 85. 120.7 # URA - angle_coeff @angle:C~_CM_C3 85. 119.7 # THY - angle_coeff @angle:C~_CM_CJ 85. 120.7 # THY - angle_coeff @angle:C~_CM_CM 85. 120.7 # - angle_coeff @angle:C~_CM_CT 70. 119.7 # - angle_coeff @angle:C~_CM_CY 70. 119.7 # hept, copy from C -CM-CT rcr HIVRT - angle_coeff @angle:C~_CM_F~ 80. 121.5 # wlj - angle_coeff @angle:C~_CM_HA 35. 119.7 # - angle_coeff @angle:C~_CM_HC 35. 119.7 # - angle_coeff @angle:C~_CS_CW 70. 130. # wlj - angle_coeff @angle:C~_CT_Br 69. 109.8 # wlj - angle_coeff @angle:C~_CT_C2 63. 111.1 # Added DSM (from C3-CT-C ) - angle_coeff @angle:C~_CT_CT 63.0 111.1 # AA - angle_coeff @angle:C~_CT_Cl 69. 109.8 # wlj - angle_coeff @angle:C~_CT_C~ 63.0 111.1 # lac, copy from C -CT-CT rcr HIVRT - angle_coeff @angle:C~_CT_F~ 50. 109.5 # bhap, copy from CT-CT-F rcr HIVRT - angle_coeff @angle:C~_CT_HC 35. 109.5 # - angle_coeff @angle:C~_CT_N3 80.0 111.2 # Amino terminal residues - angle_coeff @angle:C~_CT_NC 63.0 110.1 # wlj - angle_coeff @angle:C~_CT_NE 70. 102.8 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:C~_CT_NT 80.0 111.2 # wlj - angle_coeff @angle:C~_CT_N~ 63.0 110.1 # AA WORK DONE ON 6/23/82 - angle_coeff @angle:C~_CT_OS 50. 109.5 # lac, copy from CT-CT-OS rcr HIVRT - angle_coeff @angle:C~_CV_CB 85. 119.2 # wlj - angle_coeff @angle:C~_CV_NB 70. 130. # GUA - angle_coeff @angle:C~_CW_CS 85. 120. # bhap, copy from C -CA-CA rcr HIVRT - angle_coeff @angle:C~_CW_NA 85. 120. # bhap, copy from C -CA-CA rcr HIVRT - angle_coeff @angle:C~_CZ_CZ 160. 180. # wlj - angle_coeff @angle:C~_CZ_NZ 150. 180. # wlj - angle_coeff @angle:C~_C~_N~ 70. 116.6 # (JP 1-5-91) SKF8 - angle_coeff @angle:C~_C~_O~ 80. 121.4 # ketone (JP 1-5-91) SKF8 - angle_coeff @angle:C~_N=_C= 70. 120.5 # imine - check - angle_coeff @angle:C~_NA_C! 70. 126.6 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C~_NA_CA 70. 125.2 # GUA - angle_coeff @angle:C~_NA_CM 70. 121.6 # copy from above for CytH+ (jtr 5-14-91) - angle_coeff @angle:C~_NA_C~ 70. 126.4 # URA - angle_coeff @angle:C~_NA_H~ 35. 116.8 # GUA,URA(2) - angle_coeff @angle:C~_NC_C= 70. 120.5 # CYT - angle_coeff @angle:C~_NC_CA 70. 120.5 # CYT - angle_coeff @angle:C~_NC_CT 70. 120.5 # imine - check - angle_coeff @angle:C~_NE_C~ 70. 112.1 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:C~_NM_CT 50. 121.9 # - angle_coeff @angle:C~_NT_CT 63.0 111.1 # bhap, copy from C -CT-CT rcr HIVRT - angle_coeff @angle:C~_NZ_NZ 100. 180.0 # wlj diazo - angle_coeff @angle:C~_N~_C2 50. 121.9 # PRO(OL) - angle_coeff @angle:C~_N~_C3 50. 121.9 # TEST!!!!!!!! - angle_coeff @angle:C~_N~_CA 50. 121.9 # wlj - angle_coeff @angle:C~_N~_CH 50. 121.9 # AA(OL) - angle_coeff @angle:C~_N~_CQ 70. 125.2 # wlj - angle_coeff @angle:C~_N~_CT 50. 121.9 # - angle_coeff @angle:C~_N~_C~ 70. 126.4 # wlj - angle_coeff @angle:C~_N~_DM 10.0 109.5 # wlj - angle_coeff @angle:C~_N~_H2 35. 120. # GLN,ASN ** - angle_coeff @angle:C~_N~_H~ 35. 119.8 # AA(OL) - angle_coeff @angle:C~_N~_OH 46. 115.7 # wlj - angle_coeff @angle:C~_N~_OS 70. 108.6 # " - angle_coeff @angle:C~_N~_S~ 70. 112. # wlj - angle_coeff @angle:C~_N~_Zn 20. 126. # Merz, JACS 113, 8262 (1991) - angle_coeff @angle:C~_N§_CH 70. 117.6 # URA,CYT - angle_coeff @angle:C~_N§_CJ 70. 121.6 # URA,CYT - angle_coeff @angle:C~_N§_CM 70. 121.6 # - angle_coeff @angle:C~_N§_CO 70. 117.6 # jtr 12/11/01 - angle_coeff @angle:C~_N§_CT 70. 117.6 # - angle_coeff @angle:C~_N§_H~ 35. 119.2 # - angle_coeff @angle:C~_OH_HO 35. 113.0 # TYR(PHENOL) HARMONY MEOH - angle_coeff @angle:C~_OS_C2 83. 116.9 # - angle_coeff @angle:C~_OS_C3 83. 116.9 # - angle_coeff @angle:C~_OS_CA 83. 116.9 # wlj - angle_coeff @angle:C~_OS_CH 83. 116.9 # from FK506 C -OS-CZ for SKF8 - angle_coeff @angle:C~_OS_CT 83. 116.9 # " - angle_coeff @angle:C~_O~_DM 35. 113.0 # - angle_coeff @angle:C°_CM_CA 80. 122.0 # wlj 9/06 - angle_coeff @angle:C°_CM_CT 80. 122.0 # wlj 9/06 - angle_coeff @angle:C°_CM_F~ 80. 125.0 # wlj 9/06 - angle_coeff @angle:C°_CM_HC 40. 121.0 # wlj 9/06 - angle_coeff @angle:D3_D3_D3 33. 120.00 # JZV - angle_coeff @angle:D3_D3_DM 33. 120.00 # JZV - angle_coeff @angle:D3_DM_D3 33. 109.47 # JZV - angle_coeff @angle:DM_Br_DM 33. 109.47 # wlj - angle_coeff @angle:DM_C=_C= 2. 90.0 # wlj - angle_coeff @angle:DM_C=_CM 2. 90.0 # wlj - angle_coeff @angle:DM_C=_HC 10. 90.0 # wlj - angle_coeff @angle:DM_CM_C= 2. 90.0 # wlj - angle_coeff @angle:DM_CM_CM 2. 90.0 # wlj - angle_coeff @angle:DM_CM_HC 10. 90.0 # wlj - angle_coeff @angle:DM_CZ_CA 5. 90.0 # wlj - angle_coeff @angle:DM_CZ_CZ 5. 90.0 # wlj - angle_coeff @angle:DM_CZ_HC 5. 90.0 # wlj - angle_coeff @angle:DM_Cl_DM 33. 109.47 # wlj - angle_coeff @angle:DM_D3_DM 33. 120.00 # JZV - angle_coeff @angle:DM_DM_Br 10. 180.0 # wlj - angle_coeff @angle:DM_DM_Cl 10. 180.0 # wlj - angle_coeff @angle:DM_DM_D3 33. 109.47 # JZV - angle_coeff @angle:DM_DM_DM 33. 109.47 # wlj - angle_coeff @angle:DM_DM_F~ 10. 180.0 # wlj - angle_coeff @angle:DM_DM_I~ 10. 180.0 # wlj - angle_coeff @angle:DM_F~_DM 33. 109.47 # wlj - angle_coeff @angle:DM_HA_DM 33. 109.47 # wlj - angle_coeff @angle:DM_HC_DM 33. 109.47 # wlj - angle_coeff @angle:DM_HC_HC 0. 109.47 # wlj - angle_coeff @angle:DM_HO_DM 33. 109.47 # wlj - angle_coeff @angle:DM_HS_DM 33. 109.47 # wlj - angle_coeff @angle:DM_H~_DM 33. 109.47 # wlj - angle_coeff @angle:DM_H~_NT 10. 109.5 # wlj - angle_coeff @angle:DM_I~_DM 33. 109.47 # wlj - angle_coeff @angle:DM_N3_CA 10.0 100. # wlj - angle_coeff @angle:DM_N3_CR 10.0 100. # wlj - angle_coeff @angle:DM_N3_CT 10.0 100. # wlj - angle_coeff @angle:DM_NT_H~ 10.0 100. # wlj - angle_coeff @angle:DM_N~_H~ 10.0 100. # wlj - angle_coeff @angle:DM_OH_DM 5. 109.47 # wlj - angle_coeff @angle:DM_ON_DM 10.0 109.5 # wlj - angle_coeff @angle:DM_OS_DM 5. 109.47 # wlj - angle_coeff @angle:DM_O~_DM 10. 117.0 # - angle_coeff @angle:DM_SH_DM 5. 109.47 # wlj - angle_coeff @angle:DM_S~_DM 5. 109.47 # wlj - angle_coeff @angle:F~_CF_F~ 77. 109.1 # wlj - angle_coeff @angle:F~_CM_F~ 80. 108.0 # wlj - angle_coeff @angle:F~_CM_HC 50. 112.0 # wlj - angle_coeff @angle:F~_CT_F~ 77. 109.1 # PAK F-CT-F (emd 5-09-94) - angle_coeff @angle:F~_C~_CT 80. 111.0 # wlj - angle_coeff @angle:F~_C~_O~ 80. 121.0 # wlj - angle_coeff @angle:F~_Si_CT 35. 110.5 # wlj - angle_coeff @angle:H2_N2_H2 35. 120. # ADE,CYT,GUA,GLN,ASN,ARG - angle_coeff @angle:H3_N2_H3 35. 120. # ADE,CYT,GUA,GLN,ASN,ARG - angle_coeff @angle:H3_N3_H3 35. 109.5 # LYS - angle_coeff @angle:H3_N~_H3 35. 120. # ADE,CYT,GUA,GLN,ASN ** - angle_coeff @angle:H4_CW_NA 35. 120.0 # - angle_coeff @angle:H5_CQ_NC 35. 115.45 # - angle_coeff @angle:HA_CA_CW 35. 126.9 # wlj - pyrrole - angle_coeff @angle:HA_CA_DM 2.0 90. # dummy - angle_coeff @angle:HA_CA_NA 35. 120.0 # - angle_coeff @angle:HA_CA_NB 35. 119.1 # Added DSM (from HC-CM-NA) - angle_coeff @angle:HA_CK_NA 35. 120.0 # wlj - angle_coeff @angle:HA_CK_NB 35. 120.0 # wlj - angle_coeff @angle:HA_CK_N§ 35. 120.0 # - angle_coeff @angle:HA_CM_NA 35. 120.0 # - angle_coeff @angle:HA_CQ_NC 35. 115.45 # - angle_coeff @angle:HA_CR_NA 35. 120.0 # - angle_coeff @angle:HA_CR_NB 35. 120.0 # - angle_coeff @angle:HA_CR_OA 35. 117.0 # " - angle_coeff @angle:HA_CS_CU 35. 128.5 # MKD MP2(full)/6-311G(d,p) - new pyrazole - angle_coeff @angle:HA_CU_CS 35. 129.2 # MKD MP2(full)/6-311G(d,p) - new pyrazole - angle_coeff @angle:HA_CV_CW 35. 128.2 # wlj - angle_coeff @angle:HA_CV_NB 35. 121.7 # wlj 6/13 - angle_coeff @angle:HA_CW_C= 35. 130.7 # wlj - angle_coeff @angle:HA_CW_CA 35. 130.7 # wlj - angle_coeff @angle:HA_CW_CV 35. 132.0 # wlj - imidazole & triazole - angle_coeff @angle:HA_CW_NA 35. 121.6 # wlj - angle_coeff @angle:HA_CX_CX 35. 130.7 # jtr - copy from HA-CW-CV for HIP - angle_coeff @angle:HA_CX_NA 35. 120.0 # jtr: HIP HD2-CD2-NE2 - angle_coeff @angle:HC_C=_C! 35. 119.9 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:HC_C=_CW 35. 122.0 # wlj - angle_coeff @angle:HC_CM_HC 35. 117.0 # wlj - angle_coeff @angle:HC_CM_NA 35. 119.1 # copy from above for CytH+ (jtr 5-14-91) - angle_coeff @angle:HC_CM_N§ 35. 119.1 # - angle_coeff @angle:HC_CO_HC 33. 109.5 # " : HC-CT-HC - wd 6/95 - angle_coeff @angle:HC_CO_N§ 35. 109.5 # - angle_coeff @angle:HC_CS_CB 35. 126.8 # - angle_coeff @angle:HC_CS_CW 35. 126.8 # - angle_coeff @angle:HC_CT_Br 51. 107.6 # wlj - angle_coeff @angle:HC_CT_C+ 35.0 105.0 # wlj - angle_coeff @angle:HC_CT_C2 35. 109.5 # Added DSM (from C -CT-HC) - angle_coeff @angle:HC_CT_CQ 35. 109.5 # MKD synonym for HC-CT-CA - angle_coeff @angle:HC_CT_CU 35. 110.3 # MKD MP2(full)/6-311G(d,p) - 3-methylisoxazole - angle_coeff @angle:HC_CT_CZ 35. 108.5 # wlj - angle_coeff @angle:HC_CT_Cl 51. 107.6 # " see also JACS 121,9198 - angle_coeff @angle:HC_CT_F~ 40. 107.0 # wlj - angle_coeff @angle:HC_CT_HC 33. 107.8 # CHARMM 22 - angle_coeff @angle:HC_CT_I~ 75. 111.0 # wlj - angle_coeff @angle:HC_CT_N2 35. 109.5 # - angle_coeff @angle:HC_CT_N3 35. 109.5 # - angle_coeff @angle:HC_CT_NA 35. 109.5 # copy from above for CytH+ (jtr 5-14-91) - angle_coeff @angle:HC_CT_NC 35. 109.5 # - angle_coeff @angle:HC_CT_NE 35. 109.5 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:HC_CT_NM 35. 109.5 # - angle_coeff @angle:HC_CT_NO 35. 105.0 # wlj nitro - angle_coeff @angle:HC_CT_NT 35. 109.5 # JACS 115, 9620 (93) - angle_coeff @angle:HC_CT_NY 35. 109.5 # jtr: neutral ARG - angle_coeff @angle:HC_CT_NZ 35. 108.5 # wlj 10/04 isonitrile - angle_coeff @angle:HC_CT_N~ 35. 109.5 # - angle_coeff @angle:HC_CT_N§ 35. 109.5 # jtr (12/7/01) - angle_coeff @angle:HC_CT_OH 35. 109.5 # - angle_coeff @angle:HC_CT_OS 35.0 109.5 # SUG - angle_coeff @angle:HC_CT_P+ 41. 109.5 # " - angle_coeff @angle:HC_CT_P~ 41. 109.5 # wlj 11/95 MM3 based JACS 114, 8536 (92) - angle_coeff @angle:HC_CT_SH 35. 109.5 # - angle_coeff @angle:HC_CT_S~ 35. 109.5 # - angle_coeff @angle:HC_CY_CA 35. 114.0 # " - angle_coeff @angle:HC_CY_CP 35. 114.0 # " - angle_coeff @angle:HC_CY_CT 35. 114.3 # " - angle_coeff @angle:HC_CY_C^ 37.5 110.0 # " - angle_coeff @angle:HC_CY_HC 35. 114.3 # " - angle_coeff @angle:HC_CY_NT 35. 114.3 # nev, copy from HC-CY-CT rcr HIVRT - angle_coeff @angle:HC_CY_N^ 35. 111.0 # " - angle_coeff @angle:HC_CY_N~ 35. 108.0 # " - angle_coeff @angle:HC_CY_O^__1 37.5 114.0 # " - angle_coeff @angle:HC_CY_O^__2 37.5 117.2 # " - angle_coeff @angle:HC_CY_S~ 37.5 108.0 # " - angle_coeff @angle:HC_CZ_CZ 112. 180. # do 1/99 - JPOC, 9, 191(1996) - angle_coeff @angle:HC_C~_HC 35. 115.0 # wlj check - angle_coeff @angle:HC_C~_N~ 40. 114. # wlj - angle_coeff @angle:HC_C~_OH 40. 115. # " - angle_coeff @angle:HC_C~_OS 40. 115. # " - angle_coeff @angle:HO_OH_DM 10.0 109.47 # wlj - angle_coeff @angle:HO_OH_P~ 55.0 108.5 # SUG(OL) - angle_coeff @angle:HO_OH_Zn 100. 126. # - angle_coeff @angle:HS_SH_HS 35. 92.07 # - angle_coeff @angle:HS_SH_LP 150. 96.7 # - angle_coeff @angle:H~_N2_CR 35. 120. # MKD MP2(full)/aug-ccpVTZ - aminoimidazol - angle_coeff @angle:H~_N2_H~ 35. 120. # MKD MP2(full)/aug-ccpVTZ - aminoimidazol, changed from 113.0 - angle_coeff @angle:H~_N3_H~ 43.6 109.5 # wlj - angle_coeff @angle:H~_NE_CT 35. 123.2 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:H~_NE_C~ 35. 112.5 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:H~_NT_H~ 43.6 106.4 # wlj MM3 based - angle_coeff @angle:H~_NY_H~ 43.6 106.4 # jtr: neutral ARG - angle_coeff @angle:H~_N~_H~ 35. 120. # ADE,CYT,GUA,GLN,ASN ** - angle_coeff @angle:H~_N~_OH 35. 110.2 # wlj - angle_coeff @angle:H~_N~_SY 100.0 111.0 # - angle_coeff @angle:H~_Si_CA 30. 110.0 # wlj - angle_coeff @angle:H~_Si_CT 28. 110.5 # wlj fit to expt - angle_coeff @angle:H~_Si_H~ 33. 109.0 # wlj fit to expt - angle_coeff @angle:H~_Si_OH 35. 111.0 # wlj - angle_coeff @angle:H~_Si_OS 35. 111.0 # wlj - angle_coeff @angle:H~_Si_Si 25. 110.5 # wlj - angle_coeff @angle:I~_Si_CT 35. 110.5 # wlj - angle_coeff @angle:LP_N=_C! 150.0 120.0 # - angle_coeff @angle:LP_N=_C= 150.0 120.0 # - angle_coeff @angle:LP_N=_CA 150.0 120.0 # - angle_coeff @angle:LP_N=_CM 150.0 120.0 # - angle_coeff @angle:LP_N=_N= 150.0 120.0 # - angle_coeff @angle:LP_NB_CP 150.0 128.0 # - angle_coeff @angle:LP_NB_CR 150.0 128.0 # - angle_coeff @angle:LP_NB_CU 150.0 128.0 # - angle_coeff @angle:LP_NB_CV 150.0 128.0 # - angle_coeff @angle:LP_NB_NH 150.0 128.0 # - angle_coeff @angle:LP_NB_NS 150.0 128.0 # - angle_coeff @angle:LP_NB_NX 150.0 128.0 # - angle_coeff @angle:LP_NB_OA 150.0 128.0 # - angle_coeff @angle:LP_NB_SA 150.0 128.0 # - angle_coeff @angle:LP_NC_C! 150.0 120.0 # - angle_coeff @angle:LP_NC_C= 150.0 120.0 # - angle_coeff @angle:LP_NC_CA 150.0 120.0 # wlj 7/14 - angle_coeff @angle:LP_NC_CB 150.0 120.0 # - angle_coeff @angle:LP_NC_CM 150.0 120.0 # - angle_coeff @angle:LP_NC_CQ 150.0 120.0 # - angle_coeff @angle:LP_NC_CT 150.0 120.0 # - angle_coeff @angle:LP_NC_CZ 150.0 120.0 # - angle_coeff @angle:LP_NC_C° 150.0 120.0 # - angle_coeff @angle:LP_NC_H~ 150.0 120.0 # - angle_coeff @angle:LP_NC_NC 150.0 120.0 # - angle_coeff @angle:LP_NC_OH 150.0 120.0 # - angle_coeff @angle:LP_NC_OS 150.0 120.0 # - angle_coeff @angle:LP_NC_S~ 150.0 120.0 # - angle_coeff @angle:LP_NZ_CZ 150.0 180.0 # - angle_coeff @angle:LP_OA_CB 150.0 126.0 # - angle_coeff @angle:LP_OA_CR 150.0 126.0 # - angle_coeff @angle:LP_OA_CW 150.0 126.0 # - angle_coeff @angle:LP_OA_NB 150.0 126.0 # - angle_coeff @angle:LP_SA_CB 150.0 134.0 # - angle_coeff @angle:LP_SA_CP 150.0 134.0 # - angle_coeff @angle:LP_SA_CR 150.0 134.0 # - angle_coeff @angle:LP_SA_NB 150.0 134.0 # - angle_coeff @angle:LP_SH_LP 10. 160.0 # - angle_coeff @angle:LP_S~_LP 10. 160.0 # - angle_coeff @angle:LP_S~_S~ 150. 96.7 # - angle_coeff @angle:N2_CA_N2 70. 120. # ARG(OL) - angle_coeff @angle:N2_CA_NA 70. 116.0 # GUA - angle_coeff @angle:N2_CA_NC 70. 119.3 # ADE,GUA - angle_coeff @angle:N2_CQ_NC 70. 119.3 # wlj - angle_coeff @angle:N2_CQ_N~ 70. 116.0 # wlj - angle_coeff @angle:N2_CR_NA 70. 126.65 # MKD MP2(full)/aug-ccpVTZ - aminoimidazol - angle_coeff @angle:N2_CZ_NZ 150. 180. # wlj - angle_coeff @angle:N=_C=_HC 35. 120.0 # wlj imine check - angle_coeff @angle:N=_C~_HC 35. 116.0 # wlj imine - check - angle_coeff @angle:NA_C!_CA 63. 119.8 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:NA_C!_NA 63. 115.7 # MKD MP2(full)/6-311G(d,p) new only give NA-C!-NX in paper? - angle_coeff @angle:NA_C!_NC 63. 116.2 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:NA_CA_NB 70. 123.3 # Added DSM (from NA-CA-NC) - angle_coeff @angle:NA_CA_NC 70. 123.3 # GUA - angle_coeff @angle:NA_CB_CS 70. 107.7 # wlj/ah - angle_coeff @angle:NA_CB_NC 70. 126.2 # wlj - angle_coeff @angle:NA_CK_H5 35. 123.05 # - angle_coeff @angle:NA_CK_NB 70. 113.9 # wlj - angle_coeff @angle:NA_CM_CT 70. 120. # hept, copy from PHE(OL) rcr HIVRT - angle_coeff @angle:NA_CM_H4 35. 119.1 # - angle_coeff @angle:NA_CM_NC 70. 123.3 # GUA - angle_coeff @angle:NA_CM_N~ 70. 120.0 # wlj - angle_coeff @angle:NA_CM_OS 70. 120. # hept, copy from CA-CA-OS rcr HIVRT - angle_coeff @angle:NA_CP_NA 70. 110.75 # HISP(OL) - angle_coeff @angle:NA_CP_NB 70. 111.6 # HIS(OL) - angle_coeff @angle:NA_CR_CA 70. 125.0 # wlj - angle_coeff @angle:NA_CR_CT 70. 125.0 # wlj - angle_coeff @angle:NA_CR_NA 70. 106.7 # MKD MP2(full)/aug-ccpVTZ - aminoimidazol,HIP - angle_coeff @angle:NA_CR_NB__1 70. 110.5 # MKD MP2(full)/6-311G(d,p) changed from 120.0 - angle_coeff @angle:NA_CR_NB__2 70. 114.0 # wlj ai purine 6/14 - angle_coeff @angle:NA_CR_NB__3 70. 110.5 # MKD MP2(full)/6-311G(d,p) changed from 120.0 - angle_coeff @angle:NA_CR_NC 70. 126.2 # wlj - angle_coeff @angle:NA_CR_SY 70. 120. # wlj - angle_coeff @angle:NA_CT_C~ 63. 109.6 # MKD MP2/6-311G(d,p) - angle_coeff @angle:NA_CW_CS 70. 107.7 # wlj/nm - angle_coeff @angle:NA_CW_NT 60. 121.5 # JT-R 2014/04 amino pyrrole MP2/aug-cc-pVTZ - angle_coeff @angle:NA_CW_OH 65. 122.0 # JT-R 2014/04 hydroxy pyrrole MP2/aug-cc-pVTZ - angle_coeff @angle:NA_CW_OS 60. 120.0 # JT-R 2014/04 methoxy pyrrole MP2/aug-cc-pVTZ - angle_coeff @angle:NA_CW_SH 65. 122.0 # JT-R 2014/04 thiol pyrrole MP2/aug-cc-pVTZ - angle_coeff @angle:NA_CW_S~ 65. 122.0 # JT-R 2014/04 thiomethyl pyrrole MP2/aug-cc-pVTZ - angle_coeff @angle:NA_C~_NA 70. 118.6 # copy from above for CytH+ (jtr 5-14-91) - angle_coeff @angle:NA_C~_O~ 80. 120.6 # URA(2),GUA - angle_coeff @angle:NA_NB_DM 10.0 125. # wlj - angle_coeff @angle:NB_CB_N~ 70. 126.2 # wlj - angle_coeff @angle:NB_CK_H5 35. 123.05 # - angle_coeff @angle:NB_CR_CT 70. 125.0 # wlj - angle_coeff @angle:NB_CR_NB 70. 112.2 # MKD MP2(full)/6-311++G(d,p) - negatively charged tetrazole - angle_coeff @angle:NB_CR_NT 70. 126.1 # wlj - angle_coeff @angle:NB_CR_N~ 70. 126.2 # wlj - angle_coeff @angle:NB_CR_OA 70. 115.0 # JT-R oxatriazoles - angle_coeff @angle:NB_CR_OS 70. 115.0 # " - angle_coeff @angle:NB_CR_SA 70. 115.0 # " - angle_coeff @angle:NB_CR_SY 70. 120. # wlj - angle_coeff @angle:NB_CR_S~__1 70. 113.6 # wlj - angle_coeff @angle:NB_CR_S~__2 70. 115.0 # " - angle_coeff @angle:NB_CR_S~__3 70. 113.6 # wlj - angle_coeff @angle:NB_CU_CS 70. 111.9 # " - angle_coeff @angle:NB_CU_CT 70. 118.9 # " - angle_coeff @angle:NB_CU_CZ 70. 118.9 # - angle_coeff @angle:NB_CU_HA 35. 118.9 # " - angle_coeff @angle:NB_CV_CT 70. 124.5 # wlj - angle_coeff @angle:NB_CW_CS 70. 111.9 # " - angle_coeff @angle:NB_CW_CT 70. 118.9 # " - angle_coeff @angle:NB_NA_CA 70. 118.4 # " - angle_coeff @angle:NB_NA_CT 70. 118.4 # " - angle_coeff @angle:NB_NA_CW__1 56. 113.1 # " - angle_coeff @angle:NB_NA_CW__2 56. 111.4 # wlj 6/13 - angle_coeff @angle:NB_NA_H~ 56. 119.3 # " wlj 6/13 - angle_coeff @angle:NB_NB_DM 10.0 125. # wlj - angle_coeff @angle:NB_NB_NA 70. 107.0 # wlj 6/13 - angle_coeff @angle:NB_NB_NB 70. 109.4 # MKD MP2(full)/6-311++G(d,p) - negatively charged tetrazole - angle_coeff @angle:NB_NB_OA 70. 110.0 # JT-R oxatriazoles - angle_coeff @angle:NB_NB_SA 70. 114.0 # JT-R thiatriazole - angle_coeff @angle:NB_NX_CW 56. 113.1 # MKD synonym for NB-NA-CW - angle_coeff @angle:NB_OA_CR 70. 101.3 # JT-R oxatriazoles - angle_coeff @angle:NB_OA_NB 70. 103.4 # JT-R oxatriazole - angle_coeff @angle:NB_OS_CR 70. 101.3 # JT-R oxatriazoles - angle_coeff @angle:NB_OS_DM 10.0 125. # wlj - angle_coeff @angle:NB_SA_NB 70. 87.6 # JT-R thiatriazole - angle_coeff @angle:NB_S~_DM 10.0 130. # wlj - angle_coeff @angle:NC_C!_NC 70. 126.3 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:NC_CA_CT 70. 116.0 # wlj - angle_coeff @angle:NC_CA_CY 70. 116.0 # copy of above for cpr-pyridine JT-R 2014/04 - angle_coeff @angle:NC_CA_Cl 75. 120.0 # nev, copy from CA-CA-Cl rcr HIVRT - angle_coeff @angle:NC_CA_HA 35. 116.0 # wlj 12/96 based on pyridine - angle_coeff @angle:NC_CA_NT 70. 116.0 # nev, copy from NC-CA-CT rcr HIVRT - angle_coeff @angle:NC_CA_NY 70. 124.1 # jtr: neutral ARG - angle_coeff @angle:NC_CA_N~ 70. 118.0 # wlj 6/14 ai - angle_coeff @angle:NC_CA_OH 70. 120. # wlj - angle_coeff @angle:NC_CA_OS 70. 120.0 # MKD MP2(full)/6-311G(d,p) - angle_coeff @angle:NC_CA_SH 70. 117.0 # JT-R 2014/04 thiol pyridine MP2/aug-cc-pVTZ - angle_coeff @angle:NC_CA_S~ 70. 117.0 # JT-R 2014/04 thiomethyl pyridine MP2/aug-cc-pVTZ - angle_coeff @angle:NC_CI_NC 70. 129.1 # ADE - angle_coeff @angle:NC_CM_N~ 70. 118.0 # wlj 6/14 ai - angle_coeff @angle:NC_CQ_CT 70. 115.5 # wlj - angle_coeff @angle:NC_CQ_NC 70. 129.1 # - angle_coeff @angle:NC_C~_HC__1 35. 122.0 # wlj - angle_coeff @angle:NC_C~_HC__2 35. 116.0 # wlj imine - check - angle_coeff @angle:NC_C~_NA 70. 118.6 # - angle_coeff @angle:NC_C~_O~ 80. 122.5 # CYT - angle_coeff @angle:NC_NZ_NZ 100. 180.0 # wlj azide - angle_coeff @angle:NE_C~_NE 70. 105.8 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:NM_C~_O~ 80. 122.9 # - angle_coeff @angle:NO_ON_DM 10.0 109.5 # wlj - angle_coeff @angle:NS_CT_HC 35. 109.5 # MKD synonym for HC-CT-NA - angle_coeff @angle:NS_CW_HA 35. 121.6 # MKD synonym for NA-CW-HA - angle_coeff @angle:NT_CT_S~ 50. 114.7 # nev, copy from CT-CT-S rcr HIVRT - angle_coeff @angle:NT_C~_CT 70. 116.0 # nev, copy from CT-C -CT rcr HIVRT - angle_coeff @angle:NT_C~_CW 70. 116.0 # bhap, copy from CT-C -CT rcr HIVRT - angle_coeff @angle:NT_C~_O~ 80. 120.4 # nev, copy from CT-C -O rcr HIVRT - angle_coeff @angle:NT_NT_H~ 35.0 106.0 # wlj 1/14 - angle_coeff @angle:NT_SY_CT 62.0 102.0 # nev, copy from CT-SY-CT rcr HIVRT - angle_coeff @angle:NX_C!_CA 63. 119.8 # MKD synonym for NA-C!-CA - angle_coeff @angle:NX_C!_NA 63. 115.7 # MKD synonym for NA-C!-NA - angle_coeff @angle:NX_C!_NC 63. 116.2 # MKD synonym for NA-C!-NC - angle_coeff @angle:NX_CW_CS 70. 107.7 # MKD synonym for NA-CW-CS - angle_coeff @angle:NX_CW_HA 35. 121.6 # MKD synonym for HA-CW-NA - angle_coeff @angle:NY_CA_NY 70. 111.8 # jtr: neutral ARG - angle_coeff @angle:NZ_CZ_DM 10.0 90.0 # wlj - angle_coeff @angle:N^_CT_CT 80. 110.0 # " - angle_coeff @angle:N^_CT_C~ 80. 113.0 # " - angle_coeff @angle:N^_CT_HC 35. 109.5 # " - angle_coeff @angle:N^_CY_S~ 55. 109.0 # " - angle_coeff @angle:N^_C^_CY 70. 91.0 # " - angle_coeff @angle:N^_C^_O~ 80. 134.0 # " - angle_coeff @angle:N~_C=_NA 70. 116.0 # GUA - angle_coeff @angle:N~_C=_NC 70. 119.3 # ADE,GUA - angle_coeff @angle:N~_CA_HA 35. 119.1 # wlj - angle_coeff @angle:N~_CQ_NC 70. 123.3 # wlj - angle_coeff @angle:N~_CT_C2 80. 109.7 # Added DSM (from N -CT-C3) - angle_coeff @angle:N~_CT_OS 50. 109.5 # lac, copy from CT-CT-OS rcr HIVRT - angle_coeff @angle:N~_CY_C^ 70. 117.0 # " - angle_coeff @angle:N~_C~_N~ 70. 114.2 # copy from above for Urea (jtr 5-14-91) - angle_coeff @angle:N~_C~_O~ 80. 122.9 # AA(OL) - angle_coeff @angle:N~_C~_S= 70. 127.0 # wlj mod 9/08 - angle_coeff @angle:N~_OH_HO 49. 105.4 # wlj - angle_coeff @angle:N~_OS_CB 70. 104.5 # " - angle_coeff @angle:N~_SY_CA 100. 103.0 # - angle_coeff @angle:N~_SY_CT 100.0 103.0 # - angle_coeff @angle:N~_Zn_N~ 20. 109.5 # - angle_coeff @angle:N~_Zn_O~ 20. 109.5 # - angle_coeff @angle:N§_CB_NC 70. 126.2 # GUA,ADE - angle_coeff @angle:N§_CE_NB 70. 113.9 # ADE,GUA - angle_coeff @angle:N§_CH_OS 80.0 109.5 # SUG - angle_coeff @angle:N§_CK_H5 35. 123.05 # - angle_coeff @angle:N§_CK_NB 70. 113.9 # - angle_coeff @angle:N§_CM_CT 70. 120. # hept, copy from PHE(OL) rcr HIVRT - angle_coeff @angle:N§_CM_H4 35. 119.1 # jtr 12/11/01 - angle_coeff @angle:N§_CM_OS 70. 120. # hept, copy from CA-CA-OS rcr HIVRT - angle_coeff @angle:N§_CO_OS 50. 109.5 # jtr (12/7/01) - angle_coeff @angle:N§_CT_OS 50. 109.5 # - angle_coeff @angle:N§_C~_NA 70. 115.4 # URA - angle_coeff @angle:N§_C~_NC 70. 118.6 # CYT - angle_coeff @angle:N§_C~_O~ 80. 120.9 # URA,CYT - angle_coeff @angle:O2_C~_O2 80. 126.0 # GLU(OL) SCH JPC 79,2379 - angle_coeff @angle:O2_P~_O2 140.0 119.9 # SUG(OL) - angle_coeff @angle:O2_P~_OH 45.0 108.23 # SUG(OL) - angle_coeff @angle:O2_P~_OS 100.0 108.23 # SUG(OL) - angle_coeff @angle:OA_CW_C= 60. 117.1 # JT-R 2014/04 furan MP2/aug-cc-pVTZ - angle_coeff @angle:OA_CW_CM 60. 117.1 # JT-R 2014/04 furan MP2/aug-cc-pVTZ - angle_coeff @angle:OA_CW_CS 70. 109.8 # JT-R 2014/04 furan MP2/aug-cc-pVTZ was using 70,110.6 wlj - angle_coeff @angle:OA_CW_HA 35. 113.4 # wlj furan - angle_coeff @angle:OA_CW_NT 60. 116.8 # JT-R 2014/04 furan MP2/aug-cc-pVTZ - angle_coeff @angle:OA_CW_OH 60. 115.0 # JT-R 2014/04 furan MP2/aug-cc-pVTZ - angle_coeff @angle:OA_CW_OS 60. 115.9 # JT-R 2014/04 furan MP2/aug-cc-pVTZ - angle_coeff @angle:OA_CW_SH 60. 116.3 # JT-R 2014/04 furan MP2/aug-cc-pVTZ - angle_coeff @angle:OA_CW_S~ 60. 116.8 # JT-R 2014/04 furan MP2/aug-cc-pVTZ - angle_coeff @angle:OH_CO_HC 35.0 109.5 # " : HC-CT-OS - wd 6/95 Glucose - angle_coeff @angle:OH_CP_CS 65. 127.7 # JT-R 2014/04 hydroxy thiophene MP2/aug-cc-pVTZ was using 70,120.0 wlj - angle_coeff @angle:OH_CW_CS 65. 130.0 # JT-R 2014/04 hydroxy pyrrole MP2/aug-cc-pVTZ was using 70,120.0 wlj - angle_coeff @angle:OH_HO_DM 10.0 109.47 # wlj - angle_coeff @angle:OH_P~_OH 45.0 102.6 # SUG(OL) - angle_coeff @angle:OH_P~_OS 45.0 102.6 # SUG(OL) - angle_coeff @angle:OH_SY_CA 75.0 96.4 # - angle_coeff @angle:OH_SY_CT 75.0 96.4 # - angle_coeff @angle:ON_NO_ON 80. 125.0 # wlj nitro - angle_coeff @angle:ON_N~_ON 80. 120.0 # wlj nitrate anion - angle_coeff @angle:OS_B~_OS 92.6 104.5 # wlj - temp borate B3LYP - angle_coeff @angle:OS_CB_CB 70. 110.6 # wlj - angle_coeff @angle:OS_CM_HC 35. 114.5 # - angle_coeff @angle:OS_CO_CT 50. 109.5 # hexopyranoses : CT-CT-OS - wd 3/95 Glucose - angle_coeff @angle:OS_CO_HC 35.0 109.5 # " : HC-CT-OS - wd 6/95 Glucose - angle_coeff @angle:OS_CO_OH 92.6 111.55 # Ha,CarbRes 180,207(88)Merz,JCC 15,1019 (94) - angle_coeff @angle:OS_CO_OS 92.6 111.55 # ACETAL - wlj 2/93 - angle_coeff @angle:OS_CW_C= 70. 110.0 # wlj furan - angle_coeff @angle:OS_CW_CS 60. 130.0 # JT-R 2014/04 methoxy pyrrole MP2/aug-cc-pVTZ was using 70,110.6 wlj - angle_coeff @angle:OS_C~_CA 81. 111.4 # wlj - angle_coeff @angle:OS_C~_CT 81. 111.4 # " - angle_coeff @angle:OS_C~_N~ 81. 111.4 # bhap, copy from OS-C -CT rcr HIVRT - angle_coeff @angle:OS_P~_OS 45.0 102.6 # SUG(OL) - angle_coeff @angle:OS_SY_F~ 62.0 107.0 # - angle_coeff @angle:OS_SY_OY 62.0 107.0 # - angle_coeff @angle:OS_Si_OS 60. 110.0 # wlj - angle_coeff @angle:OU_U~_OU 150.0 180.0 # J Phys Chem 97, 5685 (1993) - angle_coeff @angle:OY_SY_CA 74. 107.2 # - angle_coeff @angle:OY_SY_CT 74.0 108.9 # - angle_coeff @angle:OY_SY_F~ 62.0 106.2 # wlj 9/19 - angle_coeff @angle:OY_SY_NT 74.0 108.9 # nev, copy from OY-SY-CT rcr HIVRT - angle_coeff @angle:OY_SY_N~ 120.0 107.0 # - angle_coeff @angle:OY_SY_OH 74.0 108.7 # - angle_coeff @angle:OY_SY_OY__1 104.0 123.0 # wlj 9/19 from MeSO2F - angle_coeff @angle:OY_SY_OY__2 104.0 119.0 # - angle_coeff @angle:OY_SZ_CT 74.0 107.0 # - angle_coeff @angle:OY_SZ_DM 10.0 90. # dummy - angle_coeff @angle:O~_C~_Br 75. 119.0 # wlj - angle_coeff @angle:O~_C~_Cl 75. 119.0 # wlj - angle_coeff @angle:O~_C~_HC 35. 123.0 # wlj - angle_coeff @angle:O~_C~_NE 70. 127.5 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:O~_C~_O2 80. 126.0 # adk - angle_coeff @angle:O~_C~_OH 80. 121.0 # RCOOH wlj 2/15/95 - angle_coeff @angle:O~_C~_OS 83. 123.4 # J.Comp.Chem.1990,11,1181 for SKF8 - angle_coeff @angle:O~_C~_O~ 80. 126.0 # COO- terminal residues - angle_coeff @angle:O~_C°_O~ 160. 180. # wlj 1/23 fro CO2 - check - angle_coeff @angle:O~_P~_OH 100.0 108.23 # SUG(OL) - angle_coeff @angle:O~_P~_OS 100.0 108.23 # SUG(OL) - angle_coeff @angle:P~_CA_CA 85. 119.4 # - angle_coeff @angle:P~_OS_P~ 100. 120.5 # - angle_coeff @angle:S=_C~_HC 35. 127.0 # wlj - angle_coeff @angle:SA_CP_C! 63. 121.7 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:SA_CP_C= 70. 121.4 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_CM 70. 121.4 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_CS 70. 111.0 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:SA_CP_CT 70. 121.4 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_CV 70. 111.0 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:SA_CP_CY 70. 121.1 # JT-R 2014/04 cyclopropyl thiophene MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_HA 35. 120.0 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:SA_CP_NT 70. 120.8 # JT-R 2014/04 amino thiophene MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_OH 70. 120.3 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_OS 60. 120.3 # JT-R 2014/04 methoxy thiophene MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_SH 65. 121.6 # JT-R 2014/04 thiophene thiol MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_S~ 65. 121.6 # JT-R 2014/04 thiophene thioethers MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CR_HA 35. 125.0 # wlj 12/07 - angle_coeff @angle:SA_CW_CT 70. 125.0 # wlj 1/09 - angle_coeff @angle:SH_CW_CS 65. 130.0 # JT-R 2014/04 thiol pyrrole MP2/aug-cc-pVTZ was using 70,120.0 wlj - angle_coeff @angle:SH_HS_DM 10.0 109.47 # wlj - angle_coeff @angle:SY_CA_CA 85. 119.4 # - angle_coeff @angle:SY_CT_F~ 50. 109.5 # bhap, copy from CT-CT-F rcr HIVRT - angle_coeff @angle:SY_CT_HC 35.0 109.5 # - angle_coeff @angle:SY_NT_H~ 35.0 115.0 # bhap, adjusted from CT-NT-H rcr HIVRT - angle_coeff @angle:SY_N~_CT 50. 120.0 # - angle_coeff @angle:SY_OH_HO 74.0 110.0 # - angle_coeff @angle:SZ_CT_HC 35.0 109.5 # - angle_coeff @angle:Si_CT_HC 35. 110.9 # wlj fit to expt - angle_coeff @angle:Si_OH_HO 40. 117.0 # wlj - angle_coeff @angle:Si_OS_Si 20. 145.0 # wlj - angle_coeff @angle:S~_CA_CA 85. 119.4 # thioanisole copy from SY-CA-CA rcr HIVRT - angle_coeff @angle:S~_CB_CB 70. 111.0 # wlj - angle_coeff @angle:S~_CM_CM 85. 119.4 # hept, copy from SY-CA-CA rcr HIVRT - angle_coeff @angle:S~_CM_NA 85. 119.4 # hept, copy from SY-CA-CA rcr HIVRT - angle_coeff @angle:S~_CM_N§ 85. 119.4 # hept, copy from SY-CA-CA rcr HIVRT - angle_coeff @angle:S~_CR_CT 70. 125.0 # wlj 1/09 - angle_coeff @angle:S~_CR_NT 70. 120.2 # wlj - angle_coeff @angle:S~_CR_N~ 70. 125.0 # wlj 12/07 - angle_coeff @angle:S~_CW_CS 65. 130.0 # JT-R 2014/04 thiomethyl pyrrole MP2/aug-cc-pVTZ was 70,111.0 wlj - angle_coeff @angle:S~_CW_CV 70. 111.0 # wlj - angle_coeff @angle:S~_CW_HA 35. 125.0 # wlj 12/07 - angle_coeff @angle:S~_CW_N~ 70. 125.0 # wlj 12/07 - angle_coeff @angle:S~_CZ_CZ 140. 180. # wlj 9/06 - angle_coeff @angle:YC_CY_CY 30.0 79.2 # " - angle_coeff @angle:tipH_tipO_tipH 55.00 104.52 # TIP3/4/5P/F H-O-H - angle_coeff @angle:spcH_spcO_spcH 55.00 109.47 # SPC-SPC/E H-O-H - angle_coeff @angle:opcH_opcO_opcH 55.00 103.6 # OPC H-O-H - } # (end of angle_coeffs) - - write_once("Data Angles By Type") { - @angle:C£_C2_CH @atom:*_b*_aC**_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C£_CB_CA @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C£_CB_CC @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCC*_d*_i* - @angle:C£_CB_CD @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCD*_d*_i* - @angle:C£_CB_CN @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCN*_d*_i* - @angle:C£_CC_NA @atom:*_b*_aC**_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:C£_CG_NA @atom:*_b*_aC**_d*_i* @atom:*_b*_aCG*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:C£_CT_CT @atom:*_b*_aC**_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C£_CT_HC @atom:*_b*_aC**_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C2_C£_CB @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:C2_C£_CC @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCC*_d*_i* - @angle:C2_C£_CG @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCG*_d*_i* - @angle:C2_C£_CW @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CB_C£_CG @atom:*_b*_aCB*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCG*_d*_i* - @angle:CB_C£_CT @atom:*_b*_aCB*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CB_C£_CW @atom:*_b*_aCB*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CT_C£_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:HC_C£_CB @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:HC_C£_CW @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:Br_CM_HC @atom:*_b*_aBr*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:Br_CT_Br @atom:*_b*_aBr*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:Br_Si_CT @atom:*_b*_aBr*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:B~_OS_CT @atom:*_b*_aB~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C!_C!_NA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:C!_C!_NC @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:C!_C=_C= @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:C!_C=_HA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:C!_CA_C! @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:C!_CA_HA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:C!_CA_NC @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:C!_CA_OH @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:C!_CB_CB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:C!_CR_NA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:C!_CR_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:C!_CR_OS @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C!_CV_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:C!_CW_NA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:C!_CW_NS @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNS*_d*_i* - @angle:C!_CW_OS @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C!_NA_CW @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:C!_NA_H~ @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:C!_NA_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:C!_NC_DM @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:C!_NC_NC @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:C!_NE_C~ @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:C!_NX_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNX*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:C!_N~_S~ @atom:*_b*_aC!*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:C2_C2_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C2_C2_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C2_C2_CA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C2_C2_CH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C2_C2_CO @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCO*_d*_i* - @angle:C2_C2_F~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:C2_C2_N2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN2*_d*_i* - @angle:C2_C2_N3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN3*_d*_i* - @angle:C2_C2_NT @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:C2_C2_N~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:C2_C2_OH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:C2_C2_OS @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C2_C2_S~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:C2_C7_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C2_C7_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C2_C8_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C2_C8_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C2_C8_CH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C2_CA_CA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C2_CA_CB @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:C2_CA_CD @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCD*_d*_i* - @angle:C2_CC_CF @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCF*_d*_i* - @angle:C2_CC_CG @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCG*_d*_i* - @angle:C2_CC_CV @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:C2_CC_CW @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:C2_CC_NA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:C2_CC_NB @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:C2_CD_CD @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCD*_d*_i* - @angle:C2_CH_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C2_CH_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C2_CH_CA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C2_CH_CH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C2_CH_NT @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:C2_CH_N~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:C2_CH_N§ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:C2_CH_OH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:C2_CH_OS @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C2_CO_OS @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C2_CS_CC @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCC*_d*_i* - @angle:C2_CS_CG @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCG*_d*_i* - @angle:C2_CS_CW @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:C2_CT_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C2_CT_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C2_CT_NT @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:C2_C~_N~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:C2_C~_O2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* - @angle:C2_C~_O~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:C2_N2_CA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C2_N2_H2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH2*_d*_i* - @angle:C2_N2_H3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH3*_d*_i* - @angle:C2_N3_H3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aH3*_d*_i* - @angle:C2_NT_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC2*_d*_i* - 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@angle:C2_SH_LP @atom:*_b*_aC2*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aLP*_d*_i* - @angle:C2_S~_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C2_S~_LP @atom:*_b*_aC2*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aLP*_d*_i* - @angle:C2_S~_S~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:C3_C2_C3 @atom:*_b*_aC3*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C3_C2_CH @atom:*_b*_aC3*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C3_C2_CO @atom:*_b*_aC3*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCO*_d*_i* - @angle:C3_C2_CT @atom:*_b*_aC3*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C3_C2_NT @atom:*_b*_aC3*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:C3_C2_OH @atom:*_b*_aC3*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:C3_C2_OS @atom:*_b*_aC3*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C3_C7_C3 @atom:*_b*_aC3*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC3*_d*_i* - 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@angle:C9_C8_CH @atom:*_b*_aC9*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C9_C8_CT @atom:*_b*_aC9*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C9_C8_SY @atom:*_b*_aC9*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aSY*_d*_i* - @angle:C=_C!_C! @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:C=_C!_CR @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:C=_C!_CS @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:C=_C!_CW @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:C=_C!_NA @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:C=_C!_NX @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNX*_d*_i* - @angle:C=_C=_CT @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C=_C=_HA @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:C=_C=_HC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C=_CA_NC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:C=_CM_CM @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:C=_CM_C~ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:C=_CM_HA @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:C=_CM_HC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C=_CM_OH @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:C=_CM_OS @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C=_CT_HC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C=_CZ_CZ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:C=_CZ_NZ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:C=_C|_CT @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C=_C|_HC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C=_C~_CT @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C=_C~_HC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C=_C~_O~ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:C=_N~_H~ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CA_Br_DM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CA_Br_XB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aXB*_d*_i* - @angle:CA_C!_C! @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:CA_C!_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CA_C!_CB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:CA_C!_CR @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:CA_C!_CS @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:CA_C!_CU @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCU*_d*_i* - @angle:CA_C!_CV @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:CA_C!_CW @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CA_C!_NC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CA_C!_NE @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNE*_d*_i* - @angle:CA_C2_CH @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:CA_C=_CM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:CA_C=_HC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CA_CA_Br @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:CA_CA_C! @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:CA_CA_C= @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:CA_CA_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CA_CA_CB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* - 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@angle:CA_CA_SH @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aSH*_d*_i* - @angle:CA_CA_Si @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aSi*_d*_i* - @angle:CA_CB_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CA_CB_CB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:CA_CB_CC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCC*_d*_i* - @angle:CA_CB_CN @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCN*_d*_i* - @angle:CA_CB_CT @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CA_CB_NB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:CA_CB_NC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CA_CC_NA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CA_CD_CD @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCD*_d*_i* - @angle:CA_CF_F~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCF*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:CA_CH_OS @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:CA_CJ_CJ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCJ*_d*_i* - @angle:CA_CM_CM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:CA_CM_CT @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CA_CM_HC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CA_CN_CB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCN*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:CA_CN_NA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCN*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CA_CT_Br @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:CA_CT_C2 @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:CA_CT_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CA_CT_CT @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CA_CT_C~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:CA_CT_F~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:CA_CT_HC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CA_CT_NA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CA_CT_NT @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:CA_CT_N~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:CA_CT_OH @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CA_CT_OS @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:CA_CT_P~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP~*_d*_i* - @angle:CA_CT_S~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:CA_CU_HA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCU*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:CA_CV_CB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:CA_CV_NB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:CA_CW_NA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CA_CY_O^ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* - @angle:CA_CZ_CZ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:CA_CZ_NZ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:CA_Cl_DM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CA_Cl_XC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aXC*_d*_i* - @angle:CA_C|_C| @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* - @angle:CA_C|_HC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CA_C~_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CA_C~_HC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CA_C~_N~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:CA_C~_O2 @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* - @angle:CA_C~_OH @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CA_C~_O~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:CA_F~_DM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aF~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CA_I~_DM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CA_I~_XI @atom:*_b*_aCA*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aXI*_d*_i* - @angle:CA_N2_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CA_N2_CT @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CA_N2_H2 @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH2*_d*_i* - @angle:CA_N2_H3 @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH3*_d*_i* - @angle:CA_N2_H~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CA_N3_CT @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CA_N3_H3 @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aH3*_d*_i* - 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@angle:CF_NB_CP @atom:*_b*_aCF*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCP*_d*_i* - @angle:CF_NB_CR @atom:*_b*_aCF*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:CG_CC_NA @atom:*_b*_aCG*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CG_CC_NB @atom:*_b*_aCG*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:CG_NA_CN @atom:*_b*_aCG*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCN*_d*_i* - @angle:CG_NA_CP @atom:*_b*_aCG*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCP*_d*_i* - @angle:CG_NA_CR @atom:*_b*_aCG*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:CG_NA_H~ @atom:*_b*_aCG*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CH_C2_CH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:CH_C2_NT @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:CH_C2_OH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CH_C2_OS @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:CH_C2_SH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aSH*_d*_i* - @angle:CH_C2_S~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:CH_C7_C2 @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:CH_C7_C3 @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:CH_C7_CH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:CH_C8_C3 @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:CH_C8_CH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:CH_CA_CA @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CH_CH_CH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:CH_CH_NT @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:CH_CH_N~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:CH_CH_N§ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:CH_CH_OH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CH_CH_OS @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:CH_CT_NT @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:CH_C~_N~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:CH_C~_O2 @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* - @angle:CH_C~_OH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CH_C~_OS @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:CH_C~_O~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:CH_NT_C2 @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:CH_NT_C3 @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:CH_NT_CH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:CH_NT_H~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CH_N~_H~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CH_N§_CJ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCJ*_d*_i* - @angle:CH_N§_CK @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCK*_d*_i* - @angle:CH_OH_HO @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:CH_OS_CH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:CH_OS_CO @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* - @angle:CH_OS_HO @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:CH_OS_P~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aP~*_d*_i* - @angle:CJ_CA_N2 @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* - @angle:CJ_CA_NC @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CJ_CJ_N§ @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:CJ_CM_CT @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CJ_C~_NA @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CJ_C~_O~ @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:CJ_N§_CT @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CJ_N§_H~ @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CK_NA_CT @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CK_NA_H~ @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CK_N§_CO @atom:*_b*_aCK*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* - @angle:CK_N§_CT @atom:*_b*_aCK*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CK_N§_H~ @atom:*_b*_aCK*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CM_Br_XB @atom:*_b*_aCM*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aXB*_d*_i* - @angle:CM_C=_C= @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:CM_C=_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CM_C=_C~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:CM_C=_HA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:CM_C=_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CM_C=_N= @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aN=*_d*_i* - @angle:CM_C=_NC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CM_C=_N~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:CM_CA_N2 @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* - @angle:CM_CA_NA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CM_CA_NC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CM_CJ_N§ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:CM_CM_Br @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:CM_CM_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CM_CM_CY @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* - @angle:CM_CM_CZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:CM_CM_Cl @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCl*_d*_i* - @angle:CM_CM_F~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:CM_CM_H4 @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aH4*_d*_i* - @angle:CM_CM_HA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:CM_CM_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CM_CM_NA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CM_CM_N§ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:CM_CM_OH @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CM_CM_OS @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:CM_CT_CA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CM_CT_CM @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:CM_CT_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CM_CT_F~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:CM_CT_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CM_CY_CY @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* - @angle:CM_CY_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CM_CZ_CZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:CM_CZ_NZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:CM_Cl_XC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aXC*_d*_i* - @angle:CM_C~_NA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CM_C~_N~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:CM_C~_O~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:CM_C°_CM @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:CM_C°_O~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC°*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:CM_I~_XI @atom:*_b*_aCM*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aXI*_d*_i* - @angle:CM_NA_H~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CM_NC_CB @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:CM_NZ_NZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:CM_N~_H~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CM_N§_CO @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* - @angle:CM_N§_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CM_N§_H~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CM_OH_HO @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:CM_OS_CA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CN_CA_HA @atom:*_b*_aCN*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:CN_NA_CW @atom:*_b*_aCN*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CN_NA_H~ @atom:*_b*_aCN*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CO_CT_CT @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CO_CT_HC @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CO_CT_OH @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CO_OH_HO @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:CO_OS_CT @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CP_C!_C= @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:CP_C!_CA @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CP_C!_NA @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CP_C!_NC @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CP_CM_HC @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CP_CS_C! @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:CP_CS_HA @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:CP_CT_HC @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CP_NA_H~ @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CP_NT_CT @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CP_NT_H~ @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CP_OH_HO @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:CP_OS_CT @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CP_SA_CP @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* - @angle:CP_SA_NB @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:CP_SH_HS @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aHS*_d*_i* - @angle:CP_S~_CT @atom:*_b*_aCP*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CQ_N2_H~ @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CQ_NC_C! @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:CQ_NC_CQ @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* - @angle:CQ_NC_DM @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CQ_NC_NC @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CQ_N~_H~ @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CR_C!_NA @atom:*_b*_aCR*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CR_C!_NC @atom:*_b*_aCR*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CR_CS_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CR_NA_CT @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CR_NA_H~ @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CR_NA_NB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:CR_NB_CB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:CR_NB_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:CR_NB_CV__1 @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:CR_NB_CV__2 @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:CR_NB_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CR_NB_DM @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CR_NB_NB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:CR_NB_OA @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aOA*_d*_i* - @angle:CR_NB_SA @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aSA*_d*_i* - @angle:CR_NC_CQ @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* - @angle:CR_OA_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:CR_OS_CB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:CR_OS_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:CR_OS_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CR_OS_DM @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CR_SA_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:CR_SA_NB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:CR_SY_CT @atom:*_b*_aCR*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CR_S~_CB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:CR_S~_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CR_S~_DM @atom:*_b*_aCR*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CS_C!_NA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CS_C!_NC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CS_CB_CA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CS_CB_CC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCC*_d*_i* - @angle:CS_CB_CD @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCD*_d*_i* - @angle:CS_CB_CN @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCN*_d*_i* - @angle:CS_CP_C! @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:CS_CP_C= @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:CS_CP_CM @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:CS_CP_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CS_CP_CY @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCY*_d*_i* - @angle:CS_CP_HA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:CS_CP_NT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:CS_CP_OS @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:CS_CP_SH @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSH*_d*_i* - @angle:CS_CP_S~ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:CS_CR_NA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CS_CR_NC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CS_CS_C! @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:CS_CS_CP @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* - @angle:CS_CS_HA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:CS_CT_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CS_CT_HC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CS_CU_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCU*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CS_CW_C! @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:CS_CW_CA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CS_CW_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CS_CW_HA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:CS_CW_NS @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNS*_d*_i* - @angle:CS_CW_NT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:CS_C~_O~ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:CS_NZ_NZ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:CS_N~_H~ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CT_Br_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CT_Br_XB @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aXB*_d*_i* - @angle:CT_C+_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_C+_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CT_C2_NT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:CT_C7_C2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:CT_C7_C3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:CT_C7_CH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:CT_C7_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_C8_C2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:CT_C8_C3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:CT_C8_CH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:CT_C8_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_CA_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CT_CC_CV @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:CT_CC_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CT_CC_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CT_CC_NB @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:CT_CH_NT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:CT_CM_C= @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:CT_CM_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_CM_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CT_CO_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CT_CO_N§ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:CT_CO_OH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CT_CS_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CT_CT_Br @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:CT_CT_C+ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* - @angle:CT_CT_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_CT_CZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:CT_CT_Cl @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* - @angle:CT_CT_F~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:CT_CT_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CT_CT_I~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* - @angle:CT_CT_N2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* - @angle:CT_CT_N3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* - @angle:CT_CT_NC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CT_CT_NE @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* - @angle:CT_CT_NM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNM*_d*_i* - @angle:CT_CT_NO @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNO*_d*_i* - @angle:CT_CT_NT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:CT_CT_NY @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNY*_d*_i* - @angle:CT_CT_N~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:CT_CT_N§ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:CT_CT_OH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CT_CT_OS @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:CT_CT_P+ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP+*_d*_i* - @angle:CT_CT_P~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP~*_d*_i* - @angle:CT_CT_SH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSH*_d*_i* - @angle:CT_CT_SY @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSY*_d*_i* - @angle:CT_CT_SZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSZ*_d*_i* - @angle:CT_CT_Si @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSi*_d*_i* - @angle:CT_CT_S~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:CT_CV_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CT_CW_CV @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:CT_CW_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CT_CW_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CT_CW_OA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOA*_d*_i* - @angle:CT_CX_CX @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aCX*_d*_i* - @angle:CT_CX_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CT_CY_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_CY_O^__1 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* - @angle:CT_CY_O^__2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* - @angle:CT_CZ_CZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:CT_CZ_NZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:CT_Cl_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CT_Cl_XC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aXC*_d*_i* - @angle:CT_C~_Br @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:CT_C~_CA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CT_C~_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_C~_Cl @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCl*_d*_i* - @angle:CT_C~_C~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:CT_C~_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CT_C~_NE @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNE*_d*_i* - @angle:CT_C~_NM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNM*_d*_i* - @angle:CT_C~_N~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:CT_C~_O2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* - @angle:CT_C~_OH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CT_C~_O~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:CT_C~_S= @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aS=*_d*_i* - @angle:CT_F~_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CT_HC_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CT_HC_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CT_I~_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CT_I~_XI @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aXI*_d*_i* - @angle:CT_N2_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_N2_H3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH3*_d*_i* - @angle:CT_N2_H~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CT_N3_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_N3_H3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aH3*_d*_i* - @angle:CT_NC_NC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CT_NC_NZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:CT_NC_ON @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aON*_d*_i* - @angle:CT_NE_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_NE_C~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:CT_NM_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_NO_ON @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNO*_d*_i* @atom:*_b*_aON*_d*_i* - @angle:CT_NT_C2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:CT_NT_C3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:CT_NT_CH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:CT_NT_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCT*_d*_i* - 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@angle:CT_OS_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CT_OS_P~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aP~*_d*_i* - @angle:CT_OS_Si @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSi*_d*_i* - @angle:CT_P+_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP+*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_P~_O2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aO2*_d*_i* - @angle:CT_P~_OS @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:CT_P~_O~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:CT_SH_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CT_SH_HS @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aHS*_d*_i* - @angle:CT_SH_LP @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aLP*_d*_i* - @angle:CT_SY_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_SY_F~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aF~*_d*_i* - 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@angle:C|_C=_CT @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C|_C=_HC @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C|_C|_C= @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:C|_C|_CT @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C|_C|_CZ @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:C|_C|_C| @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* - @angle:C|_C|_HC @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C~_C2_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C~_C2_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C~_C2_NT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:C~_C2_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:C~_CA_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C~_CA_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_CA_HA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:C~_CA_NC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:C~_CB_CB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:C~_CB_CW @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:C~_CB_NB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:C~_CB_NC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:C~_CD_CD @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCD*_d*_i* - @angle:C~_CH_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C~_CH_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C~_CH_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C~_CH_NT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:C~_CH_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:C~_CJ_CJ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCJ*_d*_i* - @angle:C~_CM_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C~_CM_CJ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCJ*_d*_i* - @angle:C~_CM_CM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:C~_CM_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_CM_CY @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* - @angle:C~_CM_F~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:C~_CM_HA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:C~_CM_HC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C~_CS_CW @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:C~_CT_Br @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:C~_CT_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C~_CT_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_CT_Cl @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* - @angle:C~_CT_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:C~_CT_F~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:C~_CT_HC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C~_CT_N3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* - @angle:C~_CT_NC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:C~_CT_NE @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* - @angle:C~_CT_NT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:C~_CT_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:C~_CT_OS @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C~_CV_CB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:C~_CV_NB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:C~_CW_CS @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:C~_CW_NA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:C~_CZ_CZ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:C~_CZ_NZ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:C~_C~_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:C~_C~_O~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:C~_N=_C= @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:C~_NA_C! @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:C~_NA_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C~_NA_CM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:C~_NA_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:C~_NA_H~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:C~_NC_C= @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:C~_NC_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C~_NC_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_NE_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:C~_NM_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_NT_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_NZ_NZ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:C~_N~_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C~_N~_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C~_N~_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C~_N~_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C~_N~_CQ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCQ*_d*_i* - @angle:C~_N~_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_N~_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:C~_N~_DM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:C~_N~_H2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH2*_d*_i* - @angle:C~_N~_H~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:C~_N~_OH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:C~_N~_OS @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C~_N~_S~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:C~_N~_Zn @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aZn*_d*_i* - @angle:C~_N§_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C~_N§_CJ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCJ*_d*_i* - @angle:C~_N§_CM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:C~_N§_CO @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* - @angle:C~_N§_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_N§_H~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:C~_OH_HO @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:C~_OS_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C~_OS_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C~_OS_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C~_OS_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C~_OS_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_O~_DM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:C°_CM_CA @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C°_CM_CT @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C°_CM_F~ @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:C°_CM_HC @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:D3_D3_D3 @atom:*_b*_aD3*_d*_i* @atom:*_b*_aD3*_d*_i* @atom:*_b*_aD3*_d*_i* - @angle:D3_D3_DM @atom:*_b*_aD3*_d*_i* @atom:*_b*_aD3*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:D3_DM_D3 @atom:*_b*_aD3*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aD3*_d*_i* - @angle:DM_Br_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_C=_C= @atom:*_b*_aDM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:DM_C=_CM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:DM_C=_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:DM_CM_C= @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:DM_CM_CM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:DM_CM_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:DM_CZ_CA @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:DM_CZ_CZ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:DM_CZ_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:DM_Cl_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_D3_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aD3*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_DM_Br @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:DM_DM_Cl @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCl*_d*_i* - @angle:DM_DM_D3 @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aD3*_d*_i* - @angle:DM_DM_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_DM_F~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:DM_DM_I~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aI~*_d*_i* - @angle:DM_F~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aF~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_HA_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHA*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_HC_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_HC_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:DM_HO_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHO*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_HS_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHS*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_H~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aH~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_H~_NT @atom:*_b*_aDM*_d*_i* @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:DM_I~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_N3_CA @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:DM_N3_CR @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:DM_N3_CT @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:DM_NT_H~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:DM_N~_H~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:DM_OH_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_ON_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aON*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_OS_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_O~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aO~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_SH_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_S~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:F~_CF_F~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCF*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:F~_CM_F~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:F~_CM_HC @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:F~_CT_F~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:F~_C~_CT @atom:*_b*_aF~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:F~_C~_O~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:F~_Si_CT @atom:*_b*_aF~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:H2_N2_H2 @atom:*_b*_aH2*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH2*_d*_i* - @angle:H3_N2_H3 @atom:*_b*_aH3*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH3*_d*_i* - @angle:H3_N3_H3 @atom:*_b*_aH3*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aH3*_d*_i* - @angle:H3_N~_H3 @atom:*_b*_aH3*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH3*_d*_i* - @angle:H4_CW_NA @atom:*_b*_aH4*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:H5_CQ_NC @atom:*_b*_aH5*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:HA_CA_CW @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:HA_CA_DM @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:HA_CA_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HA_CA_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:HA_CK_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HA_CK_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:HA_CK_N§ @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:HA_CM_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HA_CQ_NC @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:HA_CR_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HA_CR_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:HA_CR_OA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOA*_d*_i* - @angle:HA_CS_CU @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCU*_d*_i* - @angle:HA_CU_CS @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCU*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:HA_CV_CW @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:HA_CV_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:HA_CW_C= @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:HA_CW_CA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:HA_CW_CV @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:HA_CW_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HA_CX_CX @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aCX*_d*_i* - @angle:HA_CX_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HC_C=_C! @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:HC_C=_CW @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:HC_CM_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:HC_CM_NA @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HC_CM_N§ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:HC_CO_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:HC_CO_N§ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:HC_CS_CB @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:HC_CS_CW @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:HC_CT_Br @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:HC_CT_C+ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* - @angle:HC_CT_C2 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:HC_CT_CQ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCQ*_d*_i* - @angle:HC_CT_CU @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCU*_d*_i* - @angle:HC_CT_CZ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:HC_CT_Cl @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* - @angle:HC_CT_F~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:HC_CT_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:HC_CT_I~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* - @angle:HC_CT_N2 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* - @angle:HC_CT_N3 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* - @angle:HC_CT_NA @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HC_CT_NC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:HC_CT_NE @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* - @angle:HC_CT_NM @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNM*_d*_i* - @angle:HC_CT_NO @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNO*_d*_i* - @angle:HC_CT_NT @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:HC_CT_NY @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNY*_d*_i* - @angle:HC_CT_NZ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:HC_CT_N~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:HC_CT_N§ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:HC_CT_OH @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:HC_CT_OS @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:HC_CT_P+ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP+*_d*_i* - @angle:HC_CT_P~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP~*_d*_i* - @angle:HC_CT_SH @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSH*_d*_i* - @angle:HC_CT_S~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:HC_CY_CA @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:HC_CY_CP @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCP*_d*_i* - @angle:HC_CY_CT @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:HC_CY_C^ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aC^*_d*_i* - @angle:HC_CY_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:HC_CY_NT @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:HC_CY_N^ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN^*_d*_i* - @angle:HC_CY_N~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:HC_CY_O^__1 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* - @angle:HC_CY_O^__2 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* - @angle:HC_CY_S~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:HC_CZ_CZ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:HC_C~_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:HC_C~_N~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:HC_C~_OH @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:HC_C~_OS @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:HO_OH_DM @atom:*_b*_aHO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:HO_OH_P~ @atom:*_b*_aHO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aP~*_d*_i* - @angle:HO_OH_Zn @atom:*_b*_aHO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aZn*_d*_i* - @angle:HS_SH_HS @atom:*_b*_aHS*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aHS*_d*_i* - @angle:HS_SH_LP @atom:*_b*_aHS*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aLP*_d*_i* - @angle:H~_N2_CR @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:H~_N2_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:H~_N3_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:H~_NE_CT @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:H~_NE_C~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:H~_NT_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:H~_NY_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNY*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:H~_N~_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:H~_N~_OH @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:H~_N~_SY @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aSY*_d*_i* - @angle:H~_Si_CA @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:H~_Si_CT @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:H~_Si_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:H~_Si_OH @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:H~_Si_OS @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:H~_Si_Si @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aSi*_d*_i* - @angle:I~_Si_CT @atom:*_b*_aI~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:LP_N=_C! @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:LP_N=_C= @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:LP_N=_CA @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:LP_N=_CM @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:LP_N=_N= @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aN=*_d*_i* - @angle:LP_NB_CP @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCP*_d*_i* - @angle:LP_NB_CR @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:LP_NB_CU @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCU*_d*_i* - @angle:LP_NB_CV @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:LP_NB_NH @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNH*_d*_i* - @angle:LP_NB_NS @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNS*_d*_i* - @angle:LP_NB_NX @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNX*_d*_i* - @angle:LP_NB_OA @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aOA*_d*_i* - @angle:LP_NB_SA @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aSA*_d*_i* - @angle:LP_NC_C! @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:LP_NC_C= @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:LP_NC_CA @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:LP_NC_CB @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:LP_NC_CM @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:LP_NC_CQ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* - @angle:LP_NC_CT @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:LP_NC_CZ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:LP_NC_C° @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC°*_d*_i* - @angle:LP_NC_H~ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:LP_NC_NC @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:LP_NC_OH @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:LP_NC_OS @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:LP_NC_S~ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:LP_NZ_CZ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:LP_OA_CB @atom:*_b*_aLP*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:LP_OA_CR @atom:*_b*_aLP*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:LP_OA_CW @atom:*_b*_aLP*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:LP_OA_NB @atom:*_b*_aLP*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:LP_SA_CB @atom:*_b*_aLP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:LP_SA_CP @atom:*_b*_aLP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* - @angle:LP_SA_CR @atom:*_b*_aLP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:LP_SA_NB @atom:*_b*_aLP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:LP_SH_LP @atom:*_b*_aLP*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aLP*_d*_i* - @angle:LP_S~_LP @atom:*_b*_aLP*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aLP*_d*_i* - @angle:LP_S~_S~ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:N2_CA_N2 @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* - @angle:N2_CA_NA @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:N2_CA_NC @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:N2_CQ_NC @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:N2_CQ_N~ @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:N2_CR_NA @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:N2_CZ_NZ @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:N=_C=_HC @atom:*_b*_aN=*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:N=_C~_HC @atom:*_b*_aN=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* - 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@angle:N~_CT_C2 @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:N~_CT_OS @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:N~_CY_C^ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aC^*_d*_i* - @angle:N~_C~_N~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:N~_C~_O~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:N~_C~_S= @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aS=*_d*_i* - @angle:N~_OH_HO @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:N~_OS_CB @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:N~_SY_CA @atom:*_b*_aN~*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:N~_SY_CT @atom:*_b*_aN~*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:N~_Zn_N~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aZn*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:N~_Zn_O~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aZn*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:N§_CB_NC @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:N§_CE_NB @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCE*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:N§_CH_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:N§_CK_H5 @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aH5*_d*_i* - @angle:N§_CK_NB @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:N§_CM_CT @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:N§_CM_H4 @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aH4*_d*_i* - @angle:N§_CM_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:N§_CO_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:N§_CT_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:N§_C~_NA @atom:*_b*_aN§*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:N§_C~_NC @atom:*_b*_aN§*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:N§_C~_O~ @atom:*_b*_aN§*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:O2_C~_O2 @atom:*_b*_aO2*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* - @angle:O2_P~_O2 @atom:*_b*_aO2*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aO2*_d*_i* - @angle:O2_P~_OH @atom:*_b*_aO2*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:O2_P~_OS @atom:*_b*_aO2*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:OA_CW_C= @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:OA_CW_CM @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:OA_CW_CS @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:OA_CW_HA @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:OA_CW_NT @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:OA_CW_OH @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:OA_CW_OS @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:OA_CW_SH @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aSH*_d*_i* - @angle:OA_CW_S~ @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:OH_CO_HC @atom:*_b*_aOH*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:OH_CP_CS @atom:*_b*_aOH*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:OH_CW_CS @atom:*_b*_aOH*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:OH_HO_DM @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:OH_P~_OH @atom:*_b*_aOH*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:OH_P~_OS @atom:*_b*_aOH*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:OH_SY_CA @atom:*_b*_aOH*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:OH_SY_CT @atom:*_b*_aOH*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:ON_NO_ON @atom:*_b*_aON*_d*_i* @atom:*_b*_aNO*_d*_i* @atom:*_b*_aON*_d*_i* - @angle:ON_N~_ON @atom:*_b*_aON*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aON*_d*_i* - @angle:OS_B~_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aB~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:OS_CB_CB @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:OS_CM_HC @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:OS_CO_CT @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:OS_CO_HC @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:OS_CO_OH @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:OS_CO_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:OS_CW_C= @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:OS_CW_CS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:OS_C~_CA @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:OS_C~_CT @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:OS_C~_N~ @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:OS_P~_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:OS_SY_F~ @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:OS_SY_OY @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOY*_d*_i* - @angle:OS_Si_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:OU_U~_OU @atom:*_b*_aOU*_d*_i* @atom:*_b*_aU~*_d*_i* @atom:*_b*_aOU*_d*_i* - @angle:OY_SY_CA @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:OY_SY_CT @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:OY_SY_F~ @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:OY_SY_NT @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:OY_SY_N~ @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:OY_SY_OH @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:OY_SY_OY__1 @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOY*_d*_i* - @angle:OY_SY_OY__2 @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOY*_d*_i* - @angle:OY_SZ_CT @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSZ*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:OY_SZ_DM @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSZ*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:O~_C~_Br @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:O~_C~_Cl @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCl*_d*_i* - @angle:O~_C~_HC @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:O~_C~_NE @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNE*_d*_i* - @angle:O~_C~_O2 @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* - @angle:O~_C~_OH @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:O~_C~_OS @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:O~_C~_O~ @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:O~_C°_O~ @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC°*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:O~_P~_OH @atom:*_b*_aO~*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:O~_P~_OS @atom:*_b*_aO~*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:P~_CA_CA @atom:*_b*_aP~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:P~_OS_P~ @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aP~*_d*_i* - @angle:S=_C~_HC @atom:*_b*_aS=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:SA_CP_C! @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:SA_CP_C= @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:SA_CP_CM @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:SA_CP_CS @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:SA_CP_CT @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:SA_CP_CV @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:SA_CP_CY @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCY*_d*_i* - @angle:SA_CP_HA @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:SA_CP_NT @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:SA_CP_OH @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:SA_CP_OS @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:SA_CP_SH @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSH*_d*_i* - @angle:SA_CP_S~ @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:SA_CR_HA @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:SA_CW_CT @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:SH_CW_CS @atom:*_b*_aSH*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:SH_HS_DM @atom:*_b*_aSH*_d*_i* @atom:*_b*_aHS*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:SY_CA_CA @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:SY_CT_F~ @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:SY_CT_HC @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:SY_NT_H~ @atom:*_b*_aSY*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:SY_N~_CT @atom:*_b*_aSY*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:SY_OH_HO @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:SZ_CT_HC @atom:*_b*_aSZ*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:Si_CT_HC @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:Si_OH_HO @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:Si_OS_Si @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSi*_d*_i* - @angle:S~_CA_CA @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:S~_CB_CB @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:S~_CM_CM @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:S~_CM_NA @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:S~_CM_N§ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:S~_CR_CT @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:S~_CR_NT @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:S~_CR_N~ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:S~_CW_CS @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:S~_CW_CV @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:S~_CW_HA @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:S~_CW_N~ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:S~_CZ_CZ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:YC_CY_CY @atom:*_b*_aYC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* - @angle:tipH_tipO_tipH @atom:*_b*_atipH*_d*_i* @atom:*_b*_atipO*_d*_i* @atom:*_b*_atipH*_d*_i* - @angle:spcH_spcO_spcH @atom:*_b*_aspcH*_d*_i* @atom:*_b*_aspcO*_d*_i* @atom:*_b*_aspcH*_d*_i* - @angle:opcH_opcO_opcH @atom:*_b*_aopcH*_d*_i* @atom:*_b*_aopcO*_d*_i* @atom:*_b*_aopcH*_d*_i* - } # (end of angles by type) - - - # ----------- Dihedral Interactions: ------------ - # https://docs.lammps.org/dihedral_opls.html - # Syntax: - # dihedral_coeff DihedralTypeName parameters... - - - write_once("In Settings") { - dihedral_coeff @dihedral:€€_€€_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide - dihedral_coeff @dihedral:€€_C£_CB_€€ 0.0 3.35 0.0 0.0 # - dihedral_coeff @dihedral:€€_C£_CW_€€ 0.0 13.05 0.0 0.0 # - dihedral_coeff @dihedral:€€_C€_Br_XB 0.000 0.000 0.000 0.0 # halogen bond - dihedral_coeff @dihedral:€€_C€_Cl_XC 0.000 0.000 0.000 0.0 # halogen bond - dihedral_coeff @dihedral:€€_C€_I~_XI 0.000 0.000 0.000 0.0 # halogen bond - dihedral_coeff @dihedral:€€_CA_CA_€€ 0.0 7.250 0.0 0.0 # in aromatic ring - dihedral_coeff @dihedral:€€_CA_CB_€€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:€€_CB_CB_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_CB_CN_€€ 0.0 6.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CB_CS_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_CK_NA_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CK_NB_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CK_NC_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CM_CM_€€ 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:€€_CM_CS_€€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:€€_CM_CU_€€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:€€_CM_CW_€€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:€€_CR_CS_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_CR_NA_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CR_NB_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CR_NC_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CS_CW_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_CS_C~_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_CW_CV_€€ 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:€€_CW_CW_€€ 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:€€_CW_NA_€€__1 0.0 2.80 0.0 0.0 # - dihedral_coeff @dihedral:€€_CW_NA_€€__2 0.0 3.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CW_NB_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CY_CY_€€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:€€_CY_C^_€€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:€€_CY_N^_€€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:€€_CY_S~_€€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:€€_CZ_CZ_€€ 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:€€_C|_C|_€€ 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:€€_C~_CB_€€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:€€_NA_CB_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_NA_CN_€€ 0.0 3.05 0.0 0.0 # - dihedral_coeff @dihedral:€€_NA_CR_€€ 0.0 4.65 0.0 0.0 # - dihedral_coeff @dihedral:€€_NA_CW_€€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:€€_NA_NB_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_NB_CB_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_NB_CR_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_NB_CU_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_NB_CV_€€ 0.0 4.80 0.0 0.0 # - dihedral_coeff @dihedral:€€_NB_NB_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_NC_CA_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_NC_CB_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_NC_CQ_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_NC_CR_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_N~_CB_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_N~_CQ_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_N~_CS_€€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:€€_N~_CU_€€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:€€_N~_CW_€€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:€€_Zn_N~_€€ 0.000 0.000 0.000 0.0 # JACS 113, 8262 (91) - dihedral_coeff @dihedral:€€_Zn_O~_€€ 0.000 0.000 0.000 0.0 # JACS 113, 8262 (91) - dihedral_coeff @dihedral:€€_CA_CZ_NZ 0.0 0.0 0.0 0.0 # nitriles - dihedral_coeff @dihedral:€€_CA_N2_H~ 0.0 2.133 0.0 0.0 # aniline-like - dihedral_coeff @dihedral:€€_CA_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles - dihedral_coeff @dihedral:€€_CA_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide - dihedral_coeff @dihedral:€€_CQ_N2_H~ 0.0 2.133 0.0 0.0 # aniline-like - dihedral_coeff @dihedral:€€_CT_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:€€_CT_CZ_NZ 0.0 0.0 0.0 0.0 # nitriles - dihedral_coeff @dihedral:€€_CT_C~_O~ 0.000 0.000 0.000 0.0 # peptides - dihedral_coeff @dihedral:€€_CT_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles - dihedral_coeff @dihedral:€€_CT_SY_N~ 0.0 0.0 0.0 0.0 # sulfonamide - dihedral_coeff @dihedral:€€_CT_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide - dihedral_coeff @dihedral:€€_C|_CZ_NZ 0.0 0.0 0.0 0.0 # nitriles - dihedral_coeff @dihedral:€€_N~_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide - dihedral_coeff @dihedral:€T_CT_C~_O2 0.000 0.820 0.000 0.0 # carboxylate ?=C,N - dihedral_coeff @dihedral:€T_CT_C~_O~ 0.000 0.820 0.000 0.0 # carboxylate ?=C,N - dihedral_coeff @dihedral:C£_CT_CT_C~ -1.697 -0.456 0.585 0.0 # - dihedral_coeff @dihedral:C€_CA_CB_C€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:C€_CA_CB_N€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:C€_CB_CB_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_CS_CW_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_CS_CW_H€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_CS_CW_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_CT_NA_C€ 0.000 0.000 0.000 0.0 # heterocycles - dihedral_coeff @dihedral:C€_CT_N§_C€ 0.000 0.000 0.000 0.0 # heterocycles - dihedral_coeff @dihedral:C€_CW_CV_C€ 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:C€_CW_CW_C€ 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:C€_NA_CB_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_NA_CB_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_NA_CW_C€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:C€_NA_CW_H€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:C€_NB_CB_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_NC_CA_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_NC_CB_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_NC_CB_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_NC_CQ_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_N^_CT_C€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:C€_N~_CQ_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:H€_CT_NA_C€ 0.000 0.000 0.000 0.0 # heterocycles - dihedral_coeff @dihedral:H€_CT_N§_C€ 0.000 0.000 0.000 0.0 # heterocycles - dihedral_coeff @dihedral:H€_CW_CW_C€ 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:N€_CA_CA_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:N€_CA_CB_C€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:N€_CA_CB_N€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:N€_CB_CB_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:N€_CB_CB_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:N€_CR_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:N€_CR_CW_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:N€_CR_NA_C€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:N€_CR_NB_C€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:N€_CW_CW_N€ 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:N€_C~_CB_C€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:N€_C~_CB_N€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:N€_NA_CW_C€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:N€_NA_CW_H€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:O€_CA_CA_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:O€_CA_CA_O€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:S€_CA_CA_S€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_CA_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol - dihedral_coeff @dihedral:C€_CW_CV_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:C€_CW_CW_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:C€_NA_CT_CT__1 1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:C€_NA_CT_CT__2 0.00 -0.576 0.0 0.0 # Ping added for .. - dihedral_coeff @dihedral:C€_NA_CT_OS__1 1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:C€_NA_CT_OS__2 0.00 -1.876 0.0 0.0 # Ping added for chi in nucleoside - dihedral_coeff @dihedral:C€_NC_CQ_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_N^_CT_HC 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:C€_N~_CQ_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_N§_CT_CT 1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:C€_N§_CT_OS 1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:H€_CW_CW_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:N€_CA_N2_H~ 0.000 3.80 0.0 0.0 # aniline-like - dihedral_coeff @dihedral:N€_CA_NT_H~ 0.000 3.80 0.0 0.0 # aniline-like - dihedral_coeff @dihedral:N€_CA_SH_HS 0.850 2.660 0.000 0.0 # 2-thiopyridine, JT-R 2014/04 AA/CM1A - dihedral_coeff @dihedral:N€_CR_SA_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:N€_CT_OS_CT -0.50 -1.50 1.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:N€_CW_CW_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:O€_CB_CS_NC 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:O€_CT_CA_CA 0.000 0.000 0.000 0.0 # benzyl alcohols & ethers - dihedral_coeff @dihedral:CT_CT_C£_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_C£_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CT_CT_C£_CB 0.000 0.000 0.000 0.0 # 3-ethylindole - dihedral_coeff @dihedral:CT_CT_C£_CW -0.714 0.000 0.000 0.0 # 3-ethylindole - dihedral_coeff @dihedral:HC_CT_C£_CB 0.000 0.000 0.000 0.0 # 3-methylindole - dihedral_coeff @dihedral:HC_CT_C£_CW 0.000 0.000 -0.480 0.0 # 3-methylindole - dihedral_coeff @dihedral:CA_CA_N~_€€ 0.0 2.100 0.0 0.0 # N-phenylamide - dihedral_coeff @dihedral:CT_CT_CK_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CT_CT_CQ_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CT_CT_CR_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CT_CT_CS_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CT_CT_CU_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CT_CT_CV_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CT_CT_CW_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CY_CY_N^_€€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:Cl_CT_CS_€€ 0.000 -0.400 0.000 0.0 # chloromethyl aromatic - dihedral_coeff @dihedral:Cl_CT_CW_€€ 0.000 -0.400 0.000 0.0 # chloromethyl aromatic - dihedral_coeff @dihedral:F~_CT_CS_€€ 0.000 0.450 0.000 0.0 # fluoromethyl aromatic - dihedral_coeff @dihedral:F~_CT_CW_€€ 0.000 0.450 0.000 0.0 # fluoromethyl aromatic - dihedral_coeff @dihedral:HA_CR_NA_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:HA_CR_NB_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:HA_CU_CW_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_CU_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HC_CT_CK_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CP_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CQ_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CR_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CS_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CU_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CV_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CW_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:H~_NA_CB_€€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:H~_NA_CR_€€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:H~_NA_CW_€€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:H~_N~_CQ_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:H~_N~_CT_€€ 0.000 0.000 0.000 0.0 # peptides - dihedral_coeff @dihedral:LP_NB_CR_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NB_CV_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NB_NA_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:N~_CY_CY_€€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:C~_CT_CT_C£ -0.506 0.975 0.000 0.0 # Chi-1' Trp OPLS-AA/M - dihedral_coeff @dihedral:HC_CT_CT_C£ 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:N~_CT_CT_C£ -0.588 1.020 0.665 0.0 # Chi-1 Trp OPLS-AA/M - dihedral_coeff @dihedral:C!_C!_CB_O€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C2_C2_C2_O€ -2.500 1.250 3.100 0.0 # UA etherol with scl14 = 2,2 - dihedral_coeff @dihedral:C2_CH_C2_O€ -2.500 1.250 3.100 0.0 # UA etherol with scl14 = 2,2 - dihedral_coeff @dihedral:C3_C2_C2_O€ -2.500 1.250 3.100 0.0 # UA etherol with scl14 = 2,2 - dihedral_coeff @dihedral:C=_CM_CT_O€ 0.500 0.0 0.0 0.0 # allyl alcohols, ethers - dihedral_coeff @dihedral:CA_C!_CM_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CU_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CU_N€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CV_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CW_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_CA_CA_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_O€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_S€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CO_O€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CA_CA_CT_N€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CA_CA_CT_O€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CM_C=_CT_O€ 0.500 0.0 0.0 0.0 # allyl alcohols, ethers - dihedral_coeff @dihedral:CM_CM_CT_O€ 0.500 0.0 0.0 0.0 # allyl alcohols, ethers - dihedral_coeff @dihedral:CS_CS_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CT_C=_C~_O€ 0.900 0.230 -0.505 0.0 # 2-Me-1,3-butadiene-like - dihedral_coeff @dihedral:CT_CA_CA_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CT_CA_CA_O€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CT_CA_CA_S€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CT_CM_CT_O€ 1.3 -0.50 0.0 0.0 # alcohols, ethers AA - dihedral_coeff @dihedral:CT_CM_C~_O€ 0.900 0.230 -0.505 0.0 # 2-Me-1,3-butadiene-like - dihedral_coeff @dihedral:CT_CT_CC_N€ 2.366 -0.262 0.505 0.0 # " - dihedral_coeff @dihedral:CT_CT_CO_O€ 1.3 -0.50 0.0 0.0 # alcohols, ethers OPLS/2020 - dihedral_coeff @dihedral:CT_CT_CT_O€__1 1.3 -0.50 0.0 0.0 # alcohols, ethers OPLS/2020 - dihedral_coeff @dihedral:CT_CT_CT_O€__2 -1.336 0.0 0.0 0.0 # hexopyranoses - dihedral_coeff @dihedral:CT_C~_NC_O€ 0.0 14.0 0.0 0.0 # oxime - dihedral_coeff @dihedral:CT_OS_CT_O€ -0.521 -2.018 1.996 0.0 # acetals AA (Sugars:see 150-155) - dihedral_coeff @dihedral:CW_CV_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CW_CV_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CZ_CM_CM_C€ 0.0 14.0 0.0 0.0 # enyne - dihedral_coeff @dihedral:C~_CT_CT_S€ -3.323 0.529 0.000 0.0 # Chi-1 for Cys OPLS-AA/M - dihedral_coeff @dihedral:HA_C=_C=_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_O€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_S€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CM_C!_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CS_CW_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CS_CW_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_CV_C€ 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:HC_CM_CT_O€ 0.0 0.0 0.300 0.0 # alcohols, ethers AA - dihedral_coeff @dihedral:HC_CT_CC_N€ 0.000 0.000 0.419 0.0 # HID, HIE, HIP, 5-ethylimidazole - dihedral_coeff @dihedral:HC_CT_OS_C€ 0.0 0.0 0.76 0.0 # ethers AA - dihedral_coeff @dihedral:HC_CY_N^_C€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:HC_C~_NC_O€ 0.0 14.0 0.0 0.0 # oxime - dihedral_coeff @dihedral:NA_CS_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NA_CS_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NB_CV_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NB_CV_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NC_C!_CU_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NC_C!_CU_N€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NC_CA_CB_O€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NC_CS_CS_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:N~_CT_CT_S€ 2.055 0.529 0.544 0.0 # Chi-1 for Cys OPLS-AA/M - dihedral_coeff @dihedral:O2_P~_OS_C€ 0.0 0.0 0.562 0.0 # MeOPO3 (2-) mll - dihedral_coeff @dihedral:OS_CS_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:OS_CS_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:O~_C~_CB_C€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:O~_C~_CB_N€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:O~_C~_CR_N€ 0.000 0.000 0.000 0.0 # heterocycles - dihedral_coeff @dihedral:O~_C~_CR_O€ 0.000 0.000 0.000 0.0 # heterocycles - dihedral_coeff @dihedral:C!_C!_CA_NC 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C!_C!_CM_C~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C!_C!_NC_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C!_C!_N~_C~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C!_CA_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C!_CA_CA_NC 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C2_C2_C2_Br -2.000 0.500 3.250 0.0 # UA bromoalkane " " " - dihedral_coeff @dihedral:C2_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:C2_C2_C2_F~ -2.000 0.700 3.000 0.0 # UA fluoroalkane " " " - dihedral_coeff @dihedral:C2_C2_OH_HO 0.300 0.000 1.300 0.0 # Alcohols with scl14 = 2,2 - dihedral_coeff @dihedral:C2_CH_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:C2_CH_OH_HO 0.300 0.000 0.500 0.0 # Alcohols with scl14 = 2,2 - dihedral_coeff @dihedral:C2_CT_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:C2_CT_OH_HO 0.0 0.0 0.200 0.0 # Alcohols with scl14 = 2,2 - dihedral_coeff @dihedral:C3_C2_C2_Br -2.000 0.500 3.250 0.0 # UA bromoalkane " " " - dihedral_coeff @dihedral:C3_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:C3_C2_C2_C3 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:C3_C2_C2_F~ -2.000 0.700 3.000 0.0 # UA fluoroalkane " " " - dihedral_coeff @dihedral:C3_C2_OH_HO 0.300 0.000 1.300 0.0 # Alcohols with scl14 = 2,2 - dihedral_coeff @dihedral:C3_C2_OS_C2 -7.4 3.0 1.8 0.0 # UA ether with scl14 = 2,2 - dihedral_coeff @dihedral:C3_C2_OS_C3 -8.4 3.0 1.8 0.0 # UA ether with scl14 = 2,2 - dihedral_coeff @dihedral:C3_CH_OH_HO 0.300 0.000 0.500 0.0 # Alcohols with scl14 = 2,2 - dihedral_coeff @dihedral:C3_CT_OH_HO 0.0 0.0 0.200 0.0 # Alcohols with scl14 = 2,2 - dihedral_coeff @dihedral:C=_C!_C!_NC 0.0 2.01 0.0 0.0 # biaryl_22 - dihedral_coeff @dihedral:C=_C!_CP_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C=_C!_CP_S~ 0.0 1.33 0.0 0.0 # biaryl_26 - dihedral_coeff @dihedral:C=_C!_CR_NA 0.0 2.0 0.0 0.0 # biaryl_29 - dihedral_coeff @dihedral:C=_C!_CR_NB 0.0 1.59 0.0 0.0 # biaryl_29 - dihedral_coeff @dihedral:C=_C!_CS_CP 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C=_C!_CS_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C=_C!_CS_CW 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C=_C!_CW_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C=_C!_CW_NA 0.0 2.0 0.0 0.0 # biaryl_27 - dihedral_coeff @dihedral:C=_C!_CW_NS 0.0 3.01 0.0 0.22 # biaryl_28 keep V4 - dihedral_coeff @dihedral:C=_C!_CW_OS 0.0 1.73 0.0 0.0 # biaryl_25 - dihedral_coeff @dihedral:C=_C!_NX_CW 0.0 1.47 0.0 -0.07 # biaryl_30 - dihedral_coeff @dihedral:C=_C=_CT_CT 0.346 0.405 -0.904 0.0 # alkenes - guess - dihedral_coeff @dihedral:C=_CA_CA_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C=_CA_CA_CT 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C=_CA_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C=_CM_CT_CT 0.346 0.405 -0.904 0.0 # alkenes - dihedral_coeff @dihedral:C=_CM_OS_CT -3.5 3.0 0.0 0.0 # vinyl ether - dihedral_coeff @dihedral:C=_CT_OH_HO -0.9 0.0 0.0 0.0 # allyl alcohols - dihedral_coeff @dihedral:C=_C|_C|_C= 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:C=_N=_C~_CT 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C=_N=_C~_HC 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_C!_C!_CA 0.0 1.65 0.0 -0.05 # biaryl_1 CCSD-compromise (sue, m - dihedral_coeff @dihedral:CA_C!_C!_NA 0.0 1.6 0.0 -0.18 # biaryl_21 keep V4 - dihedral_coeff @dihedral:CA_C!_C!_NC 0.0 2.01 0.0 0.0 # biaryl_3 - dihedral_coeff @dihedral:CA_C!_CA_NC 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_C!_CP_CS 0.0 1.49 0.0 0.0 # biaryl_5 - dihedral_coeff @dihedral:CA_C!_CP_S~ 0.0 1.33 0.0 0.0 # biaryl_7 - dihedral_coeff @dihedral:CA_C!_CR_NA 0.0 2.0 0.0 0.0 # biaryl_9 - dihedral_coeff @dihedral:CA_C!_CR_NB 0.0 1.59 0.0 0.0 # biaryl_10 - dihedral_coeff @dihedral:CA_C!_CR_OA 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CR_SA 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CS_CP 0.0 1.49 0.0 0.0 # biaryl_5 - dihedral_coeff @dihedral:CA_C!_CS_CS 0.0 1.49 0.0 0.0 # biaryl_3,4 - dihedral_coeff @dihedral:CA_C!_CS_CW 0.0 1.49 0.0 0.0 # biaryl_4 - dihedral_coeff @dihedral:CA_C!_CU_NB 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CV_NB__1 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CV_NB__2 0.0 1.59 0.0 0.0 # 4-phenyltriazole - dihedral_coeff @dihedral:CA_C!_CW_CS 0.0 1.49 0.0 0.0 # biaryl_5 - dihedral_coeff @dihedral:CA_C!_CW_NA__1 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CW_NA__2 0.0 2.0 0.0 0.0 # biaryl_7 - dihedral_coeff @dihedral:CA_C!_CW_NS 0.0 3.01 0.0 0.22 # biaryl_8 keep V4 - dihedral_coeff @dihedral:CA_C!_CW_OS 0.0 1.73 0.0 0.0 # biaryl_6 - dihedral_coeff @dihedral:CA_C!_CW_SA 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_C~_CA 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_NA_CW 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_NA_NB 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_NC_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_C!_NX_CW 0.0 1.47 0.0 -0.07 # biaryl_10 - dihedral_coeff @dihedral:CA_C!_NX_NB 0.0 1.76 0.0 0.0 # biaryl_11 - dihedral_coeff @dihedral:CA_C!_N~_CM 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_N~_C~__1 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_N~_C~__2 0.0 1.76 0.0 0.23 # biaryl_62 - dihedral_coeff @dihedral:CA_C=_CM_CT 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CA_C=_CM_HC 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CA_CA_Br_XB 0.000 0.000 0.000 0.0 # halogen bond - dihedral_coeff @dihedral:CA_CA_C!_C! 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_C!_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_C!_NC 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_C=_HC 0.0 0.0 0.0 0.0 # styrene - generic - JT-R remove V3 - - dihedral_coeff @dihedral:CA_CA_CA_Br 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_C! 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_CM 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_CY 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_Cl 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_F~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_I~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CB_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CB_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CM_HC 0.0 0.0 0.0 0.0 # styrene - generic - JT-R remove V3 - - dihedral_coeff @dihedral:CA_CA_CT_Br 0.0 0.0 0.400 0.0 # alkyl bromide - dihedral_coeff @dihedral:CA_CA_CT_N~ 0.0 1.1 2.59 0.47 # VHL_compounds - dihedral_coeff @dihedral:CA_CA_CT_P~ 0.0 0.0 0.00 0.0 # phosphonates - dihedral_coeff @dihedral:CA_CA_Cl_XC 0.000 0.000 0.000 0.0 # halogen bond - dihedral_coeff @dihedral:CA_CA_C|_HC 0.0 0.0 -0.372 0.0 # triene - generic - dihedral_coeff @dihedral:CA_CA_C~_CT 0.0 0.2 0.0 0.0 # aryl ketone - dihedral_coeff @dihedral:CA_CA_C~_HC 0.0 0.2 0.0 0.0 # aryl aldehyde - dihedral_coeff @dihedral:CA_CA_C~_N~ 0.000 1.100 0.0 0.0 # aryl amides - dihedral_coeff @dihedral:CA_CA_C~_OH 0.0 2.100 0.0 0.0 # aryl acid, ester - dihedral_coeff @dihedral:CA_CA_C~_OS 0.0 2.100 0.0 0.0 # aryl acid, ester - dihedral_coeff @dihedral:CA_CA_C~_O~ 0.0 2.100 0.0 0.0 # aryl carbonyl - dihedral_coeff @dihedral:CA_CA_I~_XI 0.000 0.000 0.000 0.0 # halogen bond - dihedral_coeff @dihedral:CA_CA_N2_H~ 0.0 2.133 0.0 0.0 # aniline JT-R 2014/04 fit AA to MP2/au - dihedral_coeff @dihedral:CA_CA_NO_ON 0.0 1.15 0.0 0.0 # nitrobenzene - dihedral_coeff @dihedral:CA_CA_NT_CQ 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:CA_CA_NT_CR 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:CA_CA_NT_CT 0.0 3.880 0.0 0.15 # substituted-aniline JT-R 2014/04 AA/C - dihedral_coeff @dihedral:CA_CA_NT_CW 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:CA_CA_NT_H~ 0.0 2.133 0.0 0.0 # aniline JT-R 2014/04 fit AA to MP2/au - dihedral_coeff @dihedral:CA_CA_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles - dihedral_coeff @dihedral:CA_CA_N~_CQ 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:CA_CA_N~_CR 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:CA_CA_N~_CT 0.0 2.100 0.0 0.0 # N-phenylamide - dihedral_coeff @dihedral:CA_CA_N~_CW 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:CA_CA_N~_C~ 0.0 2.100 0.0 0.0 # N-phenylamide - dihedral_coeff @dihedral:CA_CA_N~_H~ 0.0 2.100 0.0 0.0 # N-phenylamide - dihedral_coeff @dihedral:CA_CA_OS_C~ 0.0 2.500 0.0 0.0 # phenyl acetate - dihedral_coeff @dihedral:CA_CA_OS_P~ 0.0 2.990 0.00 0.0 # PhOPO3 (2-) mll - dihedral_coeff @dihedral:CA_CA_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol JT-R 2014/04 AA/CM1A f - dihedral_coeff @dihedral:CA_CA_SY_CT 0.0 -0.9 0.0 0.0 # sulfone 10/00 B3LYP PhSO2Me - dihedral_coeff @dihedral:CA_CA_SY_N~ 1.656 -0.768 -0.117 0.0 # sulfonamide - dihedral_coeff @dihedral:CA_CA_Si_H~ 0.000 0.000 0.260 0.0 # silane - dihedral_coeff @dihedral:CA_CB_CA_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CB_CB_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CA_CT_CT_C~ -1.697 -0.456 0.585 0.0 # aldehyde & ketone & acyl halide - dihedral_coeff @dihedral:CA_CT_CT_N3 1.000 0.0 0.0 0.0 # phenethylammonium - JACS 119,12292(97 - dihedral_coeff @dihedral:CA_CT_CT_NT -0.800 0.0 0.0 0.0 # phenethylamines - fit " - dihedral_coeff @dihedral:CA_CT_C~_O~ 0.000 0.546 0.000 0.0 # RCOOH acid - dihedral_coeff @dihedral:CA_CT_OH_HO 0.75 0.0 0.0 0.0 # benzyl alcohols OPLS/2020 - dihedral_coeff @dihedral:CA_CT_P~_O2 0.0 0.0 0.00 0.0 # phosphonates - dihedral_coeff @dihedral:CA_CT_P~_OS 2.25 0.0 0.00 0.0 # phosphonates - dihedral_coeff @dihedral:CA_CY_CY_CM 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:CA_CY_CY_CT 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:CA_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:CA_C|_C|_C= 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:CA_C|_C|_CA 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:CA_C|_C|_CT 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:CA_C|_C|_HC 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:CA_C~_N~_CA 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CA_C~_N~_CS 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CA_C~_N~_CW 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CA_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides - dihedral_coeff @dihedral:CA_C~_OH_HO 4.000 5.000 0.00 0.0 # benzoic acids - dihedral_coeff @dihedral:CA_C~_OS_CT 4.000 5.000 0.00 0.0 # benzoic esters - dihedral_coeff @dihedral:CA_NC_CA_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_NC_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_NC_NC_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_NC_NC_CT 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_NM_CT_HC 0.000 0.000 0.000 0.0 # " - dihedral_coeff @dihedral:CA_N~_CT_HC 0.000 0.000 0.000 0.0 # " - dihedral_coeff @dihedral:CA_OS_CA_CA 3.25 2.16 1.28 0.36 # biaryl_ether_1 - dihedral_coeff @dihedral:CA_SY_CM_CM 0.500 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:CA_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:CA_SY_OH_HO 2.0 0.0 0.0 0.0 # sulfonic acid 7/08 B3LYP - dihedral_coeff @dihedral:CB_CA_CB_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CB_CA_N2_H~ 0.0 2.133 0.0 0.0 # aniline-like - dihedral_coeff @dihedral:CB_CB_CB_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CB_CB_CB_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CB_SY_CM_CM 0.500 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:CB_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:CF_CF_CF_CF 6.622 0.948 -1.388 -2.118 # perfluoroalkane JPC 105, 4118 (2001) - dihedral_coeff @dihedral:CF_CF_CF_F~ 0.300 0.0 0.400 0.0 # perfluoroalkane JPC 105, 4118 (2001) - dihedral_coeff @dihedral:CH_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:CH_C2_C2_CH -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:CH_C2_OH_HO 0.300 0.000 1.300 0.0 # Alcohols with scl14 = 2,2 - dihedral_coeff @dihedral:CK_NA_CT_CT__1 2.756 -0.872 -3.680 0.0 # Ping added,nucleoside - dihedral_coeff @dihedral:CK_NA_CT_CT__2 -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CK_NA_CT_OS -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CK_N§_CT_CT -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CK_N§_CT_OS__1 3.132 -1.491 2.744 0.0 # Ping added,nucleoside - dihedral_coeff @dihedral:CK_N§_CT_OS__2 -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CM_C=_C=_CM 1.423 4.055 0.858 0.0 # diene C=C-C=C - dihedral_coeff @dihedral:CM_C=_C=_CT 0.0 0.0 -0.372 0.0 # diene - generic - dihedral_coeff @dihedral:CM_C=_C=_HC 0.0 0.0 -0.372 0.0 # diene - generic - dihedral_coeff @dihedral:CM_C=_CA_CA 0.0 3.431 0.0 0.0 # styrene JT-R 2014/04 to MP2/aug-ccpVT - dihedral_coeff @dihedral:CM_C=_CA_NC 0.797 4.193 -0.564 -0.282 # vinylpyridine - JT-R 2014/04 fit AA t - dihedral_coeff @dihedral:CM_C=_C|_CT 0.0 0.0 -0.372 0.0 # triene - generic - dihedral_coeff @dihedral:CM_C=_C|_HC 0.0 0.0 -0.372 0.0 # triene - generic - dihedral_coeff @dihedral:CM_C=_C~_OH 3.2 -3.0 0.0 0.0 # acrylic acid - dihedral_coeff @dihedral:CM_C=_C~_O~ 2.5 6.0 0.0 0.0 # acrolein - dihedral_coeff @dihedral:CM_CA_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CM_CM_CA_CA 0.0 3.431 0.0 0.0 # styrene JT-R 2014/04 fit to MP2/aug-c - dihedral_coeff @dihedral:CM_CM_CA_NC 0.797 4.193 -0.564 -0.282 # vinylpyridine - JT-R 2014/04 fit AA t - dihedral_coeff @dihedral:CM_CM_CP_SA -2.0 4.2 -0.35 0.0 # 2-vinyl thiophenes JT-R 2014/04 fit A - dihedral_coeff @dihedral:CM_CM_CT_CT 0.346 0.405 -0.904 0.0 # alkenes - dihedral_coeff @dihedral:CM_CM_CT_F~ 0.500 0.0 0.0 0.0 # allyl CF3 - dihedral_coeff @dihedral:CM_CM_CW_CS 0.0 3.431 0.0 0.0 # vinyl pyrrole JT-R 2014/04 - dihedral_coeff @dihedral:CM_CM_CW_NA -0.70 3.60 0.0 0.0 # JT-R 2014/04 fit AA/CM1A to MP2/aug- - dihedral_coeff @dihedral:CM_CM_CW_OA 0.0 3.2 -1.3 0.0 # 2-vinylfuran JT-R 2014/04 fit AA/CM1A - dihedral_coeff @dihedral:CM_CM_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:CM_CM_C~_NM 2.000 0.000 0.0 0.0 # tertiary amide - dihedral_coeff @dihedral:CM_CM_C~_N~ 2.000 0.000 0.0 0.0 # vinyl amides - dihedral_coeff @dihedral:CM_CM_C~_OH 3.2 -3.0 0.0 0.0 # acrylic acid-like - dihedral_coeff @dihedral:CM_CM_C~_O~ 2.5 6.0 0.0 0.0 # acrolein-like - dihedral_coeff @dihedral:CM_CM_OS_CA -3.5 5.0 0.0 0.0 # phenyl vinyl ether wlj 1/19 - dihedral_coeff @dihedral:CM_CM_OS_CT -3.5 3.0 0.0 0.0 # vinyl ether - dihedral_coeff @dihedral:CM_CT_OH_HO -0.9 0.0 0.0 0.0 # allyl alcohols - dihedral_coeff @dihedral:CM_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:CM_CZ_CZ_HC 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:CM_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides - dihedral_coeff @dihedral:CP_CS_CS_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:CQ_N~_CT_CA 0.000 0.000 0.000 0.0 # - dihedral_coeff @dihedral:CQ_N~_CT_CT 0.000 0.000 0.000 0.0 # - dihedral_coeff @dihedral:CR_NA_CT_CT -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CR_NA_CT_C~ 3.42 0.2 -2.51 0.0 # VHL_5 - dihedral_coeff @dihedral:CR_NA_CT_OS -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CR_NB_CU_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CR_NB_CV_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CR_NB_CV_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CR_N§_CT_CT -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CR_N§_CT_OS -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CR_SA_CW_CV 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CS_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:CS_CP_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol - dihedral_coeff @dihedral:CS_CS_C!_NA 2.75 1.21 1.09 0.0 # biaryl_23,24 - dihedral_coeff @dihedral:CS_CS_C~_N~ 0.000 1.100 0.0 0.0 # aryl amides 6/8/06 - dihedral_coeff @dihedral:CS_CS_C~_O~ 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 - dihedral_coeff @dihedral:CS_CS_C~_S= 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 - dihedral_coeff @dihedral:CS_CW_C!_NA 2.75 1.21 1.09 0.0 # biaryl_25-27 - dihedral_coeff @dihedral:CS_CW_CT_CT 0.000 0.000 0.000 0.0 # aromatics JT-R 2014/04 added to pre - dihedral_coeff @dihedral:CS_CW_CT_C~ 0.08 -0.16 -0.33 0.43 # VHL_2 - dihedral_coeff @dihedral:CS_CW_C~_CW 0.000 1.500 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:CS_CW_C~_O~ 0.750 1.500 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:CS_CW_NS_CW 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:CS_CW_NT_CT 0.0 3.880 0.0 0.15 # substituted-aniline JT-R 2014/04 copy - dihedral_coeff @dihedral:CS_CW_NT_H~ 0.0 2.133 0.0 0.0 # aniline-like 2014/04 JT-R copy for 2- - dihedral_coeff @dihedral:CS_CW_OA_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CS_CW_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol - dihedral_coeff @dihedral:CS_C~_N~_CA 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CS_C~_N~_CS 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CS_C~_N~_CW 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CS_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides 6/8/06 - dihedral_coeff @dihedral:CT_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:CT_C=_C=_CM 0.900 0.230 -0.505 0.0 # 2-Me-1,3-butadiene - dihedral_coeff @dihedral:CT_C=_C=_CT 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:CT_C=_C=_HC 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:CT_C=_C|_CT 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:CT_CA_CA_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CT_CA_CA_CT 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CT_CM_C=_C= 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CT_CM_C=_CT 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CT_CM_C=_HC 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CT_CM_CA_CA 0.205 -0.531 0.000 0.0 # 1-methylstyrene - dihedral_coeff @dihedral:CT_CM_CM_CT 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CT_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CT_CM_CM_OH 0.0 14.0 0.0 0.0 # vinyl alcohol - dihedral_coeff @dihedral:CT_CM_CM_OS 0.0 14.0 0.0 0.0 # vinyl ether - dihedral_coeff @dihedral:CT_CM_CT_CT 2.817 -0.169 0.543 0.0 # alkenes - dihedral_coeff @dihedral:CT_CM_C°_CM 0.0 0.0 0.0 0.0 # allenes - dihedral_coeff @dihedral:CT_CP_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:CT_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:CT_CT_C+_CT 0.0 -1.0 0.00 0.0 # carbocation - dihedral_coeff @dihedral:CT_CT_C+_HC 0.0 -1.0 0.00 0.0 # carbocation - dihedral_coeff @dihedral:CT_CT_CA_CA 0.000 0.150 0.000 0.0 # ethyl benzene - dihedral_coeff @dihedral:CT_CT_CA_NC 0.0 0.0 0.418 0.183 # 2-ethylpyridine JT-R 2014/04 fit AA t - dihedral_coeff @dihedral:CT_CT_CQ_NC 0.0 0.5 -0.5 0.0 # diazine - dihedral_coeff @dihedral:CT_CT_CT_Br 0.0 0.0 0.400 0.0 # alkyl bromide - dihedral_coeff @dihedral:CT_CT_CT_CA 0.000 0.000 0.000 0.0 # alkyl benzenes - dihedral_coeff @dihedral:CT_CT_CT_CO 0.850 -0.200 0.200 0.0 # hydrocarbon OPLS/2020 - dihedral_coeff @dihedral:CT_CT_CT_CT__1 0.850 -0.200 0.200 0.0 # hydrocarbon OPLS/2020 - dihedral_coeff @dihedral:CT_CT_CT_CT__2 1.100 -0.200 0.200 0.0 # butane only OPLS/2020 - dihedral_coeff @dihedral:CT_CT_CT_CZ 0.000 -0.650 0.0 0.0 # alkyne, nitrile - dihedral_coeff @dihedral:CT_CT_CT_Cl 0.0 0.0 0.400 0.0 # alkyl chloride - dihedral_coeff @dihedral:CT_CT_CT_C~__1 -3.185 -0.825 0.493 0.0 # carboxylate ion - dihedral_coeff @dihedral:CT_CT_CT_C~__2 -1.697 -0.456 0.585 0.0 # aldehyde & ketone & acyl halide - dihedral_coeff @dihedral:CT_CT_CT_C~__3 -1.267 0.479 -0.486 0.0 # Chi-2 Gln OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_CT_C~__4 -0.885 1.025 -1.293 0.0 # Chi-2 Glu OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_CT_F~ 0.300 -0.4 0.400 0.0 # alkyl fluoride - dihedral_coeff @dihedral:CT_CT_CT_I~ 0.0 0.0 0.400 0.0 # alkyl iodide - dihedral_coeff @dihedral:CT_CT_CT_N3 2.732 -0.229 0.485 0.0 # ammonium ion all-atom - dihedral_coeff @dihedral:CT_CT_CT_NT 2.392 -0.674 0.550 0.0 # amine all-atom - dihedral_coeff @dihedral:CT_CT_CT_OH__1 2.0 -0.20 0.0 0.0 # alcohols OPLS/2020 - dihedral_coeff @dihedral:CT_CT_CT_OH__2 -1.552 0.0 0.000 0.0 # polyols AA - dihedral_coeff @dihedral:CT_CT_CT_OS 1.3 -0.50 0.0 0.0 # ethers OPLS/2020 - dihedral_coeff @dihedral:CT_CT_CT_SH 1.262 -0.198 0.465 0.0 # thiol all-atom (mod 11/99) - dihedral_coeff @dihedral:CT_CT_CT_SY 1.262 -0.198 0.465 0.0 # (mod 11/99) - dihedral_coeff @dihedral:CT_CT_CT_Si 0.400 0.000 0.200 0.0 # silane 1-silabutane - dihedral_coeff @dihedral:CT_CT_CT_S~ -1.565 -0.009 -0.450 0.0 # sulfide all-atom, Met OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_CW_NA 1.244 0.000 0.167 0.0 # 2-alkyl pyrrole - JT-R 2014/04 AA/CM1 - dihedral_coeff @dihedral:CT_CT_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:CT_CT_C~_Br 0.0 0.0 0.0 0.0 # acyl halide - dihedral_coeff @dihedral:CT_CT_C~_CT 1.454 -0.144 -0.775 0.0 # ketone - dihedral_coeff @dihedral:CT_CT_C~_Cl 0.0 0.0 0.0 0.0 # acyl halide - dihedral_coeff @dihedral:CT_CT_C~_F~ 0.0 0.0 0.0 0.0 # acyl halide - dihedral_coeff @dihedral:CT_CT_C~_HC 0.0 0.0 0.0 0.0 # aldehyde - dihedral_coeff @dihedral:CT_CT_C~_N~__1 1.779 0.419 -0.110 0.0 # Psi' peptides AA/M - dihedral_coeff @dihedral:CT_CT_C~_N~__2 2.844 -0.361 -0.325 0.0 # propanamide OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_C~_N~__3 3.260 0.440 0.600 0.0 # lastl (psi) torsion for beta-3-peptid - dihedral_coeff @dihedral:CT_CT_C~_N~__4 5.029 0.719 2.240 0.0 # Psi' Pro OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_C~_N~__5 1.494 -0.511 0.125 0.0 # Chi-2 Asn OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_C~_O2 0.000 1.000 1.350 0.0 # Chi-2 Asp OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_C~_OH__1 1.000 0.546 0.450 0.0 # RCOOH acid - dihedral_coeff @dihedral:CT_CT_C~_OH__2 0.0 1.412 0.00 0.0 # dicarboxylic acid - dihedral_coeff @dihedral:CT_CT_C~_OS 0.000 0.000 -0.5530 0.0 # esters - dihedral_coeff @dihedral:CT_CT_C~_O~__1 0.000 0.000 0.000 0.0 # peptides - dihedral_coeff @dihedral:CT_CT_C~_O~__2 0.406 1.304 0.139 0.0 # propanamide OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_C~_O~__3 0.000 0.546 0.000 0.0 # RCOOH acid - dihedral_coeff @dihedral:CT_CT_C~_O~__4 -0.750 -0.550 -0.250 0.0 # dicarboxylic acid - dihedral_coeff @dihedral:CT_CT_C~_O~__5 -0.277 1.228 -0.694 0.0 # aldehyde & ketone & acyl halide - dihedral_coeff @dihedral:CT_CT_C~_O~__6 -1.000 -1.900 -0.900 0.0 # 1,2-diacid monoanion - dihedral_coeff @dihedral:CT_CT_C~_O~__7 1.656 1.304 0.439 0.0 # Chi-2' Asn OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_N2_CA 1.829 0.243 -0.498 0.0 # ethylguanidinium ion - dihedral_coeff @dihedral:CT_CT_N2_H3 -0.190 -0.417 0.418 0.0 # guanidinium - dihedral_coeff @dihedral:CT_CT_N2_H~ -0.190 -0.417 0.418 0.0 # guanidinium - dihedral_coeff @dihedral:CT_CT_N3_CT 1.4379 -0.1238 0.2639 0.0 # 2ary ammonium - dihedral_coeff @dihedral:CT_CT_N3_H~ 0.000 0.000 0.347 0.0 # ammonium ion all-atom - dihedral_coeff @dihedral:CT_CT_NC_NZ 0.0 0.0 0.0 0.0 # azides - dihedral_coeff @dihedral:CT_CT_NM_CT 2.859 2.058 -11.266 0.0 # - dihedral_coeff @dihedral:CT_CT_NO_ON 0.0 0.40 0.0 0.0 # nitroethane - dihedral_coeff @dihedral:CT_CT_NT_H~__1 -0.190 -0.417 0.418 0.0 # amine all-atom See 197. - dihedral_coeff @dihedral:CT_CT_NT_H~__2 0.000 4.000 0.000 0.0 # azetidine - 4 membered cyclic amines - dihedral_coeff @dihedral:CT_CT_NT_H~__3 0.200 -0.417 0.418 0.0 # pyrrolidine 5 membered cyclic amines - dihedral_coeff @dihedral:CT_CT_NT_H~__4 0.819 -0.417 0.418 0.0 # cyclic amines - dihedral_coeff @dihedral:CT_CT_NT_H~__5 1.522 -0.417 0.418 0.0 # cyclic 1,4-diamines - dihedral_coeff @dihedral:CT_CT_N~_CT 2.859 2.058 -11.266 0.0 # " chi4 CG-CD-N-CA - dihedral_coeff @dihedral:CT_CT_N~_SY 2.929 -2.533 0.497 0.0 # sulfonamide - dihedral_coeff @dihedral:CT_CT_OH_HO__1 -0.5 0.2 0.3 0.0 # alcohols OPLS/2020 - dihedral_coeff @dihedral:CT_CT_OH_HO__2 2.674 -2.883 1.026 0.0 # hexopyranoses - dihedral_coeff @dihedral:CT_CT_OS_C~ -1.220 -0.126 0.4220 0.0 # esters - dihedral_coeff @dihedral:CT_CT_OS_P~ -1.42 -0.62 0.1 0.0 # methyl ethyl phosphate - dihedral_coeff @dihedral:CT_CT_P+_CT 1.000 -0.500 0.500 0.0 # " - dihedral_coeff @dihedral:CT_CT_SH_HS -0.759 -0.282 0.680 0.0 # thiol all-atom (mod 11/99) - dihedral_coeff @dihedral:CT_CT_SY_CT 0.0 0.0 0.0 0.0 # sulfone - dihedral_coeff @dihedral:CT_CT_SY_OY 0.0 0.0 0.0 0.0 # sulfone - dihedral_coeff @dihedral:CT_CT_Si_CT 0.800 0.000 0.200 0.0 # silane 2-silabutane - dihedral_coeff @dihedral:CT_CT_Si_H~ 0.000 0.000 0.260 0.0 # silane 1-silapropane - dihedral_coeff @dihedral:CT_CT_S~_CT 0.925 -0.576 0.677 0.0 # sulfide all-atom - dihedral_coeff @dihedral:CT_CT_S~_S~ 1.941 -0.836 0.935 0.0 # disulfide all-atom - dihedral_coeff @dihedral:CT_CW_OA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans - dihedral_coeff @dihedral:CT_CY_CM_CM 0.000 0.500 0.000 0.0 # vinylcyclopropane 6/23 - dihedral_coeff @dihedral:CT_CY_CY_CT 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:CT_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:CT_CZ_CZ_CM 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:CT_CZ_CZ_CT 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:CT_CZ_CZ_C| 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:CT_C|_C=_CT 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:CT_C|_C=_HC 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:CT_C|_CA_CA 0.205 -0.531 0.000 0.0 # 1-methylstyrene - dihedral_coeff @dihedral:CT_C|_C|_C= 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:CT_C|_C|_CT 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:CT_C~_C=_CM 0.8 -3.0 0.0 0.0 # methyl vinyl ketone - dihedral_coeff @dihedral:CT_C~_C~_CT 0.700 -1.500 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:CT_C~_NC_CT 0.0 14.0 0.0 0.0 # imine - dihedral_coeff @dihedral:CT_C~_NM_CT 0.000 4.900 0.000 0.0 # tert. amides 2/29/04 - dihedral_coeff @dihedral:CT_C~_N~_CA 2.300 6.089 0.000 0.0 # - dihedral_coeff @dihedral:CT_C~_N~_CT 2.300 6.089 0.000 0.0 # amides - V1 changed to 2.3 - dihedral_coeff @dihedral:CT_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides - dihedral_coeff @dihedral:CT_C~_N~_OH 4.542 6.603 1.045 0.0 # hydroxamic acids - dihedral_coeff @dihedral:CT_C~_OH_HO__1 1.500 5.500 0.00 0.0 # carboxylic acid - aliphatic - dihedral_coeff @dihedral:CT_C~_OH_HO__2 3.200 4.900 0.000 0.0 # 1,2-diacid monoanion - dihedral_coeff @dihedral:CT_C~_OS_CA 1.500 5.000 0.000 0.0 # phenyl acetate - dihedral_coeff @dihedral:CT_C~_OS_CT 4.669 5.124 0.0000 0.0 # esters - dihedral_coeff @dihedral:CT_N2_CA_N2 0.000 7.936 0.000 0.0 # methylguanidinium ion - dihedral_coeff @dihedral:CT_N2_CT_HC 0.000 0.000 0.000 0.0 # tert. amide - dihedral_coeff @dihedral:CT_N3_CA_CA 0.000 0.000 0.000 0.0 # anilinium ion - dihedral_coeff @dihedral:CT_NC_NC_CT 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CT_NC_NZ_NZ 0.0 0.0 0.0 0.0 # azides - dihedral_coeff @dihedral:CT_NM_CT_CT 4.753 -0.734 0.00 0.0 # - dihedral_coeff @dihedral:CT_NM_CT_C~ -1.737 1.251 -3.501 0.0 # - dihedral_coeff @dihedral:CT_NM_CT_HC 0.000 0.000 0.000 0.0 # tert. amide - dihedral_coeff @dihedral:CT_NS_CW_C! 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:CT_NS_CW_CS 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:CT_NT_CP_SA -1.10 0.12 0.0 0.6 # 2-amino thiophenes JT-R 2014/04 fit A - dihedral_coeff @dihedral:CT_NT_CT_CT__1 0.416 -0.128 0.695 0.0 # amine (repeated here so taken first b - dihedral_coeff @dihedral:CT_NT_CT_CT__2 1.536 -0.128 0.695 0.0 # exocyclic amines - dihedral_coeff @dihedral:CT_NT_CT_CT__3 1.464 -0.128 0.695 0.0 # exocyclic 1,4-diamines - dihedral_coeff @dihedral:CT_NT_CT_CT__4 0.416 -0.128 0.695 0.0 # amine all-atom - dihedral_coeff @dihedral:CT_NT_NT_CT 0.0 0.0 0.3 0.0 # generic hydrazines - dihedral_coeff @dihedral:CT_NT_NT_H~ 0.0 0.0 0.3 0.0 # generic - dihedral_coeff @dihedral:CT_NT_OH_HO 0.0 0.0 0.3 0.0 # generic - dihedral_coeff @dihedral:CT_NT_OS_CT 0.0 0.0 0.3 0.0 # generic hydroxylamines - dihedral_coeff @dihedral:CT_NY_CA_NC 0.000 3.651 0.000 0.0 # neutral arg - dihedral_coeff @dihedral:CT_N~_CT_CT 4.753 -0.734 0.00 0.0 # " CD-N-CA-CB JT-R 2/10/97 - dihedral_coeff @dihedral:CT_N~_CT_C~ -1.737 1.251 -3.501 0.0 # Proline phi CD-N-CA-C (fit to AM1) - dihedral_coeff @dihedral:CT_N~_CT_HC 0.000 0.000 0.000 0.0 # tert. amide - dihedral_coeff @dihedral:CT_N~_SY_CA 2.074 -2.966 2.473 0.0 # sulfonamide - dihedral_coeff @dihedral:CT_OS_CA_CA 0.0 3.37 0.0 0.30 # anisole JT-R 2014/04 fit to MP2/aug-c - dihedral_coeff @dihedral:CT_OS_CA_NC 0.0 4.7 0.0 0.0 # 2-methoxypyridine JT-R 2014/04 fit C - dihedral_coeff @dihedral:CT_OS_CM_CT 0.250 -0.25 0.500 0.0 # ethers AA OPLS/2020 - dihedral_coeff @dihedral:CT_OS_CO_CT 0.250 -0.25 0.500 0.0 # ethers AA OPLS/2020 - dihedral_coeff @dihedral:CT_OS_CO_OH -0.375 -1.358 0.004 0.0 # hexopyranoses - dihedral_coeff @dihedral:CT_OS_CO_OS -0.375 -1.358 0.004 0.0 # hexopyranoses - dihedral_coeff @dihedral:CT_OS_CP_SA 0.61 0.0 0.5 0.0 # 2-methoxy thiophenes JT-R 2014/04 fit - dihedral_coeff @dihedral:CT_OS_CQ_NC 0.0 5.2 0.0 0.0 # diazine - dihedral_coeff @dihedral:CT_OS_CT_CT 0.250 -0.25 0.500 0.0 # ethers AA OPLS/2020 - dihedral_coeff @dihedral:CT_OS_CW_CS 0.0 3.37 0.0 0.30 # - JT-R 2014/04 added for 2-MeOPyrrol - dihedral_coeff @dihedral:CT_OS_CW_NA 1.165 0.285 0.0 0.0 # 2-MeOPyrrole JT-R 2014/04 fit AA/CM1A - dihedral_coeff @dihedral:CT_P~_OS_CT 3.5 -3.3 1.50 0.0 # phosphonates - dihedral_coeff @dihedral:CT_SY_CM_CM 0.500 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:CT_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:CT_SY_OH_HO -0.75 0.0 0.0 0.0 # sulfonic acid 7/08 B3LYP - dihedral_coeff @dihedral:CT_Si_CT_HC 0.000 0.000 0.180 0.0 # silane 2-silapropane - dihedral_coeff @dihedral:CT_Si_OH_HO 0.000 0.000 0.180 0.0 # tentative - dihedral_coeff @dihedral:CT_Si_OS_CT 1.000 0.000 0.000 0.0 # tentative - dihedral_coeff @dihedral:CT_Si_Si_CT 1.000 -0.200 0.000 0.0 # disilane - dihedral_coeff @dihedral:CT_Si_Si_H~ 0.000 0.000 0.100 0.0 # disilane - dihedral_coeff @dihedral:CT_S~_CA_CA 0.000 2.151 0.000 0.295 # thioanisole JT-R 2014/04 fit AA,CM1A - dihedral_coeff @dihedral:CT_S~_CA_NC 1.51 4.0 0.7 0.0 # 2-thiomethylpyridine JT-R 2014/04 fit - dihedral_coeff @dihedral:CT_S~_CP_SA 0.33 -2.30 0.275 0.0 # 2-thiol thiophenes JT-R 2014/04 fit A - dihedral_coeff @dihedral:CT_S~_CQ_NC 0.0 4.8 0.0 0.0 # diazine - dihedral_coeff @dihedral:CT_S~_CW_CS 0.000 2.660 0.000 0.326 # copy for methylthiopyrrole JT-R - dihedral_coeff @dihedral:CT_S~_CW_NA 0.556 -3.865 0.0 0.0 # 2-thiomethoxypyrrole JT-R 2014/04 fit - dihedral_coeff @dihedral:CT_S~_S~_CT 0.000 -7.414 1.705 0.0 # disulfide all-atom - dihedral_coeff @dihedral:CU_CW_OA_CR 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CU_CW_SA_CR 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CW_CS_C!_NA 1.5 1.5 0.87 0.0 # biaryl_23 - dihedral_coeff @dihedral:CW_CS_CB_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CW_CS_CS_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans - dihedral_coeff @dihedral:CW_CS_C~_N~ 0.000 1.100 0.0 0.0 # aryl amides 6/8/06 - dihedral_coeff @dihedral:CW_CS_C~_O~ 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 - dihedral_coeff @dihedral:CW_CS_C~_S= 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 - dihedral_coeff @dihedral:CW_CU_C!_CA -0.400 -0.300 0.500 0.0 # biaryl 4-pyridyltriazole djc 3/15 - dihedral_coeff @dihedral:CW_CV_CT_C~ 0.000 0.000 0.000 0.0 # VHL_3 - dihedral_coeff @dihedral:CW_CW_N~_C~ 0.0 3.0 0.0 0.0 # - dihedral_coeff @dihedral:CW_C~_N~_CA 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CW_C~_N~_CS 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CW_C~_N~_CW 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CW_NA_CT_C~ 1.82 -0.78 -1.92 0.0 # VHL_5 - dihedral_coeff @dihedral:CW_NA_CW_C! 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:CW_NA_CW_CS 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:CW_NX_C!_NA 0.0 1.28 0.65 -0.23 # biaryl_30 - dihedral_coeff @dihedral:CW_OA_CR_NB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CW_OA_CW_OS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2MeOFuran - dihedral_coeff @dihedral:CW_OA_CW_S~ 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2MeOFuran - dihedral_coeff @dihedral:CW_SA_CR_NB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CY_CA_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CY_CW_OA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans - dihedral_coeff @dihedral:CY_CY_CA_CA 0.0 1.9 0.0 0.0 # cyclopropylbenzene 2014/04 JT-R fit - dihedral_coeff @dihedral:CY_CY_CA_NC -0.7 4.30 1.1 0.0 # cyclopropylpyridine JT-R 2014/04 fit - dihedral_coeff @dihedral:CY_CY_CM_CM 1.000 2.000 1.000 0.0 # vinylcyclopropane 6/23 - dihedral_coeff @dihedral:CY_CY_CW_CS 0.0 1.9 0.0 0.0 # cyclopropylpyrrole 2014/04 JT-R fit - dihedral_coeff @dihedral:CY_CY_CW_OA -0.129 -0.71 2.18 0.0 # 2-cyclopropylfuran JT-R 2014/04 fit A - dihedral_coeff @dihedral:CY_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:CY_CY_C^_N^ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:CY_CY_C^_O~ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:CY_CY_N~_H~ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:CY_C^_N^_CA 2.300 6.089 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:CY_C^_N^_CT 2.300 6.089 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:CY_C^_N^_CY 2.300 6.089 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:CY_C^_N^_H~ 0.000 4.900 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:CY_N~_CT_CT 2.300 6.089 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:CZ_CM_CM_CT 0.0 14.0 0.0 0.0 # enyne - dihedral_coeff @dihedral:CZ_CM_CM_HC 0.0 14.0 0.0 0.0 # enyne - dihedral_coeff @dihedral:CZ_CZ_CM_CT 0.000 0.000 0.000 0.0 # enynes - dihedral_coeff @dihedral:CZ_CZ_CM_HC 0.000 0.000 0.000 0.0 # enynes - dihedral_coeff @dihedral:C^_CY_N~_H~ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:Cl_CM_CM_Cl -1.6 14.0 0.0 0.0 # chloroalkene - dihedral_coeff @dihedral:Cl_CM_CM_HC 0.0 14.0 0.0 0.0 # chloroalkene - dihedral_coeff @dihedral:Cl_CT_CA_CA 0.000 -0.400 0.000 0.0 # chloromethyl benzene - Theochem 418(1 - dihedral_coeff @dihedral:Cl_CT_CT_Cl -0.25 0.0 0.000 0.0 # dichloride - dihedral_coeff @dihedral:Cl_CT_C~_N~ 0.650 0.000 0.000 0.0 # 2-chloroamide wlj fit to 6-31G* - dihedral_coeff @dihedral:Cl_CT_C~_O~ -0.650 0.000 0.000 0.0 # 2-chloroamide wlj fit to 6-31G* - dihedral_coeff @dihedral:C|_C!_C!_NC 0.0 2.01 0.0 0.0 # biaryl_22 - dihedral_coeff @dihedral:C|_C!_CP_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C|_C!_CP_S~ 0.0 1.33 0.0 0.0 # biaryl_26 - dihedral_coeff @dihedral:C|_C!_CR_NA 0.0 2.0 0.0 0.0 # biaryl_29 - dihedral_coeff @dihedral:C|_C!_CR_NB 0.0 1.59 0.0 0.0 # biaryl_29 - dihedral_coeff @dihedral:C|_C!_CS_CP 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C|_C!_CS_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C|_C!_CS_CW 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C|_C!_CW_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C|_C!_CW_NA 0.0 2.0 0.0 0.0 # biaryl_27 - dihedral_coeff @dihedral:C|_C!_CW_NS 0.0 3.01 0.0 0.22 # biaryl_28 keep V4 - dihedral_coeff @dihedral:C|_C!_CW_OS 0.0 1.73 0.0 0.0 # biaryl_25 - dihedral_coeff @dihedral:C|_C!_NX_CW 0.0 1.47 0.0 -0.07 # biaryl_30 - dihedral_coeff @dihedral:C|_C=_CM_CT 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:C|_C=_CM_HC 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:C|_CA_CA_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C|_CA_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C|_C|_C=_CM 1.423 4.055 0.858 0.0 # triene C=C-C=C - dihedral_coeff @dihedral:C|_C|_C=_CT 0.0 0.0 -0.372 0.0 # triene - generic - dihedral_coeff @dihedral:C|_C|_C=_HC 0.0 0.0 -0.372 0.0 # triene - generic - dihedral_coeff @dihedral:C|_C|_CA_CA 1.241 3.353 -0.286 0.0 # stilbene - dihedral_coeff @dihedral:C|_C|_CT_CT 0.346 0.405 -0.904 0.0 # alkenes - dihedral_coeff @dihedral:C|_C|_C|_C= 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:C|_C|_C|_CA 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:C|_C|_C|_CT 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:C|_C|_C|_C| 1.423 4.055 0.858 0.0 # polyene C=C-C=C - dihedral_coeff @dihedral:C|_C|_C|_HC 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:C|_C|_C~_OH 3.2 -3.0 0.0 0.0 # acrylic acid-like - dihedral_coeff @dihedral:C|_C|_C~_O~ 2.5 6.0 0.0 0.0 # acrolein-like - dihedral_coeff @dihedral:C~_C=_C=_C~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C~_C=_CM_N~ 0.0 14.0 0.0 0.0 # conj. amide - dihedral_coeff @dihedral:C~_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:C~_CM_CM_N~ 0.0 14.0 0.0 0.0 # conj. amide - dihedral_coeff @dihedral:C~_CT_CT_CA -1.406 1.777 0.000 0.0 # Chi-1' Phe, Tyr OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__1 -2.060 -0.313 0.315 0.0 # butanamide - dihedral_coeff @dihedral:C~_CT_CT_CT__2 -1.751 1.606 0.000 0.0 # Chi-1' Leu OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__3 2.994 0.252 0.300 0.0 # Chi-1 Val,Ile OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__4 -1.422 1.068 0.000 0.0 # Chi-1' Val,Ile OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__5 -0.911 0.699 0.000 0.0 # Chi-1' Met OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__6 -1.764 0.700 0.000 0.0 # Chi-1' Glu OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__7 -2.538 0.911 0.000 0.0 # Chi-1' Gln,Glh,Lys,Lyn,Arn OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__8 -1.971 0.770 0.000 0.0 # Chi-1' Arg OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__9 -4.16 -0.76 0.96 0.16 # alkyl_hydantoin - dihedral_coeff @dihedral:C~_CT_CT_CV -1.282 1.645 -0.017 0.0 # Chi-1' Hie OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CW -1.282 1.645 -0.017 0.0 # Chi-1' Hie OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CX -1.708 1.516 -0.502 0.0 # Chi-1' Hip OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_C~__1 -0.550 0.000 1.000 0.0 # dicarboxylic acid - dihedral_coeff @dihedral:C~_CT_CT_C~__2 0.800 0.000 0.900 0.0 # 1,2-diacid monoanion - dihedral_coeff @dihedral:C~_CT_CT_C~__3 1.543 0.696 0.000 0.0 # Chi-1' Asp,Ash OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_C~__4 0.598 1.558 0.255 0.0 # Chi-1' Asn OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_HC 0.0 0.0 0.074 0.0 # dicarboxylic acid - dihedral_coeff @dihedral:C~_CT_CT_OH -5.793 0.405 0.000 0.0 # Chi-1 for Ser & Thr OPLS-AA/M - dihedral_coeff @dihedral:C~_C~_CT_HC 0.000 0.000 0.085 0.0 # dicarbonyls " - dihedral_coeff @dihedral:C~_C~_N~_CT 0.400 4.900 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:C~_C~_OH_HO 3.000 5.500 0.00 0.0 # oxalic acid, etc. - dihedral_coeff @dihedral:C~_N=_C=_CM 0.000 1.300 2.200 0.0 # azadiene fit to Wiberg MP3 - dihedral_coeff @dihedral:C~_NC_OH_HO 3.0 3.0 0.0 0.0 # oxime B3LYP/6-31G* - dihedral_coeff @dihedral:C~_NC_OS_CT 3.0 3.0 0.0 0.0 # oxime 11/00 - dihedral_coeff @dihedral:C~_NM_CT_CT -1.396 -0.427 0.000 0.0 # tertiary amide - dihedral_coeff @dihedral:C~_NM_CT_HC 0.000 0.000 -0.139 0.0 # tertiary amide - dihedral_coeff @dihedral:C~_N~_CT_CT__1 -0.682 0.130 0.338 0.0 # Phi' peptides AA/M - dihedral_coeff @dihedral:C~_N~_CT_CT__2 -1.396 -0.427 0.000 0.0 # N-ethylformamide - dihedral_coeff @dihedral:C~_N~_CT_CT__3 1.130 -1.420 0.440 0.0 # first (theta) torsion for beta-3-pept - dihedral_coeff @dihedral:C~_N~_CT_C~ -2.511 0.210 -0.200 0.0 # Phi peptides AA/M - dihedral_coeff @dihedral:C~_N~_CT_HC__1 0.0 0.0 0.0 0.0 # Phi" peptides AA - dihedral_coeff @dihedral:C~_N~_CT_HC__2 0.000 0.000 -0.139 0.0 # N-methylformamide - dihedral_coeff @dihedral:C~_N~_CY_CY__1 -1.396 -0.427 0.000 0.0 # small ring - dihedral_coeff @dihedral:C~_N~_CY_CY__2 -0.71 2.1 -1.83 0.0 # biaryl_ether_15_scan_2 - dihedral_coeff @dihedral:C~_N~_CY_C^ -1.396 -0.427 0.000 0.0 # small ring - dihedral_coeff @dihedral:C~_N~_OH_HO 5.519 -6.700 0.581 0.0 # hydroxamic acids - dihedral_coeff @dihedral:C~_OS_CT_HC 0.000 0.000 0.1980 0.0 # esters - dihedral_coeff @dihedral:F~_CF_CF_F~ -2.5 0.0 0.250 0.0 # perfluoroalkane JPC 105, 4118 (2001) - dihedral_coeff @dihedral:F~_CT_CA_CA 0.000 0.450 0.000 0.0 # fluoromethyl benzene - Theochem 418(1 - dihedral_coeff @dihedral:F~_CT_CT_Cl -1.0 0.0 0.250 0.0 # 1,2-chlorofluoro ethane - dihedral_coeff @dihedral:F~_CT_CT_F~ -2.5 0.0 0.250 0.0 # 1,2-difluoride - dihedral_coeff @dihedral:F~_CT_CT_HC 0.000 0.000 0.3137 0.0 # trifluoroethanol - dihedral_coeff @dihedral:F~_CT_CT_OH 0.000 0.000 0.5401 0.0 # trifluoroethanol - dihedral_coeff @dihedral:H3_N3_CA_CA 0.000 0.000 0.000 0.0 # anilinium - dihedral_coeff @dihedral:H3_N3_CT_HC 0.000 0.000 0.300 0.0 # ammonium - dihedral_coeff @dihedral:HA_CA_C!_C! 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_C!_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_Br 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_CT 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_Cl 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_F~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_I~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_NT 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CB_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CB_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CU_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CM_C!_N~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CP_CS_CS 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:HA_CS_CP_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CS_CS_CP 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CS_CS_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CS_CS_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CS_CW_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_CS_CS 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_CV_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_CW_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_NA_CW 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_NS_CT 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_NS_CW 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_OA_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_SA_CR 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HC_C=_C=_HC 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:HC_C=_CA_NC 0.000 0.000 0.000 0.0 # vinylpyridine - JT-R 2014/04 - dihedral_coeff @dihedral:HC_C=_CP_SA 0.000 0.000 0.000 0.0 # vinylthiophene - JT-R 2014/04 - dihedral_coeff @dihedral:HC_C=_C|_CT 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:HC_C=_C|_HC 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:HC_C=_N=_C~ 0.0 0.0 -0.372 0.0 # azadiene - dihedral_coeff @dihedral:HC_CM_C=_C= 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:HC_CM_C=_CT 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:HC_CM_C=_HC 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:HC_CM_CA_NC 0.000 0.000 0.000 0.0 # vinylpyridine - JT-R 2014/04 - dihedral_coeff @dihedral:HC_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:HC_CM_CM_OH 0.0 14.0 0.0 0.0 # vinyl alcohol - dihedral_coeff @dihedral:HC_CM_CM_OS 0.0 14.0 0.0 0.0 # vinyl ether - dihedral_coeff @dihedral:HC_CM_CP_SA 0.000 0.000 0.000 0.0 # vinylthiophene - JT-R 2014/04 - dihedral_coeff @dihedral:HC_CM_CT_CT 0.000 0.000 0.300 0.0 # hydrocarbon - dihedral_coeff @dihedral:HC_CM_CT_HC 0.000 0.000 0.318 0.0 # alkene - dihedral_coeff @dihedral:HC_CM_C~_NM 0.000 0.000 0.000 0.0 # - dihedral_coeff @dihedral:HC_CM_C~_N~ 0.000 0.000 0.000 0.0 # - dihedral_coeff @dihedral:HC_CM_C~_O~ 0.000 0.000 0.000 0.0 # - dihedral_coeff @dihedral:HC_CM_C°_CM 0.0 0.0 0.0 0.0 # allenes - dihedral_coeff @dihedral:HC_CM_OS_CT 0.0 0.0 0.76 0.0 # ethers AA - dihedral_coeff @dihedral:HC_CO_CA_CA 0.000 0.000 0.000 0.0 # phenylacetal - dihedral_coeff @dihedral:HC_CO_CT_CT 0.000 0.000 0.300 0.0 # acetal - dihedral_coeff @dihedral:HC_CO_OS_CT 0.0 0.0 0.76 0.0 # ethers AA - dihedral_coeff @dihedral:HC_CT_C=_C= 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 - dihedral_coeff @dihedral:HC_CT_C=_CM 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 - dihedral_coeff @dihedral:HC_CT_C=_C| 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 - dihedral_coeff @dihedral:HC_CT_CA_CA 0.000 0.000 0.000 0.0 # ethyl benzene, toluene - dihedral_coeff @dihedral:HC_CT_CM_C= 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 - dihedral_coeff @dihedral:HC_CT_CM_CM 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 - dihedral_coeff @dihedral:HC_CT_CM_CT 0.0 0.0 0.300 0.0 # alkenes - dihedral_coeff @dihedral:HC_CT_CM_C° 0.0 0.0 -0.250 0.0 # allenes B3LYP/631Gdp - dihedral_coeff @dihedral:HC_CT_CO_OS 0.0 0.0 0.300 0.0 # alcohols, ethers AA - dihedral_coeff @dihedral:HC_CT_CT_Br 0.0 0.0 0.400 0.0 # alkyl bromide - dihedral_coeff @dihedral:HC_CT_CT_CA 0.000 0.000 0.462 0.0 # ethyl benzene - dihedral_coeff @dihedral:HC_CT_CT_CK 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CT_CM 0.000 0.000 0.366 0.0 # alkene - dihedral_coeff @dihedral:HC_CT_CT_CO 0.000 0.000 0.300 0.0 # acetal - dihedral_coeff @dihedral:HC_CT_CT_CQ 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CT_CR 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CT_CS 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CT_CT 0.000 0.000 0.300 0.0 # hydrocarbon - dihedral_coeff @dihedral:HC_CT_CT_CU 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CT_CV 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CT_CW 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CT_CZ 0.000 0.000 0.366 0.0 # alkyne, nitrile - dihedral_coeff @dihedral:HC_CT_CT_Cl 0.0 0.0 0.400 0.0 # alkyl chloride - dihedral_coeff @dihedral:HC_CT_CT_C| 0.000 0.000 0.366 0.0 # alkene - dihedral_coeff @dihedral:HC_CT_CT_C~ 0.000 0.000 -0.100 0.0 # all carbonyls - dihedral_coeff @dihedral:HC_CT_CT_C⟮ 0.000 0.000 -0.076 0.0 # aldehyde & ketone & acyl halide - dihedral_coeff @dihedral:HC_CT_CT_F~ 0.0 0.0 0.400 0.0 # alkyl fluoride - dihedral_coeff @dihedral:HC_CT_CT_HC 0.000 0.000 0.300 0.0 # hydrocarbon 11/99 - dihedral_coeff @dihedral:HC_CT_CT_I~ 0.0 0.0 0.400 0.0 # alkyl iodide - dihedral_coeff @dihedral:HC_CT_CT_N2 0.000 0.000 -0.582 0.0 # ethylguanidinium ion - dihedral_coeff @dihedral:HC_CT_CT_N3 0.000 0.000 0.384 0.0 # ammonium ion all-atom - dihedral_coeff @dihedral:HC_CT_CT_NO 0.000 0.000 -0.225 0.0 # nitroethane - dihedral_coeff @dihedral:HC_CT_CT_NT -1.013 -0.709 0.473 0.0 # amine all-atom - dihedral_coeff @dihedral:HC_CT_CT_OH 0.0 0.0 0.300 0.0 # alcohols, ethers OPLS/2020 - dihedral_coeff @dihedral:HC_CT_CT_OS 0.0 0.0 0.300 0.0 # alcohols, ethers AA - dihedral_coeff @dihedral:HC_CT_CT_P+ 0.000 0.000 0.300 0.0 # " - dihedral_coeff @dihedral:HC_CT_CT_SH 0.000 0.000 0.452 0.0 # thiol all-atom - dihedral_coeff @dihedral:HC_CT_CT_SY__1 0.000 0.000 0.452 0.0 # - dihedral_coeff @dihedral:HC_CT_CT_SY__2 0.0 0.0 0.3500 0.0 # sulfone - dihedral_coeff @dihedral:HC_CT_CT_S~ 0.000 0.000 0.452 0.0 # sulfide all-atom - dihedral_coeff @dihedral:HC_CT_CW_OA 0.0 0.0 0.340 0.0 # 2-Methyl Furan JT-R 2014/04 fit AA/CM - dihedral_coeff @dihedral:HC_CT_CY_CT 0.000 0.000 0.300 0.0 # small ring - dihedral_coeff @dihedral:HC_CT_CY_CY 0.000 0.000 0.300 0.0 # small ring - dihedral_coeff @dihedral:HC_CT_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:HC_CT_C|_CT 0.0 0.0 0.300 0.0 # alkenes - dihedral_coeff @dihedral:HC_CT_C|_C| 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 - dihedral_coeff @dihedral:HC_CT_C~_Br 0.0 0.0 0.360 0.0 # acyl halide - dihedral_coeff @dihedral:HC_CT_C~_CA 0.0 0.0 0.275 0.0 # ketone - dihedral_coeff @dihedral:HC_CT_C~_CT 0.0 0.0 0.275 0.0 # ketone - dihedral_coeff @dihedral:HC_CT_C~_Cl 0.0 0.0 0.360 0.0 # acyl halide - dihedral_coeff @dihedral:HC_CT_C~_F~ 0.0 0.0 0.360 0.0 # acyl halide - dihedral_coeff @dihedral:HC_CT_C~_HC 0.0 0.0 0.360 0.0 # aldehyde - dihedral_coeff @dihedral:HC_CT_C~_NM 0.000 0.000 0.000 0.0 # - dihedral_coeff @dihedral:HC_CT_C~_N~ 0.000 0.000 0.000 0.0 # Psi" peptides AA, all amides - dihedral_coeff @dihedral:HC_CT_C~_O2 0.0 0.0 0.0 0.0 # caboxylates - dihedral_coeff @dihedral:HC_CT_C~_OH 0.0 0.0 0.0 0.0 # acids - dihedral_coeff @dihedral:HC_CT_C~_OS 0.000 0.000 0.1320 0.0 # esters - dihedral_coeff @dihedral:HC_CT_C~_O~ 0.000 0.000 0.000 0.0 # all carbonyls - dihedral_coeff @dihedral:HC_CT_C~_S= 0.0 0.0 0.0 0.0 # thiocarbonyl - dihedral_coeff @dihedral:HC_CT_N2_CA 0.000 0.000 0.177 0.0 # methylguanidinium ion - dihedral_coeff @dihedral:HC_CT_N2_H~ 0.000 0.000 0.000 0.0 # methylguanidinium ion - dihedral_coeff @dihedral:HC_CT_N3_CA 0.000 0.000 0.462 0.0 # anilinium - dihedral_coeff @dihedral:HC_CT_N3_CT 0.0 0.0 0.3017 0.0 # 2ary ammonium - dihedral_coeff @dihedral:HC_CT_N3_H~ 0.000 0.000 0.261 0.0 # ammonium ion all-atom - dihedral_coeff @dihedral:HC_CT_NO_ON 0.000 0.000 0.000 0.0 # nitro compounds - dihedral_coeff @dihedral:HC_CT_NS_CW 0.000 0.000 0.000 0.0 # heterocycles - dihedral_coeff @dihedral:HC_CT_NT_CA 0.0 0.0 0.56 0.0 # amine all-atom - dihedral_coeff @dihedral:HC_CT_NT_CT 0.0 0.0 0.56 0.0 # amine all-atom - dihedral_coeff @dihedral:HC_CT_NT_H~ 0.000 0.000 0.400 0.0 # amine all-atom See also 198. - dihedral_coeff @dihedral:HC_CT_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles - dihedral_coeff @dihedral:HC_CT_N~_H~ 0.000 0.000 0.000 0.0 # N-methylformamide - dihedral_coeff @dihedral:HC_CT_N~_SY 1.362 -1.457 0.149 0.0 # sulfonamide - dihedral_coeff @dihedral:HC_CT_OH_HO__1 0.0 0.0 0.3524 0.0 # alcohols AA 5/02 modified from 0.45 - dihedral_coeff @dihedral:HC_CT_OH_HO__2 -2.589 -1.123 0.270 0.0 # axial cyclohexanol - dihedral_coeff @dihedral:HC_CT_OH_HO__3 0.000 0.000 0.476 0.0 # trifluoroethanol - dihedral_coeff @dihedral:HC_CT_OS_CA 0.0 0.0 0.76 0.0 # ethers AA - dihedral_coeff @dihedral:HC_CT_OS_CM 0.0 0.0 0.76 0.0 # ethers AA - dihedral_coeff @dihedral:HC_CT_OS_CO 0.0 0.0 0.76 0.0 # ethers AA - dihedral_coeff @dihedral:HC_CT_OS_Si 0.000 0.000 0.180 0.0 # silane silyl ether - dihedral_coeff @dihedral:HC_CT_P+_CT 0.000 0.000 0.300 0.0 # phosphonium ion - dihedral_coeff @dihedral:HC_CT_P~_O2 0.0 0.0 0.25 0.0 # phosphonates - dihedral_coeff @dihedral:HC_CT_P~_OS 0.0 0.0 0.25 0.0 # phosphonates - dihedral_coeff @dihedral:HC_CT_SH_HS 0.000 0.000 0.480 0.0 # thiol all-atom (mod 11/99) - dihedral_coeff @dihedral:HC_CT_SY_CA 0.0000 0.0000 0.3500 0.0 # sulfone - dihedral_coeff @dihedral:HC_CT_SY_CT 0.0000 0.0000 0.3500 0.0 # sulfone - dihedral_coeff @dihedral:HC_CT_SY_OH 0.0000 0.0000 0.3500 0.0 # sulfonic acid - dihedral_coeff @dihedral:HC_CT_SY_OY 0.0000 0.0000 0.3500 0.0 # sulfone - dihedral_coeff @dihedral:HC_CT_Si_H~ 0.000 0.000 0.180 0.0 # silane silaethane - dihedral_coeff @dihedral:HC_CT_Si_OH 0.000 0.000 0.180 0.0 # silane silanol - dihedral_coeff @dihedral:HC_CT_Si_OS 0.000 0.000 0.180 0.0 # silane silanol - dihedral_coeff @dihedral:HC_CT_Si_Si 0.000 0.000 0.140 0.0 # disilane - dihedral_coeff @dihedral:HC_CT_S~_CA 0.000 0.000 0.647 0.0 # sulfide all-atom - dihedral_coeff @dihedral:HC_CT_S~_CT 0.000 0.000 0.647 0.0 # sulfide all-atom - dihedral_coeff @dihedral:HC_CT_S~_S~ 0.000 0.000 0.558 0.0 # disulfide all-atom - dihedral_coeff @dihedral:HC_CY_CA_CA 0.000 0.000 0.000 0.0 # cyclopropylbenzene 11/10 - dihedral_coeff @dihedral:HC_CY_CA_NC 0.000 0.000 0.000 0.0 # cyclopropylpyridine 11/10 - dihedral_coeff @dihedral:HC_CY_CM_CM 0.000 0.500 0.000 0.0 # vinylcyclopropane 6/23 - dihedral_coeff @dihedral:HC_CY_CM_HC 0.000 0.500 0.000 0.0 # vinylcyclopropane 6/23 - dihedral_coeff @dihedral:HC_CY_CW_NA 0.000 0.000 0.000 0.0 # cyclopropylpyrrole - JT-R 2014/04 - dihedral_coeff @dihedral:HC_CY_CW_OA 0.000 0.000 0.000 0.0 # cyclopropylfuran - JT-R 2014/04 - dihedral_coeff @dihedral:HC_CY_CY_CA 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_CY_CM 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_CY_CT 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_CY_CW 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_CY_HC 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_C^_N^ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_C^_O~ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_C^_SA 0.0 0.0 0.0 0.0 # small ring JT-R 2014/04 copy for cPr- - dihedral_coeff @dihedral:HC_CY_N~_C~ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_N~_H~ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:HC_CZ_CZ_CT 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:HC_CZ_CZ_C| 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:HC_C|_CT_HC 0.000 0.000 0.318 0.0 # alkene - dihedral_coeff @dihedral:HC_C|_C|_C= 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:HC_C|_C|_CT 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:HC_C|_C|_HC 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:HC_C~_C~_CT 0.800 -0.760 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:HC_C~_C~_HC__1 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:HC_C~_C~_HC__2 0.800 0.000 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:HC_C~_C~_O~ 0.000 0.000 0.000 0.0 # - dihedral_coeff @dihedral:HC_C~_NC_H~ 0.0 14.0 0.0 0.0 # imine - dihedral_coeff @dihedral:HC_C~_N~_CT 2.300 6.089 0.000 0.0 # amides - V1 changed to 2.3 - dihedral_coeff @dihedral:HC_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides - dihedral_coeff @dihedral:HC_C~_OH_HO 1.500 5.500 0.00 0.0 # carboxylic acid - aliphatic - dihedral_coeff @dihedral:HC_C~_OS_CT 4.669 5.124 0.0000 0.0 # esters - dihedral_coeff @dihedral:HC_NC_NZ_NZ 0.0 0.0 0.0 0.0 # azides - dihedral_coeff @dihedral:HO_OH_CA_CA 0.000 2.060 0.000 0.0 # phenol all-atom JT-R 2014/04 AA+CM1A - dihedral_coeff @dihedral:HO_OH_CA_NC 0.000 3.692 0.000 0.0 # 2-hydroxypyridine - JT-R 2014/04 fit - dihedral_coeff @dihedral:HO_OH_CM_CM 0.000 1.682 0.000 0.0 # enol all-atom - dihedral_coeff @dihedral:HO_OH_CP_CS 0.000 2.060 0.000 0.0 # JT-R 2014/04 added for 2-hydroxy thio - dihedral_coeff @dihedral:HO_OH_CP_SA 2.63 -1.0 0.34 0.0 # 2-hydroxy thiophenes JT-R 2014/04 fit - dihedral_coeff @dihedral:HO_OH_CT_CT 4.478 -2.1746 0.000 0.0 # trifluoroethanol - dihedral_coeff @dihedral:HO_OH_CW_CS 0.000 2.060 0.000 0.0 # JT-R 2014/04 added for 2-hydroxy pyrr - dihedral_coeff @dihedral:HO_OH_CW_NA 0.0 -1.5 0.1 0.0 # JT-R 2014/04 fit AA/CM1A to MP2/aug-c - dihedral_coeff @dihedral:HS_SH_CP_SA 0.79 -3.58 0.3 0.0 # 2-thiol thiophenes JT-R 2014/04 fit A - dihedral_coeff @dihedral:HS_SH_CW_NA -0.95 -4.1 0.0 0.0 # 2-thio pyrrole JT-R 2014/04fit AA/CM1 - dihedral_coeff @dihedral:HS_SH_CW_OA 0.59 -2.50 0.46 0.0 # 2-thiolfuran JT-R 2014/04 fit AA/CM1A - dihedral_coeff @dihedral:H~_N2_CA_CA 0.000 3.900 0.000 0.0 # guanidinium ion - dihedral_coeff @dihedral:H~_N2_CA_N2 0.000 3.900 0.000 0.0 # guanidinium ion - dihedral_coeff @dihedral:H~_N2_CR_NA 0.0 1.87 0.00 -0.18 # aminoimidazol - dihedral_coeff @dihedral:H~_NA_CW_C! 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:H~_NA_CW_CS 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:H~_NA_CW_HA 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:H~_NT_CP_SA 0.0 -1.19 0.0 0.0 # 2-amino thiophenes JT-R 2014/04 fit A - dihedral_coeff @dihedral:H~_NT_CW_OA 0.0 -1.57 0.0 0.0 # 2-aminofuran JT-R fit 2014/04 AA/CM1A - dihedral_coeff @dihedral:H~_NT_NT_H~ 0.0 0.0 0.3 0.0 # generic - dihedral_coeff @dihedral:H~_NT_OH_HO 0.0 0.0 0.3 0.0 # generic - dihedral_coeff @dihedral:H~_NT_OS_CT 0.0 0.0 0.3 0.0 # generic - dihedral_coeff @dihedral:H~_N~_CT_CT 0.000 0.000 0.000 0.0 # peptides - dihedral_coeff @dihedral:H~_N~_CT_C~ 0.000 0.000 0.000 0.0 # peptides - dihedral_coeff @dihedral:H~_N~_C~_C~ 0.000 4.900 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:H~_N~_OH_HO 2.722 -5.154 0.000 0.0 # hydroxamic acids - dihedral_coeff @dihedral:H~_N~_SY_CA 1.671 -4.901 0.669 0.0 # sulfonamide - dihedral_coeff @dihedral:H~_Si_OH_HO 0.000 0.000 0.180 0.0 # tentative - dihedral_coeff @dihedral:H~_Si_OS_CT 0.000 0.000 0.180 0.0 # tentative - dihedral_coeff @dihedral:H~_Si_Si_H~ 0.000 0.000 0.140 0.0 # disilane - dihedral_coeff @dihedral:LP_NB_CR_NA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NB_CV_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NB_NA_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NC_CA_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NC_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NC_CB_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NC_NC_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:N2_CA_CA_CA 0.000 1.620 0.000 -0.44 # benzamidine; fit to 6-31G* 8/02 - dihedral_coeff @dihedral:N=_C=_CM_HC 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NA_C!_CP_CS 2.91 1.83 1.21 0.0 # biaryl_26 - dihedral_coeff @dihedral:NA_C!_CP_S~ 0.63 0.8 1.54 -0.74 # biaryl_26 keep V4 - dihedral_coeff @dihedral:NA_C!_CR_NA 7.33 2.18 0.51 0.0 # biaryl_29 - dihedral_coeff @dihedral:NA_C!_CR_NB 4.0 2.13 1.6 0.0 # biaryl_29 - dihedral_coeff @dihedral:NA_C!_CS_CP 2.91 1.83 1.21 0.0 # biaryl_24 - dihedral_coeff @dihedral:NA_C!_CW_NA 7.33 2.18 0.51 0.0 # biaryl_27 - dihedral_coeff @dihedral:NA_C!_CW_NS 6.25 1.78 1.43 0.0 # biaryl_28 - dihedral_coeff @dihedral:NA_CR_C~_CR -2.000 1.000 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:NA_CR_C~_O~ 2.000 1.000 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:NA_CW_CT_HC 0.071 0.0 0.188 0.0 # 2-alkylpyrrole JT-R 2014/04 fit AA/C - dihedral_coeff @dihedral:NA_CW_CY_CY 1.10 -2.2 0.3 0.0 # 2-cyclopropyl pyrrole JT-R 2014/04 - - dihedral_coeff @dihedral:NA_CW_NT_CT 1.75 -1.12 0.0 0.74 # 2-Me2Npyrrole JT-R 2014/04 fit AA+CM1 - dihedral_coeff @dihedral:NA_CW_NT_H~ 0.0 -2.24 0.0 0.0 # 2-aminopyrroles JT-R 2014/04 fit AA+C - dihedral_coeff @dihedral:NB_CR_C~_CR 0.000 1.000 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:NB_CR_C~_O~ 0.000 1.000 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:NB_CR_N3_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:NB_CR_N3_CT 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:NB_CR_NT_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:NB_CR_NT_H~ 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:NB_CR_N~_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:NB_CR_N~_CT 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:NB_CR_N~_H~ 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:NB_CU_CW_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NB_CU_CW_OA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NB_CU_CW_SA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NB_CV_CT_C~ 0.000 0.000 0.000 0.0 # VHL_3 - dihedral_coeff @dihedral:NB_CV_CW_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NB_CV_CW_OA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NB_CV_CW_SA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NC_C!_C!_NA 0.0 2.84 0.0 0.0 # biaryl_22 - dihedral_coeff @dihedral:NC_C!_C!_NC 0.0 1.11 0.0 -0.13 # biaryl_12 keep V4 - dihedral_coeff @dihedral:NC_C!_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NC_C!_CB_CS 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NC_C!_CP_CS 0.0 1.95 0.0 0.0 # biaryl_13-18 - dihedral_coeff @dihedral:NC_C!_CP_S~ 0.0 2.65 0.0 0.0 # biaryl_16 - dihedral_coeff @dihedral:NC_C!_CR_NA 0.0 3.33 0.0 0.0 # biaryl_17 - dihedral_coeff @dihedral:NC_C!_CR_NB 0.0 1.03 0.0 0.0 # biaryl_19 - dihedral_coeff @dihedral:NC_C!_CS_CP 0.0 1.95 0.0 0.0 # biaryl_13-18 - dihedral_coeff @dihedral:NC_C!_CS_CS 0.0 1.95 0.0 0.0 # biaryl_13-18 - dihedral_coeff @dihedral:NC_C!_CS_CW 0.0 1.95 0.0 0.0 # biaryl_13-18 - dihedral_coeff @dihedral:NC_C!_CV_NB 0.0 1.03 0.0 0.0 # 2-pyridinyl-4-triazole - dihedral_coeff @dihedral:NC_C!_CW_CS 0.0 1.95 0.0 0.0 # biaryl_13-18 - dihedral_coeff @dihedral:NC_C!_CW_NA 0.0 3.33 0.0 0.0 # biaryl_17 - dihedral_coeff @dihedral:NC_C!_CW_NS 0.0 3.7 0.0 0.0 # biaryl_18 - dihedral_coeff @dihedral:NC_C!_CW_OS 0.0 2.29 0.0 0.0 # biaryl_15 - dihedral_coeff @dihedral:NC_C!_NX_CW 0.0 2.49 0.0 0.0 # biaryl_20 - dihedral_coeff @dihedral:NC_C!_N~_CM 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NC_C!_N~_C~ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NC_CA_CT_HC 0.0 0.0 0.100 0.0 # 2-methylpyridine JT-R 2014/04 fit AA - dihedral_coeff @dihedral:NC_CA_NT_CT -0.92 5.10 0.0 0.0 # 2-NMe2-pyridine JT-R 2014/04 fit AA/C - dihedral_coeff @dihedral:NC_CA_NT_H~ 0.000 3.80 0.0 0.0 # 2-amino pyridine, JT-R 2014/04 fit AA - dihedral_coeff @dihedral:NC_CA_OS_CA -3.76 5.03 0.61 0.46 # biaryl_ether_15_scan_1_Phi1 - dihedral_coeff @dihedral:NC_C~_N~_CA 0.000 6.089 0.000 0.0 # quanidine 11/10 - dihedral_coeff @dihedral:NE_CT_CT_CT 4.64 -1.27 0.45 0.08 # alkyl_hydantoin - dihedral_coeff @dihedral:NM_CT_CT_CT 1.964 0.000 0.659 0.0 # tertiary amide - dihedral_coeff @dihedral:NM_CT_CT_HC 0.000 0.000 0.464 0.0 # tertiary amide - dihedral_coeff @dihedral:NT_CT_CT_Cl 2.0 0.0 0.0 0.0 # 2-chloroethylamines - dihedral_coeff @dihedral:NT_CT_CT_NT 11.035 -0.968 0.270 0.0 # amine all-atom - dihedral_coeff @dihedral:NT_CT_CT_OH 8.000 0.0 0.0 0.0 # 2-aminoethanol 6-31G* fit - wj - dihedral_coeff @dihedral:NT_CT_C~_OH 5.260 0.820 0.0 0.0 # neutral amino acid - dihedral_coeff @dihedral:NT_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-aminopyrro - dihedral_coeff @dihedral:NT_CW_NA_H~ 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-aminopyrro - dihedral_coeff @dihedral:NT_CW_OA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2NH2Furan - dihedral_coeff @dihedral:N~_CT_CT_CA 1.712 0.725 0.366 0.0 # Chi-1 Phe, Tyr OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CT__1 1.572 0.159 0.200 0.0 # Chi-1 Leu OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CT__2 1.964 0.000 0.659 0.0 # N-propylformamide - dihedral_coeff @dihedral:N~_CT_CT_CT__3 0.214 0.541 0.392 0.0 # Chi-1 Met OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CT__4 1.987 0.457 0.820 0.0 # Chi-1 Glu OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CT__5 0.884 0.897 0.880 0.0 # Chi-1 Gln,Glh,Lys,Lyn,Arn OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CT__6 0.103 0.653 0.563 0.0 # Chi-1 Arg OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CT__7 1.572 0.159 0.200 0.0 # Chi-1 Pro OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CV -0.542 0.435 0.000 0.0 # Chi-1 Hie OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CW -0.542 0.435 0.000 0.0 # Chi-1 Hid OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CX -3.038 0.419 0.000 0.0 # Chi-1 Hip OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_C~__1 -9.000 2.000 0.800 0.0 # Central (phi) torsion for beta-3-pept - dihedral_coeff @dihedral:N~_CT_CT_C~__2 -7.890 0.662 0.997 0.0 # Chi-1 Asp,Ash OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_C~__3 -5.501 1.527 0.000 0.0 # Chi-1 Asn OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_HC 0.000 0.000 0.464 0.0 # N-ethylformamide - dihedral_coeff @dihedral:N~_CT_CT_OH 6.258 -1.037 1.367 0.0 # Chi-1 for Ser & Thr OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_C~_N~__1 1.810 2.155 -0.470 0.0 # Psi peptides AA/M - dihedral_coeff @dihedral:N~_CT_C~_N~__2 -0.940 2.755 -2.670 0.0 # Psi Pro OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_C~_O~ 0.000 0.000 0.000 0.0 # peptides - dihedral_coeff @dihedral:N~_C~_C~_CT -0.500 0.200 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:N~_C~_C~_HC -0.900 0.300 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:N~_C~_C~_O~ 0.000 0.000 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:N~_C~_NC_CA 0.0 14.0 0.0 0.0 # quanidine - dihedral_coeff @dihedral:N~_C~_NC_CT 0.0 14.0 0.0 0.0 # quanidine - dihedral_coeff @dihedral:N~_C~_NC_CZ 0.0 14.0 0.0 0.0 # quanidine - dihedral_coeff @dihedral:N~_C~_NC_H~ 0.0 14.0 0.0 0.0 # quanidine - dihedral_coeff @dihedral:N~_C~_N~_CT 4.6 0.0 0.0 0.0 # alkyl urea wlj 09/08 - dihedral_coeff @dihedral:N~_C~_N~_C~ 2.300 6.089 0.000 0.0 # imides - dihedral_coeff @dihedral:N~_C~_N~_H~ 0.000 4.900 0.000 0.0 # imides - dihedral_coeff @dihedral:N~_C~_OH_HO -2.000 5.000 0.0 0.0 # carbamates - dihedral_coeff @dihedral:N~_C~_OS_CT -2.000 5.000 0.0 0.0 # carbamates - dihedral_coeff @dihedral:O2_P~_OS_CT__1 0.0 0.0 0.00 0.0 # phosphonates - dihedral_coeff @dihedral:O2_P~_OS_CT__2 0.90 -2.93 2.64 0.0 # dimethyl phosphate - dihedral_coeff @dihedral:OA_CR_NB_CU 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:OA_CR_N~_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:OA_CR_N~_H~__1 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:OA_CR_N~_H~__2 0.0 2.133 0.0 0.0 # aniline-like - dihedral_coeff @dihedral:OA_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans - dihedral_coeff @dihedral:OA_CW_CS_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:OA_CW_CT_CT 0.14 -0.09 0.54 0.0 # 2-alkyl furans JT-R 2014/04 fit AA+C - dihedral_coeff @dihedral:OA_CW_C~_CW 0.000 1.500 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:OA_CW_C~_O~ -0.750 1.500 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:OA_CW_NT_CT 0.0 -1.40 1.30 0.47 # 2-Me2N-furan JT-R 2014/04 fit AA/CM1A - dihedral_coeff @dihedral:OA_CW_N~_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:OA_CW_N~_H~ 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:OA_CW_OH_HO 1.3 -1.0 0.33 0.0 # 2-hydroxyfuran JT-R 2014/04 fit AA/CM - dihedral_coeff @dihedral:OA_CW_OS_CT 1.5 -0.574 1.3 0.0 # 2-methoxyfuran JT-R 2014/04 fit AA/CM - dihedral_coeff @dihedral:OA_CW_S~_CT 1.2 -2.84 1.2 0.0 # 2-thiomethylfuran JT-R 2014/04 fit AA - dihedral_coeff @dihedral:OH_CT_CT_OH__1 9.508 0.00 0.000 0.0 # diols only AA - dihedral_coeff @dihedral:OH_CT_CT_OH__2 12.234 0.00 0.000 0.0 # triols only AA - dihedral_coeff @dihedral:OH_CT_CT_OH__3 9.066 0.0 0.0 0.0 # hexopyranoses - dihedral_coeff @dihedral:OH_CT_CT_OS 4.319 0.0 0.0 0.0 # hexopyranoses - dihedral_coeff @dihedral:OH_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-hydroxypyr - dihedral_coeff @dihedral:OH_CW_CS_HA 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-hydroxypyr - dihedral_coeff @dihedral:OH_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-hydroxypyr - dihedral_coeff @dihedral:OH_C~_N~_CT 2.300 6.089 0.0 0.0 # carbamates - dihedral_coeff @dihedral:OH_C~_N~_H~ 0.000 4.900 0.0 0.0 # carbamates - dihedral_coeff @dihedral:OH_P~_OH_HO 0.0 0.0 0.00 0.0 # phosphonates - dihedral_coeff @dihedral:OS_CO_OH_HO -1.257 -1.806 0.003 0.0 # hexopyranoses - dihedral_coeff @dihedral:OS_CP_CS_CS 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:OS_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:OS_CT_CT_OS -0.550 0.0 0.0 0.0 # polyethers, crown ethers - dihedral_coeff @dihedral:OS_CW_C!_NA 2.8 2.1 1.3 0.0 # biaryl_25 - dihedral_coeff @dihedral:OS_CW_CT_C~ 0.34 -0.27 0.63 0.0 # VHL_2 - dihedral_coeff @dihedral:OS_C~_N~_CT 2.300 6.089 0.0 0.0 # carbamates - dihedral_coeff @dihedral:OS_C~_N~_H~ 0.000 4.900 0.0 0.0 # carbamates - dihedral_coeff @dihedral:OS_C~_OS_CT 4.669 5.124 0.0000 0.0 # carbonates - tentative - dihedral_coeff @dihedral:OS_Si_OS_Si 0.000 0.000 0.000 0.0 # tentative - dihedral_coeff @dihedral:OY_SY_CM_CM 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:OY_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:OY_SY_OH_HO 0.75 0.0 0.0 0.0 # sulfonic acid 7/08 B3LYP - dihedral_coeff @dihedral:O~_C^_N^_CA 0.000 6.089 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:O~_C^_N^_CT 0.000 6.089 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:O~_C^_N^_CY 0.000 20.000 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:O~_C^_N^_H~ 0.000 4.900 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:O~_C~_C~_CT 0.000 0.500 0.000 0.0 # dicarbonyls Kahn & Bruice - dihedral_coeff @dihedral:O~_C~_C~_HC 0.000 0.200 0.000 0.0 # dicarbonyls BMC 8,1881(2000) - dihedral_coeff @dihedral:O~_C~_C~_O~ 1.60 3.20 0.0 0.0 # dicarbonyls " - dihedral_coeff @dihedral:O~_C~_NM_CT 0.000 4.900 0.000 0.0 # tert. amides 2/29/04 - dihedral_coeff @dihedral:O~_C~_N~_CA 0.000 6.089 0.000 0.0 # amides - dihedral_coeff @dihedral:O~_C~_N~_CM 0.000 6.089 0.000 0.0 # amides - dihedral_coeff @dihedral:O~_C~_N~_CT 0.000 6.089 0.000 0.0 # amides - dihedral_coeff @dihedral:O~_C~_N~_CY 0.000 6.089 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:O~_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides wlj 6/20/97 - dihedral_coeff @dihedral:O~_C~_N~_OH 0.000 6.603 0.000 0.0 # hydroxamic acids - dihedral_coeff @dihedral:O~_C~_OH_HO__1 0.000 5.500 0.00 0.0 # carboxylic acid - aliphatic - dihedral_coeff @dihedral:O~_C~_OH_HO__2 0.000 5.000 0.00 0.0 # benzoic acids - dihedral_coeff @dihedral:O~_C~_OS_CA 0.000 5.000 0.000 0.0 # phenyl acetate - dihedral_coeff @dihedral:O~_C~_OS_CT__1 0.000 5.124 0.0000 0.0 # esters - dihedral_coeff @dihedral:O~_C~_OS_CT__2 0.000 5.000 0.00 0.0 # benzoic esters - dihedral_coeff @dihedral:O~_P~_OH_HO 0.0 0.0 0.00 0.0 # phosphonates - dihedral_coeff @dihedral:O~_P~_OS_CA 0.0 0.0 0.00 0.0 # phosphonates - dihedral_coeff @dihedral:P~_OS_CT_HC 0.0 0.0 0.30 0.0 # phosphonates - dihedral_coeff @dihedral:S=_C~_N~_CA 0.000 6.500 0.000 0.0 # thioamides MP3/6-31+G** - dihedral_coeff @dihedral:S=_C~_N~_CM 0.000 6.500 0.000 0.0 # thioamides (Wiberg & Rush) - dihedral_coeff @dihedral:S=_C~_N~_CT 0.000 6.500 0.000 0.0 # thioamides fit to - dihedral_coeff @dihedral:S=_C~_N~_H~ -0.700 5.000 0.000 0.0 # thioamides wlj 01/00; 09/08 - dihedral_coeff @dihedral:S=_C~_OH_HO 0.000 5.500 0.00 0.0 # thioacids guess - dihedral_coeff @dihedral:S=_C~_OS_CT 0.000 5.000 0.000 0.0 # thioesters guess - dihedral_coeff @dihedral:SA_CP_CP_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:SA_CP_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:SA_CP_CS_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:SA_CP_CT_CT 0.0 0.26 0.1 0.0 # 2-alkyl thiophenes JT-R 2014/04 fit A - dihedral_coeff @dihedral:SA_CP_CT_HC 0.97 0.08 0.14 0.0 # 2-alkyl thiophenes JT-R 2014/04 fit A - dihedral_coeff @dihedral:SA_CP_CY_CY 0.0 -1.04 0.0 0.23 # 2-cyclopropyl thiophenes JT-R 2014/04 - dihedral_coeff @dihedral:SA_CP_CY_HC 1.19 0.0 0.40 0.0 # 2-cyclopropyl thiophenes JT-R 2014/04 - dihedral_coeff @dihedral:SA_CR_NB_CU 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:SA_CR_NB_CV 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:SA_CR_NT_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:SA_CR_NT_H~ 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:SA_CR_N~_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:SA_CR_N~_H~__1 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:SA_CR_N~_H~__2 0.0 2.133 0.0 0.0 # aniline-like - dihedral_coeff @dihedral:SA_CW_CU_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:SA_CW_CV_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:SA_CW_CW_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:SA_CW_N~_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:SA_CW_N~_H~ 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:SH_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro - dihedral_coeff @dihedral:SH_CW_CS_HA 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro - dihedral_coeff @dihedral:SH_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro - dihedral_coeff @dihedral:SY_CM_CM_CT 0.0 14.0 0.0 0.0 # vinyl sulfone - dihedral_coeff @dihedral:SY_CM_CM_HC 0.0 14.0 0.0 0.0 # vinyl sulfone - dihedral_coeff @dihedral:Si_CT_CT_HC 0.000 0.000 0.260 0.0 # silane 1-silapropane - dihedral_coeff @dihedral:Si_CT_CT_Si 5.200 -0.500 0.000 0.0 # silane - dihedral_coeff @dihedral:Si_OS_Si_CT 0.000 0.000 0.000 0.0 # tentative - dihedral_coeff @dihedral:S~_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:S~_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro - dihedral_coeff @dihedral:S~_CW_CS_HA 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro - dihedral_coeff @dihedral:S~_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro - } # (end of dihedral_coeffs) - - write_once("Data Dihedrals By Type") { - @dihedral:€€_€€_SY_OY @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* - @dihedral:€€_C£_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_C£_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_C€_Br_XB @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dBr*_i* @atom:*_b*_a*_dXB*_i* - @dihedral:€€_C€_Cl_XC @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dXC*_i* - @dihedral:€€_C€_I~_XI @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dI~*_i* @atom:*_b*_a*_dXI*_i* - @dihedral:€€_CA_CA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CA_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CB_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CB_CN_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCN*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CB_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CK_NA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CK_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CK_NC_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CM_CM_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CM_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CM_CU_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CM_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CR_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CR_NA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CR_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CR_NC_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CS_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CS_C~_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CW_CV_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CW_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CW_NA_€€__1 @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CW_NA_€€__2 @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CW_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CY_CY_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CY_C^_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CY_N^_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CY_S~_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CZ_CZ_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_C|_C|_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_C~_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NA_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NA_CN_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCN*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NA_CR_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NA_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NA_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NB_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NB_CR_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NB_CU_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NB_CV_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NB_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NC_CA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NC_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NC_CQ_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NC_CR_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* - 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@dihedral:C€_CS_CW_H€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dH?*_i* - @dihedral:C€_CS_CW_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:C€_CT_NA_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:C€_CT_N§_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:C€_CW_CV_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:C€_CW_CW_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:C€_NA_CB_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:C€_NA_CB_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:C€_NA_CW_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:C€_NA_CW_H€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dH?*_i* - @dihedral:C€_NB_CB_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:C€_NC_CA_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:C€_NC_CB_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:C€_NC_CB_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:C€_NC_CQ_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:C€_N^_CT_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:C€_N~_CQ_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:H€_CT_NA_C€ @atom:*_b*_a*_dH?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:H€_CT_N§_C€ @atom:*_b*_a*_dH?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:H€_CW_CW_C€ @atom:*_b*_a*_dH?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:N€_CA_CA_N€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:N€_CA_CB_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:N€_CA_CB_N€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:N€_CB_CB_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:N€_CB_CB_N€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:N€_CR_CS_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:N€_CR_CW_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:N€_CR_NA_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:N€_CR_NB_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:N€_CW_CW_N€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:N€_C~_CB_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:N€_C~_CB_N€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:N€_NA_CW_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:N€_NA_CW_H€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dH?*_i* - @dihedral:O€_CA_CA_N€ @atom:*_b*_a*_dO?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:O€_CA_CA_O€ @atom:*_b*_a*_dO?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:S€_CA_CA_S€ @atom:*_b*_a*_dS?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dS?*_i* - @dihedral:C€_CA_SH_HS @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* - @dihedral:C€_CW_CV_HA @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:C€_CW_CW_HA @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:C€_NA_CT_CT__1 @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C€_NA_CT_CT__2 @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C€_NA_CT_OS__1 @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:C€_NA_CT_OS__2 @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:C€_NC_CQ_HA @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:C€_N^_CT_HC @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C€_N~_CQ_HA @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:C€_N§_CT_CT @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C€_N§_CT_OS @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:H€_CW_CW_HA @atom:*_b*_a*_dH?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:N€_CA_N2_H~ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:N€_CA_NT_H~ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:N€_CA_SH_HS @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* - @dihedral:N€_CR_SA_CW @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* - 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@dihedral:HC_CT_CK_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_d??*_i* - @dihedral:HC_CT_CP_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_d??*_i* - @dihedral:HC_CT_CQ_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_d??*_i* - @dihedral:HC_CT_CR_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* - @dihedral:HC_CT_CS_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* - @dihedral:HC_CT_CU_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* - @dihedral:HC_CT_CV_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_d??*_i* - @dihedral:HC_CT_CW_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* - @dihedral:H~_NA_CB_€€ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* - 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@dihedral:CA_CA_CT_O€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CM_C=_CT_O€ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CM_CM_CT_O€ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CS_CS_CS_N€ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:CT_C=_C~_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_CA_CA_N€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:CT_CA_CA_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_CA_CA_S€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dS?*_i* - @dihedral:CT_CM_CT_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_CM_C~_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_CT_CC_N€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCC*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:CT_CT_CO_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_CT_CT_O€__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_CT_CT_O€__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_C~_NC_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_OS_CT_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CW_CV_CS_C€ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:CW_CV_CS_N€ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:CZ_CM_CM_C€ @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:C~_CT_CT_S€ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS?*_i* - @dihedral:HA_C=_C=_C€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:HA_CA_CA_N€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:HA_CA_CA_O€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:HA_CA_CA_S€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dS?*_i* - @dihedral:HA_CM_C!_N€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:HA_CS_CW_C€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:HA_CS_CW_N€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:HA_CW_CV_C€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:HC_CM_CT_O€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:HC_CT_CC_N€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCC*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:HC_CT_OS_C€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:HC_CY_N^_C€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:HC_C~_NC_O€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:NA_CS_CS_C€ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:NA_CS_CS_N€ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:NB_CV_CS_C€ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:NB_CV_CS_N€ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:NC_C!_CU_C€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:NC_C!_CU_N€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:NC_CA_CB_O€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:NC_CS_CS_C€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:N~_CT_CT_S€ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS?*_i* - @dihedral:O2_P~_OS_C€ @atom:*_b*_a*_dO2*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:OS_CS_CS_C€ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:OS_CS_CS_N€ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:O~_C~_CB_C€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:O~_C~_CB_N€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:O~_C~_CR_N€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:O~_C~_CR_O€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:C!_C!_CA_NC @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:C!_C!_CM_C~ @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C!_C!_NC_CA @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:C!_C!_N~_C~ @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C!_CA_CA_HA @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:C!_CA_CA_NC @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:C2_C2_C2_Br @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:C2_C2_C2_C2 @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* - @dihedral:C2_C2_C2_F~ @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:C2_C2_OH_HO @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C2_CH_C2_C2 @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* - @dihedral:C2_CH_OH_HO @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C2_CT_C2_C2 @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* - @dihedral:C2_CT_OH_HO @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C3_C2_C2_Br @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:C3_C2_C2_C2 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* - @dihedral:C3_C2_C2_C3 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC3*_i* - @dihedral:C3_C2_C2_F~ @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:C3_C2_OH_HO @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C3_C2_OS_C2 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC2*_i* - @dihedral:C3_C2_OS_C3 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC3*_i* - @dihedral:C3_CH_OH_HO @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C3_CT_OH_HO @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C=_C!_C!_NC @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:C=_C!_CP_CS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:C=_C!_CP_S~ @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:C=_C!_CR_NA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:C=_C!_CR_NB @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:C=_C!_CS_CP @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:C=_C!_CS_CS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:C=_C!_CS_CW @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:C=_C!_CW_CS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:C=_C!_CW_NA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:C=_C!_CW_NS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* - @dihedral:C=_C!_CW_OS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:C=_C!_NX_CW @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:C=_C=_CT_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C=_CA_CA_CA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:C=_CA_CA_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C=_CA_CA_HA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:C=_CM_CT_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C=_CM_OS_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C=_CT_OH_HO @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C=_C|_C|_C= @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:C=_N=_C~_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C=_N=_C~_HC @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_C!_C!_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_C!_C!_NA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CA_C!_C!_NC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CA_C!_CA_NC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CA_C!_CP_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CA_C!_CP_S~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:CA_C!_CR_NA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CA_C!_CR_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CA_C!_CR_OA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:CA_C!_CR_SA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:CA_C!_CS_CP @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:CA_C!_CS_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CA_C!_CS_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CA_C!_CU_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CA_C!_CV_NB__1 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CA_C!_CV_NB__2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CA_C!_CW_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CA_C!_CW_NA__1 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CA_C!_CW_NA__2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CA_C!_CW_NS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* - @dihedral:CA_C!_CW_OS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CA_C!_CW_SA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:CA_C!_C~_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_C!_NA_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CA_C!_NA_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CA_C!_NC_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_C!_NX_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CA_C!_NX_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CA_C!_N~_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CA_C!_N~_C~__1 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CA_C!_N~_C~__2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CA_C=_CM_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_C=_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_CA_Br_XB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dBr*_i* @atom:*_b*_a*_dXB*_i* - @dihedral:CA_CA_C!_C! @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* - @dihedral:CA_CA_C!_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_CA_C!_NC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CA_CA_C=_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_CA_CA_Br @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:CA_CA_CA_C! @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* - @dihedral:CA_CA_CA_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_CA_CA_CB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:CA_CA_CA_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CA_CA_CA_CY @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:CA_CA_CA_Cl @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:CA_CA_CA_F~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:CA_CA_CA_HA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:CA_CA_CA_I~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dI~*_i* - @dihedral:CA_CA_CB_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_CA_CB_CB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:CA_CA_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_CA_CT_Br @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:CA_CA_CT_N~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CA_CA_CT_P~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* - @dihedral:CA_CA_Cl_XC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dXC*_i* - @dihedral:CA_CA_C|_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_CA_C~_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_CA_C~_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_CA_C~_N~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CA_CA_C~_OH @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CA_CA_C~_OS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CA_CA_C~_O~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CA_CA_I~_XI @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dI~*_i* @atom:*_b*_a*_dXI*_i* - @dihedral:CA_CA_N2_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CA_CA_NO_ON @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNO*_i* @atom:*_b*_a*_dON*_i* - @dihedral:CA_CA_NT_CQ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCQ*_i* - @dihedral:CA_CA_NT_CR @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:CA_CA_NT_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_CA_NT_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CA_CA_NT_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CA_CA_NZ_CZ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:CA_CA_N~_CQ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCQ*_i* - @dihedral:CA_CA_N~_CR @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:CA_CA_N~_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_CA_N~_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CA_CA_N~_C~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CA_CA_N~_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CA_CA_OS_C~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CA_CA_OS_P~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dP~*_i* - @dihedral:CA_CA_SH_HS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* - @dihedral:CA_CA_SY_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_CA_SY_N~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CA_CA_Si_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CA_CB_CA_CB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:CA_CB_CB_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_CM_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_CT_CT_C~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CA_CT_CT_N3 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* - @dihedral:CA_CT_CT_NT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* - @dihedral:CA_CT_C~_O~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CA_CT_OH_HO @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CA_CT_P~_O2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dO2*_i* - @dihedral:CA_CT_P~_OS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CA_CY_CY_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CA_CY_CY_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_CY_CY_CY @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:CA_C|_C|_C= @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:CA_C|_C|_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_C|_C|_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_C|_C|_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_C~_N~_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_C~_N~_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CA_C~_N~_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CA_C~_N~_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CA_C~_OH_HO @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CA_C~_OS_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_NC_CA_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_NC_CA_HA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:CA_NC_NC_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_NC_NC_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_NM_CT_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_N~_CT_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_OS_CA_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_SY_CM_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CA_SY_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_SY_OH_HO @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CB_CA_CB_CB @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:CB_CA_N2_H~ @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CB_CB_CB_CA @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CB_CB_CB_CB @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:CB_SY_CM_CM @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CB_SY_CM_HC @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CF_CF_CF_CF @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* - @dihedral:CF_CF_CF_F~ @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:CH_C2_C2_C2 @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* - @dihedral:CH_C2_C2_CH @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCH*_i* - @dihedral:CH_C2_OH_HO @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CK_NA_CT_CT__1 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CK_NA_CT_CT__2 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CK_NA_CT_OS @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CK_N§_CT_CT @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CK_N§_CT_OS__1 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CK_N§_CT_OS__2 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CM_C=_C=_CM @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CM_C=_C=_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CM_C=_C=_HC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CM_C=_CA_CA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CM_C=_CA_NC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CM_C=_C|_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CM_C=_C|_HC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CM_C=_C~_OH @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CM_C=_C~_O~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CM_CA_CA_HA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:CM_CM_CA_CA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CM_CM_CA_NC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CM_CM_CP_SA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:CM_CM_CT_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CM_CM_CT_F~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:CM_CM_CW_CS @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CM_CM_CW_NA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CM_CM_CW_OA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:CM_CM_CZ_CZ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:CM_CM_C~_NM @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* - @dihedral:CM_CM_C~_N~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CM_CM_C~_OH @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CM_CM_C~_O~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CM_CM_OS_CA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CM_CM_OS_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CM_CT_OH_HO @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CM_CY_CY_CY @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:CM_CZ_CZ_HC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CM_C~_N~_H~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CP_CS_CS_CP @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:CQ_N~_CT_CA @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CQ_N~_CT_CT @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CR_NA_CT_CT @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CR_NA_CT_C~ @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CR_NA_CT_OS @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CR_NB_CU_CW @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CR_NB_CV_CW @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CR_NB_CV_HA @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:CR_N§_CT_CT @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CR_N§_CT_OS @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CR_SA_CW_CV @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* - @dihedral:CS_CP_SA_CP @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:CS_CP_SH_HS @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* - @dihedral:CS_CS_C!_NA @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CS_CS_C~_N~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CS_CS_C~_O~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CS_CS_C~_S= @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dS=*_i* - @dihedral:CS_CW_C!_NA @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CS_CW_CT_CT @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CS_CW_CT_C~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CS_CW_C~_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CS_CW_C~_O~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CS_CW_NS_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CS_CW_NT_CT @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CS_CW_NT_H~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CS_CW_OA_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CS_CW_SH_HS @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* - @dihedral:CS_C~_N~_CA @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CS_C~_N~_CS @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CS_C~_N~_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CS_C~_N~_H~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_C2_C2_C2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* - @dihedral:CT_C=_C=_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CT_C=_C=_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_C=_C=_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_C=_C|_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CA_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_CA_CA_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CM_C=_C= @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:CT_CM_C=_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CM_C=_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_CM_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_CM_CM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CM_CM_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_CM_CM_OH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CT_CM_CM_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CT_CM_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CM_C°_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC°*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CT_CP_CS_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CT_CP_SA_CP @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:CT_CT_C+_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC+*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_C+_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC+*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_CT_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_CT_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CT_CT_CQ_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CT_CT_CT_Br @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:CT_CT_CT_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_CT_CT_CO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* - @dihedral:CT_CT_CT_CT__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_CT_CT__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_CT_CZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:CT_CT_CT_Cl @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:CT_CT_CT_C~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CT_CT_CT_C~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CT_CT_CT_C~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CT_CT_CT_C~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CT_CT_CT_F~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:CT_CT_CT_I~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dI~*_i* - @dihedral:CT_CT_CT_N3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* - @dihedral:CT_CT_CT_NT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* - @dihedral:CT_CT_CT_OH__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CT_CT_CT_OH__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CT_CT_CT_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CT_CT_CT_SH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* - @dihedral:CT_CT_CT_SY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* - @dihedral:CT_CT_CT_Si @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* - @dihedral:CT_CT_CT_S~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:CT_CT_CW_NA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CT_CT_CZ_CZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:CT_CT_C~_Br @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:CT_CT_C~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_C~_Cl @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:CT_CT_C~_F~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:CT_CT_C~_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_CT_C~_N~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CT_CT_C~_N~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CT_CT_C~_N~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CT_CT_C~_N~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CT_CT_C~_N~__5 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CT_CT_C~_O2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO2*_i* - @dihedral:CT_CT_C~_OH__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CT_CT_C~_OH__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CT_CT_C~_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CT_CT_C~_O~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CT_CT_C~_O~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CT_CT_C~_O~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CT_CT_C~_O~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CT_CT_C~_O~__5 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CT_CT_C~_O~__6 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CT_CT_C~_O~__7 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CT_CT_N2_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_CT_N2_H3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH3*_i* - @dihedral:CT_CT_N2_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_N3_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_N3_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_NC_NZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNZ*_i* - @dihedral:CT_CT_NM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_NO_ON @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNO*_i* @atom:*_b*_a*_dON*_i* - @dihedral:CT_CT_NT_H~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_NT_H~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_NT_H~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_NT_H~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_NT_H~__5 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_N~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_N~_SY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* - @dihedral:CT_CT_OH_HO__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CT_CT_OH_HO__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CT_CT_OS_C~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CT_CT_OS_P~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dP~*_i* - @dihedral:CT_CT_P+_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP+*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_SH_HS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* - @dihedral:CT_CT_SY_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_SY_OY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* - @dihedral:CT_CT_Si_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_Si_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_S~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_S~_S~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:CT_CW_OA_CW @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CT_CY_CM_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CT_CY_CY_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CY_CY_CY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:CT_CZ_CZ_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CT_CZ_CZ_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CZ_CZ_C| @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dC|*_i* - @dihedral:CT_C|_C=_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_C|_C=_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_C|_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_C|_C|_C= @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:CT_C|_C|_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_C~_C=_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CT_C~_C~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_C~_NC_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_C~_NM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_C~_N~_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_C~_N~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_C~_N~_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_C~_N~_OH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CT_C~_OH_HO__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CT_C~_OH_HO__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CT_C~_OS_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_C~_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_N2_CA_N2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* - @dihedral:CT_N2_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_N3_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_NC_NC_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NC_NZ_NZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dNZ*_i* - @dihedral:CT_NM_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NM_CT_C~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CT_NM_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_NS_CW_C! @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* - @dihedral:CT_NS_CW_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CT_NT_CP_SA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:CT_NT_CT_CT__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NT_CT_CT__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NT_CT_CT__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NT_CT_CT__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NT_NT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NT_NT_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_NT_OH_HO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CT_NT_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NY_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CT_N~_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_N~_CT_C~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CT_N~_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_N~_SY_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_OS_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_OS_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CT_OS_CM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_OS_CO_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_OS_CO_OH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CT_OS_CO_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CT_OS_CP_SA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:CT_OS_CQ_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CT_OS_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_OS_CW_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CT_OS_CW_NA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CT_P~_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_SY_CM_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CT_SY_CM_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_SY_OH_HO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CT_Si_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_Si_OH_HO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CT_Si_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_Si_Si_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_Si_Si_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_S~_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_S~_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CT_S~_CP_SA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:CT_S~_CQ_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CT_S~_CW_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CT_S~_CW_NA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CT_S~_S~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CU_CW_OA_CR @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:CU_CW_SA_CR @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:CW_CS_C!_NA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CW_CS_CB_CB @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:CW_CS_CS_CW @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CW_CS_C~_N~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CW_CS_C~_O~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CW_CS_C~_S= @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dS=*_i* - @dihedral:CW_CU_C!_CA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CW_CV_CT_C~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CW_CW_N~_C~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CW_C~_N~_CA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CW_C~_N~_CS @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CW_C~_N~_CW @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CW_NA_CT_C~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CW_NA_CW_C! @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* - @dihedral:CW_NA_CW_CS @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CW_NX_C!_NA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CW_OA_CR_NB @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CW_OA_CW_OS @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CW_OA_CW_S~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:CW_SA_CR_NB @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CY_CA_CA_HA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:CY_CW_OA_CW @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CY_CY_CA_CA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CY_CY_CA_NC @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CY_CY_CM_CM @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CY_CY_CW_CS @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CY_CY_CW_OA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:CY_CY_CY_CY @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:CY_CY_C^_N^ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* - @dihedral:CY_CY_C^_O~ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CY_CY_N~_H~ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CY_C^_N^_CA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CY_C^_N^_CT @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CY_C^_N^_CY @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:CY_C^_N^_H~ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CY_N~_CT_CT @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CZ_CM_CM_CT @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CZ_CM_CM_HC @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CZ_CZ_CM_CT @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CZ_CZ_CM_HC @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C^_CY_N~_H~ @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:Cl_CM_CM_Cl @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:Cl_CM_CM_HC @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:Cl_CT_CA_CA @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:Cl_CT_CT_Cl @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:Cl_CT_C~_N~ @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:Cl_CT_C~_O~ @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:C|_C!_C!_NC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:C|_C!_CP_CS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:C|_C!_CP_S~ @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:C|_C!_CR_NA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:C|_C!_CR_NB @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:C|_C!_CS_CP @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:C|_C!_CS_CS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:C|_C!_CS_CW @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:C|_C!_CW_CS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:C|_C!_CW_NA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:C|_C!_CW_NS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* - @dihedral:C|_C!_CW_OS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:C|_C!_NX_CW @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:C|_C=_CM_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C|_C=_CM_HC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C|_CA_CA_CA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:C|_CA_CA_HA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:C|_C|_C=_CM @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:C|_C|_C=_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C|_C|_C=_HC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C|_C|_CA_CA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:C|_C|_CT_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C|_C|_C|_C= @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:C|_C|_C|_CA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:C|_C|_C|_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C|_C|_C|_C| @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* - @dihedral:C|_C|_C|_HC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C|_C|_C~_OH @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:C|_C|_C~_O~ @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:C~_C=_C=_C~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C~_C=_CM_N~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:C~_CM_CM_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C~_CM_CM_N~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:C~_CT_CT_CA @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:C~_CT_CT_CT__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__3 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__4 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__5 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__6 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__7 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__8 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__9 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CV @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* - @dihedral:C~_CT_CT_CW @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:C~_CT_CT_CX @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCX*_i* - @dihedral:C~_CT_CT_C~__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C~_CT_CT_C~__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C~_CT_CT_C~__3 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C~_CT_CT_C~__4 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C~_CT_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C~_CT_CT_OH @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:C~_C~_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C~_C~_N~_CT @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_C~_OH_HO @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C~_N=_C=_CM @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:C~_NC_OH_HO @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C~_NC_OS_CT @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_NM_CT_CT @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_NM_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C~_N~_CT_CT__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_N~_CT_CT__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_N~_CT_CT__3 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_N~_CT_C~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C~_N~_CT_HC__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C~_N~_CT_HC__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C~_N~_CY_CY__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:C~_N~_CY_CY__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:C~_N~_CY_C^ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* - @dihedral:C~_N~_OH_HO @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C~_OS_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:F~_CF_CF_F~ @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:F~_CT_CA_CA @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:F~_CT_CT_Cl @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:F~_CT_CT_F~ @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:F~_CT_CT_HC @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:F~_CT_CT_OH @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:H3_N3_CA_CA @atom:*_b*_a*_dH3*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:H3_N3_CT_HC @atom:*_b*_a*_dH3*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HA_CA_C!_C! @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* - @dihedral:HA_CA_C!_CA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HA_CA_CA_Br @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:HA_CA_CA_CB @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:HA_CA_CA_CT @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HA_CA_CA_Cl @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:HA_CA_CA_F~ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:HA_CA_CA_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:HA_CA_CA_I~ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dI~*_i* - @dihedral:HA_CA_CA_NT @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* - @dihedral:HA_CA_CB_CA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HA_CA_CB_CB @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:HA_CA_CU_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:HA_CM_C!_N~ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:HA_CP_CS_CS @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:HA_CP_SA_CP @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:HA_CS_CP_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:HA_CS_CS_CP @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:HA_CS_CS_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:HA_CS_CS_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:HA_CS_CW_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:HA_CW_CS_CS @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:HA_CW_CV_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:HA_CW_CW_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:HA_CW_NA_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:HA_CW_NS_CT @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HA_CW_NS_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:HA_CW_OA_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:HA_CW_SA_CR @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:HC_C=_C=_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_C=_CA_NC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:HC_C=_CP_SA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:HC_C=_C|_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_C=_C|_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_C=_N=_C~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:HC_CM_C=_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:HC_CM_C=_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CM_C=_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_CM_CA_NC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:HC_CM_CM_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_CM_CM_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:HC_CM_CM_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:HC_CM_CP_SA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:HC_CM_CT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CM_CT_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_CM_C~_NM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* - @dihedral:HC_CM_C~_N~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:HC_CM_C~_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:HC_CM_C°_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC°*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HC_CM_OS_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CO_CA_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CO_CT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CO_OS_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_C=_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:HC_CT_C=_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HC_CT_C=_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* - @dihedral:HC_CT_CA_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_CM_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:HC_CT_CM_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HC_CT_CM_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_CM_C° @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC°*_i* - @dihedral:HC_CT_CO_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:HC_CT_CT_Br @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:HC_CT_CT_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_CT_CK @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCK*_i* - @dihedral:HC_CT_CT_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HC_CT_CT_CO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* - @dihedral:HC_CT_CT_CQ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCQ*_i* - @dihedral:HC_CT_CT_CR @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:HC_CT_CT_CS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:HC_CT_CT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_CT_CU @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCU*_i* - @dihedral:HC_CT_CT_CV @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* - @dihedral:HC_CT_CT_CW @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:HC_CT_CT_CZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:HC_CT_CT_Cl @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:HC_CT_CT_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* - @dihedral:HC_CT_CT_C~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:HC_CT_CT_C⟮ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC⟮*_i* - @dihedral:HC_CT_CT_F~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:HC_CT_CT_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_CT_CT_I~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dI~*_i* - @dihedral:HC_CT_CT_N2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* - @dihedral:HC_CT_CT_N3 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* - @dihedral:HC_CT_CT_NO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNO*_i* - @dihedral:HC_CT_CT_NT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* - @dihedral:HC_CT_CT_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:HC_CT_CT_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:HC_CT_CT_P+ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP+*_i* - @dihedral:HC_CT_CT_SH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* - @dihedral:HC_CT_CT_SY__1 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* - @dihedral:HC_CT_CT_SY__2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* - @dihedral:HC_CT_CT_S~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:HC_CT_CW_OA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:HC_CT_CY_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_CY_CY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:HC_CT_CZ_CZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:HC_CT_C|_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_C|_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* - @dihedral:HC_CT_C~_Br @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:HC_CT_C~_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_C~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_C~_Cl @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:HC_CT_C~_F~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:HC_CT_C~_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_CT_C~_NM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* - @dihedral:HC_CT_C~_N~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:HC_CT_C~_O2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO2*_i* - @dihedral:HC_CT_C~_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:HC_CT_C~_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:HC_CT_C~_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:HC_CT_C~_S= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dS=*_i* - @dihedral:HC_CT_N2_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_N2_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_CT_N3_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_N3_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_N3_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_CT_NO_ON @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNO*_i* @atom:*_b*_a*_dON*_i* - @dihedral:HC_CT_NS_CW @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:HC_CT_NT_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_NT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_NT_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_CT_NZ_CZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:HC_CT_N~_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_CT_N~_SY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* - @dihedral:HC_CT_OH_HO__1 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:HC_CT_OH_HO__2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:HC_CT_OH_HO__3 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:HC_CT_OS_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_OS_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HC_CT_OS_CO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* - @dihedral:HC_CT_OS_Si @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* - @dihedral:HC_CT_P+_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP+*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_P~_O2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dO2*_i* - @dihedral:HC_CT_P~_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:HC_CT_SH_HS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* - @dihedral:HC_CT_SY_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_SY_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_SY_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:HC_CT_SY_OY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* - @dihedral:HC_CT_Si_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_CT_Si_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:HC_CT_Si_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:HC_CT_Si_Si @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* - @dihedral:HC_CT_S~_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_S~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_S~_S~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:HC_CY_CA_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CY_CA_NC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:HC_CY_CM_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HC_CY_CM_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_CY_CW_NA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:HC_CY_CW_OA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:HC_CY_CY_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CY_CY_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HC_CY_CY_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CY_CY_CW @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:HC_CY_CY_CY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:HC_CY_CY_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_CY_C^_N^ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* - @dihedral:HC_CY_C^_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:HC_CY_C^_SA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:HC_CY_N~_C~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:HC_CY_N~_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_CZ_CZ_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CZ_CZ_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dC|*_i* - @dihedral:HC_C|_CT_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_C|_C|_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:HC_C|_C|_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_C|_C|_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_C~_C~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_C~_C~_HC__1 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_C~_C~_HC__2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_C~_C~_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:HC_C~_NC_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_C~_N~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_C~_N~_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_C~_OH_HO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:HC_C~_OS_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_NC_NZ_NZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dNZ*_i* - @dihedral:HO_OH_CA_CA @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HO_OH_CA_NC @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:HO_OH_CM_CM @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HO_OH_CP_CS @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:HO_OH_CP_SA @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:HO_OH_CT_CT @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HO_OH_CW_CS @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:HO_OH_CW_NA @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:HS_SH_CP_SA @atom:*_b*_a*_dHS*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:HS_SH_CW_NA @atom:*_b*_a*_dHS*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:HS_SH_CW_OA @atom:*_b*_a*_dHS*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:H~_N2_CA_CA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:H~_N2_CA_N2 @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* - @dihedral:H~_N2_CR_NA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:H~_NA_CW_C! @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* - @dihedral:H~_NA_CW_CS @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:H~_NA_CW_HA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:H~_NT_CP_SA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:H~_NT_CW_OA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:H~_NT_NT_H~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:H~_NT_OH_HO @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:H~_NT_OS_CT @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:H~_N~_CT_CT @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:H~_N~_CT_C~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:H~_N~_C~_C~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:H~_N~_OH_HO @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:H~_N~_SY_CA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:H~_Si_OH_HO @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:H~_Si_OS_CT @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:H~_Si_Si_H~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:LP_NB_CR_NA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:LP_NB_CV_CW @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:LP_NB_NA_CW @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:LP_NC_CA_CA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:LP_NC_CA_HA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:LP_NC_CB_CA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:LP_NC_NC_CA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:N2_CA_CA_CA @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:N=_C=_CM_HC @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:NA_C!_CP_CS @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:NA_C!_CP_S~ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:NA_C!_CR_NA @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:NA_C!_CR_NB @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:NA_C!_CS_CP @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:NA_C!_CW_NA @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:NA_C!_CW_NS @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* - @dihedral:NA_CR_C~_CR @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:NA_CR_C~_O~ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:NA_CW_CT_HC @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:NA_CW_CY_CY @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:NA_CW_NT_CT @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:NA_CW_NT_H~ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:NB_CR_C~_CR @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:NB_CR_C~_O~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:NB_CR_N3_CA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:NB_CR_N3_CT @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:NB_CR_NT_CA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:NB_CR_NT_H~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:NB_CR_N~_CA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:NB_CR_N~_CT @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:NB_CR_N~_H~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:NB_CU_CW_HA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:NB_CU_CW_OA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:NB_CU_CW_SA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:NB_CV_CT_C~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:NB_CV_CW_HA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:NB_CV_CW_OA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:NB_CV_CW_SA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:NC_C!_C!_NA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:NC_C!_C!_NC @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:NC_C!_CA_HA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:NC_C!_CB_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:NC_C!_CP_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:NC_C!_CP_S~ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:NC_C!_CR_NA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:NC_C!_CR_NB @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:NC_C!_CS_CP @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:NC_C!_CS_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:NC_C!_CS_CW @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:NC_C!_CV_NB @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:NC_C!_CW_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:NC_C!_CW_NA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:NC_C!_CW_NS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* - @dihedral:NC_C!_CW_OS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:NC_C!_NX_CW @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:NC_C!_N~_CM @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:NC_C!_N~_C~ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:NC_CA_CT_HC @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:NC_CA_NT_CT @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:NC_CA_NT_H~ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:NC_CA_OS_CA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:NC_C~_N~_CA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:NE_CT_CT_CT @atom:*_b*_a*_dNE*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:NM_CT_CT_CT @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:NM_CT_CT_HC @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:NT_CT_CT_Cl @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:NT_CT_CT_NT @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* - @dihedral:NT_CT_CT_OH @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:NT_CT_C~_OH @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:NT_CW_NA_CW @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:NT_CW_NA_H~ @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:NT_CW_OA_CW @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:N~_CT_CT_CA @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:N~_CT_CT_CT__1 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_CT_CT_CT__2 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_CT_CT_CT__3 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_CT_CT_CT__4 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_CT_CT_CT__5 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_CT_CT_CT__6 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_CT_CT_CT__7 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_CT_CT_CV @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* - @dihedral:N~_CT_CT_CW @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:N~_CT_CT_CX @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCX*_i* - @dihedral:N~_CT_CT_C~__1 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:N~_CT_CT_C~__2 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:N~_CT_CT_C~__3 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:N~_CT_CT_HC @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:N~_CT_CT_OH @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:N~_CT_C~_N~__1 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:N~_CT_C~_N~__2 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:N~_CT_C~_O~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:N~_C~_C~_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_C~_C~_HC @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:N~_C~_C~_O~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:N~_C~_NC_CA @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:N~_C~_NC_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_C~_NC_CZ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:N~_C~_NC_H~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:N~_C~_N~_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_C~_N~_C~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:N~_C~_N~_H~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:N~_C~_OH_HO @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:N~_C~_OS_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O2_P~_OS_CT__1 @atom:*_b*_a*_dO2*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O2_P~_OS_CT__2 @atom:*_b*_a*_dO2*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OA_CR_NB_CU @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* - @dihedral:OA_CR_N~_CA @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:OA_CR_N~_H~__1 @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:OA_CR_N~_H~__2 @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:OA_CW_CS_CS @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:OA_CW_CS_HA @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:OA_CW_CT_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OA_CW_C~_CW @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:OA_CW_C~_O~ @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:OA_CW_NT_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OA_CW_N~_CA @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:OA_CW_N~_H~ @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:OA_CW_OH_HO @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:OA_CW_OS_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OA_CW_S~_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OH_CT_CT_OH__1 @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:OH_CT_CT_OH__2 @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:OH_CT_CT_OH__3 @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:OH_CT_CT_OS @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:OH_CW_CS_CS @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:OH_CW_CS_HA @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:OH_CW_NA_CW @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:OH_C~_N~_CT @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OH_C~_N~_H~ @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:OH_P~_OH_HO @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:OS_CO_OH_HO @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:OS_CP_CS_CS @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:OS_CP_SA_CP @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:OS_CT_CT_OS @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:OS_CW_C!_NA @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:OS_CW_CT_C~ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:OS_C~_N~_CT @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OS_C~_N~_H~ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:OS_C~_OS_CT @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OS_Si_OS_Si @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* - @dihedral:OY_SY_CM_CM @atom:*_b*_a*_dOY*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:OY_SY_CM_HC @atom:*_b*_a*_dOY*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:OY_SY_OH_HO @atom:*_b*_a*_dOY*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:O~_C^_N^_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:O~_C^_N^_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O~_C^_N^_CY @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:O~_C^_N^_H~ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:O~_C~_C~_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O~_C~_C~_HC @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:O~_C~_C~_O~ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:O~_C~_NM_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O~_C~_N~_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:O~_C~_N~_CM @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:O~_C~_N~_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O~_C~_N~_CY @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:O~_C~_N~_H~ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:O~_C~_N~_OH @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:O~_C~_OH_HO__1 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:O~_C~_OH_HO__2 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:O~_C~_OS_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:O~_C~_OS_CT__1 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O~_C~_OS_CT__2 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O~_P~_OH_HO @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:O~_P~_OS_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:P~_OS_CT_HC @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:S=_C~_N~_CA @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:S=_C~_N~_CM @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:S=_C~_N~_CT @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:S=_C~_N~_H~ @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:S=_C~_OH_HO @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:S=_C~_OS_CT @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:SA_CP_CP_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:SA_CP_CS_CS @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:SA_CP_CS_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:SA_CP_CT_CT @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:SA_CP_CT_HC @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:SA_CP_CY_CY @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:SA_CP_CY_HC @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:SA_CR_NB_CU @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* - @dihedral:SA_CR_NB_CV @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* - @dihedral:SA_CR_NT_CA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:SA_CR_NT_H~ @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:SA_CR_N~_CA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:SA_CR_N~_H~__1 @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:SA_CR_N~_H~__2 @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:SA_CW_CU_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:SA_CW_CV_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:SA_CW_CW_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:SA_CW_N~_CA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:SA_CW_N~_H~ @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:SH_CW_CS_CS @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:SH_CW_CS_HA @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:SH_CW_NA_CW @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:SY_CM_CM_CT @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:SY_CM_CM_HC @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:Si_CT_CT_HC @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:Si_CT_CT_Si @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* - @dihedral:Si_OS_Si_CT @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:S~_CP_SA_CP @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:S~_CW_CS_CS @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:S~_CW_CS_HA @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:S~_CW_NA_CW @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* - } # (end of dihedrals by type) - - - # ---------- Improper Interactions: ---------- - # https://docs.lammps.org/dihedral_opls.html - # https://docs.lammps.org/improper_cvff.html - # https://docs.lammps.org/improper_harmonic.html - # Syntax: - # improper_coeff ImproperTypeName parameters - - - write_once("In Settings") { - improper_coeff @improper:CM_CT_CM_CT -4.0000 -1 2 # allenes improper - improper_coeff @improper:CM_CT_CM_HC -4.0000 -1 2 # allenes improper - improper_coeff @improper:CM_HC_CM_CT -4.0000 -1 2 # allenes improper - improper_coeff @improper:CM_HC_CM_HC -4.0000 -1 2 # allenes improper - improper_coeff @improper:O~_C~_X~_Y~ 10.5000 -1 2 # improper torsion - improper_coeff @improper:Z~_CA_X~_Y~ 2.5000 -1 2 # improper torsion 9/08 was 2.2 - improper_coeff @improper:Z~_CM_X~_Y~ 15.0000 -1 2 # improper torsion - improper_coeff @improper:Z~_N~_X~_Y~ 2.5000 -1 2 # improper torsion 9/08 was 2.0 - } # (end of improper_coeffs) - - write_once("Data Impropers By Type (opls_imp.py)") { - @improper:CM_CT_CM_CT @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* - @improper:CM_CT_CM_HC @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* - @improper:CM_HC_CM_CT @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* - @improper:CM_HC_CM_HC @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* - @improper:O~_C~_X~_Y~ @atom:*_b*_a*_d*_iO~* @atom:*_b*_a*_d*_iC~* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* - @improper:Z~_CA_X~_Y~ @atom:*_b*_a*_d*_iZ~* @atom:*_b*_a*_d*_iCA* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* - @improper:Z~_CM_X~_Y~ @atom:*_b*_a*_d*_iZ~* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* - @improper:Z~_N~_X~_Y~ @atom:*_b*_a*_d*_iZ~* @atom:*_b*_a*_d*_iN~* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* - } # (end of impropers by type) - - - # LAMMPS supports many different kinds of bonded and non-bonded - # interactions which can be selected at run time. Eventually - # we must inform LAMMPS which of them we will need. We specify - # this in the "In Init" section: - - write_once("In Init") { - units real - atom_style full - bond_style harmonic - angle_style harmonic - dihedral_style opls - improper_style cvff #("harmonic" also works but coeffs should be 2x larger) - # NOTE: in the original oplsaa.lt file the pair style was - # lj/cut/coul/long 11.0 11.0 - # but with an accompanying note stating that OPLSAA/M (2015) - # uses a different pair style, the one used here - # (as I trusted the original author) - pair_style lj/charmm/coul/long 9.0 11.0 - pair_modify mix geometric - special_bonds lj/coul 0.0 0.0 0.5 - kspace_style pppm 0.0001 - } #end of init parameters - -} diff --git a/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/benzene.lt b/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/benzene.lt index 0d09b80..04c48b5 100644 --- a/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/benzene.lt +++ b/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/benzene.lt @@ -3,8 +3,8 @@ import "oplsaa.lt" # The "oplsaa.lt" file contains force-field parameters, atom type definitions, # partial charges, masses and bond-angle rules for the atoms in your system. # Note: -# Atom type @atom:145 corresponds to "Benzene C" -# Atom type @atom:146 corresponds to "Benzene H" +# Atom type @atom:145 corresponds to "C - CA | Benzene C" +# Atom type @atom:146 corresponds to "H - HA | Benzene H" @@ -13,18 +13,18 @@ Benzene inherits OPLSAA { # atom-id mol-id atom-type charge X Y Z # comment write("Data Atoms") { - $atom:c1 $mol @atom:145 0.00 -0.739 1.189 -0.00733 # @atom:145 <--> Benzene C - $atom:c2 $mol @atom:145 0.00 0.614 1.208 0.35167 # @atom:145 <--> Benzene C - $atom:c3 $mol @atom:145 0.00 1.353 0.019 0.35867 # @atom:145 <--> Benzene C - $atom:c4 $mol @atom:145 0.00 0.739 -1.189 0.00667 # @atom:145 <--> Benzene C - $atom:c5 $mol @atom:145 0.00 -0.614 -1.208 -0.35133 # @atom:145 <--> Benzene C - $atom:c6 $mol @atom:145 0.00 -1.353 -0.019 -0.35833 # @atom:145 <--> Benzene C - $atom:h1 $mol @atom:146 0.00 -1.309 2.106 -0.01233 # @atom:146 <--> Benzene H - $atom:h2 $mol @atom:146 0.00 1.088 2.14 0.62267 # @atom:146 <--> Benzene H - $atom:h3 $mol @atom:146 0.00 2.397 0.034 0.63467 # @atom:146 <--> Benzene H - $atom:h4 $mol @atom:146 0.00 1.309 -2.106 0.01267 # @atom:146 <--> Benzene H - $atom:h5 $mol @atom:146 0.00 -1.088 -2.14 -0.62233 # @atom:146 <--> Benzene H - $atom:h6 $mol @atom:146 0.00 -2.397 -0.034 -0.63533 # @atom:146 <--> Benzene H + $atom:c1 $mol @atom:145 0.00 -0.739 1.189 -0.00733 # @atom:145 --> C - CA | Benzene C + $atom:c2 $mol @atom:145 0.00 0.614 1.208 0.35167 # @atom:145 --> C - CA | Benzene C + $atom:c3 $mol @atom:145 0.00 1.353 0.019 0.35867 # @atom:145 --> C - CA | Benzene C + $atom:c4 $mol @atom:145 0.00 0.739 -1.189 0.00667 # @atom:145 --> C - CA | Benzene C + $atom:c5 $mol @atom:145 0.00 -0.614 -1.208 -0.35133 # @atom:145 --> C - CA | Benzene C + $atom:c6 $mol @atom:145 0.00 -1.353 -0.019 -0.35833 # @atom:145 --> C - CA | Benzene C + $atom:h1 $mol @atom:146 0.00 -1.309 2.106 -0.01233 # @atom:146 --> H - HA | Benzene H + $atom:h2 $mol @atom:146 0.00 1.088 2.14 0.62267 # @atom:146 --> H - HA | Benzene H + $atom:h3 $mol @atom:146 0.00 2.397 0.034 0.63467 # @atom:146 --> H - HA | Benzene H + $atom:h4 $mol @atom:146 0.00 1.309 -2.106 0.01267 # @atom:146 --> H - HA | Benzene H + $atom:h5 $mol @atom:146 0.00 -1.088 -2.14 -0.62233 # @atom:146 --> H - HA | Benzene H + $atom:h6 $mol @atom:146 0.00 -2.397 -0.034 -0.63533 # @atom:146 --> H - HA | Benzene H } # Note: You don't have to specify the charge in this example because we are diff --git a/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/ethylene.lt b/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/ethylene.lt index db9ba12..d73cbd4 100644 --- a/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/ethylene.lt +++ b/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/ethylene.lt @@ -3,8 +3,8 @@ import "oplsaa.lt" # The "oplsaa.lt" file contains force-field parameters, atom type definitions, # partial charges, masses and bond-angle rules for the atoms in your system. # Note: -# Atom type 143 corresponds to "alkene C (H2-C=)" -# Atom type 144 corresponds to "alkene H (H-C=)" +# Atom type 143 corresponds to "C - CM | alkene C (H2-C=)" +# Atom type 144 corresponds to "H - HC | alkene H (H-C=)" @@ -13,12 +13,12 @@ Ethylene inherits OPLSAA { # atom-id mol-id atom-type charge X Y Z # comment write('Data Atoms') { - $atom:c1 $mol @atom:143 0.0 -0.6695 0.00000 0.0 #143->"alkene C (H2-C=)" - $atom:c2 $mol @atom:143 0.0 0.6695 0.00000 0.0 #143->"alkene C (H2-C=)" - $atom:h11 $mol @atom:144 0.0 -1.23422 -0.85446 0.0 #144->"alkene H (H-C=)" - $atom:h12 $mol @atom:144 0.0 -1.23422 0.85446 0.0 #144->"alkene H (H-C=)" - $atom:h21 $mol @atom:144 0.0 1.23422 -0.85446 0.0 #144->"alkene H (H-C=)" - $atom:h22 $mol @atom:144 0.0 1.23422 0.85446 0.0 #144->"alkene H (H-C=)" + $atom:c1 $mol @atom:143 0.0 -0.6695 0.00000 0.0 #143->"C - CM | alkene C (H2-C=)" + $atom:c2 $mol @atom:143 0.0 0.6695 0.00000 0.0 #143->"C - CM | alkene C (H2-C=)" + $atom:h11 $mol @atom:144 0.0 -1.23422 -0.85446 0.0 #144->"H - HC | alkene H (H-C=)" + $atom:h12 $mol @atom:144 0.0 -1.23422 0.85446 0.0 #144->"H - HC | alkene H (H-C=)" + $atom:h21 $mol @atom:144 0.0 1.23422 -0.85446 0.0 #144->"H - HC | alkene H (H-C=)" + $atom:h22 $mol @atom:144 0.0 1.23422 0.85446 0.0 #144->"H - HC | alkene H (H-C=)" } # Note: You don't have to specify the charge in this example because we are diff --git a/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/moltemplate_files/oplsaa.lt b/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/moltemplate_files/oplsaa.lt deleted file mode 100644 index 2fb0f19..0000000 --- a/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/moltemplate_files/oplsaa.lt +++ /dev/null @@ -1,10381 +0,0 @@ -# This file was generated automatically using: -# oplsaa2lt.py --name OPLSAA --out oplsaa.lt --par ../oplsaa2023_original_format/Jorgensen_et_al-2023-The_Journal_of_Physical_Chemistry_B.sup-2.par --sb ../oplsaa2023_original_format/Jorgensen_et_al-2023-The_Journal_of_Physical_Chemistry_B.sup-3.sb - -# This file contains OPLSAA parameters and rules for creating angle, dihedral, -# and improper interactions according to OPLSAA conventions. -# (By default, this information in this file comes from this paper: -# https://pubs.acs.org/doi/suppl/10.1021/acs.jpcb.3c06602 -# However that might not be true if custom "oplsaa.par" and "oplsaa.sb" -# files were used when generating this file.) -# -# USAGE: You can create molecules using this force-field this way: -# -# import "oplsaa.lt" -# -# MyMolecule inherits OPLSAA { -# # atom-id mol-id atom-type charge X Y Z -# write('Data Atoms') { -# $atom:c1 $mol @atom:143 0.00 -0.6695 0.00000 0.000 -# $atom:h11 $mol @atom:144 0.00 -1.23422 -0.85446 0.000 -# : -# } -# } -# -# The atom charge in your molecule definition are ignored here and can be set -# to 0.0. (Charges will be assigned later according to the force field rules.) -# Responsibility for choosing the atom types (eg "@atom:143", "@atom:144") falls -# on the user. You must select the type of each atom in the molecule carefully -# by looking at the description in the "In Charges" section of this file -# (see below), and looking for a reasonable match. If your simulation is -# non-neutral, or moltemplate complains that you have missing bond, angle, or -# dihedral types, this means at least one of your atom types is incorrect. - - -OPLSAA { - - # Below we will use lammps "set" command to assign atom charges - # by atom type. https://docs.lammps.org/set.html - - # NOTE1: the commented blocks that you'll find are copied as found in the - # original FF-file, so they don't respect the format/syntax used here - # (I thought some of them could be useful anyway, so I kept them here) - - # NOTE2: I tried to maintain the same two-letter 'general' types as from - # the original FF file. However, some changes had to be made to comply - # to the inner functioning of moltemplate. Such changes were: - # - # C: --> C° - # C$ --> C^ - # N$ --> N^ - # O$ --> O^ - # C# --> C| - # N* --> N§ - # C(O) --> C⟮ - - # NOTE3: The original FF file had types for different water models, - # but it was missing the relevant bonded interactions; therefore, I - # skipped the water types from the original FF, and hardcoded some simple - # water models, with the relevant bonded parameters - - # NOTE4: Water TIP*/SPC* models parameters are taken from LAMMPS doc, - # the user is invited to read the proper sections in the LAMMPS user manual - # to properly understand how to setup a simulation with the desided model. - # As for OPC, it seems it could be implemented in LAMMPS similarly to the - # TIP4P model (where OM distance should be 0.1594 angstrom). - - - write_once("In Charges") { - set type @atom:1 charge 0.000 # H - H~ | Types 1-18, 35, 53 give generic L-J - set type @atom:2 charge 0.000 # He - He | parameters for QM/MM calculations. - set type @atom:3 charge 0.000 # Li - Li | LJ params for H on heteroatom are set - set type @atom:4 charge 0.000 # Be - Be | to zero by BOSS. - set type @atom:5 charge 0.000 # B - B~ | - set type @atom:6 charge 0.000 # C - C~ | - set type @atom:7 charge 0.000 # N - N~ | - set type @atom:8 charge 0.000 # O - O~ | - set type @atom:9 charge 0.000 # F - F~ | - set type @atom:10 charge 0.000 # Ne - Ne | - set type @atom:11 charge 0.000 # Na - Na | - set type @atom:12 charge 0.000 # Mg - Mg | - set type @atom:13 charge 0.000 # Al - Al | - set type @atom:14 charge 0.000 # Si - Si | - set type @atom:15 charge 0.000 # P - P~ | - set type @atom:16 charge 0.000 # S - S~ | - set type @atom:17 charge 0.000 # Cl - Cl | - set type @atom:18 charge 0.000 # Ar - Ar | - set type @atom:20 charge 0.000 # Ne - Ne | 2-A probe - set type @atom:35 charge 0.000 # Br - Br | - set type @atom:53 charge 0.000 # I - I~ | - # - # This file contains the non-bonded and torsional parameters that have been - # published for the OPLS-AA force field and other unpublished parameters. - # W. L. Jorgensen, D. S. Maxwell, and J. Tirado-Rives, - # J. Am. Chem. Soc. 118, 11225-11236 (1996). - # - # New Alkane Parameters - OPLS/2020 - also see 711-716 - # Ghahremanpour, M.; Tirado-Rives, J.; Jorgensen, W. L. - # J. Phys. Chem. B 2022, 126, 5896-5907. - set type @atom:54 charge -0.180 # C - CT | n-CH3 all-atom C: alkanes - set type @atom:55 charge -0.180 # C - CT | iso-CH3 all-atom C: alkanes - set type @atom:56 charge -0.180 # C - CT | neo-CH3 all-atom C: alkanes - set type @atom:57 charge -0.120 # C - CT | CH2 all-atom C: alkanes - set type @atom:58 charge -0.060 # C - CT | CH all-atom C: alkanes - set type @atom:59 charge 0.00 # C - CT | C all-atom C: alkanes - set type @atom:60 charge 0.060 # H - HC | H all-atom H: alkanes - set type @atom:61 charge -0.065 # C - CT | all-atom C: CH3, toluene - set type @atom:62 charge -0.005 # C - CT | all-atom C: CH2, ethyl benzene - set type @atom:63 charge 0.055 # C - CT | all-atom C: CH, i-propyl benzene - set type @atom:64 charge 0.115 # C - CT | all-atom C: C, t-butyl benzene - # Types 66-134 include UA parameters for - # stored solvent models for BOSS and - # should not be removed. - set type @atom:66 charge 0.0 # C - C4 | CH4 66-77: JACS,106,6638 (1984) - set type @atom:67 charge 0.0 # C - C3 | CH3 (C1) ETHANE - set type @atom:68 charge 0.0 # C - C3 | CH3 (C2) N-ALKANES - set type @atom:69 charge 0.0 # C - C3 | CH3 (C3) ISOBUTANE - set type @atom:70 charge 0.0 # C - C3 | CH3 (C4) NEOPENTANE - set type @atom:71 charge 0.0 # C - C2 | CH2 (SP3) ALKANES - set type @atom:72 charge 0.0 # C - C9 | CH2 (SP2) 1-ALKENES - set type @atom:73 charge 0.0 # C - CH | CH (SP3) ISOBUTANE - set type @atom:74 charge 0.0 # C - C8 | CH (SP2) 2-ALKENES - set type @atom:75 charge 0.0 # C - CD | CH (AROM) BENZENOID united atom - set type @atom:76 charge 0.0 # C - CT | C (SP3) NEOPENTANE - set type @atom:77 charge 0.0 # C - C7 | C (SP2) ISOBUTENE - set type @atom:78 charge -0.700 # O - OH | O ALCOHOLS JPC,90,1276 (1986) - set type @atom:79 charge 0.435 # H - HO | H(O) ALCOHOLS " - set type @atom:80 charge 0.265 # C - C3 | CH3 IN METHANOL " - set type @atom:81 charge 0.265 # C - C2 | CH2 IN ETHANOL " - set type @atom:82 charge -0.470 # S - SH | S IN H2S JPC,90,6379 (1986) - set type @atom:83 charge -0.450 # S - SH | S IN RSH " - set type @atom:84 charge -0.470 # S - S~ | S IN RSR " - set type @atom:85 charge -0.300 # S - S~ | S IN RSSR " - set type @atom:86 charge 0.235 # H - HS | H IN H2S " - set type @atom:87 charge 0.270 # H - HS | H(S) IN RSH " - set type @atom:88 charge 0.180 # C - C3 | CH3 IN CH3SH " - set type @atom:89 charge 0.180 # C - C2 | CH2 IN CH3CH2SH " - set type @atom:90 charge 0.235 # C - C3 | CH3 IN CH3SR " - set type @atom:91 charge 0.235 # C - C2 | CH2 IN RCH2SR " - set type @atom:92 charge 0.300 # C - C3 | CH3 IN CH3SSR " - set type @atom:93 charge 0.300 # C - C2 | CH2 IN RCH2SSR " - set type @atom:94 charge -0.430 # N - NZ | N IN CH3CN Mol.Phys.,63,547 (1988) - set type @atom:95 charge 0.280 # C - CZ | C IN CH3CN " - set type @atom:96 charge 0.150 # C - C3 | CH3 IN CH3CN united atom " - set type @atom:100 charge 0.0 # DM - DM | DUMMY ATOM - set type @atom:101 charge 0.000 # He - He | Helium - " " - set type @atom:102 charge 0.0 # Ne - Ne | Neon - Hirschfelder (Wiley,1954) - set type @atom:103 charge 0.000 # Ar - Ar | Ar - Verlet & Weis, - set type @atom:104 charge 0.000 # Kr - Kr | Kr - Mol.Phys.,24,1013 (1972) - set type @atom:105 charge 0.000 # Xe - Xe | Xe - " - set type @atom:106 charge 0.265 # C - CH | CH (SP3) ISOPROPANOL - set type @atom:107 charge 0.265 # C - CT | C (SP3) T-BUTANOL - set type @atom:108 charge -0.50 # O - OS | ETHER O JCC,11,958 (1990) UA - set type @atom:109 charge 0.25 # C - C3 | ETHER CH3 (-O) " - set type @atom:110 charge 0.25 # C - C2 | ETHER CH2 (-O) " - set type @atom:118 charge 0.500 # C - C2 | CH2 Methylenechloride C-Cl=1.772 - set type @atom:119 charge -0.250 # Cl - Cl | Cl Methylenechloride ClCCl = 111.8 - set type @atom:120 charge 0.420 # C - CH | CH Chloroform JPC,94,1683 (1990) - set type @atom:121 charge -0.140 # Cl - Cl | Cl Chloroform C-Cl=1.758 ClCCl = 111.3 - set type @atom:122 charge 0.248 # C - CT | C CCl4 - set type @atom:123 charge -0.062 # Cl - Cl | Cl CCl4 - set type @atom:124 charge 0.139 # S - SZ | DMSO UA unpublished - set type @atom:125 charge -0.459 # O - OY | DMSO - set type @atom:126 charge 0.160 # C - C3 | DMSO - set type @atom:127 charge -1.020 # N - NT | Ammonia - OPLS-AA - set type @atom:128 charge 0.340 # H - H~ | Ammonia - set type @atom:129 charge -0.500 # O - O~ | O in DMF - united atom - set type @atom:130 charge -0.570 # N - N~ | N in DMF - united atom - set type @atom:131 charge 0.500 # C - C~ | C in C=O for UA formamide, DMF. - set type @atom:132 charge 0.285 # C - C3 | CH3 in HCON(CH3)2 DMF - # ALL-ATOM PARAMETERS below here - # 135 - 140 are old OPLS-AA alkane parameters - set type @atom:135 charge -0.18 # C - CT | CH3 all-atom C: alkanes - set type @atom:136 charge -0.12 # C - CT | CH2 all-atom C: alkanes - set type @atom:137 charge -0.06 # C - CT | CH all-atom C: alkanes - set type @atom:138 charge -0.24 # C - CT | CH4 all-atom C: methane mod 1/2020 - set type @atom:139 charge 0.00 # C - CT | C all-atom C: alkanes - set type @atom:140 charge 0.06 # H - HC | H all-atom H: alkanes - set type @atom:141 charge 0.000 # C - CM | alkene C (R2-C=) all atom - set type @atom:142 charge -0.115 # C - CM | alkene C (RH-C=) all atom - set type @atom:143 charge -0.230 # C - CM | alkene C (H2-C=) all atom - set type @atom:144 charge 0.115 # H - HC | alkene H (H-C=) all atom - # 145 06 CA -0.115 3.550 0.070 Benzene C - 12 site JACS,112,4768-90 - set type @atom:145 charge -0.115 # C - CA | Benzene C - 12 site OPLS/2020 - set type @atom:146 charge 0.115 # H - HA | Benzene H - 12 site " - set type @atom:147 charge 0.000 # C - CB | Naphthalene fusion C (C9) - set type @atom:148 charge -0.065 # C - CT | all-atom C: CH3, toluene - set type @atom:149 charge -0.005 # C - CT | all-atom C: CH2, ethyl benzene - set type @atom:150 charge -0.115 # C - C= | diene =CH-CH=; see 178 also - set type @atom:151 charge -0.200 # Cl - Cl | Cl in alkyl chlorides JPCB 16264 (2004) - set type @atom:152 charge -0.006 # C - CT | RCH2Cl " " - set type @atom:153 charge 0.103 # H - HC | H in RCH2Cl - set type @atom:154 charge -0.683 # O - OH | all-atom O: mono alcohols - set type @atom:155 charge 0.418 # H - HO | all-atom H(O): mono alcohols - set type @atom:156 charge 0.040 # H - HC | all-atom H(C): methanol - set type @atom:157 charge 0.145 # C - CT | all-atom C: CH3 & CH2, prim. alcohols - set type @atom:158 charge 0.205 # C - CT | all-atom C: CH, sec. alcohols - set type @atom:159 charge 0.232 # C - CT | all-atom C: C, tert. alcohols OPLS/2020 - set type @atom:160 charge -0.650 # O - OH | all-atom O: mono tert. alcohols OPLS/2020 - set type @atom:165 charge 0.000 # C - CA | Cipso in styrene - set type @atom:166 charge 0.100 # C - CA | C(OH) phenol Use with all - set type @atom:167 charge -0.530 # O - OH | O phenol atom C, H - set type @atom:168 charge 0.430 # H - HO | H phenol 145 & 146 - set type @atom:169 charge -0.700 # O - OH | O: diols - set type @atom:170 charge 0.435 # H - HO | H(O): diols - set type @atom:171 charge -0.730 # O - OH | O: triols - set type @atom:172 charge 0.465 # H - HO | H(O): triols - set type @atom:173 charge 0.145 # C - CT | C(H2OH): diols, triols - set type @atom:174 charge 0.205 # C - CT | C(HROH): " - set type @atom:175 charge 0.265 # C - CT | C(R2OH): " - set type @atom:176 charge 0.060 # H - HC | H(CXOH): " OPLS/2020 - set type @atom:177 charge -0.170 # O - OS | diphenyl ether OPLS/2020 - set type @atom:178 charge 0.000 # C - C= | diene =CR-RC=; see 150 also - set type @atom:179 charge -0.285 # O - OS | O: anisole OPLS/2020 - set type @atom:180 charge -0.400 # O - OS | O: dialkyl ether OPLS/2020 - set type @atom:181 charge 0.110 # C - CT | C(H3OR): methyl ether - set type @atom:182 charge 0.140 # C - CT | C(H2OR): ethyl ether - set type @atom:183 charge 0.170 # C - CT | C(HOR): i-Pr ether - set type @atom:184 charge 0.200 # C - CT | C(OR): t-Bu ether - set type @atom:185 charge 0.030 # H - HC | H(COR): alpha H ether OPLS/2020 see 794 - set type @atom:186 charge -0.330 # O - OS | O: acetal/hemiacetal ether O OPLS/2020 - set type @atom:187 charge -0.700 # O - OH | O(H): hemiacetal - set type @atom:188 charge 0.435 # H - HO | H(O): hemiacetal - set type @atom:189 charge 0.060 # C - CO | C(H2O2): acetal OCH2O - set type @atom:190 charge 0.100 # H - HC | H(CHO2): acetal OCH2O - set type @atom:191 charge 0.195 # C - CO | C(H2O2): hemiacetal OCH2OH - set type @atom:192 charge 0.100 # H - HC | H(CHO2): hemiacetal OCH2OH - set type @atom:193 charge 0.160 # C - CO | C(HCO2): acetal OCHRO - set type @atom:194 charge 0.100 # H - HC | H(CHO2): acetal OCHRO - set type @atom:195 charge 0.295 # C - CO | C(HCO2): hemiacetal OCHROH - set type @atom:196 charge 0.100 # H - HC | H(C2O2): hemiacetal OCHROH - set type @atom:197 charge 0.260 # C - CO | C(C2O2): acetal OCRRO - set type @atom:198 charge 0.395 # C - CO | C(C2O2): hemiacetal OCRROH - set type @atom:199 charge 0.085 # C - CA | C(OMe) anisole OPLS/2020 - set type @atom:200 charge -0.335 # S - SH | all-atom S: OPLS-AA/L (JPC B 2001, 105, 6474) - set type @atom:201 charge -0.470 # S - SH | S IN H2S JPC,90,6379 (1986) - set type @atom:202 charge -0.335 # S - S~ | all-atom S: sulfides OPLS-AA/L - set type @atom:203 charge -0.2175 # S - S~ | all-atom S: disulfides OPLS-AA/L - set type @atom:204 charge 0.155 # H - HS | all-atom H(S): thiols (mod 11/99) - set type @atom:205 charge 0.235 # H - HS | H IN H2S JPC,90,6379 (1986) - set type @atom:206 charge 0.060 # C - CT | all-atom C: CH2, thiols - set type @atom:207 charge 0.120 # C - CT | all-atom C: CH, thiols - set type @atom:208 charge 0.180 # C - CT | all-atom C: C, thiols - set type @atom:209 charge -0.0125 # C - CT | all-atom C: CH3, sulfides OPLS-AA/L - set type @atom:210 charge 0.0475 # C - CT | all-atom C: CH2, sulfides OPLS-AA/L - set type @atom:211 charge 0.1175 # C - CT | all-atom C: CH, sulfides OPLS-AA/L - set type @atom:212 charge 0.1675 # C - CT | all-atom C: C, sulfides OPLS-AA/L - set type @atom:213 charge 0.0375 # C - CT | all-atom C: CH3, disulfides - set type @atom:214 charge 0.0975 # C - CT | all-atom C: CH2, disulfides - set type @atom:215 charge 0.1575 # C - CT | all-atom C: CH, disulfides - set type @atom:216 charge 0.2175 # C - CT | all-atom C: C, disulfides - set type @atom:217 charge 0.000 # C - CT | all-atom C: CH3, methanethiol - set type @atom:218 charge 0.200 # C - CT | C in CH2OH - benzyl alcohols - set type @atom:219 charge 0.260 # C - CT | C in CHROH - benzyl alcohols - set type @atom:220 charge 0.320 # C - CT | C in CR2OH - benzyl alcohols - set type @atom:221 charge -0.055 # C - CA | C(CH2OH) - benzyl alcohols, nitriles - set type @atom:222 charge -0.320 # S - S~ | S in thioanisoles OPLS-AA/L - set type @atom:223 charge 0.080 # C - CT | C in RCH2NH2 and Gly CA (See 900 for amines) - set type @atom:224 charge 0.140 # C - CT | C in R2CHNH2 and Ala CA - set type @atom:225 charge 0.200 # C - CT | C in R3CNH2 and Aib CA - set type @atom:226 charge -0.120 # Cl - Cl | chloroalkene Cl (ClH-C=) - see also 398 - set type @atom:227 charge 0.005 # C - CM | chloroalkene C (ClH-C=) - set type @atom:228 charge 0.1025 # C - CA | C(SMe) thioanisole - set type @atom:229 charge 0.140 # C - CT | C on N: secondary N-CHR2 amide - set type @atom:230 charge 0.200 # C - CT | C on N: secondary N-CR3 amide - set type @atom:231 charge 0.700 # C - C~ | C: C=O in benzophenone - set type @atom:232 charge 0.565 # C - C~ | C: C=O in benzaldehyde - set type @atom:233 charge 0.585 # C - C~ | C: C=O in acetophenone - set type @atom:234 charge 0.615 # C - C~ | C: C=O in benzamide - set type @atom:235 charge 0.500 # C - C~ | C: C=O in amide. Acyl R in amides - set type @atom:236 charge -0.500 # O - O~ | O: C=O in amide. is neutral - use - set type @atom:237 charge -0.760 # N - N~ | N: primary amide. alkane parameters. - set type @atom:238 charge -0.500 # N - N~ | N: secondary amide 279 for formyl H. - set type @atom:239 charge -0.140 # N - N~ | N: tertiary amide NEW TERT AMIDE PARAMETERS: - set type @atom:240 charge 0.380 # H - H~ | H on N: primary amide see 1035-1045 - set type @atom:241 charge 0.300 # H - H~ | H on N: secondary amide - set type @atom:242 charge 0.020 # C - CT | C on N: secondary N-Me amide - set type @atom:243 charge -0.110 # C - CT | C on N: tertiary N-Me amide - set type @atom:244 charge 0.080 # C - CT | C on N: secondary N-CH2R amide - set type @atom:245 charge -0.050 # C - CT | C on N: tertiary N-CH2R amide (Pro Cdelta) - set type @atom:246 charge 0.010 # C - CT | C on N: tertiary N-CHR2 amide (Pro Calpha) - set type @atom:247 charge 0.142 # C - C~ | C in O=C(NH2)2 Urea - set type @atom:248 charge -0.390 # O - O~ | O in O=C(NH2)2 Urea Isr. J. Chem - set type @atom:249 charge -0.542 # N - N~ | N in O=C(NH2)2 Urea 33, 323 (93) - set type @atom:250 charge 0.333 # H - H~ | H in O=C(NH2)2 Urea - set type @atom:251 charge -0.490 # N - N~ | N in imide - set type @atom:252 charge 0.420 # C - C~ | C(=O) in imide - set type @atom:253 charge -0.420 # O - O~ | O in imide - set type @atom:254 charge 0.370 # H - H~ | H(N) in imide - set type @atom:255 charge 0.060 # H - HC | H(C) in formimide - set type @atom:256 charge -0.120 # C - CT | C in CH3 imide - set type @atom:257 charge -0.060 # C - CT | C in RCH2 imide - set type @atom:258 charge 0.000 # C - CT | C in R2CH imide - set type @atom:259 charge 0.060 # C - CT | C in R3C imide - set type @atom:260 charge 0.035 # C - CA | C(CN) benzonitrile cyano - set type @atom:261 charge 0.395 # C - CZ | C(N) benzonitrile - set type @atom:262 charge -0.430 # N - NZ | N benzonitrile - set type @atom:263 charge 0.180 # C - CA | C(Cl) chlorobenzene - set type @atom:264 charge -0.180 # Cl - Cl | Cl chlorobenzene - set type @atom:265 charge -0.385 # N - N~ | N: N-phenylacetamide - set type @atom:266 charge 0.085 # C - CA | ipso C in N-phenylacetamide - set type @atom:267 charge 0.520 # C - C~ | Co in CCOOH carboxylic acid - set type @atom:268 charge -0.530 # O - OH | Oh in CCOOH R in RCOOH is - set type @atom:269 charge -0.440 # O - O~ | Oc in CCOOH neutral; use 135-140 - set type @atom:270 charge 0.450 # H - HO | H in CCOOH - set type @atom:271 charge 0.700 # C - C~ | C in COO- carboxylate - set type @atom:272 charge -0.800 # O - O2 | O: O in COO- carboxylate - set type @atom:273 charge -0.280 # C - CT | C: CH3, carboxylate ion - set type @atom:274 charge -0.220 # C - CT | C: CH2, carboxylate ion - set type @atom:275 charge -0.160 # C - CT | C: CH, carboxylate ion - set type @atom:276 charge -0.100 # C - CT | C: C, carboxylate ion - set type @atom:277 charge 0.450 # C - C~ | AA C: aldehyde & acyl halide - for C-alpha use - set type @atom:278 charge -0.450 # O - O~ | AA O: aldehyde & acyl halide - 135-139 - set type @atom:279 charge 0.000 # H - HC | AA H-alpha in aldehyde & formamide - set type @atom:280 charge 0.470 # C - C~ | AA C: ketone - for C-alpha use - set type @atom:281 charge -0.470 # O - O~ | AA O: ketone - 135-139 - set type @atom:282 charge 0.060 # H - HC | AA H on C-alpha in ketone & aldehyde & acyl halide - set type @atom:283 charge 0.040 # C - CT | AA C-alpha on C-terminal ALA - set type @atom:284 charge -0.020 # C - CT | AA C-alpha on C-terminal GLY - set type @atom:285 charge -0.090 # C - CT | AA C-alpha on C-terminal PRO - set type @atom:286 charge -0.40 # N - N3 | N (NH4+) JPC,90,2174 (1986) N3 sigma and eps changed 5/ - set type @atom:287 charge -0.30 # N - N3 | N (RNH3+) " - set type @atom:288 charge 0.00 # N - N3 | N (R4N+) " Ammonium Ions - set type @atom:289 charge 0.35 # H - H3 | H (NH4+) " see also 940-945, - set type @atom:290 charge 0.33 # H - H3 | H (RNH3+) " 1120-1130, 309-310 - set type @atom:291 charge 0.130 # C - CT | C in CH3NH3+ - set type @atom:292 charge 0.190 # C - CT | C in RCH2NH3+ & CA in N-term Gly - set type @atom:293 charge 0.250 # C - CT | C in R2CHNH3+ & CA in N-term Ala, etc. - set type @atom:294 charge 0.310 # C - CT | C in R3CNH3+ - set type @atom:295 charge 0.230 # C - CT | AA:C-alpha in N-term PRO - set type @atom:296 charge 0.170 # C - CT | AA:C-delta in N-term PRO - set type @atom:297 charge 0.110 # C - CT | CT in CH3NH2+R - set type @atom:298 charge 0.090 # C - CT | AA C-alpha in Gly zwitterion - set type @atom:299 charge 0.150 # C - CT | AA C-alpha in Ala zwitterion - set type @atom:300 charge -0.800 # N - N2 | N: guanidinium NH2 - set type @atom:301 charge 0.460 # H - H3 | H: guanidinium NH2 - set type @atom:302 charge 0.640 # C - CA | C: guanidinium C+ - set type @atom:303 charge -0.700 # N - N2 | N: guanidinium NHR - set type @atom:304 charge 0.440 # H - H3 | H: guanidinium NHR - set type @atom:305 charge 0.200 # C - CT | C: CH3, methylguanidinium - set type @atom:306 charge -0.110 # C - CT | C: CH3, ethylguanidinium - set type @atom:307 charge 0.190 # C - CT | C: CH2(D), ARG, ethylguanidinium - set type @atom:308 charge -0.050 # C - CT | C: CH2(G), ARG - set type @atom:309 charge -0.20 # N - N3 | N (R2NH2+) - set type @atom:310 charge 0.31 # H - H3 | H (R2NH2+) - set type @atom:311 charge -0.46 # N - NC | DAP N1 Diamino- - set type @atom:312 charge 0.36 # C - CA | DAP C2 pyridine - set type @atom:313 charge -0.85 # N - N2 | DAP N-amine - set type @atom:314 charge 0.37 # H - H~ | DAP H-amine - set type @atom:315 charge -0.15 # C - CA | DAP C3 - set type @atom:316 charge 0.10 # H - HA | DAP H3 - set type @atom:317 charge -0.04 # C - CA | DAP C4 - set type @atom:318 charge 0.10 # H - HA | DAP H4 - set type @atom:319 charge -0.60 # N - NA | Uracil N1 -use 938 for nucleoside - set type @atom:320 charge 0.50 # C - C~ | Uracil C2 - set type @atom:321 charge -0.51 # N - NA | Uracil N3 - set type @atom:322 charge 0.45 # C - C~ | Uracil C4 - set type @atom:323 charge -0.07 # C - CM | Uracil C5 - set type @atom:324 charge 0.08 # C - CM | Uracil C6 - set type @atom:325 charge 0.41 # H - H~ | Uracil H-N1 - set type @atom:326 charge -0.40 # O - O~ | Uracil O-C2 - set type @atom:327 charge 0.36 # H - H~ | Uracil H-N3 - set type @atom:328 charge -0.42 # O - O~ | Uracil O-C4 - set type @atom:329 charge 0.10 # H - HC | Uracil H-C5 - set type @atom:330 charge 0.10 # H - HC | Uracil H-C6 Thymine - set type @atom:331 charge -0.14 # C - CT | Thymine C-C5 - set type @atom:332 charge 0.08 # H - HC | Thymine H-CC5 - set type @atom:333 charge -0.56 # N - NA | Cytosine N1 -use 937 for nucleoside - set type @atom:334 charge 0.55 # C - C~ | Cytosine C2 - set type @atom:335 charge -0.54 # N - NC | Cytosine N3 - set type @atom:336 charge 0.46 # C - CA | Cytosine C4 Nucleotide base - set type @atom:337 charge -0.06 # C - CM | Cytosine C5 parameters: - set type @atom:338 charge 0.10 # C - CM | Cytosine C6 JACS,113,2810(1991) - set type @atom:339 charge 0.38 # H - H~ | Cytosine H-N1 - set type @atom:340 charge -0.48 # O - O~ | Cytosine O-C2 - set type @atom:341 charge -0.79 # N - N2 | Cytosine N-C4 - set type @atom:342 charge 0.385 # H - H~ | Cytosine H-NC4/N3 - set type @atom:343 charge 0.355 # H - H~ | Cytosine H-NC4/C5 - set type @atom:344 charge 0.10 # H - HC | Cytosine H-C5 - set type @atom:345 charge 0.10 # H - HA | Cytosine H-C6 - set type @atom:346 charge -0.53 # N - NC | Adenine N1 - set type @atom:347 charge 0.22 # C - CQ | Adenine C2 - set type @atom:348 charge -0.55 # N - NC | Adenine N3 - set type @atom:349 charge 0.38 # C - CB | Adenine C4 - set type @atom:350 charge 0.15 # C - CB | Adenine C5 - set type @atom:351 charge 0.44 # C - CA | Adenine C6 - set type @atom:352 charge -0.49 # N - NB | Adenine N7 Guanine - set type @atom:353 charge 0.20 # C - CR | Adenine C8 Guanine - set type @atom:354 charge -0.50 # N - NA | Adenine N9 Guanine -use 936 for - set type @atom:355 charge 0.20 # H - HA | Adenine H-C2 nucleoside - set type @atom:356 charge -0.81 # N - N2 | Adenine N-C6 - set type @atom:357 charge 0.385 # H - H~ | Adenine H-NC6/N1 - set type @atom:358 charge 0.355 # H - H~ | Adenine H-NC6/C5 - set type @atom:359 charge 0.20 # H - HA | Adenine H-C8 Guanine - set type @atom:360 charge 0.35 # H - H~ | Adenine H-N9 Guanine - set type @atom:361 charge -0.56 # N - NA | Guanine N1 - set type @atom:362 charge 0.46 # C - CA | Guanine C2 - set type @atom:363 charge -0.51 # N - NC | Guanine N3 - set type @atom:364 charge 0.34 # C - CB | Guanine C4 - set type @atom:365 charge 0.12 # C - CB | Guanine C5 - set type @atom:366 charge 0.52 # C - C~ | Guanine C6 - set type @atom:367 charge 0.38 # H - H~ | Guanine H-N1 - set type @atom:368 charge -0.80 # N - N2 | Guanine N-C2 - set type @atom:369 charge 0.40 # H - H~ | Guanine H-NC2 - set type @atom:370 charge -0.51 # O - O~ | Guanine O-C6 - set type @atom:371 charge -0.01 # C - CT | 9-Me A or G C-N9 - set type @atom:372 charge 0.12 # H - HC | 9-Me A or G H-CN9 - set type @atom:373 charge -0.01 # C - CT | 1-Me U or T C-N1 - set type @atom:374 charge 0.14 # H - HC | 1-Me U or T H-CN1 - set type @atom:375 charge -0.01 # C - CT | 1-Me Cytosine C-N1 - set type @atom:376 charge 0.13 # H - HC | 1-Me Cytosine H-CN1 - set type @atom:377 charge -0.64 # N - NA | CytH+ N1 Use AT = N* for nucleoside. - set type @atom:378 charge 0.65 # C - C~ | CytH+ C2 - set type @atom:379 charge -0.74 # N - NA | CytH+ N3 Protonated cytosine. - set type @atom:380 charge 0.66 # C - CA | CytH+ C4 - set type @atom:381 charge -0.06 # C - CM | CytH+ C5 - set type @atom:382 charge 0.10 # C - CM | CytH+ C6 - set type @atom:383 charge 0.49 # H - H~ | CytH+ H-N1 - set type @atom:384 charge -0.30 # O - O~ | CytH+ O-C2 - set type @atom:385 charge 0.48 # H - H~ | CytH+ H-N3 - set type @atom:386 charge -0.81 # N - N2 | CytH+ N-C4 - set type @atom:387 charge 0.46 # H - H~ | CytH+ H-NC4/N3 - set type @atom:388 charge 0.43 # H - H~ | CytH+ H-NC4/C5 - set type @atom:389 charge 0.14 # H - HA | CytH+ H-C5 - set type @atom:390 charge 0.14 # H - HA | CytH+ H-C6 - set type @atom:391 charge 0.01 # C - CT | 1-Me CytH+ C-N1 - set type @atom:392 charge 0.16 # H - HC | 1-Me CytH+ H-CN1 - set type @atom:393 charge 0.780 # P - P~ | P dimethylphosphate anion - set type @atom:394 charge -0.660 # O - O2 | O(=) " OPLS UA - set type @atom:395 charge -0.430 # O - OS | O " see 440 - set type @atom:396 charge 0.020 # C - CT | C in CH3 " for AA - set type @atom:397 charge 0.18 # C - CM | F3C-C5 thymine; trifluorothymine - set type @atom:398 charge -0.060 # Cl - Cl | chloroalkene Cl (Cl2-C=) - tentative - set type @atom:399 charge 0.120 # C - CM | chloroalkene C (Cl2-C=) - tentaive - # - set type @atom:400 charge -1.0 # F - F~ | F- - set type @atom:401 charge -1.0 # Cl - Cl | Cl- - set type @atom:402 charge -1.0 # Br - Br | Br- - set type @atom:403 charge -1.0 # I - I~ | I- 400-410 new OPLS: - set type @atom:405 charge 1.0 # N - N3 | NH4+ K Jensen - set type @atom:406 charge 1.0 # Li - Li | Li+ JCTC 2, 1499 (2006) - set type @atom:407 charge 1.0 # Na - Na | Na+ - set type @atom:408 charge 1.0 # K - K~ | K+ - set type @atom:409 charge 1.0 # Rb - Rb | Rb+ - set type @atom:410 charge 1.0 # Cs - Cs | Cs+ - # Old ion parameters: - # 400 09 F -1.0 2.73295 0.72000 F- JACS 106, 903 (1984) - # 401 17 Cl -1.0 4.41724 0.11779 Cl- JACS 106, 903 (1984) - # 402 35 Br -1.0 4.62376 0.09000 Br- JACS 107, 7793(1985) - # 403 53 I -1.0 5.40000 0.07000 I- JACS 120, 5104(1998) - # 404 03 Li 1.0 1.25992 6.25000 Li+ JACS 106, 903 (1984) - # 405 11 Na 1.0 1.89744 1.60714 Na+ JACS 106, 903 (1984) - # 406 03 Li 1.00 2.126452 0.018279 Li+ - # 407 11 Na 1.00 3.330445 0.002772 Na+ Aqvist's cation - # 408 19 K 1.00 4.934628 0.000328 K+ parameters: - # 409 37 Rb 1.00 5.621773 0.000171 Rb+ JPC,94, 8021 (90) - # 410 55 Cs 1.00 6.715999 0.000081 Cs+ - set type @atom:411 charge 2.00 # Mg - Mg | Mg++ - set type @atom:412 charge 2.00 # Ca - Ca | Ca++ - set type @atom:413 charge 2.00 # Sr - Sr | Sr++ - set type @atom:414 charge 2.00 # Ba - Ba | Ba++ - # - set type @atom:415 charge -0.40 # C - C3 | C in CH3S- thiolate - set type @atom:416 charge 0.10 # H - HC | H in CH3S- - set type @atom:417 charge -0.90 # S - SH | S in CH3S- - set type @atom:418 charge -0.20 # C - C3 | C in CH3O- alkoxide - set type @atom:419 charge 0.06 # H - HC | H in CH3O- - set type @atom:420 charge -0.98 # O - OH | O in CH3O- - set type @atom:421 charge -1.07 # C - CT | C1 in CH2CN- RCN- - set type @atom:422 charge 0.19 # H - HC | H in CH2CN- - set type @atom:423 charge 0.51 # C - CZ | C2 in CH2CN- JACS 111, - set type @atom:424 charge -0.82 # N - NZ | N in CH2CN- 4190 (89) - set type @atom:425 charge -0.30 # C - C3 | C in CH3NH- - set type @atom:426 charge 0.07 # H - HC | HC in CH3NH- RNH- - set type @atom:427 charge -1.31 # N - NC | N in CH3NH- - set type @atom:428 charge 0.40 # H - H~ | HN in CH3NH- - set type @atom:429 charge -0.40 # C - C3 | C2 in CH3CH2- RCH2- - set type @atom:430 charge 0.08 # H - HC | H in CH3CH2- - set type @atom:431 charge 0.00 # C - CT | C1 in CH3CH2- - set type @atom:432 charge 0.07 # H - HC | H1 in CH3CH2- - set type @atom:433 charge -0.98 # He - LP | LP in CH3CH2- - set type @atom:434 charge -1.300 # O - OH | O in OH- Hyroxide O-H = 0.953 A - set type @atom:435 charge 0.300 # H - HO | H in OH- JACS 108, 2517 (86) - set type @atom:436 charge 2.500 # U - U~ | U in UO2+ J Mol Struct 366, 55 (96) - set type @atom:437 charge -0.250 # O - OU | O in UO2+ r(U-O) = 1.80 A - set type @atom:438 charge 0.27 # C - CT | C in dimetyl phosphate - set type @atom:439 charge -0.865 # O - OS | O-(POn)2 in GTP (JT-R 4/4/05) - set type @atom:440 charge 1.62 # P - P~ | P in Me2PO4- - set type @atom:441 charge -0.92 # O - O2 | O= in " - set type @atom:442 charge -0.60 # O - OS | O in " dimethyl - set type @atom:443 charge 0.30 # C - CT | C in " phosphate - set type @atom:444 charge -0.03 # H - HC | H in " 6-31+G* CHELPG - set type @atom:445 charge 1.92 # P - P~ | P in MeOPO3-- - set type @atom:446 charge -1.12 # O - O2 | O= in " - set type @atom:447 charge -0.70 # O - OS | O in " methyl phosphate - set type @atom:448 charge 0.44 # C - CT | C in " 6-31+G* CHELPG - set type @atom:449 charge -0.10 # H - HC | H in " - set type @atom:450 charge 1.62 # P - P~ | P in MePO3Me- - set type @atom:451 charge -0.97 # O - O2 | O= in " - set type @atom:452 charge -0.63 # O - OS | O in " methyl - set type @atom:453 charge 0.28 # C - CT | C(O) " methylphosphonate - set type @atom:454 charge -0.02 # H - HC | H(CO) " 6-31+G* CHELPG - set type @atom:455 charge -0.51 # C - CT | C(P) " - set type @atom:456 charge 0.08 # H - HC | H(CP) " - set type @atom:457 charge -0.14 # C - CA | Cipso benzyl methylphosphonate - set type @atom:458 charge 0.32 # C - CT | C(O) " " - set type @atom:459 charge 0.02 # H - HC | H(CO) " " - set type @atom:460 charge -0.04 # C - CA | Cipso methyl benzylphosphonate - set type @atom:461 charge -0.47 # C - CT | C(P) " " - set type @atom:462 charge 0.12 # H - HC | H(CP) " " - set type @atom:463 charge 0.14 # C - CA | Cipso C6H5OPO3(2-) use with 445-7 - set type @atom:464 charge 0.24 # C - CT | C6(R2) of barbiturate - set type @atom:465 charge 0.490 # C - C~ | AA C: esters - for R on C=O, use - set type @atom:466 charge -0.410 # O - O~ | AA =O: esters ketone params (see 280-282) - set type @atom:467 charge -0.330 # O - OS | AA -OR: ester - - set type @atom:468 charge 0.160 # C - CT | methoxy C in esters - see also 490-492 OPLS/2020 - set type @atom:469 charge 0.030 # H - HC | alkoxy H's in esters - set type @atom:470 charge 0.635 # C - C~ | Co in benzoic acid - set type @atom:471 charge 0.605 # C - C~ | Co in methyl benzoate, aryl ester - set type @atom:472 charge 0.135 # C - CA | Cipso phenyl ester - set type @atom:473 charge -0.215 # O - OS | AA -OR phenyl ester - set type @atom:474 charge 1.48 # S - SY | S in sulfonamide - set type @atom:475 charge -0.68 # O - OY | O in sulfonamide - set type @atom:476 charge -0.54 # C - CT | CH3 attached to S of sulfonamide - set type @atom:477 charge 0.18 # H - HC | H of Me attached to S of sulfonamide - set type @atom:478 charge -1.00 # N - N~ | N: primary amide of sulfonamide - set type @atom:479 charge 0.44 # H - H~ | H on N: primary sulfonamide - set type @atom:480 charge -0.80 # N - N~ | N secondary amide of sulfonamide - set type @atom:481 charge 0.41 # H - H~ | H on N: secondary sulfonamide - set type @atom:482 charge 0.18 # C - CT | alpha CH3-N of sulfonamide - set type @atom:483 charge 0.03 # H - HC | H of alpha CH3-N of sulfonamide - set type @atom:484 charge 0.39 # C - CT | alpha CH2-N of sulfonamide - set type @atom:485 charge -0.06 # H - HC | H of alpha CH2-N of sulfonamide - set type @atom:486 charge -0.18 # C - CT | beta CH3 of N-ethyl sulfonamide - set type @atom:487 charge 0.06 # H - HC | H of beta CH3 of N-ethyl sulfonamide - set type @atom:488 charge 0.00 # C - CA | benzene C attached to S of sulfonamide - set type @atom:489 charge 0.03 # C - CA | benzene C attached to S of alkyl aryl sulfoxide - set type @atom:490 charge 0.19 # C - CT | C(H2OS) ethyl ester - set type @atom:491 charge 0.22 # C - CT | C(HOS) i-pr ester - set type @atom:492 charge 0.25 # C - CT | C(OS) t-bu ester - set type @atom:493 charge 1.374 # S - SY | S in sulfone - set type @atom:494 charge -0.687 # O - OY | O in sulfone - set type @atom:495 charge 0.245 # S - SZ | alkyl aryl sulfoxide - all atom - set type @atom:496 charge 0.130 # S - SZ | sulfoxide - all atom - set type @atom:497 charge -0.420 # O - OY | sulfoxide - all atom - set type @atom:498 charge -0.035 # C - CT | CH3 all-atom C: sulfoxide - set type @atom:499 charge 0.025 # C - CT | CH2 all-atom C: sulfoxide - set type @atom:500 charge 0.075 # C - CS | CG in TRP - set type @atom:501 charge -0.055 # C - CB | CD C in TRP - set type @atom:502 charge 0.130 # C - CN | CE C in TRP - set type @atom:503 charge -0.570 # N - NA | NE in TRP - set type @atom:504 charge 0.420 # H - H~ | H on NE in TRP - set type @atom:505 charge -0.005 # C - CT | CB in HIS - set type @atom:506 charge 0.295 # C - CR | CE1 in HID, HIE - set type @atom:507 charge -0.015 # C - CV | CD2 in HID, CG in HIE - set type @atom:508 charge 0.015 # C - CW | CG in HID, CD2 in HIE - set type @atom:509 charge 0.385 # C - CR | CE1 in HIP - set type @atom:510 charge 0.215 # C - CX | CG, CD2 in HIP - set type @atom:511 charge -0.490 # N - NB | NE in HID, ND in HIE - set type @atom:512 charge -0.540 # N - NA | N in HIP - set type @atom:513 charge 0.460 # H - H~ | H on N in HIP - set type @atom:514 charge -0.115 # C - CW | CD1 in TRP - set type @atom:515 charge 0.055 # C - CT | all-atom C: CH, isopropyl benzene - set type @atom:516 charge 0.115 # C - CT | all-atom C: C, t-butyl benzene - set type @atom:517 charge -0.030 # C - CM | vinyl ether HCOR - set type @atom:518 charge 0.085 # C - CM | vinyl ether RCOR - set type @atom:519 charge 0.000 # C - C! | biphenyl C1 - set type @atom:520 charge -0.678 # N - NC | N in pyridine 6-31G* - set type @atom:521 charge 0.473 # C - CA | C1 in pyridine CHELPG - set type @atom:522 charge -0.447 # C - CA | C2 in pyridine charges - set type @atom:523 charge 0.227 # C - CA | C3 in pyridine for - set type @atom:524 charge 0.012 # H - HA | H1 in pyridine 520-656 - set type @atom:525 charge 0.155 # H - HA | H2 in pyridine - set type @atom:526 charge 0.065 # H - HA | H3 in pyridine - set type @atom:527 charge -0.468 # N - NC | N in pyrazine - set type @atom:528 charge 0.192 # C - CA | C in pyrazine - set type @atom:529 charge 0.042 # H - HA | H in pyrazine - set type @atom:530 charge -0.839 # N - NC | N in pyrimidine - set type @atom:531 charge 0.874 # C - CQ | C2 in pyrimidine - set type @atom:532 charge 0.653 # C - CA | C4 in pyrimidine - set type @atom:533 charge -0.689 # C - CA | C5 in pyrimidine - set type @atom:534 charge -0.032 # H - HA | H2 in pyrimidine - set type @atom:535 charge 0.011 # H - HA | H4 in pyrimidine - set type @atom:536 charge 0.197 # H - HA | H5 in pyrimidine - set type @atom:537 charge -0.331 # N - NC | N in pyridazine - set type @atom:538 charge 0.378 # C - CA | C3 in pyridazine - set type @atom:539 charge -0.160 # C - CA | C4 in pyridazine - set type @atom:540 charge -0.009 # H - HA | H3 in pyridazine - set type @atom:541 charge 0.122 # H - HA | H4 in pyridazine - set type @atom:542 charge -0.239 # N - NA | N in pyrrole - set type @atom:543 charge -0.163 # C - CW | C2 in pyrrole - set type @atom:544 charge -0.149 # C - CS | C3 in pyrrole - set type @atom:545 charge 0.317 # H - H~ | H1 in pyrrole - set type @atom:546 charge 0.155 # H - HA | H2 in pyrrole - set type @atom:547 charge 0.118 # H - HA | H3 in pyrrole - set type @atom:548 charge -0.059 # N - NA | N1 in pyrazole - set type @atom:549 charge -0.491 # N - NB | N2 in pyrazole - set type @atom:550 charge 0.246 # C - CU | C3 in pyrazole - set type @atom:551 charge -0.320 # C - CS | C4 in pyrazole - set type @atom:552 charge -0.034 # C - CW | C5 in pyrazole - set type @atom:553 charge 0.301 # H - H~ | H1 in pyrazole - set type @atom:554 charge 0.072 # H - HA | H3 in pyrazole - set type @atom:555 charge 0.150 # H - HA | H4 in pyrazole - set type @atom:556 charge 0.135 # H - HA | H5 in pyrazole - set type @atom:557 charge -0.257 # N - NA | N1 in imidazole - set type @atom:558 charge 0.275 # C - CR | C2 in imidazole - set type @atom:559 charge -0.563 # N - NB | N3 in imidazole - set type @atom:560 charge 0.185 # C - CV | C4 in imidazole - set type @atom:561 charge -0.286 # C - CW | C5 in imidazole - set type @atom:562 charge 0.306 # H - H~ | H1 in imidazole - set type @atom:563 charge 0.078 # H - HA | H2 in imidazole - set type @atom:564 charge 0.075 # H - HA | H4 in imidazole - set type @atom:565 charge 0.187 # H - HA | H5 in imidazole - set type @atom:566 charge -0.190 # O - OA | O in furan - set type @atom:567 charge -0.019 # C - CW | C2 in furan - set type @atom:568 charge -0.154 # C - CS | C3 in furan - set type @atom:569 charge 0.142 # H - HA | H2 in furan - set type @atom:570 charge 0.126 # H - HA | H3 in furan - set type @atom:571 charge -0.257 # O - OS | O in oxazole - set type @atom:572 charge 0.511 # C - CR | C2 in oxazole - set type @atom:573 charge -0.590 # N - NB | N in oxazole - set type @atom:574 charge 0.169 # C - CV | C4 in oxazole - set type @atom:575 charge -0.148 # C - CW | C5 in oxazole - set type @atom:576 charge 0.043 # H - HA | H2 in oxazole - set type @atom:577 charge 0.091 # H - HA | H4 in oxazole - set type @atom:578 charge 0.181 # H - HA | H5 in oxazole - set type @atom:579 charge -0.122 # O - OS | O in isoxazole - set type @atom:580 charge -0.413 # N - NB | N in isoxazole - set type @atom:581 charge 0.405 # C - CU | C3 in isoxazole - set type @atom:582 charge -0.455 # C - CS | C4 in isoxazole - set type @atom:583 charge 0.250 # C - CW | C5 in isoxazole - set type @atom:584 charge 0.053 # H - HA | H3 in isoxazole - set type @atom:585 charge 0.184 # H - HA | H4 in isoxazole - set type @atom:586 charge 0.098 # H - HA | H5 in isoxazole - set type @atom:587 charge -0.500 # N - NA | N1 in indole - set type @atom:588 charge 0.001 # C - CW | C2 in indole - set type @atom:589 charge -0.390 # C - CS | C3 in indole - set type @atom:590 charge -0.270 # C - CA | C4 in indole - set type @atom:591 charge -0.127 # C - CA | C5 in indole - set type @atom:592 charge -0.108 # C - CA | C6 in indole - set type @atom:593 charge -0.258 # C - CA | C7 in indole - set type @atom:594 charge 0.220 # C - CW | C8 in indole - set type @atom:595 charge 0.225 # C - CS | C9 in indole - set type @atom:596 charge 0.376 # H - H~ | H1 in indole - set type @atom:597 charge 0.147 # H - HA | H2 in indole - set type @atom:598 charge 0.172 # H - HA | H3 in indole - set type @atom:599 charge 0.155 # H - HA | H4 in indole - set type @atom:600 charge 0.107 # H - HA | H5 in indole - set type @atom:601 charge 0.110 # H - HA | H6 in indole - set type @atom:602 charge 0.140 # H - HA | H7 in indole - set type @atom:603 charge -0.694 # N - NC | N1 in quinoline - set type @atom:604 charge 0.425 # C - CA | C2 in quinoline - set type @atom:605 charge -0.359 # C - CA | C3 in quinoline - set type @atom:606 charge -0.008 # C - CA | C4 in quinoline - set type @atom:607 charge -0.197 # C - CA | C5 in quinoline - set type @atom:608 charge -0.112 # C - CA | C6 in quinoline - set type @atom:609 charge -0.070 # C - CA | C7 in quinoline - set type @atom:610 charge -0.307 # C - CA | C8 in quinoline - set type @atom:611 charge 0.563 # C - CA | C9 in quinoline - set type @atom:612 charge -0.051 # C - CA | C10 in quinoline - set type @atom:613 charge 0.028 # H - HA | H2 in quinoline - set type @atom:614 charge 0.146 # H - HA | H3 in quinoline - set type @atom:615 charge 0.119 # H - HA | H4 in quinoline - set type @atom:616 charge 0.133 # H - HA | H5 in quinoline - set type @atom:617 charge 0.113 # H - HA | H6 in quinoline - set type @atom:618 charge 0.114 # H - HA | H7 in quinoline - set type @atom:619 charge 0.157 # H - HA | H8 in quinoline - set type @atom:620 charge -0.760 # N - NC | N1 in purine (9H) - set type @atom:621 charge 0.679 # C - CQ | C2 in purine - set type @atom:622 charge -0.788 # N - NC | N3 in purine - set type @atom:623 charge 0.736 # C - CB | C4 in purine - set type @atom:624 charge 0.038 # C - CB | C5 in purine - set type @atom:625 charge 0.343 # C - CA | C6 in purine - set type @atom:626 charge -0.642 # N - NB | N7 in purine - set type @atom:627 charge 0.452 # C - CR | C8 in purine - set type @atom:628 charge -0.682 # N - NA | N9 in purine - set type @atom:629 charge 0.024 # H - HA | H2 in purine - set type @atom:630 charge 0.101 # H - HA | H6 in purine - set type @atom:631 charge 0.086 # H - HA | H8 in purine - set type @atom:632 charge 0.413 # H - H~ | H9 in purine - set type @atom:633 charge -0.030 # S - SA | S in thiazole OPLS-AA/L - set type @atom:634 charge 0.242 # C - CR | C2 in thiazole - set type @atom:635 charge -0.515 # N - NB | N in thiazole - set type @atom:636 charge 0.228 # C - CV | C4 in thiazole - set type @atom:637 charge -0.299 # C - CW | C5 in thiazole - set type @atom:638 charge 0.101 # H - HA | H2 in thiazole - set type @atom:639 charge 0.068 # H - HA | H4 in thiazole - set type @atom:640 charge 0.205 # H - HA | H5 in thiazole - set type @atom:641 charge -0.951 # N - NC | N in 1,3,5-triazine - set type @atom:642 charge 0.965 # C - CQ | C in 1,3,5-triazine - set type @atom:643 charge -0.014 # H - HA | H in 1,3,5-triazine - set type @atom:644 charge 0.130 # C - CA | C5 in serotonin - set type @atom:645 charge 0.052 # C - CT | C on C3 in serotonin - set type @atom:646 charge -0.599 # N - NC | N in 1,10-phenanthroline - set type @atom:647 charge 0.392 # C - CA | C2 in 1,10-phenanthroline - set type @atom:648 charge -0.348 # C - CA | C3 in 1,10-phenanthroline - set type @atom:649 charge 0.020 # C - CA | C4 in 1,10-phenanthroline - set type @atom:650 charge -0.042 # C - CA | C12 in 1,10-phenanthroline - set type @atom:651 charge 0.347 # C - CA | C11 in 1,10-phenanthroline - set type @atom:652 charge -0.196 # C - CA | C5 in 1,10-phenanthroline - set type @atom:653 charge 0.032 # H - HA | H2 in 1,10-phenanthroline - set type @atom:654 charge 0.146 # H - HA | H3 in 1,10-phenanthroline - set type @atom:655 charge 0.108 # H - HA | H4 in 1,10-phenanthroline - set type @atom:656 charge 0.140 # H - HA | H5 in 1,10-phenanthroline - set type @atom:657 charge 0.122 # N - NA | N1 in 1-methylimidazole - set type @atom:658 charge 0.166 # C - CR | C2 in 1-methylimidazole - set type @atom:659 charge -0.580 # N - NB | N3 in 1-methylimidazole - set type @atom:660 charge 0.173 # C - CV | C4 in 1-methylimidazole - set type @atom:661 charge -0.395 # C - CW | C5 in 1-methylimidazole - set type @atom:662 charge -0.199 # C - CT | C1 in 1-methylimidazole - set type @atom:663 charge 0.118 # H - HA | H2 in 1-methylimidazole - set type @atom:664 charge 0.093 # H - HA | H4 in 1-methylimidazole - set type @atom:665 charge 0.208 # H - HA | H5 in 1-methylimidazole - set type @atom:666 charge 0.098 # H - HC | HC1 in 1-methylimidazole - set type @atom:667 charge -0.139 # C - CT | C1 in 1-ethylimidazole - set type @atom:668 charge -0.079 # C - CT | C1 in 1-isopropylimidazole - set type @atom:669 charge 0.099 # C - CT | C1 in 1-MeO-Me-imidazole - set type @atom:670 charge -0.168 # C - CT | CH3, 2-methyl pyridine - set type @atom:671 charge -0.108 # C - CT | CH2, 2-ethyl pyridine - set type @atom:672 charge -0.189 # C - CT | CH3, 3-methyl pyridazine - set type @atom:673 charge -0.129 # C - CT | CH2, 3-ethyl pyridazine - set type @atom:674 charge -0.169 # C - CT | CH3, 4-methyl pyrimidine - set type @atom:675 charge -0.109 # C - CT | CH2, 4-ethyl pyrimidine - set type @atom:676 charge -0.138 # C - CT | CH3, 2-methyl pyrazine - set type @atom:677 charge -0.078 # C - CT | CH2, 2-ethyl pyrazine - set type @atom:678 charge -0.025 # C - CT | CH3, 2-methyl pyrrole - set type @atom:679 charge 0.035 # C - CT | CH2, 2-ethyl pyrrole - set type @atom:680 charge -0.038 # C - CT | CH3, 2-methyl furan - set type @atom:681 charge 0.022 # C - CT | CH2, 2-ethyl furan - set type @atom:682 charge -0.334 # S - SH | S in 6-mercaptopurine OPLS-AA/L - set type @atom:683 charge 0.255 # H - HS | H(S) in 6-mercaptopurine - set type @atom:684 charge 0.523 # C - CA | C6 in 6-mercaptopurine - set type @atom:685 charge 0.500 # C - C^ | C: C=O beta-lactam - set type @atom:686 charge -0.140 # N - N^ | N: beta-lactam; O is 236 - set type @atom:687 charge 0.2275 # C - CY | CH(N): penicillin - set type @atom:688 charge 0.140 # C - CY | CH(CO): penicillin - set type @atom:689 charge -0.008 # C - CT | CH3, 3-methyl indole - set type @atom:690 charge 0.588 # C - C! | 2-phenyl pyridine C2 - set type @atom:691 charge -0.103 # C - C! | 2-phenyl pyridine C2' - set type @atom:692 charge -0.332 # C - C! | 3-phenyl pyridine C3 - set type @atom:693 charge 0.040 # C - C! | 3-phenyl pyridine C3' - set type @atom:694 charge 0.342 # C - C! | 4-phenyl pyridine C4 - set type @atom:695 charge -0.050 # C - C! | 4-phenyl pyridine C4' - set type @atom:696 charge -0.205 # S - S~ | S in diphenylthioether OPLS-AA/L - set type @atom:697 charge 3.000 # Ac - Ac | Ac+3 Actinide params - - set type @atom:698 charge 4.000 # Th - Th | Th+4 - set type @atom:699 charge 3.000 # Am - Am | Am+3 F. van Veggel - set type @atom:700 charge 0.619 # C - C+ | C+ in t-butyl+ B3LYP/6-31G* - set type @atom:701 charge -0.395 # C - CT | C in t-butyl+ charges - set type @atom:702 charge 0.174 # H - HC | H in t-butyl+ - set type @atom:703 charge 3.000 # La - La | La+3 - set type @atom:704 charge 3.000 # Nd - Nd | Nd+3 Lanthanide params - - set type @atom:705 charge 3.000 # Eu - Eu | Eu+3 F. van Veggel, Chem Eur J - set type @atom:706 charge 3.000 # Gd - Gd | Gd+3 5, 90 (1999). - set type @atom:707 charge 3.000 # Yb - Yb | Yb+3 see also JPC-A 104, 7659 (2000) - set type @atom:708 charge -0.344 # C - CM | C in Cl..CH3..Cl- TS - set type @atom:709 charge -0.628 # Cl - Cl | Cl charges: JACS 117,2024 (95) - set type @atom:710 charge 0.200 # H - HC | H in Cl..CH3..Cl- TS - set type @atom:711 charge -0.12 # C - CY | CH2 C: cyclopropane OPLS-2020 - set type @atom:712 charge -0.06 # C - CY | CHR C: cyclopropane OPLS-2020 - set type @atom:713 charge 0.00 # C - CY | CR2 C: cyclopropane OPLS-2020 - set type @atom:714 charge -0.12 # C - CY | CH2 C: cyclobutane OPLS-2020 - set type @atom:715 charge -0.06 # C - CY | CHR C: cyclobutane OPLS-2020 - set type @atom:716 charge 0.00 # C - CY | CR2 C: cyclobutane OPLS-2020 - set type @atom:718 charge 0.280 # C - CA | C(F) fluorobenzene - set type @atom:719 charge -0.280 # F - F~ | F fluorobenzene - set type @atom:720 charge 0.130 # C - CA | C(F) hexafluorobenzene - set type @atom:721 charge -0.130 # F - F~ | F hexafluorobenzene - set type @atom:722 charge -0.220 # Br - Br | Br alkyl bromide (UA) - set type @atom:723 charge 0.220 # C - C2 | CH2 alkyl bromide (UA) - set type @atom:724 charge 0.150 # C - CA | C(CF3) trifluoromethylbenzene - set type @atom:725 charge 0.450 # C - CT | CF3 " - set type @atom:726 charge -0.200 # F - F~ | F " - set type @atom:727 charge 0.200 # C - CA | C(F) difluorobenzenes - set type @atom:728 charge -0.200 # F - F~ | F difluorobenzenes - set type @atom:729 charge 0.150 # C - CA | C(Br) bromobenzene JCTC 2012, 8, 3895 - set type @atom:730 charge -0.150 # Br - Br | Br bromobenzene - set type @atom:731 charge 0.100 # C - CA | C(I) iodobenzene sigma CA changed to 0.068 - set type @atom:732 charge -0.100 # I - I~ | I iodobenzene in OPLS/2020 - set type @atom:733 charge 0.055 # C - CY | all-atom C: CH, cyclopropyl/butyl benzene - set type @atom:734 charge -0.220 # S - SH | all-atom S: thiophenol (HS is #204) OPLS-AA/L - set type @atom:735 charge 0.065 # C - CA | C(S) thiophenol - set type @atom:736 charge 0.013 # C - CA | CG of Benzamidine - set type @atom:737 charge -0.106 # C - CA | CD of Benzamidine - set type @atom:738 charge -0.090 # C - CA | CE of Benzamidine - set type @atom:739 charge -0.119 # C - CA | CZ of Benzamidine - set type @atom:740 charge 0.141 # H - HA | HD of Benzamidine - set type @atom:741 charge 0.129 # H - HA | HE of Benzamidine - set type @atom:742 charge 0.827 # C - CA | C+ of Benzamidine - set type @atom:743 charge -0.885 # N - N2 | N-H2 of Benzamidine - set type @atom:744 charge 0.426 # H - H~ | H1-N of Benzamidine - set type @atom:745 charge 0.465 # H - H~ | H2-N of Benzamidine - set type @atom:746 charge 0.119 # H - HA | H-CG of Benzamidine - set type @atom:747 charge -0.02 # C - CT | CH3 in neutral MeGDN - set type @atom:748 charge 0.04 # C - CT | CD of neutral ARG - set type @atom:749 charge -0.620 # N - NY | NE " - set type @atom:750 charge -0.785 # N - NC | N1 " " " (HN=CZ) - set type @atom:751 charge -0.785 # N - NY | N2 " " " (H2N-CZ) - set type @atom:752 charge 0.550 # C - CA | CZ " " " - set type @atom:753 charge -0.560 # N - NZ | N IN RCN all-atom nitriles - set type @atom:754 charge 0.460 # C - CZ | C IN RCN " - set type @atom:755 charge -0.080 # C - CT | C of CH3 in CH3CN - set type @atom:756 charge -0.020 # C - CT | C of CH2 in RCH2CN - set type @atom:757 charge 0.040 # C - CT | C of CH in R2CHCN - set type @atom:758 charge 0.100 # C - CT | C of C in R3CCN - set type @atom:759 charge 0.06 # H - HC | HC-CT-CN alpha-H in nitriles - set type @atom:760 charge 0.54 # N - NO | N in nitro R-NO2 - set type @atom:761 charge -0.37 # O - ON | O in nitro R-NO2 - set type @atom:762 charge 0.02 # C - CT | CT-NO2 nitromethane - set type @atom:763 charge 0.06 # H - HC | HC-CT-NO2 alpha-H in nitroalkanes - set type @atom:764 charge 0.08 # C - CT | CT-NO2 nitroethane - set type @atom:765 charge 0.14 # C - CT | CT-NO2 2-nitropropane - set type @atom:766 charge 0.20 # C - CT | CT-NO2 2-methyl-2-nitropropane - set type @atom:767 charge 0.65 # N - NO | N in nitro Ar-NO2 - set type @atom:768 charge 0.09 # C - CA | C(NO2) nitrobenzene - set type @atom:769 charge 0.035 # C - CT | C of CH2 in PhCH2CN - set type @atom:770 charge -0.900 # N - NC | N in neutral benzamidine - set type @atom:771 charge -0.500 # O - O~ | propylene carbonate O - set type @atom:772 charge 0.860 # C - C~ | " C=O Lucienne's - set type @atom:773 charge -0.450 # O - OS | " OS parameters - set type @atom:774 charge 0.210 # C - CT | " C in CH2 - set type @atom:775 charge 0.160 # C - CT | " C in CH - set type @atom:776 charge -0.100 # C - CT | " C in CH3 see also 789 - set type @atom:777 charge 0.030 # H - HC | " H in CH2 - set type @atom:778 charge 0.030 # H - HC | " H in CH - set type @atom:779 charge 0.060 # H - HC | " H in CH3 - set type @atom:780 charge -0.780 # O - OS | O-(POn)2 in GTP (JT-R 10/18/05) - set type @atom:781 charge 0.9684 # P - P+ | phosphonium R4P+ - set type @atom:782 charge -0.5081 # C - CT | CH3PR3+ 6-31G* CHELPG - set type @atom:783 charge -0.0080 # C - CT | RCH2PR3+ - set type @atom:784 charge 0.1720 # H - HC | H in CH3PR3+ - set type @atom:785 charge 1.3400 # P - P~ | P in PF6- - set type @atom:786 charge -0.3900 # F - F~ | F in PF6- - set type @atom:787 charge 0.794 # N - N~ | N in NO3- F. van Veggel - set type @atom:788 charge -0.598 # O - O~ | O in NO3- r(NO) = - set type @atom:789 charge 0.180 # C - CT | methoxy C in carbonate - set type @atom:790 charge 0.150 # C - CA | C(CF3) trifluoromethylbenzene test - set type @atom:791 charge 0.450 # C - CF | CF3 " test - set type @atom:792 charge -0.200 # F - F~ | F " test - set type @atom:793 charge 0.380 # C - CA | C-ipso phenylguanidinium ion - set type @atom:794 charge 0.030 # H - HC | H(COR): alpha H ether 2020 for CH3-O-R - set type @atom:798 charge 0.00 # C - CT | CH4 all-atom C: q = 0 - set type @atom:799 charge 0.00 # H - HC | H all-atom H: q = 0 - set type @atom:900 charge -0.900 # N - NT | N primary amines - set type @atom:901 charge -0.780 # N - NT | N secondary amines - set type @atom:902 charge -0.630 # N - NT | N tertiary amines - set type @atom:903 charge 0.000 # C - CT | CH3(N) primary aliphatic amines, H(C) type 911 - set type @atom:904 charge 0.020 # C - CT | CH3(N) secondary aliphatic amines, H(C) type 911 - set type @atom:905 charge 0.030 # C - CT | CH3(N) tertiary aliphatic amines, H(C) type 911 - set type @atom:906 charge 0.060 # C - CT | CH2(N) primary aliphatic amines, H(C) type 911 - set type @atom:907 charge 0.080 # C - CT | CH2(N) secondary aliphatic amines, H(C) type 911 - set type @atom:908 charge 0.090 # C - CT | CH2(N) tertiary aliphatic amines, H(C) type 911 - set type @atom:909 charge 0.360 # H - H~ | H(N) primary amines - set type @atom:910 charge 0.380 # H - H~ | H(N) secondary amines - set type @atom:911 charge 0.06 # H - HC | H(C) for Carbons directly bonded to N in amines, diamine - set type @atom:912 charge 0.120 # C - CT | CH primary isopropyl amine - set type @atom:913 charge 0.180 # C - CT | C primary t-butyl amine - set type @atom:914 charge 0.140 # C - CT | CH secondary isopropyl amine - set type @atom:915 charge 0.150 # C - CT | CH tertiary isopropyl amine - set type @atom:916 charge 0.180 # C - CA | C(NH2) aniline - set type @atom:917 charge 0.200 # C - CA | C(NHR) N-methylaniline - set type @atom:918 charge 0.210 # C - CA | C(NR2) N,N-dimethylaniline - set type @atom:919 charge 0.115 # C - CT | C in CH2NH2 - benzyl amines; C(CH2NH2) is #221 - set type @atom:920 charge 0.175 # C - CT | C in CHRNH2 - benzyl amines - set type @atom:921 charge 0.235 # C - CT | C in CR2NH2 - benzyl amines - set type @atom:922 charge 0.195 # C - CT | C in CH2OR - benzyl ethers; C(CH2OR) is #221 - set type @atom:923 charge 0.1525 # C - CT | C in CH2SR - benzyl sulfides; C(CH2SR) is #221 - set type @atom:924 charge 0.135 # C - CT | C in CH2NHR - benzyl amines; C(CH2NH2) is #221 - set type @atom:925 charge -0.200 # C - CZ | alkyne C%C - acetylene - set type @atom:926 charge 0.200 # H - HC | alkyne RC%CH terminal H - set type @atom:927 charge 0.020 # C - CT | H3C-C%C - set type @atom:928 charge 0.080 # C - CT | RCH2-C%C - set type @atom:929 charge 0.140 # C - CT | R2CH-C%C - set type @atom:930 charge 0.200 # C - CT | R3C-C%C - set type @atom:931 charge 0.450 # C - CO | C1' of (ade, gua) by Deping - set type @atom:932 charge 0.480 # C - CO | C1' of cyt by Deping - set type @atom:933 charge 0.510 # C - CO | C1' of (ura, thy) by Deping - set type @atom:934 charge -0.655 # O - OH | O5' by Deping - set type @atom:935 charge 0.390 # H - HO | H(3') OH by Deping - set type @atom:936 charge -0.50 # N - N§ | Adenine N9 Guanine nucleosides - set type @atom:937 charge -0.56 # N - N§ | Cytosine N1 nucleoside - set type @atom:938 charge -0.60 # N - N§ | Uracil N1 Thymine nucleosides - set type @atom:939 charge 0.000 # C - CZ | alkyne RC%CR - only did MC for MeCCMe - set type @atom:940 charge -0.10 # N - N3 | N (R3NH+) - set type @atom:941 charge 0.29 # H - H3 | H (R3NH+) - set type @atom:942 charge 0.090 # C - CT | C in CH3NHR2+ - set type @atom:943 charge 0.150 # C - CT | C in RCH2NHR2+ - set type @atom:944 charge 0.210 # C - CT | C in R2CHNHR2+ - set type @atom:945 charge 0.270 # C - CT | C in R3CNHR2+ - set type @atom:946 charge 0.096 # C - CW | C2 in 2-phenylfuran - set type @atom:947 charge -0.039 # C - CS | C3 in 3-phenylfuran - set type @atom:948 charge 0.027 # C - C! | C2' in 2-phenylfuran - set type @atom:949 charge 0.011 # C - C! | C3' in 2-phenylfuran - set type @atom:950 charge 0.074 # H - HC | glycine zwit. 6-31G* CHELPG charges - set type @atom:951 charge -0.029 # C - CT | glycine zwit. 6-31G* CHELPG charges - set type @atom:952 charge 0.700 # C - C~ | glycine zwit. 6-31G* CHELPG charges - set type @atom:953 charge -0.352 # N - N3 | glycine zwit. 6-31G* CHELPG charges - set type @atom:954 charge -0.709 # O - O2 | glycine zwit. 6-31G* CHELPG charges - set type @atom:955 charge 0.317 # H - H3 | glycine zwit. 6-31G* CHELPG charges - set type @atom:956 charge -0.220 # F - F~ | F in monoalkyl fluorides tentative - set type @atom:957 charge 0.020 # C - CT | RCH2F " " tentative - set type @atom:958 charge 0.100 # H - HC | H in RCHF tentative - set type @atom:959 charge 0.120 # C - CT | R2CHF " " tentative - set type @atom:960 charge 0.220 # C - CT | R3CF " " tentative - set type @atom:961 charge 0.36 # C - CF | CF3 perfluoroalkanes JPC A, 105, 4118 - set type @atom:962 charge 0.24 # C - CF | CF2 perfluoroalkanes " - set type @atom:963 charge 0.12 # C - CF | CF perfluoroalkanes " - set type @atom:964 charge 0.48 # C - CF | CF4 " - set type @atom:965 charge -0.120 # F - F~ | F F in perfluoroalkanes " - set type @atom:966 charge 0.250 # C - CT | CF2H difluoromethylbenzene - set type @atom:967 charge 0.150 # H - HC | H in CF2H " - set type @atom:968 charge -0.080 # C - CT | FCH2COO- fluoroacetate tentative - set type @atom:969 charge -0.106 # C - CT | ClCH2COO- chloroacetate " - set type @atom:970 charge -0.200 # Cl - Cl | Cl in alkyl chlorides repeat of 151 - set type @atom:971 charge -0.006 # C - CT | RCH2Cl " " 152 - set type @atom:972 charge 0.103 # H - HC | H in RCHCl 153 - set type @atom:973 charge 0.097 # C - CT | R2CHCl " " tentative - set type @atom:974 charge 0.200 # C - CT | R3CCl " " tentative - set type @atom:975 charge -0.200 # Br - Br | Br in alkyl bromides JPCB 16264 (2004) - set type @atom:976 charge -0.006 # C - CT | RCH2Br " " " - set type @atom:977 charge 0.103 # H - HC | H in RCHBr " - set type @atom:978 charge 0.097 # C - CT | R2CHBr " " tentative - set type @atom:979 charge 0.200 # C - CT | R3CBr " " tentative - set type @atom:980 charge -0.080 # F - F~ | F in acyl fluoride tentative - set type @atom:981 charge -0.080 # Cl - Cl | Cl in acyl chloride tentative - set type @atom:982 charge -0.080 # Br - Br | Br in acyl bromide tentative - set type @atom:983 charge 0.100 # C - CA | C(OCF3): trifluoroanisole - set type @atom:984 charge -0.250 # O - OS | O: trifluoroanisole - set type @atom:985 charge 0.600 # C - CT | C in CF3: trifluoroanisole - set type @atom:986 charge -0.150 # F - F~ | F: trifluoroanisole - set type @atom:987 charge -0.025 # N - N~ | N: N-methyl,N-phenylacetamide - set type @atom:988 charge -0.045 # C - CA | ipso C in N-methyl,N-phenylacetamide - set type @atom:989 charge 0.145 # C - CT | C in CH2NR2 - benzyl amines; C(CH2NH2) is #221 - set type @atom:990 charge 0.888 # C - C~ | C in hydroxamic acid jtr 11/98 - set type @atom:991 charge 1.003 # C - C~ | C in aromatic hydroxamic aciT - set type @atom:992 charge -0.658 # O - O~ | O in hydroxamic acid - set type @atom:993 charge -0.634 # N - N~ | N in hydroxamic acid - set type @atom:994 charge 0.411 # H - H~ | HN in hydroxamic acid - set type @atom:995 charge -0.442 # O - OH | OH in hydroxamic acid - set type @atom:996 charge 0.435 # H - HO | HO in hydroxamic acid - set type @atom:997 charge 0.225 # C - CT | C in CHROR - benzyl ethers; C(CHROR) is #221 - set type @atom:998 charge 0.255 # C - CT | C in CRROR - benzyl ethers; C(CRROR) is #221 - set type @atom:1000 charge -0.034 # C - C! | 3-phenyl pyrrole C3 - set type @atom:1001 charge 0.003 # C - C! | 3-phenyl pyrrole C3' - set type @atom:1002 charge 0.300 # C - C! | 4-phenyl imidazole C4 - set type @atom:1003 charge -0.040 # C - C! | 4-phenyl imidazole C4' - set type @atom:1004 charge -0.0575 # C - CA | diphenylmethane Cipso - set type @atom:1005 charge 2.0 # Zn - Zn | JACS 113, 8262 (1991) Zinc - # - # Halogen Bonding - Jorgensen, W. L.; Schyman, P. JCTC 2012, 8, 3895-3901. - set type @atom:1006 charge 0.075 # XX - XC | chlorine plus site Jan 23, 2012 - set type @atom:1007 charge 0.100 # XX - XB | bromine plus site Jan 23, 2012 - set type @atom:1008 charge 0.110 # XX - XI | iodine plus site Jan 23, 2012 - set type @atom:1009 charge 0.175 # C - CA | C(Cl) chlorobenzene with X site - set type @atom:1010 charge -0.250 # Cl - Cl | Cl chlorobenzene with X site - # - set type @atom:1011 charge -0.070 # C - CT | C(I) iodoalkane - tentative - primary - set type @atom:1012 charge 0.030 # C - CT | C(I) iodoalkane - tentative - secondary - set type @atom:1013 charge 0.130 # C - CT | C(I) iodoalkane - tentative - tertiary - set type @atom:1014 charge -0.130 # I - I~ | I iodoalkane - tentative - set type @atom:1015 charge 0.100 # H - HC | H in RCHI - # - set type @atom:1016 charge 0.170 # C - CA | C(Br) bromobenzene with X site - set type @atom:1017 charge -0.270 # Br - Br | Br bromobenzene with X site - set type @atom:1018 charge 0.150 # C - CA | C(I) iodobenzene with X site - set type @atom:1019 charge -0.260 # I - I~ | I iodobenzene with X site - # - set type @atom:1021 charge -0.685 # N - N~ | N of secondary N-phenyl sulfonamide - set type @atom:1022 charge 0.155 # C - CA | benzene C on N of N-phenyl sulfonamide - set type @atom:1025 charge -0.400 # O - O^ | O epoxide oxirane - set type @atom:1026 charge 0.140 # C - CY | CH2 epoxide - set type @atom:1027 charge 0.170 # C - CY | CH epoxide - set type @atom:1028 charge 0.200 # C - CY | C epoxide - set type @atom:1029 charge 0.030 # H - HC | H epoxide on C-O - set type @atom:1032 charge -0.100 # C - CA | ipso C in benzoate ion - set type @atom:1033 charge -0.427 # N - N~ | N: N-phenylurea - set type @atom:1034 charge 0.218 # C - CA | ipso C in N-phenylurea - set type @atom:1035 charge 0.600 # C - C~ | C: C=O in tert amide. Acyl R in amides - set type @atom:1036 charge -0.600 # O - O~ | O: C=O in tert amide. is neutral - use - set type @atom:1037 charge -0.360 # N - NM | N: tertiary amide JCC 25, 1322 (2004) - set type @atom:1038 charge 0.000 # C - CT | C on N: tertiary amide CH3 - set type @atom:1039 charge 0.060 # C - CT | C on N: tertiary amide CH2R - set type @atom:1040 charge 0.120 # C - CT | C on N: tertiary amide CHR2 - set type @atom:1041 charge 0.180 # C - CT | C on N: tertiary amide CR3 - set type @atom:1042 charge 0.060 # H - HC | H on CT:tertiary amide - set type @atom:1043 charge 0.570 # C - C~ | C: C=O in tert formamide. - set type @atom:1044 charge -0.570 # O - O~ | O: C=O in tert formamide. - set type @atom:1045 charge 0.000 # H - HC | H on CO: tert formamide - #--------- backbone atoms for Beta-3-Peptides (xc 1049) JT-R Nov'05, some from DW - set type @atom:1049 charge 0.020 # C - CT | CH; Calpha in beta-2-peptides - set type @atom:1050 charge -0.040 # C - CT | CH2; Calpha in all (M, N-ter) - set type @atom:1051 charge 0.000 # C - CT | CH2; Cbeta in b-Gly (M, C-ter) - set type @atom:1052 charge 0.060 # C - CT | CH; Cbeta in most (M, C-ter) - set type @atom:1053 charge -0.070 # C - CT | CH; Cbeta in b-Pro (M, C-ter) - set type @atom:1054 charge -0.140 # C - CT | CH2; Calpha for all (C-ter) - set type @atom:1055 charge 0.170 # C - CT | CH; Cbeta for most (N-ter) - set type @atom:1056 charge 0.110 # C - CT | CH; Cbeta for b-Gly (N-ter) - set type @atom:1057 charge 0.150 # C - CT | CH; Cbeta for b-Pro (N-ter) - set type @atom:1058 charge 0.170 # C - CT | CH2; Cepsilon for b-Pro (N-ter) - #--------- silicon - wlj unpublished - set type @atom:1060 charge 0.320 # Si - Si | Si in tetraalkylsilane R4Si - set type @atom:1061 charge 0.250 # Si - Si | Si in R3SiH - set type @atom:1062 charge 0.180 # Si - Si | Si in R2SiH2 - set type @atom:1063 charge 0.110 # Si - Si | Si in RSiH3 - set type @atom:1064 charge -0.010 # H - H~ | H on Si in silane, silanol, silyl ether - set type @atom:1065 charge -0.26 # C - CT | CH3 on Si in silane, " - set type @atom:1066 charge -0.20 # C - CT | CH2 on Si in silane, " - set type @atom:1067 charge -0.14 # C - CT | CH on Si in silane, " - set type @atom:1068 charge -0.08 # C - CT | C on Si in silane, " - set type @atom:1069 charge -0.08 # C - CA | C ipso in phenyl silane - set type @atom:1070 charge 0.39 # Si - Si | Si in R3SiOH - set type @atom:1071 charge 0.32 # Si - Si | Si in R2SiHOH - set type @atom:1072 charge 0.25 # Si - Si | Si in RSiH2OH - set type @atom:1073 charge -0.50 # O - OH | O in SiOH silanol - set type @atom:1074 charge 0.35 # H - HO | H in SiOH silanol - set type @atom:1075 charge 0.39 # Si - Si | Si in R3SiOR silyl ether - set type @atom:1076 charge 0.32 # Si - Si | Si in R2SiHOR " - set type @atom:1077 charge 0.25 # Si - Si | Si in RSiH2OR " - set type @atom:1078 charge -0.35 # O - OS | O: alkyl silyl ether - R on O is 181-185 - set type @atom:1079 charge 0.24 # Si - Si | Si in R3SiSi disilane - set type @atom:1080 charge 0.17 # Si - Si | Si in R2SiHSi disilane - set type @atom:1081 charge 0.10 # Si - Si | Si in RSiH2Si disilane - set type @atom:1082 charge 0.03 # Si - Si | Si in H3Si-Si disilane - set type @atom:1083 charge 0.040 # Si - Si | Si in SiH4 - set type @atom:1084 charge 0.18 # Si - Si | Si in SiH3OH - set type @atom:1096 charge -0.230 # C - CA | C in C5H5- cyclopentadienyl anion - set type @atom:1097 charge 0.030 # H - HA | H in C5H5- cyclopentadienyl anion - set type @atom:1098 charge -0.099 # C - CA | C in C5H5 cyclopentadienyl radical - set type @atom:1099 charge 0.099 # H - HA | H in C5H5 cyclopentadienyl radical - set type @atom:1100 charge -1.0 # F - F~ | F- 1100-1114 provide - set type @atom:1101 charge -1.0 # Cl - Cl | Cl- sigmas that yield the - set type @atom:1102 charge -1.0 # Br - Br | Br- correct free energies - set type @atom:1103 charge -1.0 # I - I~ | I- of hydration for - set type @atom:1106 charge 1.00 # Li - Li | Li+ The epsilons are - set type @atom:1107 charge 1.00 # Na - Na | Na+ unchanged from - set type @atom:1108 charge 1.00 # K - K~ | K+ 400-414. - set type @atom:1109 charge 1.00 # Rb - Rb | Rb+ - set type @atom:1110 charge 1.00 # Cs - Cs | Cs+ - set type @atom:1111 charge 2.00 # Mg - Mg | Mg++ - set type @atom:1112 charge 2.00 # Ca - Ca | Ca++ - set type @atom:1113 charge 2.00 # Sr - Sr | Sr++ - set type @atom:1114 charge 2.00 # Ba - Ba | Ba++ - set type @atom:1120 charge -0.050 # C - CT | C in CH3NR3+ July 2005 - set type @atom:1121 charge 0.050 # C - CT | C in RCH2NR3+ WLJ - set type @atom:1122 charge 0.150 # C - CT | C in R2CHNR3+ ammonium - set type @atom:1123 charge 0.250 # C - CT | C in R3CNR3+ - set type @atom:1124 charge 0.100 # H - HC | H in CH3NR3+ - set type @atom:1125 charge 0.115 # N - N3 | N (ArNR3+) Anilinium Ion - set type @atom:1126 charge 0.135 # C - CA | Cipso (ArNR3+) - set type @atom:1127 charge 0.015 # N - N3 | N (ArNR2H+) - set type @atom:1128 charge 0.155 # C - CA | Cipso (ArNR2H+) - set type @atom:1151 charge 0.000 # C - C| | triene C (R2-C=) central C=C - set type @atom:1152 charge -0.115 # C - C| | triene C (RH-C=) central C=C - set type @atom:1153 charge 0.150 # H - HC | allene H - set type @atom:1154 charge -0.250 # C - CM | allene C1 CH2 - set type @atom:1155 charge -0.100 # C - CM | allene C1 CHR - set type @atom:1156 charge 0.050 # C - CM | allene C1 CR2 - set type @atom:1157 charge -0.100 # C - C° | allene C2 - set type @atom:1158 charge 0.200 # C - C° | ketene C2 - set type @atom:1159 charge -0.250 # O - O~ | ketene O - set type @atom:1160 charge 0.700 # C - C° | CO2 Madura 2009 carbon dioxide - set type @atom:1161 charge -0.350 # O - O~ | CO2 Madura 2009 - set type @atom:1200 charge 0.088 # C - CT | CB in N-Me HIS - set type @atom:1233 charge 0.000 # S - SA | S thiazole jlj0003 OPLS-AA/L - set type @atom:1234 charge 0.350 # C - CR | C2 thiazole jlj0003 - set type @atom:1235 charge -0.400 # N - NB | N thiazole jlj0003 - set type @atom:1236 charge 0.000 # C - CV | C4 thiazole jlj0003 - set type @atom:1237 charge -0.150 # C - CW | C5 thiazole jlj0003 - set type @atom:1239 charge 0.200 # H - HA | H4 thiazole jlj0003 - set type @atom:1240 charge 0.200 # H - HA | H5 thiazole jlj0003 - set type @atom:1260 charge 0.1263 # C - CT | CH2 Trifluoroethanol TFE - set type @atom:1261 charge 0.5323 # C - CT | CF3 E Duffy Thesis 1994 - set type @atom:1262 charge -0.6351 # O - OH | OH " - set type @atom:1263 charge 0.4286 # H - HO | HO " - set type @atom:1264 charge -0.2057 # F - F~ | F " - set type @atom:1265 charge 0.0825 # H - HC | H " - set type @atom:1268 charge -0.005 # C - CY | CHCH=CH2 vinylcyclopropane OPLS-2020 - set type @atom:1269 charge -0.170 # C - CM | vinylcyclopropane - set type @atom:1270 charge 0.080 # C - CY | CHC%CH ethynylcyclopropane OPLS-2020 - set type @atom:1271 charge -0.140 # C - CZ | ethynylcyclopropane - # - set type @atom:9999 charge -0.830 # S - tipO | TIP3P/F water O, long-range Coulombic solver - set type @atom:9998 charge +0.415 # H - tipH | TIP3P/F water H, long-range Coulombic solver - set type @atom:9997 charge 0.00 # S - tipO | TIP4P water O, long-range Coulombic solver - set type @atom:9996 charge +0.5242 # H - tipH | TIP4P water H, long-range Coulombic solver - set type @atom:9995 charge -1.0484 # XX - tipM | TIP4P water M, long-range Coulombic solver - set type @atom:9994 charge 0.00 # S - tipO | TIP5P water O, long-range Coulombic solver - set type @atom:9993 charge +0.241 # H - tipH | TIP5P water H, long-range Coulombic solver - set type @atom:9992 charge -0.241 # XX - tipL | TIP5P water L, long-range Coulombic solver - set type @atom:9991 charge -0.820 # S - spcO | SPC water O - set type @atom:9989 charge -0.8476 # S - spcO | SPC/E water O - set type @atom:9990 charge +0.410 # H - spcH | SPC water H - set type @atom:9988 charge +0.4238 # H - spcH | SPC/E water H - set type @atom:9987 charge 0.00 # S - opcO | OPC water O - set type @atom:9986 charge +0.679142 # H - opcH | OPC water H - set type @atom:9985 charge -1.358284 # XX - opcE | OPC water E - } # (end of atom partial charges) - - - write_once("Data Masses") { - @atom:1 1.008 - @atom:2 4.003 - 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@atom:1077 28.086 - @atom:1078 15.999 - @atom:1079 28.086 - @atom:1080 28.086 - @atom:1081 28.086 - @atom:1082 28.086 - @atom:1083 28.086 - @atom:1084 28.086 - @atom:1096 12.011 - @atom:1097 1.008 - @atom:1098 12.011 - @atom:1099 1.008 - @atom:1100 18.998 - @atom:1101 35.453 - @atom:1102 79.904 - @atom:1103 126.905 - @atom:1106 6.941 - @atom:1107 22.990 - @atom:1108 39.098 - @atom:1109 85.468 - @atom:1110 132.905 - @atom:1111 24.305 - @atom:1112 40.078 - @atom:1113 87.620 - @atom:1114 137.327 - @atom:1120 12.011 - @atom:1121 12.011 - @atom:1122 12.011 - @atom:1123 12.011 - @atom:1124 1.008 - @atom:1125 14.007 - @atom:1126 12.011 - @atom:1127 14.007 - @atom:1128 12.011 - @atom:1151 12.011 - @atom:1152 12.011 - @atom:1153 1.008 - @atom:1154 12.011 - @atom:1155 12.011 - @atom:1156 12.011 - @atom:1157 12.011 - @atom:1158 12.011 - @atom:1159 15.999 - @atom:1160 12.011 - @atom:1161 15.999 - @atom:1200 12.011 - @atom:1233 32.065 - @atom:1234 12.011 - @atom:1235 14.007 - @atom:1236 12.011 - @atom:1237 12.011 - @atom:1239 1.008 - @atom:1240 1.008 - @atom:1260 12.011 - @atom:1261 12.011 - @atom:1262 15.999 - @atom:1263 1.008 - @atom:1264 18.998 - @atom:1265 1.008 - @atom:1268 12.011 - @atom:1269 12.011 - @atom:1270 12.011 - @atom:1271 12.011 - @atom:9999 32.065 - @atom:9998 1.008 - @atom:9997 32.065 - @atom:9996 1.008 - @atom:9995 0.00000000000000001 - @atom:9994 32.065 - @atom:9993 1.008 - @atom:9992 0.00000000000000001 - @atom:9991 32.065 - @atom:9989 32.065 - @atom:9990 1.008 - @atom:9988 1.008 - @atom:9987 32.065 - @atom:9986 1.008 - @atom:9985 0.00000000000000001 - } # (end of atom masses) - - - # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ---------- - # Each type of atom has a separate ID used for looking up bond parameters - # and a separate ID for looking up 3-body angle interaction parameters - # and a separate ID for looking up 4-body dihedral interaction parameters - # and a separate ID for looking up 4-body improper interaction parameters - # The complete @atom type name includes ALL of these ID numbers. There's - # no need to force the end-user to type the complete name of each atom. - # The "replace" command used below informs moltemplate that the short - # @atom names we have been using above are equivalent to the complete - # @atom names used below: - - replace{ @atom:1 @atom:1_bH~_aH~_dH~_iH~ } - replace{ @atom:2 @atom:2_bHe_aHe_dHe_iHe } - replace{ @atom:3 @atom:3_bLi_aLi_dLi_iLi } - replace{ @atom:4 @atom:4_bBe_aBe_dBe_iBe } - replace{ @atom:5 @atom:5_bB~_aB~_dB~_iB~ } - replace{ @atom:6 @atom:6_bC~_aC~_dC~_iC~ } - replace{ @atom:7 @atom:7_bN~_aN~_dN~_iN~ } - replace{ @atom:8 @atom:8_bO~_aO~_dO~_iO~ } - replace{ @atom:9 @atom:9_bF~_aF~_dF~_iF~ } - replace{ @atom:10 @atom:10_bNe_aNe_dNe_iNe } - replace{ @atom:11 @atom:11_bNa_aNa_dNa_iNa } - replace{ @atom:12 @atom:12_bMg_aMg_dMg_iMg } - replace{ @atom:13 @atom:13_bAl_aAl_dAl_iAl } - replace{ @atom:14 @atom:14_bSi_aSi_dSi_iSi } - replace{ @atom:15 @atom:15_bP~_aP~_dP~_iP~ } - replace{ @atom:16 @atom:16_bS~_aS~_dS~_iS~ } - replace{ @atom:17 @atom:17_bCl_aCl_dCl_iCl } - replace{ @atom:18 @atom:18_bAr_aAr_dAr_iAr } - replace{ @atom:20 @atom:20_bNe_aNe_dNe_iNe } - replace{ @atom:35 @atom:35_bBr_aBr_dBr_iBr } - replace{ @atom:53 @atom:53_bI~_aI~_dI~_iI~ } - replace{ @atom:54 @atom:54_bCT_aCT_dCT_iCT } - replace{ @atom:55 @atom:55_bCT_aCT_dCT_iCT } - replace{ @atom:56 @atom:56_bCT_aCT_dCT_iCT } - replace{ @atom:57 @atom:57_bCT_aCT_dCT_iCT } - replace{ @atom:58 @atom:58_bCT_aCT_dCT_iCT } - replace{ @atom:59 @atom:59_bCT_aCT_dCT_iCT } - replace{ @atom:60 @atom:60_bHC_aHC_dHC_iHC } - replace{ @atom:61 @atom:61_bCT_aCT_dCT_iCT } - replace{ @atom:62 @atom:62_bCT_aCT_dCT_iCT } - replace{ @atom:63 @atom:63_bCT_aCT_dCT_iCT } - replace{ @atom:64 @atom:64_bCT_aCT_dCT_iCT } - replace{ @atom:66 @atom:66_bC4_aC4_dC4_iC4 } - replace{ @atom:67 @atom:67_bC3_aC3_dC3_iC3 } - replace{ @atom:68 @atom:68_bC3_aC3_dC3_iC3 } - replace{ @atom:69 @atom:69_bC3_aC3_dC3_iC3 } - replace{ @atom:70 @atom:70_bC3_aC3_dC3_iC3 } - replace{ @atom:71 @atom:71_bC2_aC2_dC2_iC2 } - replace{ @atom:72 @atom:72_bC9_aC9_dC9_iC9 } - replace{ @atom:73 @atom:73_bCH_aCH_dCH_iCH } - replace{ @atom:74 @atom:74_bC8_aC8_dC8_iC8 } - replace{ @atom:75 @atom:75_bCD_aCD_dCD_iCD } - replace{ @atom:76 @atom:76_bCT_aCT_dCT_iCT } - replace{ @atom:77 @atom:77_bC7_aC7_dC7_iC7 } - replace{ @atom:78 @atom:78_bOH_aOH_dOH_iOH } - replace{ @atom:79 @atom:79_bHO_aHO_dHO_iHO } - replace{ @atom:80 @atom:80_bC3_aC3_dC3_iC3 } - replace{ @atom:81 @atom:81_bC2_aC2_dC2_iC2 } - replace{ @atom:82 @atom:82_bSH_aSH_dSH_iSH } - replace{ @atom:83 @atom:83_bSH_aSH_dSH_iSH } - replace{ @atom:84 @atom:84_bS~_aS~_dS~_iS~ } - replace{ @atom:85 @atom:85_bS~_aS~_dS~_iS~ } - replace{ @atom:86 @atom:86_bHS_aHS_dHS_iHS } - replace{ @atom:87 @atom:87_bHS_aHS_dHS_iHS } - replace{ @atom:88 @atom:88_bC3_aC3_dC3_iC3 } - replace{ @atom:89 @atom:89_bC2_aC2_dC2_iC2 } - replace{ @atom:90 @atom:90_bC3_aC3_dC3_iC3 } - replace{ @atom:91 @atom:91_bC2_aC2_dC2_iC2 } - replace{ @atom:92 @atom:92_bC3_aC3_dC3_iC3 } - replace{ @atom:93 @atom:93_bC2_aC2_dC2_iC2 } - replace{ @atom:94 @atom:94_bNZ_aNZ_dNZ_iNZ } - replace{ @atom:95 @atom:95_bCZ_aCZ_dCZ_iCZ } - replace{ @atom:96 @atom:96_bC3_aC3_dC3_iC3 } - replace{ @atom:100 @atom:100_bDM_aDM_dDM_iDM } - replace{ @atom:101 @atom:101_bHe_aHe_dHe_iHe } - replace{ @atom:102 @atom:102_bNe_aNe_dNe_iNe } - replace{ @atom:103 @atom:103_bAr_aAr_dAr_iAr } - replace{ @atom:104 @atom:104_bKr_aKr_dKr_iKr } - replace{ @atom:105 @atom:105_bXe_aXe_dXe_iXe } - replace{ @atom:106 @atom:106_bCH_aCH_dCH_iCH } - replace{ @atom:107 @atom:107_bCT_aCT_dCT_iCT } - replace{ @atom:108 @atom:108_bOS_aOS_dOS_iOS } - replace{ @atom:109 @atom:109_bC3_aC3_dC3_iC3 } - replace{ @atom:110 @atom:110_bC2_aC2_dC2_iC2 } - replace{ @atom:118 @atom:118_bC2_aC2_dC2_iC2 } - replace{ @atom:119 @atom:119_bCl_aCl_dCl_iCl } - replace{ @atom:120 @atom:120_bCH_aCH_dCH_iCH } - replace{ @atom:121 @atom:121_bCl_aCl_dCl_iCl } - replace{ @atom:122 @atom:122_bCT_aCT_dCT_iCT } - replace{ @atom:123 @atom:123_bCl_aCl_dCl_iCl } - replace{ @atom:124 @atom:124_bSZ_aSZ_dSZ_iSZ } - replace{ @atom:125 @atom:125_bOY_aOY_dOY_iOY } - replace{ @atom:126 @atom:126_bC3_aC3_dC3_iC3 } - replace{ @atom:127 @atom:127_bNT_aNT_dNT_iNT } - replace{ @atom:128 @atom:128_bH~_aH~_dH~_iH~ } - replace{ @atom:129 @atom:129_bO~_aO~_dO~_iO~ } - replace{ @atom:130 @atom:130_bN~_aN~_dN~_iN~ } - replace{ @atom:131 @atom:131_bC~_aC~_dC~_iC~ } - replace{ @atom:132 @atom:132_bC3_aC3_dC3_iC3 } - replace{ @atom:135 @atom:135_bCT_aCT_dCT_iCT } - replace{ @atom:136 @atom:136_bCT_aCT_dCT_iCT } - replace{ @atom:137 @atom:137_bCT_aCT_dCT_iCT } - replace{ @atom:138 @atom:138_bCT_aCT_dCT_iCT } - replace{ @atom:139 @atom:139_bCT_aCT_dCT_iCT } - replace{ @atom:140 @atom:140_bHC_aHC_dHC_iHC } - replace{ @atom:141 @atom:141_bCM_aCM_dCM_iCM } - replace{ @atom:142 @atom:142_bCM_aCM_dCM_iCM } - replace{ @atom:143 @atom:143_bCM_aCM_dCM_iCM } - replace{ @atom:144 @atom:144_bHC_aHC_dHC_iHC } - replace{ @atom:145 @atom:145_bCA_aCA_dCA_iCA } - replace{ @atom:146 @atom:146_bHA_aHA_dHA_iHA } - replace{ @atom:147 @atom:147_bCB_aCB_dCB_iCB } - replace{ @atom:148 @atom:148_bCT_aCT_dCT_iCT } - replace{ @atom:149 @atom:149_bCT_aCT_dCT_iCT } - replace{ @atom:150 @atom:150_bC=_aC=_dC=_iC= } - replace{ @atom:151 @atom:151_bCl_aCl_dCl_iCl } - replace{ @atom:152 @atom:152_bCT_aCT_dCT_iCT } - replace{ @atom:153 @atom:153_bHC_aHC_dHC_iHC } - replace{ @atom:154 @atom:154_bOH_aOH_dOH_iOH } - replace{ @atom:155 @atom:155_bHO_aHO_dHO_iHO } - replace{ @atom:156 @atom:156_bHC_aHC_dHC_iHC } - replace{ @atom:157 @atom:157_bCT_aCT_dCT_iCT } - replace{ @atom:158 @atom:158_bCT_aCT_dCT_iCT } - replace{ @atom:159 @atom:159_bCT_aCT_dCT_iCT } - replace{ @atom:160 @atom:160_bOH_aOH_dOH_iOH } - replace{ @atom:165 @atom:165_bCA_aCA_dCA_iCA } - replace{ @atom:166 @atom:166_bCA_aCA_dCA_iCA } - replace{ @atom:167 @atom:167_bOH_aOH_dOH_iOH } - replace{ @atom:168 @atom:168_bHO_aHO_dHO_iHO } - replace{ @atom:169 @atom:169_bOH_aOH_dOH_iOH } - replace{ @atom:170 @atom:170_bHO_aHO_dHO_iHO } - replace{ @atom:171 @atom:171_bOH_aOH_dOH_iOH } - replace{ @atom:172 @atom:172_bHO_aHO_dHO_iHO } - replace{ @atom:173 @atom:173_bCT_aCT_dCT_iCT } - replace{ @atom:174 @atom:174_bCT_aCT_dCT_iCT } - replace{ @atom:175 @atom:175_bCT_aCT_dCT_iCT } - replace{ @atom:176 @atom:176_bHC_aHC_dHC_iHC } - replace{ @atom:177 @atom:177_bOS_aOS_dOS_iOS } - replace{ @atom:178 @atom:178_bC=_aC=_dC=_iC= } - replace{ @atom:179 @atom:179_bOS_aOS_dOS_iOS } - replace{ @atom:180 @atom:180_bOS_aOS_dOS_iOS } - replace{ @atom:181 @atom:181_bCT_aCT_dCT_iCT } - replace{ @atom:182 @atom:182_bCT_aCT_dCT_iCT } - replace{ @atom:183 @atom:183_bCT_aCT_dCT_iCT } - replace{ @atom:184 @atom:184_bCT_aCT_dCT_iCT } - replace{ @atom:185 @atom:185_bHC_aHC_dHC_iHC } - replace{ @atom:186 @atom:186_bOS_aOS_dOS_iOS } - replace{ @atom:187 @atom:187_bOH_aOH_dOH_iOH } - replace{ @atom:188 @atom:188_bHO_aHO_dHO_iHO } - replace{ @atom:189 @atom:189_bCO_aCO_dCO_iCO } - replace{ @atom:190 @atom:190_bHC_aHC_dHC_iHC } - replace{ @atom:191 @atom:191_bCO_aCO_dCO_iCO } - replace{ @atom:192 @atom:192_bHC_aHC_dHC_iHC } - replace{ @atom:193 @atom:193_bCO_aCO_dCO_iCO } - replace{ @atom:194 @atom:194_bHC_aHC_dHC_iHC } - replace{ @atom:195 @atom:195_bCO_aCO_dCO_iCO } - replace{ @atom:196 @atom:196_bHC_aHC_dHC_iHC } - replace{ @atom:197 @atom:197_bCO_aCO_dCO_iCO } - replace{ @atom:198 @atom:198_bCO_aCO_dCO_iCO } - replace{ @atom:199 @atom:199_bCA_aCA_dCA_iCA } - replace{ @atom:200 @atom:200_bSH_aSH_dSH_iSH } - replace{ @atom:201 @atom:201_bSH_aSH_dSH_iSH } - replace{ @atom:202 @atom:202_bS~_aS~_dS~_iS~ } - replace{ @atom:203 @atom:203_bS~_aS~_dS~_iS~ } - replace{ @atom:204 @atom:204_bHS_aHS_dHS_iHS } - replace{ @atom:205 @atom:205_bHS_aHS_dHS_iHS } - replace{ @atom:206 @atom:206_bCT_aCT_dCT_iCT } - replace{ @atom:207 @atom:207_bCT_aCT_dCT_iCT } - replace{ @atom:208 @atom:208_bCT_aCT_dCT_iCT } - replace{ @atom:209 @atom:209_bCT_aCT_dCT_iCT } - replace{ @atom:210 @atom:210_bCT_aCT_dCT_iCT } - replace{ @atom:211 @atom:211_bCT_aCT_dCT_iCT } - replace{ @atom:212 @atom:212_bCT_aCT_dCT_iCT } - replace{ @atom:213 @atom:213_bCT_aCT_dCT_iCT } - replace{ @atom:214 @atom:214_bCT_aCT_dCT_iCT } - replace{ @atom:215 @atom:215_bCT_aCT_dCT_iCT } - replace{ @atom:216 @atom:216_bCT_aCT_dCT_iCT } - replace{ @atom:217 @atom:217_bCT_aCT_dCT_iCT } - replace{ @atom:218 @atom:218_bCT_aCT_dCT_iCT } - replace{ @atom:219 @atom:219_bCT_aCT_dCT_iCT } - replace{ @atom:220 @atom:220_bCT_aCT_dCT_iCT } - replace{ @atom:221 @atom:221_bCA_aCA_dCA_iCA } - replace{ @atom:222 @atom:222_bS~_aS~_dS~_iS~ } - replace{ @atom:223 @atom:223_bCT_aCT_dCT_iCT } - replace{ @atom:224 @atom:224_bCT_aCT_dCT_iCT } - replace{ @atom:225 @atom:225_bCT_aCT_dCT_iCT } - replace{ @atom:226 @atom:226_bCl_aCl_dCl_iCl } - replace{ @atom:227 @atom:227_bCM_aCM_dCM_iCM } - replace{ @atom:228 @atom:228_bCA_aCA_dCA_iCA } - replace{ @atom:229 @atom:229_bCT_aCT_dCT_iCT } - replace{ @atom:230 @atom:230_bCT_aCT_dCT_iCT } - replace{ @atom:231 @atom:231_bC~_aC~_dC~_iC~ } - replace{ @atom:232 @atom:232_bC~_aC~_dC~_iC~ } - replace{ @atom:233 @atom:233_bC~_aC~_dC~_iC~ } - replace{ @atom:234 @atom:234_bC~_aC~_dC~_iC~ } - replace{ @atom:235 @atom:235_bC~_aC~_dC~_iC~ } - replace{ @atom:236 @atom:236_bO~_aO~_dO~_iO~ } - replace{ @atom:237 @atom:237_bN~_aN~_dN~_iN~ } - replace{ @atom:238 @atom:238_bN~_aN~_dN~_iN~ } - replace{ @atom:239 @atom:239_bN~_aN~_dN~_iN~ } - replace{ @atom:240 @atom:240_bH~_aH~_dH~_iH~ } - replace{ @atom:241 @atom:241_bH~_aH~_dH~_iH~ } - replace{ @atom:242 @atom:242_bCT_aCT_dCT_iCT } - replace{ @atom:243 @atom:243_bCT_aCT_dCT_iCT } - replace{ @atom:244 @atom:244_bCT_aCT_dCT_iCT } - replace{ @atom:245 @atom:245_bCT_aCT_dCT_iCT } - replace{ @atom:246 @atom:246_bCT_aCT_dCT_iCT } - replace{ @atom:247 @atom:247_bC~_aC~_dC~_iC~ } - replace{ @atom:248 @atom:248_bO~_aO~_dO~_iO~ } - replace{ @atom:249 @atom:249_bN~_aN~_dN~_iN~ } - replace{ @atom:250 @atom:250_bH~_aH~_dH~_iH~ } - replace{ @atom:251 @atom:251_bN~_aN~_dN~_iN~ } - replace{ @atom:252 @atom:252_bC~_aC~_dC~_iC~ } - replace{ @atom:253 @atom:253_bO~_aO~_dO~_iO~ } - replace{ @atom:254 @atom:254_bH~_aH~_dH~_iH~ } - replace{ @atom:255 @atom:255_bHC_aHC_dHC_iHC } - replace{ @atom:256 @atom:256_bCT_aCT_dCT_iCT } - replace{ @atom:257 @atom:257_bCT_aCT_dCT_iCT } - replace{ @atom:258 @atom:258_bCT_aCT_dCT_iCT } - replace{ @atom:259 @atom:259_bCT_aCT_dCT_iCT } - replace{ @atom:260 @atom:260_bCA_aCA_dCA_iCA } - replace{ @atom:261 @atom:261_bCZ_aCZ_dCZ_iCZ } - replace{ @atom:262 @atom:262_bNZ_aNZ_dNZ_iNZ } - replace{ @atom:263 @atom:263_bCA_aCA_dCA_iCA } - replace{ @atom:264 @atom:264_bCl_aCl_dCl_iCl } - replace{ @atom:265 @atom:265_bN~_aN~_dN~_iN~ } - replace{ @atom:266 @atom:266_bCA_aCA_dCA_iCA } - replace{ @atom:267 @atom:267_bC~_aC~_dC~_iC~ } - replace{ @atom:268 @atom:268_bOH_aOH_dOH_iOH } - replace{ @atom:269 @atom:269_bO~_aO~_dO~_iO~ } - replace{ @atom:270 @atom:270_bHO_aHO_dHO_iHO } - replace{ @atom:271 @atom:271_bC~_aC~_dC~_iC~ } - replace{ @atom:272 @atom:272_bO2_aO2_dO2_iO2 } - replace{ @atom:273 @atom:273_bCT_aCT_dCT_iCT } - replace{ @atom:274 @atom:274_bCT_aCT_dCT_iCT } - replace{ @atom:275 @atom:275_bCT_aCT_dCT_iCT } - replace{ @atom:276 @atom:276_bCT_aCT_dCT_iCT } - replace{ @atom:277 @atom:277_bC~_aC~_dC~_iC~ } - replace{ @atom:278 @atom:278_bO~_aO~_dO~_iO~ } - replace{ @atom:279 @atom:279_bHC_aHC_dHC_iHC } - replace{ @atom:280 @atom:280_bC~_aC~_dC~_iC~ } - replace{ @atom:281 @atom:281_bO~_aO~_dO~_iO~ } - replace{ @atom:282 @atom:282_bHC_aHC_dHC_iHC } - replace{ @atom:283 @atom:283_bCT_aCT_dCT_iCT } - replace{ @atom:284 @atom:284_bCT_aCT_dCT_iCT } - replace{ @atom:285 @atom:285_bCT_aCT_dCT_iCT } - replace{ @atom:286 @atom:286_bN3_aN3_dN3_iN3 } - replace{ @atom:287 @atom:287_bN3_aN3_dN3_iN3 } - replace{ @atom:288 @atom:288_bN3_aN3_dN3_iN3 } - replace{ @atom:289 @atom:289_bH3_aH3_dH3_iH3 } - replace{ @atom:290 @atom:290_bH3_aH3_dH3_iH3 } - replace{ @atom:291 @atom:291_bCT_aCT_dCT_iCT } - replace{ @atom:292 @atom:292_bCT_aCT_dCT_iCT } - replace{ @atom:293 @atom:293_bCT_aCT_dCT_iCT } - replace{ @atom:294 @atom:294_bCT_aCT_dCT_iCT } - replace{ @atom:295 @atom:295_bCT_aCT_dCT_iCT } - replace{ @atom:296 @atom:296_bCT_aCT_dCT_iCT } - replace{ @atom:297 @atom:297_bCT_aCT_dCT_iCT } - replace{ @atom:298 @atom:298_bCT_aCT_dCT_iCT } - replace{ @atom:299 @atom:299_bCT_aCT_dCT_iCT } - replace{ @atom:300 @atom:300_bN2_aN2_dN2_iN2 } - replace{ @atom:301 @atom:301_bH3_aH3_dH3_iH3 } - replace{ @atom:302 @atom:302_bCA_aCA_dCA_iCA } - replace{ @atom:303 @atom:303_bN2_aN2_dN2_iN2 } - replace{ @atom:304 @atom:304_bH3_aH3_dH3_iH3 } - replace{ @atom:305 @atom:305_bCT_aCT_dCT_iCT } - replace{ @atom:306 @atom:306_bCT_aCT_dCT_iCT } - replace{ @atom:307 @atom:307_bCT_aCT_dCT_iCT } - replace{ @atom:308 @atom:308_bCT_aCT_dCT_iCT } - replace{ @atom:309 @atom:309_bN3_aN3_dN3_iN3 } - replace{ @atom:310 @atom:310_bH3_aH3_dH3_iH3 } - replace{ @atom:311 @atom:311_bNC_aNC_dNC_iNC } - replace{ @atom:312 @atom:312_bCA_aCA_dCA_iCA } - replace{ @atom:313 @atom:313_bN2_aN2_dN2_iN2 } - replace{ @atom:314 @atom:314_bH~_aH~_dH~_iH~ } - replace{ @atom:315 @atom:315_bCA_aCA_dCA_iCA } - replace{ @atom:316 @atom:316_bHA_aHA_dHA_iHA } - replace{ @atom:317 @atom:317_bCA_aCA_dCA_iCA } - replace{ @atom:318 @atom:318_bHA_aHA_dHA_iHA } - replace{ @atom:319 @atom:319_bNA_aNA_dNA_iNA } - replace{ @atom:320 @atom:320_bC~_aC~_dC~_iC~ } - replace{ @atom:321 @atom:321_bNA_aNA_dNA_iNA } - replace{ @atom:322 @atom:322_bC~_aC~_dC~_iC~ } - replace{ @atom:323 @atom:323_bCM_aCM_dCM_iCM } - replace{ @atom:324 @atom:324_bCM_aCM_dCM_iCM } - replace{ @atom:325 @atom:325_bH~_aH~_dH~_iH~ } - replace{ @atom:326 @atom:326_bO~_aO~_dO~_iO~ } - replace{ @atom:327 @atom:327_bH~_aH~_dH~_iH~ } - replace{ @atom:328 @atom:328_bO~_aO~_dO~_iO~ } - replace{ @atom:329 @atom:329_bHC_aHC_dHC_iHC } - replace{ @atom:330 @atom:330_bHC_aHC_dHC_iHC } - replace{ @atom:331 @atom:331_bCT_aCT_dCT_iCT } - replace{ @atom:332 @atom:332_bHC_aHC_dHC_iHC } - replace{ @atom:333 @atom:333_bNA_aNA_dNA_iNA } - replace{ @atom:334 @atom:334_bC~_aC~_dC~_iC~ } - replace{ @atom:335 @atom:335_bNC_aNC_dNC_iNC } - replace{ @atom:336 @atom:336_bCA_aCA_dCA_iCA } - replace{ @atom:337 @atom:337_bCM_aCM_dCM_iCM } - replace{ @atom:338 @atom:338_bCM_aCM_dCM_iCM } - replace{ @atom:339 @atom:339_bH~_aH~_dH~_iH~ } - replace{ @atom:340 @atom:340_bO~_aO~_dO~_iO~ } - replace{ @atom:341 @atom:341_bN2_aN2_dN2_iN2 } - replace{ @atom:342 @atom:342_bH~_aH~_dH~_iH~ } - replace{ @atom:343 @atom:343_bH~_aH~_dH~_iH~ } - replace{ @atom:344 @atom:344_bHC_aHC_dHC_iHC } - replace{ @atom:345 @atom:345_bHA_aHA_dHA_iHA } - replace{ @atom:346 @atom:346_bNC_aNC_dNC_iNC } - replace{ @atom:347 @atom:347_bCQ_aCQ_dCQ_iCQ } - replace{ @atom:348 @atom:348_bNC_aNC_dNC_iNC } - replace{ @atom:349 @atom:349_bCB_aCB_dCB_iCB } - replace{ @atom:350 @atom:350_bCB_aCB_dCB_iCB } - replace{ @atom:351 @atom:351_bCA_aCA_dCA_iCA } - replace{ @atom:352 @atom:352_bNB_aNB_dNB_iNB } - replace{ @atom:353 @atom:353_bCR_aCR_dCR_iCR } - replace{ @atom:354 @atom:354_bNA_aNA_dNA_iNA } - replace{ @atom:355 @atom:355_bHA_aHA_dHA_iHA } - replace{ @atom:356 @atom:356_bN2_aN2_dN2_iN2 } - replace{ @atom:357 @atom:357_bH~_aH~_dH~_iH~ } - replace{ @atom:358 @atom:358_bH~_aH~_dH~_iH~ } - replace{ @atom:359 @atom:359_bHA_aHA_dHA_iHA } - replace{ @atom:360 @atom:360_bH~_aH~_dH~_iH~ } - replace{ @atom:361 @atom:361_bNA_aNA_dNA_iNA } - replace{ @atom:362 @atom:362_bCA_aCA_dCA_iCA } - replace{ @atom:363 @atom:363_bNC_aNC_dNC_iNC } - replace{ @atom:364 @atom:364_bCB_aCB_dCB_iCB } - replace{ @atom:365 @atom:365_bCB_aCB_dCB_iCB } - replace{ @atom:366 @atom:366_bC~_aC~_dC~_iC~ } - replace{ @atom:367 @atom:367_bH~_aH~_dH~_iH~ } - replace{ @atom:368 @atom:368_bN2_aN2_dN2_iN2 } - replace{ @atom:369 @atom:369_bH~_aH~_dH~_iH~ } - replace{ @atom:370 @atom:370_bO~_aO~_dO~_iO~ } - replace{ @atom:371 @atom:371_bCT_aCT_dCT_iCT } - replace{ @atom:372 @atom:372_bHC_aHC_dHC_iHC } - replace{ @atom:373 @atom:373_bCT_aCT_dCT_iCT } - replace{ @atom:374 @atom:374_bHC_aHC_dHC_iHC } - replace{ @atom:375 @atom:375_bCT_aCT_dCT_iCT } - replace{ @atom:376 @atom:376_bHC_aHC_dHC_iHC } - replace{ @atom:377 @atom:377_bNA_aNA_dNA_iNA } - replace{ @atom:378 @atom:378_bC~_aC~_dC~_iC~ } - replace{ @atom:379 @atom:379_bNA_aNA_dNA_iNA } - replace{ @atom:380 @atom:380_bCA_aCA_dCA_iCA } - replace{ @atom:381 @atom:381_bCM_aCM_dCM_iCM } - replace{ @atom:382 @atom:382_bCM_aCM_dCM_iCM } - replace{ @atom:383 @atom:383_bH~_aH~_dH~_iH~ } - replace{ @atom:384 @atom:384_bO~_aO~_dO~_iO~ } - replace{ @atom:385 @atom:385_bH~_aH~_dH~_iH~ } - replace{ @atom:386 @atom:386_bN2_aN2_dN2_iN2 } - replace{ @atom:387 @atom:387_bH~_aH~_dH~_iH~ } - replace{ @atom:388 @atom:388_bH~_aH~_dH~_iH~ } - replace{ @atom:389 @atom:389_bHA_aHA_dHA_iHA } - replace{ @atom:390 @atom:390_bHA_aHA_dHA_iHA } - replace{ @atom:391 @atom:391_bCT_aCT_dCT_iCT } - replace{ @atom:392 @atom:392_bHC_aHC_dHC_iHC } - replace{ @atom:393 @atom:393_bP~_aP~_dP~_iP~ } - replace{ @atom:394 @atom:394_bO2_aO2_dO2_iO2 } - replace{ @atom:395 @atom:395_bOS_aOS_dOS_iOS } - replace{ @atom:396 @atom:396_bCT_aCT_dCT_iCT } - replace{ @atom:397 @atom:397_bCM_aCM_dCM_iCM } - replace{ @atom:398 @atom:398_bCl_aCl_dCl_iCl } - replace{ @atom:399 @atom:399_bCM_aCM_dCM_iCM } - replace{ @atom:400 @atom:400_bF~_aF~_dF~_iF~ } - replace{ @atom:401 @atom:401_bCl_aCl_dCl_iCl } - replace{ @atom:402 @atom:402_bBr_aBr_dBr_iBr } - replace{ @atom:403 @atom:403_bI~_aI~_dI~_iI~ } - replace{ @atom:405 @atom:405_bN3_aN3_dN3_iN3 } - replace{ @atom:406 @atom:406_bLi_aLi_dLi_iLi } - replace{ @atom:407 @atom:407_bNa_aNa_dNa_iNa } - replace{ @atom:408 @atom:408_bK~_aK~_dK~_iK~ } - replace{ @atom:409 @atom:409_bRb_aRb_dRb_iRb } - replace{ @atom:410 @atom:410_bCs_aCs_dCs_iCs } - replace{ @atom:411 @atom:411_bMg_aMg_dMg_iMg } - replace{ @atom:412 @atom:412_bCa_aCa_dCa_iCa } - replace{ @atom:413 @atom:413_bSr_aSr_dSr_iSr } - replace{ @atom:414 @atom:414_bBa_aBa_dBa_iBa } - replace{ @atom:415 @atom:415_bC3_aC3_dC3_iC3 } - replace{ @atom:416 @atom:416_bHC_aHC_dHC_iHC } - replace{ @atom:417 @atom:417_bSH_aSH_dSH_iSH } - replace{ @atom:418 @atom:418_bC3_aC3_dC3_iC3 } - replace{ @atom:419 @atom:419_bHC_aHC_dHC_iHC } - replace{ @atom:420 @atom:420_bOH_aOH_dOH_iOH } - replace{ @atom:421 @atom:421_bCT_aCT_dCT_iCT } - replace{ @atom:422 @atom:422_bHC_aHC_dHC_iHC } - replace{ @atom:423 @atom:423_bCZ_aCZ_dCZ_iCZ } - replace{ @atom:424 @atom:424_bNZ_aNZ_dNZ_iNZ } - replace{ @atom:425 @atom:425_bC3_aC3_dC3_iC3 } - replace{ @atom:426 @atom:426_bHC_aHC_dHC_iHC } - replace{ @atom:427 @atom:427_bNC_aNC_dNC_iNC } - replace{ @atom:428 @atom:428_bH~_aH~_dH~_iH~ } - replace{ @atom:429 @atom:429_bC3_aC3_dC3_iC3 } - replace{ @atom:430 @atom:430_bHC_aHC_dHC_iHC } - replace{ @atom:431 @atom:431_bCT_aCT_dCT_iCT } - replace{ @atom:432 @atom:432_bHC_aHC_dHC_iHC } - replace{ @atom:433 @atom:433_bLP_aLP_dLP_iLP } - replace{ @atom:434 @atom:434_bOH_aOH_dOH_iOH } - replace{ @atom:435 @atom:435_bHO_aHO_dHO_iHO } - replace{ @atom:436 @atom:436_bU~_aU~_dU~_iU~ } - replace{ @atom:437 @atom:437_bOU_aOU_dOU_iOU } - replace{ @atom:438 @atom:438_bCT_aCT_dCT_iCT } - replace{ @atom:439 @atom:439_bOS_aOS_dOS_iOS } - replace{ @atom:440 @atom:440_bP~_aP~_dP~_iP~ } - replace{ @atom:441 @atom:441_bO2_aO2_dO2_iO2 } - replace{ @atom:442 @atom:442_bOS_aOS_dOS_iOS } - replace{ @atom:443 @atom:443_bCT_aCT_dCT_iCT } - replace{ @atom:444 @atom:444_bHC_aHC_dHC_iHC } - replace{ @atom:445 @atom:445_bP~_aP~_dP~_iP~ } - replace{ @atom:446 @atom:446_bO2_aO2_dO2_iO2 } - replace{ @atom:447 @atom:447_bOS_aOS_dOS_iOS } - replace{ @atom:448 @atom:448_bCT_aCT_dCT_iCT } - replace{ @atom:449 @atom:449_bHC_aHC_dHC_iHC } - replace{ @atom:450 @atom:450_bP~_aP~_dP~_iP~ } - replace{ @atom:451 @atom:451_bO2_aO2_dO2_iO2 } - replace{ @atom:452 @atom:452_bOS_aOS_dOS_iOS } - replace{ @atom:453 @atom:453_bCT_aCT_dCT_iCT } - replace{ @atom:454 @atom:454_bHC_aHC_dHC_iHC } - replace{ @atom:455 @atom:455_bCT_aCT_dCT_iCT } - replace{ @atom:456 @atom:456_bHC_aHC_dHC_iHC } - replace{ @atom:457 @atom:457_bCA_aCA_dCA_iCA } - replace{ @atom:458 @atom:458_bCT_aCT_dCT_iCT } - replace{ @atom:459 @atom:459_bHC_aHC_dHC_iHC } - replace{ @atom:460 @atom:460_bCA_aCA_dCA_iCA } - replace{ @atom:461 @atom:461_bCT_aCT_dCT_iCT } - replace{ @atom:462 @atom:462_bHC_aHC_dHC_iHC } - replace{ @atom:463 @atom:463_bCA_aCA_dCA_iCA } - replace{ @atom:464 @atom:464_bCT_aCT_dCT_iCT } - replace{ @atom:465 @atom:465_bC~_aC~_dC~_iC~ } - replace{ @atom:466 @atom:466_bO~_aO~_dO~_iO~ } - replace{ @atom:467 @atom:467_bOS_aOS_dOS_iOS } - replace{ @atom:468 @atom:468_bCT_aCT_dCT_iCT } - replace{ @atom:469 @atom:469_bHC_aHC_dHC_iHC } - replace{ @atom:470 @atom:470_bC~_aC~_dC~_iC~ } - replace{ @atom:471 @atom:471_bC~_aC~_dC~_iC~ } - replace{ @atom:472 @atom:472_bCA_aCA_dCA_iCA } - replace{ @atom:473 @atom:473_bOS_aOS_dOS_iOS } - replace{ @atom:474 @atom:474_bSY_aSY_dSY_iSY } - replace{ @atom:475 @atom:475_bOY_aOY_dOY_iOY } - replace{ @atom:476 @atom:476_bCT_aCT_dCT_iCT } - replace{ @atom:477 @atom:477_bHC_aHC_dHC_iHC } - replace{ @atom:478 @atom:478_bN~_aN~_dN~_iN~ } - replace{ @atom:479 @atom:479_bH~_aH~_dH~_iH~ } - replace{ @atom:480 @atom:480_bN~_aN~_dN~_iN~ } - replace{ @atom:481 @atom:481_bH~_aH~_dH~_iH~ } - replace{ @atom:482 @atom:482_bCT_aCT_dCT_iCT } - replace{ @atom:483 @atom:483_bHC_aHC_dHC_iHC } - replace{ @atom:484 @atom:484_bCT_aCT_dCT_iCT } - replace{ @atom:485 @atom:485_bHC_aHC_dHC_iHC } - replace{ @atom:486 @atom:486_bCT_aCT_dCT_iCT } - replace{ @atom:487 @atom:487_bHC_aHC_dHC_iHC } - replace{ @atom:488 @atom:488_bCA_aCA_dCA_iCA } - replace{ @atom:489 @atom:489_bCA_aCA_dCA_iCA } - replace{ @atom:490 @atom:490_bCT_aCT_dCT_iCT } - replace{ @atom:491 @atom:491_bCT_aCT_dCT_iCT } - replace{ @atom:492 @atom:492_bCT_aCT_dCT_iCT } - replace{ @atom:493 @atom:493_bSY_aSY_dSY_iSY } - replace{ @atom:494 @atom:494_bOY_aOY_dOY_iOY } - replace{ @atom:495 @atom:495_bSZ_aSZ_dSZ_iSZ } - replace{ @atom:496 @atom:496_bSZ_aSZ_dSZ_iSZ } - replace{ @atom:497 @atom:497_bOY_aOY_dOY_iOY } - replace{ @atom:498 @atom:498_bCT_aCT_dCT_iCT } - replace{ @atom:499 @atom:499_bCT_aCT_dCT_iCT } - replace{ @atom:500 @atom:500_bCS_aCS_dCS_iCS } - replace{ @atom:501 @atom:501_bCB_aCB_dCB_iCB } - replace{ @atom:502 @atom:502_bCN_aCN_dCN_iCN } - replace{ @atom:503 @atom:503_bNA_aNA_dNA_iNA } - replace{ @atom:504 @atom:504_bH~_aH~_dH~_iH~ } - replace{ @atom:505 @atom:505_bCT_aCT_dCT_iCT } - replace{ @atom:506 @atom:506_bCR_aCR_dCR_iCR } - replace{ @atom:507 @atom:507_bCV_aCV_dCV_iCV } - replace{ @atom:508 @atom:508_bCW_aCW_dCW_iCW } - replace{ @atom:509 @atom:509_bCR_aCR_dCR_iCR } - replace{ @atom:510 @atom:510_bCX_aCX_dCX_iCX } - replace{ @atom:511 @atom:511_bNB_aNB_dNB_iNB } - replace{ @atom:512 @atom:512_bNA_aNA_dNA_iNA } - replace{ @atom:513 @atom:513_bH~_aH~_dH~_iH~ } - replace{ @atom:514 @atom:514_bCW_aCW_dCW_iCW } - replace{ @atom:515 @atom:515_bCT_aCT_dCT_iCT } - replace{ @atom:516 @atom:516_bCT_aCT_dCT_iCT } - replace{ @atom:517 @atom:517_bCM_aCM_dCM_iCM } - replace{ @atom:518 @atom:518_bCM_aCM_dCM_iCM } - replace{ @atom:519 @atom:519_bC!_aC!_dC!_iC! } - replace{ @atom:520 @atom:520_bNC_aNC_dNC_iNC } - replace{ @atom:521 @atom:521_bCA_aCA_dCA_iCA } - replace{ @atom:522 @atom:522_bCA_aCA_dCA_iCA } - replace{ @atom:523 @atom:523_bCA_aCA_dCA_iCA } - replace{ @atom:524 @atom:524_bHA_aHA_dHA_iHA } - replace{ @atom:525 @atom:525_bHA_aHA_dHA_iHA } - replace{ @atom:526 @atom:526_bHA_aHA_dHA_iHA } - replace{ @atom:527 @atom:527_bNC_aNC_dNC_iNC } - replace{ @atom:528 @atom:528_bCA_aCA_dCA_iCA } - replace{ @atom:529 @atom:529_bHA_aHA_dHA_iHA } - replace{ @atom:530 @atom:530_bNC_aNC_dNC_iNC } - replace{ @atom:531 @atom:531_bCQ_aCQ_dCQ_iCQ } - replace{ @atom:532 @atom:532_bCA_aCA_dCA_iCA } - replace{ @atom:533 @atom:533_bCA_aCA_dCA_iCA } - replace{ @atom:534 @atom:534_bHA_aHA_dHA_iHA } - replace{ @atom:535 @atom:535_bHA_aHA_dHA_iHA } - replace{ @atom:536 @atom:536_bHA_aHA_dHA_iHA } - replace{ @atom:537 @atom:537_bNC_aNC_dNC_iNC } - replace{ @atom:538 @atom:538_bCA_aCA_dCA_iCA } - replace{ @atom:539 @atom:539_bCA_aCA_dCA_iCA } - replace{ @atom:540 @atom:540_bHA_aHA_dHA_iHA } - replace{ @atom:541 @atom:541_bHA_aHA_dHA_iHA } - replace{ @atom:542 @atom:542_bNA_aNA_dNA_iNA } - replace{ @atom:543 @atom:543_bCW_aCW_dCW_iCW } - replace{ @atom:544 @atom:544_bCS_aCS_dCS_iCS } - replace{ @atom:545 @atom:545_bH~_aH~_dH~_iH~ } - replace{ @atom:546 @atom:546_bHA_aHA_dHA_iHA } - replace{ @atom:547 @atom:547_bHA_aHA_dHA_iHA } - replace{ @atom:548 @atom:548_bNA_aNA_dNA_iNA } - replace{ @atom:549 @atom:549_bNB_aNB_dNB_iNB } - replace{ @atom:550 @atom:550_bCU_aCU_dCU_iCU } - replace{ @atom:551 @atom:551_bCS_aCS_dCS_iCS } - replace{ @atom:552 @atom:552_bCW_aCW_dCW_iCW } - replace{ @atom:553 @atom:553_bH~_aH~_dH~_iH~ } - replace{ @atom:554 @atom:554_bHA_aHA_dHA_iHA } - replace{ @atom:555 @atom:555_bHA_aHA_dHA_iHA } - replace{ @atom:556 @atom:556_bHA_aHA_dHA_iHA } - replace{ @atom:557 @atom:557_bNA_aNA_dNA_iNA } - replace{ @atom:558 @atom:558_bCR_aCR_dCR_iCR } - replace{ @atom:559 @atom:559_bNB_aNB_dNB_iNB } - replace{ @atom:560 @atom:560_bCV_aCV_dCV_iCV } - replace{ @atom:561 @atom:561_bCW_aCW_dCW_iCW } - replace{ @atom:562 @atom:562_bH~_aH~_dH~_iH~ } - replace{ @atom:563 @atom:563_bHA_aHA_dHA_iHA } - replace{ @atom:564 @atom:564_bHA_aHA_dHA_iHA } - replace{ @atom:565 @atom:565_bHA_aHA_dHA_iHA } - replace{ @atom:566 @atom:566_bOA_aOA_dOA_iOA } - replace{ @atom:567 @atom:567_bCW_aCW_dCW_iCW } - replace{ @atom:568 @atom:568_bCS_aCS_dCS_iCS } - replace{ @atom:569 @atom:569_bHA_aHA_dHA_iHA } - replace{ @atom:570 @atom:570_bHA_aHA_dHA_iHA } - replace{ @atom:571 @atom:571_bOS_aOS_dOS_iOS } - replace{ @atom:572 @atom:572_bCR_aCR_dCR_iCR } - replace{ @atom:573 @atom:573_bNB_aNB_dNB_iNB } - replace{ @atom:574 @atom:574_bCV_aCV_dCV_iCV } - replace{ @atom:575 @atom:575_bCW_aCW_dCW_iCW } - replace{ @atom:576 @atom:576_bHA_aHA_dHA_iHA } - replace{ @atom:577 @atom:577_bHA_aHA_dHA_iHA } - replace{ @atom:578 @atom:578_bHA_aHA_dHA_iHA } - replace{ @atom:579 @atom:579_bOS_aOS_dOS_iOS } - replace{ @atom:580 @atom:580_bNB_aNB_dNB_iNB } - replace{ @atom:581 @atom:581_bCU_aCU_dCU_iCU } - replace{ @atom:582 @atom:582_bCS_aCS_dCS_iCS } - replace{ @atom:583 @atom:583_bCW_aCW_dCW_iCW } - replace{ @atom:584 @atom:584_bHA_aHA_dHA_iHA } - replace{ @atom:585 @atom:585_bHA_aHA_dHA_iHA } - replace{ @atom:586 @atom:586_bHA_aHA_dHA_iHA } - replace{ @atom:587 @atom:587_bNA_aNA_dNA_iNA } - replace{ @atom:588 @atom:588_bCW_aCW_dCW_iCW } - replace{ @atom:589 @atom:589_bCS_aCS_dCS_iCS } - replace{ @atom:590 @atom:590_bCA_aCA_dCA_iCA } - replace{ @atom:591 @atom:591_bCA_aCA_dCA_iCA } - replace{ @atom:592 @atom:592_bCA_aCA_dCA_iCA } - replace{ @atom:593 @atom:593_bCA_aCA_dCA_iCA } - replace{ @atom:594 @atom:594_bCW_aCW_dCW_iCW } - replace{ @atom:595 @atom:595_bCS_aCS_dCS_iCS } - replace{ @atom:596 @atom:596_bH~_aH~_dH~_iH~ } - replace{ @atom:597 @atom:597_bHA_aHA_dHA_iHA } - replace{ @atom:598 @atom:598_bHA_aHA_dHA_iHA } - replace{ @atom:599 @atom:599_bHA_aHA_dHA_iHA } - replace{ @atom:600 @atom:600_bHA_aHA_dHA_iHA } - replace{ @atom:601 @atom:601_bHA_aHA_dHA_iHA } - replace{ @atom:602 @atom:602_bHA_aHA_dHA_iHA } - replace{ @atom:603 @atom:603_bNC_aNC_dNC_iNC } - replace{ @atom:604 @atom:604_bCA_aCA_dCA_iCA } - replace{ @atom:605 @atom:605_bCA_aCA_dCA_iCA } - replace{ @atom:606 @atom:606_bCA_aCA_dCA_iCA } - replace{ @atom:607 @atom:607_bCA_aCA_dCA_iCA } - replace{ @atom:608 @atom:608_bCA_aCA_dCA_iCA } - replace{ @atom:609 @atom:609_bCA_aCA_dCA_iCA } - replace{ @atom:610 @atom:610_bCA_aCA_dCA_iCA } - replace{ @atom:611 @atom:611_bCA_aCA_dCA_iCA } - replace{ @atom:612 @atom:612_bCA_aCA_dCA_iCA } - replace{ @atom:613 @atom:613_bHA_aHA_dHA_iHA } - replace{ @atom:614 @atom:614_bHA_aHA_dHA_iHA } - replace{ @atom:615 @atom:615_bHA_aHA_dHA_iHA } - replace{ @atom:616 @atom:616_bHA_aHA_dHA_iHA } - replace{ @atom:617 @atom:617_bHA_aHA_dHA_iHA } - replace{ @atom:618 @atom:618_bHA_aHA_dHA_iHA } - replace{ @atom:619 @atom:619_bHA_aHA_dHA_iHA } - replace{ @atom:620 @atom:620_bNC_aNC_dNC_iNC } - replace{ @atom:621 @atom:621_bCQ_aCQ_dCQ_iCQ } - replace{ @atom:622 @atom:622_bNC_aNC_dNC_iNC } - replace{ @atom:623 @atom:623_bCB_aCB_dCB_iCB } - replace{ @atom:624 @atom:624_bCB_aCB_dCB_iCB } - replace{ @atom:625 @atom:625_bCA_aCA_dCA_iCA } - replace{ @atom:626 @atom:626_bNB_aNB_dNB_iNB } - replace{ @atom:627 @atom:627_bCR_aCR_dCR_iCR } - replace{ @atom:628 @atom:628_bNA_aNA_dNA_iNA } - replace{ @atom:629 @atom:629_bHA_aHA_dHA_iHA } - replace{ @atom:630 @atom:630_bHA_aHA_dHA_iHA } - replace{ @atom:631 @atom:631_bHA_aHA_dHA_iHA } - replace{ @atom:632 @atom:632_bH~_aH~_dH~_iH~ } - replace{ @atom:633 @atom:633_bSA_aSA_dSA_iSA } - replace{ @atom:634 @atom:634_bCR_aCR_dCR_iCR } - replace{ @atom:635 @atom:635_bNB_aNB_dNB_iNB } - replace{ @atom:636 @atom:636_bCV_aCV_dCV_iCV } - replace{ @atom:637 @atom:637_bCW_aCW_dCW_iCW } - replace{ @atom:638 @atom:638_bHA_aHA_dHA_iHA } - replace{ @atom:639 @atom:639_bHA_aHA_dHA_iHA } - replace{ @atom:640 @atom:640_bHA_aHA_dHA_iHA } - replace{ @atom:641 @atom:641_bNC_aNC_dNC_iNC } - replace{ @atom:642 @atom:642_bCQ_aCQ_dCQ_iCQ } - replace{ @atom:643 @atom:643_bHA_aHA_dHA_iHA } - replace{ @atom:644 @atom:644_bCA_aCA_dCA_iCA } - replace{ @atom:645 @atom:645_bCT_aCT_dCT_iCT } - replace{ @atom:646 @atom:646_bNC_aNC_dNC_iNC } - replace{ @atom:647 @atom:647_bCA_aCA_dCA_iCA } - replace{ @atom:648 @atom:648_bCA_aCA_dCA_iCA } - replace{ @atom:649 @atom:649_bCA_aCA_dCA_iCA } - replace{ @atom:650 @atom:650_bCA_aCA_dCA_iCA } - replace{ @atom:651 @atom:651_bCA_aCA_dCA_iCA } - replace{ @atom:652 @atom:652_bCA_aCA_dCA_iCA } - replace{ @atom:653 @atom:653_bHA_aHA_dHA_iHA } - replace{ @atom:654 @atom:654_bHA_aHA_dHA_iHA } - replace{ @atom:655 @atom:655_bHA_aHA_dHA_iHA } - replace{ @atom:656 @atom:656_bHA_aHA_dHA_iHA } - replace{ @atom:657 @atom:657_bNA_aNA_dNA_iNA } - replace{ @atom:658 @atom:658_bCR_aCR_dCR_iCR } - replace{ @atom:659 @atom:659_bNB_aNB_dNB_iNB } - replace{ @atom:660 @atom:660_bCV_aCV_dCV_iCV } - replace{ @atom:661 @atom:661_bCW_aCW_dCW_iCW } - replace{ @atom:662 @atom:662_bCT_aCT_dCT_iCT } - replace{ @atom:663 @atom:663_bHA_aHA_dHA_iHA } - replace{ @atom:664 @atom:664_bHA_aHA_dHA_iHA } - replace{ @atom:665 @atom:665_bHA_aHA_dHA_iHA } - replace{ @atom:666 @atom:666_bHC_aHC_dHC_iHC } - replace{ @atom:667 @atom:667_bCT_aCT_dCT_iCT } - replace{ @atom:668 @atom:668_bCT_aCT_dCT_iCT } - replace{ @atom:669 @atom:669_bCT_aCT_dCT_iCT } - replace{ @atom:670 @atom:670_bCT_aCT_dCT_iCT } - replace{ @atom:671 @atom:671_bCT_aCT_dCT_iCT } - replace{ @atom:672 @atom:672_bCT_aCT_dCT_iCT } - replace{ @atom:673 @atom:673_bCT_aCT_dCT_iCT } - replace{ @atom:674 @atom:674_bCT_aCT_dCT_iCT } - replace{ @atom:675 @atom:675_bCT_aCT_dCT_iCT } - replace{ @atom:676 @atom:676_bCT_aCT_dCT_iCT } - replace{ @atom:677 @atom:677_bCT_aCT_dCT_iCT } - replace{ @atom:678 @atom:678_bCT_aCT_dCT_iCT } - replace{ @atom:679 @atom:679_bCT_aCT_dCT_iCT } - replace{ @atom:680 @atom:680_bCT_aCT_dCT_iCT } - replace{ @atom:681 @atom:681_bCT_aCT_dCT_iCT } - replace{ @atom:682 @atom:682_bSH_aSH_dSH_iSH } - replace{ @atom:683 @atom:683_bHS_aHS_dHS_iHS } - replace{ @atom:684 @atom:684_bCA_aCA_dCA_iCA } - replace{ @atom:685 @atom:685_bC^_aC^_dC^_iC^ } - replace{ @atom:686 @atom:686_bN^_aN^_dN^_iN^ } - replace{ @atom:687 @atom:687_bCY_aCY_dCY_iCY } - replace{ @atom:688 @atom:688_bCY_aCY_dCY_iCY } - replace{ @atom:689 @atom:689_bCT_aCT_dCT_iCT } - replace{ @atom:690 @atom:690_bC!_aC!_dC!_iC! } - replace{ @atom:691 @atom:691_bC!_aC!_dC!_iC! } - replace{ @atom:692 @atom:692_bC!_aC!_dC!_iC! } - replace{ @atom:693 @atom:693_bC!_aC!_dC!_iC! } - replace{ @atom:694 @atom:694_bC!_aC!_dC!_iC! } - replace{ @atom:695 @atom:695_bC!_aC!_dC!_iC! } - replace{ @atom:696 @atom:696_bS~_aS~_dS~_iS~ } - replace{ @atom:697 @atom:697_bAc_aAc_dAc_iAc } - replace{ @atom:698 @atom:698_bTh_aTh_dTh_iTh } - replace{ @atom:699 @atom:699_bAm_aAm_dAm_iAm } - replace{ @atom:700 @atom:700_bC+_aC+_dC+_iC+ } - replace{ @atom:701 @atom:701_bCT_aCT_dCT_iCT } - replace{ @atom:702 @atom:702_bHC_aHC_dHC_iHC } - replace{ @atom:703 @atom:703_bLa_aLa_dLa_iLa } - replace{ @atom:704 @atom:704_bNd_aNd_dNd_iNd } - replace{ @atom:705 @atom:705_bEu_aEu_dEu_iEu } - replace{ @atom:706 @atom:706_bGd_aGd_dGd_iGd } - replace{ @atom:707 @atom:707_bYb_aYb_dYb_iYb } - replace{ @atom:708 @atom:708_bCM_aCM_dCM_iCM } - replace{ @atom:709 @atom:709_bCl_aCl_dCl_iCl } - replace{ @atom:710 @atom:710_bHC_aHC_dHC_iHC } - replace{ @atom:711 @atom:711_bCY_aCY_dCY_iCY } - replace{ @atom:712 @atom:712_bCY_aCY_dCY_iCY } - replace{ @atom:713 @atom:713_bCY_aCY_dCY_iCY } - replace{ @atom:714 @atom:714_bCY_aCY_dCY_iCY } - replace{ @atom:715 @atom:715_bCY_aCY_dCY_iCY } - replace{ @atom:716 @atom:716_bCY_aCY_dCY_iCY } - replace{ @atom:718 @atom:718_bCA_aCA_dCA_iCA } - replace{ @atom:719 @atom:719_bF~_aF~_dF~_iF~ } - replace{ @atom:720 @atom:720_bCA_aCA_dCA_iCA } - replace{ @atom:721 @atom:721_bF~_aF~_dF~_iF~ } - replace{ @atom:722 @atom:722_bBr_aBr_dBr_iBr } - replace{ @atom:723 @atom:723_bC2_aC2_dC2_iC2 } - replace{ @atom:724 @atom:724_bCA_aCA_dCA_iCA } - replace{ @atom:725 @atom:725_bCT_aCT_dCT_iCT } - replace{ @atom:726 @atom:726_bF~_aF~_dF~_iF~ } - replace{ @atom:727 @atom:727_bCA_aCA_dCA_iCA } - replace{ @atom:728 @atom:728_bF~_aF~_dF~_iF~ } - replace{ @atom:729 @atom:729_bCA_aCA_dCA_iCA } - replace{ @atom:730 @atom:730_bBr_aBr_dBr_iBr } - replace{ @atom:731 @atom:731_bCA_aCA_dCA_iCA } - replace{ @atom:732 @atom:732_bI~_aI~_dI~_iI~ } - replace{ @atom:733 @atom:733_bCY_aCY_dCY_iCY } - replace{ @atom:734 @atom:734_bSH_aSH_dSH_iSH } - replace{ @atom:735 @atom:735_bCA_aCA_dCA_iCA } - replace{ @atom:736 @atom:736_bCA_aCA_dCA_iCA } - replace{ @atom:737 @atom:737_bCA_aCA_dCA_iCA } - replace{ @atom:738 @atom:738_bCA_aCA_dCA_iCA } - replace{ @atom:739 @atom:739_bCA_aCA_dCA_iCA } - replace{ @atom:740 @atom:740_bHA_aHA_dHA_iHA } - replace{ @atom:741 @atom:741_bHA_aHA_dHA_iHA } - replace{ @atom:742 @atom:742_bCA_aCA_dCA_iCA } - replace{ @atom:743 @atom:743_bN2_aN2_dN2_iN2 } - replace{ @atom:744 @atom:744_bH~_aH~_dH~_iH~ } - replace{ @atom:745 @atom:745_bH~_aH~_dH~_iH~ } - replace{ @atom:746 @atom:746_bHA_aHA_dHA_iHA } - replace{ @atom:747 @atom:747_bCT_aCT_dCT_iCT } - replace{ @atom:748 @atom:748_bCT_aCT_dCT_iCT } - replace{ @atom:749 @atom:749_bNY_aNY_dNY_iNY } - replace{ @atom:750 @atom:750_bNC_aNC_dNC_iNC } - replace{ @atom:751 @atom:751_bNY_aNY_dNY_iNY } - replace{ @atom:752 @atom:752_bCA_aCA_dCA_iCA } - replace{ @atom:753 @atom:753_bNZ_aNZ_dNZ_iNZ } - replace{ @atom:754 @atom:754_bCZ_aCZ_dCZ_iCZ } - replace{ @atom:755 @atom:755_bCT_aCT_dCT_iCT } - replace{ @atom:756 @atom:756_bCT_aCT_dCT_iCT } - replace{ @atom:757 @atom:757_bCT_aCT_dCT_iCT } - replace{ @atom:758 @atom:758_bCT_aCT_dCT_iCT } - replace{ @atom:759 @atom:759_bHC_aHC_dHC_iHC } - replace{ @atom:760 @atom:760_bNO_aNO_dNO_iNO } - replace{ @atom:761 @atom:761_bON_aON_dON_iON } - replace{ @atom:762 @atom:762_bCT_aCT_dCT_iCT } - replace{ @atom:763 @atom:763_bHC_aHC_dHC_iHC } - replace{ @atom:764 @atom:764_bCT_aCT_dCT_iCT } - replace{ @atom:765 @atom:765_bCT_aCT_dCT_iCT } - replace{ @atom:766 @atom:766_bCT_aCT_dCT_iCT } - replace{ @atom:767 @atom:767_bNO_aNO_dNO_iNO } - replace{ @atom:768 @atom:768_bCA_aCA_dCA_iCA } - replace{ @atom:769 @atom:769_bCT_aCT_dCT_iCT } - replace{ @atom:770 @atom:770_bNC_aNC_dNC_iNC } - replace{ @atom:771 @atom:771_bO~_aO~_dO~_iO~ } - replace{ @atom:772 @atom:772_bC~_aC~_dC~_iC~ } - replace{ @atom:773 @atom:773_bOS_aOS_dOS_iOS } - replace{ @atom:774 @atom:774_bCT_aCT_dCT_iCT } - replace{ @atom:775 @atom:775_bCT_aCT_dCT_iCT } - replace{ @atom:776 @atom:776_bCT_aCT_dCT_iCT } - replace{ @atom:777 @atom:777_bHC_aHC_dHC_iHC } - replace{ @atom:778 @atom:778_bHC_aHC_dHC_iHC } - replace{ @atom:779 @atom:779_bHC_aHC_dHC_iHC } - replace{ @atom:780 @atom:780_bOS_aOS_dOS_iOS } - replace{ @atom:781 @atom:781_bP+_aP+_dP+_iP+ } - replace{ @atom:782 @atom:782_bCT_aCT_dCT_iCT } - replace{ @atom:783 @atom:783_bCT_aCT_dCT_iCT } - replace{ @atom:784 @atom:784_bHC_aHC_dHC_iHC } - replace{ @atom:785 @atom:785_bP~_aP~_dP~_iP~ } - replace{ @atom:786 @atom:786_bF~_aF~_dF~_iF~ } - replace{ @atom:787 @atom:787_bN~_aN~_dN~_iN~ } - replace{ @atom:788 @atom:788_bO~_aO~_dO~_iO~ } - replace{ @atom:789 @atom:789_bCT_aCT_dCT_iCT } - replace{ @atom:790 @atom:790_bCA_aCA_dCA_iCA } - replace{ @atom:791 @atom:791_bCF_aCF_dCF_iCF } - replace{ @atom:792 @atom:792_bF~_aF~_dF~_iF~ } - replace{ @atom:793 @atom:793_bCA_aCA_dCA_iCA } - replace{ @atom:794 @atom:794_bHC_aHC_dHC_iHC } - replace{ @atom:798 @atom:798_bCT_aCT_dCT_iCT } - replace{ @atom:799 @atom:799_bHC_aHC_dHC_iHC } - replace{ @atom:900 @atom:900_bNT_aNT_dNT_iNT } - replace{ @atom:901 @atom:901_bNT_aNT_dNT_iNT } - replace{ @atom:902 @atom:902_bNT_aNT_dNT_iNT } - replace{ @atom:903 @atom:903_bCT_aCT_dCT_iCT } - replace{ @atom:904 @atom:904_bCT_aCT_dCT_iCT } - replace{ @atom:905 @atom:905_bCT_aCT_dCT_iCT } - replace{ @atom:906 @atom:906_bCT_aCT_dCT_iCT } - replace{ @atom:907 @atom:907_bCT_aCT_dCT_iCT } - replace{ @atom:908 @atom:908_bCT_aCT_dCT_iCT } - replace{ @atom:909 @atom:909_bH~_aH~_dH~_iH~ } - replace{ @atom:910 @atom:910_bH~_aH~_dH~_iH~ } - replace{ @atom:911 @atom:911_bHC_aHC_dHC_iHC } - replace{ @atom:912 @atom:912_bCT_aCT_dCT_iCT } - replace{ @atom:913 @atom:913_bCT_aCT_dCT_iCT } - replace{ @atom:914 @atom:914_bCT_aCT_dCT_iCT } - replace{ @atom:915 @atom:915_bCT_aCT_dCT_iCT } - replace{ @atom:916 @atom:916_bCA_aCA_dCA_iCA } - replace{ @atom:917 @atom:917_bCA_aCA_dCA_iCA } - replace{ @atom:918 @atom:918_bCA_aCA_dCA_iCA } - replace{ @atom:919 @atom:919_bCT_aCT_dCT_iCT } - replace{ @atom:920 @atom:920_bCT_aCT_dCT_iCT } - replace{ @atom:921 @atom:921_bCT_aCT_dCT_iCT } - replace{ @atom:922 @atom:922_bCT_aCT_dCT_iCT } - replace{ @atom:923 @atom:923_bCT_aCT_dCT_iCT } - replace{ @atom:924 @atom:924_bCT_aCT_dCT_iCT } - replace{ @atom:925 @atom:925_bCZ_aCZ_dCZ_iCZ } - replace{ @atom:926 @atom:926_bHC_aHC_dHC_iHC } - replace{ @atom:927 @atom:927_bCT_aCT_dCT_iCT } - replace{ @atom:928 @atom:928_bCT_aCT_dCT_iCT } - replace{ @atom:929 @atom:929_bCT_aCT_dCT_iCT } - replace{ @atom:930 @atom:930_bCT_aCT_dCT_iCT } - replace{ @atom:931 @atom:931_bCO_aCO_dCO_iCO } - replace{ @atom:932 @atom:932_bCO_aCO_dCO_iCO } - replace{ @atom:933 @atom:933_bCO_aCO_dCO_iCO } - replace{ @atom:934 @atom:934_bOH_aOH_dOH_iOH } - replace{ @atom:935 @atom:935_bHO_aHO_dHO_iHO } - replace{ @atom:936 @atom:936_bN§_aN§_dN§_iN§ } - replace{ @atom:937 @atom:937_bN§_aN§_dN§_iN§ } - replace{ @atom:938 @atom:938_bN§_aN§_dN§_iN§ } - replace{ @atom:939 @atom:939_bCZ_aCZ_dCZ_iCZ } - replace{ @atom:940 @atom:940_bN3_aN3_dN3_iN3 } - replace{ @atom:941 @atom:941_bH3_aH3_dH3_iH3 } - replace{ @atom:942 @atom:942_bCT_aCT_dCT_iCT } - replace{ @atom:943 @atom:943_bCT_aCT_dCT_iCT } - replace{ @atom:944 @atom:944_bCT_aCT_dCT_iCT } - replace{ @atom:945 @atom:945_bCT_aCT_dCT_iCT } - replace{ @atom:946 @atom:946_bCW_aCW_dCW_iCW } - replace{ @atom:947 @atom:947_bCS_aCS_dCS_iCS } - replace{ @atom:948 @atom:948_bC!_aC!_dC!_iC! } - replace{ @atom:949 @atom:949_bC!_aC!_dC!_iC! } - replace{ @atom:950 @atom:950_bHC_aHC_dHC_iHC } - replace{ @atom:951 @atom:951_bCT_aCT_dCT_iCT } - replace{ @atom:952 @atom:952_bC~_aC~_dC~_iC~ } - replace{ @atom:953 @atom:953_bN3_aN3_dN3_iN3 } - replace{ @atom:954 @atom:954_bO2_aO2_dO2_iO2 } - replace{ @atom:955 @atom:955_bH3_aH3_dH3_iH3 } - replace{ @atom:956 @atom:956_bF~_aF~_dF~_iF~ } - replace{ @atom:957 @atom:957_bCT_aCT_dCT_iCT } - replace{ @atom:958 @atom:958_bHC_aHC_dHC_iHC } - replace{ @atom:959 @atom:959_bCT_aCT_dCT_iCT } - replace{ @atom:960 @atom:960_bCT_aCT_dCT_iCT } - replace{ @atom:961 @atom:961_bCF_aCF_dCF_iCF } - replace{ @atom:962 @atom:962_bCF_aCF_dCF_iCF } - replace{ @atom:963 @atom:963_bCF_aCF_dCF_iCF } - replace{ @atom:964 @atom:964_bCF_aCF_dCF_iCF } - replace{ @atom:965 @atom:965_bF~_aF~_dF~_iF~ } - replace{ @atom:966 @atom:966_bCT_aCT_dCT_iCT } - replace{ @atom:967 @atom:967_bHC_aHC_dHC_iHC } - replace{ @atom:968 @atom:968_bCT_aCT_dCT_iCT } - replace{ @atom:969 @atom:969_bCT_aCT_dCT_iCT } - replace{ @atom:970 @atom:970_bCl_aCl_dCl_iCl } - replace{ @atom:971 @atom:971_bCT_aCT_dCT_iCT } - replace{ @atom:972 @atom:972_bHC_aHC_dHC_iHC } - replace{ @atom:973 @atom:973_bCT_aCT_dCT_iCT } - replace{ @atom:974 @atom:974_bCT_aCT_dCT_iCT } - replace{ @atom:975 @atom:975_bBr_aBr_dBr_iBr } - replace{ @atom:976 @atom:976_bCT_aCT_dCT_iCT } - replace{ @atom:977 @atom:977_bHC_aHC_dHC_iHC } - replace{ @atom:978 @atom:978_bCT_aCT_dCT_iCT } - replace{ @atom:979 @atom:979_bCT_aCT_dCT_iCT } - replace{ @atom:980 @atom:980_bF~_aF~_dF~_iF~ } - replace{ @atom:981 @atom:981_bCl_aCl_dCl_iCl } - replace{ @atom:982 @atom:982_bBr_aBr_dBr_iBr } - replace{ @atom:983 @atom:983_bCA_aCA_dCA_iCA } - replace{ @atom:984 @atom:984_bOS_aOS_dOS_iOS } - replace{ @atom:985 @atom:985_bCT_aCT_dCT_iCT } - replace{ @atom:986 @atom:986_bF~_aF~_dF~_iF~ } - replace{ @atom:987 @atom:987_bN~_aN~_dN~_iN~ } - replace{ @atom:988 @atom:988_bCA_aCA_dCA_iCA } - replace{ @atom:989 @atom:989_bCT_aCT_dCT_iCT } - replace{ @atom:990 @atom:990_bC~_aC~_dC~_iC~ } - replace{ @atom:991 @atom:991_bC~_aC~_dC~_iC~ } - replace{ @atom:992 @atom:992_bO~_aO~_dO~_iO~ } - replace{ @atom:993 @atom:993_bN~_aN~_dN~_iN~ } - replace{ @atom:994 @atom:994_bH~_aH~_dH~_iH~ } - replace{ @atom:995 @atom:995_bOH_aOH_dOH_iOH } - replace{ @atom:996 @atom:996_bHO_aHO_dHO_iHO } - replace{ @atom:997 @atom:997_bCT_aCT_dCT_iCT } - replace{ @atom:998 @atom:998_bCT_aCT_dCT_iCT } - replace{ @atom:1000 @atom:1000_bC!_aC!_dC!_iC! } - replace{ @atom:1001 @atom:1001_bC!_aC!_dC!_iC! } - replace{ @atom:1002 @atom:1002_bC!_aC!_dC!_iC! } - replace{ @atom:1003 @atom:1003_bC!_aC!_dC!_iC! } - replace{ @atom:1004 @atom:1004_bCA_aCA_dCA_iCA } - replace{ @atom:1005 @atom:1005_bZn_aZn_dZn_iZn } - replace{ @atom:1006 @atom:1006_bXC_aXC_dXC_iXC } - replace{ @atom:1007 @atom:1007_bXB_aXB_dXB_iXB } - replace{ @atom:1008 @atom:1008_bXI_aXI_dXI_iXI } - replace{ @atom:1009 @atom:1009_bCA_aCA_dCA_iCA } - replace{ @atom:1010 @atom:1010_bCl_aCl_dCl_iCl } - replace{ @atom:1011 @atom:1011_bCT_aCT_dCT_iCT } - replace{ @atom:1012 @atom:1012_bCT_aCT_dCT_iCT } - replace{ @atom:1013 @atom:1013_bCT_aCT_dCT_iCT } - replace{ @atom:1014 @atom:1014_bI~_aI~_dI~_iI~ } - replace{ @atom:1015 @atom:1015_bHC_aHC_dHC_iHC } - replace{ @atom:1016 @atom:1016_bCA_aCA_dCA_iCA } - replace{ @atom:1017 @atom:1017_bBr_aBr_dBr_iBr } - replace{ @atom:1018 @atom:1018_bCA_aCA_dCA_iCA } - replace{ @atom:1019 @atom:1019_bI~_aI~_dI~_iI~ } - replace{ @atom:1021 @atom:1021_bN~_aN~_dN~_iN~ } - replace{ @atom:1022 @atom:1022_bCA_aCA_dCA_iCA } - replace{ @atom:1025 @atom:1025_bO^_aO^_dO^_iO^ } - replace{ @atom:1026 @atom:1026_bCY_aCY_dCY_iCY } - replace{ @atom:1027 @atom:1027_bCY_aCY_dCY_iCY } - replace{ @atom:1028 @atom:1028_bCY_aCY_dCY_iCY } - replace{ @atom:1029 @atom:1029_bHC_aHC_dHC_iHC } - replace{ @atom:1032 @atom:1032_bCA_aCA_dCA_iCA } - replace{ @atom:1033 @atom:1033_bN~_aN~_dN~_iN~ } - replace{ @atom:1034 @atom:1034_bCA_aCA_dCA_iCA } - replace{ @atom:1035 @atom:1035_bC~_aC~_dC~_iC~ } - replace{ @atom:1036 @atom:1036_bO~_aO~_dO~_iO~ } - replace{ @atom:1037 @atom:1037_bNM_aNM_dNM_iNM } - replace{ @atom:1038 @atom:1038_bCT_aCT_dCT_iCT } - replace{ @atom:1039 @atom:1039_bCT_aCT_dCT_iCT } - replace{ @atom:1040 @atom:1040_bCT_aCT_dCT_iCT } - replace{ @atom:1041 @atom:1041_bCT_aCT_dCT_iCT } - replace{ @atom:1042 @atom:1042_bHC_aHC_dHC_iHC } - replace{ @atom:1043 @atom:1043_bC~_aC~_dC~_iC~ } - replace{ @atom:1044 @atom:1044_bO~_aO~_dO~_iO~ } - replace{ @atom:1045 @atom:1045_bHC_aHC_dHC_iHC } - replace{ @atom:1049 @atom:1049_bCT_aCT_dCT_iCT } - replace{ @atom:1050 @atom:1050_bCT_aCT_dCT_iCT } - replace{ @atom:1051 @atom:1051_bCT_aCT_dCT_iCT } - replace{ @atom:1052 @atom:1052_bCT_aCT_dCT_iCT } - replace{ @atom:1053 @atom:1053_bCT_aCT_dCT_iCT } - replace{ @atom:1054 @atom:1054_bCT_aCT_dCT_iCT } - replace{ @atom:1055 @atom:1055_bCT_aCT_dCT_iCT } - replace{ @atom:1056 @atom:1056_bCT_aCT_dCT_iCT } - replace{ @atom:1057 @atom:1057_bCT_aCT_dCT_iCT } - replace{ @atom:1058 @atom:1058_bCT_aCT_dCT_iCT } - replace{ @atom:1060 @atom:1060_bSi_aSi_dSi_iSi } - replace{ @atom:1061 @atom:1061_bSi_aSi_dSi_iSi } - replace{ @atom:1062 @atom:1062_bSi_aSi_dSi_iSi } - replace{ @atom:1063 @atom:1063_bSi_aSi_dSi_iSi } - replace{ @atom:1064 @atom:1064_bH~_aH~_dH~_iH~ } - replace{ @atom:1065 @atom:1065_bCT_aCT_dCT_iCT } - replace{ @atom:1066 @atom:1066_bCT_aCT_dCT_iCT } - replace{ @atom:1067 @atom:1067_bCT_aCT_dCT_iCT } - replace{ @atom:1068 @atom:1068_bCT_aCT_dCT_iCT } - replace{ @atom:1069 @atom:1069_bCA_aCA_dCA_iCA } - replace{ @atom:1070 @atom:1070_bSi_aSi_dSi_iSi } - replace{ @atom:1071 @atom:1071_bSi_aSi_dSi_iSi } - replace{ @atom:1072 @atom:1072_bSi_aSi_dSi_iSi } - replace{ @atom:1073 @atom:1073_bOH_aOH_dOH_iOH } - replace{ @atom:1074 @atom:1074_bHO_aHO_dHO_iHO } - replace{ @atom:1075 @atom:1075_bSi_aSi_dSi_iSi } - replace{ @atom:1076 @atom:1076_bSi_aSi_dSi_iSi } - replace{ @atom:1077 @atom:1077_bSi_aSi_dSi_iSi } - replace{ @atom:1078 @atom:1078_bOS_aOS_dOS_iOS } - replace{ @atom:1079 @atom:1079_bSi_aSi_dSi_iSi } - replace{ @atom:1080 @atom:1080_bSi_aSi_dSi_iSi } - replace{ @atom:1081 @atom:1081_bSi_aSi_dSi_iSi } - replace{ @atom:1082 @atom:1082_bSi_aSi_dSi_iSi } - replace{ @atom:1083 @atom:1083_bSi_aSi_dSi_iSi } - replace{ @atom:1084 @atom:1084_bSi_aSi_dSi_iSi } - replace{ @atom:1096 @atom:1096_bCA_aCA_dCA_iCA } - replace{ @atom:1097 @atom:1097_bHA_aHA_dHA_iHA } - replace{ @atom:1098 @atom:1098_bCA_aCA_dCA_iCA } - replace{ @atom:1099 @atom:1099_bHA_aHA_dHA_iHA } - replace{ @atom:1100 @atom:1100_bF~_aF~_dF~_iF~ } - replace{ @atom:1101 @atom:1101_bCl_aCl_dCl_iCl } - replace{ @atom:1102 @atom:1102_bBr_aBr_dBr_iBr } - replace{ @atom:1103 @atom:1103_bI~_aI~_dI~_iI~ } - replace{ @atom:1106 @atom:1106_bLi_aLi_dLi_iLi } - replace{ @atom:1107 @atom:1107_bNa_aNa_dNa_iNa } - replace{ @atom:1108 @atom:1108_bK~_aK~_dK~_iK~ } - replace{ @atom:1109 @atom:1109_bRb_aRb_dRb_iRb } - replace{ @atom:1110 @atom:1110_bCs_aCs_dCs_iCs } - replace{ @atom:1111 @atom:1111_bMg_aMg_dMg_iMg } - replace{ @atom:1112 @atom:1112_bCa_aCa_dCa_iCa } - replace{ @atom:1113 @atom:1113_bSr_aSr_dSr_iSr } - replace{ @atom:1114 @atom:1114_bBa_aBa_dBa_iBa } - replace{ @atom:1120 @atom:1120_bCT_aCT_dCT_iCT } - replace{ @atom:1121 @atom:1121_bCT_aCT_dCT_iCT } - replace{ @atom:1122 @atom:1122_bCT_aCT_dCT_iCT } - replace{ @atom:1123 @atom:1123_bCT_aCT_dCT_iCT } - replace{ @atom:1124 @atom:1124_bHC_aHC_dHC_iHC } - replace{ @atom:1125 @atom:1125_bN3_aN3_dN3_iN3 } - replace{ @atom:1126 @atom:1126_bCA_aCA_dCA_iCA } - replace{ @atom:1127 @atom:1127_bN3_aN3_dN3_iN3 } - replace{ @atom:1128 @atom:1128_bCA_aCA_dCA_iCA } - replace{ @atom:1151 @atom:1151_bC|_aC|_dC|_iC| } - replace{ @atom:1152 @atom:1152_bC|_aC|_dC|_iC| } - replace{ @atom:1153 @atom:1153_bHC_aHC_dHC_iHC } - replace{ @atom:1154 @atom:1154_bCM_aCM_dCM_iCM } - replace{ @atom:1155 @atom:1155_bCM_aCM_dCM_iCM } - replace{ @atom:1156 @atom:1156_bCM_aCM_dCM_iCM } - replace{ @atom:1157 @atom:1157_bC°_aC°_dC°_iC° } - replace{ @atom:1158 @atom:1158_bC°_aC°_dC°_iC° } - replace{ @atom:1159 @atom:1159_bO~_aO~_dO~_iO~ } - replace{ @atom:1160 @atom:1160_bC°_aC°_dC°_iC° } - replace{ @atom:1161 @atom:1161_bO~_aO~_dO~_iO~ } - replace{ @atom:1200 @atom:1200_bCT_aCT_dCT_iCT } - replace{ @atom:1233 @atom:1233_bSA_aSA_dSA_iSA } - replace{ @atom:1234 @atom:1234_bCR_aCR_dCR_iCR } - replace{ @atom:1235 @atom:1235_bNB_aNB_dNB_iNB } - replace{ @atom:1236 @atom:1236_bCV_aCV_dCV_iCV } - replace{ @atom:1237 @atom:1237_bCW_aCW_dCW_iCW } - replace{ @atom:1239 @atom:1239_bHA_aHA_dHA_iHA } - replace{ @atom:1240 @atom:1240_bHA_aHA_dHA_iHA } - replace{ @atom:1260 @atom:1260_bCT_aCT_dCT_iCT } - replace{ @atom:1261 @atom:1261_bCT_aCT_dCT_iCT } - replace{ @atom:1262 @atom:1262_bOH_aOH_dOH_iOH } - replace{ @atom:1263 @atom:1263_bHO_aHO_dHO_iHO } - replace{ @atom:1264 @atom:1264_bF~_aF~_dF~_iF~ } - replace{ @atom:1265 @atom:1265_bHC_aHC_dHC_iHC } - replace{ @atom:1268 @atom:1268_bCY_aCY_dCY_iCY } - replace{ @atom:1269 @atom:1269_bCM_aCM_dCM_iCM } - replace{ @atom:1270 @atom:1270_bCY_aCY_dCY_iCY } - replace{ @atom:1271 @atom:1271_bCZ_aCZ_dCZ_iCZ } - replace{ @atom:9999 @atom:9999_btipO_atipO_dtipO_itipO } - replace{ @atom:9998 @atom:9998_btipH_atipH_dtipH_itipH } - replace{ @atom:9997 @atom:9997_btipO_atipO_dtipO_itipO } - replace{ @atom:9996 @atom:9996_btipH_atipH_dtipH_itipH } - replace{ @atom:9995 @atom:9995_btipM_atipM_dtipM_itipM } - replace{ @atom:9994 @atom:9994_btipO_atipO_dtipO_itipO } - replace{ @atom:9993 @atom:9993_btipH_atipH_dtipH_itipH } - replace{ @atom:9992 @atom:9992_btipL_atipL_dtipL_itipL } - replace{ @atom:9991 @atom:9991_bspcO_aspcO_dspcO_ispcO } - replace{ @atom:9989 @atom:9989_bspcO_aspcO_dspcO_ispcO } - replace{ @atom:9990 @atom:9990_bspcH_aspcH_dspcH_ispcH } - replace{ @atom:9988 @atom:9988_bspcH_aspcH_dspcH_ispcH } - replace{ @atom:9987 @atom:9987_bopcO_aopcO_dopcO_iopcO } - replace{ @atom:9986 @atom:9986_bopcH_aopcH_dopcH_iopcH } - replace{ @atom:9985 @atom:9985_bopcE_aopcE_dopcE_iopcE } - - - # --------------- Non-Bonded interactions: --------------------- - # https://docs.lammps.org/pair_lj.html - # Syntax: - # pair_coeff AtomType1 AtomType2 parameters... - - write_once("In Settings") { - pair_coeff @atom:1_bH~_aH~_dH~_iH~ @atom:1_bH~_aH~_dH~_iH~ 0.030 2.460 - pair_coeff @atom:2_bHe_aHe_dHe_iHe @atom:2_bHe_aHe_dHe_iHe 0.020 2.556 - pair_coeff @atom:3_bLi_aLi_dLi_iLi @atom:3_bLi_aLi_dLi_iLi 0.018 2.126 - pair_coeff @atom:4_bBe_aBe_dBe_iBe @atom:4_bBe_aBe_dBe_iBe 0.05 3.25 - pair_coeff @atom:5_bB~_aB~_dB~_iB~ @atom:5_bB~_aB~_dB~_iB~ 0.05 3.60 - pair_coeff @atom:6_bC~_aC~_dC~_iC~ @atom:6_bC~_aC~_dC~_iC~ 0.068 3.550 - pair_coeff @atom:7_bN~_aN~_dN~_iN~ @atom:7_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:8_bO~_aO~_dO~_iO~ @atom:8_bO~_aO~_dO~_iO~ 0.170 3.000 - pair_coeff @atom:9_bF~_aF~_dF~_iF~ @atom:9_bF~_aF~_dF~_iF~ 0.060 2.900 - pair_coeff @atom:10_bNe_aNe_dNe_iNe @atom:10_bNe_aNe_dNe_iNe 0.069 2.780 - pair_coeff @atom:11_bNa_aNa_dNa_iNa @atom:11_bNa_aNa_dNa_iNa 0.003 3.330 - pair_coeff @atom:12_bMg_aMg_dMg_iMg @atom:12_bMg_aMg_dMg_iMg 0.05 3.40 - pair_coeff @atom:13_bAl_aAl_dAl_iAl @atom:13_bAl_aAl_dAl_iAl 0.10 4.05 - pair_coeff @atom:14_bSi_aSi_dSi_iSi @atom:14_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:15_bP~_aP~_dP~_iP~ @atom:15_bP~_aP~_dP~_iP~ 0.200 3.740 - pair_coeff @atom:16_bS~_aS~_dS~_iS~ @atom:16_bS~_aS~_dS~_iS~ 0.355 3.600 - pair_coeff @atom:17_bCl_aCl_dCl_iCl @atom:17_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:18_bAr_aAr_dAr_iAr @atom:18_bAr_aAr_dAr_iAr 0.234 3.401 - pair_coeff @atom:20_bNe_aNe_dNe_iNe @atom:20_bNe_aNe_dNe_iNe 0.100 2.0 - pair_coeff @atom:35_bBr_aBr_dBr_iBr @atom:35_bBr_aBr_dBr_iBr 0.470 3.470 - pair_coeff @atom:53_bI~_aI~_dI~_iI~ @atom:53_bI~_aI~_dI~_iI~ 0.58 3.55 - pair_coeff @atom:54_bCT_aCT_dCT_iCT @atom:54_bCT_aCT_dCT_iCT 0.066 3.550 - pair_coeff @atom:55_bCT_aCT_dCT_iCT @atom:55_bCT_aCT_dCT_iCT 0.072 3.400 - pair_coeff @atom:56_bCT_aCT_dCT_iCT @atom:56_bCT_aCT_dCT_iCT 0.070 3.340 - pair_coeff @atom:57_bCT_aCT_dCT_iCT @atom:57_bCT_aCT_dCT_iCT 0.066 3.510 - pair_coeff @atom:58_bCT_aCT_dCT_iCT @atom:58_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:59_bCT_aCT_dCT_iCT @atom:59_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:60_bHC_aHC_dHC_iHC @atom:60_bHC_aHC_dHC_iHC 0.026 2.480 - pair_coeff @atom:61_bCT_aCT_dCT_iCT @atom:61_bCT_aCT_dCT_iCT 0.066 3.550 - pair_coeff @atom:62_bCT_aCT_dCT_iCT @atom:62_bCT_aCT_dCT_iCT 0.066 3.510 - pair_coeff @atom:63_bCT_aCT_dCT_iCT @atom:63_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:64_bCT_aCT_dCT_iCT @atom:64_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:66_bC4_aC4_dC4_iC4 @atom:66_bC4_aC4_dC4_iC4 0.294 3.730 - pair_coeff @atom:67_bC3_aC3_dC3_iC3 @atom:67_bC3_aC3_dC3_iC3 0.207 3.775 - pair_coeff @atom:68_bC3_aC3_dC3_iC3 @atom:68_bC3_aC3_dC3_iC3 0.175 3.905 - pair_coeff @atom:69_bC3_aC3_dC3_iC3 @atom:69_bC3_aC3_dC3_iC3 0.160 3.910 - pair_coeff @atom:70_bC3_aC3_dC3_iC3 @atom:70_bC3_aC3_dC3_iC3 0.145 3.960 - pair_coeff @atom:71_bC2_aC2_dC2_iC2 @atom:71_bC2_aC2_dC2_iC2 0.118 3.905 - pair_coeff @atom:72_bC9_aC9_dC9_iC9 @atom:72_bC9_aC9_dC9_iC9 0.140 3.850 - pair_coeff @atom:73_bCH_aCH_dCH_iCH @atom:73_bCH_aCH_dCH_iCH 0.080 3.850 - pair_coeff @atom:74_bC8_aC8_dC8_iC8 @atom:74_bC8_aC8_dC8_iC8 0.115 3.800 - pair_coeff @atom:75_bCD_aCD_dCD_iCD @atom:75_bCD_aCD_dCD_iCD 0.110 3.750 - pair_coeff @atom:76_bCT_aCT_dCT_iCT @atom:76_bCT_aCT_dCT_iCT 0.050 3.800 - pair_coeff @atom:77_bC7_aC7_dC7_iC7 @atom:77_bC7_aC7_dC7_iC7 0.105 3.750 - pair_coeff @atom:78_bOH_aOH_dOH_iOH @atom:78_bOH_aOH_dOH_iOH 0.170 3.070 - pair_coeff @atom:79_bHO_aHO_dHO_iHO @atom:79_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:80_bC3_aC3_dC3_iC3 @atom:80_bC3_aC3_dC3_iC3 0.207 3.775 - pair_coeff @atom:81_bC2_aC2_dC2_iC2 @atom:81_bC2_aC2_dC2_iC2 0.118 3.905 - pair_coeff @atom:82_bSH_aSH_dSH_iSH @atom:82_bSH_aSH_dSH_iSH 0.250 3.700 - pair_coeff @atom:83_bSH_aSH_dSH_iSH @atom:83_bSH_aSH_dSH_iSH 0.250 3.550 - pair_coeff @atom:84_bS~_aS~_dS~_iS~ @atom:84_bS~_aS~_dS~_iS~ 0.250 3.550 - pair_coeff @atom:85_bS~_aS~_dS~_iS~ @atom:85_bS~_aS~_dS~_iS~ 0.250 3.550 - pair_coeff @atom:86_bHS_aHS_dHS_iHS @atom:86_bHS_aHS_dHS_iHS 0.0 0.0 - pair_coeff @atom:87_bHS_aHS_dHS_iHS @atom:87_bHS_aHS_dHS_iHS 0.0 0.0 - pair_coeff @atom:88_bC3_aC3_dC3_iC3 @atom:88_bC3_aC3_dC3_iC3 0.207 3.775 - pair_coeff @atom:89_bC2_aC2_dC2_iC2 @atom:89_bC2_aC2_dC2_iC2 0.118 3.905 - pair_coeff @atom:90_bC3_aC3_dC3_iC3 @atom:90_bC3_aC3_dC3_iC3 0.170 3.800 - pair_coeff @atom:91_bC2_aC2_dC2_iC2 @atom:91_bC2_aC2_dC2_iC2 0.118 3.800 - pair_coeff @atom:92_bC3_aC3_dC3_iC3 @atom:92_bC3_aC3_dC3_iC3 0.170 3.800 - pair_coeff @atom:93_bC2_aC2_dC2_iC2 @atom:93_bC2_aC2_dC2_iC2 0.118 3.800 - pair_coeff @atom:94_bNZ_aNZ_dNZ_iNZ @atom:94_bNZ_aNZ_dNZ_iNZ 0.170 3.200 - pair_coeff @atom:95_bCZ_aCZ_dCZ_iCZ @atom:95_bCZ_aCZ_dCZ_iCZ 0.150 3.650 - pair_coeff @atom:96_bC3_aC3_dC3_iC3 @atom:96_bC3_aC3_dC3_iC3 0.207 3.775 - pair_coeff @atom:100_bDM_aDM_dDM_iDM @atom:100_bDM_aDM_dDM_iDM 0.0 0.0 - pair_coeff @atom:101_bHe_aHe_dHe_iHe @atom:101_bHe_aHe_dHe_iHe 0.020 2.556 - pair_coeff @atom:102_bNe_aNe_dNe_iNe @atom:102_bNe_aNe_dNe_iNe 0.069 2.780 - pair_coeff @atom:103_bAr_aAr_dAr_iAr @atom:103_bAr_aAr_dAr_iAr 0.2339 3.401 - pair_coeff @atom:104_bKr_aKr_dKr_iKr @atom:104_bKr_aKr_dKr_iKr 0.3170 3.624 - pair_coeff @atom:105_bXe_aXe_dXe_iXe @atom:105_bXe_aXe_dXe_iXe 0.4330 3.935 - pair_coeff @atom:106_bCH_aCH_dCH_iCH @atom:106_bCH_aCH_dCH_iCH 0.080 3.850 - pair_coeff @atom:107_bCT_aCT_dCT_iCT @atom:107_bCT_aCT_dCT_iCT 0.050 3.800 - pair_coeff @atom:108_bOS_aOS_dOS_iOS @atom:108_bOS_aOS_dOS_iOS 0.170 3.000 - pair_coeff @atom:109_bC3_aC3_dC3_iC3 @atom:109_bC3_aC3_dC3_iC3 0.170 3.800 - pair_coeff @atom:110_bC2_aC2_dC2_iC2 @atom:110_bC2_aC2_dC2_iC2 0.118 3.800 - pair_coeff @atom:118_bC2_aC2_dC2_iC2 @atom:118_bC2_aC2_dC2_iC2 0.118 3.800 - pair_coeff @atom:119_bCl_aCl_dCl_iCl @atom:119_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:120_bCH_aCH_dCH_iCH @atom:120_bCH_aCH_dCH_iCH 0.080 3.800 - pair_coeff @atom:121_bCl_aCl_dCl_iCl @atom:121_bCl_aCl_dCl_iCl 0.300 3.470 - pair_coeff @atom:122_bCT_aCT_dCT_iCT @atom:122_bCT_aCT_dCT_iCT 0.050 3.800 - pair_coeff @atom:123_bCl_aCl_dCl_iCl @atom:123_bCl_aCl_dCl_iCl 0.266 3.470 - pair_coeff @atom:124_bSZ_aSZ_dSZ_iSZ @atom:124_bSZ_aSZ_dSZ_iSZ 0.395 3.56 - pair_coeff @atom:125_bOY_aOY_dOY_iOY @atom:125_bOY_aOY_dOY_iOY 0.280 2.93 - pair_coeff @atom:126_bC3_aC3_dC3_iC3 @atom:126_bC3_aC3_dC3_iC3 0.160 3.81 - pair_coeff @atom:127_bNT_aNT_dNT_iNT @atom:127_bNT_aNT_dNT_iNT 0.170 3.42 - pair_coeff @atom:128_bH~_aH~_dH~_iH~ @atom:128_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:129_bO~_aO~_dO~_iO~ @atom:129_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:130_bN~_aN~_dN~_iN~ @atom:130_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:131_bC~_aC~_dC~_iC~ @atom:131_bC~_aC~_dC~_iC~ 0.115 3.800 - pair_coeff @atom:132_bC3_aC3_dC3_iC3 @atom:132_bC3_aC3_dC3_iC3 0.170 3.80 - pair_coeff @atom:135_bCT_aCT_dCT_iCT @atom:135_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:136_bCT_aCT_dCT_iCT @atom:136_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:137_bCT_aCT_dCT_iCT @atom:137_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:138_bCT_aCT_dCT_iCT @atom:138_bCT_aCT_dCT_iCT 0.060 3.570 - pair_coeff @atom:139_bCT_aCT_dCT_iCT @atom:139_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:140_bHC_aHC_dHC_iHC @atom:140_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:141_bCM_aCM_dCM_iCM @atom:141_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:142_bCM_aCM_dCM_iCM @atom:142_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:143_bCM_aCM_dCM_iCM @atom:143_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:144_bHC_aHC_dHC_iHC @atom:144_bHC_aHC_dHC_iHC 0.030 2.420 - pair_coeff @atom:145_bCA_aCA_dCA_iCA @atom:145_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:146_bHA_aHA_dHA_iHA @atom:146_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:147_bCB_aCB_dCB_iCB @atom:147_bCB_aCB_dCB_iCB 0.068 3.550 - pair_coeff @atom:148_bCT_aCT_dCT_iCT @atom:148_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:149_bCT_aCT_dCT_iCT @atom:149_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:150_bC=_aC=_dC=_iC= @atom:150_bC=_aC=_dC=_iC= 0.076 3.550 - pair_coeff @atom:151_bCl_aCl_dCl_iCl @atom:151_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:152_bCT_aCT_dCT_iCT @atom:152_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:153_bHC_aHC_dHC_iHC @atom:153_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:154_bOH_aOH_dOH_iOH @atom:154_bOH_aOH_dOH_iOH 0.170 3.120 - pair_coeff @atom:155_bHO_aHO_dHO_iHO @atom:155_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:156_bHC_aHC_dHC_iHC @atom:156_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:157_bCT_aCT_dCT_iCT @atom:157_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:158_bCT_aCT_dCT_iCT @atom:158_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:159_bCT_aCT_dCT_iCT @atom:159_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:160_bOH_aOH_dOH_iOH @atom:160_bOH_aOH_dOH_iOH 0.170 3.150 - pair_coeff @atom:165_bCA_aCA_dCA_iCA @atom:165_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:166_bCA_aCA_dCA_iCA @atom:166_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:167_bOH_aOH_dOH_iOH @atom:167_bOH_aOH_dOH_iOH 0.170 3.070 - pair_coeff @atom:168_bHO_aHO_dHO_iHO @atom:168_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:169_bOH_aOH_dOH_iOH @atom:169_bOH_aOH_dOH_iOH 0.170 3.070 - pair_coeff @atom:170_bHO_aHO_dHO_iHO @atom:170_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:171_bOH_aOH_dOH_iOH @atom:171_bOH_aOH_dOH_iOH 0.170 3.070 - pair_coeff @atom:172_bHO_aHO_dHO_iHO @atom:172_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:173_bCT_aCT_dCT_iCT @atom:173_bCT_aCT_dCT_iCT 0.066 3.510 - pair_coeff @atom:174_bCT_aCT_dCT_iCT @atom:174_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:175_bCT_aCT_dCT_iCT @atom:175_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:176_bHC_aHC_dHC_iHC @atom:176_bHC_aHC_dHC_iHC 0.026 2.480 - pair_coeff @atom:177_bOS_aOS_dOS_iOS @atom:177_bOS_aOS_dOS_iOS 0.140 2.900 - pair_coeff @atom:178_bC=_aC=_dC=_iC= @atom:178_bC=_aC=_dC=_iC= 0.076 3.550 - pair_coeff @atom:179_bOS_aOS_dOS_iOS @atom:179_bOS_aOS_dOS_iOS 0.140 2.900 - pair_coeff @atom:180_bOS_aOS_dOS_iOS @atom:180_bOS_aOS_dOS_iOS 0.120 2.900 - pair_coeff @atom:181_bCT_aCT_dCT_iCT @atom:181_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:182_bCT_aCT_dCT_iCT @atom:182_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:183_bCT_aCT_dCT_iCT @atom:183_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:184_bCT_aCT_dCT_iCT @atom:184_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:185_bHC_aHC_dHC_iHC @atom:185_bHC_aHC_dHC_iHC 0.026 2.480 - pair_coeff @atom:186_bOS_aOS_dOS_iOS @atom:186_bOS_aOS_dOS_iOS 0.140 2.900 - pair_coeff @atom:187_bOH_aOH_dOH_iOH @atom:187_bOH_aOH_dOH_iOH 0.170 3.070 - pair_coeff @atom:188_bHO_aHO_dHO_iHO @atom:188_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:189_bCO_aCO_dCO_iCO @atom:189_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:190_bHC_aHC_dHC_iHC @atom:190_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:191_bCO_aCO_dCO_iCO @atom:191_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:192_bHC_aHC_dHC_iHC @atom:192_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:193_bCO_aCO_dCO_iCO @atom:193_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:194_bHC_aHC_dHC_iHC @atom:194_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:195_bCO_aCO_dCO_iCO @atom:195_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:196_bHC_aHC_dHC_iHC @atom:196_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:197_bCO_aCO_dCO_iCO @atom:197_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:198_bCO_aCO_dCO_iCO @atom:198_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:199_bCA_aCA_dCA_iCA @atom:199_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:200_bSH_aSH_dSH_iSH @atom:200_bSH_aSH_dSH_iSH 0.425 3.600 - pair_coeff @atom:201_bSH_aSH_dSH_iSH @atom:201_bSH_aSH_dSH_iSH 0.250 3.700 - pair_coeff @atom:202_bS~_aS~_dS~_iS~ @atom:202_bS~_aS~_dS~_iS~ 0.355 3.600 - pair_coeff @atom:203_bS~_aS~_dS~_iS~ @atom:203_bS~_aS~_dS~_iS~ 0.355 3.600 - pair_coeff @atom:204_bHS_aHS_dHS_iHS @atom:204_bHS_aHS_dHS_iHS 0.0 0.0 - pair_coeff @atom:205_bHS_aHS_dHS_iHS @atom:205_bHS_aHS_dHS_iHS 0.0 0.0 - pair_coeff @atom:206_bCT_aCT_dCT_iCT @atom:206_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:207_bCT_aCT_dCT_iCT @atom:207_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:208_bCT_aCT_dCT_iCT @atom:208_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:209_bCT_aCT_dCT_iCT @atom:209_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:210_bCT_aCT_dCT_iCT @atom:210_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:211_bCT_aCT_dCT_iCT @atom:211_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:212_bCT_aCT_dCT_iCT @atom:212_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:213_bCT_aCT_dCT_iCT @atom:213_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:214_bCT_aCT_dCT_iCT @atom:214_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:215_bCT_aCT_dCT_iCT @atom:215_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:216_bCT_aCT_dCT_iCT @atom:216_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:217_bCT_aCT_dCT_iCT @atom:217_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:218_bCT_aCT_dCT_iCT @atom:218_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:219_bCT_aCT_dCT_iCT @atom:219_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:220_bCT_aCT_dCT_iCT @atom:220_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:221_bCA_aCA_dCA_iCA @atom:221_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:222_bS~_aS~_dS~_iS~ @atom:222_bS~_aS~_dS~_iS~ 0.355 3.600 - pair_coeff @atom:223_bCT_aCT_dCT_iCT @atom:223_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:224_bCT_aCT_dCT_iCT @atom:224_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:225_bCT_aCT_dCT_iCT @atom:225_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:226_bCl_aCl_dCl_iCl @atom:226_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:227_bCM_aCM_dCM_iCM @atom:227_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:228_bCA_aCA_dCA_iCA @atom:228_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:229_bCT_aCT_dCT_iCT @atom:229_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:230_bCT_aCT_dCT_iCT @atom:230_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:231_bC~_aC~_dC~_iC~ @atom:231_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:232_bC~_aC~_dC~_iC~ @atom:232_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:233_bC~_aC~_dC~_iC~ @atom:233_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:234_bC~_aC~_dC~_iC~ @atom:234_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:235_bC~_aC~_dC~_iC~ @atom:235_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:236_bO~_aO~_dO~_iO~ @atom:236_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:237_bN~_aN~_dN~_iN~ @atom:237_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:238_bN~_aN~_dN~_iN~ @atom:238_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:239_bN~_aN~_dN~_iN~ @atom:239_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:240_bH~_aH~_dH~_iH~ @atom:240_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:241_bH~_aH~_dH~_iH~ @atom:241_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:242_bCT_aCT_dCT_iCT @atom:242_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:243_bCT_aCT_dCT_iCT @atom:243_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:244_bCT_aCT_dCT_iCT @atom:244_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:245_bCT_aCT_dCT_iCT @atom:245_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:246_bCT_aCT_dCT_iCT @atom:246_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:247_bC~_aC~_dC~_iC~ @atom:247_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:248_bO~_aO~_dO~_iO~ @atom:248_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:249_bN~_aN~_dN~_iN~ @atom:249_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:250_bH~_aH~_dH~_iH~ @atom:250_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:251_bN~_aN~_dN~_iN~ @atom:251_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:252_bC~_aC~_dC~_iC~ @atom:252_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:253_bO~_aO~_dO~_iO~ @atom:253_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:254_bH~_aH~_dH~_iH~ @atom:254_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:255_bHC_aHC_dHC_iHC @atom:255_bHC_aHC_dHC_iHC 0.020 2.500 - pair_coeff @atom:256_bCT_aCT_dCT_iCT @atom:256_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:257_bCT_aCT_dCT_iCT @atom:257_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:258_bCT_aCT_dCT_iCT @atom:258_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:259_bCT_aCT_dCT_iCT @atom:259_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:260_bCA_aCA_dCA_iCA @atom:260_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:261_bCZ_aCZ_dCZ_iCZ @atom:261_bCZ_aCZ_dCZ_iCZ 0.150 3.650 - pair_coeff @atom:262_bNZ_aNZ_dNZ_iNZ @atom:262_bNZ_aNZ_dNZ_iNZ 0.170 3.200 - pair_coeff @atom:263_bCA_aCA_dCA_iCA @atom:263_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:264_bCl_aCl_dCl_iCl @atom:264_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:265_bN~_aN~_dN~_iN~ @atom:265_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:266_bCA_aCA_dCA_iCA @atom:266_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:267_bC~_aC~_dC~_iC~ @atom:267_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:268_bOH_aOH_dOH_iOH @atom:268_bOH_aOH_dOH_iOH 0.170 3.000 - pair_coeff @atom:269_bO~_aO~_dO~_iO~ @atom:269_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:270_bHO_aHO_dHO_iHO @atom:270_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:271_bC~_aC~_dC~_iC~ @atom:271_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:272_bO2_aO2_dO2_iO2 @atom:272_bO2_aO2_dO2_iO2 0.210 2.960 - pair_coeff @atom:273_bCT_aCT_dCT_iCT @atom:273_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:274_bCT_aCT_dCT_iCT @atom:274_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:275_bCT_aCT_dCT_iCT @atom:275_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:276_bCT_aCT_dCT_iCT @atom:276_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:277_bC~_aC~_dC~_iC~ @atom:277_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:278_bO~_aO~_dO~_iO~ @atom:278_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:279_bHC_aHC_dHC_iHC @atom:279_bHC_aHC_dHC_iHC 0.030 2.420 - pair_coeff @atom:280_bC~_aC~_dC~_iC~ @atom:280_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:281_bO~_aO~_dO~_iO~ @atom:281_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:282_bHC_aHC_dHC_iHC @atom:282_bHC_aHC_dHC_iHC 0.015 2.420 - pair_coeff @atom:283_bCT_aCT_dCT_iCT @atom:283_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:284_bCT_aCT_dCT_iCT @atom:284_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:285_bCT_aCT_dCT_iCT @atom:285_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:286_bN3_aN3_dN3_iN3 @atom:286_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:287_bN3_aN3_dN3_iN3 @atom:287_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:288_bN3_aN3_dN3_iN3 @atom:288_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:289_bH3_aH3_dH3_iH3 @atom:289_bH3_aH3_dH3_iH3 0.0 0.0 - pair_coeff @atom:290_bH3_aH3_dH3_iH3 @atom:290_bH3_aH3_dH3_iH3 0.0 0.0 - pair_coeff @atom:291_bCT_aCT_dCT_iCT @atom:291_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:292_bCT_aCT_dCT_iCT @atom:292_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:293_bCT_aCT_dCT_iCT @atom:293_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:294_bCT_aCT_dCT_iCT @atom:294_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:295_bCT_aCT_dCT_iCT @atom:295_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:296_bCT_aCT_dCT_iCT @atom:296_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:297_bCT_aCT_dCT_iCT @atom:297_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:298_bCT_aCT_dCT_iCT @atom:298_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:299_bCT_aCT_dCT_iCT @atom:299_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:300_bN2_aN2_dN2_iN2 @atom:300_bN2_aN2_dN2_iN2 0.170 3.250 - pair_coeff @atom:301_bH3_aH3_dH3_iH3 @atom:301_bH3_aH3_dH3_iH3 0.0 0.0 - pair_coeff @atom:302_bCA_aCA_dCA_iCA @atom:302_bCA_aCA_dCA_iCA 0.050 3.550 - pair_coeff @atom:303_bN2_aN2_dN2_iN2 @atom:303_bN2_aN2_dN2_iN2 0.170 3.250 - pair_coeff @atom:304_bH3_aH3_dH3_iH3 @atom:304_bH3_aH3_dH3_iH3 0.0 0.0 - pair_coeff @atom:305_bCT_aCT_dCT_iCT @atom:305_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:306_bCT_aCT_dCT_iCT @atom:306_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:307_bCT_aCT_dCT_iCT @atom:307_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:308_bCT_aCT_dCT_iCT @atom:308_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:309_bN3_aN3_dN3_iN3 @atom:309_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:310_bH3_aH3_dH3_iH3 @atom:310_bH3_aH3_dH3_iH3 0.0 0.0 - pair_coeff @atom:311_bNC_aNC_dNC_iNC @atom:311_bNC_aNC_dNC_iNC 0.17 3.25 - pair_coeff @atom:312_bCA_aCA_dCA_iCA @atom:312_bCA_aCA_dCA_iCA 0.08 3.50 - pair_coeff @atom:313_bN2_aN2_dN2_iN2 @atom:313_bN2_aN2_dN2_iN2 0.17 3.25 - pair_coeff @atom:314_bH~_aH~_dH~_iH~ @atom:314_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:315_bCA_aCA_dCA_iCA @atom:315_bCA_aCA_dCA_iCA 0.08 3.50 - pair_coeff @atom:316_bHA_aHA_dHA_iHA @atom:316_bHA_aHA_dHA_iHA 0.05 2.50 - pair_coeff @atom:317_bCA_aCA_dCA_iCA @atom:317_bCA_aCA_dCA_iCA 0.08 3.50 - pair_coeff @atom:318_bHA_aHA_dHA_iHA @atom:318_bHA_aHA_dHA_iHA 0.05 2.50 - pair_coeff @atom:319_bNA_aNA_dNA_iNA @atom:319_bNA_aNA_dNA_iNA 0.17 3.25 - pair_coeff @atom:320_bC~_aC~_dC~_iC~ @atom:320_bC~_aC~_dC~_iC~ 0.105 3.75 - pair_coeff @atom:321_bNA_aNA_dNA_iNA @atom:321_bNA_aNA_dNA_iNA 0.17 3.25 - pair_coeff @atom:322_bC~_aC~_dC~_iC~ @atom:322_bC~_aC~_dC~_iC~ 0.105 3.75 - pair_coeff @atom:323_bCM_aCM_dCM_iCM @atom:323_bCM_aCM_dCM_iCM 0.08 3.50 - pair_coeff @atom:324_bCM_aCM_dCM_iCM @atom:324_bCM_aCM_dCM_iCM 0.08 3.50 - pair_coeff @atom:325_bH~_aH~_dH~_iH~ @atom:325_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:326_bO~_aO~_dO~_iO~ @atom:326_bO~_aO~_dO~_iO~ 0.210 2.96 - pair_coeff @atom:327_bH~_aH~_dH~_iH~ @atom:327_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:328_bO~_aO~_dO~_iO~ @atom:328_bO~_aO~_dO~_iO~ 0.210 2.96 - pair_coeff @atom:329_bHC_aHC_dHC_iHC @atom:329_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:330_bHC_aHC_dHC_iHC @atom:330_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:331_bCT_aCT_dCT_iCT @atom:331_bCT_aCT_dCT_iCT 0.08 3.50 - pair_coeff @atom:332_bHC_aHC_dHC_iHC @atom:332_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:333_bNA_aNA_dNA_iNA @atom:333_bNA_aNA_dNA_iNA 0.17 3.25 - pair_coeff @atom:334_bC~_aC~_dC~_iC~ @atom:334_bC~_aC~_dC~_iC~ 0.105 3.75 - pair_coeff @atom:335_bNC_aNC_dNC_iNC @atom:335_bNC_aNC_dNC_iNC 0.17 3.25 - pair_coeff @atom:336_bCA_aCA_dCA_iCA @atom:336_bCA_aCA_dCA_iCA 0.08 3.50 - pair_coeff @atom:337_bCM_aCM_dCM_iCM @atom:337_bCM_aCM_dCM_iCM 0.08 3.50 - pair_coeff @atom:338_bCM_aCM_dCM_iCM @atom:338_bCM_aCM_dCM_iCM 0.08 3.50 - pair_coeff @atom:339_bH~_aH~_dH~_iH~ @atom:339_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:340_bO~_aO~_dO~_iO~ @atom:340_bO~_aO~_dO~_iO~ 0.21 2.96 - pair_coeff @atom:341_bN2_aN2_dN2_iN2 @atom:341_bN2_aN2_dN2_iN2 0.17 3.25 - pair_coeff @atom:342_bH~_aH~_dH~_iH~ @atom:342_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:343_bH~_aH~_dH~_iH~ @atom:343_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:344_bHC_aHC_dHC_iHC @atom:344_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:345_bHA_aHA_dHA_iHA @atom:345_bHA_aHA_dHA_iHA 0.05 2.50 - pair_coeff @atom:346_bNC_aNC_dNC_iNC @atom:346_bNC_aNC_dNC_iNC 0.17 3.25 - pair_coeff @atom:347_bCQ_aCQ_dCQ_iCQ @atom:347_bCQ_aCQ_dCQ_iCQ 0.08 3.50 - pair_coeff @atom:348_bNC_aNC_dNC_iNC @atom:348_bNC_aNC_dNC_iNC 0.17 3.25 - pair_coeff @atom:349_bCB_aCB_dCB_iCB @atom:349_bCB_aCB_dCB_iCB 0.08 3.50 - pair_coeff @atom:350_bCB_aCB_dCB_iCB @atom:350_bCB_aCB_dCB_iCB 0.08 3.50 - pair_coeff @atom:351_bCA_aCA_dCA_iCA @atom:351_bCA_aCA_dCA_iCA 0.08 3.50 - pair_coeff @atom:352_bNB_aNB_dNB_iNB @atom:352_bNB_aNB_dNB_iNB 0.17 3.25 - pair_coeff @atom:353_bCR_aCR_dCR_iCR @atom:353_bCR_aCR_dCR_iCR 0.08 3.50 - pair_coeff @atom:354_bNA_aNA_dNA_iNA @atom:354_bNA_aNA_dNA_iNA 0.17 3.25 - pair_coeff @atom:355_bHA_aHA_dHA_iHA @atom:355_bHA_aHA_dHA_iHA 0.05 2.50 - pair_coeff @atom:356_bN2_aN2_dN2_iN2 @atom:356_bN2_aN2_dN2_iN2 0.17 3.25 - pair_coeff @atom:357_bH~_aH~_dH~_iH~ @atom:357_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:358_bH~_aH~_dH~_iH~ @atom:358_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:359_bHA_aHA_dHA_iHA @atom:359_bHA_aHA_dHA_iHA 0.05 2.50 - pair_coeff @atom:360_bH~_aH~_dH~_iH~ @atom:360_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:361_bNA_aNA_dNA_iNA @atom:361_bNA_aNA_dNA_iNA 0.17 3.25 - pair_coeff @atom:362_bCA_aCA_dCA_iCA @atom:362_bCA_aCA_dCA_iCA 0.08 3.50 - pair_coeff @atom:363_bNC_aNC_dNC_iNC @atom:363_bNC_aNC_dNC_iNC 0.17 3.25 - pair_coeff @atom:364_bCB_aCB_dCB_iCB @atom:364_bCB_aCB_dCB_iCB 0.08 3.50 - pair_coeff @atom:365_bCB_aCB_dCB_iCB @atom:365_bCB_aCB_dCB_iCB 0.08 3.50 - pair_coeff @atom:366_bC~_aC~_dC~_iC~ @atom:366_bC~_aC~_dC~_iC~ 0.105 3.75 - pair_coeff @atom:367_bH~_aH~_dH~_iH~ @atom:367_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:368_bN2_aN2_dN2_iN2 @atom:368_bN2_aN2_dN2_iN2 0.17 3.25 - pair_coeff @atom:369_bH~_aH~_dH~_iH~ @atom:369_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:370_bO~_aO~_dO~_iO~ @atom:370_bO~_aO~_dO~_iO~ 0.21 2.96 - pair_coeff @atom:371_bCT_aCT_dCT_iCT @atom:371_bCT_aCT_dCT_iCT 0.08 3.50 - pair_coeff @atom:372_bHC_aHC_dHC_iHC @atom:372_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:373_bCT_aCT_dCT_iCT @atom:373_bCT_aCT_dCT_iCT 0.08 3.50 - pair_coeff @atom:374_bHC_aHC_dHC_iHC @atom:374_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:375_bCT_aCT_dCT_iCT @atom:375_bCT_aCT_dCT_iCT 0.08 3.50 - pair_coeff @atom:376_bHC_aHC_dHC_iHC @atom:376_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:377_bNA_aNA_dNA_iNA @atom:377_bNA_aNA_dNA_iNA 0.17 3.25 - pair_coeff @atom:378_bC~_aC~_dC~_iC~ @atom:378_bC~_aC~_dC~_iC~ 0.105 3.75 - pair_coeff @atom:379_bNA_aNA_dNA_iNA @atom:379_bNA_aNA_dNA_iNA 0.17 3.25 - pair_coeff @atom:380_bCA_aCA_dCA_iCA @atom:380_bCA_aCA_dCA_iCA 0.08 3.50 - pair_coeff @atom:381_bCM_aCM_dCM_iCM @atom:381_bCM_aCM_dCM_iCM 0.08 3.50 - pair_coeff @atom:382_bCM_aCM_dCM_iCM @atom:382_bCM_aCM_dCM_iCM 0.08 3.50 - pair_coeff @atom:383_bH~_aH~_dH~_iH~ @atom:383_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:384_bO~_aO~_dO~_iO~ @atom:384_bO~_aO~_dO~_iO~ 0.21 2.96 - pair_coeff @atom:385_bH~_aH~_dH~_iH~ @atom:385_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:386_bN2_aN2_dN2_iN2 @atom:386_bN2_aN2_dN2_iN2 0.17 3.25 - pair_coeff @atom:387_bH~_aH~_dH~_iH~ @atom:387_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:388_bH~_aH~_dH~_iH~ @atom:388_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:389_bHA_aHA_dHA_iHA @atom:389_bHA_aHA_dHA_iHA 0.05 2.50 - pair_coeff @atom:390_bHA_aHA_dHA_iHA @atom:390_bHA_aHA_dHA_iHA 0.05 2.50 - pair_coeff @atom:391_bCT_aCT_dCT_iCT @atom:391_bCT_aCT_dCT_iCT 0.08 3.50 - pair_coeff @atom:392_bHC_aHC_dHC_iHC @atom:392_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:393_bP~_aP~_dP~_iP~ @atom:393_bP~_aP~_dP~_iP~ 0.200 3.740 - pair_coeff @atom:394_bO2_aO2_dO2_iO2 @atom:394_bO2_aO2_dO2_iO2 0.210 2.960 - pair_coeff @atom:395_bOS_aOS_dOS_iOS @atom:395_bOS_aOS_dOS_iOS 0.170 3.000 - pair_coeff @atom:396_bCT_aCT_dCT_iCT @atom:396_bCT_aCT_dCT_iCT 0.066 3.550 - pair_coeff @atom:397_bCM_aCM_dCM_iCM @atom:397_bCM_aCM_dCM_iCM 0.08 3.50 - pair_coeff @atom:398_bCl_aCl_dCl_iCl @atom:398_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:399_bCM_aCM_dCM_iCM @atom:399_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:400_bF~_aF~_dF~_iF~ @atom:400_bF~_aF~_dF~_iF~ 0.71 3.05 - pair_coeff @atom:401_bCl_aCl_dCl_iCl @atom:401_bCl_aCl_dCl_iCl 0.71 4.02 - pair_coeff @atom:402_bBr_aBr_dBr_iBr @atom:402_bBr_aBr_dBr_iBr 0.71 4.28 - pair_coeff @atom:403_bI~_aI~_dI~_iI~ @atom:403_bI~_aI~_dI~_iI~ 0.71 4.81 - pair_coeff @atom:405_bN3_aN3_dN3_iN3 @atom:405_bN3_aN3_dN3_iN3 0.0005 5.34 - pair_coeff @atom:406_bLi_aLi_dLi_iLi @atom:406_bLi_aLi_dLi_iLi 0.0005 2.87 - pair_coeff @atom:407_bNa_aNa_dNa_iNa @atom:407_bNa_aNa_dNa_iNa 0.0005 4.07 - pair_coeff @atom:408_bK~_aK~_dK~_iK~ @atom:408_bK~_aK~_dK~_iK~ 0.0005 5.17 - pair_coeff @atom:409_bRb_aRb_dRb_iRb @atom:409_bRb_aRb_dRb_iRb 0.0005 5.60 - pair_coeff @atom:410_bCs_aCs_dCs_iCs @atom:410_bCs_aCs_dCs_iCs 0.0005 6.20 - pair_coeff @atom:411_bMg_aMg_dMg_iMg @atom:411_bMg_aMg_dMg_iMg 0.875044 1.644471 - pair_coeff @atom:412_bCa_aCa_dCa_iCa @atom:412_bCa_aCa_dCa_iCa 0.449657 2.412031 - pair_coeff @atom:413_bSr_aSr_dSr_iSr @atom:413_bSr_aSr_dSr_iSr 0.118226 3.102688 - pair_coeff @atom:414_bBa_aBa_dBa_iBa @atom:414_bBa_aBa_dBa_iBa 0.047096 3.816610 - pair_coeff @atom:415_bC3_aC3_dC3_iC3 @atom:415_bC3_aC3_dC3_iC3 0.30 4.20 - pair_coeff @atom:416_bHC_aHC_dHC_iHC @atom:416_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:417_bSH_aSH_dSH_iSH @atom:417_bSH_aSH_dSH_iSH 0.50 4.25 - pair_coeff @atom:418_bC3_aC3_dC3_iC3 @atom:418_bC3_aC3_dC3_iC3 0.30 4.20 - pair_coeff @atom:419_bHC_aHC_dHC_iHC @atom:419_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:420_bOH_aOH_dOH_iOH @atom:420_bOH_aOH_dOH_iOH 0.25 3.15 - pair_coeff @atom:421_bCT_aCT_dCT_iCT @atom:421_bCT_aCT_dCT_iCT 0.30 4.20 - pair_coeff @atom:422_bHC_aHC_dHC_iHC @atom:422_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:423_bCZ_aCZ_dCZ_iCZ @atom:423_bCZ_aCZ_dCZ_iCZ 0.15 3.65 - pair_coeff @atom:424_bNZ_aNZ_dNZ_iNZ @atom:424_bNZ_aNZ_dNZ_iNZ 0.25 3.40 - pair_coeff @atom:425_bC3_aC3_dC3_iC3 @atom:425_bC3_aC3_dC3_iC3 0.30 4.20 - pair_coeff @atom:426_bHC_aHC_dHC_iHC @atom:426_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:427_bNC_aNC_dNC_iNC @atom:427_bNC_aNC_dNC_iNC 0.25 3.40 - pair_coeff @atom:428_bH~_aH~_dH~_iH~ @atom:428_bH~_aH~_dH~_iH~ 0.05 2.50 - pair_coeff @atom:429_bC3_aC3_dC3_iC3 @atom:429_bC3_aC3_dC3_iC3 0.30 4.20 - pair_coeff @atom:430_bHC_aHC_dHC_iHC @atom:430_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:431_bCT_aCT_dCT_iCT @atom:431_bCT_aCT_dCT_iCT 0.30 4.20 - pair_coeff @atom:432_bHC_aHC_dHC_iHC @atom:432_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:433_bLP_aLP_dLP_iLP @atom:433_bLP_aLP_dLP_iLP 0.0 0.0 - pair_coeff @atom:434_bOH_aOH_dOH_iOH @atom:434_bOH_aOH_dOH_iOH 0.250 3.200 - pair_coeff @atom:435_bHO_aHO_dHO_iHO @atom:435_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:436_bU~_aU~_dU~_iU~ @atom:436_bU~_aU~_dU~_iU~ 0.400 2.81524 - pair_coeff @atom:437_bOU_aOU_dOU_iOU @atom:437_bOU_aOU_dOU_iOU 0.200 3.11815 - pair_coeff @atom:438_bCT_aCT_dCT_iCT @atom:438_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:439_bOS_aOS_dOS_iOS @atom:439_bOS_aOS_dOS_iOS 0.140 2.90 - pair_coeff @atom:440_bP~_aP~_dP~_iP~ @atom:440_bP~_aP~_dP~_iP~ 0.200 3.74 - pair_coeff @atom:441_bO2_aO2_dO2_iO2 @atom:441_bO2_aO2_dO2_iO2 0.200 3.15 - pair_coeff @atom:442_bOS_aOS_dOS_iOS @atom:442_bOS_aOS_dOS_iOS 0.140 2.90 - pair_coeff @atom:443_bCT_aCT_dCT_iCT @atom:443_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:444_bHC_aHC_dHC_iHC @atom:444_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:445_bP~_aP~_dP~_iP~ @atom:445_bP~_aP~_dP~_iP~ 0.200 3.74 - pair_coeff @atom:446_bO2_aO2_dO2_iO2 @atom:446_bO2_aO2_dO2_iO2 0.200 3.15 - pair_coeff @atom:447_bOS_aOS_dOS_iOS @atom:447_bOS_aOS_dOS_iOS 0.140 2.90 - pair_coeff @atom:448_bCT_aCT_dCT_iCT @atom:448_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:449_bHC_aHC_dHC_iHC @atom:449_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:450_bP~_aP~_dP~_iP~ @atom:450_bP~_aP~_dP~_iP~ 0.200 3.74 - pair_coeff @atom:451_bO2_aO2_dO2_iO2 @atom:451_bO2_aO2_dO2_iO2 0.200 3.15 - pair_coeff @atom:452_bOS_aOS_dOS_iOS @atom:452_bOS_aOS_dOS_iOS 0.140 2.90 - pair_coeff @atom:453_bCT_aCT_dCT_iCT @atom:453_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:454_bHC_aHC_dHC_iHC @atom:454_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:455_bCT_aCT_dCT_iCT @atom:455_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:456_bHC_aHC_dHC_iHC @atom:456_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:457_bCA_aCA_dCA_iCA @atom:457_bCA_aCA_dCA_iCA 0.068 3.55 - pair_coeff @atom:458_bCT_aCT_dCT_iCT @atom:458_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:459_bHC_aHC_dHC_iHC @atom:459_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:460_bCA_aCA_dCA_iCA @atom:460_bCA_aCA_dCA_iCA 0.068 3.55 - pair_coeff @atom:461_bCT_aCT_dCT_iCT @atom:461_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:462_bHC_aHC_dHC_iHC @atom:462_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:463_bCA_aCA_dCA_iCA @atom:463_bCA_aCA_dCA_iCA 0.068 3.55 - pair_coeff @atom:464_bCT_aCT_dCT_iCT @atom:464_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:465_bC~_aC~_dC~_iC~ @atom:465_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:466_bO~_aO~_dO~_iO~ @atom:466_bO~_aO~_dO~_iO~ 0.140 2.960 - pair_coeff @atom:467_bOS_aOS_dOS_iOS @atom:467_bOS_aOS_dOS_iOS 0.120 3.000 - pair_coeff @atom:468_bCT_aCT_dCT_iCT @atom:468_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:469_bHC_aHC_dHC_iHC @atom:469_bHC_aHC_dHC_iHC 0.026 2.480 - pair_coeff @atom:470_bC~_aC~_dC~_iC~ @atom:470_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:471_bC~_aC~_dC~_iC~ @atom:471_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:472_bCA_aCA_dCA_iCA @atom:472_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:473_bOS_aOS_dOS_iOS @atom:473_bOS_aOS_dOS_iOS 0.170 3.000 - pair_coeff @atom:474_bSY_aSY_dSY_iSY @atom:474_bSY_aSY_dSY_iSY 0.25 3.55 - pair_coeff @atom:475_bOY_aOY_dOY_iOY @atom:475_bOY_aOY_dOY_iOY 0.17 2.96 - pair_coeff @atom:476_bCT_aCT_dCT_iCT @atom:476_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:477_bHC_aHC_dHC_iHC @atom:477_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:478_bN~_aN~_dN~_iN~ @atom:478_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:479_bH~_aH~_dH~_iH~ @atom:479_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:480_bN~_aN~_dN~_iN~ @atom:480_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:481_bH~_aH~_dH~_iH~ @atom:481_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:482_bCT_aCT_dCT_iCT @atom:482_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:483_bHC_aHC_dHC_iHC @atom:483_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:484_bCT_aCT_dCT_iCT @atom:484_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:485_bHC_aHC_dHC_iHC @atom:485_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:486_bCT_aCT_dCT_iCT @atom:486_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:487_bHC_aHC_dHC_iHC @atom:487_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:488_bCA_aCA_dCA_iCA @atom:488_bCA_aCA_dCA_iCA 0.068 3.55 - pair_coeff @atom:489_bCA_aCA_dCA_iCA @atom:489_bCA_aCA_dCA_iCA 0.068 3.55 - pair_coeff @atom:490_bCT_aCT_dCT_iCT @atom:490_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:491_bCT_aCT_dCT_iCT @atom:491_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:492_bCT_aCT_dCT_iCT @atom:492_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:493_bSY_aSY_dSY_iSY @atom:493_bSY_aSY_dSY_iSY 0.25 3.55 - pair_coeff @atom:494_bOY_aOY_dOY_iOY @atom:494_bOY_aOY_dOY_iOY 0.17 2.96 - pair_coeff @atom:495_bSZ_aSZ_dSZ_iSZ @atom:495_bSZ_aSZ_dSZ_iSZ 0.395 3.56 - pair_coeff @atom:496_bSZ_aSZ_dSZ_iSZ @atom:496_bSZ_aSZ_dSZ_iSZ 0.395 3.56 - pair_coeff @atom:497_bOY_aOY_dOY_iOY @atom:497_bOY_aOY_dOY_iOY 0.280 2.93 - pair_coeff @atom:498_bCT_aCT_dCT_iCT @atom:498_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:499_bCT_aCT_dCT_iCT @atom:499_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:500_bCS_aCS_dCS_iCS @atom:500_bCS_aCS_dCS_iCS 0.070 3.550 - pair_coeff @atom:501_bCB_aCB_dCB_iCB @atom:501_bCB_aCB_dCB_iCB 0.070 3.550 - pair_coeff @atom:502_bCN_aCN_dCN_iCN @atom:502_bCN_aCN_dCN_iCN 0.070 3.550 - pair_coeff @atom:503_bNA_aNA_dNA_iNA @atom:503_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:504_bH~_aH~_dH~_iH~ @atom:504_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:505_bCT_aCT_dCT_iCT @atom:505_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:506_bCR_aCR_dCR_iCR @atom:506_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:507_bCV_aCV_dCV_iCV @atom:507_bCV_aCV_dCV_iCV 0.070 3.550 - pair_coeff @atom:508_bCW_aCW_dCW_iCW @atom:508_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:509_bCR_aCR_dCR_iCR @atom:509_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:510_bCX_aCX_dCX_iCX @atom:510_bCX_aCX_dCX_iCX 0.070 3.550 - pair_coeff @atom:511_bNB_aNB_dNB_iNB @atom:511_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:512_bNA_aNA_dNA_iNA @atom:512_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:513_bH~_aH~_dH~_iH~ @atom:513_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:514_bCW_aCW_dCW_iCW @atom:514_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:515_bCT_aCT_dCT_iCT @atom:515_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:516_bCT_aCT_dCT_iCT @atom:516_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:517_bCM_aCM_dCM_iCM @atom:517_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:518_bCM_aCM_dCM_iCM @atom:518_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:519_bC!_aC!_dC!_iC! @atom:519_bC!_aC!_dC!_iC! 0.068 3.550 - pair_coeff @atom:520_bNC_aNC_dNC_iNC @atom:520_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:521_bCA_aCA_dCA_iCA @atom:521_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:522_bCA_aCA_dCA_iCA @atom:522_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:523_bCA_aCA_dCA_iCA @atom:523_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:524_bHA_aHA_dHA_iHA @atom:524_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:525_bHA_aHA_dHA_iHA @atom:525_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:526_bHA_aHA_dHA_iHA @atom:526_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:527_bNC_aNC_dNC_iNC @atom:527_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:528_bCA_aCA_dCA_iCA @atom:528_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:529_bHA_aHA_dHA_iHA @atom:529_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:530_bNC_aNC_dNC_iNC @atom:530_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:531_bCQ_aCQ_dCQ_iCQ @atom:531_bCQ_aCQ_dCQ_iCQ 0.070 3.550 - pair_coeff @atom:532_bCA_aCA_dCA_iCA @atom:532_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:533_bCA_aCA_dCA_iCA @atom:533_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:534_bHA_aHA_dHA_iHA @atom:534_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:535_bHA_aHA_dHA_iHA @atom:535_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:536_bHA_aHA_dHA_iHA @atom:536_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:537_bNC_aNC_dNC_iNC @atom:537_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:538_bCA_aCA_dCA_iCA @atom:538_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:539_bCA_aCA_dCA_iCA @atom:539_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:540_bHA_aHA_dHA_iHA @atom:540_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:541_bHA_aHA_dHA_iHA @atom:541_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:542_bNA_aNA_dNA_iNA @atom:542_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:543_bCW_aCW_dCW_iCW @atom:543_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:544_bCS_aCS_dCS_iCS @atom:544_bCS_aCS_dCS_iCS 0.070 3.550 - pair_coeff @atom:545_bH~_aH~_dH~_iH~ @atom:545_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:546_bHA_aHA_dHA_iHA @atom:546_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:547_bHA_aHA_dHA_iHA @atom:547_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:548_bNA_aNA_dNA_iNA @atom:548_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:549_bNB_aNB_dNB_iNB @atom:549_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:550_bCU_aCU_dCU_iCU @atom:550_bCU_aCU_dCU_iCU 0.070 3.550 - pair_coeff @atom:551_bCS_aCS_dCS_iCS @atom:551_bCS_aCS_dCS_iCS 0.070 3.550 - pair_coeff @atom:552_bCW_aCW_dCW_iCW @atom:552_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:553_bH~_aH~_dH~_iH~ @atom:553_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:554_bHA_aHA_dHA_iHA @atom:554_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:555_bHA_aHA_dHA_iHA @atom:555_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:556_bHA_aHA_dHA_iHA @atom:556_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:557_bNA_aNA_dNA_iNA @atom:557_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:558_bCR_aCR_dCR_iCR @atom:558_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:559_bNB_aNB_dNB_iNB @atom:559_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:560_bCV_aCV_dCV_iCV @atom:560_bCV_aCV_dCV_iCV 0.070 3.550 - pair_coeff @atom:561_bCW_aCW_dCW_iCW @atom:561_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:562_bH~_aH~_dH~_iH~ @atom:562_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:563_bHA_aHA_dHA_iHA @atom:563_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:564_bHA_aHA_dHA_iHA @atom:564_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:565_bHA_aHA_dHA_iHA @atom:565_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:566_bOA_aOA_dOA_iOA @atom:566_bOA_aOA_dOA_iOA 0.140 2.900 - pair_coeff @atom:567_bCW_aCW_dCW_iCW @atom:567_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:568_bCS_aCS_dCS_iCS @atom:568_bCS_aCS_dCS_iCS 0.076 3.550 - pair_coeff @atom:569_bHA_aHA_dHA_iHA @atom:569_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:570_bHA_aHA_dHA_iHA @atom:570_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:571_bOS_aOS_dOS_iOS @atom:571_bOS_aOS_dOS_iOS 0.140 2.900 - pair_coeff @atom:572_bCR_aCR_dCR_iCR @atom:572_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:573_bNB_aNB_dNB_iNB @atom:573_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:574_bCV_aCV_dCV_iCV @atom:574_bCV_aCV_dCV_iCV 0.070 3.550 - pair_coeff @atom:575_bCW_aCW_dCW_iCW @atom:575_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:576_bHA_aHA_dHA_iHA @atom:576_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:577_bHA_aHA_dHA_iHA @atom:577_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:578_bHA_aHA_dHA_iHA @atom:578_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:579_bOS_aOS_dOS_iOS @atom:579_bOS_aOS_dOS_iOS 0.140 2.900 - pair_coeff @atom:580_bNB_aNB_dNB_iNB @atom:580_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:581_bCU_aCU_dCU_iCU @atom:581_bCU_aCU_dCU_iCU 0.070 3.550 - pair_coeff @atom:582_bCS_aCS_dCS_iCS @atom:582_bCS_aCS_dCS_iCS 0.070 3.550 - pair_coeff @atom:583_bCW_aCW_dCW_iCW @atom:583_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:584_bHA_aHA_dHA_iHA @atom:584_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:585_bHA_aHA_dHA_iHA @atom:585_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:586_bHA_aHA_dHA_iHA @atom:586_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:587_bNA_aNA_dNA_iNA @atom:587_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:588_bCW_aCW_dCW_iCW @atom:588_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:589_bCS_aCS_dCS_iCS @atom:589_bCS_aCS_dCS_iCS 0.070 3.550 - pair_coeff @atom:590_bCA_aCA_dCA_iCA @atom:590_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:591_bCA_aCA_dCA_iCA @atom:591_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:592_bCA_aCA_dCA_iCA @atom:592_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:593_bCA_aCA_dCA_iCA @atom:593_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:594_bCW_aCW_dCW_iCW @atom:594_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:595_bCS_aCS_dCS_iCS @atom:595_bCS_aCS_dCS_iCS 0.070 3.550 - pair_coeff @atom:596_bH~_aH~_dH~_iH~ @atom:596_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:597_bHA_aHA_dHA_iHA @atom:597_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:598_bHA_aHA_dHA_iHA @atom:598_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:599_bHA_aHA_dHA_iHA @atom:599_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:600_bHA_aHA_dHA_iHA @atom:600_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:601_bHA_aHA_dHA_iHA @atom:601_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:602_bHA_aHA_dHA_iHA @atom:602_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:603_bNC_aNC_dNC_iNC @atom:603_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:604_bCA_aCA_dCA_iCA @atom:604_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:605_bCA_aCA_dCA_iCA @atom:605_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:606_bCA_aCA_dCA_iCA @atom:606_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:607_bCA_aCA_dCA_iCA @atom:607_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:608_bCA_aCA_dCA_iCA @atom:608_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:609_bCA_aCA_dCA_iCA @atom:609_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:610_bCA_aCA_dCA_iCA @atom:610_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:611_bCA_aCA_dCA_iCA @atom:611_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:612_bCA_aCA_dCA_iCA @atom:612_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:613_bHA_aHA_dHA_iHA @atom:613_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:614_bHA_aHA_dHA_iHA @atom:614_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:615_bHA_aHA_dHA_iHA @atom:615_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:616_bHA_aHA_dHA_iHA @atom:616_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:617_bHA_aHA_dHA_iHA @atom:617_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:618_bHA_aHA_dHA_iHA @atom:618_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:619_bHA_aHA_dHA_iHA @atom:619_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:620_bNC_aNC_dNC_iNC @atom:620_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:621_bCQ_aCQ_dCQ_iCQ @atom:621_bCQ_aCQ_dCQ_iCQ 0.070 3.550 - pair_coeff @atom:622_bNC_aNC_dNC_iNC @atom:622_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:623_bCB_aCB_dCB_iCB @atom:623_bCB_aCB_dCB_iCB 0.070 3.550 - pair_coeff @atom:624_bCB_aCB_dCB_iCB @atom:624_bCB_aCB_dCB_iCB 0.070 3.550 - pair_coeff @atom:625_bCA_aCA_dCA_iCA @atom:625_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:626_bNB_aNB_dNB_iNB @atom:626_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:627_bCR_aCR_dCR_iCR @atom:627_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:628_bNA_aNA_dNA_iNA @atom:628_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:629_bHA_aHA_dHA_iHA @atom:629_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:630_bHA_aHA_dHA_iHA @atom:630_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:631_bHA_aHA_dHA_iHA @atom:631_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:632_bH~_aH~_dH~_iH~ @atom:632_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:633_bSA_aSA_dSA_iSA @atom:633_bSA_aSA_dSA_iSA 0.355 3.600 - pair_coeff @atom:634_bCR_aCR_dCR_iCR @atom:634_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:635_bNB_aNB_dNB_iNB @atom:635_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:636_bCV_aCV_dCV_iCV @atom:636_bCV_aCV_dCV_iCV 0.070 3.550 - pair_coeff @atom:637_bCW_aCW_dCW_iCW @atom:637_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:638_bHA_aHA_dHA_iHA @atom:638_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:639_bHA_aHA_dHA_iHA @atom:639_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:640_bHA_aHA_dHA_iHA @atom:640_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:641_bNC_aNC_dNC_iNC @atom:641_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:642_bCQ_aCQ_dCQ_iCQ @atom:642_bCQ_aCQ_dCQ_iCQ 0.070 3.550 - pair_coeff @atom:643_bHA_aHA_dHA_iHA @atom:643_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:644_bCA_aCA_dCA_iCA @atom:644_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:645_bCT_aCT_dCT_iCT @atom:645_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:646_bNC_aNC_dNC_iNC @atom:646_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:647_bCA_aCA_dCA_iCA @atom:647_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:648_bCA_aCA_dCA_iCA @atom:648_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:649_bCA_aCA_dCA_iCA @atom:649_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:650_bCA_aCA_dCA_iCA @atom:650_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:651_bCA_aCA_dCA_iCA @atom:651_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:652_bCA_aCA_dCA_iCA @atom:652_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:653_bHA_aHA_dHA_iHA @atom:653_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:654_bHA_aHA_dHA_iHA @atom:654_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:655_bHA_aHA_dHA_iHA @atom:655_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:656_bHA_aHA_dHA_iHA @atom:656_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:657_bNA_aNA_dNA_iNA @atom:657_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:658_bCR_aCR_dCR_iCR @atom:658_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:659_bNB_aNB_dNB_iNB @atom:659_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:660_bCV_aCV_dCV_iCV @atom:660_bCV_aCV_dCV_iCV 0.070 3.550 - pair_coeff @atom:661_bCW_aCW_dCW_iCW @atom:661_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:662_bCT_aCT_dCT_iCT @atom:662_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:663_bHA_aHA_dHA_iHA @atom:663_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:664_bHA_aHA_dHA_iHA @atom:664_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:665_bHA_aHA_dHA_iHA @atom:665_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:666_bHC_aHC_dHC_iHC @atom:666_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:667_bCT_aCT_dCT_iCT @atom:667_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:668_bCT_aCT_dCT_iCT @atom:668_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:669_bCT_aCT_dCT_iCT @atom:669_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:670_bCT_aCT_dCT_iCT @atom:670_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:671_bCT_aCT_dCT_iCT @atom:671_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:672_bCT_aCT_dCT_iCT @atom:672_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:673_bCT_aCT_dCT_iCT @atom:673_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:674_bCT_aCT_dCT_iCT @atom:674_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:675_bCT_aCT_dCT_iCT @atom:675_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:676_bCT_aCT_dCT_iCT @atom:676_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:677_bCT_aCT_dCT_iCT @atom:677_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:678_bCT_aCT_dCT_iCT @atom:678_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:679_bCT_aCT_dCT_iCT @atom:679_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:680_bCT_aCT_dCT_iCT @atom:680_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:681_bCT_aCT_dCT_iCT @atom:681_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:682_bSH_aSH_dSH_iSH @atom:682_bSH_aSH_dSH_iSH 0.425 3.600 - pair_coeff @atom:683_bHS_aHS_dHS_iHS @atom:683_bHS_aHS_dHS_iHS 0.0 0.0 - pair_coeff @atom:684_bCA_aCA_dCA_iCA @atom:684_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:685_bC^_aC^_dC^_iC^ @atom:685_bC^_aC^_dC^_iC^ 0.105 3.750 - pair_coeff @atom:686_bN^_aN^_dN^_iN^ @atom:686_bN^_aN^_dN^_iN^ 0.170 3.250 - pair_coeff @atom:687_bCY_aCY_dCY_iCY @atom:687_bCY_aCY_dCY_iCY 0.066 3.500 - pair_coeff @atom:688_bCY_aCY_dCY_iCY @atom:688_bCY_aCY_dCY_iCY 0.066 3.500 - pair_coeff @atom:689_bCT_aCT_dCT_iCT @atom:689_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:690_bC!_aC!_dC!_iC! @atom:690_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:691_bC!_aC!_dC!_iC! @atom:691_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:692_bC!_aC!_dC!_iC! @atom:692_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:693_bC!_aC!_dC!_iC! @atom:693_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:694_bC!_aC!_dC!_iC! @atom:694_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:695_bC!_aC!_dC!_iC! @atom:695_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:696_bS~_aS~_dS~_iS~ @atom:696_bS~_aS~_dS~_iS~ 0.355 3.600 - pair_coeff @atom:697_bAc_aAc_dAc_iAc @atom:697_bAc_aAc_dAc_iAc 0.054 3.473 - pair_coeff @atom:698_bTh_aTh_dTh_iTh @atom:698_bTh_aTh_dTh_iTh 0.050 3.300 - pair_coeff @atom:699_bAm_aAm_dAm_iAm @atom:699_bAm_aAm_dAm_iAm 0.050 3.300 - pair_coeff @atom:700_bC+_aC+_dC+_iC+ @atom:700_bC+_aC+_dC+_iC+ 0.076 3.550 - pair_coeff @atom:701_bCT_aCT_dCT_iCT @atom:701_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:702_bHC_aHC_dHC_iHC @atom:702_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:703_bLa_aLa_dLa_iLa @atom:703_bLa_aLa_dLa_iLa 0.060 3.750 - pair_coeff @atom:704_bNd_aNd_dNd_iNd @atom:704_bNd_aNd_dNd_iNd 0.054 3.473 - pair_coeff @atom:705_bEu_aEu_dEu_iEu @atom:705_bEu_aEu_dEu_iEu 0.050 3.300 - pair_coeff @atom:706_bGd_aGd_dGd_iGd @atom:706_bGd_aGd_dGd_iGd 0.050 3.300 - pair_coeff @atom:707_bYb_aYb_dYb_iYb @atom:707_bYb_aYb_dYb_iYb 0.040 2.950 - pair_coeff @atom:708_bCM_aCM_dCM_iCM @atom:708_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:709_bCl_aCl_dCl_iCl @atom:709_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:710_bHC_aHC_dHC_iHC @atom:710_bHC_aHC_dHC_iHC 0.030 2.420 - pair_coeff @atom:711_bCY_aCY_dCY_iCY @atom:711_bCY_aCY_dCY_iCY 0.088 3.430 - pair_coeff @atom:712_bCY_aCY_dCY_iCY @atom:712_bCY_aCY_dCY_iCY 0.088 3.430 - pair_coeff @atom:713_bCY_aCY_dCY_iCY @atom:713_bCY_aCY_dCY_iCY 0.088 3.430 - pair_coeff @atom:714_bCY_aCY_dCY_iCY @atom:714_bCY_aCY_dCY_iCY 0.077 3.470 - pair_coeff @atom:715_bCY_aCY_dCY_iCY @atom:715_bCY_aCY_dCY_iCY 0.077 3.470 - pair_coeff @atom:716_bCY_aCY_dCY_iCY @atom:716_bCY_aCY_dCY_iCY 0.077 3.470 - pair_coeff @atom:718_bCA_aCA_dCA_iCA @atom:718_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:719_bF~_aF~_dF~_iF~ @atom:719_bF~_aF~_dF~_iF~ 0.061 2.850 - pair_coeff @atom:720_bCA_aCA_dCA_iCA @atom:720_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:721_bF~_aF~_dF~_iF~ @atom:721_bF~_aF~_dF~_iF~ 0.061 2.850 - pair_coeff @atom:722_bBr_aBr_dBr_iBr @atom:722_bBr_aBr_dBr_iBr 0.470 3.470 - pair_coeff @atom:723_bC2_aC2_dC2_iC2 @atom:723_bC2_aC2_dC2_iC2 0.118 3.905 - pair_coeff @atom:724_bCA_aCA_dCA_iCA @atom:724_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:725_bCT_aCT_dCT_iCT @atom:725_bCT_aCT_dCT_iCT 0.062 3.250 - pair_coeff @atom:726_bF~_aF~_dF~_iF~ @atom:726_bF~_aF~_dF~_iF~ 0.061 2.940 - pair_coeff @atom:727_bCA_aCA_dCA_iCA @atom:727_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:728_bF~_aF~_dF~_iF~ @atom:728_bF~_aF~_dF~_iF~ 0.061 2.850 - pair_coeff @atom:729_bCA_aCA_dCA_iCA @atom:729_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:730_bBr_aBr_dBr_iBr @atom:730_bBr_aBr_dBr_iBr 0.450 3.470 - pair_coeff @atom:731_bCA_aCA_dCA_iCA @atom:731_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:732_bI~_aI~_dI~_iI~ @atom:732_bI~_aI~_dI~_iI~ 0.580 3.800 - pair_coeff @atom:733_bCY_aCY_dCY_iCY @atom:733_bCY_aCY_dCY_iCY 0.066 3.500 - pair_coeff @atom:734_bSH_aSH_dSH_iSH @atom:734_bSH_aSH_dSH_iSH 0.425 3.600 - pair_coeff @atom:735_bCA_aCA_dCA_iCA @atom:735_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:736_bCA_aCA_dCA_iCA @atom:736_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:737_bCA_aCA_dCA_iCA @atom:737_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:738_bCA_aCA_dCA_iCA @atom:738_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:739_bCA_aCA_dCA_iCA @atom:739_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:740_bHA_aHA_dHA_iHA @atom:740_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:741_bHA_aHA_dHA_iHA @atom:741_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:742_bCA_aCA_dCA_iCA @atom:742_bCA_aCA_dCA_iCA 0.050 3.550 - pair_coeff @atom:743_bN2_aN2_dN2_iN2 @atom:743_bN2_aN2_dN2_iN2 0.170 3.250 - pair_coeff @atom:744_bH~_aH~_dH~_iH~ @atom:744_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:745_bH~_aH~_dH~_iH~ @atom:745_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:746_bHA_aHA_dHA_iHA @atom:746_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:747_bCT_aCT_dCT_iCT @atom:747_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:748_bCT_aCT_dCT_iCT @atom:748_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:749_bNY_aNY_dNY_iNY @atom:749_bNY_aNY_dNY_iNY 0.17 3.25 - pair_coeff @atom:750_bNC_aNC_dNC_iNC @atom:750_bNC_aNC_dNC_iNC 0.17 3.25 - pair_coeff @atom:751_bNY_aNY_dNY_iNY @atom:751_bNY_aNY_dNY_iNY 0.17 3.25 - pair_coeff @atom:752_bCA_aCA_dCA_iCA @atom:752_bCA_aCA_dCA_iCA 0.050 3.550 - pair_coeff @atom:753_bNZ_aNZ_dNZ_iNZ @atom:753_bNZ_aNZ_dNZ_iNZ 0.170 3.200 - pair_coeff @atom:754_bCZ_aCZ_dCZ_iCZ @atom:754_bCZ_aCZ_dCZ_iCZ 0.066 3.300 - pair_coeff @atom:755_bCT_aCT_dCT_iCT @atom:755_bCT_aCT_dCT_iCT 0.066 3.300 - pair_coeff @atom:756_bCT_aCT_dCT_iCT @atom:756_bCT_aCT_dCT_iCT 0.066 3.300 - pair_coeff @atom:757_bCT_aCT_dCT_iCT @atom:757_bCT_aCT_dCT_iCT 0.066 3.300 - pair_coeff @atom:758_bCT_aCT_dCT_iCT @atom:758_bCT_aCT_dCT_iCT 0.066 3.300 - pair_coeff @atom:759_bHC_aHC_dHC_iHC @atom:759_bHC_aHC_dHC_iHC 0.015 2.500 - pair_coeff @atom:760_bNO_aNO_dNO_iNO @atom:760_bNO_aNO_dNO_iNO 0.12 3.25 - pair_coeff @atom:761_bON_aON_dON_iON @atom:761_bON_aON_dON_iON 0.17 2.96 - pair_coeff @atom:762_bCT_aCT_dCT_iCT @atom:762_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:763_bHC_aHC_dHC_iHC @atom:763_bHC_aHC_dHC_iHC 0.015 2.500 - pair_coeff @atom:764_bCT_aCT_dCT_iCT @atom:764_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:765_bCT_aCT_dCT_iCT @atom:765_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:766_bCT_aCT_dCT_iCT @atom:766_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:767_bNO_aNO_dNO_iNO @atom:767_bNO_aNO_dNO_iNO 0.12 3.25 - pair_coeff @atom:768_bCA_aCA_dCA_iCA @atom:768_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:769_bCT_aCT_dCT_iCT @atom:769_bCT_aCT_dCT_iCT 0.066 3.300 - pair_coeff @atom:770_bNC_aNC_dNC_iNC @atom:770_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:771_bO~_aO~_dO~_iO~ @atom:771_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:772_bC~_aC~_dC~_iC~ @atom:772_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:773_bOS_aOS_dOS_iOS @atom:773_bOS_aOS_dOS_iOS 0.170 3.000 - pair_coeff @atom:774_bCT_aCT_dCT_iCT @atom:774_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:775_bCT_aCT_dCT_iCT @atom:775_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:776_bCT_aCT_dCT_iCT @atom:776_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:777_bHC_aHC_dHC_iHC @atom:777_bHC_aHC_dHC_iHC 0.015 2.420 - pair_coeff @atom:778_bHC_aHC_dHC_iHC @atom:778_bHC_aHC_dHC_iHC 0.015 2.420 - pair_coeff @atom:779_bHC_aHC_dHC_iHC @atom:779_bHC_aHC_dHC_iHC 0.015 2.420 - pair_coeff @atom:780_bOS_aOS_dOS_iOS @atom:780_bOS_aOS_dOS_iOS 0.140 2.90 - pair_coeff @atom:781_bP+_aP+_dP+_iP+ @atom:781_bP+_aP+_dP+_iP+ 0.200 3.740 - pair_coeff @atom:782_bCT_aCT_dCT_iCT @atom:782_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:783_bCT_aCT_dCT_iCT @atom:783_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:784_bHC_aHC_dHC_iHC @atom:784_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:785_bP~_aP~_dP~_iP~ @atom:785_bP~_aP~_dP~_iP~ 0.200 3.740 - pair_coeff @atom:786_bF~_aF~_dF~_iF~ @atom:786_bF~_aF~_dF~_iF~ 0.061 3.1181 - pair_coeff @atom:787_bN~_aN~_dN~_iN~ @atom:787_bN~_aN~_dN~_iN~ 0.170 3.150 - pair_coeff @atom:788_bO~_aO~_dO~_iO~ @atom:788_bO~_aO~_dO~_iO~ 0.210 2.860 - pair_coeff @atom:789_bCT_aCT_dCT_iCT @atom:789_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:790_bCA_aCA_dCA_iCA @atom:790_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:791_bCF_aCF_dCF_iCF @atom:791_bCF_aCF_dCF_iCF 0.062 3.250 - pair_coeff @atom:792_bF~_aF~_dF~_iF~ @atom:792_bF~_aF~_dF~_iF~ 0.061 2.940 - pair_coeff @atom:793_bCA_aCA_dCA_iCA @atom:793_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:794_bHC_aHC_dHC_iHC @atom:794_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:798_bCT_aCT_dCT_iCT @atom:798_bCT_aCT_dCT_iCT 0.060 3.570 - pair_coeff @atom:799_bHC_aHC_dHC_iHC @atom:799_bHC_aHC_dHC_iHC 0.026 2.480 - pair_coeff @atom:900_bNT_aNT_dNT_iNT @atom:900_bNT_aNT_dNT_iNT 0.170 3.300 - pair_coeff @atom:901_bNT_aNT_dNT_iNT @atom:901_bNT_aNT_dNT_iNT 0.170 3.300 - pair_coeff @atom:902_bNT_aNT_dNT_iNT @atom:902_bNT_aNT_dNT_iNT 0.170 3.300 - pair_coeff @atom:903_bCT_aCT_dCT_iCT @atom:903_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:904_bCT_aCT_dCT_iCT @atom:904_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:905_bCT_aCT_dCT_iCT @atom:905_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:906_bCT_aCT_dCT_iCT @atom:906_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:907_bCT_aCT_dCT_iCT @atom:907_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:908_bCT_aCT_dCT_iCT @atom:908_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:909_bH~_aH~_dH~_iH~ @atom:909_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:910_bH~_aH~_dH~_iH~ @atom:910_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:911_bHC_aHC_dHC_iHC @atom:911_bHC_aHC_dHC_iHC 0.015 2.500 - pair_coeff @atom:912_bCT_aCT_dCT_iCT @atom:912_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:913_bCT_aCT_dCT_iCT @atom:913_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:914_bCT_aCT_dCT_iCT @atom:914_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:915_bCT_aCT_dCT_iCT @atom:915_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:916_bCA_aCA_dCA_iCA @atom:916_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:917_bCA_aCA_dCA_iCA @atom:917_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:918_bCA_aCA_dCA_iCA @atom:918_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:919_bCT_aCT_dCT_iCT @atom:919_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:920_bCT_aCT_dCT_iCT @atom:920_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:921_bCT_aCT_dCT_iCT @atom:921_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:922_bCT_aCT_dCT_iCT @atom:922_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:923_bCT_aCT_dCT_iCT @atom:923_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:924_bCT_aCT_dCT_iCT @atom:924_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:925_bCZ_aCZ_dCZ_iCZ @atom:925_bCZ_aCZ_dCZ_iCZ 0.110 3.500 - pair_coeff @atom:926_bHC_aHC_dHC_iHC @atom:926_bHC_aHC_dHC_iHC 0.015 2.420 - pair_coeff @atom:927_bCT_aCT_dCT_iCT @atom:927_bCT_aCT_dCT_iCT 0.066 3.550 - pair_coeff @atom:928_bCT_aCT_dCT_iCT @atom:928_bCT_aCT_dCT_iCT 0.066 3.510 - pair_coeff @atom:929_bCT_aCT_dCT_iCT @atom:929_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:930_bCT_aCT_dCT_iCT @atom:930_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:931_bCO_aCO_dCO_iCO @atom:931_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:932_bCO_aCO_dCO_iCO @atom:932_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:933_bCO_aCO_dCO_iCO @atom:933_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:934_bOH_aOH_dOH_iOH @atom:934_bOH_aOH_dOH_iOH 0.170 3.120 - pair_coeff @atom:935_bHO_aHO_dHO_iHO @atom:935_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:936_bN§_aN§_dN§_iN§ @atom:936_bN§_aN§_dN§_iN§ 0.17 3.25 - pair_coeff @atom:937_bN§_aN§_dN§_iN§ @atom:937_bN§_aN§_dN§_iN§ 0.17 3.25 - pair_coeff @atom:938_bN§_aN§_dN§_iN§ @atom:938_bN§_aN§_dN§_iN§ 0.17 3.25 - pair_coeff @atom:939_bCZ_aCZ_dCZ_iCZ @atom:939_bCZ_aCZ_dCZ_iCZ 0.210 3.300 - pair_coeff @atom:940_bN3_aN3_dN3_iN3 @atom:940_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:941_bH3_aH3_dH3_iH3 @atom:941_bH3_aH3_dH3_iH3 0.0 0.0 - pair_coeff @atom:942_bCT_aCT_dCT_iCT @atom:942_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:943_bCT_aCT_dCT_iCT @atom:943_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:944_bCT_aCT_dCT_iCT @atom:944_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:945_bCT_aCT_dCT_iCT @atom:945_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:946_bCW_aCW_dCW_iCW @atom:946_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:947_bCS_aCS_dCS_iCS @atom:947_bCS_aCS_dCS_iCS 0.076 3.550 - pair_coeff @atom:948_bC!_aC!_dC!_iC! @atom:948_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:949_bC!_aC!_dC!_iC! @atom:949_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:950_bHC_aHC_dHC_iHC @atom:950_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:951_bCT_aCT_dCT_iCT @atom:951_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:952_bC~_aC~_dC~_iC~ @atom:952_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:953_bN3_aN3_dN3_iN3 @atom:953_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:954_bO2_aO2_dO2_iO2 @atom:954_bO2_aO2_dO2_iO2 0.210 2.960 - pair_coeff @atom:955_bH3_aH3_dH3_iH3 @atom:955_bH3_aH3_dH3_iH3 0.0 0.0 - pair_coeff @atom:956_bF~_aF~_dF~_iF~ @atom:956_bF~_aF~_dF~_iF~ 0.061 2.940 - pair_coeff @atom:957_bCT_aCT_dCT_iCT @atom:957_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:958_bHC_aHC_dHC_iHC @atom:958_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:959_bCT_aCT_dCT_iCT @atom:959_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:960_bCT_aCT_dCT_iCT @atom:960_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:961_bCF_aCF_dCF_iCF @atom:961_bCF_aCF_dCF_iCF 0.066 3.500 - pair_coeff @atom:962_bCF_aCF_dCF_iCF @atom:962_bCF_aCF_dCF_iCF 0.066 3.500 - pair_coeff @atom:963_bCF_aCF_dCF_iCF @atom:963_bCF_aCF_dCF_iCF 0.066 3.500 - pair_coeff @atom:964_bCF_aCF_dCF_iCF @atom:964_bCF_aCF_dCF_iCF 0.097 3.500 - pair_coeff @atom:965_bF~_aF~_dF~_iF~ @atom:965_bF~_aF~_dF~_iF~ 0.053 2.950 - pair_coeff @atom:966_bCT_aCT_dCT_iCT @atom:966_bCT_aCT_dCT_iCT 0.062 3.250 - pair_coeff @atom:967_bHC_aHC_dHC_iHC @atom:967_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:968_bCT_aCT_dCT_iCT @atom:968_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:969_bCT_aCT_dCT_iCT @atom:969_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:970_bCl_aCl_dCl_iCl @atom:970_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:971_bCT_aCT_dCT_iCT @atom:971_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:972_bHC_aHC_dHC_iHC @atom:972_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:973_bCT_aCT_dCT_iCT @atom:973_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:974_bCT_aCT_dCT_iCT @atom:974_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:975_bBr_aBr_dBr_iBr @atom:975_bBr_aBr_dBr_iBr 0.470 3.470 - pair_coeff @atom:976_bCT_aCT_dCT_iCT @atom:976_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:977_bHC_aHC_dHC_iHC @atom:977_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:978_bCT_aCT_dCT_iCT @atom:978_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:979_bCT_aCT_dCT_iCT @atom:979_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:980_bF~_aF~_dF~_iF~ @atom:980_bF~_aF~_dF~_iF~ 0.061 2.940 - pair_coeff @atom:981_bCl_aCl_dCl_iCl @atom:981_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:982_bBr_aBr_dBr_iBr @atom:982_bBr_aBr_dBr_iBr 0.470 3.470 - pair_coeff @atom:983_bCA_aCA_dCA_iCA @atom:983_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:984_bOS_aOS_dOS_iOS @atom:984_bOS_aOS_dOS_iOS 0.140 2.900 - pair_coeff @atom:985_bCT_aCT_dCT_iCT @atom:985_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:986_bF~_aF~_dF~_iF~ @atom:986_bF~_aF~_dF~_iF~ 0.060 2.900 - pair_coeff @atom:987_bN~_aN~_dN~_iN~ @atom:987_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:988_bCA_aCA_dCA_iCA @atom:988_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:989_bCT_aCT_dCT_iCT @atom:989_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:990_bC~_aC~_dC~_iC~ @atom:990_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:991_bC~_aC~_dC~_iC~ @atom:991_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:992_bO~_aO~_dO~_iO~ @atom:992_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:993_bN~_aN~_dN~_iN~ @atom:993_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:994_bH~_aH~_dH~_iH~ @atom:994_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:995_bOH_aOH_dOH_iOH @atom:995_bOH_aOH_dOH_iOH 0.170 3.120 - pair_coeff @atom:996_bHO_aHO_dHO_iHO @atom:996_bHO_aHO_dHO_iHO 0.000 0.000 - pair_coeff @atom:997_bCT_aCT_dCT_iCT @atom:997_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:998_bCT_aCT_dCT_iCT @atom:998_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1000_bC!_aC!_dC!_iC! @atom:1000_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:1001_bC!_aC!_dC!_iC! @atom:1001_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:1002_bC!_aC!_dC!_iC! @atom:1002_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:1003_bC!_aC!_dC!_iC! @atom:1003_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:1004_bCA_aCA_dCA_iCA @atom:1004_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1005_bZn_aZn_dZn_iZn @atom:1005_bZn_aZn_dZn_iZn 0.0125 1.960 - pair_coeff @atom:1006_bXC_aXC_dXC_iXC @atom:1006_bXC_aXC_dXC_iXC 0.0 0.0 - pair_coeff @atom:1007_bXB_aXB_dXB_iXB @atom:1007_bXB_aXB_dXB_iXB 0.0 0.0 - pair_coeff @atom:1008_bXI_aXI_dXI_iXI @atom:1008_bXI_aXI_dXI_iXI 0.0 0.0 - pair_coeff @atom:1009_bCA_aCA_dCA_iCA @atom:1009_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1010_bCl_aCl_dCl_iCl @atom:1010_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:1011_bCT_aCT_dCT_iCT @atom:1011_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1012_bCT_aCT_dCT_iCT @atom:1012_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1013_bCT_aCT_dCT_iCT @atom:1013_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1014_bI~_aI~_dI~_iI~ @atom:1014_bI~_aI~_dI~_iI~ 0.600 3.750 - pair_coeff @atom:1015_bHC_aHC_dHC_iHC @atom:1015_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:1016_bCA_aCA_dCA_iCA @atom:1016_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1017_bBr_aBr_dBr_iBr @atom:1017_bBr_aBr_dBr_iBr 0.470 3.470 - pair_coeff @atom:1018_bCA_aCA_dCA_iCA @atom:1018_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1019_bI~_aI~_dI~_iI~ @atom:1019_bI~_aI~_dI~_iI~ 0.600 3.750 - pair_coeff @atom:1021_bN~_aN~_dN~_iN~ @atom:1021_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:1022_bCA_aCA_dCA_iCA @atom:1022_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1025_bO^_aO^_dO^_iO^ @atom:1025_bO^_aO^_dO^_iO^ 0.140 2.900 - pair_coeff @atom:1026_bCY_aCY_dCY_iCY @atom:1026_bCY_aCY_dCY_iCY 0.066 3.500 - pair_coeff @atom:1027_bCY_aCY_dCY_iCY @atom:1027_bCY_aCY_dCY_iCY 0.066 3.500 - pair_coeff @atom:1028_bCY_aCY_dCY_iCY @atom:1028_bCY_aCY_dCY_iCY 0.066 3.500 - pair_coeff @atom:1029_bHC_aHC_dHC_iHC @atom:1029_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:1032_bCA_aCA_dCA_iCA @atom:1032_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1033_bN~_aN~_dN~_iN~ @atom:1033_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:1034_bCA_aCA_dCA_iCA @atom:1034_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1035_bC~_aC~_dC~_iC~ @atom:1035_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:1036_bO~_aO~_dO~_iO~ @atom:1036_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:1037_bNM_aNM_dNM_iNM @atom:1037_bNM_aNM_dNM_iNM 0.170 3.250 - pair_coeff @atom:1038_bCT_aCT_dCT_iCT @atom:1038_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1039_bCT_aCT_dCT_iCT @atom:1039_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1040_bCT_aCT_dCT_iCT @atom:1040_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1041_bCT_aCT_dCT_iCT @atom:1041_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1042_bHC_aHC_dHC_iHC @atom:1042_bHC_aHC_dHC_iHC 0.015 2.420 - pair_coeff @atom:1043_bC~_aC~_dC~_iC~ @atom:1043_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:1044_bO~_aO~_dO~_iO~ @atom:1044_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:1045_bHC_aHC_dHC_iHC @atom:1045_bHC_aHC_dHC_iHC 0.015 2.420 - pair_coeff @atom:1049_bCT_aCT_dCT_iCT @atom:1049_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1050_bCT_aCT_dCT_iCT @atom:1050_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1051_bCT_aCT_dCT_iCT @atom:1051_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1052_bCT_aCT_dCT_iCT @atom:1052_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1053_bCT_aCT_dCT_iCT @atom:1053_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1054_bCT_aCT_dCT_iCT @atom:1054_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1055_bCT_aCT_dCT_iCT @atom:1055_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1056_bCT_aCT_dCT_iCT @atom:1056_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1057_bCT_aCT_dCT_iCT @atom:1057_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1058_bCT_aCT_dCT_iCT @atom:1058_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1060_bSi_aSi_dSi_iSi @atom:1060_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1061_bSi_aSi_dSi_iSi @atom:1061_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1062_bSi_aSi_dSi_iSi @atom:1062_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1063_bSi_aSi_dSi_iSi @atom:1063_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1064_bH~_aH~_dH~_iH~ @atom:1064_bH~_aH~_dH~_iH~ 0.03 2.50 - pair_coeff @atom:1065_bCT_aCT_dCT_iCT @atom:1065_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1066_bCT_aCT_dCT_iCT @atom:1066_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1067_bCT_aCT_dCT_iCT @atom:1067_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1068_bCT_aCT_dCT_iCT @atom:1068_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1069_bCA_aCA_dCA_iCA @atom:1069_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:1070_bSi_aSi_dSi_iSi @atom:1070_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1071_bSi_aSi_dSi_iSi @atom:1071_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1072_bSi_aSi_dSi_iSi @atom:1072_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1073_bOH_aOH_dOH_iOH @atom:1073_bOH_aOH_dOH_iOH 0.17 3.12 - pair_coeff @atom:1074_bHO_aHO_dHO_iHO @atom:1074_bHO_aHO_dHO_iHO 0.00 0.00 - pair_coeff @atom:1075_bSi_aSi_dSi_iSi @atom:1075_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1076_bSi_aSi_dSi_iSi @atom:1076_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1077_bSi_aSi_dSi_iSi @atom:1077_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1078_bOS_aOS_dOS_iOS @atom:1078_bOS_aOS_dOS_iOS 0.14 2.90 - pair_coeff @atom:1079_bSi_aSi_dSi_iSi @atom:1079_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1080_bSi_aSi_dSi_iSi @atom:1080_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1081_bSi_aSi_dSi_iSi @atom:1081_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1082_bSi_aSi_dSi_iSi @atom:1082_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1083_bSi_aSi_dSi_iSi @atom:1083_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1084_bSi_aSi_dSi_iSi @atom:1084_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1096_bCA_aCA_dCA_iCA @atom:1096_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:1097_bHA_aHA_dHA_iHA @atom:1097_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:1098_bCA_aCA_dCA_iCA @atom:1098_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:1099_bHA_aHA_dHA_iHA @atom:1099_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:1100_bF~_aF~_dF~_iF~ @atom:1100_bF~_aF~_dF~_iF~ 0.72000 3.08 - pair_coeff @atom:1101_bCl_aCl_dCl_iCl @atom:1101_bCl_aCl_dCl_iCl 0.11779 4.18 - pair_coeff @atom:1102_bBr_aBr_dBr_iBr @atom:1102_bBr_aBr_dBr_iBr 0.09000 4.51 - pair_coeff @atom:1103_bI~_aI~_dI~_iI~ @atom:1103_bI~_aI~_dI~_iI~ 0.07000 5.15 - pair_coeff @atom:1106_bLi_aLi_dLi_iLi @atom:1106_bLi_aLi_dLi_iLi 0.018279 2.70 - pair_coeff @atom:1107_bNa_aNa_dNa_iNa @atom:1107_bNa_aNa_dNa_iNa 0.002772 3.35 - pair_coeff @atom:1108_bK~_aK~_dK~_iK~ @atom:1108_bK~_aK~_dK~_iK~ 0.000328 4.06 - pair_coeff @atom:1109_bRb_aRb_dRb_iRb @atom:1109_bRb_aRb_dRb_iRb 0.000171 4.32 - pair_coeff @atom:1110_bCs_aCs_dCs_iCs @atom:1110_bCs_aCs_dCs_iCs 0.000081 4.82 - pair_coeff @atom:1111_bMg_aMg_dMg_iMg @atom:1111_bMg_aMg_dMg_iMg 0.875044 2.91 - pair_coeff @atom:1112_bCa_aCa_dCa_iCa @atom:1112_bCa_aCa_dCa_iCa 0.449657 3.47 - pair_coeff @atom:1113_bSr_aSr_dSr_iSr @atom:1113_bSr_aSr_dSr_iSr 0.118226 3.82 - pair_coeff @atom:1114_bBa_aBa_dBa_iBa @atom:1114_bBa_aBa_dBa_iBa 0.047096 4.18 - pair_coeff @atom:1120_bCT_aCT_dCT_iCT @atom:1120_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1121_bCT_aCT_dCT_iCT @atom:1121_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1122_bCT_aCT_dCT_iCT @atom:1122_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1123_bCT_aCT_dCT_iCT @atom:1123_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1124_bHC_aHC_dHC_iHC @atom:1124_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:1125_bN3_aN3_dN3_iN3 @atom:1125_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:1126_bCA_aCA_dCA_iCA @atom:1126_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1127_bN3_aN3_dN3_iN3 @atom:1127_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:1128_bCA_aCA_dCA_iCA @atom:1128_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1151_bC|_aC|_dC|_iC| @atom:1151_bC|_aC|_dC|_iC| 0.076 3.550 - pair_coeff @atom:1152_bC|_aC|_dC|_iC| @atom:1152_bC|_aC|_dC|_iC| 0.076 3.550 - pair_coeff @atom:1153_bHC_aHC_dHC_iHC @atom:1153_bHC_aHC_dHC_iHC 0.030 2.420 - pair_coeff @atom:1154_bCM_aCM_dCM_iCM @atom:1154_bCM_aCM_dCM_iCM 0.086 3.300 - pair_coeff @atom:1155_bCM_aCM_dCM_iCM @atom:1155_bCM_aCM_dCM_iCM 0.086 3.300 - pair_coeff @atom:1156_bCM_aCM_dCM_iCM @atom:1156_bCM_aCM_dCM_iCM 0.086 3.300 - pair_coeff @atom:1157_bC°_aC°_dC°_iC° @atom:1157_bC°_aC°_dC°_iC° 0.086 3.300 - pair_coeff @atom:1158_bC°_aC°_dC°_iC° @atom:1158_bC°_aC°_dC°_iC° 0.086 3.300 - pair_coeff @atom:1159_bO~_aO~_dO~_iO~ @atom:1159_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:1160_bC°_aC°_dC°_iC° @atom:1160_bC°_aC°_dC°_iC° 0.06762 2.620 - pair_coeff @atom:1161_bO~_aO~_dO~_iO~ @atom:1161_bO~_aO~_dO~_iO~ 0.188814 2.930 - pair_coeff @atom:1200_bCT_aCT_dCT_iCT @atom:1200_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1233_bSA_aSA_dSA_iSA @atom:1233_bSA_aSA_dSA_iSA 0.355 3.600 - pair_coeff @atom:1234_bCR_aCR_dCR_iCR @atom:1234_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:1235_bNB_aNB_dNB_iNB @atom:1235_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:1236_bCV_aCV_dCV_iCV @atom:1236_bCV_aCV_dCV_iCV 0.070 3.550 - pair_coeff @atom:1237_bCW_aCW_dCW_iCW @atom:1237_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:1239_bHA_aHA_dHA_iHA @atom:1239_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:1240_bHA_aHA_dHA_iHA @atom:1240_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:1260_bCT_aCT_dCT_iCT @atom:1260_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1261_bCT_aCT_dCT_iCT @atom:1261_bCT_aCT_dCT_iCT 0.062 3.250 - pair_coeff @atom:1262_bOH_aOH_dOH_iOH @atom:1262_bOH_aOH_dOH_iOH 0.170 3.070 - pair_coeff @atom:1263_bHO_aHO_dHO_iHO @atom:1263_bHO_aHO_dHO_iHO 0.000 0.00 - pair_coeff @atom:1264_bF~_aF~_dF~_iF~ @atom:1264_bF~_aF~_dF~_iF~ 0.061 2.940 - pair_coeff @atom:1265_bHC_aHC_dHC_iHC @atom:1265_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:1268_bCY_aCY_dCY_iCY @atom:1268_bCY_aCY_dCY_iCY 0.088 3.430 - pair_coeff @atom:1269_bCM_aCM_dCM_iCM @atom:1269_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:1270_bCY_aCY_dCY_iCY @atom:1270_bCY_aCY_dCY_iCY 0.088 3.430 - pair_coeff @atom:1271_bCZ_aCZ_dCZ_iCZ @atom:1271_bCZ_aCZ_dCZ_iCZ 0.110 3.500 - pair_coeff @atom:9999_btipO_atipO_dtipO_itipO @atom:9999_btipO_atipO_dtipO_itipO 0.102 3.188 - pair_coeff @atom:9998_btipH_atipH_dtipH_itipH @atom:9998_btipH_atipH_dtipH_itipH 0.0 0.0 - pair_coeff @atom:9997_btipO_atipO_dtipO_itipO @atom:9997_btipO_atipO_dtipO_itipO 0.16275 3.16435 - pair_coeff @atom:9996_btipH_atipH_dtipH_itipH @atom:9996_btipH_atipH_dtipH_itipH 0.0 0.0 - pair_coeff @atom:9995_btipM_atipM_dtipM_itipM @atom:9995_btipM_atipM_dtipM_itipM 0.0 1.0 - pair_coeff @atom:9994_btipO_atipO_dtipO_itipO @atom:9994_btipO_atipO_dtipO_itipO 0.1780 3.0970 - pair_coeff @atom:9993_btipH_atipH_dtipH_itipH @atom:9993_btipH_atipH_dtipH_itipH 0.0 1.0 - pair_coeff @atom:9992_btipL_atipL_dtipL_itipL @atom:9992_btipL_atipL_dtipL_itipL 0.0 1.0 - pair_coeff @atom:9991_bspcO_aspcO_dspcO_ispcO @atom:9991_bspcO_aspcO_dspcO_ispcO 0.1553 3.166 - pair_coeff @atom:9989_bspcO_aspcO_dspcO_ispcO @atom:9989_bspcO_aspcO_dspcO_ispcO 0.1553 3.166 - pair_coeff @atom:9990_bspcH_aspcH_dspcH_ispcH @atom:9990_bspcH_aspcH_dspcH_ispcH 0.0 0.0 - pair_coeff @atom:9988_bspcH_aspcH_dspcH_ispcH @atom:9988_bspcH_aspcH_dspcH_ispcH 0.0 0.0 - pair_coeff @atom:9987_bopcO_aopcO_dopcO_iopcO @atom:9987_bopcO_aopcO_dopcO_iopcO 0.21280 3.166552 - pair_coeff @atom:9986_bopcH_aopcH_dopcH_iopcH @atom:9986_bopcH_aopcH_dopcH_iopcH 0.0 0.0 - pair_coeff @atom:9985_bopcE_aopcE_dopcE_iopcE @atom:9985_bopcE_aopcE_dopcE_iopcE 0.0 1.781797 - } # (end of pair_coeffs) - - - - - # NOTE: all bonded interaction name can't have '*' or '?' characters, so in each - # bonded sections such characters will be replaced with another character - # that, at the time of writing, is not used for atom types (* -> £, ? -> €). - - - - # ------- Bond Interactions: ------- - # https://docs.lammps.org/bond_harmonic.html - # Syntax: - # bond_coeff BondTypeName parameters... - - - write_once("In Settings") { - bond_coeff @bond:C£_C2 317. 1.495 # TRP(OL) - bond_coeff @bond:C£_CB 388. 1.459 # TRP - bond_coeff @bond:C£_CC 546. 1.352 # TRP - bond_coeff @bond:C£_CG 546. 1.352 # TRP - bond_coeff @bond:C£_CT 317. 1.495 # TRP(OL) - bond_coeff @bond:C£_CW 546. 1.352 # TRP - bond_coeff @bond:C£_HC 340. 1.08 # - bond_coeff @bond:B~_OS 320. 1.486 # wlj temp borate B3LYP - bond_coeff @bond:C!_C! 385. 1.460 # wlj - bond_coeff @bond:C!_C= 385. 1.38 # MKD MP2(full)/6-311G(d,p) - bond_coeff @bond:C!_CM 385. 1.460 # wlj - bond_coeff @bond:C!_CR 385. 1.460 # wlj - bond_coeff @bond:C!_CS 385. 1.460 # wlj - bond_coeff @bond:C!_CU 385. 1.460 # wlj - bond_coeff @bond:C!_CV 385. 1.460 # wlj - bond_coeff @bond:C!_CW 385. 1.460 # wlj - bond_coeff @bond:C!_C~ 385. 1.460 # wlj - bond_coeff @bond:C!_NA 427. 1.381 # MKD changed from 1.440 to 1.381 - bond_coeff @bond:C!_NC 483. 1.339 # wlj - bond_coeff @bond:C!_NE 385. 1.42 # - bond_coeff @bond:C+_HC 532.8 1.084 # wlj - " - bond_coeff @bond:C2_C2 260. 1.526 # AA(OL) - bond_coeff @bond:C2_C3 260. 1.526 # ILE(OL) - bond_coeff @bond:C2_CA 317. 1.51 # PHE,TYR - bond_coeff @bond:C2_CC 317. 1.504 # HIS - bond_coeff @bond:C2_CD 317. 1.51 # PHE,TYR - bond_coeff @bond:C2_CH 260. 1.526 # AA,SUG - bond_coeff @bond:C2_F~ 367. 1.38 # wlj - bond_coeff @bond:C2_N2 337. 1.463 # ARG(OL) - bond_coeff @bond:C2_N3 367. 1.471 # LYS(OL) - bond_coeff @bond:C2_NT 382. 1.448 # JACS 112, 8314 (90) - bond_coeff @bond:C2_N~ 337. 1.449 # GLY(OL) - bond_coeff @bond:C2_OH 386. 1.425 # SUG(OL),SER - bond_coeff @bond:C2_OS 320. 1.425 # SUG(OL) - bond_coeff @bond:C2_SH 222. 1.81 # CYS(OL) - bond_coeff @bond:C2_S~ 222. 1.81 # CYX(OL) - bond_coeff @bond:C3_C3 260. 1.526 # Ethane - bond_coeff @bond:C3_CH 260. 1.526 # ALA - bond_coeff @bond:C3_CM 317. 1.51 # THY(use std C-C) - bond_coeff @bond:C3_N2 337. 1.463 # ARG(OL) - bond_coeff @bond:C3_N3 367. 1.471 # - bond_coeff @bond:C3_NT 382. 1.448 # " - bond_coeff @bond:C3_N~ 337. 1.449 # est - bond_coeff @bond:C3_N§ 337. 1.475 # 9 methyl bases - bond_coeff @bond:C3_OH 386. 1.425 # SUG(OL),SER - bond_coeff @bond:C3_OS 320. 1.425 # DMP - bond_coeff @bond:C3_SH 222. 1.81 # CYS(OL) - bond_coeff @bond:C3_S~ 222. 1.81 # MET(OL) - bond_coeff @bond:C7_C2 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C7_C3 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C7_C7 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C7_CH 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C7_CT 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C8_C2 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C8_C3 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C8_C7 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C8_C8 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C8_CH 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C8_CT 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C9_C7 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C9_C8 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C9_C9 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C=_C= 385. 1.460 # wlj 1,3-diene 3/97 - bond_coeff @bond:C=_CT 317. 1.51 # wlj - bond_coeff @bond:C=_CZ 400. 1.426 # wlj 9/06 - bond_coeff @bond:C=_C~ 385. 1.460 # wlj acrolein - bond_coeff @bond:C=_HA 340. 1.08 # wlj - bond_coeff @bond:C=_HC 340. 1.08 # wlj - bond_coeff @bond:C=_N2 481. 1.340 # wlj - bond_coeff @bond:C=_N= 415. 1.428 # wlj azadiene 9/02 - bond_coeff @bond:C=_NC 457. 1.290 # imine - bond_coeff @bond:C=_N~ 481. 1.340 # wlj - bond_coeff @bond:CA_Br 300. 1.87 # wlj - bond_coeff @bond:CA_C! 469. 1.40 # - bond_coeff @bond:CA_C= 427. 1.433 # - bond_coeff @bond:CA_CA 469. 1.40 # TRP,TYR,PHE - bond_coeff @bond:CA_CB 469. 1.404 # ADE - bond_coeff @bond:CA_CC 469. 1.40 # TRP - bond_coeff @bond:CA_CD 469. 1.40 # PHE,TYR - bond_coeff @bond:CA_CJ 427. 1.433 # CYT - bond_coeff @bond:CA_CM 427. 1.433 # - bond_coeff @bond:CA_CN 469. 1.40 # TRP - bond_coeff @bond:CA_CT 317. 1.51 # PHE,TYR - bond_coeff @bond:CA_CW 546. 1.367 # pyrrole - wlj - bond_coeff @bond:CA_CY 317. 1.49 # wlj - bond_coeff @bond:CA_CZ 400. 1.451 # wlj 9/98 - bond_coeff @bond:CA_Cl 300. 1.725 # wlj - bond_coeff @bond:CA_C| 427. 1.433 # - bond_coeff @bond:CA_F~ 420. 1.354 # wlj - bond_coeff @bond:CA_HA 367. 1.080 # PHE, etc. - bond_coeff @bond:CA_I~ 250. 2.08 # wlj - bond_coeff @bond:CA_N2 481. 1.340 # ARG - bond_coeff @bond:CA_N3 400. 1.45 # LYS(OL) - bond_coeff @bond:CA_NA 427. 1.381 # GUA - bond_coeff @bond:CA_NB 414. 1.391 # Added DSM (from CB-NB) - bond_coeff @bond:CA_NC 483. 1.339 # ADE,GUA,CYT - bond_coeff @bond:CA_NO 400. 1.460 # wlj nitro - bond_coeff @bond:CA_NT 481. 1.340 # wlj/rr anilines - bond_coeff @bond:CA_NY 382. 1.385 # jtr - neutral Arg; MLL - bond_coeff @bond:CA_NZ 400. 1.410 # wlj 10/04 isonitrile - bond_coeff @bond:CA_N~ 427. 1.381 # Added DSM (from GUA) - bond_coeff @bond:CA_OH 450. 1.364 # - bond_coeff @bond:CA_OS 450. 1.364 # wlj - bond_coeff @bond:CA_P~ 220. 1.78 # - bond_coeff @bond:CA_SH 250. 1.74 # wlj - bond_coeff @bond:CA_S~ 250. 1.76 # thioanisole copy from CW-S rcr HIVRT - bond_coeff @bond:CB_C! 469. 1.40 # - bond_coeff @bond:CB_CB 520. 1.370 # ADE,GUA - bond_coeff @bond:CB_CD 469. 1.40 # TRP - bond_coeff @bond:CB_CN 447. 1.419 # TRP - bond_coeff @bond:CB_CT 317. 1.51 # Added DSM (from CA-CT) - bond_coeff @bond:CB_CV 520. 1.410 # ADE,GUA - bond_coeff @bond:CB_NA 436. 1.374 # wlj - bond_coeff @bond:CB_NB 414. 1.391 # ADE,GUA,HIS - bond_coeff @bond:CB_NC 461. 1.354 # ADE,GUA - bond_coeff @bond:CB_N§ 436. 1.374 # ADE,GUA - bond_coeff @bond:CB_OS 340. 1.360 # wlj - bond_coeff @bond:CC_CB 520. 1.370 # Added DSM (from CB-CB) - bond_coeff @bond:CC_CF 512. 1.375 # HIS - bond_coeff @bond:CC_CG 518. 1.371 # HIS - bond_coeff @bond:CC_CT 317. 1.504 # HIS - bond_coeff @bond:CC_CV 512. 1.375 # HIS - bond_coeff @bond:CC_CW 518. 1.371 # HIS - bond_coeff @bond:CC_NA 422. 1.385 # HIS - bond_coeff @bond:CC_NB 410. 1.394 # ADE,GUA,HIS - bond_coeff @bond:CD_CC 469. 1.40 # TRP - bond_coeff @bond:CD_CD 469. 1.40 # TRP,TYR,PHE - bond_coeff @bond:CD_CN 469. 1.40 # TRP - bond_coeff @bond:CE_NB 529. 1.304 # ADE,GUA - bond_coeff @bond:CE_N§ 440. 1.371 # ADE,GUA - bond_coeff @bond:CF_CF 268. 1.529 # wlj JPC 105, 4118 (2001) - bond_coeff @bond:CF_F~ 367. 1.332 # wlj JPCA 105, 4118 (2001) - bond_coeff @bond:CF_NB 410. 1.394 # ADE,GUA,HIS - bond_coeff @bond:CG_NA 427. 1.381 # TRP,HIS - bond_coeff @bond:CH_CH 260. 1.526 # SUG(as in CH-C2),ILE - bond_coeff @bond:CH_NT 382. 1.448 # wlj - MM3 based - bond_coeff @bond:CH_N~ 337. 1.449 # AA - bond_coeff @bond:CH_N§ 337. 1.475 # ADE,GUA,CYT,URA - bond_coeff @bond:CH_OH 386. 1.425 # RSUG,THR - bond_coeff @bond:CH_OS 320. 1.425 # SUG - bond_coeff @bond:CI_NC 502. 1.324 # ADE - bond_coeff @bond:CJ_CJ 549. 1.350 # URA,CYT - bond_coeff @bond:CJ_CM 549. 1.350 # THY - bond_coeff @bond:CJ_N§ 448. 1.365 # URA,CYT - bond_coeff @bond:CK_H5 367. 1.08 # - bond_coeff @bond:CK_HA 340. 1.08 # - bond_coeff @bond:CK_NA 440. 1.371 # - bond_coeff @bond:CK_NB 529. 1.304 # - bond_coeff @bond:CK_N§ 440. 1.371 # - bond_coeff @bond:CM_Br 300. 1.90 # wlj - bond_coeff @bond:CM_C= 549. 1.340 # wlj - bond_coeff @bond:CM_CM 549. 1.340 # wlj - bond_coeff @bond:CM_CT 317. 1.51 # wlj - bond_coeff @bond:CM_CY 317. 1.51 # hept, copy from CM-CT rcr HIVRT - bond_coeff @bond:CM_CZ 400. 1.426 # wlj 9/06 - bond_coeff @bond:CM_Cl 300. 1.725 # wlj - bond_coeff @bond:CM_F~ 420. 1.340 # wlj - bond_coeff @bond:CM_H4 367. 1.08 # - bond_coeff @bond:CM_HA 340. 1.08 # wlj - bond_coeff @bond:CM_HC 340. 1.08 # wlj - bond_coeff @bond:CM_I~ 250. 2.08 # wlj - bond_coeff @bond:CM_NA 448. 1.365 # copy from above for CytH+ (jtr 5-14-91) - bond_coeff @bond:CM_NC 483. 1.339 # ADE,GUA,CYT - bond_coeff @bond:CM_N~ 427. 1.381 # wlj - bond_coeff @bond:CM_N§ 448. 1.365 # - bond_coeff @bond:CM_OH 450. 1.370 # wlj - bond_coeff @bond:CM_OS 450. 1.370 # wlj - bond_coeff @bond:CM_S~ 250. 1.76 # hept, copy from CW-S rcr HIVRT - bond_coeff @bond:CN_NA 428. 1.38 # TRP - bond_coeff @bond:CO_C2 260. 1.526 # " - bond_coeff @bond:CO_C3 260. 1.526 # " - bond_coeff @bond:CO_N§ 337. 1.475 # jtr (12/7/01) - bond_coeff @bond:CO_OS 320. 1.38 # Acetal - wlj 2/93 - bond_coeff @bond:CP_C! 385. 1.46 # MKD New Thiophene -MP2(full)/6-311G(d,p) - bond_coeff @bond:CP_CS 546. 1.38 # MKD New Thiophene -MP2(full)/6-311G(d,p) - bond_coeff @bond:CP_CT 278. 1.496 # JT-R 2014/04 2-alkyl thiophenes, MP2/aug-cc-pVTZ - bond_coeff @bond:CP_HA 367. 1.08 # MKD New Thiophene -MP2(full)/6-311G(d,p) - bond_coeff @bond:CP_NA 477. 1.343 # HIS - bond_coeff @bond:CP_NB 488. 1.335 # HIS(MOD) - bond_coeff @bond:CP_NT 481. 1.380 # JT-R 2014/04 2-amino thiophenes - bond_coeff @bond:CP_OH 278. 1.366 # JT-R 2014/04 2-alkyl thiophenes, MP2/aug-cc-pVTZ - bond_coeff @bond:CP_OS 340. 1.356 # JT-R 2014/04 thiophene ethers - bond_coeff @bond:CP_SA__1 250. 1.74 # wlj - bond_coeff @bond:CP_SA__2 250. 1.71 # MKD New Thiophene -MP2(full)/6-311G(d,p), JT-R 2014/04 change "S " to SA - bond_coeff @bond:CP_SH 220. 1.763 # JT-R 2014/04 thiophene thiol - bond_coeff @bond:CP_S~ 250. 1.74 # wlj - bond_coeff @bond:CQ_H5 367. 1.08 # - bond_coeff @bond:CQ_HA 367. 1.08 # - bond_coeff @bond:CQ_N2 481. 1.340 # wlj - bond_coeff @bond:CQ_NC 502. 1.324 # - bond_coeff @bond:CQ_N~ 427. 1.381 # wlj - bond_coeff @bond:CR_Br 300. 1.87 # wlj - bond_coeff @bond:CR_CS 520. 1.370 # wlj - bond_coeff @bond:CR_Cl 300. 1.725 # wlj - bond_coeff @bond:CR_F~ 420. 1.354 # wlj - bond_coeff @bond:CR_H5 367. 1.08 # - bond_coeff @bond:CR_HA 367. 1.08 # - bond_coeff @bond:CR_I~ 250. 2.08 # wlj - bond_coeff @bond:CR_N2 481. 1.340 # wlj - bond_coeff @bond:CR_NA 477. 1.343 # HIS - bond_coeff @bond:CR_NB 488. 1.335 # HIS(MOD) - bond_coeff @bond:CR_NC 461. 1.354 # wlj - bond_coeff @bond:CR_NS 477. 1.343 # HIS - bond_coeff @bond:CR_NX 477. 1.343 # HIS - bond_coeff @bond:CR_SA 250. 1.76 # wlj - bond_coeff @bond:CR_S~ 250. 1.76 # wlj - bond_coeff @bond:CS_Br 300. 1.87 # wlj - bond_coeff @bond:CS_CB 469. 1.424 # " - bond_coeff @bond:CS_CS 469. 1.424 # " - bond_coeff @bond:CS_CT 317. 1.495 # wlj - bond_coeff @bond:CS_CW 546. 1.367 # wlj/nm - bond_coeff @bond:CS_Cl 300. 1.725 # wlj - bond_coeff @bond:CS_F~ 420. 1.354 # wlj - bond_coeff @bond:CS_HA 367. 1.080 # " - bond_coeff @bond:CS_I~ 250. 2.08 # wlj - bond_coeff @bond:CS_NZ 400. 1.29 # wlj 07/11 diazo - bond_coeff @bond:CT_Br 245. 1.945 # wlj - bond_coeff @bond:CT_C+ 532.8 1.460 # wlj - JACS 94, 4632 (1972) - bond_coeff @bond:CT_C2 260. 1.526 # Added DSM (from C2-CH) - bond_coeff @bond:CT_C3 260. 1.526 # Added DSM (from C3-CH) - bond_coeff @bond:CT_CO 268. 1.5290 # =CT-CT - wd 3/95 - bond_coeff @bond:CT_CT 268. 1.529 # CHARMM 22 parameter file - bond_coeff @bond:CT_CU 317. 1.49 # MKD MP2(full)/6-311G(d,p) - 3-methyl-isoxazole - bond_coeff @bond:CT_CZ 390. 1.470 # wlj 9/98 do 11/98 - bond_coeff @bond:CT_Cl 245. 1.781 # wlj - from MM2 (Tet 31, 1971 (75)) - bond_coeff @bond:CT_F~ 367. 1.36 # wlj compromise JPCA 7202 (2006) - bond_coeff @bond:CT_HC 340. 1.09 # CHARMM 22 parameter file - bond_coeff @bond:CT_I~ 200. 2.19 # wlj see JPOC 7, 420 (1994) - bond_coeff @bond:CT_N2 337. 1.463 # ARG(OL) - bond_coeff @bond:CT_N3 367. 1.471 # LYS(OL) - bond_coeff @bond:CT_NA 337. 1.475 # copy from above for CytH+ (jtr 5-14-91) - bond_coeff @bond:CT_NC 337. 1.449 # wlj azide - bond_coeff @bond:CT_NE 337. 1.475 # - bond_coeff @bond:CT_NM 337. 1.449 # - bond_coeff @bond:CT_NO 375. 1.490 # wlj nitro - bond_coeff @bond:CT_NT 382. 1.448 # " - bond_coeff @bond:CT_NY 382. 1.448 # jtr - neutral Arg; MLL - bond_coeff @bond:CT_NZ 390. 1.430 # wlj 10/04 isonitrile - bond_coeff @bond:CT_N^ 337. 1.449 # wlj - bond_coeff @bond:CT_N~ 337. 1.449 # - bond_coeff @bond:CT_N§ 337. 1.475 # - bond_coeff @bond:CT_OH 320. 1.41 # - bond_coeff @bond:CT_OS 320. 1.41 # - bond_coeff @bond:CT_P+ 212. 1.820 # wlj 9/97 - bond_coeff @bond:CT_P~ 212. 1.843 # wlj 11/95 MM3 based JACS 114, 8536 (92) - bond_coeff @bond:CT_SH 222. 1.81 # CYS(OL) - bond_coeff @bond:CT_S~ 222. 1.81 # CYX(OL) - bond_coeff @bond:CU_Br 300. 1.87 # wlj - bond_coeff @bond:CU_CA 469. 1.421 # " - bond_coeff @bond:CU_CS 469. 1.424 # wlj - bond_coeff @bond:CU_CW 520. 1.370 # wlj - bond_coeff @bond:CU_CZ 400. 1.451 # wlj 6/08 - bond_coeff @bond:CU_Cl 300. 1.725 # wlj - bond_coeff @bond:CU_F~ 420. 1.354 # wlj - bond_coeff @bond:CU_HA 367. 1.080 # " - bond_coeff @bond:CU_I~ 250. 2.08 # wlj - bond_coeff @bond:CU_NB 410. 1.320 # " - bond_coeff @bond:CU_N~ 427. 1.381 # wlj - bond_coeff @bond:CV_Br 300. 1.87 # wlj - bond_coeff @bond:CV_CT 317. 1.504 # jtr: HIE CB-CG - bond_coeff @bond:CV_CW 520. 1.370 # wlj imidazole - bond_coeff @bond:CV_Cl 300. 1.725 # wlj - bond_coeff @bond:CV_F~ 420. 1.354 # wlj - bond_coeff @bond:CV_H4 367. 1.08 # - bond_coeff @bond:CV_HA 367. 1.08 # - bond_coeff @bond:CV_I~ 250. 2.08 # wlj - bond_coeff @bond:CV_NB 410. 1.394 # ADE,GUA,HIS - bond_coeff @bond:CW_Br 300. 1.87 # wlj - bond_coeff @bond:CW_C=__1 481. 1.454 # JT-R 2014/04 2-vinyl furans - bond_coeff @bond:CW_C=__2 549. 1.365 # - bond_coeff @bond:CW_CM 481. 1.454 # JT-R 2014/04 2-vinyl furans - bond_coeff @bond:CW_CT 278. 1.488 # jpt changed from 317. 1.504 jtr: HID CB-CG - bond_coeff @bond:CW_CW 512. 1.375 # - bond_coeff @bond:CW_CY 317. 1.465 # wlj, JT-R 2014/04 copy for cyclopropyl-heterocycle - bond_coeff @bond:CW_Cl 300. 1.725 # wlj - bond_coeff @bond:CW_F~ 420. 1.354 # wlj - bond_coeff @bond:CW_H4 367. 1.08 # - bond_coeff @bond:CW_HA 367. 1.08 # pyrrole - wlj - bond_coeff @bond:CW_I~ 250. 2.08 # wlj - bond_coeff @bond:CW_NA 427. 1.381 # TRP,HIS - bond_coeff @bond:CW_NB 410. 1.394 # - bond_coeff @bond:CW_NT 481. 1.385 # JT-R 2014/04 2-amino pyrroles, furans - bond_coeff @bond:CW_N~ 427. 1.381 # wlj - bond_coeff @bond:CW_OA 340. 1.36 # JT-R 2014/04 Furan - wlj 4/97 - bond_coeff @bond:CW_OS 340. 1.36 # Furan - wlj 4/97 - bond_coeff @bond:CW_SA 250. 1.74 # wlj - bond_coeff @bond:CW_S~ 250. 1.74 # wlj - bond_coeff @bond:CX_CT 317. 1.504 # jtr: HIP CB-CG - bond_coeff @bond:CX_CX 520. 1.370 # copy from CV-CW for HIP - bond_coeff @bond:CX_HA 367. 1.08 # jtr - HIP - bond_coeff @bond:CX_NA 427. 1.381 # jtr - HIP - bond_coeff @bond:CY_CP 280. 1.473 # JT-R 2014/04 cyclopropyl thiophene - bond_coeff @bond:CY_CT 280. 1.510 # " - bond_coeff @bond:CY_CY 260. 1.520 # cyclopropanes, cyclobutanes - wlj - bond_coeff @bond:CY_CZ 400. 1.436 # wlj 6/23 - bond_coeff @bond:CY_HC 340. 1.088 # " - bond_coeff @bond:CY_NT 382. 1.448 # nev, copy from CT-NT rcr HIVRT - bond_coeff @bond:CY_N^ 337. 1.449 # wlj - bond_coeff @bond:CY_N~ 337. 1.449 # wlj - bond_coeff @bond:CY_O^ 260. 1.445 # oxetane MP2/6-311G(d,p) wlj 10/20 - bond_coeff @bond:CY_S~ 222. 1.81 # wlj - bond_coeff @bond:CZ_Br 330. 1.784 # wlj - bond_coeff @bond:CZ_CZ 1150. 1.210 # do 11/98 - JPOC, 9, 191 (1996) - bond_coeff @bond:CZ_Cl 330. 1.637 # wlj - bond_coeff @bond:CZ_F~ 450. 1.279 # wlj - bond_coeff @bond:CZ_NZ 650. 1.157 # wlj 9/98 - bond_coeff @bond:CZ_S~ 300. 1.685 # wlj 9/06 - bond_coeff @bond:C^_CY 317. 1.522 # wlj - bond_coeff @bond:C^_N^ 490. 1.335 # wlj - bond_coeff @bond:C^_O~ 570. 1.229 # wlj - bond_coeff @bond:C|_C! 549. 1.365 # wlj 4/13 - bond_coeff @bond:C|_C= 385. 1.460 # wlj 1,3-triene 6/08 - bond_coeff @bond:C|_CT 317. 1.51 # wlj - bond_coeff @bond:C|_CZ 400. 1.444 # wlj - bond_coeff @bond:C|_C| 549. 1.345 # wlj - bond_coeff @bond:C|_HA 340. 1.08 # wlj - bond_coeff @bond:C|_HC 340. 1.08 # wlj - bond_coeff @bond:C|_NC 457. 1.290 # imine - bond_coeff @bond:C~_Br 300. 1.98 # - bond_coeff @bond:C~_C2 317. 1.522 # GLY,ASP,GLU - bond_coeff @bond:C~_C3 317. 1.522 # END - bond_coeff @bond:C~_CA 400. 1.490 # wlj 8/97 - bond_coeff @bond:C~_CB 447. 1.419 # GUA - bond_coeff @bond:C~_CD 469. 1.40 # TYR - bond_coeff @bond:C~_CH 317. 1.522 # AA - bond_coeff @bond:C~_CJ 410. 1.444 # URA - bond_coeff @bond:C~_CM 410. 1.444 # THY - bond_coeff @bond:C~_CT 317. 1.522 # - bond_coeff @bond:C~_CV 400. 1.490 # wlj 6/14 - bond_coeff @bond:C~_CW 400. 1.490 # bhap, copy from C -CA rcr HIVRT - bond_coeff @bond:C~_CZ 400. 1.444 # wlj 9/06 - bond_coeff @bond:C~_Cl 300. 1.79 # wlj - bond_coeff @bond:C~_C~ 350. 1.510 # wlj oxalic acid, etc. - bond_coeff @bond:C~_F~ 420. 1.357 # wlj - bond_coeff @bond:C~_N= 457. 1.290 # imine - bond_coeff @bond:C~_NA 418. 1.388 # URAGUA - bond_coeff @bond:C~_NC 457. 1.358 # CYT - bond_coeff @bond:C~_NM 490. 1.335 # AA - bond_coeff @bond:C~_NT 317. 1.522 # nev, copy from C -CT rcr HIVRT - bond_coeff @bond:C~_NZ 400. 1.29 # wlj 07/11 diazo - bond_coeff @bond:C~_N~ 490. 1.335 # AA - bond_coeff @bond:C~_N§ 424. 1.383 # CYT,URA - bond_coeff @bond:C~_O2 656. 1.25 # GLU,ASP - bond_coeff @bond:C~_OH 450. 1.364 # TYR - bond_coeff @bond:C~_OS 214. 1.327 # J.Comp.Chem.1990,11,1181 SKF8 - bond_coeff @bond:C~_O~ 570. 1.229 # URAGUA,CYT,AA - bond_coeff @bond:C~_S= 400. 1.640 # wlj thioamide, etc. - bond_coeff @bond:C°_CM 700. 1.305 # wlj 9/06 allene - bond_coeff @bond:C°_O~ 700. 1.168 # wlj 9/06 ketene and CO2 - bond_coeff @bond:D3_D3 340. 0.30 # JZV - bond_coeff @bond:DM_Br 300. 0.30 # wlj - bond_coeff @bond:DM_CA 367. 0.30 # wlj - bond_coeff @bond:DM_CM 340. 0.30 # wlj - bond_coeff @bond:DM_CT 340. 0.30 # wlj - bond_coeff @bond:DM_CZ 340. 0.30 # wlj - bond_coeff @bond:DM_Cl 300. 0.30 # wlj - bond_coeff @bond:DM_D3 340. 0.30 # JZV - bond_coeff @bond:DM_DM 340. 0.30 # wlj - bond_coeff @bond:DM_F~ 300. 0.30 # wlj - bond_coeff @bond:DM_HA 340. 0.30 # wlj - bond_coeff @bond:DM_HC 340. 0.30 # wlj - bond_coeff @bond:DM_HO 340. 0.10 # wlj - bond_coeff @bond:DM_HS 340. 0.10 # wlj - bond_coeff @bond:DM_H~ 340. 0.10 # wlj - bond_coeff @bond:DM_I~ 300. 0.30 # wlj - bond_coeff @bond:DM_N3 340. 0.30 # wlj - bond_coeff @bond:DM_NB 367. 0.30 # wlj - bond_coeff @bond:DM_NC 367. 0.30 # wlj - bond_coeff @bond:DM_NT 340. 0.30 # wlj - bond_coeff @bond:DM_N~ 367. 0.30 # wlj - bond_coeff @bond:DM_OH 340. 0.30 # wlj - bond_coeff @bond:DM_ON 340. 0.10 # wlj - bond_coeff @bond:DM_OS 340. 0.30 # wlj - bond_coeff @bond:DM_OY 340. 0.30 # wlj - bond_coeff @bond:DM_O~ 553. 0.30 # wlj - bond_coeff @bond:DM_SZ 340. 0.50 # wlj - bond_coeff @bond:DM_S~ 340. 0.50 # wlj - bond_coeff @bond:H2_N2 434. 1.01 # ADE,GUA,CYT,GLN,ASN,ARG - bond_coeff @bond:H2_N~ 434. 1.01 # AA - bond_coeff @bond:H3_N2 434. 1.01 # ADE,GUA,CYT,GLN,ASN,ARG - bond_coeff @bond:H3_N3 434. 1.01 # LYS(OL) - bond_coeff @bond:HC_CO 340. 1.09 # =CT-HC - wd 3/95 - bond_coeff @bond:HC_CZ 420. 1.080 # do 01/99 - JPOC, 9, 191 (1996) - bond_coeff @bond:HC_C~ 340. 1.09 # wlj 7/96 - bond_coeff @bond:HC_HC 0. 1.75 # wlj for FEP - bond_coeff @bond:HO_OH 553. 0.945 # SUG(OL) wlj mod 0.96 -> 0.945 - bond_coeff @bond:HO_OS 553. 0.945 # SUG(OL) 6/6/94 - bond_coeff @bond:HS_SH 274. 1.336 # CYS(OL) - bond_coeff @bond:H~_N2 434. 1.01 # URA,GUA,HIS - bond_coeff @bond:H~_N3 434. 1.01 # - bond_coeff @bond:H~_NA 434. 1.01 # URA,GUA,HIS - bond_coeff @bond:H~_NT 434. 1.01 # - bond_coeff @bond:H~_N~ 434. 1.01 # AA - bond_coeff @bond:H~_N§ 434. 1.01 # - bond_coeff @bond:NA_NB 400. 1.349 # " - bond_coeff @bond:NB_NB 400. 1.280 # " could be N-N or N=N - bond_coeff @bond:NB_SA 250. 1.73 # wlj - bond_coeff @bond:NB_S~ 250. 1.73 # wlj - bond_coeff @bond:NC_H~ 434. 1.01 # jtr - neutral Arg; MLL - bond_coeff @bond:NC_NC 500. 1.320 # wlj pyridazine - bond_coeff @bond:NC_NZ 550. 1.24 # wlj azide - bond_coeff @bond:NC_ON 550. 1.210 # wlj nitroso - bond_coeff @bond:NE_C~ 418. 1.388 # MKD NE is synonym for NA in 5-membered rings such as hydantoin - bond_coeff @bond:NE_H~ 434. 1.01 # - bond_coeff @bond:NO_ON 550. 1.225 # wlj nitro - bond_coeff @bond:NS_CT 337. 1.475 # MKD synonym for CT-NA - bond_coeff @bond:NS_CW 427. 1.381 # MKD synonym for CW-NA - bond_coeff @bond:NT_NT 350. 1.430 # wlj revised 1/14 - bond_coeff @bond:NT_OH 320. 1.45 # wlj - bond_coeff @bond:NT_OS 320. 1.45 # wlj - bond_coeff @bond:NX_C! 385. 1.44 # MKD synonym for NA-C! - bond_coeff @bond:NX_CW 427. 1.38 # MKD synonym for NA-CW - bond_coeff @bond:NX_NB 400. 1.35 # MKD synonym for NA-NB - bond_coeff @bond:NY_H~ 434. 1.01 # jtr - neutral Arg; MLL - bond_coeff @bond:NZ_NZ 550. 1.13 # wlj azide & diazo - bond_coeff @bond:N~_OH 400. 1.38 # wlj - bond_coeff @bond:N~_ON 500. 1.270 # wlj pyridine N-oxide - bond_coeff @bond:N~_OS 320. 1.45 # wlj - bond_coeff @bond:N~_S~ 250. 1.73 # wlj - bond_coeff @bond:O2_P~ 525. 1.48 # SUG(OL) - bond_coeff @bond:OA_CR 462. 1.357 # " - bond_coeff @bond:OA_NB 462. 1.399 # " - bond_coeff @bond:OH_CO 320. 1.38 # =CO-OS - wd 3/96 - bond_coeff @bond:OH_P~ 230. 1.61 # SUG(OL) - bond_coeff @bond:OS_CR 462. 1.357 # " - bond_coeff @bond:OS_Cl 200. 1.69 # wlj - bond_coeff @bond:OS_NB 462. 1.399 # " - bond_coeff @bond:OS_OH 250. 1.47 # wlj - bond_coeff @bond:OS_OS 250. 1.47 # wlj - bond_coeff @bond:OS_P~ 230. 1.61 # SUG(OL) - bond_coeff @bond:O~_P~ 525. 1.48 # - bond_coeff @bond:SY_C3 222. 1.81 # - bond_coeff @bond:SY_C8 222. 1.76 # - bond_coeff @bond:SY_CA 340. 1.77 # - bond_coeff @bond:SY_CM 340. 1.79 # - bond_coeff @bond:SY_CT 340. 1.77 # - bond_coeff @bond:SY_F~ 450. 1.60 # - bond_coeff @bond:SY_NT 340. 1.77 # nev, copy from SY-CT rcr HIVRT - bond_coeff @bond:SY_N~ 434. 1.67 # - bond_coeff @bond:SY_OH 450. 1.67 # - bond_coeff @bond:SY_OS 450. 1.67 # - bond_coeff @bond:SY_OY 700. 1.44 # - bond_coeff @bond:SZ_CT 340. 1.79 # - bond_coeff @bond:SZ_OY 700. 1.53 # - bond_coeff @bond:Si_Br 151. 2.19 # wlj - bond_coeff @bond:Si_CA 280. 1.87 # wlj from MP2 - bond_coeff @bond:Si_CT 240. 1.87 # wlj fit to expt - bond_coeff @bond:Si_Cl 223. 2.02 # wlj - bond_coeff @bond:Si_F~ 461. 1.57 # wlj - bond_coeff @bond:Si_H~ 197. 1.485 # wlj fit to expt - bond_coeff @bond:Si_I~ 108. 2.44 # wlj - bond_coeff @bond:Si_NT 266. 1.74 # wlj - bond_coeff @bond:Si_OH 374. 1.66 # wlj - bond_coeff @bond:Si_OS 374. 1.66 # wlj - bond_coeff @bond:Si_P~ 108. 2.25 # wlj - bond_coeff @bond:Si_Si 125. 2.33 # wlj fit to expt - bond_coeff @bond:Si_S~ 144. 2.15 # wlj - bond_coeff @bond:S~_S~ 166. 2.038 # CYX(OL) SCHERAGA - bond_coeff @bond:U~_OU 500. 1.80 # J Phys Chem 97, 5685 (1993) - bond_coeff @bond:XB_Br 600. 1.60 # wlj for halogen bonding - bond_coeff @bond:XC_Cl 600. 1.60 # wlj - bond_coeff @bond:XI_I~ 600. 1.80 # wlj Sept 2011 - bond_coeff @bond:Zn_N~ 40. 2.05 # Merz, JACS 113, 8262 (1991) - bond_coeff @bond:Zn_OH 94. 1.80 # " - bond_coeff @bond:tipO_tipH 450.00 0.9572 # TIP3/4/5P/F O-H - bond_coeff @bond:spcO_spcH 450.00 1.000 # SPC-SPC/E O-H - bond_coeff @bond:opcO_opcH 450.00 0.8724 # OPC O-H - } # (end of bond_coeffs) - - write_once("Data Bonds By Type") { - @bond:C£_C2 @atom:*_bC**_a*_d*_i* @atom:*_bC2*_a*_d*_i* - @bond:C£_CB @atom:*_bC**_a*_d*_i* @atom:*_bCB*_a*_d*_i* - @bond:C£_CC @atom:*_bC**_a*_d*_i* @atom:*_bCC*_a*_d*_i* - @bond:C£_CG @atom:*_bC**_a*_d*_i* @atom:*_bCG*_a*_d*_i* - @bond:C£_CT @atom:*_bC**_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:C£_CW @atom:*_bC**_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:C£_HC @atom:*_bC**_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:B~_OS @atom:*_bB~*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:C!_C! @atom:*_bC!*_a*_d*_i* @atom:*_bC!*_a*_d*_i* - @bond:C!_C= @atom:*_bC!*_a*_d*_i* @atom:*_bC=*_a*_d*_i* - @bond:C!_CM @atom:*_bC!*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:C!_CR @atom:*_bC!*_a*_d*_i* @atom:*_bCR*_a*_d*_i* - @bond:C!_CS @atom:*_bC!*_a*_d*_i* @atom:*_bCS*_a*_d*_i* - @bond:C!_CU @atom:*_bC!*_a*_d*_i* @atom:*_bCU*_a*_d*_i* - @bond:C!_CV @atom:*_bC!*_a*_d*_i* @atom:*_bCV*_a*_d*_i* - @bond:C!_CW @atom:*_bC!*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:C!_C~ @atom:*_bC!*_a*_d*_i* @atom:*_bC~*_a*_d*_i* - @bond:C!_NA @atom:*_bC!*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:C!_NC @atom:*_bC!*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:C!_NE @atom:*_bC!*_a*_d*_i* @atom:*_bNE*_a*_d*_i* - @bond:C+_HC @atom:*_bC+*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:C2_C2 @atom:*_bC2*_a*_d*_i* @atom:*_bC2*_a*_d*_i* - @bond:C2_C3 @atom:*_bC2*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:C2_CA @atom:*_bC2*_a*_d*_i* @atom:*_bCA*_a*_d*_i* - @bond:C2_CC @atom:*_bC2*_a*_d*_i* @atom:*_bCC*_a*_d*_i* - @bond:C2_CD @atom:*_bC2*_a*_d*_i* @atom:*_bCD*_a*_d*_i* - @bond:C2_CH @atom:*_bC2*_a*_d*_i* @atom:*_bCH*_a*_d*_i* - @bond:C2_F~ @atom:*_bC2*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:C2_N2 @atom:*_bC2*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:C2_N3 @atom:*_bC2*_a*_d*_i* @atom:*_bN3*_a*_d*_i* - @bond:C2_NT @atom:*_bC2*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:C2_N~ @atom:*_bC2*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:C2_OH @atom:*_bC2*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:C2_OS @atom:*_bC2*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:C2_SH @atom:*_bC2*_a*_d*_i* @atom:*_bSH*_a*_d*_i* - @bond:C2_S~ @atom:*_bC2*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:C3_C3 @atom:*_bC3*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:C3_CH @atom:*_bC3*_a*_d*_i* @atom:*_bCH*_a*_d*_i* - @bond:C3_CM @atom:*_bC3*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:C3_N2 @atom:*_bC3*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:C3_N3 @atom:*_bC3*_a*_d*_i* @atom:*_bN3*_a*_d*_i* - @bond:C3_NT @atom:*_bC3*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:C3_N~ @atom:*_bC3*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:C3_N§ @atom:*_bC3*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:C3_OH @atom:*_bC3*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:C3_OS @atom:*_bC3*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:C3_SH @atom:*_bC3*_a*_d*_i* @atom:*_bSH*_a*_d*_i* - @bond:C3_S~ @atom:*_bC3*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:C7_C2 @atom:*_bC7*_a*_d*_i* @atom:*_bC2*_a*_d*_i* - @bond:C7_C3 @atom:*_bC7*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:C7_C7 @atom:*_bC7*_a*_d*_i* @atom:*_bC7*_a*_d*_i* - @bond:C7_CH @atom:*_bC7*_a*_d*_i* @atom:*_bCH*_a*_d*_i* - @bond:C7_CT @atom:*_bC7*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:C8_C2 @atom:*_bC8*_a*_d*_i* @atom:*_bC2*_a*_d*_i* - @bond:C8_C3 @atom:*_bC8*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:C8_C7 @atom:*_bC8*_a*_d*_i* @atom:*_bC7*_a*_d*_i* - @bond:C8_C8 @atom:*_bC8*_a*_d*_i* @atom:*_bC8*_a*_d*_i* - @bond:C8_CH @atom:*_bC8*_a*_d*_i* @atom:*_bCH*_a*_d*_i* - @bond:C8_CT @atom:*_bC8*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:C9_C7 @atom:*_bC9*_a*_d*_i* @atom:*_bC7*_a*_d*_i* - @bond:C9_C8 @atom:*_bC9*_a*_d*_i* @atom:*_bC8*_a*_d*_i* - @bond:C9_C9 @atom:*_bC9*_a*_d*_i* @atom:*_bC9*_a*_d*_i* - @bond:C=_C= @atom:*_bC=*_a*_d*_i* @atom:*_bC=*_a*_d*_i* - @bond:C=_CT @atom:*_bC=*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:C=_CZ @atom:*_bC=*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:C=_C~ @atom:*_bC=*_a*_d*_i* @atom:*_bC~*_a*_d*_i* - @bond:C=_HA @atom:*_bC=*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:C=_HC @atom:*_bC=*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:C=_N2 @atom:*_bC=*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:C=_N= @atom:*_bC=*_a*_d*_i* @atom:*_bN=*_a*_d*_i* - @bond:C=_NC @atom:*_bC=*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:C=_N~ @atom:*_bC=*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CA_Br @atom:*_bCA*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CA_C! @atom:*_bCA*_a*_d*_i* @atom:*_bC!*_a*_d*_i* - @bond:CA_C= @atom:*_bCA*_a*_d*_i* @atom:*_bC=*_a*_d*_i* - @bond:CA_CA @atom:*_bCA*_a*_d*_i* @atom:*_bCA*_a*_d*_i* - @bond:CA_CB @atom:*_bCA*_a*_d*_i* @atom:*_bCB*_a*_d*_i* - @bond:CA_CC @atom:*_bCA*_a*_d*_i* @atom:*_bCC*_a*_d*_i* - @bond:CA_CD @atom:*_bCA*_a*_d*_i* @atom:*_bCD*_a*_d*_i* - @bond:CA_CJ @atom:*_bCA*_a*_d*_i* @atom:*_bCJ*_a*_d*_i* - @bond:CA_CM @atom:*_bCA*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:CA_CN @atom:*_bCA*_a*_d*_i* @atom:*_bCN*_a*_d*_i* - @bond:CA_CT @atom:*_bCA*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CA_CW @atom:*_bCA*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:CA_CY @atom:*_bCA*_a*_d*_i* @atom:*_bCY*_a*_d*_i* - @bond:CA_CZ @atom:*_bCA*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:CA_Cl @atom:*_bCA*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CA_C| @atom:*_bCA*_a*_d*_i* @atom:*_bC|*_a*_d*_i* - @bond:CA_F~ @atom:*_bCA*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CA_HA @atom:*_bCA*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CA_I~ @atom:*_bCA*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CA_N2 @atom:*_bCA*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:CA_N3 @atom:*_bCA*_a*_d*_i* @atom:*_bN3*_a*_d*_i* - @bond:CA_NA @atom:*_bCA*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CA_NB @atom:*_bCA*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CA_NC @atom:*_bCA*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:CA_NO @atom:*_bCA*_a*_d*_i* @atom:*_bNO*_a*_d*_i* - @bond:CA_NT @atom:*_bCA*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:CA_NY @atom:*_bCA*_a*_d*_i* @atom:*_bNY*_a*_d*_i* - @bond:CA_NZ @atom:*_bCA*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* - @bond:CA_N~ @atom:*_bCA*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CA_OH @atom:*_bCA*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:CA_OS @atom:*_bCA*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CA_P~ @atom:*_bCA*_a*_d*_i* @atom:*_bP~*_a*_d*_i* - @bond:CA_SH @atom:*_bCA*_a*_d*_i* @atom:*_bSH*_a*_d*_i* - @bond:CA_S~ @atom:*_bCA*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:CB_C! @atom:*_bCB*_a*_d*_i* @atom:*_bC!*_a*_d*_i* - @bond:CB_CB @atom:*_bCB*_a*_d*_i* @atom:*_bCB*_a*_d*_i* - @bond:CB_CD @atom:*_bCB*_a*_d*_i* @atom:*_bCD*_a*_d*_i* - @bond:CB_CN @atom:*_bCB*_a*_d*_i* @atom:*_bCN*_a*_d*_i* - @bond:CB_CT @atom:*_bCB*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CB_CV @atom:*_bCB*_a*_d*_i* @atom:*_bCV*_a*_d*_i* - @bond:CB_NA @atom:*_bCB*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CB_NB @atom:*_bCB*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CB_NC @atom:*_bCB*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:CB_N§ @atom:*_bCB*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CB_OS @atom:*_bCB*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CC_CB @atom:*_bCC*_a*_d*_i* @atom:*_bCB*_a*_d*_i* - @bond:CC_CF @atom:*_bCC*_a*_d*_i* @atom:*_bCF*_a*_d*_i* - @bond:CC_CG @atom:*_bCC*_a*_d*_i* @atom:*_bCG*_a*_d*_i* - @bond:CC_CT @atom:*_bCC*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CC_CV @atom:*_bCC*_a*_d*_i* @atom:*_bCV*_a*_d*_i* - @bond:CC_CW @atom:*_bCC*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:CC_NA @atom:*_bCC*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CC_NB @atom:*_bCC*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CD_CC @atom:*_bCD*_a*_d*_i* @atom:*_bCC*_a*_d*_i* - @bond:CD_CD @atom:*_bCD*_a*_d*_i* @atom:*_bCD*_a*_d*_i* - @bond:CD_CN @atom:*_bCD*_a*_d*_i* @atom:*_bCN*_a*_d*_i* - @bond:CE_NB @atom:*_bCE*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CE_N§ @atom:*_bCE*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CF_CF @atom:*_bCF*_a*_d*_i* @atom:*_bCF*_a*_d*_i* - @bond:CF_F~ @atom:*_bCF*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CF_NB @atom:*_bCF*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CG_NA @atom:*_bCG*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CH_CH @atom:*_bCH*_a*_d*_i* @atom:*_bCH*_a*_d*_i* - @bond:CH_NT @atom:*_bCH*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:CH_N~ @atom:*_bCH*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CH_N§ @atom:*_bCH*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CH_OH @atom:*_bCH*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:CH_OS @atom:*_bCH*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CI_NC @atom:*_bCI*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:CJ_CJ @atom:*_bCJ*_a*_d*_i* @atom:*_bCJ*_a*_d*_i* - @bond:CJ_CM @atom:*_bCJ*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:CJ_N§ @atom:*_bCJ*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CK_H5 @atom:*_bCK*_a*_d*_i* @atom:*_bH5*_a*_d*_i* - @bond:CK_HA @atom:*_bCK*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CK_NA @atom:*_bCK*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CK_NB @atom:*_bCK*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CK_N§ @atom:*_bCK*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CM_Br @atom:*_bCM*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CM_C= @atom:*_bCM*_a*_d*_i* @atom:*_bC=*_a*_d*_i* - @bond:CM_CM @atom:*_bCM*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:CM_CT @atom:*_bCM*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CM_CY @atom:*_bCM*_a*_d*_i* @atom:*_bCY*_a*_d*_i* - @bond:CM_CZ @atom:*_bCM*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:CM_Cl @atom:*_bCM*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CM_F~ @atom:*_bCM*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CM_H4 @atom:*_bCM*_a*_d*_i* @atom:*_bH4*_a*_d*_i* - @bond:CM_HA @atom:*_bCM*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CM_HC @atom:*_bCM*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:CM_I~ @atom:*_bCM*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CM_NA @atom:*_bCM*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CM_NC @atom:*_bCM*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:CM_N~ @atom:*_bCM*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CM_N§ @atom:*_bCM*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CM_OH @atom:*_bCM*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:CM_OS @atom:*_bCM*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CM_S~ @atom:*_bCM*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:CN_NA @atom:*_bCN*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CO_C2 @atom:*_bCO*_a*_d*_i* @atom:*_bC2*_a*_d*_i* - @bond:CO_C3 @atom:*_bCO*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:CO_N§ @atom:*_bCO*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CO_OS @atom:*_bCO*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CP_C! @atom:*_bCP*_a*_d*_i* @atom:*_bC!*_a*_d*_i* - @bond:CP_CS @atom:*_bCP*_a*_d*_i* @atom:*_bCS*_a*_d*_i* - @bond:CP_CT @atom:*_bCP*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CP_HA @atom:*_bCP*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CP_NA @atom:*_bCP*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CP_NB @atom:*_bCP*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CP_NT @atom:*_bCP*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:CP_OH @atom:*_bCP*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:CP_OS @atom:*_bCP*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CP_SA__1 @atom:*_bCP*_a*_d*_i* @atom:*_bSA*_a*_d*_i* - @bond:CP_SA__2 @atom:*_bCP*_a*_d*_i* @atom:*_bSA*_a*_d*_i* - @bond:CP_SH @atom:*_bCP*_a*_d*_i* @atom:*_bSH*_a*_d*_i* - @bond:CP_S~ @atom:*_bCP*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:CQ_H5 @atom:*_bCQ*_a*_d*_i* @atom:*_bH5*_a*_d*_i* - @bond:CQ_HA @atom:*_bCQ*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CQ_N2 @atom:*_bCQ*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:CQ_NC @atom:*_bCQ*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:CQ_N~ @atom:*_bCQ*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CR_Br @atom:*_bCR*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CR_CS @atom:*_bCR*_a*_d*_i* @atom:*_bCS*_a*_d*_i* - @bond:CR_Cl @atom:*_bCR*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CR_F~ @atom:*_bCR*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CR_H5 @atom:*_bCR*_a*_d*_i* @atom:*_bH5*_a*_d*_i* - @bond:CR_HA @atom:*_bCR*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CR_I~ @atom:*_bCR*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CR_N2 @atom:*_bCR*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:CR_NA @atom:*_bCR*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CR_NB @atom:*_bCR*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CR_NC @atom:*_bCR*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:CR_NS @atom:*_bCR*_a*_d*_i* @atom:*_bNS*_a*_d*_i* - @bond:CR_NX @atom:*_bCR*_a*_d*_i* @atom:*_bNX*_a*_d*_i* - @bond:CR_SA @atom:*_bCR*_a*_d*_i* @atom:*_bSA*_a*_d*_i* - @bond:CR_S~ @atom:*_bCR*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:CS_Br @atom:*_bCS*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CS_CB @atom:*_bCS*_a*_d*_i* @atom:*_bCB*_a*_d*_i* - @bond:CS_CS @atom:*_bCS*_a*_d*_i* @atom:*_bCS*_a*_d*_i* - @bond:CS_CT @atom:*_bCS*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CS_CW @atom:*_bCS*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:CS_Cl @atom:*_bCS*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CS_F~ @atom:*_bCS*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CS_HA @atom:*_bCS*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CS_I~ @atom:*_bCS*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CS_NZ @atom:*_bCS*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* - @bond:CT_Br @atom:*_bCT*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CT_C+ @atom:*_bCT*_a*_d*_i* @atom:*_bC+*_a*_d*_i* - @bond:CT_C2 @atom:*_bCT*_a*_d*_i* @atom:*_bC2*_a*_d*_i* - @bond:CT_C3 @atom:*_bCT*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:CT_CO @atom:*_bCT*_a*_d*_i* @atom:*_bCO*_a*_d*_i* - @bond:CT_CT @atom:*_bCT*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CT_CU @atom:*_bCT*_a*_d*_i* @atom:*_bCU*_a*_d*_i* - @bond:CT_CZ @atom:*_bCT*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:CT_Cl @atom:*_bCT*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CT_F~ @atom:*_bCT*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CT_HC @atom:*_bCT*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:CT_I~ @atom:*_bCT*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CT_N2 @atom:*_bCT*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:CT_N3 @atom:*_bCT*_a*_d*_i* @atom:*_bN3*_a*_d*_i* - @bond:CT_NA @atom:*_bCT*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CT_NC @atom:*_bCT*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:CT_NE @atom:*_bCT*_a*_d*_i* @atom:*_bNE*_a*_d*_i* - @bond:CT_NM @atom:*_bCT*_a*_d*_i* @atom:*_bNM*_a*_d*_i* - @bond:CT_NO @atom:*_bCT*_a*_d*_i* @atom:*_bNO*_a*_d*_i* - @bond:CT_NT @atom:*_bCT*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:CT_NY @atom:*_bCT*_a*_d*_i* @atom:*_bNY*_a*_d*_i* - @bond:CT_NZ @atom:*_bCT*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* - @bond:CT_N^ @atom:*_bCT*_a*_d*_i* @atom:*_bN^*_a*_d*_i* - @bond:CT_N~ @atom:*_bCT*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CT_N§ @atom:*_bCT*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CT_OH @atom:*_bCT*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:CT_OS @atom:*_bCT*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CT_P+ @atom:*_bCT*_a*_d*_i* @atom:*_bP+*_a*_d*_i* - @bond:CT_P~ @atom:*_bCT*_a*_d*_i* @atom:*_bP~*_a*_d*_i* - @bond:CT_SH @atom:*_bCT*_a*_d*_i* @atom:*_bSH*_a*_d*_i* - @bond:CT_S~ @atom:*_bCT*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:CU_Br @atom:*_bCU*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CU_CA @atom:*_bCU*_a*_d*_i* @atom:*_bCA*_a*_d*_i* - @bond:CU_CS @atom:*_bCU*_a*_d*_i* @atom:*_bCS*_a*_d*_i* - @bond:CU_CW @atom:*_bCU*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:CU_CZ @atom:*_bCU*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:CU_Cl @atom:*_bCU*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CU_F~ @atom:*_bCU*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CU_HA @atom:*_bCU*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CU_I~ @atom:*_bCU*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CU_NB @atom:*_bCU*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CU_N~ @atom:*_bCU*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CV_Br @atom:*_bCV*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CV_CT @atom:*_bCV*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CV_CW @atom:*_bCV*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:CV_Cl @atom:*_bCV*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CV_F~ @atom:*_bCV*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CV_H4 @atom:*_bCV*_a*_d*_i* @atom:*_bH4*_a*_d*_i* - @bond:CV_HA @atom:*_bCV*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CV_I~ @atom:*_bCV*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CV_NB @atom:*_bCV*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CW_Br @atom:*_bCW*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CW_C=__1 @atom:*_bCW*_a*_d*_i* @atom:*_bC=*_a*_d*_i* - @bond:CW_C=__2 @atom:*_bCW*_a*_d*_i* @atom:*_bC=*_a*_d*_i* - @bond:CW_CM @atom:*_bCW*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:CW_CT @atom:*_bCW*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CW_CW @atom:*_bCW*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:CW_CY @atom:*_bCW*_a*_d*_i* @atom:*_bCY*_a*_d*_i* - @bond:CW_Cl @atom:*_bCW*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CW_F~ @atom:*_bCW*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CW_H4 @atom:*_bCW*_a*_d*_i* @atom:*_bH4*_a*_d*_i* - @bond:CW_HA @atom:*_bCW*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CW_I~ @atom:*_bCW*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CW_NA @atom:*_bCW*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CW_NB @atom:*_bCW*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CW_NT @atom:*_bCW*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:CW_N~ @atom:*_bCW*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CW_OA @atom:*_bCW*_a*_d*_i* @atom:*_bOA*_a*_d*_i* - @bond:CW_OS @atom:*_bCW*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CW_SA @atom:*_bCW*_a*_d*_i* @atom:*_bSA*_a*_d*_i* - @bond:CW_S~ @atom:*_bCW*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:CX_CT @atom:*_bCX*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CX_CX @atom:*_bCX*_a*_d*_i* @atom:*_bCX*_a*_d*_i* - @bond:CX_HA @atom:*_bCX*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CX_NA @atom:*_bCX*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CY_CP @atom:*_bCY*_a*_d*_i* @atom:*_bCP*_a*_d*_i* - @bond:CY_CT @atom:*_bCY*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CY_CY @atom:*_bCY*_a*_d*_i* @atom:*_bCY*_a*_d*_i* - @bond:CY_CZ @atom:*_bCY*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:CY_HC @atom:*_bCY*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:CY_NT @atom:*_bCY*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:CY_N^ @atom:*_bCY*_a*_d*_i* @atom:*_bN^*_a*_d*_i* - @bond:CY_N~ @atom:*_bCY*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CY_O^ @atom:*_bCY*_a*_d*_i* @atom:*_bO^*_a*_d*_i* - @bond:CY_S~ @atom:*_bCY*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:CZ_Br @atom:*_bCZ*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CZ_CZ @atom:*_bCZ*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:CZ_Cl @atom:*_bCZ*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CZ_F~ @atom:*_bCZ*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CZ_NZ @atom:*_bCZ*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* - @bond:CZ_S~ @atom:*_bCZ*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:C^_CY @atom:*_bC^*_a*_d*_i* @atom:*_bCY*_a*_d*_i* - @bond:C^_N^ @atom:*_bC^*_a*_d*_i* @atom:*_bN^*_a*_d*_i* - @bond:C^_O~ @atom:*_bC^*_a*_d*_i* @atom:*_bO~*_a*_d*_i* - @bond:C|_C! @atom:*_bC|*_a*_d*_i* @atom:*_bC!*_a*_d*_i* - @bond:C|_C= @atom:*_bC|*_a*_d*_i* @atom:*_bC=*_a*_d*_i* - @bond:C|_CT @atom:*_bC|*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:C|_CZ @atom:*_bC|*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:C|_C| @atom:*_bC|*_a*_d*_i* @atom:*_bC|*_a*_d*_i* - @bond:C|_HA @atom:*_bC|*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:C|_HC @atom:*_bC|*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:C|_NC @atom:*_bC|*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:C~_Br @atom:*_bC~*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:C~_C2 @atom:*_bC~*_a*_d*_i* @atom:*_bC2*_a*_d*_i* - @bond:C~_C3 @atom:*_bC~*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:C~_CA @atom:*_bC~*_a*_d*_i* @atom:*_bCA*_a*_d*_i* - @bond:C~_CB @atom:*_bC~*_a*_d*_i* @atom:*_bCB*_a*_d*_i* - @bond:C~_CD @atom:*_bC~*_a*_d*_i* @atom:*_bCD*_a*_d*_i* - @bond:C~_CH @atom:*_bC~*_a*_d*_i* @atom:*_bCH*_a*_d*_i* - @bond:C~_CJ @atom:*_bC~*_a*_d*_i* @atom:*_bCJ*_a*_d*_i* - @bond:C~_CM @atom:*_bC~*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:C~_CT @atom:*_bC~*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:C~_CV @atom:*_bC~*_a*_d*_i* @atom:*_bCV*_a*_d*_i* - @bond:C~_CW @atom:*_bC~*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:C~_CZ @atom:*_bC~*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:C~_Cl @atom:*_bC~*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:C~_C~ @atom:*_bC~*_a*_d*_i* @atom:*_bC~*_a*_d*_i* - @bond:C~_F~ @atom:*_bC~*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:C~_N= @atom:*_bC~*_a*_d*_i* @atom:*_bN=*_a*_d*_i* - @bond:C~_NA @atom:*_bC~*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:C~_NC @atom:*_bC~*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:C~_NM @atom:*_bC~*_a*_d*_i* @atom:*_bNM*_a*_d*_i* - @bond:C~_NT @atom:*_bC~*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:C~_NZ @atom:*_bC~*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* - @bond:C~_N~ @atom:*_bC~*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:C~_N§ @atom:*_bC~*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:C~_O2 @atom:*_bC~*_a*_d*_i* @atom:*_bO2*_a*_d*_i* - @bond:C~_OH @atom:*_bC~*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:C~_OS @atom:*_bC~*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:C~_O~ @atom:*_bC~*_a*_d*_i* @atom:*_bO~*_a*_d*_i* - @bond:C~_S= @atom:*_bC~*_a*_d*_i* @atom:*_bS=*_a*_d*_i* - @bond:C°_CM @atom:*_bC°*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:C°_O~ @atom:*_bC°*_a*_d*_i* @atom:*_bO~*_a*_d*_i* - @bond:D3_D3 @atom:*_bD3*_a*_d*_i* @atom:*_bD3*_a*_d*_i* - @bond:DM_Br @atom:*_bDM*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:DM_CA @atom:*_bDM*_a*_d*_i* @atom:*_bCA*_a*_d*_i* - @bond:DM_CM @atom:*_bDM*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:DM_CT @atom:*_bDM*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:DM_CZ @atom:*_bDM*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:DM_Cl @atom:*_bDM*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:DM_D3 @atom:*_bDM*_a*_d*_i* @atom:*_bD3*_a*_d*_i* - @bond:DM_DM @atom:*_bDM*_a*_d*_i* @atom:*_bDM*_a*_d*_i* - @bond:DM_F~ @atom:*_bDM*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:DM_HA @atom:*_bDM*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:DM_HC @atom:*_bDM*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:DM_HO @atom:*_bDM*_a*_d*_i* @atom:*_bHO*_a*_d*_i* - @bond:DM_HS @atom:*_bDM*_a*_d*_i* @atom:*_bHS*_a*_d*_i* - @bond:DM_H~ @atom:*_bDM*_a*_d*_i* @atom:*_bH~*_a*_d*_i* - @bond:DM_I~ @atom:*_bDM*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:DM_N3 @atom:*_bDM*_a*_d*_i* @atom:*_bN3*_a*_d*_i* - @bond:DM_NB @atom:*_bDM*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:DM_NC @atom:*_bDM*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:DM_NT @atom:*_bDM*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:DM_N~ @atom:*_bDM*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:DM_OH @atom:*_bDM*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:DM_ON @atom:*_bDM*_a*_d*_i* @atom:*_bON*_a*_d*_i* - @bond:DM_OS @atom:*_bDM*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:DM_OY @atom:*_bDM*_a*_d*_i* @atom:*_bOY*_a*_d*_i* - @bond:DM_O~ @atom:*_bDM*_a*_d*_i* @atom:*_bO~*_a*_d*_i* - @bond:DM_SZ @atom:*_bDM*_a*_d*_i* @atom:*_bSZ*_a*_d*_i* - @bond:DM_S~ @atom:*_bDM*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:H2_N2 @atom:*_bH2*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:H2_N~ @atom:*_bH2*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:H3_N2 @atom:*_bH3*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:H3_N3 @atom:*_bH3*_a*_d*_i* @atom:*_bN3*_a*_d*_i* - @bond:HC_CO @atom:*_bHC*_a*_d*_i* @atom:*_bCO*_a*_d*_i* - @bond:HC_CZ @atom:*_bHC*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:HC_C~ @atom:*_bHC*_a*_d*_i* @atom:*_bC~*_a*_d*_i* - @bond:HC_HC @atom:*_bHC*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:HO_OH @atom:*_bHO*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:HO_OS @atom:*_bHO*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:HS_SH @atom:*_bHS*_a*_d*_i* @atom:*_bSH*_a*_d*_i* - @bond:H~_N2 @atom:*_bH~*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:H~_N3 @atom:*_bH~*_a*_d*_i* @atom:*_bN3*_a*_d*_i* - @bond:H~_NA @atom:*_bH~*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:H~_NT @atom:*_bH~*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:H~_N~ @atom:*_bH~*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:H~_N§ @atom:*_bH~*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:NA_NB @atom:*_bNA*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:NB_NB @atom:*_bNB*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:NB_SA @atom:*_bNB*_a*_d*_i* @atom:*_bSA*_a*_d*_i* - @bond:NB_S~ @atom:*_bNB*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:NC_H~ @atom:*_bNC*_a*_d*_i* @atom:*_bH~*_a*_d*_i* - @bond:NC_NC @atom:*_bNC*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:NC_NZ @atom:*_bNC*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* - @bond:NC_ON @atom:*_bNC*_a*_d*_i* @atom:*_bON*_a*_d*_i* - @bond:NE_C~ @atom:*_bNE*_a*_d*_i* @atom:*_bC~*_a*_d*_i* - @bond:NE_H~ @atom:*_bNE*_a*_d*_i* @atom:*_bH~*_a*_d*_i* - @bond:NO_ON @atom:*_bNO*_a*_d*_i* @atom:*_bON*_a*_d*_i* - @bond:NS_CT @atom:*_bNS*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:NS_CW @atom:*_bNS*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:NT_NT @atom:*_bNT*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:NT_OH @atom:*_bNT*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:NT_OS @atom:*_bNT*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:NX_C! @atom:*_bNX*_a*_d*_i* @atom:*_bC!*_a*_d*_i* - @bond:NX_CW @atom:*_bNX*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:NX_NB @atom:*_bNX*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:NY_H~ @atom:*_bNY*_a*_d*_i* @atom:*_bH~*_a*_d*_i* - @bond:NZ_NZ @atom:*_bNZ*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* - @bond:N~_OH @atom:*_bN~*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:N~_ON @atom:*_bN~*_a*_d*_i* @atom:*_bON*_a*_d*_i* - @bond:N~_OS @atom:*_bN~*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:N~_S~ @atom:*_bN~*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:O2_P~ @atom:*_bO2*_a*_d*_i* @atom:*_bP~*_a*_d*_i* - @bond:OA_CR @atom:*_bOA*_a*_d*_i* @atom:*_bCR*_a*_d*_i* - @bond:OA_NB @atom:*_bOA*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:OH_CO @atom:*_bOH*_a*_d*_i* @atom:*_bCO*_a*_d*_i* - @bond:OH_P~ @atom:*_bOH*_a*_d*_i* @atom:*_bP~*_a*_d*_i* - @bond:OS_CR @atom:*_bOS*_a*_d*_i* @atom:*_bCR*_a*_d*_i* - @bond:OS_Cl @atom:*_bOS*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:OS_NB @atom:*_bOS*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:OS_OH @atom:*_bOS*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:OS_OS @atom:*_bOS*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:OS_P~ @atom:*_bOS*_a*_d*_i* @atom:*_bP~*_a*_d*_i* - @bond:O~_P~ @atom:*_bO~*_a*_d*_i* @atom:*_bP~*_a*_d*_i* - @bond:SY_C3 @atom:*_bSY*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:SY_C8 @atom:*_bSY*_a*_d*_i* @atom:*_bC8*_a*_d*_i* - @bond:SY_CA @atom:*_bSY*_a*_d*_i* @atom:*_bCA*_a*_d*_i* - @bond:SY_CM @atom:*_bSY*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:SY_CT @atom:*_bSY*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:SY_F~ @atom:*_bSY*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:SY_NT @atom:*_bSY*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:SY_N~ @atom:*_bSY*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:SY_OH @atom:*_bSY*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:SY_OS @atom:*_bSY*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:SY_OY @atom:*_bSY*_a*_d*_i* @atom:*_bOY*_a*_d*_i* - @bond:SZ_CT @atom:*_bSZ*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:SZ_OY @atom:*_bSZ*_a*_d*_i* @atom:*_bOY*_a*_d*_i* - @bond:Si_Br @atom:*_bSi*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:Si_CA @atom:*_bSi*_a*_d*_i* @atom:*_bCA*_a*_d*_i* - @bond:Si_CT @atom:*_bSi*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:Si_Cl @atom:*_bSi*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:Si_F~ @atom:*_bSi*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:Si_H~ @atom:*_bSi*_a*_d*_i* @atom:*_bH~*_a*_d*_i* - @bond:Si_I~ @atom:*_bSi*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:Si_NT @atom:*_bSi*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:Si_OH @atom:*_bSi*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:Si_OS @atom:*_bSi*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:Si_P~ @atom:*_bSi*_a*_d*_i* @atom:*_bP~*_a*_d*_i* - @bond:Si_Si @atom:*_bSi*_a*_d*_i* @atom:*_bSi*_a*_d*_i* - @bond:Si_S~ @atom:*_bSi*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:S~_S~ @atom:*_bS~*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:U~_OU @atom:*_bU~*_a*_d*_i* @atom:*_bOU*_a*_d*_i* - @bond:XB_Br @atom:*_bXB*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:XC_Cl @atom:*_bXC*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:XI_I~ @atom:*_bXI*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:Zn_N~ @atom:*_bZn*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:Zn_OH @atom:*_bZn*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:tipO_tipH @atom:*_btipO*_a*_d*_i* @atom:*_btipH*_a*_d*_i* - @bond:spcO_spcH @atom:*_bspcO*_a*_d*_i* @atom:*_bspcH*_a*_d*_i* - @bond:opcO_opcH @atom:*_bopcO*_a*_d*_i* @atom:*_bopcH*_a*_d*_i* - } # (end of bonds by type) - - - # ------- Angle Interactions: ------- - # https://docs.lammps.org/angle_harmonic.html - # Syntax: - # angle_coeff AngleTypeName parameters... - - - write_once("In Settings") { - angle_coeff @angle:C£_C2_CH 63.0 115.6 # TRP(OL) - angle_coeff @angle:C£_CB_CA 85. 134.9 # TRP(OL) - angle_coeff @angle:C£_CB_CC 85. 108.8 # TRP(OL) - angle_coeff @angle:C£_CB_CD 85. 134.9 # TRP(OL) - angle_coeff @angle:C£_CB_CN 85. 108.8 # TRP(OL) - angle_coeff @angle:C£_CC_NA 70. 108.7 # TRP(OL) - angle_coeff @angle:C£_CG_NA 70. 108.7 # TRP(OL) - angle_coeff @angle:C£_CT_CT 63.0 115.6 # TRP(OL) - angle_coeff @angle:C£_CT_HC 35. 109.5 # - angle_coeff @angle:C2_C£_CB 70. 128.6 # TRP(OL) - angle_coeff @angle:C2_C£_CC 70. 125. # TRP(OL) - angle_coeff @angle:C2_C£_CG 70. 125. # TRP(OL) - angle_coeff @angle:C2_C£_CW 70. 125. # TRP(OL) - angle_coeff @angle:CB_C£_CG 85. 106.4 # TRP(OL) - angle_coeff @angle:CB_C£_CT 70. 128.6 # TRP(OL) - angle_coeff @angle:CB_C£_CW 85. 106.4 # TRP(OL) - angle_coeff @angle:CT_C£_CW 70. 125. # TRP(OL) - angle_coeff @angle:HC_C£_CB 35. 126.8 # - angle_coeff @angle:HC_C£_CW 35. 126.8 # - angle_coeff @angle:Br_CM_HC 60. 114.0 # wlj - angle_coeff @angle:Br_CT_Br 78. 111.7 # wlj - angle_coeff @angle:Br_Si_CT 35. 110.5 # wlj - angle_coeff @angle:B~_OS_CT 92.6 108.6 # wlj - temp borate B3LYP - angle_coeff @angle:C!_C!_NA 63. 116.6 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C!_C!_NC 70. 120.0 # wlj 11/28/17 - angle_coeff @angle:C!_C=_C= 70. 118.1 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C!_C=_HA 35. 120.0 # wlj - angle_coeff @angle:C!_CA_C! 63. 120. # wlj - angle_coeff @angle:C!_CA_HA 35. 120. # wlj - angle_coeff @angle:C!_CA_NC 70. 124.0 # wlj " " " " - angle_coeff @angle:C!_CA_OH 70. 120. # MKD synonym for CA-CA-OH - angle_coeff @angle:C!_CB_CB 85. 117.3 # ADE - angle_coeff @angle:C!_CR_NA 70. 123.1 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C!_CR_NB 70. 125.2 # MKD MP2(full)/6-311G(d,p) changed from 130.0 - angle_coeff @angle:C!_CR_OS 70. 122.0 # wlj 12/06 - angle_coeff @angle:C!_CV_NB 35. 121.7 # wlj 6/13 - angle_coeff @angle:C!_CW_NA 70. 121.6 # wlj - angle_coeff @angle:C!_CW_NS 70. 121.6 # MKD synonym for C!-CW-NA - angle_coeff @angle:C!_CW_OS 70. 117.3 # MKD MP2(full)/6-311G(d,p) changed from 121.6 - angle_coeff @angle:C!_NA_CW 63. 125.2 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C!_NA_H~ 35. 118.0 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C!_NA_NB 63. 119.9 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C!_NC_DM 5.0 120.0 # wlj 8/07 - angle_coeff @angle:C!_NC_NC 70. 117.0 # MKD synonym for CA-NC-NC - angle_coeff @angle:C!_NE_C~ 63. 124.0 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:C!_NX_NB 63. 119.9 # MKD synonym for C!-NA-NB - angle_coeff @angle:C!_N~_S~ 70. 117. # wlj - angle_coeff @angle:C2_C2_C2 63.0 112.4 # PRO,LYS - angle_coeff @angle:C2_C2_C3 63.0 112.4 # alkanes - angle_coeff @angle:C2_C2_CA 63.0 112.4 # from C2-C2-C3 alkanes for SKF8 - angle_coeff @angle:C2_C2_CH 63.0 112.4 # MET - angle_coeff @angle:C2_C2_CO 63.0 112.4 # " - angle_coeff @angle:C2_C2_F~ 50. 109.5 # - angle_coeff @angle:C2_C2_N2 80.0 111.2 # ARG JCP 76, 1439 - angle_coeff @angle:C2_C2_N3 80.0 111.2 # LYS(OL) JCP 76, 1439 - angle_coeff @angle:C2_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:C2_C2_N~ 80.0 111.2 # PRO JCP 76, 1439 - angle_coeff @angle:C2_C2_OH 80.0 109.5 # alcohols - angle_coeff @angle:C2_C2_OS 80.0 109.5 # THF fit - angle_coeff @angle:C2_C2_S~ 50. 114.7 # MET SCHERAGA JPC 79,1428 - angle_coeff @angle:C2_C7_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C2_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C2_C8_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C2_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C2_C8_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C2_CA_CA 70. 120. # PHE(OL) - angle_coeff @angle:C2_CA_CB 70. 128.6 # TRP(OL) - angle_coeff @angle:C2_CA_CD 70. 120. # PHE(OL) - angle_coeff @angle:C2_CC_CF 70. 131.9 # HIS(OL) - angle_coeff @angle:C2_CC_CG 70. 129.05 # HIS(OL) - angle_coeff @angle:C2_CC_CV 70. 131.9 # HIS(OL) - angle_coeff @angle:C2_CC_CW 70. 129.05 # HIS(OL) - angle_coeff @angle:C2_CC_NA 70. 122.2 # HIS(OL) - angle_coeff @angle:C2_CC_NB 70. 121.05 # HIS(OL) - angle_coeff @angle:C2_CD_CD 70. 120. # PHE(OL) - angle_coeff @angle:C2_CH_C2 63.0 112.4 # alkanes - angle_coeff @angle:C2_CH_C3 63.0 112.4 # alkanes - angle_coeff @angle:C2_CH_CA 63.0 112.4 # from C2-CH-C3 alkanes for SKF8 - angle_coeff @angle:C2_CH_CH 63.0 111.5 # SUG,ILE - angle_coeff @angle:C2_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:C2_CH_N~ 80.0 109.7 # ALA JACS 94, 2657 - angle_coeff @angle:C2_CH_N§ 80.0 109.5 # SUG - angle_coeff @angle:C2_CH_OH 80.0 109.5 # alcohols - angle_coeff @angle:C2_CH_OS 80.0 109.5 # SUG - angle_coeff @angle:C2_CO_OS 80.0 109.5 # " - angle_coeff @angle:C2_CS_CC 70. 125. # - angle_coeff @angle:C2_CS_CG 70. 125. # - angle_coeff @angle:C2_CS_CW 70. 125. # - angle_coeff @angle:C2_CT_C2 40. 109.5 # - angle_coeff @angle:C2_CT_C3 40. 109.5 # - angle_coeff @angle:C2_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:C2_C~_N~ 70. 116.6 # GLY GELIN - angle_coeff @angle:C2_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 - angle_coeff @angle:C2_C~_O~ 80. 120.4 # ASN(OL) GELIN - angle_coeff @angle:C2_N2_CA 50. 123.2 # ARG(OL) - angle_coeff @angle:C2_N2_H2 35. 118.4 # ARG(OL) - angle_coeff @angle:C2_N2_H3 35. 118.4 # ARG(OL) - angle_coeff @angle:C2_N3_H3 35. 109.5 # LYS - angle_coeff @angle:C2_NT_C2 51.8 107.2 # " - angle_coeff @angle:C2_NT_C3 51.8 107.2 # " - angle_coeff @angle:C2_NT_H~ 43.2 108.1 # wlj MM3 based - angle_coeff @angle:C2_N~_C3 50. 121.9 # - angle_coeff @angle:C2_N~_CH 50. 118. # PRO(OL) DETAR JACS 99,1232 - angle_coeff @angle:C2_N~_H~ 38. 118.4 # AA(OL) - angle_coeff @angle:C2_OH_HO 55.0 108.5 # SUG,SER(OL,mod) - angle_coeff @angle:C2_OS_C2 100.0 111.8 # DME based - angle_coeff @angle:C2_OS_C3 100.0 111.8 # DME based - angle_coeff @angle:C2_OS_CO 100.0 113.0 # " - angle_coeff @angle:C2_OS_HO 55.0 108.5 # SUG - angle_coeff @angle:C2_OS_P~ 100.0 120.5 # SUG(OL) - angle_coeff @angle:C2_SH_HS 44. 96.0 # CYS(OL) - angle_coeff @angle:C2_SH_LP 150. 96.7 # - angle_coeff @angle:C2_S~_C3 62. 98.9 # MET(OL) - angle_coeff @angle:C2_S~_LP 150. 96.7 # - angle_coeff @angle:C2_S~_S~ 68. 103.7 # CYX(OL) SCHERAGA JPC 79,1428 - angle_coeff @angle:C3_C2_C3 63.0 112.4 # alkanes - angle_coeff @angle:C3_C2_CH 63.0 112.4 # ILE - angle_coeff @angle:C3_C2_CO 63.0 112.4 # " - angle_coeff @angle:C3_C2_CT 63.0 112.4 # from C3-C2-CH ILE, alkanes for SKF8 - angle_coeff @angle:C3_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:C3_C2_OH 80.0 109.5 # alcohols - angle_coeff @angle:C3_C2_OS 80.0 109.5 # MEE - angle_coeff @angle:C3_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C3_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C3_CH_C3 63.0 111.5 # VAL - angle_coeff @angle:C3_CH_CH 63.0 111.5 # ILE - angle_coeff @angle:C3_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:C3_CH_N~ 80. 109.5 # ** - angle_coeff @angle:C3_CH_OH 80.0 109.5 # THR - angle_coeff @angle:C3_CH_OS 80.0 109.5 # wlj - guess - angle_coeff @angle:C3_CM_CJ 85. 119.7 # THY - angle_coeff @angle:C3_CO_C3 40.0 109.5 # " - angle_coeff @angle:C3_CO_OS 80.0 109.5 # " - angle_coeff @angle:C3_CT_C3 40. 109.5 # - angle_coeff @angle:C3_CT_C~ 63. 109.5 # from CA-CT-CT - angle_coeff @angle:C3_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:C3_C~_N~ 70. 116.6 # ACET(OL) BENEDETTI - angle_coeff @angle:C3_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 - angle_coeff @angle:C3_C~_O~ 80. 120.4 # ACET(OL) - angle_coeff @angle:C3_N2_CA 50. 123.2 # ARG(OL) - angle_coeff @angle:C3_N2_H2 35. 118.4 # ARG(OL) - angle_coeff @angle:C3_N3_H3 35. 109.5 # - angle_coeff @angle:C3_NT_C3 51.8 107.2 # " - angle_coeff @angle:C3_NT_H~ 43.2 108.1 # wlj MM3 based - angle_coeff @angle:C3_N~_H~ 38. 118.4 # - angle_coeff @angle:C3_N§_CB 70. 125.8 # 9 methylated guan,aden - angle_coeff @angle:C3_N§_CE 70. 128.8 # Methylated purines - angle_coeff @angle:C3_N§_CK 70. 128.8 # - angle_coeff @angle:C3_OH_HO 55.0 108.5 # SUG,SER(OL,mod) - angle_coeff @angle:C3_OS_CO 100.0 113.0 # " - angle_coeff @angle:C3_OS_P~ 100.0 120.5 # DMPhos based - angle_coeff @angle:C3_SH_HS 44. 96.0 # CYS(OL) - angle_coeff @angle:C3_SH_LP 150. 96.7 # - angle_coeff @angle:C3_S~_LP 150. 96.7 # - angle_coeff @angle:C3_S~_S~ 68. 103.7 # CYX(OL) SCHERAGA JPC 79,1428 - angle_coeff @angle:C7_C7_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C7_C7_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C7_C7_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C7_C7_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C7_C7_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C7_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C7_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C7_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C7_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C7_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C7_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C8_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C8_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C8_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C8_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C8_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C8_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_SY_C3 62. 98.9 # - angle_coeff @angle:C9_C7_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C7_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C7_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C7_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C7_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C7_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C8_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C8_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C8_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C8_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C8_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C8_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C8_SY 70. 118. # - angle_coeff @angle:C=_C!_C! 63. 123.9 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C=_C!_CR 63. 126.0 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C=_C!_CS 63. 124.2 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C=_C!_CW 63. 124.7 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C=_C!_NA 70. 119.6 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C=_C!_NX 63. 123.8 # MKD MP2(full)/6-311G(d,p) - new - external NA connected to pyridone - angle_coeff @angle:C=_C=_CT 70. 124.0 # wlj - angle_coeff @angle:C=_C=_HA 35. 120.0 # wlj - angle_coeff @angle:C=_C=_HC 35. 120.0 # wlj - angle_coeff @angle:C=_CA_NC 70. 121.5 # - angle_coeff @angle:C=_CM_CM 85. 117.0 # - angle_coeff @angle:C=_CM_C~ 85. 121.7 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C=_CM_HA 35. 120.0 # wlj - angle_coeff @angle:C=_CM_HC 35. 120.0 # wlj - angle_coeff @angle:C=_CM_OH 70. 123. # wlj - angle_coeff @angle:C=_CM_OS 70. 123. # wlj - angle_coeff @angle:C=_CT_HC 35. 109.5 # wlj - angle_coeff @angle:C=_CZ_CZ 160. 180. # wlj - angle_coeff @angle:C=_CZ_NZ 150. 180. # wlj - angle_coeff @angle:C=_C|_CT 70. 124.0 # wlj - angle_coeff @angle:C=_C|_HC 35. 120.0 # wlj - angle_coeff @angle:C=_C~_CT 70. 116. # wlj - angle_coeff @angle:C=_C~_HC 80. 116. # wlj - angle_coeff @angle:C=_C~_O~ 80. 124. # wlj - angle_coeff @angle:C=_N~_H~ 35. 119.8 # wlj - angle_coeff @angle:CA_Br_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CA_Br_XB 200. 180.0 # wlj 9/11 halogen bonding - angle_coeff @angle:CA_C!_C! 63. 120. # wlj - angle_coeff @angle:CA_C!_CA 63. 120. # wlj - angle_coeff @angle:CA_C!_CB 63. 120. # wlj - angle_coeff @angle:CA_C!_CR 63. 120. # wlj - angle_coeff @angle:CA_C!_CS 63. 120. # wlj - angle_coeff @angle:CA_C!_CU 63. 120. # wlj - angle_coeff @angle:CA_C!_CV 63. 120. # wlj - angle_coeff @angle:CA_C!_CW 63. 120. # wlj - angle_coeff @angle:CA_C!_NC 70. 124.0 # wlj " " " " - angle_coeff @angle:CA_C!_NE 63. 120.0 # MKD - angle_coeff @angle:CA_C2_CH 63. 114. # PHE(OL) SCH JPC 79,2379 - angle_coeff @angle:CA_C=_CM 85. 117.0 # - angle_coeff @angle:CA_C=_HC 35. 123.3 # - angle_coeff @angle:CA_CA_Br 75. 120.0 # wlj - angle_coeff @angle:CA_CA_C! 63. 120. # wlj - angle_coeff @angle:CA_CA_C= 70. 124. # wlj - angle_coeff @angle:CA_CA_CA 63. 120. # PHE(OL) - angle_coeff @angle:CA_CA_CB 63. 120. # wlj - angle_coeff @angle:CA_CA_CC 85. 120. # Added DSM (from CA-CA-CA) - angle_coeff @angle:CA_CA_CM 70. 124. # wlj/mp - angle_coeff @angle:CA_CA_CN 85. 120. # TRP(OL) - angle_coeff @angle:CA_CA_CT 70. 120. # PHE(OL) - angle_coeff @angle:CA_CA_CW 70. 107.4 # wlj 1/97 based on pyrrole - angle_coeff @angle:CA_CA_CY 70. 120.7 # " - angle_coeff @angle:CA_CA_CZ 70. 120. # wlj - angle_coeff @angle:CA_CA_Cl 75. 120.0 # wlj - angle_coeff @angle:CA_CA_C| 70. 124. # wlj/mp - angle_coeff @angle:CA_CA_DM 10.0 90. # dummy - angle_coeff @angle:CA_CA_F~ 80. 120.0 # wlj - angle_coeff @angle:CA_CA_HA 35. 120. # - angle_coeff @angle:CA_CA_I~ 75. 120.0 # wlj - angle_coeff @angle:CA_CA_N2 70. 120.1 # wlj - angle_coeff @angle:CA_CA_N3 70. 120. # wlj anilinium - angle_coeff @angle:CA_CA_NA 70. 108.7 # TRP(OL) - angle_coeff @angle:CA_CA_NB 70. 108.7 # Added DSM (from CA-CA-NA) - angle_coeff @angle:CA_CA_NC 70. 124.0 # wlj " " " " - angle_coeff @angle:CA_CA_NO 85. 120.0 # wlj nitro - angle_coeff @angle:CA_CA_NT 70. 120. # wlj/rr anilines - angle_coeff @angle:CA_CA_NZ 80. 120. # wlj 10/04 " - angle_coeff @angle:CA_CA_N~ 70. 120.0 # Added DSM (from CA-CA-NA) - angle_coeff @angle:CA_CA_OH 70. 120. # - angle_coeff @angle:CA_CA_OS 70. 120. # wlj - angle_coeff @angle:CA_CA_SH 70. 120. # wlj - angle_coeff @angle:CA_CA_Si 45. 121.0 # wlj - angle_coeff @angle:CA_CB_CA 85. 134.9 # TRP(OL) - angle_coeff @angle:CA_CB_CB 85. 117.3 # ADE - angle_coeff @angle:CA_CB_CC 85. 108.8 # TRP(OL) - angle_coeff @angle:CA_CB_CN 85. 116.2 # TRP - angle_coeff @angle:CA_CB_CT 70. 120. # Added DSM (from CA-CA-CT) - angle_coeff @angle:CA_CB_NB 70. 132.4 # ADE - angle_coeff @angle:CA_CB_NC 70. 118.4 # wlj 7/14 - angle_coeff @angle:CA_CC_NA 70. 132.8 # TRP(OL) - angle_coeff @angle:CA_CD_CD 85. 120. # PHE - angle_coeff @angle:CA_CF_F~ 50. 109.5 # wlj - angle_coeff @angle:CA_CH_OS 80.0 109.5 # SUG from AMBER/BOSS for SKF8 - angle_coeff @angle:CA_CJ_CJ 85. 117.0 # CYT - angle_coeff @angle:CA_CM_CM 85. 117.0 # - angle_coeff @angle:CA_CM_CT 85. 119.7 # wlj/mp - angle_coeff @angle:CA_CM_HC 35. 123.3 # - angle_coeff @angle:CA_CN_CB 85. 122.7 # TRP - angle_coeff @angle:CA_CN_NA 70. 132.8 # TRP(OL) - angle_coeff @angle:CA_CT_Br 69. 110.0 # wlj - angle_coeff @angle:CA_CT_C2 63.0 114.0 # " - angle_coeff @angle:CA_CT_CA 40.0 109.5 # " - angle_coeff @angle:CA_CT_CT 63. 114. # PHE(OL) SCH JPC 79,2379 - angle_coeff @angle:CA_CT_C~ 63.0 112.0 # wlj - angle_coeff @angle:CA_CT_F~ 50. 109.5 # wlj - angle_coeff @angle:CA_CT_HC 35. 109.5 # - angle_coeff @angle:CA_CT_NA 80.0 111.2 # wlj - angle_coeff @angle:CA_CT_NT 80.0 111.2 # wlj - angle_coeff @angle:CA_CT_N~ 80.0 111.2 # MKD parameter taken from CA-CT-NT - angle_coeff @angle:CA_CT_OH 50. 109.5 # wlj - angle_coeff @angle:CA_CT_OS 50. 109.5 # - angle_coeff @angle:CA_CT_P~ 43. 109.5 # " - angle_coeff @angle:CA_CT_S~ 50. 114.7 # wlj - angle_coeff @angle:CA_CU_HA 35. 128.6 # " - angle_coeff @angle:CA_CV_CB 70. 116.0 # wlj 6/14 ai - angle_coeff @angle:CA_CV_NB 70. 111.0 # wlj - angle_coeff @angle:CA_CW_NA 70. 121.6 # wlj - angle_coeff @angle:CA_CY_O^ 37.5 114.0 # " - angle_coeff @angle:CA_CZ_CZ 160. 180. # wlj - angle_coeff @angle:CA_CZ_NZ 150. 180. # wlj - angle_coeff @angle:CA_Cl_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CA_Cl_XC 200. 180.0 # wlj 9/11 - angle_coeff @angle:CA_C|_C| 85. 117.0 # - angle_coeff @angle:CA_C|_HC 35. 123.3 # - angle_coeff @angle:CA_C~_CA 85. 120. # TYR(OL) GELIN - angle_coeff @angle:CA_C~_HC 35. 115.0 # wlj - angle_coeff @angle:CA_C~_N~ 70. 115.5 # wlj 8/97 benzamide - angle_coeff @angle:CA_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 - angle_coeff @angle:CA_C~_OH 70. 120. # TYR(OL) GELIN - angle_coeff @angle:CA_C~_O~ 80. 120.4 # wlj - angle_coeff @angle:CA_F~_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CA_I~_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CA_I~_XI 200. 180.0 # wlj 9/11 - angle_coeff @angle:CA_N2_CA 50. 121.9 # wlj - angle_coeff @angle:CA_N2_CT 50. 123.2 # ARG(OL) - angle_coeff @angle:CA_N2_H2 35. 120. # ADE,CYT,GUA,ARG - angle_coeff @angle:CA_N2_H3 35. 120. # ADE,CYT,GUA,ARG - angle_coeff @angle:CA_N2_H~ 35. 120. # ARG(OL) - angle_coeff @angle:CA_N3_CT 55. 114.0 # wlj - angle_coeff @angle:CA_N3_H3 35. 109.5 # wlj anilinium - angle_coeff @angle:CA_NA_CA 70. 125.2 # Added DSM (from C -NA-CA) - angle_coeff @angle:CA_NA_CC 70. 111.6 # TRP(OL) - angle_coeff @angle:CA_NA_CK 70. 109.8 # wlj - angle_coeff @angle:CA_NA_H~ 35. 118.0 # GUA - angle_coeff @angle:CA_NB_CA 70. 125.2 # Added DSM (from C -NA-CA) - angle_coeff @angle:CA_NC_C! 70. 117.0 # wlj " " " " - angle_coeff @angle:CA_NC_CA 70. 117.0 # wlj " " " " - angle_coeff @angle:CA_NC_CB 70. 112.2 # GUA - angle_coeff @angle:CA_NC_CI 70. 118.6 # ADE - angle_coeff @angle:CA_NC_CQ 70. 118.6 # - angle_coeff @angle:CA_NC_CT 50. 118. # wlj - angle_coeff @angle:CA_NC_DM 5.0 120.0 # wlj 8/07 - angle_coeff @angle:CA_NC_H~ 35. 113.0 # jtr: neutral ARG - angle_coeff @angle:CA_NC_NC 70. 117.0 # wlj pyridazine - angle_coeff @angle:CA_NO_ON 80. 117.5 # wlj nitro - angle_coeff @angle:CA_NT_CA 50.0 116.0 # wlj anilines 9/06 - angle_coeff @angle:CA_NT_CT 50.0 116.0 # wlj anilines 9/06 - angle_coeff @angle:CA_NT_CY 50. 109.5 # nev, copy from CA-NT-CT rcr HIVRT - angle_coeff @angle:CA_NT_C~ 63.0 112.0 # nev, copy from CA-CT-C rcr HIVRT - angle_coeff @angle:CA_NT_DM 10.0 109.5 # wlj - angle_coeff @angle:CA_NT_H~ 35.0 116.0 # wlj anilines 9/06 - angle_coeff @angle:CA_NT_SY 50.0 108.6 # nev, copy from CT-CT-SY rcr HIVRT - angle_coeff @angle:CA_NY_CT 50. 120.5 # jtr: neutral ARG - angle_coeff @angle:CA_NY_H~ 50. 112.5 # jtr: neutral ARG - angle_coeff @angle:CA_NZ_CZ 170. 180. # wlj 10/04 " - angle_coeff @angle:CA_N~_CA 70. 118.0 # wlj pyridine N-oxide - angle_coeff @angle:CA_N~_CS 70. 118.0 # wlj - angle_coeff @angle:CA_N~_CT 50. 118. # wlj - angle_coeff @angle:CA_N~_CU 70. 118.0 # wlj - angle_coeff @angle:CA_N~_CW 70. 118.0 # wlj - angle_coeff @angle:CA_N~_H~ 35. 119.8 # Added DSM (from C -N -H) - angle_coeff @angle:CA_N~_ON 70. 121.0 # wlj " " " " - angle_coeff @angle:CA_OH_DM 10.0 109.47 # wlj - angle_coeff @angle:CA_OH_HO 35. 113.0 # - angle_coeff @angle:CA_OS_C2 100.0 111.8 # AMBER(MMOD) 9/9/91 - angle_coeff @angle:CA_OS_CA 75. 116.3 # MKD MP2(full)/6-311G(d,p) - biaryl ethers, changed from 111.0 - angle_coeff @angle:CA_OS_DM 10.0 109.47 # wlj - angle_coeff @angle:CA_OS_P~ 100.0 120.5 # mll - angle_coeff @angle:CA_OS_SY 62.0 123.0 # - angle_coeff @angle:CA_P~_OH 45.0 109.5 # wlj 11/95 - angle_coeff @angle:CA_P~_OS 45.0 109.5 # wlj 11/95 - angle_coeff @angle:CA_P~_O~ 45.0 109.5 # wlj 11/95 - angle_coeff @angle:CA_SH_HS 50. 96.0 # wlj - angle_coeff @angle:CA_SY_CT 62.0 102.0 # - angle_coeff @angle:CA_SY_F~ 62.0 96.1 # wlj 9/19 - angle_coeff @angle:CA_SY_OY 74. 107.2 # wlj 9/19 - angle_coeff @angle:CA_Si_CT 40. 112.5 # wlj - angle_coeff @angle:CA_S~_CM 62. 104.2 # hept, adjusted from CT-S -CT rcr HIVRT - angle_coeff @angle:CA_S~_CT 65. 97.0 # thioanisole JT-R 2014/04 MP2/cc-pVTZ (was 62,104.2 adj. rcr HIVRT) - angle_coeff @angle:CB_C!_C! 63. 120. # wlj - angle_coeff @angle:CB_CA_CB 63. 120. # wlj - angle_coeff @angle:CB_CA_CT 70. 128.6 # - angle_coeff @angle:CB_CA_CW 63.0 106.4 # - angle_coeff @angle:CB_CA_HA 35. 120.0 # - angle_coeff @angle:CB_CA_N2 70. 123.5 # ADE - angle_coeff @angle:CB_CA_NA 70. 108.7 # Added DSM (from CA-CA-NA) - angle_coeff @angle:CB_CA_NC 70. 117.3 # ADE - angle_coeff @angle:CB_CB_CB 63. 120. # wlj - angle_coeff @angle:CB_CB_CC 85. 120. # Added DSM (from CA-CA-CA) - angle_coeff @angle:CB_CB_CS 70. 107.3 # " - angle_coeff @angle:CB_CB_CT 70. 120. # Added DSM (from CA-CA-CT) - angle_coeff @angle:CB_CB_NA 70. 106.2 # wlj - angle_coeff @angle:CB_CB_NB 70. 111.0 # GUA,ADE - angle_coeff @angle:CB_CB_NC 70. 127.7 # GUA,ADE - angle_coeff @angle:CB_CB_N~ 70. 127.7 # wlj - angle_coeff @angle:CB_CB_N§ 70. 106.2 # GUA,ADE - angle_coeff @angle:CB_CC_CA 85. 122.7 # TRP - angle_coeff @angle:CB_CC_CD 85. 122.7 # TRP - angle_coeff @angle:CB_CC_NA 70. 104.4 # - angle_coeff @angle:CB_CD_CD 85. 120. # TRP(OL) - angle_coeff @angle:CB_CN_CD 85. 122.7 # TRP - angle_coeff @angle:CB_CN_NA 70. 104.4 # - angle_coeff @angle:CB_CS_CG 85. 106.4 # - angle_coeff @angle:CB_CS_CS 70. 107.3 # " - angle_coeff @angle:CB_CS_CT 70. 128.6 # - angle_coeff @angle:CB_CS_CW 85. 106.4 # - angle_coeff @angle:CB_CS_HA 35. 120.0 # bhap, copy from CB-CA-HA rcr HIVRT - angle_coeff @angle:CB_CT_CT 63. 114. # Added DSM (from CA-CT-CT) - angle_coeff @angle:CB_CT_HC 35. 109.5 # Added DSM (from CA-CT-HC) - angle_coeff @angle:CB_CV_NA 70. 111.3 # GUA - angle_coeff @angle:CB_CV_NB 70. 111.0 # wlj 6/14 ai - angle_coeff @angle:CB_C~_NA 70. 111.3 # GUA - angle_coeff @angle:CB_C~_N~ 70. 111.3 # wlj - angle_coeff @angle:CB_C~_O~ 80. 125.0 # GUA wlj changed from 128.8 5/17 - angle_coeff @angle:CB_NA_CK 70. 105.4 # wlj - angle_coeff @angle:CB_NA_CR 70. 109.8 # wlj - angle_coeff @angle:CB_NA_CT 70. 125.8 # wlj - angle_coeff @angle:CB_NA_CW 70. 109.8 # wlj " " " " - angle_coeff @angle:CB_NA_H~ 30. 125.8 # wlj - angle_coeff @angle:CB_NA_NB 56. 113.1 # " - angle_coeff @angle:CB_NB_CE 70. 103.8 # GUA,ADE - angle_coeff @angle:CB_NB_CK 70. 103.8 # - angle_coeff @angle:CB_NC_C! 70. 117.0 # wlj " " " " - angle_coeff @angle:CB_NC_CI 70. 111.0 # ADE - angle_coeff @angle:CB_NC_CQ 70. 111.0 # - angle_coeff @angle:CB_N§_CE 70. 105.4 # GUA,ADE - angle_coeff @angle:CB_N§_CH 70. 125.8 # GUA,ADE - angle_coeff @angle:CB_N§_CK 70. 105.4 # - angle_coeff @angle:CB_N§_CO 70. 125.8 # jtr (12/7/01) - angle_coeff @angle:CB_N§_CT 70. 125.8 # - angle_coeff @angle:CB_N§_H~ 30. 125.8 # - angle_coeff @angle:CB_OS_DM 10.0 125. # wlj - angle_coeff @angle:CB_S~_CB 74. 97.0 # wlj - angle_coeff @angle:CB_S~_N~ 74. 92.4 # wlj - angle_coeff @angle:CC_C2_CH 63.0 113.1 # HIS(OL) - angle_coeff @angle:CC_CA_HA 35. 120.0 # - angle_coeff @angle:CC_CF_NB 70. 109.9 # HIS(OL) - angle_coeff @angle:CC_CG_NA 70. 105.9 # HIS(OL) - angle_coeff @angle:CC_CT_CT 63.0 113.1 # HIS(OL) - angle_coeff @angle:CC_CT_HC 35. 109.5 # - angle_coeff @angle:CC_NA_CC 70. 111.6 # TRP(OL) - angle_coeff @angle:CC_NA_CP 70. 107.30 # HIS(OL) - angle_coeff @angle:CC_NA_CR 70. 120.00 # HIS(OL) - angle_coeff @angle:CC_NA_H~ 35. 120.00 # HIS(OL) - angle_coeff @angle:CC_NB_CP 70. 105.3 # HIS(OL) - angle_coeff @angle:CC_NB_CR 70. 117.0 # HIS(OL) - angle_coeff @angle:CD_C2_CH 63. 114. # PHE(OL) SCH JPC 79,2379 - angle_coeff @angle:CD_CA_CD 85. 120. # PHE(OL) - angle_coeff @angle:CD_CB_CN 85. 116.2 # TRP - angle_coeff @angle:CD_CC_NA 70. 132.8 # TRP(OL) - angle_coeff @angle:CD_CD_CC 85. 120. # TRP(OL) - angle_coeff @angle:CD_CD_CD 85. 120. # PHE(OL) - angle_coeff @angle:CD_CD_CN 85. 120. # TRP(OL) - angle_coeff @angle:CD_CN_NA 70. 132.8 # TRP(OL) - angle_coeff @angle:CD_C~_CD 85. 120. # TYR(OL) GELIN - angle_coeff @angle:CD_C~_OH 70. 120. # TYR(OL) GELIN - angle_coeff @angle:CE_N§_CH 70. 128.8 # GUA,ADE - angle_coeff @angle:CE_N§_CT 70. 128.8 # - angle_coeff @angle:CE_N§_H~ 35. 127.3 # - angle_coeff @angle:CF_CC_NA 70. 105.9 # HIS(OL) - angle_coeff @angle:CF_CF_CF 58.35 112.7 # wlj - angle_coeff @angle:CF_CF_F~ 50. 109.5 # wlj - angle_coeff @angle:CF_NB_CP 70. 105.3 # HIS(OL) - angle_coeff @angle:CF_NB_CR 70. 105.3 # HIS(OL) - angle_coeff @angle:CG_CC_NA 70. 108.75 # HIS(OL) - angle_coeff @angle:CG_CC_NB 70. 109.9 # HIS(OL) - angle_coeff @angle:CG_NA_CN 70. 111.6 # TRP(OL) - angle_coeff @angle:CG_NA_CP 70. 107.3 # HIS(OL) - angle_coeff @angle:CG_NA_CR 70. 107.3 # HIS(OL) - angle_coeff @angle:CG_NA_H~ 35. 126.35 # HIS(OL) - angle_coeff @angle:CH_C2_CH 63.0 112.4 # SUG,LEU - angle_coeff @angle:CH_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:CH_C2_OH 80.0 109.5 # SER,end sugar - angle_coeff @angle:CH_C2_OS 80.0 109.5 # SUG - angle_coeff @angle:CH_C2_SH 50.0 108.6 # CYS - angle_coeff @angle:CH_C2_S~ 50. 114.7 # CYX SCHERAGA JPC 79,1428 - angle_coeff @angle:CH_C7_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CH_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CH_C7_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CH_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CH_C8_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CH_CA_CA 70. 120. # from C2-CA-CA PHE(OL) for SKF8 - angle_coeff @angle:CH_CH_CH 63.0 111.5 # SUG - angle_coeff @angle:CH_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:CH_CH_N~ 80.0 109.7 # ILE JACS 94, 2657 - angle_coeff @angle:CH_CH_N§ 80.0 109.5 # SUG - angle_coeff @angle:CH_CH_OH 80.0 109.5 # THR,end sugar - angle_coeff @angle:CH_CH_OS 80.0 109.5 # SUG - angle_coeff @angle:CH_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:CH_C~_N~ 70. 116.6 # AA(OL) - angle_coeff @angle:CH_C~_O2 65. 117. # AA(OL) SCH JPC 79,2379 - angle_coeff @angle:CH_C~_OH 70. 115. # ACID(OL) SCH JPC 79,2379 - angle_coeff @angle:CH_C~_OS 81. 111.4 # from FK506, SKF8 - angle_coeff @angle:CH_C~_O~ 80. 120.4 # AA(OL) - angle_coeff @angle:CH_NT_C2 51.8 107.2 # " - angle_coeff @angle:CH_NT_C3 51.8 107.2 # " - angle_coeff @angle:CH_NT_CH 51.8 107.2 # " - angle_coeff @angle:CH_NT_H~ 43.2 108.1 # wlj MM3 based - angle_coeff @angle:CH_N~_H~ 38. 118.4 # AA(OL) - angle_coeff @angle:CH_N§_CJ 70. 121.2 # URA,CYT - angle_coeff @angle:CH_N§_CK 70. 128.8 # - angle_coeff @angle:CH_OH_HO 55.0 108.5 # THR(OL),SUG - angle_coeff @angle:CH_OS_CH 100.0 111.8 # SUG(dme based) - angle_coeff @angle:CH_OS_CO 100.0 113.0 # " - angle_coeff @angle:CH_OS_HO 55.0 108.5 # SUG - angle_coeff @angle:CH_OS_P~ 100.0 120.5 # SUG - angle_coeff @angle:CJ_CA_N2 70. 120.1 # CYT - angle_coeff @angle:CJ_CA_NC 70. 121.5 # CYT - angle_coeff @angle:CJ_CJ_N§ 70. 121.2 # CYT - angle_coeff @angle:CJ_CM_CT 85. 119.7 # - angle_coeff @angle:CJ_C~_NA 70. 114.1 # URA - angle_coeff @angle:CJ_C~_O~ 80. 125.3 # URA - angle_coeff @angle:CJ_N§_CT 70. 121.2 # - angle_coeff @angle:CJ_N§_H~ 35. 119.2 # - angle_coeff @angle:CK_NA_CT 70. 128.8 # wlj - angle_coeff @angle:CK_NA_H~ 30. 128.8 # wlj - angle_coeff @angle:CK_N§_CO 70. 128.8 # jtr (12/7/01) - angle_coeff @angle:CK_N§_CT 70. 128.8 # - angle_coeff @angle:CK_N§_H~ 30. 128.8 # - angle_coeff @angle:CM_Br_XB 200. 180.0 # wlj 9/11 halogen bonding - angle_coeff @angle:CM_C=_C= 70. 124.0 # wlj - angle_coeff @angle:CM_C=_CT 70. 124.0 # wlj - angle_coeff @angle:CM_C=_C~ 70. 118.7 # wlj - angle_coeff @angle:CM_C=_HA 35. 120.0 # wlj - angle_coeff @angle:CM_C=_HC 35. 120.0 # wlj - angle_coeff @angle:CM_C=_N= 70. 121.2 # - angle_coeff @angle:CM_C=_NC 70. 121.5 # - angle_coeff @angle:CM_C=_N~ 70. 120.1 # - angle_coeff @angle:CM_CA_N2 70. 120.1 # - angle_coeff @angle:CM_CA_NA 70. 121.5 # copy from above for CytH+ (jtr 5-14-91) - angle_coeff @angle:CM_CA_NC 70. 121.5 # - angle_coeff @angle:CM_CJ_N§ 70. 121.2 # THY - angle_coeff @angle:CM_CM_Br 75. 120.0 # wlj - angle_coeff @angle:CM_CM_CT 70. 124.0 # wlj - angle_coeff @angle:CM_CM_CY 70. 124.0 # hept, copy from CM-CM-CT rcr HIVRT - angle_coeff @angle:CM_CM_CZ 70. 124.0 # wlj - angle_coeff @angle:CM_CM_Cl 75. 121.5 # wlj - angle_coeff @angle:CM_CM_F~ 80. 121.5 # wlj - angle_coeff @angle:CM_CM_H4 35. 119.7 # - angle_coeff @angle:CM_CM_HA 35. 120.0 # wlj - angle_coeff @angle:CM_CM_HC 35. 120.0 # wlj - angle_coeff @angle:CM_CM_NA 70. 121.2 # copy from above for CytH+ (jtr 5-14-91) - angle_coeff @angle:CM_CM_N§ 70. 121.2 # - angle_coeff @angle:CM_CM_OH 70. 123. # wlj - angle_coeff @angle:CM_CM_OS 70. 123. # wlj - angle_coeff @angle:CM_CT_CA 40.0 109.5 # hept, copy from CA-CT-CA rcr HIVRT - angle_coeff @angle:CM_CT_CM 63. 112.4 # mwm - angle_coeff @angle:CM_CT_CT 63.0 111.1 # " wlj - angle_coeff @angle:CM_CT_F~ 50. 109.5 # wlj - angle_coeff @angle:CM_CT_HC 35. 109.5 # - angle_coeff @angle:CM_CY_CY 63. 114. # hept, copy from CA-CT-CT rcr HIVRT - angle_coeff @angle:CM_CY_HC 35. 109.5 # hept, copy from CM-CT-HC rcr HIVRT - angle_coeff @angle:CM_CZ_CZ 160. 180. # wlj - angle_coeff @angle:CM_CZ_NZ 150. 180. # wlj - angle_coeff @angle:CM_Cl_XC 200. 180.0 # wlj 9/11 - angle_coeff @angle:CM_C~_NA 70. 114.1 # THY - angle_coeff @angle:CM_C~_N~ 70. 115.5 # wlj - angle_coeff @angle:CM_C~_O~ 80. 125.3 # THY - angle_coeff @angle:CM_C°_CM 160. 180. # wlj 9/06 - angle_coeff @angle:CM_C°_O~ 160. 180. # wlj 9/06 - angle_coeff @angle:CM_I~_XI 200. 180.0 # wlj 9/11 - angle_coeff @angle:CM_NA_H~ 35. 119.2 # copy from above for CytH+ (jtr 5-14-91) - angle_coeff @angle:CM_NC_CB 70. 112.2 # GUA - angle_coeff @angle:CM_NZ_NZ 100. 180.0 # wlj diazo - angle_coeff @angle:CM_N~_H~ 35. 119.8 # wlj - angle_coeff @angle:CM_N§_CO 70. 121.2 # jtr 12/11/01 - angle_coeff @angle:CM_N§_CT 70. 121.2 # - angle_coeff @angle:CM_N§_H~ 35. 119.2 # - angle_coeff @angle:CM_OH_HO 35. 109.0 # wlj - angle_coeff @angle:CM_OS_CA 75. 111.0 # hept, copy from CT-S -CT rcr HIVRT - angle_coeff @angle:CN_CA_HA 35. 120.0 # - angle_coeff @angle:CN_NA_CW 70. 111.6 # TRP(OL) - angle_coeff @angle:CN_NA_H~ 35. 123.1 # TRP - angle_coeff @angle:CO_CT_CT 58.35 112.7 # " : CT-CT-CT - wd 6/95 Glucose - angle_coeff @angle:CO_CT_HC 37.5 110.7 # " : CT-CT-HC - wd 6/95 Glucose - angle_coeff @angle:CO_CT_OH 50. 109.5 # " : CT-CT-OH - wd 6/95 Glucose - angle_coeff @angle:CO_OH_HO 55. 108.5 # " : CT-OH-HO - wd 6/95 Glucose - angle_coeff @angle:CO_OS_CT 60. 109.5 # " : CT-OS-CT - wd 6/95 Glucose - angle_coeff @angle:CP_C!_C= 63. 123.8 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_C!_CA 63. 120.5 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_C!_NA 63. 117.2 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_C!_NC 63. 116.8 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_CM_HC 35. 123.3 # - angle_coeff @angle:CP_CS_C! 63. 123.6 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_CS_HA 35. 123.1 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_CT_HC 35.0 109.5 # JT-R 2014/04: thiophenes - angle_coeff @angle:CP_NA_H~ 35. 126.35 # HIS(OL) - angle_coeff @angle:CP_NT_CT 50.0 116.0 # JT-R 2014/04 aminothiophenes, from wlj anilines 9/06 - angle_coeff @angle:CP_NT_H~ 35.0 116.0 # JT-R 2014/04 aminothiophenes, from wlj anilines 9/06 - angle_coeff @angle:CP_OH_HO 35. 109.0 # JT-R 2014/04 hydroxy thiophene - angle_coeff @angle:CP_OS_CT 60. 114.0 # JT-R 2014/04 methoxy thiophene MP2/aug-cc-pVTZ - angle_coeff @angle:CP_SA_CP 70. 92.2 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_SA_NB 70. 92.2 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_SH_HS 60. 96.0 # JT-R 2014/04 thiophene thiol MP2/aug-cc-pVTZ - angle_coeff @angle:CP_S~_CT 60. 99.9 # JT-R 2014/04 thiophene thioethers MP2/aug-cc-pVTZ - angle_coeff @angle:CQ_N2_H~ 35. 120. # wlj - angle_coeff @angle:CQ_NC_C! 70. 118.6 # MKD synonym for CA-NC-CQ - angle_coeff @angle:CQ_NC_CQ 70. 118.6 # wlj 1,3,5-triazine - angle_coeff @angle:CQ_NC_DM 5. 119.8 # wlj - angle_coeff @angle:CQ_NC_NC 70. 118.2 # MKD MP2(full)/6-311G(d,p) - angle_coeff @angle:CQ_N~_H~ 35. 118.0 # wlj - angle_coeff @angle:CR_C!_NA 63. 114.3 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:CR_C!_NC 70. 116.6 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:CR_CS_CW 70. 110.4 # wlj - angle_coeff @angle:CR_NA_CT 70. 126.2 # MKD MP2/6-311G(d,p) - angle_coeff @angle:CR_NA_H~ 35. 124.00 # HIS(OL) - angle_coeff @angle:CR_NA_NB 56. 113.1 # " - angle_coeff @angle:CR_NB_CB 70. 110.0 # wlj - angle_coeff @angle:CR_NB_CR 70. 110.0 # JT-R thiadiazoles - angle_coeff @angle:CR_NB_CV__1 70. 104.0 # wlj ai purine 6/14 - angle_coeff @angle:CR_NB_CV__2 70. 110.0 # HIS(OL) wlj 1/97 - angle_coeff @angle:CR_NB_CW 70. 110.0 # - angle_coeff @angle:CR_NB_DM 10.0 125. # wlj - angle_coeff @angle:CR_NB_NB 70. 109.0 # wlj 12/06 - angle_coeff @angle:CR_NB_OA 70. 107.3 # JT-R oxatriazoles - angle_coeff @angle:CR_NB_SA 70. 110.8 # JT-R thiatriazole - angle_coeff @angle:CR_NC_CQ 70. 111.0 # wlj - angle_coeff @angle:CR_OA_CR 70. 107.0 # wlj 12/06 - angle_coeff @angle:CR_OS_CB 70. 106.5 # wlj furan - angle_coeff @angle:CR_OS_CR 70. 107.0 # wlj 12/06 - angle_coeff @angle:CR_OS_CW 70. 104.0 # " - angle_coeff @angle:CR_OS_DM 10.0 125. # wlj - angle_coeff @angle:CR_SA_CR 70. 92.2 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CR_SA_NB 70. 85.7 # JT-R thiatriazoles - angle_coeff @angle:CR_SY_CT 62.0 102.0 # - angle_coeff @angle:CR_S~_CB 74. 97.0 # wlj - angle_coeff @angle:CR_S~_CW 74. 90.0 # wlj - angle_coeff @angle:CR_S~_DM 10.0 130. # wlj - angle_coeff @angle:CS_C!_NA 63. 116.8 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:CS_C!_NC 63. 117.0 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:CS_CB_CA 85. 134.9 # - angle_coeff @angle:CS_CB_CC 85. 108.8 # - angle_coeff @angle:CS_CB_CD 85. 134.9 # - angle_coeff @angle:CS_CB_CN 85. 108.8 # - angle_coeff @angle:CS_CP_C! 63. 127.7 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CS_CP_C= 70. 128.5 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ - angle_coeff @angle:CS_CP_CM 70. 128.5 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ - angle_coeff @angle:CS_CP_CT 70. 128.5 # JT-R 2014/04 - angle_coeff @angle:CS_CP_CY 70. 128.4 # JT-R 2014/04 cyclopropyl thiophene MP2/aug-cc-pVTZ - angle_coeff @angle:CS_CP_HA 35. 128.2 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CS_CP_NT 70. 128.6 # JT-R 2014/04 amino thiophene MP2/aug-cc-pVTZ - angle_coeff @angle:CS_CP_OS 60. 128.0 # JT-R 2014/04 methoxy thiophene MP2/aug-cc-pVTZ - angle_coeff @angle:CS_CP_SH 65. 127.1 # JT-R 2014/04 thiophene thiol MP2/aug-cc-pVTZ - angle_coeff @angle:CS_CP_S~ 65. 127.1 # JT-R 2014/04 thiophene thioethers MP2/aug-cc-pVTZ - angle_coeff @angle:CS_CR_NA 70. 106.2 # wlj - angle_coeff @angle:CS_CR_NC 70. 127.7 # wlj - angle_coeff @angle:CS_CS_C! 70. 127.5 # " - angle_coeff @angle:CS_CS_CP 70. 112.3 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CS_CS_HA 35. 127.5 # " - angle_coeff @angle:CS_CT_CT 63.0 115.6 # wlj - angle_coeff @angle:CS_CT_HC 35. 109.5 # wlj - angle_coeff @angle:CS_CU_CT 70. 129.4 # MKD MP2(full)/6-311G(d,p) - 3-methylisoxazole - angle_coeff @angle:CS_CW_C! 70. 132.1 # " - angle_coeff @angle:CS_CW_CA 70. 132.1 # wlj/nm - angle_coeff @angle:CS_CW_CT 70. 134.0 # JT-R 2014/04 - angle_coeff @angle:CS_CW_HA 35. 132.1 # " - angle_coeff @angle:CS_CW_NS 70. 107.7 # MKD synonym for CS-CW-NA - angle_coeff @angle:CS_CW_NT 60. 130.5 # JT-R 2014/04 amino pyrrole MP2/aug-cc-pVTZ - angle_coeff @angle:CS_C~_O~ 80. 128.2 # wlj - angle_coeff @angle:CS_NZ_NZ 100. 180.0 # wlj diazo - angle_coeff @angle:CS_N~_H~ 35. 119.8 # wlj - angle_coeff @angle:CT_Br_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CT_Br_XB 200. 180.0 # wlj 9/11 halogen bonding - angle_coeff @angle:CT_C+_CT 172.8 120.0 # wlj JACS 94, 4632 (1972) - angle_coeff @angle:CT_C+_HC 144.0 120.0 # wlj " - angle_coeff @angle:CT_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:CT_C7_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_C7_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_C7_CT 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_C8_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_C8_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_C8_CT 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_CA_NA 70. 120.00 # Added DSM (from CT-CC-NA) - angle_coeff @angle:CT_CC_CV 70. 120.00 # HIS(OL) - angle_coeff @angle:CT_CC_CW 70. 120.00 # HIS(OL) - angle_coeff @angle:CT_CC_NA 70. 120.00 # HIS(OL) - angle_coeff @angle:CT_CC_NB 70. 120.00 # HIS(OL) - angle_coeff @angle:CT_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:CT_CM_C= 70. 124.0 # mwm - angle_coeff @angle:CT_CM_CT 70. 130.0 # wlj - angle_coeff @angle:CT_CM_HC 35. 117.0 # wlj - angle_coeff @angle:CT_CO_HC 37.5 110.7 # " : CT-CT-HC - wd 6/95 Glucose - angle_coeff @angle:CT_CO_N§ 50. 109.5 # jtr (12/7/01) - angle_coeff @angle:CT_CO_OH 50. 109.5 # " : CT-CT-OH - wd 6/95 Glucose - angle_coeff @angle:CT_CS_CW 70. 125. # - angle_coeff @angle:CT_CT_Br 69. 110.0 # wlj - angle_coeff @angle:CT_CT_C+ 63.0 105.0 # wlj - angle_coeff @angle:CT_CT_CT 58.35 112.7 # CHARMM 22 parameter file - angle_coeff @angle:CT_CT_CZ 58.35 112.7 # wlj - angle_coeff @angle:CT_CT_Cl 69. 109.8 # wlj - from MM2 - angle_coeff @angle:CT_CT_F~ 50. 109.5 # PAK F-CT-HC (emd 5-09-94) - angle_coeff @angle:CT_CT_HC 37.5 110.7 # CHARMM 22 - angle_coeff @angle:CT_CT_I~ 75. 112.0 # wlj - angle_coeff @angle:CT_CT_N2 80.0 111.2 # ARG JCP 76, 1439 - angle_coeff @angle:CT_CT_N3 80.0 111.2 # LYS(OL) JCP 76, 1439 - angle_coeff @angle:CT_CT_NC 65. 109.0 # wlj azide - angle_coeff @angle:CT_CT_NE 70. 109.5 # MKD - angle_coeff @angle:CT_CT_NM 80.0 109.7 # ALA JACS 94, 2657 - angle_coeff @angle:CT_CT_NO 63. 111.1 # wlj nitro - angle_coeff @angle:CT_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:CT_CT_NY 80.0 111.2 # jtr: neutral ARG - angle_coeff @angle:CT_CT_N~ 80.0 109.7 # ALA JACS 94, 2657 - angle_coeff @angle:CT_CT_N§ 50. 109.5 # - angle_coeff @angle:CT_CT_OH 50. 109.5 # - angle_coeff @angle:CT_CT_OS 50. 109.5 # - angle_coeff @angle:CT_CT_P+ 43. 109.5 # wlj 9/97 - angle_coeff @angle:CT_CT_P~ 43. 109.5 # " - angle_coeff @angle:CT_CT_SH 50.0 108.6 # CYS - angle_coeff @angle:CT_CT_SY 50.0 108.6 # - angle_coeff @angle:CT_CT_SZ 50.0 108.6 # - angle_coeff @angle:CT_CT_Si 40. 114.0 # wlj fit to expt - angle_coeff @angle:CT_CT_S~ 50. 114.7 # CYX SCHERAGA JPC 79,1428 - angle_coeff @angle:CT_CV_CW 70. 130.7 # jtr: HIE CB-CG-CD2 - angle_coeff @angle:CT_CW_CV 70. 130.7 # jtr: HID CB-CG-CD2 - angle_coeff @angle:CT_CW_CW 70. 120.00 # - angle_coeff @angle:CT_CW_NA 70. 121.6 # wlj - angle_coeff @angle:CT_CW_OA 70. 116.6 # JT-R 2014/04 MP2/aug-cc-pVTZ - changed from 12.16 wlj - angle_coeff @angle:CT_CX_CX 70. 130.7 # jtr: HIP CB-CG-CD2 - angle_coeff @angle:CT_CX_NA 70. 121.6 # jtr - copy from CT-CW-NA for HIP - angle_coeff @angle:CT_CY_CT 35. 114.3 # " - angle_coeff @angle:CT_CY_O^__1 37.5 114.0 # " - angle_coeff @angle:CT_CY_O^__2 37.5 117.2 # " - angle_coeff @angle:CT_CZ_CZ 150. 180. # do 11/98 - JPOC, 9, 191(1996) - angle_coeff @angle:CT_CZ_NZ 150. 180. # wlj - angle_coeff @angle:CT_Cl_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CT_Cl_XC 200. 180.0 # wlj 9/11 - angle_coeff @angle:CT_C~_Br 75. 109.0 # wlj - angle_coeff @angle:CT_C~_CA 70. 116. # wlj - angle_coeff @angle:CT_C~_CT 70. 116. # wlj 7/96 - angle_coeff @angle:CT_C~_Cl 75. 109.0 # wlj - angle_coeff @angle:CT_C~_C~ 80. 117.2 # (JP 1-6-91) SKF8 - angle_coeff @angle:CT_C~_HC 35. 115.0 # wlj - angle_coeff @angle:CT_C~_NE 70. 105.8 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:CT_C~_NM 70. 116.6 # - angle_coeff @angle:CT_C~_N~ 70. 116.6 # - angle_coeff @angle:CT_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 - angle_coeff @angle:CT_C~_OH 70. 108. # RCOOH wlj 2/15/95 - angle_coeff @angle:CT_C~_O~ 80. 120.4 # - angle_coeff @angle:CT_C~_S= 70. 123.0 # wlj mod 9/08 - angle_coeff @angle:CT_F~_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CT_HC_DM 37.5 109.47 # wlj - angle_coeff @angle:CT_HC_HC 0. 37.0 # wlj - angle_coeff @angle:CT_I~_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CT_I~_XI 200. 180.0 # wlj 9/11 - angle_coeff @angle:CT_N2_CT 50. 118. # - angle_coeff @angle:CT_N2_H3 35. 118.4 # ARG(OL) - angle_coeff @angle:CT_N2_H~ 35. 118.4 # - angle_coeff @angle:CT_N3_CT 50. 113.0 # proline j.phys chem 1979 p 2361 - angle_coeff @angle:CT_N3_H3 35. 109.5 # LYS - angle_coeff @angle:CT_NC_NC 70. 117.0 # wlj azo - angle_coeff @angle:CT_NC_NZ 70. 120.0 # wlj azide - angle_coeff @angle:CT_NC_ON 70. 114.0 # wlj nitroso - angle_coeff @angle:CT_NE_CT 70. 123.2 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:CT_NE_C~ 70. 112.5 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:CT_NM_CT 50. 118. # PRO(OL) - angle_coeff @angle:CT_NO_ON 80. 117.5 # wlj nitro - angle_coeff @angle:CT_NT_C2 51.8 107.2 # " - angle_coeff @angle:CT_NT_C3 51.8 107.2 # " - angle_coeff @angle:CT_NT_CH 51.8 107.2 # " - angle_coeff @angle:CT_NT_CT 51.8 107.2 # wlj - MM3 based JACS 112, 8314 (90) - angle_coeff @angle:CT_NT_H~ 35.0 109.5 # - angle_coeff @angle:CT_NT_SY 50.0 108.6 # bhap, copy from CT-CT-SY rcr HIVRT - angle_coeff @angle:CT_NY_H~ 35. 109.5 # jtr: neutral ARG - angle_coeff @angle:CT_NZ_CZ 150. 180. # wlj 10/04 " - angle_coeff @angle:CT_N~_CT 50. 118. # PRO(OL) DETAR JACS 99,1232 - angle_coeff @angle:CT_N~_H~ 38. 118.4 # - angle_coeff @angle:CT_OH_DM 10.0 109.47 # wlj - angle_coeff @angle:CT_OH_HO 55. 108.5 # - angle_coeff @angle:CT_OH_P~ 100. 120.5 # jtr 12/10/01 - angle_coeff @angle:CT_OS_CA 75. 111.0 # wlj 9/97 - angle_coeff @angle:CT_OS_CM 75. 111.0 # wlj - angle_coeff @angle:CT_OS_CT 60. 109.5 # - angle_coeff @angle:CT_OS_DM 10.0 109.47 # wlj - angle_coeff @angle:CT_OS_P~ 100. 120.5 # - angle_coeff @angle:CT_OS_Si 40. 121.0 # wlj - angle_coeff @angle:CT_P+_CT 45. 109.5 # " AMBER OS-P-OS - angle_coeff @angle:CT_P~_O2 45.0 109.5 # wlj 11/95 - angle_coeff @angle:CT_P~_OS 45.0 109.5 # wlj 11/95 - angle_coeff @angle:CT_P~_O~ 45.0 109.5 # wlj 11/95 - angle_coeff @angle:CT_SH_DM 10.0 109.47 # wlj - angle_coeff @angle:CT_SH_HS 44. 96.0 # CYS(OL) - angle_coeff @angle:CT_SH_LP 150. 96.7 # - angle_coeff @angle:CT_SY_CT 62.0 102.0 # - angle_coeff @angle:CT_SY_F~ 62.0 96.1 # wlj 9/19 MP2/6-311+Gdp - angle_coeff @angle:CT_SY_OY 74.0 110.5 # wlj 9/19 - angle_coeff @angle:CT_SZ_CT 62.0 96.0 # - angle_coeff @angle:CT_Si_CT 37. 112.5 # wlj fit to expt - angle_coeff @angle:CT_Si_OH 60. 107.0 # wlj - angle_coeff @angle:CT_Si_OS 60. 105.0 # wlj - angle_coeff @angle:CT_Si_Si 40. 112.0 # wlj - angle_coeff @angle:CT_S~_CT 62. 98.9 # MET(OL) - angle_coeff @angle:CT_S~_DM 10.0 109.47 # wlj - angle_coeff @angle:CT_S~_LP 150. 96.7 # - angle_coeff @angle:CT_S~_S~ 68. 103.7 # CYX(OL) SCHERAGA JPC 79,1428 - angle_coeff @angle:CU_CA_HA 35. 128.2 # " - angle_coeff @angle:CU_CS_CW 70. 103.8 # " - angle_coeff @angle:CU_CZ_NZ 150. 180. # wlj - angle_coeff @angle:CU_NB_NA 70. 104.1 # " - angle_coeff @angle:CU_NB_NX 70. 104.1 # MKD synonym for CU-NB-NA - angle_coeff @angle:CU_NB_OS 70. 105.3 # " - angle_coeff @angle:CU_N~_H~ 35. 119.8 # wlj - angle_coeff @angle:CV_C!_NC 70. 116.6 # wlj 6/13 - angle_coeff @angle:CV_CA_NC 70. 120.0 # wlj 6/14 ai - angle_coeff @angle:CV_CA_N~ 70. 122.0 # wlj 6/14 ai - angle_coeff @angle:CV_CB_NA 70. 106.2 # wlj - angle_coeff @angle:CV_CB_NC 70. 126.0 # wlj 6/14 ai purine - angle_coeff @angle:CV_CC_NA 70. 120.00 # HIS(OL) - angle_coeff @angle:CV_CT_CT 63.0 114.0 # jtr: HIE CA-CB-CG - angle_coeff @angle:CV_CT_HC 35.0 109.5 # jtr: HIE HB-CB-CG - angle_coeff @angle:CV_CW_NA__1 70. 106.3 # wlj " " imidazole - angle_coeff @angle:CV_CW_NA__2 70. 103.6 # wlj 6/13 - angle_coeff @angle:CV_CW_OA 70. 108.0 # " - angle_coeff @angle:CV_CW_OS 70. 108.0 # " - angle_coeff @angle:CV_C~_NA 70. 111.3 # GUA - angle_coeff @angle:CV_C~_O~ 80. 125.0 # GUA - angle_coeff @angle:CV_NB_NB 70. 109.3 # wlj 6/13 - angle_coeff @angle:CV_NB_OA 70. 110.3 # wlj 6/13 - angle_coeff @angle:CV_NB_SA 70. 113.3 # JT-R thiadiazoles - angle_coeff @angle:CW_C!_NA 70. 116.4 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:CW_C!_NC 70. 117.1 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:CW_C=_C= 35. 106.0 # wlj - angle_coeff @angle:CW_CC_NA 70. 120.00 # HIS(OL) - angle_coeff @angle:CW_CC_NB 70. 120.00 # HIS(OL) - angle_coeff @angle:CW_CS_C! 70. 125.7 # " - angle_coeff @angle:CW_CS_CS 70. 107.3 # " - angle_coeff @angle:CW_CS_CW 70. 103.8 # " - angle_coeff @angle:CW_CS_HA 35. 125.7 # " - angle_coeff @angle:CW_CT_CT 63.0 114.0 # jtr: HID CA-CB-CG - angle_coeff @angle:CW_CT_C~ 63.0 111.0 # MKD MP2/6-311G(d,p) - angle_coeff @angle:CW_CT_HC 35.0 109.5 # jtr: HID HB-CB-CG - angle_coeff @angle:CW_CT_S~ 50. 114.7 # wlj - angle_coeff @angle:CW_CV_C! 70. 125.7 # " - angle_coeff @angle:CW_CV_NB__1 70. 111.0 # wlj " " " - angle_coeff @angle:CW_CV_NB__2 70. 108.7 # wlj 6/13 - angle_coeff @angle:CW_CW_NA 70. 120.0 # - angle_coeff @angle:CW_CW_NB 70. 120.0 # - angle_coeff @angle:CW_C~_O~ 80. 120.4 # bhap, copy from CA-C -O rcr HIVRT - angle_coeff @angle:CW_NA_CR 70. 109.8 # wlj " " " - angle_coeff @angle:CW_NA_CT 70. 124.00 # wlj - angle_coeff @angle:CW_NA_CW 70. 109.8 # wlj " " " " - angle_coeff @angle:CW_NA_H~ 35. 124.00 # JT-R 2014/04 changed back from 129.2 wlj 6/13 - angle_coeff @angle:CW_NB_NA 70. 104.1 # " - angle_coeff @angle:CW_NS_CT 70. 124.00 # MKD synonym for CW-NA-CT - angle_coeff @angle:CW_NS_CW 70. 109.8 # MKD synonym for CW-NA-CW - angle_coeff @angle:CW_NX_C! 63. 125.2 # MKD synonym for C!-NA-CW - angle_coeff @angle:CW_NX_CW 70. 109.8 # MKD synonym for CW-NA-CW - angle_coeff @angle:CW_N~_H~ 35. 119.8 # wlj - angle_coeff @angle:CW_OA_CW 70. 107.4 # JT-R 2014/04 furan MP2/aug-cc-pVTZ was 70,106.5 wlj - angle_coeff @angle:CW_OA_NB 70. 108.9 # " - angle_coeff @angle:CW_OS_CB 70. 106.5 # wlj furan - angle_coeff @angle:CW_OS_DM 10.0 125. # wlj - angle_coeff @angle:CW_S~_CB 74. 97.0 # wlj - angle_coeff @angle:CW_S~_CW 74. 97.0 # wlj - angle_coeff @angle:CW_S~_DM 10.0 130. # wlj - angle_coeff @angle:CX_CT_CT 63.0 114.0 # jtr: HIP CA-CB-CG - angle_coeff @angle:CX_CT_HC 35.0 109.5 # jtr: HIP HB-CB-CG - angle_coeff @angle:CX_CX_NA 70. 106.3 # jtr - copy from CV-CW-NA for HIP - angle_coeff @angle:CX_NA_CR 70. 109.8 # jtr - copy from CW-NA-CR for HIP - angle_coeff @angle:CX_NA_H~ 35. 124.00 # jtr HIP - angle_coeff @angle:CY_CM_HC 35. 135.0 # wlj - angle_coeff @angle:CY_CT_HC 37.5 110.7 # " - angle_coeff @angle:CY_CW_OA 70. 116.6 # JT-R 2014/04 MP2/aug-cc-pVTZ - changed from 12.16 wlj - angle_coeff @angle:CY_CY_CA 37.5 121.3 # " - angle_coeff @angle:CY_CY_CP 37.5 121.3 # " - angle_coeff @angle:CY_CY_CT 37.5 117.2 # " - angle_coeff @angle:CY_CY_CY 30.0 83.0 # " - angle_coeff @angle:CY_CY_CZ 65. 120.0 # wlj 6/23 - angle_coeff @angle:CY_CY_C^ 63. 85.0 # " - angle_coeff @angle:CY_CY_HC 37.5 117.2 # cyclopropanes - wlj 10/97 - angle_coeff @angle:CY_CY_NT 37.5 117.2 # nev, copy from CY-CY-CT rcr HIVRT - angle_coeff @angle:CY_CY_N^ 80. 89.0 # small rings - wlj - angle_coeff @angle:CY_CY_N~ 37.5 126.0 # " - angle_coeff @angle:CY_CY_O^ 50. 90.0 # " - angle_coeff @angle:CY_CY_S~ 55. 128.0 # " - angle_coeff @angle:CY_CZ_CZ 150. 180.0 # " - angle_coeff @angle:CY_C^_O~ 80. 134.0 # " - angle_coeff @angle:CY_N^_CT 50. 126.0 # " - angle_coeff @angle:CY_N^_C^ 50. 94.0 # " - angle_coeff @angle:CY_N~_C~ 55. 128.0 # " - angle_coeff @angle:CY_N~_H~ 40. 113.0 # " - angle_coeff @angle:CY_O^_CY 60. 90.0 # " - angle_coeff @angle:CY_S~_CT 62. 94.0 # " - angle_coeff @angle:CZ_C=_HC 35. 120.0 # wlj - angle_coeff @angle:CZ_CM_HC 35. 120.0 # wlj - angle_coeff @angle:CZ_CY_HC 35. 116.0 # " - angle_coeff @angle:CZ_C~_O~ 80. 123.0 # - angle_coeff @angle:CZ_S~_CT 65. 100.0 # wlj 9/06 - angle_coeff @angle:C^_N^_CT 55. 127.0 # " - angle_coeff @angle:Cl_CM_HC 60. 114.0 # wlj - angle_coeff @angle:Cl_CT_Cl 78. 111.7 # " Tet 31, 1971 (75) - angle_coeff @angle:Cl_Si_CT 35. 110.5 # wlj - angle_coeff @angle:C|_C=_CM 70. 124.0 # wlj - angle_coeff @angle:C|_C=_CT 70. 124.0 # wlj - angle_coeff @angle:C|_C=_HC 35. 120.0 # wlj - angle_coeff @angle:C|_C|_C= 70. 124.0 # wlj - angle_coeff @angle:C|_C|_CT 70. 124.0 # wlj - angle_coeff @angle:C|_C|_CZ 70. 124.0 # wlj - angle_coeff @angle:C|_C|_C| 70. 124.0 # wlj - angle_coeff @angle:C|_C|_HC 35. 120.0 # wlj - angle_coeff @angle:C~_C2_C2 63.0 112.4 # GLU - angle_coeff @angle:C~_C2_CH 63.0 112.4 # ASP - angle_coeff @angle:C~_C2_NT 80.0 111.2 # GLY JCP 76, 1439 - angle_coeff @angle:C~_C2_N~ 80.0 110.3 # GLY WORK DONE ON 6/23/82 - angle_coeff @angle:C~_CA_CA 85. 120. # TYR(OL) - angle_coeff @angle:C~_CA_CT 70. 119.7 # wlj - angle_coeff @angle:C~_CA_HA 35. 120.0 # - angle_coeff @angle:C~_CA_NC 70. 120.0 # wlj - angle_coeff @angle:C~_CB_CB 85. 119.2 # GUA - angle_coeff @angle:C~_CB_CW 70. 130. # wlj - angle_coeff @angle:C~_CB_NB 70. 130. # GUA - angle_coeff @angle:C~_CB_NC 70. 120.0 # wlj - angle_coeff @angle:C~_CD_CD 85. 120. # TYR(OL) - angle_coeff @angle:C~_CH_C2 63.0 111.1 # AA - angle_coeff @angle:C~_CH_C3 63.0 111.1 # ALA - angle_coeff @angle:C~_CH_CH 63.0 111.1 # ILE - angle_coeff @angle:C~_CH_NT 80.0 109.7 # AA - angle_coeff @angle:C~_CH_N~ 63.0 110.1 # AA WORK DONE ON 6/23/82 - angle_coeff @angle:C~_CJ_CJ 85. 120.7 # URA - angle_coeff @angle:C~_CM_C3 85. 119.7 # THY - angle_coeff @angle:C~_CM_CJ 85. 120.7 # THY - angle_coeff @angle:C~_CM_CM 85. 120.7 # - angle_coeff @angle:C~_CM_CT 70. 119.7 # - angle_coeff @angle:C~_CM_CY 70. 119.7 # hept, copy from C -CM-CT rcr HIVRT - angle_coeff @angle:C~_CM_F~ 80. 121.5 # wlj - angle_coeff @angle:C~_CM_HA 35. 119.7 # - angle_coeff @angle:C~_CM_HC 35. 119.7 # - angle_coeff @angle:C~_CS_CW 70. 130. # wlj - angle_coeff @angle:C~_CT_Br 69. 109.8 # wlj - angle_coeff @angle:C~_CT_C2 63. 111.1 # Added DSM (from C3-CT-C ) - angle_coeff @angle:C~_CT_CT 63.0 111.1 # AA - angle_coeff @angle:C~_CT_Cl 69. 109.8 # wlj - angle_coeff @angle:C~_CT_C~ 63.0 111.1 # lac, copy from C -CT-CT rcr HIVRT - angle_coeff @angle:C~_CT_F~ 50. 109.5 # bhap, copy from CT-CT-F rcr HIVRT - angle_coeff @angle:C~_CT_HC 35. 109.5 # - angle_coeff @angle:C~_CT_N3 80.0 111.2 # Amino terminal residues - angle_coeff @angle:C~_CT_NC 63.0 110.1 # wlj - angle_coeff @angle:C~_CT_NE 70. 102.8 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:C~_CT_NT 80.0 111.2 # wlj - angle_coeff @angle:C~_CT_N~ 63.0 110.1 # AA WORK DONE ON 6/23/82 - angle_coeff @angle:C~_CT_OS 50. 109.5 # lac, copy from CT-CT-OS rcr HIVRT - angle_coeff @angle:C~_CV_CB 85. 119.2 # wlj - angle_coeff @angle:C~_CV_NB 70. 130. # GUA - angle_coeff @angle:C~_CW_CS 85. 120. # bhap, copy from C -CA-CA rcr HIVRT - angle_coeff @angle:C~_CW_NA 85. 120. # bhap, copy from C -CA-CA rcr HIVRT - angle_coeff @angle:C~_CZ_CZ 160. 180. # wlj - angle_coeff @angle:C~_CZ_NZ 150. 180. # wlj - angle_coeff @angle:C~_C~_N~ 70. 116.6 # (JP 1-5-91) SKF8 - angle_coeff @angle:C~_C~_O~ 80. 121.4 # ketone (JP 1-5-91) SKF8 - angle_coeff @angle:C~_N=_C= 70. 120.5 # imine - check - angle_coeff @angle:C~_NA_C! 70. 126.6 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C~_NA_CA 70. 125.2 # GUA - angle_coeff @angle:C~_NA_CM 70. 121.6 # copy from above for CytH+ (jtr 5-14-91) - angle_coeff @angle:C~_NA_C~ 70. 126.4 # URA - angle_coeff @angle:C~_NA_H~ 35. 116.8 # GUA,URA(2) - angle_coeff @angle:C~_NC_C= 70. 120.5 # CYT - angle_coeff @angle:C~_NC_CA 70. 120.5 # CYT - angle_coeff @angle:C~_NC_CT 70. 120.5 # imine - check - angle_coeff @angle:C~_NE_C~ 70. 112.1 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:C~_NM_CT 50. 121.9 # - angle_coeff @angle:C~_NT_CT 63.0 111.1 # bhap, copy from C -CT-CT rcr HIVRT - angle_coeff @angle:C~_NZ_NZ 100. 180.0 # wlj diazo - angle_coeff @angle:C~_N~_C2 50. 121.9 # PRO(OL) - angle_coeff @angle:C~_N~_C3 50. 121.9 # TEST!!!!!!!! - angle_coeff @angle:C~_N~_CA 50. 121.9 # wlj - angle_coeff @angle:C~_N~_CH 50. 121.9 # AA(OL) - angle_coeff @angle:C~_N~_CQ 70. 125.2 # wlj - angle_coeff @angle:C~_N~_CT 50. 121.9 # - angle_coeff @angle:C~_N~_C~ 70. 126.4 # wlj - angle_coeff @angle:C~_N~_DM 10.0 109.5 # wlj - angle_coeff @angle:C~_N~_H2 35. 120. # GLN,ASN ** - angle_coeff @angle:C~_N~_H~ 35. 119.8 # AA(OL) - angle_coeff @angle:C~_N~_OH 46. 115.7 # wlj - angle_coeff @angle:C~_N~_OS 70. 108.6 # " - angle_coeff @angle:C~_N~_S~ 70. 112. # wlj - angle_coeff @angle:C~_N~_Zn 20. 126. # Merz, JACS 113, 8262 (1991) - angle_coeff @angle:C~_N§_CH 70. 117.6 # URA,CYT - angle_coeff @angle:C~_N§_CJ 70. 121.6 # URA,CYT - angle_coeff @angle:C~_N§_CM 70. 121.6 # - angle_coeff @angle:C~_N§_CO 70. 117.6 # jtr 12/11/01 - angle_coeff @angle:C~_N§_CT 70. 117.6 # - angle_coeff @angle:C~_N§_H~ 35. 119.2 # - angle_coeff @angle:C~_OH_HO 35. 113.0 # TYR(PHENOL) HARMONY MEOH - angle_coeff @angle:C~_OS_C2 83. 116.9 # - angle_coeff @angle:C~_OS_C3 83. 116.9 # - angle_coeff @angle:C~_OS_CA 83. 116.9 # wlj - angle_coeff @angle:C~_OS_CH 83. 116.9 # from FK506 C -OS-CZ for SKF8 - angle_coeff @angle:C~_OS_CT 83. 116.9 # " - angle_coeff @angle:C~_O~_DM 35. 113.0 # - angle_coeff @angle:C°_CM_CA 80. 122.0 # wlj 9/06 - angle_coeff @angle:C°_CM_CT 80. 122.0 # wlj 9/06 - angle_coeff @angle:C°_CM_F~ 80. 125.0 # wlj 9/06 - angle_coeff @angle:C°_CM_HC 40. 121.0 # wlj 9/06 - angle_coeff @angle:D3_D3_D3 33. 120.00 # JZV - angle_coeff @angle:D3_D3_DM 33. 120.00 # JZV - angle_coeff @angle:D3_DM_D3 33. 109.47 # JZV - angle_coeff @angle:DM_Br_DM 33. 109.47 # wlj - angle_coeff @angle:DM_C=_C= 2. 90.0 # wlj - angle_coeff @angle:DM_C=_CM 2. 90.0 # wlj - angle_coeff @angle:DM_C=_HC 10. 90.0 # wlj - angle_coeff @angle:DM_CM_C= 2. 90.0 # wlj - angle_coeff @angle:DM_CM_CM 2. 90.0 # wlj - angle_coeff @angle:DM_CM_HC 10. 90.0 # wlj - angle_coeff @angle:DM_CZ_CA 5. 90.0 # wlj - angle_coeff @angle:DM_CZ_CZ 5. 90.0 # wlj - angle_coeff @angle:DM_CZ_HC 5. 90.0 # wlj - angle_coeff @angle:DM_Cl_DM 33. 109.47 # wlj - angle_coeff @angle:DM_D3_DM 33. 120.00 # JZV - angle_coeff @angle:DM_DM_Br 10. 180.0 # wlj - angle_coeff @angle:DM_DM_Cl 10. 180.0 # wlj - angle_coeff @angle:DM_DM_D3 33. 109.47 # JZV - angle_coeff @angle:DM_DM_DM 33. 109.47 # wlj - angle_coeff @angle:DM_DM_F~ 10. 180.0 # wlj - angle_coeff @angle:DM_DM_I~ 10. 180.0 # wlj - angle_coeff @angle:DM_F~_DM 33. 109.47 # wlj - angle_coeff @angle:DM_HA_DM 33. 109.47 # wlj - angle_coeff @angle:DM_HC_DM 33. 109.47 # wlj - angle_coeff @angle:DM_HC_HC 0. 109.47 # wlj - angle_coeff @angle:DM_HO_DM 33. 109.47 # wlj - angle_coeff @angle:DM_HS_DM 33. 109.47 # wlj - angle_coeff @angle:DM_H~_DM 33. 109.47 # wlj - angle_coeff @angle:DM_H~_NT 10. 109.5 # wlj - angle_coeff @angle:DM_I~_DM 33. 109.47 # wlj - angle_coeff @angle:DM_N3_CA 10.0 100. # wlj - angle_coeff @angle:DM_N3_CR 10.0 100. # wlj - angle_coeff @angle:DM_N3_CT 10.0 100. # wlj - angle_coeff @angle:DM_NT_H~ 10.0 100. # wlj - angle_coeff @angle:DM_N~_H~ 10.0 100. # wlj - angle_coeff @angle:DM_OH_DM 5. 109.47 # wlj - angle_coeff @angle:DM_ON_DM 10.0 109.5 # wlj - angle_coeff @angle:DM_OS_DM 5. 109.47 # wlj - angle_coeff @angle:DM_O~_DM 10. 117.0 # - angle_coeff @angle:DM_SH_DM 5. 109.47 # wlj - angle_coeff @angle:DM_S~_DM 5. 109.47 # wlj - angle_coeff @angle:F~_CF_F~ 77. 109.1 # wlj - angle_coeff @angle:F~_CM_F~ 80. 108.0 # wlj - angle_coeff @angle:F~_CM_HC 50. 112.0 # wlj - angle_coeff @angle:F~_CT_F~ 77. 109.1 # PAK F-CT-F (emd 5-09-94) - angle_coeff @angle:F~_C~_CT 80. 111.0 # wlj - angle_coeff @angle:F~_C~_O~ 80. 121.0 # wlj - angle_coeff @angle:F~_Si_CT 35. 110.5 # wlj - angle_coeff @angle:H2_N2_H2 35. 120. # ADE,CYT,GUA,GLN,ASN,ARG - angle_coeff @angle:H3_N2_H3 35. 120. # ADE,CYT,GUA,GLN,ASN,ARG - angle_coeff @angle:H3_N3_H3 35. 109.5 # LYS - angle_coeff @angle:H3_N~_H3 35. 120. # ADE,CYT,GUA,GLN,ASN ** - angle_coeff @angle:H4_CW_NA 35. 120.0 # - angle_coeff @angle:H5_CQ_NC 35. 115.45 # - angle_coeff @angle:HA_CA_CW 35. 126.9 # wlj - pyrrole - angle_coeff @angle:HA_CA_DM 2.0 90. # dummy - angle_coeff @angle:HA_CA_NA 35. 120.0 # - angle_coeff @angle:HA_CA_NB 35. 119.1 # Added DSM (from HC-CM-NA) - angle_coeff @angle:HA_CK_NA 35. 120.0 # wlj - angle_coeff @angle:HA_CK_NB 35. 120.0 # wlj - angle_coeff @angle:HA_CK_N§ 35. 120.0 # - angle_coeff @angle:HA_CM_NA 35. 120.0 # - angle_coeff @angle:HA_CQ_NC 35. 115.45 # - angle_coeff @angle:HA_CR_NA 35. 120.0 # - angle_coeff @angle:HA_CR_NB 35. 120.0 # - angle_coeff @angle:HA_CR_OA 35. 117.0 # " - angle_coeff @angle:HA_CS_CU 35. 128.5 # MKD MP2(full)/6-311G(d,p) - new pyrazole - angle_coeff @angle:HA_CU_CS 35. 129.2 # MKD MP2(full)/6-311G(d,p) - new pyrazole - angle_coeff @angle:HA_CV_CW 35. 128.2 # wlj - angle_coeff @angle:HA_CV_NB 35. 121.7 # wlj 6/13 - angle_coeff @angle:HA_CW_C= 35. 130.7 # wlj - angle_coeff @angle:HA_CW_CA 35. 130.7 # wlj - angle_coeff @angle:HA_CW_CV 35. 132.0 # wlj - imidazole & triazole - angle_coeff @angle:HA_CW_NA 35. 121.6 # wlj - angle_coeff @angle:HA_CX_CX 35. 130.7 # jtr - copy from HA-CW-CV for HIP - angle_coeff @angle:HA_CX_NA 35. 120.0 # jtr: HIP HD2-CD2-NE2 - angle_coeff @angle:HC_C=_C! 35. 119.9 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:HC_C=_CW 35. 122.0 # wlj - angle_coeff @angle:HC_CM_HC 35. 117.0 # wlj - angle_coeff @angle:HC_CM_NA 35. 119.1 # copy from above for CytH+ (jtr 5-14-91) - angle_coeff @angle:HC_CM_N§ 35. 119.1 # - angle_coeff @angle:HC_CO_HC 33. 109.5 # " : HC-CT-HC - wd 6/95 - angle_coeff @angle:HC_CO_N§ 35. 109.5 # - angle_coeff @angle:HC_CS_CB 35. 126.8 # - angle_coeff @angle:HC_CS_CW 35. 126.8 # - angle_coeff @angle:HC_CT_Br 51. 107.6 # wlj - angle_coeff @angle:HC_CT_C+ 35.0 105.0 # wlj - angle_coeff @angle:HC_CT_C2 35. 109.5 # Added DSM (from C -CT-HC) - angle_coeff @angle:HC_CT_CQ 35. 109.5 # MKD synonym for HC-CT-CA - angle_coeff @angle:HC_CT_CU 35. 110.3 # MKD MP2(full)/6-311G(d,p) - 3-methylisoxazole - angle_coeff @angle:HC_CT_CZ 35. 108.5 # wlj - angle_coeff @angle:HC_CT_Cl 51. 107.6 # " see also JACS 121,9198 - angle_coeff @angle:HC_CT_F~ 40. 107.0 # wlj - angle_coeff @angle:HC_CT_HC 33. 107.8 # CHARMM 22 - angle_coeff @angle:HC_CT_I~ 75. 111.0 # wlj - angle_coeff @angle:HC_CT_N2 35. 109.5 # - angle_coeff @angle:HC_CT_N3 35. 109.5 # - angle_coeff @angle:HC_CT_NA 35. 109.5 # copy from above for CytH+ (jtr 5-14-91) - angle_coeff @angle:HC_CT_NC 35. 109.5 # - angle_coeff @angle:HC_CT_NE 35. 109.5 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:HC_CT_NM 35. 109.5 # - angle_coeff @angle:HC_CT_NO 35. 105.0 # wlj nitro - angle_coeff @angle:HC_CT_NT 35. 109.5 # JACS 115, 9620 (93) - angle_coeff @angle:HC_CT_NY 35. 109.5 # jtr: neutral ARG - angle_coeff @angle:HC_CT_NZ 35. 108.5 # wlj 10/04 isonitrile - angle_coeff @angle:HC_CT_N~ 35. 109.5 # - angle_coeff @angle:HC_CT_N§ 35. 109.5 # jtr (12/7/01) - angle_coeff @angle:HC_CT_OH 35. 109.5 # - angle_coeff @angle:HC_CT_OS 35.0 109.5 # SUG - angle_coeff @angle:HC_CT_P+ 41. 109.5 # " - angle_coeff @angle:HC_CT_P~ 41. 109.5 # wlj 11/95 MM3 based JACS 114, 8536 (92) - angle_coeff @angle:HC_CT_SH 35. 109.5 # - angle_coeff @angle:HC_CT_S~ 35. 109.5 # - angle_coeff @angle:HC_CY_CA 35. 114.0 # " - angle_coeff @angle:HC_CY_CP 35. 114.0 # " - angle_coeff @angle:HC_CY_CT 35. 114.3 # " - angle_coeff @angle:HC_CY_C^ 37.5 110.0 # " - angle_coeff @angle:HC_CY_HC 35. 114.3 # " - angle_coeff @angle:HC_CY_NT 35. 114.3 # nev, copy from HC-CY-CT rcr HIVRT - angle_coeff @angle:HC_CY_N^ 35. 111.0 # " - angle_coeff @angle:HC_CY_N~ 35. 108.0 # " - angle_coeff @angle:HC_CY_O^__1 37.5 114.0 # " - angle_coeff @angle:HC_CY_O^__2 37.5 117.2 # " - angle_coeff @angle:HC_CY_S~ 37.5 108.0 # " - angle_coeff @angle:HC_CZ_CZ 112. 180. # do 1/99 - JPOC, 9, 191(1996) - angle_coeff @angle:HC_C~_HC 35. 115.0 # wlj check - angle_coeff @angle:HC_C~_N~ 40. 114. # wlj - angle_coeff @angle:HC_C~_OH 40. 115. # " - angle_coeff @angle:HC_C~_OS 40. 115. # " - angle_coeff @angle:HO_OH_DM 10.0 109.47 # wlj - angle_coeff @angle:HO_OH_P~ 55.0 108.5 # SUG(OL) - angle_coeff @angle:HO_OH_Zn 100. 126. # - angle_coeff @angle:HS_SH_HS 35. 92.07 # - angle_coeff @angle:HS_SH_LP 150. 96.7 # - angle_coeff @angle:H~_N2_CR 35. 120. # MKD MP2(full)/aug-ccpVTZ - aminoimidazol - angle_coeff @angle:H~_N2_H~ 35. 120. # MKD MP2(full)/aug-ccpVTZ - aminoimidazol, changed from 113.0 - angle_coeff @angle:H~_N3_H~ 43.6 109.5 # wlj - angle_coeff @angle:H~_NE_CT 35. 123.2 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:H~_NE_C~ 35. 112.5 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:H~_NT_H~ 43.6 106.4 # wlj MM3 based - angle_coeff @angle:H~_NY_H~ 43.6 106.4 # jtr: neutral ARG - angle_coeff @angle:H~_N~_H~ 35. 120. # ADE,CYT,GUA,GLN,ASN ** - angle_coeff @angle:H~_N~_OH 35. 110.2 # wlj - angle_coeff @angle:H~_N~_SY 100.0 111.0 # - angle_coeff @angle:H~_Si_CA 30. 110.0 # wlj - angle_coeff @angle:H~_Si_CT 28. 110.5 # wlj fit to expt - angle_coeff @angle:H~_Si_H~ 33. 109.0 # wlj fit to expt - angle_coeff @angle:H~_Si_OH 35. 111.0 # wlj - angle_coeff @angle:H~_Si_OS 35. 111.0 # wlj - angle_coeff @angle:H~_Si_Si 25. 110.5 # wlj - angle_coeff @angle:I~_Si_CT 35. 110.5 # wlj - angle_coeff @angle:LP_N=_C! 150.0 120.0 # - angle_coeff @angle:LP_N=_C= 150.0 120.0 # - angle_coeff @angle:LP_N=_CA 150.0 120.0 # - angle_coeff @angle:LP_N=_CM 150.0 120.0 # - angle_coeff @angle:LP_N=_N= 150.0 120.0 # - angle_coeff @angle:LP_NB_CP 150.0 128.0 # - angle_coeff @angle:LP_NB_CR 150.0 128.0 # - angle_coeff @angle:LP_NB_CU 150.0 128.0 # - angle_coeff @angle:LP_NB_CV 150.0 128.0 # - angle_coeff @angle:LP_NB_NH 150.0 128.0 # - angle_coeff @angle:LP_NB_NS 150.0 128.0 # - angle_coeff @angle:LP_NB_NX 150.0 128.0 # - angle_coeff @angle:LP_NB_OA 150.0 128.0 # - angle_coeff @angle:LP_NB_SA 150.0 128.0 # - angle_coeff @angle:LP_NC_C! 150.0 120.0 # - angle_coeff @angle:LP_NC_C= 150.0 120.0 # - angle_coeff @angle:LP_NC_CA 150.0 120.0 # wlj 7/14 - angle_coeff @angle:LP_NC_CB 150.0 120.0 # - angle_coeff @angle:LP_NC_CM 150.0 120.0 # - angle_coeff @angle:LP_NC_CQ 150.0 120.0 # - angle_coeff @angle:LP_NC_CT 150.0 120.0 # - angle_coeff @angle:LP_NC_CZ 150.0 120.0 # - angle_coeff @angle:LP_NC_C° 150.0 120.0 # - angle_coeff @angle:LP_NC_H~ 150.0 120.0 # - angle_coeff @angle:LP_NC_NC 150.0 120.0 # - angle_coeff @angle:LP_NC_OH 150.0 120.0 # - angle_coeff @angle:LP_NC_OS 150.0 120.0 # - angle_coeff @angle:LP_NC_S~ 150.0 120.0 # - angle_coeff @angle:LP_NZ_CZ 150.0 180.0 # - angle_coeff @angle:LP_OA_CB 150.0 126.0 # - angle_coeff @angle:LP_OA_CR 150.0 126.0 # - angle_coeff @angle:LP_OA_CW 150.0 126.0 # - angle_coeff @angle:LP_OA_NB 150.0 126.0 # - angle_coeff @angle:LP_SA_CB 150.0 134.0 # - angle_coeff @angle:LP_SA_CP 150.0 134.0 # - angle_coeff @angle:LP_SA_CR 150.0 134.0 # - angle_coeff @angle:LP_SA_NB 150.0 134.0 # - angle_coeff @angle:LP_SH_LP 10. 160.0 # - angle_coeff @angle:LP_S~_LP 10. 160.0 # - angle_coeff @angle:LP_S~_S~ 150. 96.7 # - angle_coeff @angle:N2_CA_N2 70. 120. # ARG(OL) - angle_coeff @angle:N2_CA_NA 70. 116.0 # GUA - angle_coeff @angle:N2_CA_NC 70. 119.3 # ADE,GUA - angle_coeff @angle:N2_CQ_NC 70. 119.3 # wlj - angle_coeff @angle:N2_CQ_N~ 70. 116.0 # wlj - angle_coeff @angle:N2_CR_NA 70. 126.65 # MKD MP2(full)/aug-ccpVTZ - aminoimidazol - angle_coeff @angle:N2_CZ_NZ 150. 180. # wlj - angle_coeff @angle:N=_C=_HC 35. 120.0 # wlj imine check - angle_coeff @angle:N=_C~_HC 35. 116.0 # wlj imine - check - angle_coeff @angle:NA_C!_CA 63. 119.8 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:NA_C!_NA 63. 115.7 # MKD MP2(full)/6-311G(d,p) new only give NA-C!-NX in paper? - angle_coeff @angle:NA_C!_NC 63. 116.2 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:NA_CA_NB 70. 123.3 # Added DSM (from NA-CA-NC) - angle_coeff @angle:NA_CA_NC 70. 123.3 # GUA - angle_coeff @angle:NA_CB_CS 70. 107.7 # wlj/ah - angle_coeff @angle:NA_CB_NC 70. 126.2 # wlj - angle_coeff @angle:NA_CK_H5 35. 123.05 # - angle_coeff @angle:NA_CK_NB 70. 113.9 # wlj - angle_coeff @angle:NA_CM_CT 70. 120. # hept, copy from PHE(OL) rcr HIVRT - angle_coeff @angle:NA_CM_H4 35. 119.1 # - angle_coeff @angle:NA_CM_NC 70. 123.3 # GUA - angle_coeff @angle:NA_CM_N~ 70. 120.0 # wlj - angle_coeff @angle:NA_CM_OS 70. 120. # hept, copy from CA-CA-OS rcr HIVRT - angle_coeff @angle:NA_CP_NA 70. 110.75 # HISP(OL) - angle_coeff @angle:NA_CP_NB 70. 111.6 # HIS(OL) - angle_coeff @angle:NA_CR_CA 70. 125.0 # wlj - angle_coeff @angle:NA_CR_CT 70. 125.0 # wlj - angle_coeff @angle:NA_CR_NA 70. 106.7 # MKD MP2(full)/aug-ccpVTZ - aminoimidazol,HIP - angle_coeff @angle:NA_CR_NB__1 70. 110.5 # MKD MP2(full)/6-311G(d,p) changed from 120.0 - angle_coeff @angle:NA_CR_NB__2 70. 114.0 # wlj ai purine 6/14 - angle_coeff @angle:NA_CR_NB__3 70. 110.5 # MKD MP2(full)/6-311G(d,p) changed from 120.0 - angle_coeff @angle:NA_CR_NC 70. 126.2 # wlj - angle_coeff @angle:NA_CR_SY 70. 120. # wlj - angle_coeff @angle:NA_CT_C~ 63. 109.6 # MKD MP2/6-311G(d,p) - angle_coeff @angle:NA_CW_CS 70. 107.7 # wlj/nm - angle_coeff @angle:NA_CW_NT 60. 121.5 # JT-R 2014/04 amino pyrrole MP2/aug-cc-pVTZ - angle_coeff @angle:NA_CW_OH 65. 122.0 # JT-R 2014/04 hydroxy pyrrole MP2/aug-cc-pVTZ - angle_coeff @angle:NA_CW_OS 60. 120.0 # JT-R 2014/04 methoxy pyrrole MP2/aug-cc-pVTZ - angle_coeff @angle:NA_CW_SH 65. 122.0 # JT-R 2014/04 thiol pyrrole MP2/aug-cc-pVTZ - angle_coeff @angle:NA_CW_S~ 65. 122.0 # JT-R 2014/04 thiomethyl pyrrole MP2/aug-cc-pVTZ - angle_coeff @angle:NA_C~_NA 70. 118.6 # copy from above for CytH+ (jtr 5-14-91) - angle_coeff @angle:NA_C~_O~ 80. 120.6 # URA(2),GUA - angle_coeff @angle:NA_NB_DM 10.0 125. # wlj - angle_coeff @angle:NB_CB_N~ 70. 126.2 # wlj - angle_coeff @angle:NB_CK_H5 35. 123.05 # - angle_coeff @angle:NB_CR_CT 70. 125.0 # wlj - angle_coeff @angle:NB_CR_NB 70. 112.2 # MKD MP2(full)/6-311++G(d,p) - negatively charged tetrazole - angle_coeff @angle:NB_CR_NT 70. 126.1 # wlj - angle_coeff @angle:NB_CR_N~ 70. 126.2 # wlj - angle_coeff @angle:NB_CR_OA 70. 115.0 # JT-R oxatriazoles - angle_coeff @angle:NB_CR_OS 70. 115.0 # " - angle_coeff @angle:NB_CR_SA 70. 115.0 # " - angle_coeff @angle:NB_CR_SY 70. 120. # wlj - angle_coeff @angle:NB_CR_S~__1 70. 113.6 # wlj - angle_coeff @angle:NB_CR_S~__2 70. 115.0 # " - angle_coeff @angle:NB_CR_S~__3 70. 113.6 # wlj - angle_coeff @angle:NB_CU_CS 70. 111.9 # " - angle_coeff @angle:NB_CU_CT 70. 118.9 # " - angle_coeff @angle:NB_CU_CZ 70. 118.9 # - angle_coeff @angle:NB_CU_HA 35. 118.9 # " - angle_coeff @angle:NB_CV_CT 70. 124.5 # wlj - angle_coeff @angle:NB_CW_CS 70. 111.9 # " - angle_coeff @angle:NB_CW_CT 70. 118.9 # " - angle_coeff @angle:NB_NA_CA 70. 118.4 # " - angle_coeff @angle:NB_NA_CT 70. 118.4 # " - angle_coeff @angle:NB_NA_CW__1 56. 113.1 # " - angle_coeff @angle:NB_NA_CW__2 56. 111.4 # wlj 6/13 - angle_coeff @angle:NB_NA_H~ 56. 119.3 # " wlj 6/13 - angle_coeff @angle:NB_NB_DM 10.0 125. # wlj - angle_coeff @angle:NB_NB_NA 70. 107.0 # wlj 6/13 - angle_coeff @angle:NB_NB_NB 70. 109.4 # MKD MP2(full)/6-311++G(d,p) - negatively charged tetrazole - angle_coeff @angle:NB_NB_OA 70. 110.0 # JT-R oxatriazoles - angle_coeff @angle:NB_NB_SA 70. 114.0 # JT-R thiatriazole - angle_coeff @angle:NB_NX_CW 56. 113.1 # MKD synonym for NB-NA-CW - angle_coeff @angle:NB_OA_CR 70. 101.3 # JT-R oxatriazoles - angle_coeff @angle:NB_OA_NB 70. 103.4 # JT-R oxatriazole - angle_coeff @angle:NB_OS_CR 70. 101.3 # JT-R oxatriazoles - angle_coeff @angle:NB_OS_DM 10.0 125. # wlj - angle_coeff @angle:NB_SA_NB 70. 87.6 # JT-R thiatriazole - angle_coeff @angle:NB_S~_DM 10.0 130. # wlj - angle_coeff @angle:NC_C!_NC 70. 126.3 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:NC_CA_CT 70. 116.0 # wlj - angle_coeff @angle:NC_CA_CY 70. 116.0 # copy of above for cpr-pyridine JT-R 2014/04 - angle_coeff @angle:NC_CA_Cl 75. 120.0 # nev, copy from CA-CA-Cl rcr HIVRT - angle_coeff @angle:NC_CA_HA 35. 116.0 # wlj 12/96 based on pyridine - angle_coeff @angle:NC_CA_NT 70. 116.0 # nev, copy from NC-CA-CT rcr HIVRT - angle_coeff @angle:NC_CA_NY 70. 124.1 # jtr: neutral ARG - angle_coeff @angle:NC_CA_N~ 70. 118.0 # wlj 6/14 ai - angle_coeff @angle:NC_CA_OH 70. 120. # wlj - angle_coeff @angle:NC_CA_OS 70. 120.0 # MKD MP2(full)/6-311G(d,p) - angle_coeff @angle:NC_CA_SH 70. 117.0 # JT-R 2014/04 thiol pyridine MP2/aug-cc-pVTZ - angle_coeff @angle:NC_CA_S~ 70. 117.0 # JT-R 2014/04 thiomethyl pyridine MP2/aug-cc-pVTZ - angle_coeff @angle:NC_CI_NC 70. 129.1 # ADE - angle_coeff @angle:NC_CM_N~ 70. 118.0 # wlj 6/14 ai - angle_coeff @angle:NC_CQ_CT 70. 115.5 # wlj - angle_coeff @angle:NC_CQ_NC 70. 129.1 # - angle_coeff @angle:NC_C~_HC__1 35. 122.0 # wlj - angle_coeff @angle:NC_C~_HC__2 35. 116.0 # wlj imine - check - angle_coeff @angle:NC_C~_NA 70. 118.6 # - angle_coeff @angle:NC_C~_O~ 80. 122.5 # CYT - angle_coeff @angle:NC_NZ_NZ 100. 180.0 # wlj azide - angle_coeff @angle:NE_C~_NE 70. 105.8 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:NM_C~_O~ 80. 122.9 # - angle_coeff @angle:NO_ON_DM 10.0 109.5 # wlj - angle_coeff @angle:NS_CT_HC 35. 109.5 # MKD synonym for HC-CT-NA - angle_coeff @angle:NS_CW_HA 35. 121.6 # MKD synonym for NA-CW-HA - angle_coeff @angle:NT_CT_S~ 50. 114.7 # nev, copy from CT-CT-S rcr HIVRT - angle_coeff @angle:NT_C~_CT 70. 116.0 # nev, copy from CT-C -CT rcr HIVRT - angle_coeff @angle:NT_C~_CW 70. 116.0 # bhap, copy from CT-C -CT rcr HIVRT - angle_coeff @angle:NT_C~_O~ 80. 120.4 # nev, copy from CT-C -O rcr HIVRT - angle_coeff @angle:NT_NT_H~ 35.0 106.0 # wlj 1/14 - angle_coeff @angle:NT_SY_CT 62.0 102.0 # nev, copy from CT-SY-CT rcr HIVRT - angle_coeff @angle:NX_C!_CA 63. 119.8 # MKD synonym for NA-C!-CA - angle_coeff @angle:NX_C!_NA 63. 115.7 # MKD synonym for NA-C!-NA - angle_coeff @angle:NX_C!_NC 63. 116.2 # MKD synonym for NA-C!-NC - angle_coeff @angle:NX_CW_CS 70. 107.7 # MKD synonym for NA-CW-CS - angle_coeff @angle:NX_CW_HA 35. 121.6 # MKD synonym for HA-CW-NA - angle_coeff @angle:NY_CA_NY 70. 111.8 # jtr: neutral ARG - angle_coeff @angle:NZ_CZ_DM 10.0 90.0 # wlj - angle_coeff @angle:N^_CT_CT 80. 110.0 # " - angle_coeff @angle:N^_CT_C~ 80. 113.0 # " - angle_coeff @angle:N^_CT_HC 35. 109.5 # " - angle_coeff @angle:N^_CY_S~ 55. 109.0 # " - angle_coeff @angle:N^_C^_CY 70. 91.0 # " - angle_coeff @angle:N^_C^_O~ 80. 134.0 # " - angle_coeff @angle:N~_C=_NA 70. 116.0 # GUA - angle_coeff @angle:N~_C=_NC 70. 119.3 # ADE,GUA - angle_coeff @angle:N~_CA_HA 35. 119.1 # wlj - angle_coeff @angle:N~_CQ_NC 70. 123.3 # wlj - angle_coeff @angle:N~_CT_C2 80. 109.7 # Added DSM (from N -CT-C3) - angle_coeff @angle:N~_CT_OS 50. 109.5 # lac, copy from CT-CT-OS rcr HIVRT - angle_coeff @angle:N~_CY_C^ 70. 117.0 # " - angle_coeff @angle:N~_C~_N~ 70. 114.2 # copy from above for Urea (jtr 5-14-91) - angle_coeff @angle:N~_C~_O~ 80. 122.9 # AA(OL) - angle_coeff @angle:N~_C~_S= 70. 127.0 # wlj mod 9/08 - angle_coeff @angle:N~_OH_HO 49. 105.4 # wlj - angle_coeff @angle:N~_OS_CB 70. 104.5 # " - angle_coeff @angle:N~_SY_CA 100. 103.0 # - angle_coeff @angle:N~_SY_CT 100.0 103.0 # - angle_coeff @angle:N~_Zn_N~ 20. 109.5 # - angle_coeff @angle:N~_Zn_O~ 20. 109.5 # - angle_coeff @angle:N§_CB_NC 70. 126.2 # GUA,ADE - angle_coeff @angle:N§_CE_NB 70. 113.9 # ADE,GUA - angle_coeff @angle:N§_CH_OS 80.0 109.5 # SUG - angle_coeff @angle:N§_CK_H5 35. 123.05 # - angle_coeff @angle:N§_CK_NB 70. 113.9 # - angle_coeff @angle:N§_CM_CT 70. 120. # hept, copy from PHE(OL) rcr HIVRT - angle_coeff @angle:N§_CM_H4 35. 119.1 # jtr 12/11/01 - angle_coeff @angle:N§_CM_OS 70. 120. # hept, copy from CA-CA-OS rcr HIVRT - angle_coeff @angle:N§_CO_OS 50. 109.5 # jtr (12/7/01) - angle_coeff @angle:N§_CT_OS 50. 109.5 # - angle_coeff @angle:N§_C~_NA 70. 115.4 # URA - angle_coeff @angle:N§_C~_NC 70. 118.6 # CYT - angle_coeff @angle:N§_C~_O~ 80. 120.9 # URA,CYT - angle_coeff @angle:O2_C~_O2 80. 126.0 # GLU(OL) SCH JPC 79,2379 - angle_coeff @angle:O2_P~_O2 140.0 119.9 # SUG(OL) - angle_coeff @angle:O2_P~_OH 45.0 108.23 # SUG(OL) - angle_coeff @angle:O2_P~_OS 100.0 108.23 # SUG(OL) - angle_coeff @angle:OA_CW_C= 60. 117.1 # JT-R 2014/04 furan MP2/aug-cc-pVTZ - angle_coeff @angle:OA_CW_CM 60. 117.1 # JT-R 2014/04 furan MP2/aug-cc-pVTZ - angle_coeff @angle:OA_CW_CS 70. 109.8 # JT-R 2014/04 furan MP2/aug-cc-pVTZ was using 70,110.6 wlj - angle_coeff @angle:OA_CW_HA 35. 113.4 # wlj furan - angle_coeff @angle:OA_CW_NT 60. 116.8 # JT-R 2014/04 furan MP2/aug-cc-pVTZ - angle_coeff @angle:OA_CW_OH 60. 115.0 # JT-R 2014/04 furan MP2/aug-cc-pVTZ - angle_coeff @angle:OA_CW_OS 60. 115.9 # JT-R 2014/04 furan MP2/aug-cc-pVTZ - angle_coeff @angle:OA_CW_SH 60. 116.3 # JT-R 2014/04 furan MP2/aug-cc-pVTZ - angle_coeff @angle:OA_CW_S~ 60. 116.8 # JT-R 2014/04 furan MP2/aug-cc-pVTZ - angle_coeff @angle:OH_CO_HC 35.0 109.5 # " : HC-CT-OS - wd 6/95 Glucose - angle_coeff @angle:OH_CP_CS 65. 127.7 # JT-R 2014/04 hydroxy thiophene MP2/aug-cc-pVTZ was using 70,120.0 wlj - angle_coeff @angle:OH_CW_CS 65. 130.0 # JT-R 2014/04 hydroxy pyrrole MP2/aug-cc-pVTZ was using 70,120.0 wlj - angle_coeff @angle:OH_HO_DM 10.0 109.47 # wlj - angle_coeff @angle:OH_P~_OH 45.0 102.6 # SUG(OL) - angle_coeff @angle:OH_P~_OS 45.0 102.6 # SUG(OL) - angle_coeff @angle:OH_SY_CA 75.0 96.4 # - angle_coeff @angle:OH_SY_CT 75.0 96.4 # - angle_coeff @angle:ON_NO_ON 80. 125.0 # wlj nitro - angle_coeff @angle:ON_N~_ON 80. 120.0 # wlj nitrate anion - angle_coeff @angle:OS_B~_OS 92.6 104.5 # wlj - temp borate B3LYP - angle_coeff @angle:OS_CB_CB 70. 110.6 # wlj - angle_coeff @angle:OS_CM_HC 35. 114.5 # - angle_coeff @angle:OS_CO_CT 50. 109.5 # hexopyranoses : CT-CT-OS - wd 3/95 Glucose - angle_coeff @angle:OS_CO_HC 35.0 109.5 # " : HC-CT-OS - wd 6/95 Glucose - angle_coeff @angle:OS_CO_OH 92.6 111.55 # Ha,CarbRes 180,207(88)Merz,JCC 15,1019 (94) - angle_coeff @angle:OS_CO_OS 92.6 111.55 # ACETAL - wlj 2/93 - angle_coeff @angle:OS_CW_C= 70. 110.0 # wlj furan - angle_coeff @angle:OS_CW_CS 60. 130.0 # JT-R 2014/04 methoxy pyrrole MP2/aug-cc-pVTZ was using 70,110.6 wlj - angle_coeff @angle:OS_C~_CA 81. 111.4 # wlj - angle_coeff @angle:OS_C~_CT 81. 111.4 # " - angle_coeff @angle:OS_C~_N~ 81. 111.4 # bhap, copy from OS-C -CT rcr HIVRT - angle_coeff @angle:OS_P~_OS 45.0 102.6 # SUG(OL) - angle_coeff @angle:OS_SY_F~ 62.0 107.0 # - angle_coeff @angle:OS_SY_OY 62.0 107.0 # - angle_coeff @angle:OS_Si_OS 60. 110.0 # wlj - angle_coeff @angle:OU_U~_OU 150.0 180.0 # J Phys Chem 97, 5685 (1993) - angle_coeff @angle:OY_SY_CA 74. 107.2 # - angle_coeff @angle:OY_SY_CT 74.0 108.9 # - angle_coeff @angle:OY_SY_F~ 62.0 106.2 # wlj 9/19 - angle_coeff @angle:OY_SY_NT 74.0 108.9 # nev, copy from OY-SY-CT rcr HIVRT - angle_coeff @angle:OY_SY_N~ 120.0 107.0 # - angle_coeff @angle:OY_SY_OH 74.0 108.7 # - angle_coeff @angle:OY_SY_OY__1 104.0 123.0 # wlj 9/19 from MeSO2F - angle_coeff @angle:OY_SY_OY__2 104.0 119.0 # - angle_coeff @angle:OY_SZ_CT 74.0 107.0 # - angle_coeff @angle:OY_SZ_DM 10.0 90. # dummy - angle_coeff @angle:O~_C~_Br 75. 119.0 # wlj - angle_coeff @angle:O~_C~_Cl 75. 119.0 # wlj - angle_coeff @angle:O~_C~_HC 35. 123.0 # wlj - angle_coeff @angle:O~_C~_NE 70. 127.5 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:O~_C~_O2 80. 126.0 # adk - angle_coeff @angle:O~_C~_OH 80. 121.0 # RCOOH wlj 2/15/95 - angle_coeff @angle:O~_C~_OS 83. 123.4 # J.Comp.Chem.1990,11,1181 for SKF8 - angle_coeff @angle:O~_C~_O~ 80. 126.0 # COO- terminal residues - angle_coeff @angle:O~_C°_O~ 160. 180. # wlj 1/23 fro CO2 - check - angle_coeff @angle:O~_P~_OH 100.0 108.23 # SUG(OL) - angle_coeff @angle:O~_P~_OS 100.0 108.23 # SUG(OL) - angle_coeff @angle:P~_CA_CA 85. 119.4 # - angle_coeff @angle:P~_OS_P~ 100. 120.5 # - angle_coeff @angle:S=_C~_HC 35. 127.0 # wlj - angle_coeff @angle:SA_CP_C! 63. 121.7 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:SA_CP_C= 70. 121.4 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_CM 70. 121.4 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_CS 70. 111.0 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:SA_CP_CT 70. 121.4 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_CV 70. 111.0 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:SA_CP_CY 70. 121.1 # JT-R 2014/04 cyclopropyl thiophene MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_HA 35. 120.0 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:SA_CP_NT 70. 120.8 # JT-R 2014/04 amino thiophene MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_OH 70. 120.3 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_OS 60. 120.3 # JT-R 2014/04 methoxy thiophene MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_SH 65. 121.6 # JT-R 2014/04 thiophene thiol MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_S~ 65. 121.6 # JT-R 2014/04 thiophene thioethers MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CR_HA 35. 125.0 # wlj 12/07 - angle_coeff @angle:SA_CW_CT 70. 125.0 # wlj 1/09 - angle_coeff @angle:SH_CW_CS 65. 130.0 # JT-R 2014/04 thiol pyrrole MP2/aug-cc-pVTZ was using 70,120.0 wlj - angle_coeff @angle:SH_HS_DM 10.0 109.47 # wlj - angle_coeff @angle:SY_CA_CA 85. 119.4 # - angle_coeff @angle:SY_CT_F~ 50. 109.5 # bhap, copy from CT-CT-F rcr HIVRT - angle_coeff @angle:SY_CT_HC 35.0 109.5 # - angle_coeff @angle:SY_NT_H~ 35.0 115.0 # bhap, adjusted from CT-NT-H rcr HIVRT - angle_coeff @angle:SY_N~_CT 50. 120.0 # - angle_coeff @angle:SY_OH_HO 74.0 110.0 # - angle_coeff @angle:SZ_CT_HC 35.0 109.5 # - angle_coeff @angle:Si_CT_HC 35. 110.9 # wlj fit to expt - angle_coeff @angle:Si_OH_HO 40. 117.0 # wlj - angle_coeff @angle:Si_OS_Si 20. 145.0 # wlj - angle_coeff @angle:S~_CA_CA 85. 119.4 # thioanisole copy from SY-CA-CA rcr HIVRT - angle_coeff @angle:S~_CB_CB 70. 111.0 # wlj - angle_coeff @angle:S~_CM_CM 85. 119.4 # hept, copy from SY-CA-CA rcr HIVRT - angle_coeff @angle:S~_CM_NA 85. 119.4 # hept, copy from SY-CA-CA rcr HIVRT - angle_coeff @angle:S~_CM_N§ 85. 119.4 # hept, copy from SY-CA-CA rcr HIVRT - angle_coeff @angle:S~_CR_CT 70. 125.0 # wlj 1/09 - angle_coeff @angle:S~_CR_NT 70. 120.2 # wlj - angle_coeff @angle:S~_CR_N~ 70. 125.0 # wlj 12/07 - angle_coeff @angle:S~_CW_CS 65. 130.0 # JT-R 2014/04 thiomethyl pyrrole MP2/aug-cc-pVTZ was 70,111.0 wlj - angle_coeff @angle:S~_CW_CV 70. 111.0 # wlj - angle_coeff @angle:S~_CW_HA 35. 125.0 # wlj 12/07 - angle_coeff @angle:S~_CW_N~ 70. 125.0 # wlj 12/07 - angle_coeff @angle:S~_CZ_CZ 140. 180. # wlj 9/06 - angle_coeff @angle:YC_CY_CY 30.0 79.2 # " - angle_coeff @angle:tipH_tipO_tipH 55.00 104.52 # TIP3/4/5P/F H-O-H - angle_coeff @angle:spcH_spcO_spcH 55.00 109.47 # SPC-SPC/E H-O-H - angle_coeff @angle:opcH_opcO_opcH 55.00 103.6 # OPC H-O-H - } # (end of angle_coeffs) - - write_once("Data Angles By Type") { - @angle:C£_C2_CH @atom:*_b*_aC**_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C£_CB_CA @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C£_CB_CC @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCC*_d*_i* - @angle:C£_CB_CD @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCD*_d*_i* - @angle:C£_CB_CN @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCN*_d*_i* - @angle:C£_CC_NA @atom:*_b*_aC**_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:C£_CG_NA @atom:*_b*_aC**_d*_i* @atom:*_b*_aCG*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:C£_CT_CT @atom:*_b*_aC**_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C£_CT_HC @atom:*_b*_aC**_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C2_C£_CB @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:C2_C£_CC @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCC*_d*_i* - @angle:C2_C£_CG @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCG*_d*_i* - @angle:C2_C£_CW @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CB_C£_CG @atom:*_b*_aCB*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCG*_d*_i* - @angle:CB_C£_CT @atom:*_b*_aCB*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CB_C£_CW @atom:*_b*_aCB*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CT_C£_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:HC_C£_CB @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:HC_C£_CW @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:Br_CM_HC @atom:*_b*_aBr*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:Br_CT_Br @atom:*_b*_aBr*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:Br_Si_CT @atom:*_b*_aBr*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:B~_OS_CT @atom:*_b*_aB~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C!_C!_NA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:C!_C!_NC @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:C!_C=_C= @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:C!_C=_HA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:C!_CA_C! @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:C!_CA_HA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:C!_CA_NC @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:C!_CA_OH @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:C!_CB_CB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:C!_CR_NA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:C!_CR_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:C!_CR_OS @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C!_CV_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:C!_CW_NA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:C!_CW_NS @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNS*_d*_i* - @angle:C!_CW_OS @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C!_NA_CW @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:C!_NA_H~ @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:C!_NA_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:C!_NC_DM @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:C!_NC_NC @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:C!_NE_C~ @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:C!_NX_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNX*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:C!_N~_S~ @atom:*_b*_aC!*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:C2_C2_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C2_C2_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C2_C2_CA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C2_C2_CH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C2_C2_CO @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCO*_d*_i* - @angle:C2_C2_F~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:C2_C2_N2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN2*_d*_i* - @angle:C2_C2_N3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN3*_d*_i* - @angle:C2_C2_NT @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:C2_C2_N~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:C2_C2_OH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:C2_C2_OS @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C2_C2_S~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:C2_C7_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C2_C7_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C2_C8_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C2_C8_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C2_C8_CH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C2_CA_CA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C2_CA_CB @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:C2_CA_CD @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCD*_d*_i* - @angle:C2_CC_CF @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCF*_d*_i* - @angle:C2_CC_CG @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCG*_d*_i* - @angle:C2_CC_CV @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:C2_CC_CW @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:C2_CC_NA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:C2_CC_NB @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:C2_CD_CD @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCD*_d*_i* - @angle:C2_CH_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C2_CH_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C2_CH_CA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C2_CH_CH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C2_CH_NT @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:C2_CH_N~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:C2_CH_N§ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:C2_CH_OH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:C2_CH_OS @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C2_CO_OS @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C2_CS_CC @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCC*_d*_i* - @angle:C2_CS_CG @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCG*_d*_i* - @angle:C2_CS_CW @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:C2_CT_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C2_CT_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C2_CT_NT @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:C2_C~_N~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:C2_C~_O2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* - @angle:C2_C~_O~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:C2_N2_CA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C2_N2_H2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH2*_d*_i* - @angle:C2_N2_H3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH3*_d*_i* - @angle:C2_N3_H3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aH3*_d*_i* - @angle:C2_NT_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC2*_d*_i* - 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@angle:C2_SH_LP @atom:*_b*_aC2*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aLP*_d*_i* - @angle:C2_S~_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C2_S~_LP @atom:*_b*_aC2*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aLP*_d*_i* - @angle:C2_S~_S~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:C3_C2_C3 @atom:*_b*_aC3*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C3_C2_CH @atom:*_b*_aC3*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C3_C2_CO @atom:*_b*_aC3*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCO*_d*_i* - @angle:C3_C2_CT @atom:*_b*_aC3*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C3_C2_NT @atom:*_b*_aC3*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:C3_C2_OH @atom:*_b*_aC3*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:C3_C2_OS @atom:*_b*_aC3*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C3_C7_C3 @atom:*_b*_aC3*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC3*_d*_i* - 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@angle:C9_C8_CH @atom:*_b*_aC9*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C9_C8_CT @atom:*_b*_aC9*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C9_C8_SY @atom:*_b*_aC9*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aSY*_d*_i* - @angle:C=_C!_C! @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:C=_C!_CR @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:C=_C!_CS @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:C=_C!_CW @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:C=_C!_NA @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:C=_C!_NX @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNX*_d*_i* - @angle:C=_C=_CT @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C=_C=_HA @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:C=_C=_HC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C=_CA_NC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:C=_CM_CM @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:C=_CM_C~ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:C=_CM_HA @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:C=_CM_HC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C=_CM_OH @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:C=_CM_OS @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C=_CT_HC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C=_CZ_CZ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:C=_CZ_NZ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:C=_C|_CT @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C=_C|_HC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C=_C~_CT @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C=_C~_HC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C=_C~_O~ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:C=_N~_H~ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CA_Br_DM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CA_Br_XB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aXB*_d*_i* - @angle:CA_C!_C! @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:CA_C!_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CA_C!_CB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:CA_C!_CR @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:CA_C!_CS @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:CA_C!_CU @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCU*_d*_i* - @angle:CA_C!_CV @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:CA_C!_CW @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CA_C!_NC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CA_C!_NE @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNE*_d*_i* - @angle:CA_C2_CH @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:CA_C=_CM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:CA_C=_HC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CA_CA_Br @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:CA_CA_C! @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:CA_CA_C= @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:CA_CA_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CA_CA_CB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* - 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@angle:CA_CA_SH @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aSH*_d*_i* - @angle:CA_CA_Si @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aSi*_d*_i* - @angle:CA_CB_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CA_CB_CB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:CA_CB_CC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCC*_d*_i* - @angle:CA_CB_CN @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCN*_d*_i* - @angle:CA_CB_CT @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CA_CB_NB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:CA_CB_NC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CA_CC_NA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CA_CD_CD @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCD*_d*_i* - @angle:CA_CF_F~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCF*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:CA_CH_OS @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:CA_CJ_CJ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCJ*_d*_i* - @angle:CA_CM_CM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:CA_CM_CT @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CA_CM_HC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CA_CN_CB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCN*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:CA_CN_NA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCN*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CA_CT_Br @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:CA_CT_C2 @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:CA_CT_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CA_CT_CT @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CA_CT_C~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:CA_CT_F~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:CA_CT_HC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CA_CT_NA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CA_CT_NT @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:CA_CT_N~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:CA_CT_OH @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CA_CT_OS @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:CA_CT_P~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP~*_d*_i* - @angle:CA_CT_S~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:CA_CU_HA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCU*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:CA_CV_CB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:CA_CV_NB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:CA_CW_NA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CA_CY_O^ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* - @angle:CA_CZ_CZ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:CA_CZ_NZ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:CA_Cl_DM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CA_Cl_XC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aXC*_d*_i* - @angle:CA_C|_C| @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* - @angle:CA_C|_HC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CA_C~_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CA_C~_HC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CA_C~_N~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:CA_C~_O2 @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* - @angle:CA_C~_OH @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CA_C~_O~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:CA_F~_DM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aF~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CA_I~_DM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CA_I~_XI @atom:*_b*_aCA*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aXI*_d*_i* - @angle:CA_N2_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CA_N2_CT @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CA_N2_H2 @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH2*_d*_i* - @angle:CA_N2_H3 @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH3*_d*_i* - @angle:CA_N2_H~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CA_N3_CT @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CA_N3_H3 @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aH3*_d*_i* - 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@angle:CF_NB_CP @atom:*_b*_aCF*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCP*_d*_i* - @angle:CF_NB_CR @atom:*_b*_aCF*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:CG_CC_NA @atom:*_b*_aCG*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CG_CC_NB @atom:*_b*_aCG*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:CG_NA_CN @atom:*_b*_aCG*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCN*_d*_i* - @angle:CG_NA_CP @atom:*_b*_aCG*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCP*_d*_i* - @angle:CG_NA_CR @atom:*_b*_aCG*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:CG_NA_H~ @atom:*_b*_aCG*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CH_C2_CH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:CH_C2_NT @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:CH_C2_OH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CH_C2_OS @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:CH_C2_SH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aSH*_d*_i* - @angle:CH_C2_S~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:CH_C7_C2 @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:CH_C7_C3 @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:CH_C7_CH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:CH_C8_C3 @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:CH_C8_CH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:CH_CA_CA @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CH_CH_CH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:CH_CH_NT @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:CH_CH_N~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:CH_CH_N§ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:CH_CH_OH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CH_CH_OS @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:CH_CT_NT @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:CH_C~_N~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:CH_C~_O2 @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* - @angle:CH_C~_OH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CH_C~_OS @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:CH_C~_O~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:CH_NT_C2 @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:CH_NT_C3 @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:CH_NT_CH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:CH_NT_H~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CH_N~_H~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CH_N§_CJ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCJ*_d*_i* - @angle:CH_N§_CK @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCK*_d*_i* - @angle:CH_OH_HO @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:CH_OS_CH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:CH_OS_CO @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* - @angle:CH_OS_HO @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:CH_OS_P~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aP~*_d*_i* - @angle:CJ_CA_N2 @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* - @angle:CJ_CA_NC @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CJ_CJ_N§ @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:CJ_CM_CT @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CJ_C~_NA @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CJ_C~_O~ @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:CJ_N§_CT @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CJ_N§_H~ @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CK_NA_CT @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CK_NA_H~ @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CK_N§_CO @atom:*_b*_aCK*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* - @angle:CK_N§_CT @atom:*_b*_aCK*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CK_N§_H~ @atom:*_b*_aCK*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CM_Br_XB @atom:*_b*_aCM*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aXB*_d*_i* - @angle:CM_C=_C= @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:CM_C=_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CM_C=_C~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:CM_C=_HA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:CM_C=_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CM_C=_N= @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aN=*_d*_i* - @angle:CM_C=_NC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CM_C=_N~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:CM_CA_N2 @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* - @angle:CM_CA_NA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CM_CA_NC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CM_CJ_N§ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:CM_CM_Br @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:CM_CM_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CM_CM_CY @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* - @angle:CM_CM_CZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:CM_CM_Cl @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCl*_d*_i* - @angle:CM_CM_F~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:CM_CM_H4 @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aH4*_d*_i* - @angle:CM_CM_HA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:CM_CM_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CM_CM_NA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CM_CM_N§ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:CM_CM_OH @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CM_CM_OS @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:CM_CT_CA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CM_CT_CM @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:CM_CT_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CM_CT_F~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:CM_CT_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CM_CY_CY @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* - @angle:CM_CY_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CM_CZ_CZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:CM_CZ_NZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:CM_Cl_XC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aXC*_d*_i* - @angle:CM_C~_NA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CM_C~_N~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:CM_C~_O~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:CM_C°_CM @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:CM_C°_O~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC°*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:CM_I~_XI @atom:*_b*_aCM*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aXI*_d*_i* - @angle:CM_NA_H~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CM_NC_CB @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:CM_NZ_NZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:CM_N~_H~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CM_N§_CO @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* - @angle:CM_N§_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CM_N§_H~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CM_OH_HO @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:CM_OS_CA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CN_CA_HA @atom:*_b*_aCN*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:CN_NA_CW @atom:*_b*_aCN*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CN_NA_H~ @atom:*_b*_aCN*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CO_CT_CT @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CO_CT_HC @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CO_CT_OH @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CO_OH_HO @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:CO_OS_CT @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CP_C!_C= @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:CP_C!_CA @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CP_C!_NA @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CP_C!_NC @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CP_CM_HC @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CP_CS_C! @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:CP_CS_HA @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:CP_CT_HC @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CP_NA_H~ @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CP_NT_CT @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CP_NT_H~ @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CP_OH_HO @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:CP_OS_CT @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CP_SA_CP @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* - @angle:CP_SA_NB @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:CP_SH_HS @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aHS*_d*_i* - @angle:CP_S~_CT @atom:*_b*_aCP*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CQ_N2_H~ @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CQ_NC_C! @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:CQ_NC_CQ @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* - @angle:CQ_NC_DM @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CQ_NC_NC @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CQ_N~_H~ @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CR_C!_NA @atom:*_b*_aCR*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CR_C!_NC @atom:*_b*_aCR*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CR_CS_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CR_NA_CT @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CR_NA_H~ @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CR_NA_NB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:CR_NB_CB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:CR_NB_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:CR_NB_CV__1 @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:CR_NB_CV__2 @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:CR_NB_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CR_NB_DM @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CR_NB_NB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:CR_NB_OA @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aOA*_d*_i* - @angle:CR_NB_SA @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aSA*_d*_i* - @angle:CR_NC_CQ @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* - @angle:CR_OA_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:CR_OS_CB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:CR_OS_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:CR_OS_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CR_OS_DM @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CR_SA_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:CR_SA_NB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:CR_SY_CT @atom:*_b*_aCR*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CR_S~_CB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:CR_S~_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CR_S~_DM @atom:*_b*_aCR*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CS_C!_NA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CS_C!_NC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CS_CB_CA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CS_CB_CC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCC*_d*_i* - @angle:CS_CB_CD @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCD*_d*_i* - @angle:CS_CB_CN @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCN*_d*_i* - @angle:CS_CP_C! @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:CS_CP_C= @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:CS_CP_CM @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:CS_CP_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CS_CP_CY @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCY*_d*_i* - @angle:CS_CP_HA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:CS_CP_NT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:CS_CP_OS @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:CS_CP_SH @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSH*_d*_i* - @angle:CS_CP_S~ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:CS_CR_NA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CS_CR_NC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CS_CS_C! @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:CS_CS_CP @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* - @angle:CS_CS_HA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:CS_CT_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CS_CT_HC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CS_CU_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCU*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CS_CW_C! @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:CS_CW_CA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CS_CW_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CS_CW_HA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:CS_CW_NS @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNS*_d*_i* - @angle:CS_CW_NT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:CS_C~_O~ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:CS_NZ_NZ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:CS_N~_H~ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CT_Br_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CT_Br_XB @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aXB*_d*_i* - @angle:CT_C+_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_C+_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CT_C2_NT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:CT_C7_C2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:CT_C7_C3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:CT_C7_CH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:CT_C7_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_C8_C2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:CT_C8_C3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:CT_C8_CH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:CT_C8_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_CA_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CT_CC_CV @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:CT_CC_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CT_CC_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CT_CC_NB @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:CT_CH_NT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:CT_CM_C= @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:CT_CM_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_CM_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CT_CO_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CT_CO_N§ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:CT_CO_OH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CT_CS_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CT_CT_Br @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:CT_CT_C+ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* - @angle:CT_CT_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_CT_CZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:CT_CT_Cl @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* - @angle:CT_CT_F~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:CT_CT_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CT_CT_I~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* - @angle:CT_CT_N2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* - @angle:CT_CT_N3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* - @angle:CT_CT_NC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CT_CT_NE @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* - @angle:CT_CT_NM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNM*_d*_i* - @angle:CT_CT_NO @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNO*_d*_i* - @angle:CT_CT_NT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:CT_CT_NY @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNY*_d*_i* - @angle:CT_CT_N~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:CT_CT_N§ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:CT_CT_OH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CT_CT_OS @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:CT_CT_P+ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP+*_d*_i* - @angle:CT_CT_P~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP~*_d*_i* - @angle:CT_CT_SH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSH*_d*_i* - @angle:CT_CT_SY @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSY*_d*_i* - @angle:CT_CT_SZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSZ*_d*_i* - @angle:CT_CT_Si @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSi*_d*_i* - @angle:CT_CT_S~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:CT_CV_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CT_CW_CV @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:CT_CW_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CT_CW_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CT_CW_OA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOA*_d*_i* - @angle:CT_CX_CX @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aCX*_d*_i* - @angle:CT_CX_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CT_CY_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_CY_O^__1 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* - @angle:CT_CY_O^__2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* - @angle:CT_CZ_CZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:CT_CZ_NZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:CT_Cl_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CT_Cl_XC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aXC*_d*_i* - @angle:CT_C~_Br @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:CT_C~_CA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CT_C~_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_C~_Cl @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCl*_d*_i* - @angle:CT_C~_C~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:CT_C~_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CT_C~_NE @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNE*_d*_i* - @angle:CT_C~_NM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNM*_d*_i* - @angle:CT_C~_N~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:CT_C~_O2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* - @angle:CT_C~_OH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CT_C~_O~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:CT_C~_S= @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aS=*_d*_i* - @angle:CT_F~_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CT_HC_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CT_HC_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CT_I~_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CT_I~_XI @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aXI*_d*_i* - @angle:CT_N2_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_N2_H3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH3*_d*_i* - @angle:CT_N2_H~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CT_N3_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_N3_H3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aH3*_d*_i* - @angle:CT_NC_NC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CT_NC_NZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:CT_NC_ON @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aON*_d*_i* - @angle:CT_NE_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_NE_C~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:CT_NM_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_NO_ON @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNO*_d*_i* @atom:*_b*_aON*_d*_i* - @angle:CT_NT_C2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:CT_NT_C3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:CT_NT_CH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:CT_NT_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCT*_d*_i* - 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@angle:CT_OS_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CT_OS_P~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aP~*_d*_i* - @angle:CT_OS_Si @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSi*_d*_i* - @angle:CT_P+_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP+*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_P~_O2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aO2*_d*_i* - @angle:CT_P~_OS @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:CT_P~_O~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:CT_SH_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CT_SH_HS @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aHS*_d*_i* - @angle:CT_SH_LP @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aLP*_d*_i* - @angle:CT_SY_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_SY_F~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aF~*_d*_i* - 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@angle:C|_C=_CT @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C|_C=_HC @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C|_C|_C= @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:C|_C|_CT @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C|_C|_CZ @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:C|_C|_C| @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* - @angle:C|_C|_HC @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C~_C2_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C~_C2_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C~_C2_NT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:C~_C2_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:C~_CA_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C~_CA_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_CA_HA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:C~_CA_NC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:C~_CB_CB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:C~_CB_CW @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:C~_CB_NB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:C~_CB_NC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:C~_CD_CD @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCD*_d*_i* - @angle:C~_CH_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C~_CH_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C~_CH_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C~_CH_NT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:C~_CH_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:C~_CJ_CJ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCJ*_d*_i* - @angle:C~_CM_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C~_CM_CJ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCJ*_d*_i* - @angle:C~_CM_CM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:C~_CM_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_CM_CY @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* - @angle:C~_CM_F~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:C~_CM_HA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:C~_CM_HC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C~_CS_CW @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:C~_CT_Br @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:C~_CT_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C~_CT_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_CT_Cl @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* - @angle:C~_CT_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:C~_CT_F~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:C~_CT_HC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C~_CT_N3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* - @angle:C~_CT_NC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:C~_CT_NE @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* - @angle:C~_CT_NT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:C~_CT_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:C~_CT_OS @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C~_CV_CB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:C~_CV_NB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:C~_CW_CS @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:C~_CW_NA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:C~_CZ_CZ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:C~_CZ_NZ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:C~_C~_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:C~_C~_O~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:C~_N=_C= @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:C~_NA_C! @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:C~_NA_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C~_NA_CM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:C~_NA_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:C~_NA_H~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:C~_NC_C= @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:C~_NC_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C~_NC_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_NE_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:C~_NM_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_NT_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_NZ_NZ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:C~_N~_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C~_N~_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C~_N~_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C~_N~_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C~_N~_CQ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCQ*_d*_i* - @angle:C~_N~_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_N~_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:C~_N~_DM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:C~_N~_H2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH2*_d*_i* - @angle:C~_N~_H~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:C~_N~_OH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:C~_N~_OS @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C~_N~_S~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:C~_N~_Zn @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aZn*_d*_i* - @angle:C~_N§_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C~_N§_CJ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCJ*_d*_i* - @angle:C~_N§_CM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:C~_N§_CO @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* - @angle:C~_N§_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_N§_H~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:C~_OH_HO @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:C~_OS_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C~_OS_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C~_OS_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C~_OS_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C~_OS_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_O~_DM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:C°_CM_CA @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C°_CM_CT @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C°_CM_F~ @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:C°_CM_HC @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:D3_D3_D3 @atom:*_b*_aD3*_d*_i* @atom:*_b*_aD3*_d*_i* @atom:*_b*_aD3*_d*_i* - @angle:D3_D3_DM @atom:*_b*_aD3*_d*_i* @atom:*_b*_aD3*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:D3_DM_D3 @atom:*_b*_aD3*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aD3*_d*_i* - @angle:DM_Br_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_C=_C= @atom:*_b*_aDM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:DM_C=_CM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:DM_C=_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:DM_CM_C= @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:DM_CM_CM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:DM_CM_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:DM_CZ_CA @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:DM_CZ_CZ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:DM_CZ_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:DM_Cl_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_D3_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aD3*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_DM_Br @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:DM_DM_Cl @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCl*_d*_i* - @angle:DM_DM_D3 @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aD3*_d*_i* - @angle:DM_DM_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_DM_F~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:DM_DM_I~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aI~*_d*_i* - @angle:DM_F~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aF~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_HA_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHA*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_HC_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_HC_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:DM_HO_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHO*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_HS_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHS*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_H~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aH~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_H~_NT @atom:*_b*_aDM*_d*_i* @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:DM_I~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_N3_CA @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:DM_N3_CR @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:DM_N3_CT @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:DM_NT_H~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:DM_N~_H~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:DM_OH_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_ON_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aON*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_OS_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_O~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aO~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_SH_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_S~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:F~_CF_F~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCF*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:F~_CM_F~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:F~_CM_HC @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:F~_CT_F~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:F~_C~_CT @atom:*_b*_aF~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:F~_C~_O~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:F~_Si_CT @atom:*_b*_aF~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:H2_N2_H2 @atom:*_b*_aH2*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH2*_d*_i* - @angle:H3_N2_H3 @atom:*_b*_aH3*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH3*_d*_i* - @angle:H3_N3_H3 @atom:*_b*_aH3*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aH3*_d*_i* - @angle:H3_N~_H3 @atom:*_b*_aH3*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH3*_d*_i* - @angle:H4_CW_NA @atom:*_b*_aH4*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:H5_CQ_NC @atom:*_b*_aH5*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:HA_CA_CW @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:HA_CA_DM @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:HA_CA_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HA_CA_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:HA_CK_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HA_CK_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:HA_CK_N§ @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:HA_CM_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HA_CQ_NC @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:HA_CR_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HA_CR_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:HA_CR_OA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOA*_d*_i* - @angle:HA_CS_CU @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCU*_d*_i* - @angle:HA_CU_CS @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCU*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:HA_CV_CW @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:HA_CV_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:HA_CW_C= @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:HA_CW_CA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:HA_CW_CV @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:HA_CW_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HA_CX_CX @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aCX*_d*_i* - @angle:HA_CX_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HC_C=_C! @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:HC_C=_CW @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:HC_CM_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:HC_CM_NA @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HC_CM_N§ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:HC_CO_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:HC_CO_N§ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:HC_CS_CB @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:HC_CS_CW @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:HC_CT_Br @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:HC_CT_C+ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* - @angle:HC_CT_C2 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:HC_CT_CQ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCQ*_d*_i* - @angle:HC_CT_CU @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCU*_d*_i* - @angle:HC_CT_CZ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:HC_CT_Cl @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* - @angle:HC_CT_F~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:HC_CT_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:HC_CT_I~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* - @angle:HC_CT_N2 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* - @angle:HC_CT_N3 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* - @angle:HC_CT_NA @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HC_CT_NC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:HC_CT_NE @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* - @angle:HC_CT_NM @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNM*_d*_i* - @angle:HC_CT_NO @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNO*_d*_i* - @angle:HC_CT_NT @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:HC_CT_NY @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNY*_d*_i* - @angle:HC_CT_NZ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:HC_CT_N~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:HC_CT_N§ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:HC_CT_OH @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:HC_CT_OS @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:HC_CT_P+ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP+*_d*_i* - @angle:HC_CT_P~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP~*_d*_i* - @angle:HC_CT_SH @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSH*_d*_i* - @angle:HC_CT_S~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:HC_CY_CA @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:HC_CY_CP @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCP*_d*_i* - @angle:HC_CY_CT @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:HC_CY_C^ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aC^*_d*_i* - @angle:HC_CY_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:HC_CY_NT @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:HC_CY_N^ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN^*_d*_i* - @angle:HC_CY_N~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:HC_CY_O^__1 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* - @angle:HC_CY_O^__2 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* - @angle:HC_CY_S~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:HC_CZ_CZ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:HC_C~_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:HC_C~_N~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:HC_C~_OH @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:HC_C~_OS @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:HO_OH_DM @atom:*_b*_aHO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:HO_OH_P~ @atom:*_b*_aHO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aP~*_d*_i* - @angle:HO_OH_Zn @atom:*_b*_aHO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aZn*_d*_i* - @angle:HS_SH_HS @atom:*_b*_aHS*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aHS*_d*_i* - @angle:HS_SH_LP @atom:*_b*_aHS*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aLP*_d*_i* - @angle:H~_N2_CR @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:H~_N2_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:H~_N3_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:H~_NE_CT @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:H~_NE_C~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:H~_NT_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:H~_NY_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNY*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:H~_N~_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:H~_N~_OH @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:H~_N~_SY @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aSY*_d*_i* - @angle:H~_Si_CA @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:H~_Si_CT @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:H~_Si_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:H~_Si_OH @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:H~_Si_OS @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:H~_Si_Si @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aSi*_d*_i* - @angle:I~_Si_CT @atom:*_b*_aI~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:LP_N=_C! @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:LP_N=_C= @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:LP_N=_CA @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:LP_N=_CM @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:LP_N=_N= @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aN=*_d*_i* - @angle:LP_NB_CP @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCP*_d*_i* - @angle:LP_NB_CR @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:LP_NB_CU @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCU*_d*_i* - @angle:LP_NB_CV @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:LP_NB_NH @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNH*_d*_i* - @angle:LP_NB_NS @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNS*_d*_i* - @angle:LP_NB_NX @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNX*_d*_i* - @angle:LP_NB_OA @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aOA*_d*_i* - @angle:LP_NB_SA @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aSA*_d*_i* - @angle:LP_NC_C! @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:LP_NC_C= @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:LP_NC_CA @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:LP_NC_CB @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:LP_NC_CM @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:LP_NC_CQ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* - @angle:LP_NC_CT @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:LP_NC_CZ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:LP_NC_C° @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC°*_d*_i* - @angle:LP_NC_H~ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:LP_NC_NC @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:LP_NC_OH @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:LP_NC_OS @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:LP_NC_S~ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:LP_NZ_CZ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:LP_OA_CB @atom:*_b*_aLP*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:LP_OA_CR @atom:*_b*_aLP*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:LP_OA_CW @atom:*_b*_aLP*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:LP_OA_NB @atom:*_b*_aLP*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:LP_SA_CB @atom:*_b*_aLP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:LP_SA_CP @atom:*_b*_aLP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* - @angle:LP_SA_CR @atom:*_b*_aLP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:LP_SA_NB @atom:*_b*_aLP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:LP_SH_LP @atom:*_b*_aLP*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aLP*_d*_i* - @angle:LP_S~_LP @atom:*_b*_aLP*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aLP*_d*_i* - @angle:LP_S~_S~ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:N2_CA_N2 @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* - @angle:N2_CA_NA @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:N2_CA_NC @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:N2_CQ_NC @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:N2_CQ_N~ @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:N2_CR_NA @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:N2_CZ_NZ @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:N=_C=_HC @atom:*_b*_aN=*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:N=_C~_HC @atom:*_b*_aN=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* - 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@angle:N~_CT_C2 @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:N~_CT_OS @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:N~_CY_C^ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aC^*_d*_i* - @angle:N~_C~_N~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:N~_C~_O~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:N~_C~_S= @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aS=*_d*_i* - @angle:N~_OH_HO @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:N~_OS_CB @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:N~_SY_CA @atom:*_b*_aN~*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:N~_SY_CT @atom:*_b*_aN~*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:N~_Zn_N~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aZn*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:N~_Zn_O~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aZn*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:N§_CB_NC @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:N§_CE_NB @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCE*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:N§_CH_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:N§_CK_H5 @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aH5*_d*_i* - @angle:N§_CK_NB @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:N§_CM_CT @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:N§_CM_H4 @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aH4*_d*_i* - @angle:N§_CM_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:N§_CO_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:N§_CT_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:N§_C~_NA @atom:*_b*_aN§*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:N§_C~_NC @atom:*_b*_aN§*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:N§_C~_O~ @atom:*_b*_aN§*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:O2_C~_O2 @atom:*_b*_aO2*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* - @angle:O2_P~_O2 @atom:*_b*_aO2*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aO2*_d*_i* - @angle:O2_P~_OH @atom:*_b*_aO2*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:O2_P~_OS @atom:*_b*_aO2*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:OA_CW_C= @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:OA_CW_CM @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:OA_CW_CS @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:OA_CW_HA @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:OA_CW_NT @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:OA_CW_OH @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:OA_CW_OS @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:OA_CW_SH @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aSH*_d*_i* - @angle:OA_CW_S~ @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:OH_CO_HC @atom:*_b*_aOH*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:OH_CP_CS @atom:*_b*_aOH*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:OH_CW_CS @atom:*_b*_aOH*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:OH_HO_DM @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:OH_P~_OH @atom:*_b*_aOH*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:OH_P~_OS @atom:*_b*_aOH*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:OH_SY_CA @atom:*_b*_aOH*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:OH_SY_CT @atom:*_b*_aOH*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:ON_NO_ON @atom:*_b*_aON*_d*_i* @atom:*_b*_aNO*_d*_i* @atom:*_b*_aON*_d*_i* - @angle:ON_N~_ON @atom:*_b*_aON*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aON*_d*_i* - @angle:OS_B~_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aB~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:OS_CB_CB @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:OS_CM_HC @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:OS_CO_CT @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:OS_CO_HC @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:OS_CO_OH @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:OS_CO_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:OS_CW_C= @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:OS_CW_CS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:OS_C~_CA @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:OS_C~_CT @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:OS_C~_N~ @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:OS_P~_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:OS_SY_F~ @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:OS_SY_OY @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOY*_d*_i* - @angle:OS_Si_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:OU_U~_OU @atom:*_b*_aOU*_d*_i* @atom:*_b*_aU~*_d*_i* @atom:*_b*_aOU*_d*_i* - @angle:OY_SY_CA @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:OY_SY_CT @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:OY_SY_F~ @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:OY_SY_NT @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:OY_SY_N~ @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:OY_SY_OH @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:OY_SY_OY__1 @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOY*_d*_i* - @angle:OY_SY_OY__2 @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOY*_d*_i* - @angle:OY_SZ_CT @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSZ*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:OY_SZ_DM @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSZ*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:O~_C~_Br @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:O~_C~_Cl @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCl*_d*_i* - @angle:O~_C~_HC @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:O~_C~_NE @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNE*_d*_i* - @angle:O~_C~_O2 @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* - @angle:O~_C~_OH @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:O~_C~_OS @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:O~_C~_O~ @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:O~_C°_O~ @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC°*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:O~_P~_OH @atom:*_b*_aO~*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:O~_P~_OS @atom:*_b*_aO~*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:P~_CA_CA @atom:*_b*_aP~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:P~_OS_P~ @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aP~*_d*_i* - @angle:S=_C~_HC @atom:*_b*_aS=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:SA_CP_C! @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:SA_CP_C= @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:SA_CP_CM @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:SA_CP_CS @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:SA_CP_CT @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:SA_CP_CV @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:SA_CP_CY @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCY*_d*_i* - @angle:SA_CP_HA @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:SA_CP_NT @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:SA_CP_OH @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:SA_CP_OS @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:SA_CP_SH @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSH*_d*_i* - @angle:SA_CP_S~ @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:SA_CR_HA @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:SA_CW_CT @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:SH_CW_CS @atom:*_b*_aSH*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:SH_HS_DM @atom:*_b*_aSH*_d*_i* @atom:*_b*_aHS*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:SY_CA_CA @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:SY_CT_F~ @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:SY_CT_HC @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:SY_NT_H~ @atom:*_b*_aSY*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:SY_N~_CT @atom:*_b*_aSY*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:SY_OH_HO @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:SZ_CT_HC @atom:*_b*_aSZ*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:Si_CT_HC @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:Si_OH_HO @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:Si_OS_Si @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSi*_d*_i* - @angle:S~_CA_CA @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:S~_CB_CB @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:S~_CM_CM @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:S~_CM_NA @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:S~_CM_N§ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:S~_CR_CT @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:S~_CR_NT @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:S~_CR_N~ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:S~_CW_CS @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:S~_CW_CV @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:S~_CW_HA @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:S~_CW_N~ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:S~_CZ_CZ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:YC_CY_CY @atom:*_b*_aYC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* - @angle:tipH_tipO_tipH @atom:*_b*_atipH*_d*_i* @atom:*_b*_atipO*_d*_i* @atom:*_b*_atipH*_d*_i* - @angle:spcH_spcO_spcH @atom:*_b*_aspcH*_d*_i* @atom:*_b*_aspcO*_d*_i* @atom:*_b*_aspcH*_d*_i* - @angle:opcH_opcO_opcH @atom:*_b*_aopcH*_d*_i* @atom:*_b*_aopcO*_d*_i* @atom:*_b*_aopcH*_d*_i* - } # (end of angles by type) - - - # ----------- Dihedral Interactions: ------------ - # https://docs.lammps.org/dihedral_opls.html - # Syntax: - # dihedral_coeff DihedralTypeName parameters... - - - write_once("In Settings") { - dihedral_coeff @dihedral:€€_€€_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide - dihedral_coeff @dihedral:€€_C£_CB_€€ 0.0 3.35 0.0 0.0 # - dihedral_coeff @dihedral:€€_C£_CW_€€ 0.0 13.05 0.0 0.0 # - dihedral_coeff @dihedral:€€_C€_Br_XB 0.000 0.000 0.000 0.0 # halogen bond - dihedral_coeff @dihedral:€€_C€_Cl_XC 0.000 0.000 0.000 0.0 # halogen bond - dihedral_coeff @dihedral:€€_C€_I~_XI 0.000 0.000 0.000 0.0 # halogen bond - dihedral_coeff @dihedral:€€_CA_CA_€€ 0.0 7.250 0.0 0.0 # in aromatic ring - dihedral_coeff @dihedral:€€_CA_CB_€€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:€€_CB_CB_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_CB_CN_€€ 0.0 6.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CB_CS_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_CK_NA_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CK_NB_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CK_NC_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CM_CM_€€ 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:€€_CM_CS_€€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:€€_CM_CU_€€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:€€_CM_CW_€€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:€€_CR_CS_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_CR_NA_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CR_NB_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CR_NC_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CS_CW_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_CS_C~_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_CW_CV_€€ 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:€€_CW_CW_€€ 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:€€_CW_NA_€€__1 0.0 2.80 0.0 0.0 # - dihedral_coeff @dihedral:€€_CW_NA_€€__2 0.0 3.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CW_NB_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CY_CY_€€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:€€_CY_C^_€€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:€€_CY_N^_€€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:€€_CY_S~_€€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:€€_CZ_CZ_€€ 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:€€_C|_C|_€€ 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:€€_C~_CB_€€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:€€_NA_CB_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_NA_CN_€€ 0.0 3.05 0.0 0.0 # - dihedral_coeff @dihedral:€€_NA_CR_€€ 0.0 4.65 0.0 0.0 # - dihedral_coeff @dihedral:€€_NA_CW_€€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:€€_NA_NB_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_NB_CB_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_NB_CR_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_NB_CU_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_NB_CV_€€ 0.0 4.80 0.0 0.0 # - dihedral_coeff @dihedral:€€_NB_NB_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_NC_CA_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_NC_CB_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_NC_CQ_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_NC_CR_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_N~_CB_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_N~_CQ_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_N~_CS_€€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:€€_N~_CU_€€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:€€_N~_CW_€€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:€€_Zn_N~_€€ 0.000 0.000 0.000 0.0 # JACS 113, 8262 (91) - dihedral_coeff @dihedral:€€_Zn_O~_€€ 0.000 0.000 0.000 0.0 # JACS 113, 8262 (91) - dihedral_coeff @dihedral:€€_CA_CZ_NZ 0.0 0.0 0.0 0.0 # nitriles - dihedral_coeff @dihedral:€€_CA_N2_H~ 0.0 2.133 0.0 0.0 # aniline-like - dihedral_coeff @dihedral:€€_CA_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles - dihedral_coeff @dihedral:€€_CA_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide - dihedral_coeff @dihedral:€€_CQ_N2_H~ 0.0 2.133 0.0 0.0 # aniline-like - dihedral_coeff @dihedral:€€_CT_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:€€_CT_CZ_NZ 0.0 0.0 0.0 0.0 # nitriles - dihedral_coeff @dihedral:€€_CT_C~_O~ 0.000 0.000 0.000 0.0 # peptides - dihedral_coeff @dihedral:€€_CT_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles - dihedral_coeff @dihedral:€€_CT_SY_N~ 0.0 0.0 0.0 0.0 # sulfonamide - dihedral_coeff @dihedral:€€_CT_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide - dihedral_coeff @dihedral:€€_C|_CZ_NZ 0.0 0.0 0.0 0.0 # nitriles - dihedral_coeff @dihedral:€€_N~_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide - dihedral_coeff @dihedral:€T_CT_C~_O2 0.000 0.820 0.000 0.0 # carboxylate ?=C,N - dihedral_coeff @dihedral:€T_CT_C~_O~ 0.000 0.820 0.000 0.0 # carboxylate ?=C,N - dihedral_coeff @dihedral:C£_CT_CT_C~ -1.697 -0.456 0.585 0.0 # - dihedral_coeff @dihedral:C€_CA_CB_C€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:C€_CA_CB_N€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:C€_CB_CB_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_CS_CW_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_CS_CW_H€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_CS_CW_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_CT_NA_C€ 0.000 0.000 0.000 0.0 # heterocycles - dihedral_coeff @dihedral:C€_CT_N§_C€ 0.000 0.000 0.000 0.0 # heterocycles - dihedral_coeff @dihedral:C€_CW_CV_C€ 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:C€_CW_CW_C€ 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:C€_NA_CB_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_NA_CB_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_NA_CW_C€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:C€_NA_CW_H€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:C€_NB_CB_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_NC_CA_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_NC_CB_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_NC_CB_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_NC_CQ_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_N^_CT_C€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:C€_N~_CQ_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:H€_CT_NA_C€ 0.000 0.000 0.000 0.0 # heterocycles - dihedral_coeff @dihedral:H€_CT_N§_C€ 0.000 0.000 0.000 0.0 # heterocycles - dihedral_coeff @dihedral:H€_CW_CW_C€ 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:N€_CA_CA_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:N€_CA_CB_C€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:N€_CA_CB_N€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:N€_CB_CB_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:N€_CB_CB_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:N€_CR_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:N€_CR_CW_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:N€_CR_NA_C€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:N€_CR_NB_C€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:N€_CW_CW_N€ 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:N€_C~_CB_C€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:N€_C~_CB_N€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:N€_NA_CW_C€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:N€_NA_CW_H€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:O€_CA_CA_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:O€_CA_CA_O€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:S€_CA_CA_S€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_CA_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol - dihedral_coeff @dihedral:C€_CW_CV_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:C€_CW_CW_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:C€_NA_CT_CT__1 1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:C€_NA_CT_CT__2 0.00 -0.576 0.0 0.0 # Ping added for .. - dihedral_coeff @dihedral:C€_NA_CT_OS__1 1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:C€_NA_CT_OS__2 0.00 -1.876 0.0 0.0 # Ping added for chi in nucleoside - dihedral_coeff @dihedral:C€_NC_CQ_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_N^_CT_HC 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:C€_N~_CQ_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_N§_CT_CT 1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:C€_N§_CT_OS 1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:H€_CW_CW_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:N€_CA_N2_H~ 0.000 3.80 0.0 0.0 # aniline-like - dihedral_coeff @dihedral:N€_CA_NT_H~ 0.000 3.80 0.0 0.0 # aniline-like - dihedral_coeff @dihedral:N€_CA_SH_HS 0.850 2.660 0.000 0.0 # 2-thiopyridine, JT-R 2014/04 AA/CM1A - dihedral_coeff @dihedral:N€_CR_SA_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:N€_CT_OS_CT -0.50 -1.50 1.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:N€_CW_CW_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:O€_CB_CS_NC 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:O€_CT_CA_CA 0.000 0.000 0.000 0.0 # benzyl alcohols & ethers - dihedral_coeff @dihedral:CT_CT_C£_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_C£_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CT_CT_C£_CB 0.000 0.000 0.000 0.0 # 3-ethylindole - dihedral_coeff @dihedral:CT_CT_C£_CW -0.714 0.000 0.000 0.0 # 3-ethylindole - dihedral_coeff @dihedral:HC_CT_C£_CB 0.000 0.000 0.000 0.0 # 3-methylindole - dihedral_coeff @dihedral:HC_CT_C£_CW 0.000 0.000 -0.480 0.0 # 3-methylindole - dihedral_coeff @dihedral:CA_CA_N~_€€ 0.0 2.100 0.0 0.0 # N-phenylamide - dihedral_coeff @dihedral:CT_CT_CK_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CT_CT_CQ_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CT_CT_CR_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CT_CT_CS_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CT_CT_CU_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CT_CT_CV_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CT_CT_CW_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CY_CY_N^_€€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:Cl_CT_CS_€€ 0.000 -0.400 0.000 0.0 # chloromethyl aromatic - dihedral_coeff @dihedral:Cl_CT_CW_€€ 0.000 -0.400 0.000 0.0 # chloromethyl aromatic - dihedral_coeff @dihedral:F~_CT_CS_€€ 0.000 0.450 0.000 0.0 # fluoromethyl aromatic - dihedral_coeff @dihedral:F~_CT_CW_€€ 0.000 0.450 0.000 0.0 # fluoromethyl aromatic - dihedral_coeff @dihedral:HA_CR_NA_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:HA_CR_NB_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:HA_CU_CW_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_CU_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HC_CT_CK_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CP_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CQ_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CR_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CS_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CU_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CV_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CW_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:H~_NA_CB_€€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:H~_NA_CR_€€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:H~_NA_CW_€€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:H~_N~_CQ_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:H~_N~_CT_€€ 0.000 0.000 0.000 0.0 # peptides - dihedral_coeff @dihedral:LP_NB_CR_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NB_CV_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NB_NA_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:N~_CY_CY_€€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:C~_CT_CT_C£ -0.506 0.975 0.000 0.0 # Chi-1' Trp OPLS-AA/M - dihedral_coeff @dihedral:HC_CT_CT_C£ 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:N~_CT_CT_C£ -0.588 1.020 0.665 0.0 # Chi-1 Trp OPLS-AA/M - dihedral_coeff @dihedral:C!_C!_CB_O€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C2_C2_C2_O€ -2.500 1.250 3.100 0.0 # UA etherol with scl14 = 2,2 - dihedral_coeff @dihedral:C2_CH_C2_O€ -2.500 1.250 3.100 0.0 # UA etherol with scl14 = 2,2 - dihedral_coeff @dihedral:C3_C2_C2_O€ -2.500 1.250 3.100 0.0 # UA etherol with scl14 = 2,2 - dihedral_coeff @dihedral:C=_CM_CT_O€ 0.500 0.0 0.0 0.0 # allyl alcohols, ethers - dihedral_coeff @dihedral:CA_C!_CM_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CU_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CU_N€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CV_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CW_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_CA_CA_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_O€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_S€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CO_O€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CA_CA_CT_N€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CA_CA_CT_O€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CM_C=_CT_O€ 0.500 0.0 0.0 0.0 # allyl alcohols, ethers - dihedral_coeff @dihedral:CM_CM_CT_O€ 0.500 0.0 0.0 0.0 # allyl alcohols, ethers - dihedral_coeff @dihedral:CS_CS_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CT_C=_C~_O€ 0.900 0.230 -0.505 0.0 # 2-Me-1,3-butadiene-like - dihedral_coeff @dihedral:CT_CA_CA_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CT_CA_CA_O€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CT_CA_CA_S€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CT_CM_CT_O€ 1.3 -0.50 0.0 0.0 # alcohols, ethers AA - dihedral_coeff @dihedral:CT_CM_C~_O€ 0.900 0.230 -0.505 0.0 # 2-Me-1,3-butadiene-like - dihedral_coeff @dihedral:CT_CT_CC_N€ 2.366 -0.262 0.505 0.0 # " - dihedral_coeff @dihedral:CT_CT_CO_O€ 1.3 -0.50 0.0 0.0 # alcohols, ethers OPLS/2020 - dihedral_coeff @dihedral:CT_CT_CT_O€__1 1.3 -0.50 0.0 0.0 # alcohols, ethers OPLS/2020 - dihedral_coeff @dihedral:CT_CT_CT_O€__2 -1.336 0.0 0.0 0.0 # hexopyranoses - dihedral_coeff @dihedral:CT_C~_NC_O€ 0.0 14.0 0.0 0.0 # oxime - dihedral_coeff @dihedral:CT_OS_CT_O€ -0.521 -2.018 1.996 0.0 # acetals AA (Sugars:see 150-155) - dihedral_coeff @dihedral:CW_CV_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CW_CV_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CZ_CM_CM_C€ 0.0 14.0 0.0 0.0 # enyne - dihedral_coeff @dihedral:C~_CT_CT_S€ -3.323 0.529 0.000 0.0 # Chi-1 for Cys OPLS-AA/M - dihedral_coeff @dihedral:HA_C=_C=_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_O€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_S€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CM_C!_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CS_CW_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CS_CW_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_CV_C€ 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:HC_CM_CT_O€ 0.0 0.0 0.300 0.0 # alcohols, ethers AA - dihedral_coeff @dihedral:HC_CT_CC_N€ 0.000 0.000 0.419 0.0 # HID, HIE, HIP, 5-ethylimidazole - dihedral_coeff @dihedral:HC_CT_OS_C€ 0.0 0.0 0.76 0.0 # ethers AA - dihedral_coeff @dihedral:HC_CY_N^_C€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:HC_C~_NC_O€ 0.0 14.0 0.0 0.0 # oxime - dihedral_coeff @dihedral:NA_CS_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NA_CS_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NB_CV_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NB_CV_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NC_C!_CU_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NC_C!_CU_N€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NC_CA_CB_O€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NC_CS_CS_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:N~_CT_CT_S€ 2.055 0.529 0.544 0.0 # Chi-1 for Cys OPLS-AA/M - dihedral_coeff @dihedral:O2_P~_OS_C€ 0.0 0.0 0.562 0.0 # MeOPO3 (2-) mll - dihedral_coeff @dihedral:OS_CS_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:OS_CS_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:O~_C~_CB_C€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:O~_C~_CB_N€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:O~_C~_CR_N€ 0.000 0.000 0.000 0.0 # heterocycles - dihedral_coeff @dihedral:O~_C~_CR_O€ 0.000 0.000 0.000 0.0 # heterocycles - dihedral_coeff @dihedral:C!_C!_CA_NC 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C!_C!_CM_C~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C!_C!_NC_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C!_C!_N~_C~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C!_CA_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C!_CA_CA_NC 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C2_C2_C2_Br -2.000 0.500 3.250 0.0 # UA bromoalkane " " " - dihedral_coeff @dihedral:C2_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:C2_C2_C2_F~ -2.000 0.700 3.000 0.0 # UA fluoroalkane " " " - dihedral_coeff @dihedral:C2_C2_OH_HO 0.300 0.000 1.300 0.0 # Alcohols with scl14 = 2,2 - dihedral_coeff @dihedral:C2_CH_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:C2_CH_OH_HO 0.300 0.000 0.500 0.0 # Alcohols with scl14 = 2,2 - dihedral_coeff @dihedral:C2_CT_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:C2_CT_OH_HO 0.0 0.0 0.200 0.0 # Alcohols with scl14 = 2,2 - dihedral_coeff @dihedral:C3_C2_C2_Br -2.000 0.500 3.250 0.0 # UA bromoalkane " " " - dihedral_coeff @dihedral:C3_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:C3_C2_C2_C3 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:C3_C2_C2_F~ -2.000 0.700 3.000 0.0 # UA fluoroalkane " " " - dihedral_coeff @dihedral:C3_C2_OH_HO 0.300 0.000 1.300 0.0 # Alcohols with scl14 = 2,2 - dihedral_coeff @dihedral:C3_C2_OS_C2 -7.4 3.0 1.8 0.0 # UA ether with scl14 = 2,2 - dihedral_coeff @dihedral:C3_C2_OS_C3 -8.4 3.0 1.8 0.0 # UA ether with scl14 = 2,2 - dihedral_coeff @dihedral:C3_CH_OH_HO 0.300 0.000 0.500 0.0 # Alcohols with scl14 = 2,2 - dihedral_coeff @dihedral:C3_CT_OH_HO 0.0 0.0 0.200 0.0 # Alcohols with scl14 = 2,2 - dihedral_coeff @dihedral:C=_C!_C!_NC 0.0 2.01 0.0 0.0 # biaryl_22 - dihedral_coeff @dihedral:C=_C!_CP_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C=_C!_CP_S~ 0.0 1.33 0.0 0.0 # biaryl_26 - dihedral_coeff @dihedral:C=_C!_CR_NA 0.0 2.0 0.0 0.0 # biaryl_29 - dihedral_coeff @dihedral:C=_C!_CR_NB 0.0 1.59 0.0 0.0 # biaryl_29 - dihedral_coeff @dihedral:C=_C!_CS_CP 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C=_C!_CS_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C=_C!_CS_CW 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C=_C!_CW_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C=_C!_CW_NA 0.0 2.0 0.0 0.0 # biaryl_27 - dihedral_coeff @dihedral:C=_C!_CW_NS 0.0 3.01 0.0 0.22 # biaryl_28 keep V4 - dihedral_coeff @dihedral:C=_C!_CW_OS 0.0 1.73 0.0 0.0 # biaryl_25 - dihedral_coeff @dihedral:C=_C!_NX_CW 0.0 1.47 0.0 -0.07 # biaryl_30 - dihedral_coeff @dihedral:C=_C=_CT_CT 0.346 0.405 -0.904 0.0 # alkenes - guess - dihedral_coeff @dihedral:C=_CA_CA_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C=_CA_CA_CT 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C=_CA_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C=_CM_CT_CT 0.346 0.405 -0.904 0.0 # alkenes - dihedral_coeff @dihedral:C=_CM_OS_CT -3.5 3.0 0.0 0.0 # vinyl ether - dihedral_coeff @dihedral:C=_CT_OH_HO -0.9 0.0 0.0 0.0 # allyl alcohols - dihedral_coeff @dihedral:C=_C|_C|_C= 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:C=_N=_C~_CT 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C=_N=_C~_HC 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_C!_C!_CA 0.0 1.65 0.0 -0.05 # biaryl_1 CCSD-compromise (sue, m - dihedral_coeff @dihedral:CA_C!_C!_NA 0.0 1.6 0.0 -0.18 # biaryl_21 keep V4 - dihedral_coeff @dihedral:CA_C!_C!_NC 0.0 2.01 0.0 0.0 # biaryl_3 - dihedral_coeff @dihedral:CA_C!_CA_NC 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_C!_CP_CS 0.0 1.49 0.0 0.0 # biaryl_5 - dihedral_coeff @dihedral:CA_C!_CP_S~ 0.0 1.33 0.0 0.0 # biaryl_7 - dihedral_coeff @dihedral:CA_C!_CR_NA 0.0 2.0 0.0 0.0 # biaryl_9 - dihedral_coeff @dihedral:CA_C!_CR_NB 0.0 1.59 0.0 0.0 # biaryl_10 - dihedral_coeff @dihedral:CA_C!_CR_OA 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CR_SA 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CS_CP 0.0 1.49 0.0 0.0 # biaryl_5 - dihedral_coeff @dihedral:CA_C!_CS_CS 0.0 1.49 0.0 0.0 # biaryl_3,4 - dihedral_coeff @dihedral:CA_C!_CS_CW 0.0 1.49 0.0 0.0 # biaryl_4 - dihedral_coeff @dihedral:CA_C!_CU_NB 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CV_NB__1 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CV_NB__2 0.0 1.59 0.0 0.0 # 4-phenyltriazole - dihedral_coeff @dihedral:CA_C!_CW_CS 0.0 1.49 0.0 0.0 # biaryl_5 - dihedral_coeff @dihedral:CA_C!_CW_NA__1 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CW_NA__2 0.0 2.0 0.0 0.0 # biaryl_7 - dihedral_coeff @dihedral:CA_C!_CW_NS 0.0 3.01 0.0 0.22 # biaryl_8 keep V4 - dihedral_coeff @dihedral:CA_C!_CW_OS 0.0 1.73 0.0 0.0 # biaryl_6 - dihedral_coeff @dihedral:CA_C!_CW_SA 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_C~_CA 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_NA_CW 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_NA_NB 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_NC_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_C!_NX_CW 0.0 1.47 0.0 -0.07 # biaryl_10 - dihedral_coeff @dihedral:CA_C!_NX_NB 0.0 1.76 0.0 0.0 # biaryl_11 - dihedral_coeff @dihedral:CA_C!_N~_CM 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_N~_C~__1 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_N~_C~__2 0.0 1.76 0.0 0.23 # biaryl_62 - dihedral_coeff @dihedral:CA_C=_CM_CT 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CA_C=_CM_HC 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CA_CA_Br_XB 0.000 0.000 0.000 0.0 # halogen bond - dihedral_coeff @dihedral:CA_CA_C!_C! 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_C!_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_C!_NC 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_C=_HC 0.0 0.0 0.0 0.0 # styrene - generic - JT-R remove V3 - - dihedral_coeff @dihedral:CA_CA_CA_Br 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_C! 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_CM 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_CY 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_Cl 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_F~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_I~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CB_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CB_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CM_HC 0.0 0.0 0.0 0.0 # styrene - generic - JT-R remove V3 - - dihedral_coeff @dihedral:CA_CA_CT_Br 0.0 0.0 0.400 0.0 # alkyl bromide - dihedral_coeff @dihedral:CA_CA_CT_N~ 0.0 1.1 2.59 0.47 # VHL_compounds - dihedral_coeff @dihedral:CA_CA_CT_P~ 0.0 0.0 0.00 0.0 # phosphonates - dihedral_coeff @dihedral:CA_CA_Cl_XC 0.000 0.000 0.000 0.0 # halogen bond - dihedral_coeff @dihedral:CA_CA_C|_HC 0.0 0.0 -0.372 0.0 # triene - generic - dihedral_coeff @dihedral:CA_CA_C~_CT 0.0 0.2 0.0 0.0 # aryl ketone - dihedral_coeff @dihedral:CA_CA_C~_HC 0.0 0.2 0.0 0.0 # aryl aldehyde - dihedral_coeff @dihedral:CA_CA_C~_N~ 0.000 1.100 0.0 0.0 # aryl amides - dihedral_coeff @dihedral:CA_CA_C~_OH 0.0 2.100 0.0 0.0 # aryl acid, ester - dihedral_coeff @dihedral:CA_CA_C~_OS 0.0 2.100 0.0 0.0 # aryl acid, ester - dihedral_coeff @dihedral:CA_CA_C~_O~ 0.0 2.100 0.0 0.0 # aryl carbonyl - dihedral_coeff @dihedral:CA_CA_I~_XI 0.000 0.000 0.000 0.0 # halogen bond - dihedral_coeff @dihedral:CA_CA_N2_H~ 0.0 2.133 0.0 0.0 # aniline JT-R 2014/04 fit AA to MP2/au - dihedral_coeff @dihedral:CA_CA_NO_ON 0.0 1.15 0.0 0.0 # nitrobenzene - dihedral_coeff @dihedral:CA_CA_NT_CQ 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:CA_CA_NT_CR 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:CA_CA_NT_CT 0.0 3.880 0.0 0.15 # substituted-aniline JT-R 2014/04 AA/C - dihedral_coeff @dihedral:CA_CA_NT_CW 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:CA_CA_NT_H~ 0.0 2.133 0.0 0.0 # aniline JT-R 2014/04 fit AA to MP2/au - dihedral_coeff @dihedral:CA_CA_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles - dihedral_coeff @dihedral:CA_CA_N~_CQ 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:CA_CA_N~_CR 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:CA_CA_N~_CT 0.0 2.100 0.0 0.0 # N-phenylamide - dihedral_coeff @dihedral:CA_CA_N~_CW 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:CA_CA_N~_C~ 0.0 2.100 0.0 0.0 # N-phenylamide - dihedral_coeff @dihedral:CA_CA_N~_H~ 0.0 2.100 0.0 0.0 # N-phenylamide - dihedral_coeff @dihedral:CA_CA_OS_C~ 0.0 2.500 0.0 0.0 # phenyl acetate - dihedral_coeff @dihedral:CA_CA_OS_P~ 0.0 2.990 0.00 0.0 # PhOPO3 (2-) mll - dihedral_coeff @dihedral:CA_CA_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol JT-R 2014/04 AA/CM1A f - dihedral_coeff @dihedral:CA_CA_SY_CT 0.0 -0.9 0.0 0.0 # sulfone 10/00 B3LYP PhSO2Me - dihedral_coeff @dihedral:CA_CA_SY_N~ 1.656 -0.768 -0.117 0.0 # sulfonamide - dihedral_coeff @dihedral:CA_CA_Si_H~ 0.000 0.000 0.260 0.0 # silane - dihedral_coeff @dihedral:CA_CB_CA_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CB_CB_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CA_CT_CT_C~ -1.697 -0.456 0.585 0.0 # aldehyde & ketone & acyl halide - dihedral_coeff @dihedral:CA_CT_CT_N3 1.000 0.0 0.0 0.0 # phenethylammonium - JACS 119,12292(97 - dihedral_coeff @dihedral:CA_CT_CT_NT -0.800 0.0 0.0 0.0 # phenethylamines - fit " - dihedral_coeff @dihedral:CA_CT_C~_O~ 0.000 0.546 0.000 0.0 # RCOOH acid - dihedral_coeff @dihedral:CA_CT_OH_HO 0.75 0.0 0.0 0.0 # benzyl alcohols OPLS/2020 - dihedral_coeff @dihedral:CA_CT_P~_O2 0.0 0.0 0.00 0.0 # phosphonates - dihedral_coeff @dihedral:CA_CT_P~_OS 2.25 0.0 0.00 0.0 # phosphonates - dihedral_coeff @dihedral:CA_CY_CY_CM 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:CA_CY_CY_CT 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:CA_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:CA_C|_C|_C= 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:CA_C|_C|_CA 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:CA_C|_C|_CT 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:CA_C|_C|_HC 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:CA_C~_N~_CA 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CA_C~_N~_CS 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CA_C~_N~_CW 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CA_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides - dihedral_coeff @dihedral:CA_C~_OH_HO 4.000 5.000 0.00 0.0 # benzoic acids - dihedral_coeff @dihedral:CA_C~_OS_CT 4.000 5.000 0.00 0.0 # benzoic esters - dihedral_coeff @dihedral:CA_NC_CA_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_NC_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_NC_NC_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_NC_NC_CT 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_NM_CT_HC 0.000 0.000 0.000 0.0 # " - dihedral_coeff @dihedral:CA_N~_CT_HC 0.000 0.000 0.000 0.0 # " - dihedral_coeff @dihedral:CA_OS_CA_CA 3.25 2.16 1.28 0.36 # biaryl_ether_1 - dihedral_coeff @dihedral:CA_SY_CM_CM 0.500 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:CA_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:CA_SY_OH_HO 2.0 0.0 0.0 0.0 # sulfonic acid 7/08 B3LYP - dihedral_coeff @dihedral:CB_CA_CB_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CB_CA_N2_H~ 0.0 2.133 0.0 0.0 # aniline-like - dihedral_coeff @dihedral:CB_CB_CB_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CB_CB_CB_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CB_SY_CM_CM 0.500 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:CB_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:CF_CF_CF_CF 6.622 0.948 -1.388 -2.118 # perfluoroalkane JPC 105, 4118 (2001) - dihedral_coeff @dihedral:CF_CF_CF_F~ 0.300 0.0 0.400 0.0 # perfluoroalkane JPC 105, 4118 (2001) - dihedral_coeff @dihedral:CH_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:CH_C2_C2_CH -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:CH_C2_OH_HO 0.300 0.000 1.300 0.0 # Alcohols with scl14 = 2,2 - dihedral_coeff @dihedral:CK_NA_CT_CT__1 2.756 -0.872 -3.680 0.0 # Ping added,nucleoside - dihedral_coeff @dihedral:CK_NA_CT_CT__2 -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CK_NA_CT_OS -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CK_N§_CT_CT -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CK_N§_CT_OS__1 3.132 -1.491 2.744 0.0 # Ping added,nucleoside - dihedral_coeff @dihedral:CK_N§_CT_OS__2 -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CM_C=_C=_CM 1.423 4.055 0.858 0.0 # diene C=C-C=C - dihedral_coeff @dihedral:CM_C=_C=_CT 0.0 0.0 -0.372 0.0 # diene - generic - dihedral_coeff @dihedral:CM_C=_C=_HC 0.0 0.0 -0.372 0.0 # diene - generic - dihedral_coeff @dihedral:CM_C=_CA_CA 0.0 3.431 0.0 0.0 # styrene JT-R 2014/04 to MP2/aug-ccpVT - dihedral_coeff @dihedral:CM_C=_CA_NC 0.797 4.193 -0.564 -0.282 # vinylpyridine - JT-R 2014/04 fit AA t - dihedral_coeff @dihedral:CM_C=_C|_CT 0.0 0.0 -0.372 0.0 # triene - generic - dihedral_coeff @dihedral:CM_C=_C|_HC 0.0 0.0 -0.372 0.0 # triene - generic - dihedral_coeff @dihedral:CM_C=_C~_OH 3.2 -3.0 0.0 0.0 # acrylic acid - dihedral_coeff @dihedral:CM_C=_C~_O~ 2.5 6.0 0.0 0.0 # acrolein - dihedral_coeff @dihedral:CM_CA_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CM_CM_CA_CA 0.0 3.431 0.0 0.0 # styrene JT-R 2014/04 fit to MP2/aug-c - dihedral_coeff @dihedral:CM_CM_CA_NC 0.797 4.193 -0.564 -0.282 # vinylpyridine - JT-R 2014/04 fit AA t - dihedral_coeff @dihedral:CM_CM_CP_SA -2.0 4.2 -0.35 0.0 # 2-vinyl thiophenes JT-R 2014/04 fit A - dihedral_coeff @dihedral:CM_CM_CT_CT 0.346 0.405 -0.904 0.0 # alkenes - dihedral_coeff @dihedral:CM_CM_CT_F~ 0.500 0.0 0.0 0.0 # allyl CF3 - dihedral_coeff @dihedral:CM_CM_CW_CS 0.0 3.431 0.0 0.0 # vinyl pyrrole JT-R 2014/04 - dihedral_coeff @dihedral:CM_CM_CW_NA -0.70 3.60 0.0 0.0 # JT-R 2014/04 fit AA/CM1A to MP2/aug- - dihedral_coeff @dihedral:CM_CM_CW_OA 0.0 3.2 -1.3 0.0 # 2-vinylfuran JT-R 2014/04 fit AA/CM1A - dihedral_coeff @dihedral:CM_CM_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:CM_CM_C~_NM 2.000 0.000 0.0 0.0 # tertiary amide - dihedral_coeff @dihedral:CM_CM_C~_N~ 2.000 0.000 0.0 0.0 # vinyl amides - dihedral_coeff @dihedral:CM_CM_C~_OH 3.2 -3.0 0.0 0.0 # acrylic acid-like - dihedral_coeff @dihedral:CM_CM_C~_O~ 2.5 6.0 0.0 0.0 # acrolein-like - dihedral_coeff @dihedral:CM_CM_OS_CA -3.5 5.0 0.0 0.0 # phenyl vinyl ether wlj 1/19 - dihedral_coeff @dihedral:CM_CM_OS_CT -3.5 3.0 0.0 0.0 # vinyl ether - dihedral_coeff @dihedral:CM_CT_OH_HO -0.9 0.0 0.0 0.0 # allyl alcohols - dihedral_coeff @dihedral:CM_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:CM_CZ_CZ_HC 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:CM_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides - dihedral_coeff @dihedral:CP_CS_CS_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:CQ_N~_CT_CA 0.000 0.000 0.000 0.0 # - dihedral_coeff @dihedral:CQ_N~_CT_CT 0.000 0.000 0.000 0.0 # - dihedral_coeff @dihedral:CR_NA_CT_CT -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CR_NA_CT_C~ 3.42 0.2 -2.51 0.0 # VHL_5 - dihedral_coeff @dihedral:CR_NA_CT_OS -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CR_NB_CU_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CR_NB_CV_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CR_NB_CV_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CR_N§_CT_CT -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CR_N§_CT_OS -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CR_SA_CW_CV 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CS_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:CS_CP_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol - dihedral_coeff @dihedral:CS_CS_C!_NA 2.75 1.21 1.09 0.0 # biaryl_23,24 - dihedral_coeff @dihedral:CS_CS_C~_N~ 0.000 1.100 0.0 0.0 # aryl amides 6/8/06 - dihedral_coeff @dihedral:CS_CS_C~_O~ 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 - dihedral_coeff @dihedral:CS_CS_C~_S= 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 - dihedral_coeff @dihedral:CS_CW_C!_NA 2.75 1.21 1.09 0.0 # biaryl_25-27 - dihedral_coeff @dihedral:CS_CW_CT_CT 0.000 0.000 0.000 0.0 # aromatics JT-R 2014/04 added to pre - dihedral_coeff @dihedral:CS_CW_CT_C~ 0.08 -0.16 -0.33 0.43 # VHL_2 - dihedral_coeff @dihedral:CS_CW_C~_CW 0.000 1.500 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:CS_CW_C~_O~ 0.750 1.500 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:CS_CW_NS_CW 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:CS_CW_NT_CT 0.0 3.880 0.0 0.15 # substituted-aniline JT-R 2014/04 copy - dihedral_coeff @dihedral:CS_CW_NT_H~ 0.0 2.133 0.0 0.0 # aniline-like 2014/04 JT-R copy for 2- - dihedral_coeff @dihedral:CS_CW_OA_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CS_CW_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol - dihedral_coeff @dihedral:CS_C~_N~_CA 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CS_C~_N~_CS 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CS_C~_N~_CW 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CS_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides 6/8/06 - dihedral_coeff @dihedral:CT_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:CT_C=_C=_CM 0.900 0.230 -0.505 0.0 # 2-Me-1,3-butadiene - dihedral_coeff @dihedral:CT_C=_C=_CT 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:CT_C=_C=_HC 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:CT_C=_C|_CT 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:CT_CA_CA_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CT_CA_CA_CT 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CT_CM_C=_C= 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CT_CM_C=_CT 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CT_CM_C=_HC 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CT_CM_CA_CA 0.205 -0.531 0.000 0.0 # 1-methylstyrene - dihedral_coeff @dihedral:CT_CM_CM_CT 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CT_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CT_CM_CM_OH 0.0 14.0 0.0 0.0 # vinyl alcohol - dihedral_coeff @dihedral:CT_CM_CM_OS 0.0 14.0 0.0 0.0 # vinyl ether - dihedral_coeff @dihedral:CT_CM_CT_CT 2.817 -0.169 0.543 0.0 # alkenes - dihedral_coeff @dihedral:CT_CM_C°_CM 0.0 0.0 0.0 0.0 # allenes - dihedral_coeff @dihedral:CT_CP_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:CT_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:CT_CT_C+_CT 0.0 -1.0 0.00 0.0 # carbocation - dihedral_coeff @dihedral:CT_CT_C+_HC 0.0 -1.0 0.00 0.0 # carbocation - dihedral_coeff @dihedral:CT_CT_CA_CA 0.000 0.150 0.000 0.0 # ethyl benzene - dihedral_coeff @dihedral:CT_CT_CA_NC 0.0 0.0 0.418 0.183 # 2-ethylpyridine JT-R 2014/04 fit AA t - dihedral_coeff @dihedral:CT_CT_CQ_NC 0.0 0.5 -0.5 0.0 # diazine - dihedral_coeff @dihedral:CT_CT_CT_Br 0.0 0.0 0.400 0.0 # alkyl bromide - dihedral_coeff @dihedral:CT_CT_CT_CA 0.000 0.000 0.000 0.0 # alkyl benzenes - dihedral_coeff @dihedral:CT_CT_CT_CO 0.850 -0.200 0.200 0.0 # hydrocarbon OPLS/2020 - dihedral_coeff @dihedral:CT_CT_CT_CT__1 0.850 -0.200 0.200 0.0 # hydrocarbon OPLS/2020 - dihedral_coeff @dihedral:CT_CT_CT_CT__2 1.100 -0.200 0.200 0.0 # butane only OPLS/2020 - dihedral_coeff @dihedral:CT_CT_CT_CZ 0.000 -0.650 0.0 0.0 # alkyne, nitrile - dihedral_coeff @dihedral:CT_CT_CT_Cl 0.0 0.0 0.400 0.0 # alkyl chloride - dihedral_coeff @dihedral:CT_CT_CT_C~__1 -3.185 -0.825 0.493 0.0 # carboxylate ion - dihedral_coeff @dihedral:CT_CT_CT_C~__2 -1.697 -0.456 0.585 0.0 # aldehyde & ketone & acyl halide - dihedral_coeff @dihedral:CT_CT_CT_C~__3 -1.267 0.479 -0.486 0.0 # Chi-2 Gln OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_CT_C~__4 -0.885 1.025 -1.293 0.0 # Chi-2 Glu OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_CT_F~ 0.300 -0.4 0.400 0.0 # alkyl fluoride - dihedral_coeff @dihedral:CT_CT_CT_I~ 0.0 0.0 0.400 0.0 # alkyl iodide - dihedral_coeff @dihedral:CT_CT_CT_N3 2.732 -0.229 0.485 0.0 # ammonium ion all-atom - dihedral_coeff @dihedral:CT_CT_CT_NT 2.392 -0.674 0.550 0.0 # amine all-atom - dihedral_coeff @dihedral:CT_CT_CT_OH__1 2.0 -0.20 0.0 0.0 # alcohols OPLS/2020 - dihedral_coeff @dihedral:CT_CT_CT_OH__2 -1.552 0.0 0.000 0.0 # polyols AA - dihedral_coeff @dihedral:CT_CT_CT_OS 1.3 -0.50 0.0 0.0 # ethers OPLS/2020 - dihedral_coeff @dihedral:CT_CT_CT_SH 1.262 -0.198 0.465 0.0 # thiol all-atom (mod 11/99) - dihedral_coeff @dihedral:CT_CT_CT_SY 1.262 -0.198 0.465 0.0 # (mod 11/99) - dihedral_coeff @dihedral:CT_CT_CT_Si 0.400 0.000 0.200 0.0 # silane 1-silabutane - dihedral_coeff @dihedral:CT_CT_CT_S~ -1.565 -0.009 -0.450 0.0 # sulfide all-atom, Met OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_CW_NA 1.244 0.000 0.167 0.0 # 2-alkyl pyrrole - JT-R 2014/04 AA/CM1 - dihedral_coeff @dihedral:CT_CT_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:CT_CT_C~_Br 0.0 0.0 0.0 0.0 # acyl halide - dihedral_coeff @dihedral:CT_CT_C~_CT 1.454 -0.144 -0.775 0.0 # ketone - dihedral_coeff @dihedral:CT_CT_C~_Cl 0.0 0.0 0.0 0.0 # acyl halide - dihedral_coeff @dihedral:CT_CT_C~_F~ 0.0 0.0 0.0 0.0 # acyl halide - dihedral_coeff @dihedral:CT_CT_C~_HC 0.0 0.0 0.0 0.0 # aldehyde - dihedral_coeff @dihedral:CT_CT_C~_N~__1 1.779 0.419 -0.110 0.0 # Psi' peptides AA/M - dihedral_coeff @dihedral:CT_CT_C~_N~__2 2.844 -0.361 -0.325 0.0 # propanamide OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_C~_N~__3 3.260 0.440 0.600 0.0 # lastl (psi) torsion for beta-3-peptid - dihedral_coeff @dihedral:CT_CT_C~_N~__4 5.029 0.719 2.240 0.0 # Psi' Pro OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_C~_N~__5 1.494 -0.511 0.125 0.0 # Chi-2 Asn OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_C~_O2 0.000 1.000 1.350 0.0 # Chi-2 Asp OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_C~_OH__1 1.000 0.546 0.450 0.0 # RCOOH acid - dihedral_coeff @dihedral:CT_CT_C~_OH__2 0.0 1.412 0.00 0.0 # dicarboxylic acid - dihedral_coeff @dihedral:CT_CT_C~_OS 0.000 0.000 -0.5530 0.0 # esters - dihedral_coeff @dihedral:CT_CT_C~_O~__1 0.000 0.000 0.000 0.0 # peptides - dihedral_coeff @dihedral:CT_CT_C~_O~__2 0.406 1.304 0.139 0.0 # propanamide OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_C~_O~__3 0.000 0.546 0.000 0.0 # RCOOH acid - dihedral_coeff @dihedral:CT_CT_C~_O~__4 -0.750 -0.550 -0.250 0.0 # dicarboxylic acid - dihedral_coeff @dihedral:CT_CT_C~_O~__5 -0.277 1.228 -0.694 0.0 # aldehyde & ketone & acyl halide - dihedral_coeff @dihedral:CT_CT_C~_O~__6 -1.000 -1.900 -0.900 0.0 # 1,2-diacid monoanion - dihedral_coeff @dihedral:CT_CT_C~_O~__7 1.656 1.304 0.439 0.0 # Chi-2' Asn OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_N2_CA 1.829 0.243 -0.498 0.0 # ethylguanidinium ion - dihedral_coeff @dihedral:CT_CT_N2_H3 -0.190 -0.417 0.418 0.0 # guanidinium - dihedral_coeff @dihedral:CT_CT_N2_H~ -0.190 -0.417 0.418 0.0 # guanidinium - dihedral_coeff @dihedral:CT_CT_N3_CT 1.4379 -0.1238 0.2639 0.0 # 2ary ammonium - dihedral_coeff @dihedral:CT_CT_N3_H~ 0.000 0.000 0.347 0.0 # ammonium ion all-atom - dihedral_coeff @dihedral:CT_CT_NC_NZ 0.0 0.0 0.0 0.0 # azides - dihedral_coeff @dihedral:CT_CT_NM_CT 2.859 2.058 -11.266 0.0 # - dihedral_coeff @dihedral:CT_CT_NO_ON 0.0 0.40 0.0 0.0 # nitroethane - dihedral_coeff @dihedral:CT_CT_NT_H~__1 -0.190 -0.417 0.418 0.0 # amine all-atom See 197. - dihedral_coeff @dihedral:CT_CT_NT_H~__2 0.000 4.000 0.000 0.0 # azetidine - 4 membered cyclic amines - dihedral_coeff @dihedral:CT_CT_NT_H~__3 0.200 -0.417 0.418 0.0 # pyrrolidine 5 membered cyclic amines - dihedral_coeff @dihedral:CT_CT_NT_H~__4 0.819 -0.417 0.418 0.0 # cyclic amines - dihedral_coeff @dihedral:CT_CT_NT_H~__5 1.522 -0.417 0.418 0.0 # cyclic 1,4-diamines - dihedral_coeff @dihedral:CT_CT_N~_CT 2.859 2.058 -11.266 0.0 # " chi4 CG-CD-N-CA - dihedral_coeff @dihedral:CT_CT_N~_SY 2.929 -2.533 0.497 0.0 # sulfonamide - dihedral_coeff @dihedral:CT_CT_OH_HO__1 -0.5 0.2 0.3 0.0 # alcohols OPLS/2020 - dihedral_coeff @dihedral:CT_CT_OH_HO__2 2.674 -2.883 1.026 0.0 # hexopyranoses - dihedral_coeff @dihedral:CT_CT_OS_C~ -1.220 -0.126 0.4220 0.0 # esters - dihedral_coeff @dihedral:CT_CT_OS_P~ -1.42 -0.62 0.1 0.0 # methyl ethyl phosphate - dihedral_coeff @dihedral:CT_CT_P+_CT 1.000 -0.500 0.500 0.0 # " - dihedral_coeff @dihedral:CT_CT_SH_HS -0.759 -0.282 0.680 0.0 # thiol all-atom (mod 11/99) - dihedral_coeff @dihedral:CT_CT_SY_CT 0.0 0.0 0.0 0.0 # sulfone - dihedral_coeff @dihedral:CT_CT_SY_OY 0.0 0.0 0.0 0.0 # sulfone - dihedral_coeff @dihedral:CT_CT_Si_CT 0.800 0.000 0.200 0.0 # silane 2-silabutane - dihedral_coeff @dihedral:CT_CT_Si_H~ 0.000 0.000 0.260 0.0 # silane 1-silapropane - dihedral_coeff @dihedral:CT_CT_S~_CT 0.925 -0.576 0.677 0.0 # sulfide all-atom - dihedral_coeff @dihedral:CT_CT_S~_S~ 1.941 -0.836 0.935 0.0 # disulfide all-atom - dihedral_coeff @dihedral:CT_CW_OA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans - dihedral_coeff @dihedral:CT_CY_CM_CM 0.000 0.500 0.000 0.0 # vinylcyclopropane 6/23 - dihedral_coeff @dihedral:CT_CY_CY_CT 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:CT_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:CT_CZ_CZ_CM 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:CT_CZ_CZ_CT 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:CT_CZ_CZ_C| 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:CT_C|_C=_CT 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:CT_C|_C=_HC 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:CT_C|_CA_CA 0.205 -0.531 0.000 0.0 # 1-methylstyrene - dihedral_coeff @dihedral:CT_C|_C|_C= 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:CT_C|_C|_CT 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:CT_C~_C=_CM 0.8 -3.0 0.0 0.0 # methyl vinyl ketone - dihedral_coeff @dihedral:CT_C~_C~_CT 0.700 -1.500 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:CT_C~_NC_CT 0.0 14.0 0.0 0.0 # imine - dihedral_coeff @dihedral:CT_C~_NM_CT 0.000 4.900 0.000 0.0 # tert. amides 2/29/04 - dihedral_coeff @dihedral:CT_C~_N~_CA 2.300 6.089 0.000 0.0 # - dihedral_coeff @dihedral:CT_C~_N~_CT 2.300 6.089 0.000 0.0 # amides - V1 changed to 2.3 - dihedral_coeff @dihedral:CT_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides - dihedral_coeff @dihedral:CT_C~_N~_OH 4.542 6.603 1.045 0.0 # hydroxamic acids - dihedral_coeff @dihedral:CT_C~_OH_HO__1 1.500 5.500 0.00 0.0 # carboxylic acid - aliphatic - dihedral_coeff @dihedral:CT_C~_OH_HO__2 3.200 4.900 0.000 0.0 # 1,2-diacid monoanion - dihedral_coeff @dihedral:CT_C~_OS_CA 1.500 5.000 0.000 0.0 # phenyl acetate - dihedral_coeff @dihedral:CT_C~_OS_CT 4.669 5.124 0.0000 0.0 # esters - dihedral_coeff @dihedral:CT_N2_CA_N2 0.000 7.936 0.000 0.0 # methylguanidinium ion - dihedral_coeff @dihedral:CT_N2_CT_HC 0.000 0.000 0.000 0.0 # tert. amide - dihedral_coeff @dihedral:CT_N3_CA_CA 0.000 0.000 0.000 0.0 # anilinium ion - dihedral_coeff @dihedral:CT_NC_NC_CT 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CT_NC_NZ_NZ 0.0 0.0 0.0 0.0 # azides - dihedral_coeff @dihedral:CT_NM_CT_CT 4.753 -0.734 0.00 0.0 # - dihedral_coeff @dihedral:CT_NM_CT_C~ -1.737 1.251 -3.501 0.0 # - dihedral_coeff @dihedral:CT_NM_CT_HC 0.000 0.000 0.000 0.0 # tert. amide - dihedral_coeff @dihedral:CT_NS_CW_C! 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:CT_NS_CW_CS 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:CT_NT_CP_SA -1.10 0.12 0.0 0.6 # 2-amino thiophenes JT-R 2014/04 fit A - dihedral_coeff @dihedral:CT_NT_CT_CT__1 0.416 -0.128 0.695 0.0 # amine (repeated here so taken first b - dihedral_coeff @dihedral:CT_NT_CT_CT__2 1.536 -0.128 0.695 0.0 # exocyclic amines - dihedral_coeff @dihedral:CT_NT_CT_CT__3 1.464 -0.128 0.695 0.0 # exocyclic 1,4-diamines - dihedral_coeff @dihedral:CT_NT_CT_CT__4 0.416 -0.128 0.695 0.0 # amine all-atom - dihedral_coeff @dihedral:CT_NT_NT_CT 0.0 0.0 0.3 0.0 # generic hydrazines - dihedral_coeff @dihedral:CT_NT_NT_H~ 0.0 0.0 0.3 0.0 # generic - dihedral_coeff @dihedral:CT_NT_OH_HO 0.0 0.0 0.3 0.0 # generic - dihedral_coeff @dihedral:CT_NT_OS_CT 0.0 0.0 0.3 0.0 # generic hydroxylamines - dihedral_coeff @dihedral:CT_NY_CA_NC 0.000 3.651 0.000 0.0 # neutral arg - dihedral_coeff @dihedral:CT_N~_CT_CT 4.753 -0.734 0.00 0.0 # " CD-N-CA-CB JT-R 2/10/97 - dihedral_coeff @dihedral:CT_N~_CT_C~ -1.737 1.251 -3.501 0.0 # Proline phi CD-N-CA-C (fit to AM1) - dihedral_coeff @dihedral:CT_N~_CT_HC 0.000 0.000 0.000 0.0 # tert. amide - dihedral_coeff @dihedral:CT_N~_SY_CA 2.074 -2.966 2.473 0.0 # sulfonamide - dihedral_coeff @dihedral:CT_OS_CA_CA 0.0 3.37 0.0 0.30 # anisole JT-R 2014/04 fit to MP2/aug-c - dihedral_coeff @dihedral:CT_OS_CA_NC 0.0 4.7 0.0 0.0 # 2-methoxypyridine JT-R 2014/04 fit C - dihedral_coeff @dihedral:CT_OS_CM_CT 0.250 -0.25 0.500 0.0 # ethers AA OPLS/2020 - dihedral_coeff @dihedral:CT_OS_CO_CT 0.250 -0.25 0.500 0.0 # ethers AA OPLS/2020 - dihedral_coeff @dihedral:CT_OS_CO_OH -0.375 -1.358 0.004 0.0 # hexopyranoses - dihedral_coeff @dihedral:CT_OS_CO_OS -0.375 -1.358 0.004 0.0 # hexopyranoses - dihedral_coeff @dihedral:CT_OS_CP_SA 0.61 0.0 0.5 0.0 # 2-methoxy thiophenes JT-R 2014/04 fit - dihedral_coeff @dihedral:CT_OS_CQ_NC 0.0 5.2 0.0 0.0 # diazine - dihedral_coeff @dihedral:CT_OS_CT_CT 0.250 -0.25 0.500 0.0 # ethers AA OPLS/2020 - dihedral_coeff @dihedral:CT_OS_CW_CS 0.0 3.37 0.0 0.30 # - JT-R 2014/04 added for 2-MeOPyrrol - dihedral_coeff @dihedral:CT_OS_CW_NA 1.165 0.285 0.0 0.0 # 2-MeOPyrrole JT-R 2014/04 fit AA/CM1A - dihedral_coeff @dihedral:CT_P~_OS_CT 3.5 -3.3 1.50 0.0 # phosphonates - dihedral_coeff @dihedral:CT_SY_CM_CM 0.500 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:CT_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:CT_SY_OH_HO -0.75 0.0 0.0 0.0 # sulfonic acid 7/08 B3LYP - dihedral_coeff @dihedral:CT_Si_CT_HC 0.000 0.000 0.180 0.0 # silane 2-silapropane - dihedral_coeff @dihedral:CT_Si_OH_HO 0.000 0.000 0.180 0.0 # tentative - dihedral_coeff @dihedral:CT_Si_OS_CT 1.000 0.000 0.000 0.0 # tentative - dihedral_coeff @dihedral:CT_Si_Si_CT 1.000 -0.200 0.000 0.0 # disilane - dihedral_coeff @dihedral:CT_Si_Si_H~ 0.000 0.000 0.100 0.0 # disilane - dihedral_coeff @dihedral:CT_S~_CA_CA 0.000 2.151 0.000 0.295 # thioanisole JT-R 2014/04 fit AA,CM1A - dihedral_coeff @dihedral:CT_S~_CA_NC 1.51 4.0 0.7 0.0 # 2-thiomethylpyridine JT-R 2014/04 fit - dihedral_coeff @dihedral:CT_S~_CP_SA 0.33 -2.30 0.275 0.0 # 2-thiol thiophenes JT-R 2014/04 fit A - dihedral_coeff @dihedral:CT_S~_CQ_NC 0.0 4.8 0.0 0.0 # diazine - dihedral_coeff @dihedral:CT_S~_CW_CS 0.000 2.660 0.000 0.326 # copy for methylthiopyrrole JT-R - dihedral_coeff @dihedral:CT_S~_CW_NA 0.556 -3.865 0.0 0.0 # 2-thiomethoxypyrrole JT-R 2014/04 fit - dihedral_coeff @dihedral:CT_S~_S~_CT 0.000 -7.414 1.705 0.0 # disulfide all-atom - dihedral_coeff @dihedral:CU_CW_OA_CR 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CU_CW_SA_CR 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CW_CS_C!_NA 1.5 1.5 0.87 0.0 # biaryl_23 - dihedral_coeff @dihedral:CW_CS_CB_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CW_CS_CS_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans - dihedral_coeff @dihedral:CW_CS_C~_N~ 0.000 1.100 0.0 0.0 # aryl amides 6/8/06 - dihedral_coeff @dihedral:CW_CS_C~_O~ 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 - dihedral_coeff @dihedral:CW_CS_C~_S= 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 - dihedral_coeff @dihedral:CW_CU_C!_CA -0.400 -0.300 0.500 0.0 # biaryl 4-pyridyltriazole djc 3/15 - dihedral_coeff @dihedral:CW_CV_CT_C~ 0.000 0.000 0.000 0.0 # VHL_3 - dihedral_coeff @dihedral:CW_CW_N~_C~ 0.0 3.0 0.0 0.0 # - dihedral_coeff @dihedral:CW_C~_N~_CA 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CW_C~_N~_CS 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CW_C~_N~_CW 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CW_NA_CT_C~ 1.82 -0.78 -1.92 0.0 # VHL_5 - dihedral_coeff @dihedral:CW_NA_CW_C! 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:CW_NA_CW_CS 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:CW_NX_C!_NA 0.0 1.28 0.65 -0.23 # biaryl_30 - dihedral_coeff @dihedral:CW_OA_CR_NB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CW_OA_CW_OS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2MeOFuran - dihedral_coeff @dihedral:CW_OA_CW_S~ 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2MeOFuran - dihedral_coeff @dihedral:CW_SA_CR_NB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CY_CA_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CY_CW_OA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans - dihedral_coeff @dihedral:CY_CY_CA_CA 0.0 1.9 0.0 0.0 # cyclopropylbenzene 2014/04 JT-R fit - dihedral_coeff @dihedral:CY_CY_CA_NC -0.7 4.30 1.1 0.0 # cyclopropylpyridine JT-R 2014/04 fit - dihedral_coeff @dihedral:CY_CY_CM_CM 1.000 2.000 1.000 0.0 # vinylcyclopropane 6/23 - dihedral_coeff @dihedral:CY_CY_CW_CS 0.0 1.9 0.0 0.0 # cyclopropylpyrrole 2014/04 JT-R fit - dihedral_coeff @dihedral:CY_CY_CW_OA -0.129 -0.71 2.18 0.0 # 2-cyclopropylfuran JT-R 2014/04 fit A - dihedral_coeff @dihedral:CY_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:CY_CY_C^_N^ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:CY_CY_C^_O~ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:CY_CY_N~_H~ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:CY_C^_N^_CA 2.300 6.089 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:CY_C^_N^_CT 2.300 6.089 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:CY_C^_N^_CY 2.300 6.089 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:CY_C^_N^_H~ 0.000 4.900 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:CY_N~_CT_CT 2.300 6.089 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:CZ_CM_CM_CT 0.0 14.0 0.0 0.0 # enyne - dihedral_coeff @dihedral:CZ_CM_CM_HC 0.0 14.0 0.0 0.0 # enyne - dihedral_coeff @dihedral:CZ_CZ_CM_CT 0.000 0.000 0.000 0.0 # enynes - dihedral_coeff @dihedral:CZ_CZ_CM_HC 0.000 0.000 0.000 0.0 # enynes - dihedral_coeff @dihedral:C^_CY_N~_H~ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:Cl_CM_CM_Cl -1.6 14.0 0.0 0.0 # chloroalkene - dihedral_coeff @dihedral:Cl_CM_CM_HC 0.0 14.0 0.0 0.0 # chloroalkene - dihedral_coeff @dihedral:Cl_CT_CA_CA 0.000 -0.400 0.000 0.0 # chloromethyl benzene - Theochem 418(1 - dihedral_coeff @dihedral:Cl_CT_CT_Cl -0.25 0.0 0.000 0.0 # dichloride - dihedral_coeff @dihedral:Cl_CT_C~_N~ 0.650 0.000 0.000 0.0 # 2-chloroamide wlj fit to 6-31G* - dihedral_coeff @dihedral:Cl_CT_C~_O~ -0.650 0.000 0.000 0.0 # 2-chloroamide wlj fit to 6-31G* - dihedral_coeff @dihedral:C|_C!_C!_NC 0.0 2.01 0.0 0.0 # biaryl_22 - dihedral_coeff @dihedral:C|_C!_CP_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C|_C!_CP_S~ 0.0 1.33 0.0 0.0 # biaryl_26 - dihedral_coeff @dihedral:C|_C!_CR_NA 0.0 2.0 0.0 0.0 # biaryl_29 - dihedral_coeff @dihedral:C|_C!_CR_NB 0.0 1.59 0.0 0.0 # biaryl_29 - dihedral_coeff @dihedral:C|_C!_CS_CP 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C|_C!_CS_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C|_C!_CS_CW 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C|_C!_CW_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C|_C!_CW_NA 0.0 2.0 0.0 0.0 # biaryl_27 - dihedral_coeff @dihedral:C|_C!_CW_NS 0.0 3.01 0.0 0.22 # biaryl_28 keep V4 - dihedral_coeff @dihedral:C|_C!_CW_OS 0.0 1.73 0.0 0.0 # biaryl_25 - dihedral_coeff @dihedral:C|_C!_NX_CW 0.0 1.47 0.0 -0.07 # biaryl_30 - dihedral_coeff @dihedral:C|_C=_CM_CT 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:C|_C=_CM_HC 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:C|_CA_CA_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C|_CA_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C|_C|_C=_CM 1.423 4.055 0.858 0.0 # triene C=C-C=C - dihedral_coeff @dihedral:C|_C|_C=_CT 0.0 0.0 -0.372 0.0 # triene - generic - dihedral_coeff @dihedral:C|_C|_C=_HC 0.0 0.0 -0.372 0.0 # triene - generic - dihedral_coeff @dihedral:C|_C|_CA_CA 1.241 3.353 -0.286 0.0 # stilbene - dihedral_coeff @dihedral:C|_C|_CT_CT 0.346 0.405 -0.904 0.0 # alkenes - dihedral_coeff @dihedral:C|_C|_C|_C= 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:C|_C|_C|_CA 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:C|_C|_C|_CT 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:C|_C|_C|_C| 1.423 4.055 0.858 0.0 # polyene C=C-C=C - dihedral_coeff @dihedral:C|_C|_C|_HC 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:C|_C|_C~_OH 3.2 -3.0 0.0 0.0 # acrylic acid-like - dihedral_coeff @dihedral:C|_C|_C~_O~ 2.5 6.0 0.0 0.0 # acrolein-like - dihedral_coeff @dihedral:C~_C=_C=_C~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C~_C=_CM_N~ 0.0 14.0 0.0 0.0 # conj. amide - dihedral_coeff @dihedral:C~_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:C~_CM_CM_N~ 0.0 14.0 0.0 0.0 # conj. amide - dihedral_coeff @dihedral:C~_CT_CT_CA -1.406 1.777 0.000 0.0 # Chi-1' Phe, Tyr OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__1 -2.060 -0.313 0.315 0.0 # butanamide - dihedral_coeff @dihedral:C~_CT_CT_CT__2 -1.751 1.606 0.000 0.0 # Chi-1' Leu OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__3 2.994 0.252 0.300 0.0 # Chi-1 Val,Ile OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__4 -1.422 1.068 0.000 0.0 # Chi-1' Val,Ile OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__5 -0.911 0.699 0.000 0.0 # Chi-1' Met OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__6 -1.764 0.700 0.000 0.0 # Chi-1' Glu OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__7 -2.538 0.911 0.000 0.0 # Chi-1' Gln,Glh,Lys,Lyn,Arn OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__8 -1.971 0.770 0.000 0.0 # Chi-1' Arg OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__9 -4.16 -0.76 0.96 0.16 # alkyl_hydantoin - dihedral_coeff @dihedral:C~_CT_CT_CV -1.282 1.645 -0.017 0.0 # Chi-1' Hie OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CW -1.282 1.645 -0.017 0.0 # Chi-1' Hie OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CX -1.708 1.516 -0.502 0.0 # Chi-1' Hip OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_C~__1 -0.550 0.000 1.000 0.0 # dicarboxylic acid - dihedral_coeff @dihedral:C~_CT_CT_C~__2 0.800 0.000 0.900 0.0 # 1,2-diacid monoanion - dihedral_coeff @dihedral:C~_CT_CT_C~__3 1.543 0.696 0.000 0.0 # Chi-1' Asp,Ash OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_C~__4 0.598 1.558 0.255 0.0 # Chi-1' Asn OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_HC 0.0 0.0 0.074 0.0 # dicarboxylic acid - dihedral_coeff @dihedral:C~_CT_CT_OH -5.793 0.405 0.000 0.0 # Chi-1 for Ser & Thr OPLS-AA/M - dihedral_coeff @dihedral:C~_C~_CT_HC 0.000 0.000 0.085 0.0 # dicarbonyls " - dihedral_coeff @dihedral:C~_C~_N~_CT 0.400 4.900 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:C~_C~_OH_HO 3.000 5.500 0.00 0.0 # oxalic acid, etc. - dihedral_coeff @dihedral:C~_N=_C=_CM 0.000 1.300 2.200 0.0 # azadiene fit to Wiberg MP3 - dihedral_coeff @dihedral:C~_NC_OH_HO 3.0 3.0 0.0 0.0 # oxime B3LYP/6-31G* - dihedral_coeff @dihedral:C~_NC_OS_CT 3.0 3.0 0.0 0.0 # oxime 11/00 - dihedral_coeff @dihedral:C~_NM_CT_CT -1.396 -0.427 0.000 0.0 # tertiary amide - dihedral_coeff @dihedral:C~_NM_CT_HC 0.000 0.000 -0.139 0.0 # tertiary amide - dihedral_coeff @dihedral:C~_N~_CT_CT__1 -0.682 0.130 0.338 0.0 # Phi' peptides AA/M - dihedral_coeff @dihedral:C~_N~_CT_CT__2 -1.396 -0.427 0.000 0.0 # N-ethylformamide - dihedral_coeff @dihedral:C~_N~_CT_CT__3 1.130 -1.420 0.440 0.0 # first (theta) torsion for beta-3-pept - dihedral_coeff @dihedral:C~_N~_CT_C~ -2.511 0.210 -0.200 0.0 # Phi peptides AA/M - dihedral_coeff @dihedral:C~_N~_CT_HC__1 0.0 0.0 0.0 0.0 # Phi" peptides AA - dihedral_coeff @dihedral:C~_N~_CT_HC__2 0.000 0.000 -0.139 0.0 # N-methylformamide - dihedral_coeff @dihedral:C~_N~_CY_CY__1 -1.396 -0.427 0.000 0.0 # small ring - dihedral_coeff @dihedral:C~_N~_CY_CY__2 -0.71 2.1 -1.83 0.0 # biaryl_ether_15_scan_2 - dihedral_coeff @dihedral:C~_N~_CY_C^ -1.396 -0.427 0.000 0.0 # small ring - dihedral_coeff @dihedral:C~_N~_OH_HO 5.519 -6.700 0.581 0.0 # hydroxamic acids - dihedral_coeff @dihedral:C~_OS_CT_HC 0.000 0.000 0.1980 0.0 # esters - dihedral_coeff @dihedral:F~_CF_CF_F~ -2.5 0.0 0.250 0.0 # perfluoroalkane JPC 105, 4118 (2001) - dihedral_coeff @dihedral:F~_CT_CA_CA 0.000 0.450 0.000 0.0 # fluoromethyl benzene - Theochem 418(1 - dihedral_coeff @dihedral:F~_CT_CT_Cl -1.0 0.0 0.250 0.0 # 1,2-chlorofluoro ethane - dihedral_coeff @dihedral:F~_CT_CT_F~ -2.5 0.0 0.250 0.0 # 1,2-difluoride - dihedral_coeff @dihedral:F~_CT_CT_HC 0.000 0.000 0.3137 0.0 # trifluoroethanol - dihedral_coeff @dihedral:F~_CT_CT_OH 0.000 0.000 0.5401 0.0 # trifluoroethanol - dihedral_coeff @dihedral:H3_N3_CA_CA 0.000 0.000 0.000 0.0 # anilinium - dihedral_coeff @dihedral:H3_N3_CT_HC 0.000 0.000 0.300 0.0 # ammonium - dihedral_coeff @dihedral:HA_CA_C!_C! 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_C!_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_Br 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_CT 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_Cl 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_F~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_I~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_NT 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CB_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CB_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CU_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CM_C!_N~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CP_CS_CS 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:HA_CS_CP_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CS_CS_CP 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CS_CS_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CS_CS_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CS_CW_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_CS_CS 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_CV_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_CW_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_NA_CW 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_NS_CT 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_NS_CW 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_OA_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_SA_CR 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HC_C=_C=_HC 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:HC_C=_CA_NC 0.000 0.000 0.000 0.0 # vinylpyridine - JT-R 2014/04 - dihedral_coeff @dihedral:HC_C=_CP_SA 0.000 0.000 0.000 0.0 # vinylthiophene - JT-R 2014/04 - dihedral_coeff @dihedral:HC_C=_C|_CT 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:HC_C=_C|_HC 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:HC_C=_N=_C~ 0.0 0.0 -0.372 0.0 # azadiene - dihedral_coeff @dihedral:HC_CM_C=_C= 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:HC_CM_C=_CT 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:HC_CM_C=_HC 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:HC_CM_CA_NC 0.000 0.000 0.000 0.0 # vinylpyridine - JT-R 2014/04 - dihedral_coeff @dihedral:HC_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:HC_CM_CM_OH 0.0 14.0 0.0 0.0 # vinyl alcohol - dihedral_coeff @dihedral:HC_CM_CM_OS 0.0 14.0 0.0 0.0 # vinyl ether - dihedral_coeff @dihedral:HC_CM_CP_SA 0.000 0.000 0.000 0.0 # vinylthiophene - JT-R 2014/04 - dihedral_coeff @dihedral:HC_CM_CT_CT 0.000 0.000 0.300 0.0 # hydrocarbon - dihedral_coeff @dihedral:HC_CM_CT_HC 0.000 0.000 0.318 0.0 # alkene - dihedral_coeff @dihedral:HC_CM_C~_NM 0.000 0.000 0.000 0.0 # - dihedral_coeff @dihedral:HC_CM_C~_N~ 0.000 0.000 0.000 0.0 # - dihedral_coeff @dihedral:HC_CM_C~_O~ 0.000 0.000 0.000 0.0 # - dihedral_coeff @dihedral:HC_CM_C°_CM 0.0 0.0 0.0 0.0 # allenes - dihedral_coeff @dihedral:HC_CM_OS_CT 0.0 0.0 0.76 0.0 # ethers AA - dihedral_coeff @dihedral:HC_CO_CA_CA 0.000 0.000 0.000 0.0 # phenylacetal - dihedral_coeff @dihedral:HC_CO_CT_CT 0.000 0.000 0.300 0.0 # acetal - dihedral_coeff @dihedral:HC_CO_OS_CT 0.0 0.0 0.76 0.0 # ethers AA - dihedral_coeff @dihedral:HC_CT_C=_C= 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 - dihedral_coeff @dihedral:HC_CT_C=_CM 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 - dihedral_coeff @dihedral:HC_CT_C=_C| 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 - dihedral_coeff @dihedral:HC_CT_CA_CA 0.000 0.000 0.000 0.0 # ethyl benzene, toluene - dihedral_coeff @dihedral:HC_CT_CM_C= 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 - dihedral_coeff @dihedral:HC_CT_CM_CM 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 - dihedral_coeff @dihedral:HC_CT_CM_CT 0.0 0.0 0.300 0.0 # alkenes - dihedral_coeff @dihedral:HC_CT_CM_C° 0.0 0.0 -0.250 0.0 # allenes B3LYP/631Gdp - dihedral_coeff @dihedral:HC_CT_CO_OS 0.0 0.0 0.300 0.0 # alcohols, ethers AA - dihedral_coeff @dihedral:HC_CT_CT_Br 0.0 0.0 0.400 0.0 # alkyl bromide - dihedral_coeff @dihedral:HC_CT_CT_CA 0.000 0.000 0.462 0.0 # ethyl benzene - dihedral_coeff @dihedral:HC_CT_CT_CK 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CT_CM 0.000 0.000 0.366 0.0 # alkene - dihedral_coeff @dihedral:HC_CT_CT_CO 0.000 0.000 0.300 0.0 # acetal - dihedral_coeff @dihedral:HC_CT_CT_CQ 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CT_CR 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CT_CS 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CT_CT 0.000 0.000 0.300 0.0 # hydrocarbon - dihedral_coeff @dihedral:HC_CT_CT_CU 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CT_CV 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CT_CW 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CT_CZ 0.000 0.000 0.366 0.0 # alkyne, nitrile - dihedral_coeff @dihedral:HC_CT_CT_Cl 0.0 0.0 0.400 0.0 # alkyl chloride - dihedral_coeff @dihedral:HC_CT_CT_C| 0.000 0.000 0.366 0.0 # alkene - dihedral_coeff @dihedral:HC_CT_CT_C~ 0.000 0.000 -0.100 0.0 # all carbonyls - dihedral_coeff @dihedral:HC_CT_CT_C⟮ 0.000 0.000 -0.076 0.0 # aldehyde & ketone & acyl halide - dihedral_coeff @dihedral:HC_CT_CT_F~ 0.0 0.0 0.400 0.0 # alkyl fluoride - dihedral_coeff @dihedral:HC_CT_CT_HC 0.000 0.000 0.300 0.0 # hydrocarbon 11/99 - dihedral_coeff @dihedral:HC_CT_CT_I~ 0.0 0.0 0.400 0.0 # alkyl iodide - dihedral_coeff @dihedral:HC_CT_CT_N2 0.000 0.000 -0.582 0.0 # ethylguanidinium ion - dihedral_coeff @dihedral:HC_CT_CT_N3 0.000 0.000 0.384 0.0 # ammonium ion all-atom - dihedral_coeff @dihedral:HC_CT_CT_NO 0.000 0.000 -0.225 0.0 # nitroethane - dihedral_coeff @dihedral:HC_CT_CT_NT -1.013 -0.709 0.473 0.0 # amine all-atom - dihedral_coeff @dihedral:HC_CT_CT_OH 0.0 0.0 0.300 0.0 # alcohols, ethers OPLS/2020 - dihedral_coeff @dihedral:HC_CT_CT_OS 0.0 0.0 0.300 0.0 # alcohols, ethers AA - dihedral_coeff @dihedral:HC_CT_CT_P+ 0.000 0.000 0.300 0.0 # " - dihedral_coeff @dihedral:HC_CT_CT_SH 0.000 0.000 0.452 0.0 # thiol all-atom - dihedral_coeff @dihedral:HC_CT_CT_SY__1 0.000 0.000 0.452 0.0 # - dihedral_coeff @dihedral:HC_CT_CT_SY__2 0.0 0.0 0.3500 0.0 # sulfone - dihedral_coeff @dihedral:HC_CT_CT_S~ 0.000 0.000 0.452 0.0 # sulfide all-atom - dihedral_coeff @dihedral:HC_CT_CW_OA 0.0 0.0 0.340 0.0 # 2-Methyl Furan JT-R 2014/04 fit AA/CM - dihedral_coeff @dihedral:HC_CT_CY_CT 0.000 0.000 0.300 0.0 # small ring - dihedral_coeff @dihedral:HC_CT_CY_CY 0.000 0.000 0.300 0.0 # small ring - dihedral_coeff @dihedral:HC_CT_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:HC_CT_C|_CT 0.0 0.0 0.300 0.0 # alkenes - dihedral_coeff @dihedral:HC_CT_C|_C| 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 - dihedral_coeff @dihedral:HC_CT_C~_Br 0.0 0.0 0.360 0.0 # acyl halide - dihedral_coeff @dihedral:HC_CT_C~_CA 0.0 0.0 0.275 0.0 # ketone - dihedral_coeff @dihedral:HC_CT_C~_CT 0.0 0.0 0.275 0.0 # ketone - dihedral_coeff @dihedral:HC_CT_C~_Cl 0.0 0.0 0.360 0.0 # acyl halide - dihedral_coeff @dihedral:HC_CT_C~_F~ 0.0 0.0 0.360 0.0 # acyl halide - dihedral_coeff @dihedral:HC_CT_C~_HC 0.0 0.0 0.360 0.0 # aldehyde - dihedral_coeff @dihedral:HC_CT_C~_NM 0.000 0.000 0.000 0.0 # - dihedral_coeff @dihedral:HC_CT_C~_N~ 0.000 0.000 0.000 0.0 # Psi" peptides AA, all amides - dihedral_coeff @dihedral:HC_CT_C~_O2 0.0 0.0 0.0 0.0 # caboxylates - dihedral_coeff @dihedral:HC_CT_C~_OH 0.0 0.0 0.0 0.0 # acids - dihedral_coeff @dihedral:HC_CT_C~_OS 0.000 0.000 0.1320 0.0 # esters - dihedral_coeff @dihedral:HC_CT_C~_O~ 0.000 0.000 0.000 0.0 # all carbonyls - dihedral_coeff @dihedral:HC_CT_C~_S= 0.0 0.0 0.0 0.0 # thiocarbonyl - dihedral_coeff @dihedral:HC_CT_N2_CA 0.000 0.000 0.177 0.0 # methylguanidinium ion - dihedral_coeff @dihedral:HC_CT_N2_H~ 0.000 0.000 0.000 0.0 # methylguanidinium ion - dihedral_coeff @dihedral:HC_CT_N3_CA 0.000 0.000 0.462 0.0 # anilinium - dihedral_coeff @dihedral:HC_CT_N3_CT 0.0 0.0 0.3017 0.0 # 2ary ammonium - dihedral_coeff @dihedral:HC_CT_N3_H~ 0.000 0.000 0.261 0.0 # ammonium ion all-atom - dihedral_coeff @dihedral:HC_CT_NO_ON 0.000 0.000 0.000 0.0 # nitro compounds - dihedral_coeff @dihedral:HC_CT_NS_CW 0.000 0.000 0.000 0.0 # heterocycles - dihedral_coeff @dihedral:HC_CT_NT_CA 0.0 0.0 0.56 0.0 # amine all-atom - dihedral_coeff @dihedral:HC_CT_NT_CT 0.0 0.0 0.56 0.0 # amine all-atom - dihedral_coeff @dihedral:HC_CT_NT_H~ 0.000 0.000 0.400 0.0 # amine all-atom See also 198. - dihedral_coeff @dihedral:HC_CT_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles - dihedral_coeff @dihedral:HC_CT_N~_H~ 0.000 0.000 0.000 0.0 # N-methylformamide - dihedral_coeff @dihedral:HC_CT_N~_SY 1.362 -1.457 0.149 0.0 # sulfonamide - dihedral_coeff @dihedral:HC_CT_OH_HO__1 0.0 0.0 0.3524 0.0 # alcohols AA 5/02 modified from 0.45 - dihedral_coeff @dihedral:HC_CT_OH_HO__2 -2.589 -1.123 0.270 0.0 # axial cyclohexanol - dihedral_coeff @dihedral:HC_CT_OH_HO__3 0.000 0.000 0.476 0.0 # trifluoroethanol - dihedral_coeff @dihedral:HC_CT_OS_CA 0.0 0.0 0.76 0.0 # ethers AA - dihedral_coeff @dihedral:HC_CT_OS_CM 0.0 0.0 0.76 0.0 # ethers AA - dihedral_coeff @dihedral:HC_CT_OS_CO 0.0 0.0 0.76 0.0 # ethers AA - dihedral_coeff @dihedral:HC_CT_OS_Si 0.000 0.000 0.180 0.0 # silane silyl ether - dihedral_coeff @dihedral:HC_CT_P+_CT 0.000 0.000 0.300 0.0 # phosphonium ion - dihedral_coeff @dihedral:HC_CT_P~_O2 0.0 0.0 0.25 0.0 # phosphonates - dihedral_coeff @dihedral:HC_CT_P~_OS 0.0 0.0 0.25 0.0 # phosphonates - dihedral_coeff @dihedral:HC_CT_SH_HS 0.000 0.000 0.480 0.0 # thiol all-atom (mod 11/99) - dihedral_coeff @dihedral:HC_CT_SY_CA 0.0000 0.0000 0.3500 0.0 # sulfone - dihedral_coeff @dihedral:HC_CT_SY_CT 0.0000 0.0000 0.3500 0.0 # sulfone - dihedral_coeff @dihedral:HC_CT_SY_OH 0.0000 0.0000 0.3500 0.0 # sulfonic acid - dihedral_coeff @dihedral:HC_CT_SY_OY 0.0000 0.0000 0.3500 0.0 # sulfone - dihedral_coeff @dihedral:HC_CT_Si_H~ 0.000 0.000 0.180 0.0 # silane silaethane - dihedral_coeff @dihedral:HC_CT_Si_OH 0.000 0.000 0.180 0.0 # silane silanol - dihedral_coeff @dihedral:HC_CT_Si_OS 0.000 0.000 0.180 0.0 # silane silanol - dihedral_coeff @dihedral:HC_CT_Si_Si 0.000 0.000 0.140 0.0 # disilane - dihedral_coeff @dihedral:HC_CT_S~_CA 0.000 0.000 0.647 0.0 # sulfide all-atom - dihedral_coeff @dihedral:HC_CT_S~_CT 0.000 0.000 0.647 0.0 # sulfide all-atom - dihedral_coeff @dihedral:HC_CT_S~_S~ 0.000 0.000 0.558 0.0 # disulfide all-atom - dihedral_coeff @dihedral:HC_CY_CA_CA 0.000 0.000 0.000 0.0 # cyclopropylbenzene 11/10 - dihedral_coeff @dihedral:HC_CY_CA_NC 0.000 0.000 0.000 0.0 # cyclopropylpyridine 11/10 - dihedral_coeff @dihedral:HC_CY_CM_CM 0.000 0.500 0.000 0.0 # vinylcyclopropane 6/23 - dihedral_coeff @dihedral:HC_CY_CM_HC 0.000 0.500 0.000 0.0 # vinylcyclopropane 6/23 - dihedral_coeff @dihedral:HC_CY_CW_NA 0.000 0.000 0.000 0.0 # cyclopropylpyrrole - JT-R 2014/04 - dihedral_coeff @dihedral:HC_CY_CW_OA 0.000 0.000 0.000 0.0 # cyclopropylfuran - JT-R 2014/04 - dihedral_coeff @dihedral:HC_CY_CY_CA 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_CY_CM 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_CY_CT 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_CY_CW 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_CY_HC 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_C^_N^ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_C^_O~ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_C^_SA 0.0 0.0 0.0 0.0 # small ring JT-R 2014/04 copy for cPr- - dihedral_coeff @dihedral:HC_CY_N~_C~ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_N~_H~ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:HC_CZ_CZ_CT 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:HC_CZ_CZ_C| 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:HC_C|_CT_HC 0.000 0.000 0.318 0.0 # alkene - dihedral_coeff @dihedral:HC_C|_C|_C= 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:HC_C|_C|_CT 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:HC_C|_C|_HC 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:HC_C~_C~_CT 0.800 -0.760 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:HC_C~_C~_HC__1 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:HC_C~_C~_HC__2 0.800 0.000 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:HC_C~_C~_O~ 0.000 0.000 0.000 0.0 # - dihedral_coeff @dihedral:HC_C~_NC_H~ 0.0 14.0 0.0 0.0 # imine - dihedral_coeff @dihedral:HC_C~_N~_CT 2.300 6.089 0.000 0.0 # amides - V1 changed to 2.3 - dihedral_coeff @dihedral:HC_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides - dihedral_coeff @dihedral:HC_C~_OH_HO 1.500 5.500 0.00 0.0 # carboxylic acid - aliphatic - dihedral_coeff @dihedral:HC_C~_OS_CT 4.669 5.124 0.0000 0.0 # esters - dihedral_coeff @dihedral:HC_NC_NZ_NZ 0.0 0.0 0.0 0.0 # azides - dihedral_coeff @dihedral:HO_OH_CA_CA 0.000 2.060 0.000 0.0 # phenol all-atom JT-R 2014/04 AA+CM1A - dihedral_coeff @dihedral:HO_OH_CA_NC 0.000 3.692 0.000 0.0 # 2-hydroxypyridine - JT-R 2014/04 fit - dihedral_coeff @dihedral:HO_OH_CM_CM 0.000 1.682 0.000 0.0 # enol all-atom - dihedral_coeff @dihedral:HO_OH_CP_CS 0.000 2.060 0.000 0.0 # JT-R 2014/04 added for 2-hydroxy thio - dihedral_coeff @dihedral:HO_OH_CP_SA 2.63 -1.0 0.34 0.0 # 2-hydroxy thiophenes JT-R 2014/04 fit - dihedral_coeff @dihedral:HO_OH_CT_CT 4.478 -2.1746 0.000 0.0 # trifluoroethanol - dihedral_coeff @dihedral:HO_OH_CW_CS 0.000 2.060 0.000 0.0 # JT-R 2014/04 added for 2-hydroxy pyrr - dihedral_coeff @dihedral:HO_OH_CW_NA 0.0 -1.5 0.1 0.0 # JT-R 2014/04 fit AA/CM1A to MP2/aug-c - dihedral_coeff @dihedral:HS_SH_CP_SA 0.79 -3.58 0.3 0.0 # 2-thiol thiophenes JT-R 2014/04 fit A - dihedral_coeff @dihedral:HS_SH_CW_NA -0.95 -4.1 0.0 0.0 # 2-thio pyrrole JT-R 2014/04fit AA/CM1 - dihedral_coeff @dihedral:HS_SH_CW_OA 0.59 -2.50 0.46 0.0 # 2-thiolfuran JT-R 2014/04 fit AA/CM1A - dihedral_coeff @dihedral:H~_N2_CA_CA 0.000 3.900 0.000 0.0 # guanidinium ion - dihedral_coeff @dihedral:H~_N2_CA_N2 0.000 3.900 0.000 0.0 # guanidinium ion - dihedral_coeff @dihedral:H~_N2_CR_NA 0.0 1.87 0.00 -0.18 # aminoimidazol - dihedral_coeff @dihedral:H~_NA_CW_C! 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:H~_NA_CW_CS 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:H~_NA_CW_HA 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:H~_NT_CP_SA 0.0 -1.19 0.0 0.0 # 2-amino thiophenes JT-R 2014/04 fit A - dihedral_coeff @dihedral:H~_NT_CW_OA 0.0 -1.57 0.0 0.0 # 2-aminofuran JT-R fit 2014/04 AA/CM1A - dihedral_coeff @dihedral:H~_NT_NT_H~ 0.0 0.0 0.3 0.0 # generic - dihedral_coeff @dihedral:H~_NT_OH_HO 0.0 0.0 0.3 0.0 # generic - dihedral_coeff @dihedral:H~_NT_OS_CT 0.0 0.0 0.3 0.0 # generic - dihedral_coeff @dihedral:H~_N~_CT_CT 0.000 0.000 0.000 0.0 # peptides - dihedral_coeff @dihedral:H~_N~_CT_C~ 0.000 0.000 0.000 0.0 # peptides - dihedral_coeff @dihedral:H~_N~_C~_C~ 0.000 4.900 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:H~_N~_OH_HO 2.722 -5.154 0.000 0.0 # hydroxamic acids - dihedral_coeff @dihedral:H~_N~_SY_CA 1.671 -4.901 0.669 0.0 # sulfonamide - dihedral_coeff @dihedral:H~_Si_OH_HO 0.000 0.000 0.180 0.0 # tentative - dihedral_coeff @dihedral:H~_Si_OS_CT 0.000 0.000 0.180 0.0 # tentative - dihedral_coeff @dihedral:H~_Si_Si_H~ 0.000 0.000 0.140 0.0 # disilane - dihedral_coeff @dihedral:LP_NB_CR_NA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NB_CV_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NB_NA_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NC_CA_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NC_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NC_CB_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NC_NC_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:N2_CA_CA_CA 0.000 1.620 0.000 -0.44 # benzamidine; fit to 6-31G* 8/02 - dihedral_coeff @dihedral:N=_C=_CM_HC 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NA_C!_CP_CS 2.91 1.83 1.21 0.0 # biaryl_26 - dihedral_coeff @dihedral:NA_C!_CP_S~ 0.63 0.8 1.54 -0.74 # biaryl_26 keep V4 - dihedral_coeff @dihedral:NA_C!_CR_NA 7.33 2.18 0.51 0.0 # biaryl_29 - dihedral_coeff @dihedral:NA_C!_CR_NB 4.0 2.13 1.6 0.0 # biaryl_29 - dihedral_coeff @dihedral:NA_C!_CS_CP 2.91 1.83 1.21 0.0 # biaryl_24 - dihedral_coeff @dihedral:NA_C!_CW_NA 7.33 2.18 0.51 0.0 # biaryl_27 - dihedral_coeff @dihedral:NA_C!_CW_NS 6.25 1.78 1.43 0.0 # biaryl_28 - dihedral_coeff @dihedral:NA_CR_C~_CR -2.000 1.000 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:NA_CR_C~_O~ 2.000 1.000 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:NA_CW_CT_HC 0.071 0.0 0.188 0.0 # 2-alkylpyrrole JT-R 2014/04 fit AA/C - dihedral_coeff @dihedral:NA_CW_CY_CY 1.10 -2.2 0.3 0.0 # 2-cyclopropyl pyrrole JT-R 2014/04 - - dihedral_coeff @dihedral:NA_CW_NT_CT 1.75 -1.12 0.0 0.74 # 2-Me2Npyrrole JT-R 2014/04 fit AA+CM1 - dihedral_coeff @dihedral:NA_CW_NT_H~ 0.0 -2.24 0.0 0.0 # 2-aminopyrroles JT-R 2014/04 fit AA+C - dihedral_coeff @dihedral:NB_CR_C~_CR 0.000 1.000 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:NB_CR_C~_O~ 0.000 1.000 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:NB_CR_N3_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:NB_CR_N3_CT 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:NB_CR_NT_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:NB_CR_NT_H~ 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:NB_CR_N~_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:NB_CR_N~_CT 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:NB_CR_N~_H~ 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:NB_CU_CW_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NB_CU_CW_OA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NB_CU_CW_SA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NB_CV_CT_C~ 0.000 0.000 0.000 0.0 # VHL_3 - dihedral_coeff @dihedral:NB_CV_CW_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NB_CV_CW_OA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NB_CV_CW_SA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NC_C!_C!_NA 0.0 2.84 0.0 0.0 # biaryl_22 - dihedral_coeff @dihedral:NC_C!_C!_NC 0.0 1.11 0.0 -0.13 # biaryl_12 keep V4 - dihedral_coeff @dihedral:NC_C!_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NC_C!_CB_CS 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NC_C!_CP_CS 0.0 1.95 0.0 0.0 # biaryl_13-18 - dihedral_coeff @dihedral:NC_C!_CP_S~ 0.0 2.65 0.0 0.0 # biaryl_16 - dihedral_coeff @dihedral:NC_C!_CR_NA 0.0 3.33 0.0 0.0 # biaryl_17 - dihedral_coeff @dihedral:NC_C!_CR_NB 0.0 1.03 0.0 0.0 # biaryl_19 - dihedral_coeff @dihedral:NC_C!_CS_CP 0.0 1.95 0.0 0.0 # biaryl_13-18 - dihedral_coeff @dihedral:NC_C!_CS_CS 0.0 1.95 0.0 0.0 # biaryl_13-18 - dihedral_coeff @dihedral:NC_C!_CS_CW 0.0 1.95 0.0 0.0 # biaryl_13-18 - dihedral_coeff @dihedral:NC_C!_CV_NB 0.0 1.03 0.0 0.0 # 2-pyridinyl-4-triazole - dihedral_coeff @dihedral:NC_C!_CW_CS 0.0 1.95 0.0 0.0 # biaryl_13-18 - dihedral_coeff @dihedral:NC_C!_CW_NA 0.0 3.33 0.0 0.0 # biaryl_17 - dihedral_coeff @dihedral:NC_C!_CW_NS 0.0 3.7 0.0 0.0 # biaryl_18 - dihedral_coeff @dihedral:NC_C!_CW_OS 0.0 2.29 0.0 0.0 # biaryl_15 - dihedral_coeff @dihedral:NC_C!_NX_CW 0.0 2.49 0.0 0.0 # biaryl_20 - dihedral_coeff @dihedral:NC_C!_N~_CM 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NC_C!_N~_C~ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NC_CA_CT_HC 0.0 0.0 0.100 0.0 # 2-methylpyridine JT-R 2014/04 fit AA - dihedral_coeff @dihedral:NC_CA_NT_CT -0.92 5.10 0.0 0.0 # 2-NMe2-pyridine JT-R 2014/04 fit AA/C - dihedral_coeff @dihedral:NC_CA_NT_H~ 0.000 3.80 0.0 0.0 # 2-amino pyridine, JT-R 2014/04 fit AA - dihedral_coeff @dihedral:NC_CA_OS_CA -3.76 5.03 0.61 0.46 # biaryl_ether_15_scan_1_Phi1 - dihedral_coeff @dihedral:NC_C~_N~_CA 0.000 6.089 0.000 0.0 # quanidine 11/10 - dihedral_coeff @dihedral:NE_CT_CT_CT 4.64 -1.27 0.45 0.08 # alkyl_hydantoin - dihedral_coeff @dihedral:NM_CT_CT_CT 1.964 0.000 0.659 0.0 # tertiary amide - dihedral_coeff @dihedral:NM_CT_CT_HC 0.000 0.000 0.464 0.0 # tertiary amide - dihedral_coeff @dihedral:NT_CT_CT_Cl 2.0 0.0 0.0 0.0 # 2-chloroethylamines - dihedral_coeff @dihedral:NT_CT_CT_NT 11.035 -0.968 0.270 0.0 # amine all-atom - dihedral_coeff @dihedral:NT_CT_CT_OH 8.000 0.0 0.0 0.0 # 2-aminoethanol 6-31G* fit - wj - dihedral_coeff @dihedral:NT_CT_C~_OH 5.260 0.820 0.0 0.0 # neutral amino acid - dihedral_coeff @dihedral:NT_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-aminopyrro - dihedral_coeff @dihedral:NT_CW_NA_H~ 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-aminopyrro - dihedral_coeff @dihedral:NT_CW_OA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2NH2Furan - dihedral_coeff @dihedral:N~_CT_CT_CA 1.712 0.725 0.366 0.0 # Chi-1 Phe, Tyr OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CT__1 1.572 0.159 0.200 0.0 # Chi-1 Leu OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CT__2 1.964 0.000 0.659 0.0 # N-propylformamide - dihedral_coeff @dihedral:N~_CT_CT_CT__3 0.214 0.541 0.392 0.0 # Chi-1 Met OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CT__4 1.987 0.457 0.820 0.0 # Chi-1 Glu OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CT__5 0.884 0.897 0.880 0.0 # Chi-1 Gln,Glh,Lys,Lyn,Arn OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CT__6 0.103 0.653 0.563 0.0 # Chi-1 Arg OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CT__7 1.572 0.159 0.200 0.0 # Chi-1 Pro OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CV -0.542 0.435 0.000 0.0 # Chi-1 Hie OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CW -0.542 0.435 0.000 0.0 # Chi-1 Hid OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CX -3.038 0.419 0.000 0.0 # Chi-1 Hip OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_C~__1 -9.000 2.000 0.800 0.0 # Central (phi) torsion for beta-3-pept - dihedral_coeff @dihedral:N~_CT_CT_C~__2 -7.890 0.662 0.997 0.0 # Chi-1 Asp,Ash OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_C~__3 -5.501 1.527 0.000 0.0 # Chi-1 Asn OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_HC 0.000 0.000 0.464 0.0 # N-ethylformamide - dihedral_coeff @dihedral:N~_CT_CT_OH 6.258 -1.037 1.367 0.0 # Chi-1 for Ser & Thr OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_C~_N~__1 1.810 2.155 -0.470 0.0 # Psi peptides AA/M - dihedral_coeff @dihedral:N~_CT_C~_N~__2 -0.940 2.755 -2.670 0.0 # Psi Pro OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_C~_O~ 0.000 0.000 0.000 0.0 # peptides - dihedral_coeff @dihedral:N~_C~_C~_CT -0.500 0.200 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:N~_C~_C~_HC -0.900 0.300 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:N~_C~_C~_O~ 0.000 0.000 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:N~_C~_NC_CA 0.0 14.0 0.0 0.0 # quanidine - dihedral_coeff @dihedral:N~_C~_NC_CT 0.0 14.0 0.0 0.0 # quanidine - dihedral_coeff @dihedral:N~_C~_NC_CZ 0.0 14.0 0.0 0.0 # quanidine - dihedral_coeff @dihedral:N~_C~_NC_H~ 0.0 14.0 0.0 0.0 # quanidine - dihedral_coeff @dihedral:N~_C~_N~_CT 4.6 0.0 0.0 0.0 # alkyl urea wlj 09/08 - dihedral_coeff @dihedral:N~_C~_N~_C~ 2.300 6.089 0.000 0.0 # imides - dihedral_coeff @dihedral:N~_C~_N~_H~ 0.000 4.900 0.000 0.0 # imides - dihedral_coeff @dihedral:N~_C~_OH_HO -2.000 5.000 0.0 0.0 # carbamates - dihedral_coeff @dihedral:N~_C~_OS_CT -2.000 5.000 0.0 0.0 # carbamates - dihedral_coeff @dihedral:O2_P~_OS_CT__1 0.0 0.0 0.00 0.0 # phosphonates - dihedral_coeff @dihedral:O2_P~_OS_CT__2 0.90 -2.93 2.64 0.0 # dimethyl phosphate - dihedral_coeff @dihedral:OA_CR_NB_CU 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:OA_CR_N~_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:OA_CR_N~_H~__1 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:OA_CR_N~_H~__2 0.0 2.133 0.0 0.0 # aniline-like - dihedral_coeff @dihedral:OA_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans - dihedral_coeff @dihedral:OA_CW_CS_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:OA_CW_CT_CT 0.14 -0.09 0.54 0.0 # 2-alkyl furans JT-R 2014/04 fit AA+C - dihedral_coeff @dihedral:OA_CW_C~_CW 0.000 1.500 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:OA_CW_C~_O~ -0.750 1.500 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:OA_CW_NT_CT 0.0 -1.40 1.30 0.47 # 2-Me2N-furan JT-R 2014/04 fit AA/CM1A - dihedral_coeff @dihedral:OA_CW_N~_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:OA_CW_N~_H~ 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:OA_CW_OH_HO 1.3 -1.0 0.33 0.0 # 2-hydroxyfuran JT-R 2014/04 fit AA/CM - dihedral_coeff @dihedral:OA_CW_OS_CT 1.5 -0.574 1.3 0.0 # 2-methoxyfuran JT-R 2014/04 fit AA/CM - dihedral_coeff @dihedral:OA_CW_S~_CT 1.2 -2.84 1.2 0.0 # 2-thiomethylfuran JT-R 2014/04 fit AA - dihedral_coeff @dihedral:OH_CT_CT_OH__1 9.508 0.00 0.000 0.0 # diols only AA - dihedral_coeff @dihedral:OH_CT_CT_OH__2 12.234 0.00 0.000 0.0 # triols only AA - dihedral_coeff @dihedral:OH_CT_CT_OH__3 9.066 0.0 0.0 0.0 # hexopyranoses - dihedral_coeff @dihedral:OH_CT_CT_OS 4.319 0.0 0.0 0.0 # hexopyranoses - dihedral_coeff @dihedral:OH_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-hydroxypyr - dihedral_coeff @dihedral:OH_CW_CS_HA 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-hydroxypyr - dihedral_coeff @dihedral:OH_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-hydroxypyr - dihedral_coeff @dihedral:OH_C~_N~_CT 2.300 6.089 0.0 0.0 # carbamates - dihedral_coeff @dihedral:OH_C~_N~_H~ 0.000 4.900 0.0 0.0 # carbamates - dihedral_coeff @dihedral:OH_P~_OH_HO 0.0 0.0 0.00 0.0 # phosphonates - dihedral_coeff @dihedral:OS_CO_OH_HO -1.257 -1.806 0.003 0.0 # hexopyranoses - dihedral_coeff @dihedral:OS_CP_CS_CS 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:OS_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:OS_CT_CT_OS -0.550 0.0 0.0 0.0 # polyethers, crown ethers - dihedral_coeff @dihedral:OS_CW_C!_NA 2.8 2.1 1.3 0.0 # biaryl_25 - dihedral_coeff @dihedral:OS_CW_CT_C~ 0.34 -0.27 0.63 0.0 # VHL_2 - dihedral_coeff @dihedral:OS_C~_N~_CT 2.300 6.089 0.0 0.0 # carbamates - dihedral_coeff @dihedral:OS_C~_N~_H~ 0.000 4.900 0.0 0.0 # carbamates - dihedral_coeff @dihedral:OS_C~_OS_CT 4.669 5.124 0.0000 0.0 # carbonates - tentative - dihedral_coeff @dihedral:OS_Si_OS_Si 0.000 0.000 0.000 0.0 # tentative - dihedral_coeff @dihedral:OY_SY_CM_CM 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:OY_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:OY_SY_OH_HO 0.75 0.0 0.0 0.0 # sulfonic acid 7/08 B3LYP - dihedral_coeff @dihedral:O~_C^_N^_CA 0.000 6.089 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:O~_C^_N^_CT 0.000 6.089 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:O~_C^_N^_CY 0.000 20.000 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:O~_C^_N^_H~ 0.000 4.900 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:O~_C~_C~_CT 0.000 0.500 0.000 0.0 # dicarbonyls Kahn & Bruice - dihedral_coeff @dihedral:O~_C~_C~_HC 0.000 0.200 0.000 0.0 # dicarbonyls BMC 8,1881(2000) - dihedral_coeff @dihedral:O~_C~_C~_O~ 1.60 3.20 0.0 0.0 # dicarbonyls " - dihedral_coeff @dihedral:O~_C~_NM_CT 0.000 4.900 0.000 0.0 # tert. amides 2/29/04 - dihedral_coeff @dihedral:O~_C~_N~_CA 0.000 6.089 0.000 0.0 # amides - dihedral_coeff @dihedral:O~_C~_N~_CM 0.000 6.089 0.000 0.0 # amides - dihedral_coeff @dihedral:O~_C~_N~_CT 0.000 6.089 0.000 0.0 # amides - dihedral_coeff @dihedral:O~_C~_N~_CY 0.000 6.089 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:O~_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides wlj 6/20/97 - dihedral_coeff @dihedral:O~_C~_N~_OH 0.000 6.603 0.000 0.0 # hydroxamic acids - dihedral_coeff @dihedral:O~_C~_OH_HO__1 0.000 5.500 0.00 0.0 # carboxylic acid - aliphatic - dihedral_coeff @dihedral:O~_C~_OH_HO__2 0.000 5.000 0.00 0.0 # benzoic acids - dihedral_coeff @dihedral:O~_C~_OS_CA 0.000 5.000 0.000 0.0 # phenyl acetate - dihedral_coeff @dihedral:O~_C~_OS_CT__1 0.000 5.124 0.0000 0.0 # esters - dihedral_coeff @dihedral:O~_C~_OS_CT__2 0.000 5.000 0.00 0.0 # benzoic esters - dihedral_coeff @dihedral:O~_P~_OH_HO 0.0 0.0 0.00 0.0 # phosphonates - dihedral_coeff @dihedral:O~_P~_OS_CA 0.0 0.0 0.00 0.0 # phosphonates - dihedral_coeff @dihedral:P~_OS_CT_HC 0.0 0.0 0.30 0.0 # phosphonates - dihedral_coeff @dihedral:S=_C~_N~_CA 0.000 6.500 0.000 0.0 # thioamides MP3/6-31+G** - dihedral_coeff @dihedral:S=_C~_N~_CM 0.000 6.500 0.000 0.0 # thioamides (Wiberg & Rush) - dihedral_coeff @dihedral:S=_C~_N~_CT 0.000 6.500 0.000 0.0 # thioamides fit to - dihedral_coeff @dihedral:S=_C~_N~_H~ -0.700 5.000 0.000 0.0 # thioamides wlj 01/00; 09/08 - dihedral_coeff @dihedral:S=_C~_OH_HO 0.000 5.500 0.00 0.0 # thioacids guess - dihedral_coeff @dihedral:S=_C~_OS_CT 0.000 5.000 0.000 0.0 # thioesters guess - dihedral_coeff @dihedral:SA_CP_CP_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:SA_CP_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:SA_CP_CS_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:SA_CP_CT_CT 0.0 0.26 0.1 0.0 # 2-alkyl thiophenes JT-R 2014/04 fit A - dihedral_coeff @dihedral:SA_CP_CT_HC 0.97 0.08 0.14 0.0 # 2-alkyl thiophenes JT-R 2014/04 fit A - dihedral_coeff @dihedral:SA_CP_CY_CY 0.0 -1.04 0.0 0.23 # 2-cyclopropyl thiophenes JT-R 2014/04 - dihedral_coeff @dihedral:SA_CP_CY_HC 1.19 0.0 0.40 0.0 # 2-cyclopropyl thiophenes JT-R 2014/04 - dihedral_coeff @dihedral:SA_CR_NB_CU 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:SA_CR_NB_CV 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:SA_CR_NT_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:SA_CR_NT_H~ 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:SA_CR_N~_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:SA_CR_N~_H~__1 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:SA_CR_N~_H~__2 0.0 2.133 0.0 0.0 # aniline-like - dihedral_coeff @dihedral:SA_CW_CU_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:SA_CW_CV_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:SA_CW_CW_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:SA_CW_N~_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:SA_CW_N~_H~ 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:SH_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro - dihedral_coeff @dihedral:SH_CW_CS_HA 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro - dihedral_coeff @dihedral:SH_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro - dihedral_coeff @dihedral:SY_CM_CM_CT 0.0 14.0 0.0 0.0 # vinyl sulfone - dihedral_coeff @dihedral:SY_CM_CM_HC 0.0 14.0 0.0 0.0 # vinyl sulfone - dihedral_coeff @dihedral:Si_CT_CT_HC 0.000 0.000 0.260 0.0 # silane 1-silapropane - dihedral_coeff @dihedral:Si_CT_CT_Si 5.200 -0.500 0.000 0.0 # silane - dihedral_coeff @dihedral:Si_OS_Si_CT 0.000 0.000 0.000 0.0 # tentative - dihedral_coeff @dihedral:S~_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:S~_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro - dihedral_coeff @dihedral:S~_CW_CS_HA 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro - dihedral_coeff @dihedral:S~_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro - } # (end of dihedral_coeffs) - - write_once("Data Dihedrals By Type") { - @dihedral:€€_€€_SY_OY @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* - @dihedral:€€_C£_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_C£_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_C€_Br_XB @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dBr*_i* @atom:*_b*_a*_dXB*_i* - @dihedral:€€_C€_Cl_XC @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dXC*_i* - @dihedral:€€_C€_I~_XI @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dI~*_i* @atom:*_b*_a*_dXI*_i* - @dihedral:€€_CA_CA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CA_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CB_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CB_CN_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCN*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CB_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CK_NA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CK_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CK_NC_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CM_CM_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CM_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CM_CU_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CM_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CR_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CR_NA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CR_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CR_NC_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CS_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CS_C~_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CW_CV_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CW_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CW_NA_€€__1 @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CW_NA_€€__2 @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CW_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CY_CY_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CY_C^_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CY_N^_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CY_S~_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CZ_CZ_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_C|_C|_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_C~_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NA_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NA_CN_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCN*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NA_CR_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NA_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NA_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NB_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NB_CR_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NB_CU_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NB_CV_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NB_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NC_CA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NC_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NC_CQ_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NC_CR_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* - 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@dihedral:C€_CS_CW_H€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dH?*_i* - @dihedral:C€_CS_CW_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:C€_CT_NA_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:C€_CT_N§_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:C€_CW_CV_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:C€_CW_CW_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:C€_NA_CB_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:C€_NA_CB_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:C€_NA_CW_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:C€_NA_CW_H€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dH?*_i* - @dihedral:C€_NB_CB_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:C€_NC_CA_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:C€_NC_CB_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:C€_NC_CB_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:C€_NC_CQ_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:C€_N^_CT_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:C€_N~_CQ_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:H€_CT_NA_C€ @atom:*_b*_a*_dH?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:H€_CT_N§_C€ @atom:*_b*_a*_dH?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:H€_CW_CW_C€ @atom:*_b*_a*_dH?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:N€_CA_CA_N€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:N€_CA_CB_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:N€_CA_CB_N€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:N€_CB_CB_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:N€_CB_CB_N€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:N€_CR_CS_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:N€_CR_CW_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:N€_CR_NA_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:N€_CR_NB_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:N€_CW_CW_N€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:N€_C~_CB_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:N€_C~_CB_N€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:N€_NA_CW_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:N€_NA_CW_H€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dH?*_i* - @dihedral:O€_CA_CA_N€ @atom:*_b*_a*_dO?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:O€_CA_CA_O€ @atom:*_b*_a*_dO?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:S€_CA_CA_S€ @atom:*_b*_a*_dS?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dS?*_i* - @dihedral:C€_CA_SH_HS @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* - @dihedral:C€_CW_CV_HA @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:C€_CW_CW_HA @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:C€_NA_CT_CT__1 @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C€_NA_CT_CT__2 @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C€_NA_CT_OS__1 @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:C€_NA_CT_OS__2 @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:C€_NC_CQ_HA @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:C€_N^_CT_HC @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C€_N~_CQ_HA @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:C€_N§_CT_CT @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C€_N§_CT_OS @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:H€_CW_CW_HA @atom:*_b*_a*_dH?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:N€_CA_N2_H~ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:N€_CA_NT_H~ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:N€_CA_SH_HS @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* - @dihedral:N€_CR_SA_CW @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* - 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@dihedral:HC_CT_CK_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_d??*_i* - @dihedral:HC_CT_CP_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_d??*_i* - @dihedral:HC_CT_CQ_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_d??*_i* - @dihedral:HC_CT_CR_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* - @dihedral:HC_CT_CS_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* - @dihedral:HC_CT_CU_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* - @dihedral:HC_CT_CV_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_d??*_i* - @dihedral:HC_CT_CW_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* - @dihedral:H~_NA_CB_€€ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* - 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@dihedral:CA_CA_CT_O€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CM_C=_CT_O€ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CM_CM_CT_O€ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CS_CS_CS_N€ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:CT_C=_C~_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_CA_CA_N€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:CT_CA_CA_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_CA_CA_S€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dS?*_i* - @dihedral:CT_CM_CT_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_CM_C~_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_CT_CC_N€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCC*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:CT_CT_CO_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_CT_CT_O€__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_CT_CT_O€__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_C~_NC_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_OS_CT_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CW_CV_CS_C€ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:CW_CV_CS_N€ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:CZ_CM_CM_C€ @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:C~_CT_CT_S€ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS?*_i* - @dihedral:HA_C=_C=_C€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:HA_CA_CA_N€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:HA_CA_CA_O€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:HA_CA_CA_S€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dS?*_i* - @dihedral:HA_CM_C!_N€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:HA_CS_CW_C€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:HA_CS_CW_N€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:HA_CW_CV_C€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:HC_CM_CT_O€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:HC_CT_CC_N€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCC*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:HC_CT_OS_C€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:HC_CY_N^_C€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:HC_C~_NC_O€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:NA_CS_CS_C€ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:NA_CS_CS_N€ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:NB_CV_CS_C€ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:NB_CV_CS_N€ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:NC_C!_CU_C€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:NC_C!_CU_N€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:NC_CA_CB_O€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:NC_CS_CS_C€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:N~_CT_CT_S€ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS?*_i* - @dihedral:O2_P~_OS_C€ @atom:*_b*_a*_dO2*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:OS_CS_CS_C€ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:OS_CS_CS_N€ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:O~_C~_CB_C€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:O~_C~_CB_N€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:O~_C~_CR_N€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:O~_C~_CR_O€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:C!_C!_CA_NC @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:C!_C!_CM_C~ @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C!_C!_NC_CA @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:C!_C!_N~_C~ @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C!_CA_CA_HA @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:C!_CA_CA_NC @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:C2_C2_C2_Br @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:C2_C2_C2_C2 @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* - @dihedral:C2_C2_C2_F~ @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:C2_C2_OH_HO @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C2_CH_C2_C2 @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* - @dihedral:C2_CH_OH_HO @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C2_CT_C2_C2 @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* - @dihedral:C2_CT_OH_HO @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C3_C2_C2_Br @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:C3_C2_C2_C2 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* - @dihedral:C3_C2_C2_C3 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC3*_i* - @dihedral:C3_C2_C2_F~ @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:C3_C2_OH_HO @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C3_C2_OS_C2 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC2*_i* - @dihedral:C3_C2_OS_C3 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC3*_i* - @dihedral:C3_CH_OH_HO @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C3_CT_OH_HO @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C=_C!_C!_NC @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:C=_C!_CP_CS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:C=_C!_CP_S~ @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:C=_C!_CR_NA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:C=_C!_CR_NB @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:C=_C!_CS_CP @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:C=_C!_CS_CS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:C=_C!_CS_CW @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:C=_C!_CW_CS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:C=_C!_CW_NA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:C=_C!_CW_NS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* - @dihedral:C=_C!_CW_OS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:C=_C!_NX_CW @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:C=_C=_CT_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C=_CA_CA_CA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:C=_CA_CA_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C=_CA_CA_HA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:C=_CM_CT_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C=_CM_OS_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C=_CT_OH_HO @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C=_C|_C|_C= @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:C=_N=_C~_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C=_N=_C~_HC @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_C!_C!_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_C!_C!_NA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CA_C!_C!_NC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CA_C!_CA_NC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CA_C!_CP_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CA_C!_CP_S~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:CA_C!_CR_NA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CA_C!_CR_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CA_C!_CR_OA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:CA_C!_CR_SA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:CA_C!_CS_CP @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:CA_C!_CS_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CA_C!_CS_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CA_C!_CU_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CA_C!_CV_NB__1 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CA_C!_CV_NB__2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CA_C!_CW_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CA_C!_CW_NA__1 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CA_C!_CW_NA__2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CA_C!_CW_NS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* - @dihedral:CA_C!_CW_OS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CA_C!_CW_SA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:CA_C!_C~_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_C!_NA_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CA_C!_NA_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CA_C!_NC_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_C!_NX_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CA_C!_NX_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CA_C!_N~_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CA_C!_N~_C~__1 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CA_C!_N~_C~__2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CA_C=_CM_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_C=_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_CA_Br_XB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dBr*_i* @atom:*_b*_a*_dXB*_i* - @dihedral:CA_CA_C!_C! @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* - @dihedral:CA_CA_C!_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_CA_C!_NC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CA_CA_C=_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_CA_CA_Br @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:CA_CA_CA_C! @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* - @dihedral:CA_CA_CA_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_CA_CA_CB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:CA_CA_CA_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CA_CA_CA_CY @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:CA_CA_CA_Cl @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:CA_CA_CA_F~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:CA_CA_CA_HA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:CA_CA_CA_I~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dI~*_i* - @dihedral:CA_CA_CB_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_CA_CB_CB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:CA_CA_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_CA_CT_Br @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:CA_CA_CT_N~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CA_CA_CT_P~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* - @dihedral:CA_CA_Cl_XC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dXC*_i* - @dihedral:CA_CA_C|_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_CA_C~_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_CA_C~_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_CA_C~_N~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CA_CA_C~_OH @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CA_CA_C~_OS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CA_CA_C~_O~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CA_CA_I~_XI @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dI~*_i* @atom:*_b*_a*_dXI*_i* - @dihedral:CA_CA_N2_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CA_CA_NO_ON @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNO*_i* @atom:*_b*_a*_dON*_i* - @dihedral:CA_CA_NT_CQ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCQ*_i* - @dihedral:CA_CA_NT_CR @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:CA_CA_NT_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_CA_NT_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CA_CA_NT_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CA_CA_NZ_CZ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:CA_CA_N~_CQ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCQ*_i* - @dihedral:CA_CA_N~_CR @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:CA_CA_N~_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_CA_N~_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CA_CA_N~_C~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CA_CA_N~_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CA_CA_OS_C~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CA_CA_OS_P~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dP~*_i* - @dihedral:CA_CA_SH_HS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* - @dihedral:CA_CA_SY_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_CA_SY_N~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CA_CA_Si_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CA_CB_CA_CB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:CA_CB_CB_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_CM_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_CT_CT_C~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CA_CT_CT_N3 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* - @dihedral:CA_CT_CT_NT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* - @dihedral:CA_CT_C~_O~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CA_CT_OH_HO @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CA_CT_P~_O2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dO2*_i* - @dihedral:CA_CT_P~_OS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CA_CY_CY_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CA_CY_CY_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_CY_CY_CY @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:CA_C|_C|_C= @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:CA_C|_C|_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_C|_C|_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_C|_C|_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_C~_N~_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_C~_N~_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CA_C~_N~_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CA_C~_N~_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CA_C~_OH_HO @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CA_C~_OS_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_NC_CA_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_NC_CA_HA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:CA_NC_NC_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_NC_NC_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_NM_CT_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_N~_CT_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_OS_CA_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_SY_CM_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CA_SY_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_SY_OH_HO @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CB_CA_CB_CB @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:CB_CA_N2_H~ @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CB_CB_CB_CA @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CB_CB_CB_CB @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:CB_SY_CM_CM @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CB_SY_CM_HC @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CF_CF_CF_CF @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* - @dihedral:CF_CF_CF_F~ @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:CH_C2_C2_C2 @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* - @dihedral:CH_C2_C2_CH @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCH*_i* - @dihedral:CH_C2_OH_HO @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CK_NA_CT_CT__1 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CK_NA_CT_CT__2 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CK_NA_CT_OS @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CK_N§_CT_CT @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CK_N§_CT_OS__1 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CK_N§_CT_OS__2 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CM_C=_C=_CM @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CM_C=_C=_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CM_C=_C=_HC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CM_C=_CA_CA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CM_C=_CA_NC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CM_C=_C|_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CM_C=_C|_HC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CM_C=_C~_OH @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CM_C=_C~_O~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CM_CA_CA_HA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:CM_CM_CA_CA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CM_CM_CA_NC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CM_CM_CP_SA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:CM_CM_CT_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CM_CM_CT_F~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:CM_CM_CW_CS @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CM_CM_CW_NA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CM_CM_CW_OA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:CM_CM_CZ_CZ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:CM_CM_C~_NM @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* - @dihedral:CM_CM_C~_N~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CM_CM_C~_OH @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CM_CM_C~_O~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CM_CM_OS_CA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CM_CM_OS_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CM_CT_OH_HO @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CM_CY_CY_CY @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:CM_CZ_CZ_HC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CM_C~_N~_H~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CP_CS_CS_CP @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:CQ_N~_CT_CA @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CQ_N~_CT_CT @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CR_NA_CT_CT @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CR_NA_CT_C~ @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CR_NA_CT_OS @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CR_NB_CU_CW @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CR_NB_CV_CW @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CR_NB_CV_HA @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:CR_N§_CT_CT @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CR_N§_CT_OS @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CR_SA_CW_CV @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* - @dihedral:CS_CP_SA_CP @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:CS_CP_SH_HS @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* - @dihedral:CS_CS_C!_NA @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CS_CS_C~_N~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CS_CS_C~_O~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CS_CS_C~_S= @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dS=*_i* - @dihedral:CS_CW_C!_NA @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CS_CW_CT_CT @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CS_CW_CT_C~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CS_CW_C~_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CS_CW_C~_O~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CS_CW_NS_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CS_CW_NT_CT @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CS_CW_NT_H~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CS_CW_OA_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CS_CW_SH_HS @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* - @dihedral:CS_C~_N~_CA @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CS_C~_N~_CS @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CS_C~_N~_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CS_C~_N~_H~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_C2_C2_C2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* - @dihedral:CT_C=_C=_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CT_C=_C=_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_C=_C=_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_C=_C|_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CA_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_CA_CA_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CM_C=_C= @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:CT_CM_C=_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CM_C=_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_CM_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_CM_CM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CM_CM_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_CM_CM_OH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CT_CM_CM_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CT_CM_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CM_C°_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC°*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CT_CP_CS_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CT_CP_SA_CP @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:CT_CT_C+_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC+*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_C+_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC+*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_CT_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_CT_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CT_CT_CQ_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CT_CT_CT_Br @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:CT_CT_CT_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_CT_CT_CO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* - @dihedral:CT_CT_CT_CT__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_CT_CT__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_CT_CZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:CT_CT_CT_Cl @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:CT_CT_CT_C~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CT_CT_CT_C~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CT_CT_CT_C~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CT_CT_CT_C~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CT_CT_CT_F~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:CT_CT_CT_I~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dI~*_i* - @dihedral:CT_CT_CT_N3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* - @dihedral:CT_CT_CT_NT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* - @dihedral:CT_CT_CT_OH__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CT_CT_CT_OH__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CT_CT_CT_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CT_CT_CT_SH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* - @dihedral:CT_CT_CT_SY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* - @dihedral:CT_CT_CT_Si @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* - @dihedral:CT_CT_CT_S~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:CT_CT_CW_NA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CT_CT_CZ_CZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:CT_CT_C~_Br @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:CT_CT_C~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_C~_Cl @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:CT_CT_C~_F~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:CT_CT_C~_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_CT_C~_N~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CT_CT_C~_N~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CT_CT_C~_N~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CT_CT_C~_N~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CT_CT_C~_N~__5 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CT_CT_C~_O2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO2*_i* - @dihedral:CT_CT_C~_OH__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CT_CT_C~_OH__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CT_CT_C~_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CT_CT_C~_O~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CT_CT_C~_O~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CT_CT_C~_O~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CT_CT_C~_O~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CT_CT_C~_O~__5 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CT_CT_C~_O~__6 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CT_CT_C~_O~__7 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CT_CT_N2_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_CT_N2_H3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH3*_i* - @dihedral:CT_CT_N2_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_N3_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_N3_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_NC_NZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNZ*_i* - @dihedral:CT_CT_NM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_NO_ON @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNO*_i* @atom:*_b*_a*_dON*_i* - @dihedral:CT_CT_NT_H~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_NT_H~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_NT_H~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_NT_H~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_NT_H~__5 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_N~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_N~_SY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* - @dihedral:CT_CT_OH_HO__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CT_CT_OH_HO__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CT_CT_OS_C~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CT_CT_OS_P~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dP~*_i* - @dihedral:CT_CT_P+_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP+*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_SH_HS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* - @dihedral:CT_CT_SY_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_SY_OY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* - @dihedral:CT_CT_Si_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_Si_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_S~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_S~_S~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:CT_CW_OA_CW @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CT_CY_CM_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CT_CY_CY_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CY_CY_CY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:CT_CZ_CZ_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CT_CZ_CZ_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CZ_CZ_C| @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dC|*_i* - @dihedral:CT_C|_C=_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_C|_C=_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_C|_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_C|_C|_C= @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:CT_C|_C|_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_C~_C=_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CT_C~_C~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_C~_NC_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_C~_NM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_C~_N~_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_C~_N~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_C~_N~_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_C~_N~_OH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CT_C~_OH_HO__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CT_C~_OH_HO__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CT_C~_OS_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_C~_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_N2_CA_N2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* - @dihedral:CT_N2_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_N3_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_NC_NC_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NC_NZ_NZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dNZ*_i* - @dihedral:CT_NM_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NM_CT_C~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CT_NM_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_NS_CW_C! @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* - @dihedral:CT_NS_CW_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CT_NT_CP_SA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:CT_NT_CT_CT__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NT_CT_CT__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NT_CT_CT__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NT_CT_CT__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NT_NT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NT_NT_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_NT_OH_HO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CT_NT_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NY_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CT_N~_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_N~_CT_C~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CT_N~_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_N~_SY_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_OS_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_OS_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CT_OS_CM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_OS_CO_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_OS_CO_OH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CT_OS_CO_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CT_OS_CP_SA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:CT_OS_CQ_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CT_OS_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_OS_CW_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CT_OS_CW_NA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CT_P~_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_SY_CM_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CT_SY_CM_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_SY_OH_HO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CT_Si_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_Si_OH_HO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CT_Si_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_Si_Si_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_Si_Si_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_S~_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_S~_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CT_S~_CP_SA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:CT_S~_CQ_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CT_S~_CW_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CT_S~_CW_NA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CT_S~_S~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CU_CW_OA_CR @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:CU_CW_SA_CR @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:CW_CS_C!_NA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CW_CS_CB_CB @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:CW_CS_CS_CW @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CW_CS_C~_N~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CW_CS_C~_O~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CW_CS_C~_S= @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dS=*_i* - @dihedral:CW_CU_C!_CA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CW_CV_CT_C~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CW_CW_N~_C~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CW_C~_N~_CA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CW_C~_N~_CS @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CW_C~_N~_CW @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CW_NA_CT_C~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CW_NA_CW_C! @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* - @dihedral:CW_NA_CW_CS @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CW_NX_C!_NA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CW_OA_CR_NB @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CW_OA_CW_OS @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CW_OA_CW_S~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:CW_SA_CR_NB @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CY_CA_CA_HA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:CY_CW_OA_CW @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CY_CY_CA_CA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CY_CY_CA_NC @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CY_CY_CM_CM @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CY_CY_CW_CS @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CY_CY_CW_OA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:CY_CY_CY_CY @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:CY_CY_C^_N^ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* - @dihedral:CY_CY_C^_O~ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CY_CY_N~_H~ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CY_C^_N^_CA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CY_C^_N^_CT @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CY_C^_N^_CY @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:CY_C^_N^_H~ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CY_N~_CT_CT @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CZ_CM_CM_CT @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CZ_CM_CM_HC @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CZ_CZ_CM_CT @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CZ_CZ_CM_HC @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C^_CY_N~_H~ @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:Cl_CM_CM_Cl @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:Cl_CM_CM_HC @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:Cl_CT_CA_CA @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:Cl_CT_CT_Cl @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:Cl_CT_C~_N~ @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:Cl_CT_C~_O~ @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:C|_C!_C!_NC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:C|_C!_CP_CS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:C|_C!_CP_S~ @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:C|_C!_CR_NA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:C|_C!_CR_NB @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:C|_C!_CS_CP @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:C|_C!_CS_CS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:C|_C!_CS_CW @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:C|_C!_CW_CS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:C|_C!_CW_NA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:C|_C!_CW_NS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* - @dihedral:C|_C!_CW_OS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:C|_C!_NX_CW @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:C|_C=_CM_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C|_C=_CM_HC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C|_CA_CA_CA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:C|_CA_CA_HA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:C|_C|_C=_CM @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:C|_C|_C=_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C|_C|_C=_HC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C|_C|_CA_CA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:C|_C|_CT_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C|_C|_C|_C= @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:C|_C|_C|_CA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:C|_C|_C|_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C|_C|_C|_C| @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* - @dihedral:C|_C|_C|_HC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C|_C|_C~_OH @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:C|_C|_C~_O~ @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:C~_C=_C=_C~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C~_C=_CM_N~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:C~_CM_CM_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C~_CM_CM_N~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:C~_CT_CT_CA @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:C~_CT_CT_CT__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__3 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__4 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__5 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__6 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__7 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__8 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__9 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CV @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* - @dihedral:C~_CT_CT_CW @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:C~_CT_CT_CX @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCX*_i* - @dihedral:C~_CT_CT_C~__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C~_CT_CT_C~__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C~_CT_CT_C~__3 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C~_CT_CT_C~__4 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C~_CT_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C~_CT_CT_OH @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:C~_C~_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C~_C~_N~_CT @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_C~_OH_HO @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C~_N=_C=_CM @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:C~_NC_OH_HO @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C~_NC_OS_CT @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_NM_CT_CT @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_NM_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C~_N~_CT_CT__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_N~_CT_CT__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_N~_CT_CT__3 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_N~_CT_C~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C~_N~_CT_HC__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C~_N~_CT_HC__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C~_N~_CY_CY__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:C~_N~_CY_CY__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:C~_N~_CY_C^ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* - @dihedral:C~_N~_OH_HO @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C~_OS_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:F~_CF_CF_F~ @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:F~_CT_CA_CA @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:F~_CT_CT_Cl @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:F~_CT_CT_F~ @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:F~_CT_CT_HC @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:F~_CT_CT_OH @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:H3_N3_CA_CA @atom:*_b*_a*_dH3*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:H3_N3_CT_HC @atom:*_b*_a*_dH3*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HA_CA_C!_C! @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* - @dihedral:HA_CA_C!_CA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HA_CA_CA_Br @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:HA_CA_CA_CB @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:HA_CA_CA_CT @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HA_CA_CA_Cl @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:HA_CA_CA_F~ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:HA_CA_CA_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:HA_CA_CA_I~ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dI~*_i* - @dihedral:HA_CA_CA_NT @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* - @dihedral:HA_CA_CB_CA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HA_CA_CB_CB @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:HA_CA_CU_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:HA_CM_C!_N~ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:HA_CP_CS_CS @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:HA_CP_SA_CP @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:HA_CS_CP_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:HA_CS_CS_CP @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:HA_CS_CS_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:HA_CS_CS_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:HA_CS_CW_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:HA_CW_CS_CS @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:HA_CW_CV_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:HA_CW_CW_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:HA_CW_NA_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:HA_CW_NS_CT @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HA_CW_NS_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:HA_CW_OA_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:HA_CW_SA_CR @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:HC_C=_C=_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_C=_CA_NC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:HC_C=_CP_SA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:HC_C=_C|_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_C=_C|_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_C=_N=_C~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:HC_CM_C=_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:HC_CM_C=_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CM_C=_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_CM_CA_NC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:HC_CM_CM_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_CM_CM_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:HC_CM_CM_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:HC_CM_CP_SA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:HC_CM_CT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CM_CT_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_CM_C~_NM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* - @dihedral:HC_CM_C~_N~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:HC_CM_C~_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:HC_CM_C°_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC°*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HC_CM_OS_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CO_CA_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CO_CT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CO_OS_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_C=_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:HC_CT_C=_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HC_CT_C=_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* - @dihedral:HC_CT_CA_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_CM_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:HC_CT_CM_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HC_CT_CM_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_CM_C° @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC°*_i* - @dihedral:HC_CT_CO_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:HC_CT_CT_Br @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:HC_CT_CT_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_CT_CK @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCK*_i* - @dihedral:HC_CT_CT_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HC_CT_CT_CO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* - @dihedral:HC_CT_CT_CQ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCQ*_i* - @dihedral:HC_CT_CT_CR @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:HC_CT_CT_CS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:HC_CT_CT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_CT_CU @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCU*_i* - @dihedral:HC_CT_CT_CV @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* - @dihedral:HC_CT_CT_CW @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:HC_CT_CT_CZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:HC_CT_CT_Cl @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:HC_CT_CT_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* - @dihedral:HC_CT_CT_C~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:HC_CT_CT_C⟮ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC⟮*_i* - @dihedral:HC_CT_CT_F~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:HC_CT_CT_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_CT_CT_I~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dI~*_i* - @dihedral:HC_CT_CT_N2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* - @dihedral:HC_CT_CT_N3 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* - @dihedral:HC_CT_CT_NO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNO*_i* - @dihedral:HC_CT_CT_NT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* - @dihedral:HC_CT_CT_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:HC_CT_CT_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:HC_CT_CT_P+ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP+*_i* - @dihedral:HC_CT_CT_SH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* - @dihedral:HC_CT_CT_SY__1 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* - @dihedral:HC_CT_CT_SY__2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* - @dihedral:HC_CT_CT_S~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:HC_CT_CW_OA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:HC_CT_CY_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_CY_CY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:HC_CT_CZ_CZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:HC_CT_C|_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_C|_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* - @dihedral:HC_CT_C~_Br @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:HC_CT_C~_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_C~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_C~_Cl @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:HC_CT_C~_F~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:HC_CT_C~_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_CT_C~_NM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* - @dihedral:HC_CT_C~_N~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:HC_CT_C~_O2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO2*_i* - @dihedral:HC_CT_C~_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:HC_CT_C~_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:HC_CT_C~_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:HC_CT_C~_S= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dS=*_i* - @dihedral:HC_CT_N2_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_N2_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_CT_N3_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_N3_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_N3_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_CT_NO_ON @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNO*_i* @atom:*_b*_a*_dON*_i* - @dihedral:HC_CT_NS_CW @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:HC_CT_NT_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_NT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_NT_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_CT_NZ_CZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:HC_CT_N~_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_CT_N~_SY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* - @dihedral:HC_CT_OH_HO__1 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:HC_CT_OH_HO__2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:HC_CT_OH_HO__3 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:HC_CT_OS_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_OS_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HC_CT_OS_CO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* - @dihedral:HC_CT_OS_Si @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* - @dihedral:HC_CT_P+_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP+*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_P~_O2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dO2*_i* - @dihedral:HC_CT_P~_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:HC_CT_SH_HS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* - @dihedral:HC_CT_SY_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_SY_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_SY_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:HC_CT_SY_OY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* - @dihedral:HC_CT_Si_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_CT_Si_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:HC_CT_Si_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:HC_CT_Si_Si @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* - @dihedral:HC_CT_S~_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_S~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_S~_S~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:HC_CY_CA_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CY_CA_NC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:HC_CY_CM_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HC_CY_CM_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_CY_CW_NA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:HC_CY_CW_OA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:HC_CY_CY_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CY_CY_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HC_CY_CY_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CY_CY_CW @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:HC_CY_CY_CY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:HC_CY_CY_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_CY_C^_N^ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* - @dihedral:HC_CY_C^_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:HC_CY_C^_SA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:HC_CY_N~_C~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:HC_CY_N~_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_CZ_CZ_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CZ_CZ_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dC|*_i* - @dihedral:HC_C|_CT_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_C|_C|_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:HC_C|_C|_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_C|_C|_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_C~_C~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_C~_C~_HC__1 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_C~_C~_HC__2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_C~_C~_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:HC_C~_NC_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_C~_N~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_C~_N~_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_C~_OH_HO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:HC_C~_OS_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_NC_NZ_NZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dNZ*_i* - @dihedral:HO_OH_CA_CA @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HO_OH_CA_NC @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:HO_OH_CM_CM @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HO_OH_CP_CS @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:HO_OH_CP_SA @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:HO_OH_CT_CT @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HO_OH_CW_CS @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:HO_OH_CW_NA @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:HS_SH_CP_SA @atom:*_b*_a*_dHS*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:HS_SH_CW_NA @atom:*_b*_a*_dHS*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:HS_SH_CW_OA @atom:*_b*_a*_dHS*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:H~_N2_CA_CA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:H~_N2_CA_N2 @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* - @dihedral:H~_N2_CR_NA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:H~_NA_CW_C! @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* - @dihedral:H~_NA_CW_CS @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:H~_NA_CW_HA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:H~_NT_CP_SA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:H~_NT_CW_OA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:H~_NT_NT_H~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:H~_NT_OH_HO @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:H~_NT_OS_CT @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:H~_N~_CT_CT @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:H~_N~_CT_C~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:H~_N~_C~_C~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:H~_N~_OH_HO @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:H~_N~_SY_CA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:H~_Si_OH_HO @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:H~_Si_OS_CT @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:H~_Si_Si_H~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:LP_NB_CR_NA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:LP_NB_CV_CW @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:LP_NB_NA_CW @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:LP_NC_CA_CA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:LP_NC_CA_HA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:LP_NC_CB_CA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:LP_NC_NC_CA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:N2_CA_CA_CA @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:N=_C=_CM_HC @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:NA_C!_CP_CS @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:NA_C!_CP_S~ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:NA_C!_CR_NA @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:NA_C!_CR_NB @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:NA_C!_CS_CP @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:NA_C!_CW_NA @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:NA_C!_CW_NS @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* - @dihedral:NA_CR_C~_CR @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:NA_CR_C~_O~ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:NA_CW_CT_HC @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:NA_CW_CY_CY @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:NA_CW_NT_CT @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:NA_CW_NT_H~ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:NB_CR_C~_CR @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:NB_CR_C~_O~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:NB_CR_N3_CA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:NB_CR_N3_CT @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:NB_CR_NT_CA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:NB_CR_NT_H~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:NB_CR_N~_CA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:NB_CR_N~_CT @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:NB_CR_N~_H~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:NB_CU_CW_HA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:NB_CU_CW_OA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:NB_CU_CW_SA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:NB_CV_CT_C~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:NB_CV_CW_HA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:NB_CV_CW_OA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:NB_CV_CW_SA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:NC_C!_C!_NA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:NC_C!_C!_NC @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:NC_C!_CA_HA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:NC_C!_CB_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:NC_C!_CP_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:NC_C!_CP_S~ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:NC_C!_CR_NA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:NC_C!_CR_NB @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:NC_C!_CS_CP @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:NC_C!_CS_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:NC_C!_CS_CW @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:NC_C!_CV_NB @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:NC_C!_CW_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:NC_C!_CW_NA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:NC_C!_CW_NS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* - @dihedral:NC_C!_CW_OS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:NC_C!_NX_CW @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:NC_C!_N~_CM @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:NC_C!_N~_C~ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:NC_CA_CT_HC @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:NC_CA_NT_CT @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:NC_CA_NT_H~ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:NC_CA_OS_CA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:NC_C~_N~_CA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:NE_CT_CT_CT @atom:*_b*_a*_dNE*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:NM_CT_CT_CT @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:NM_CT_CT_HC @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:NT_CT_CT_Cl @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:NT_CT_CT_NT @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* - @dihedral:NT_CT_CT_OH @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:NT_CT_C~_OH @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:NT_CW_NA_CW @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:NT_CW_NA_H~ @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:NT_CW_OA_CW @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:N~_CT_CT_CA @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:N~_CT_CT_CT__1 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_CT_CT_CT__2 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_CT_CT_CT__3 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_CT_CT_CT__4 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_CT_CT_CT__5 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_CT_CT_CT__6 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_CT_CT_CT__7 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_CT_CT_CV @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* - @dihedral:N~_CT_CT_CW @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:N~_CT_CT_CX @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCX*_i* - @dihedral:N~_CT_CT_C~__1 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:N~_CT_CT_C~__2 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:N~_CT_CT_C~__3 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:N~_CT_CT_HC @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:N~_CT_CT_OH @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:N~_CT_C~_N~__1 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:N~_CT_C~_N~__2 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:N~_CT_C~_O~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:N~_C~_C~_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_C~_C~_HC @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:N~_C~_C~_O~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:N~_C~_NC_CA @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:N~_C~_NC_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_C~_NC_CZ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:N~_C~_NC_H~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:N~_C~_N~_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_C~_N~_C~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:N~_C~_N~_H~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:N~_C~_OH_HO @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:N~_C~_OS_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O2_P~_OS_CT__1 @atom:*_b*_a*_dO2*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O2_P~_OS_CT__2 @atom:*_b*_a*_dO2*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OA_CR_NB_CU @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* - @dihedral:OA_CR_N~_CA @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:OA_CR_N~_H~__1 @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:OA_CR_N~_H~__2 @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:OA_CW_CS_CS @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:OA_CW_CS_HA @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:OA_CW_CT_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OA_CW_C~_CW @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:OA_CW_C~_O~ @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:OA_CW_NT_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OA_CW_N~_CA @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:OA_CW_N~_H~ @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:OA_CW_OH_HO @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:OA_CW_OS_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OA_CW_S~_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OH_CT_CT_OH__1 @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:OH_CT_CT_OH__2 @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:OH_CT_CT_OH__3 @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:OH_CT_CT_OS @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:OH_CW_CS_CS @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:OH_CW_CS_HA @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:OH_CW_NA_CW @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:OH_C~_N~_CT @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OH_C~_N~_H~ @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:OH_P~_OH_HO @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:OS_CO_OH_HO @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:OS_CP_CS_CS @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:OS_CP_SA_CP @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:OS_CT_CT_OS @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:OS_CW_C!_NA @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:OS_CW_CT_C~ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:OS_C~_N~_CT @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OS_C~_N~_H~ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:OS_C~_OS_CT @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OS_Si_OS_Si @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* - @dihedral:OY_SY_CM_CM @atom:*_b*_a*_dOY*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:OY_SY_CM_HC @atom:*_b*_a*_dOY*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:OY_SY_OH_HO @atom:*_b*_a*_dOY*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:O~_C^_N^_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:O~_C^_N^_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O~_C^_N^_CY @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:O~_C^_N^_H~ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:O~_C~_C~_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O~_C~_C~_HC @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:O~_C~_C~_O~ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:O~_C~_NM_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O~_C~_N~_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:O~_C~_N~_CM @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:O~_C~_N~_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O~_C~_N~_CY @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:O~_C~_N~_H~ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:O~_C~_N~_OH @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:O~_C~_OH_HO__1 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:O~_C~_OH_HO__2 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:O~_C~_OS_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:O~_C~_OS_CT__1 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O~_C~_OS_CT__2 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O~_P~_OH_HO @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:O~_P~_OS_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:P~_OS_CT_HC @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:S=_C~_N~_CA @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:S=_C~_N~_CM @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:S=_C~_N~_CT @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:S=_C~_N~_H~ @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:S=_C~_OH_HO @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:S=_C~_OS_CT @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:SA_CP_CP_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:SA_CP_CS_CS @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:SA_CP_CS_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:SA_CP_CT_CT @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:SA_CP_CT_HC @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:SA_CP_CY_CY @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:SA_CP_CY_HC @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:SA_CR_NB_CU @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* - @dihedral:SA_CR_NB_CV @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* - @dihedral:SA_CR_NT_CA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:SA_CR_NT_H~ @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:SA_CR_N~_CA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:SA_CR_N~_H~__1 @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:SA_CR_N~_H~__2 @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:SA_CW_CU_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:SA_CW_CV_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:SA_CW_CW_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:SA_CW_N~_CA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:SA_CW_N~_H~ @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:SH_CW_CS_CS @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:SH_CW_CS_HA @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:SH_CW_NA_CW @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:SY_CM_CM_CT @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:SY_CM_CM_HC @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:Si_CT_CT_HC @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:Si_CT_CT_Si @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* - @dihedral:Si_OS_Si_CT @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:S~_CP_SA_CP @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:S~_CW_CS_CS @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:S~_CW_CS_HA @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:S~_CW_NA_CW @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* - } # (end of dihedrals by type) - - - # ---------- Improper Interactions: ---------- - # https://docs.lammps.org/dihedral_opls.html - # https://docs.lammps.org/improper_cvff.html - # https://docs.lammps.org/improper_harmonic.html - # Syntax: - # improper_coeff ImproperTypeName parameters - - - write_once("In Settings") { - improper_coeff @improper:CM_CT_CM_CT -4.0000 -1 2 # allenes improper - improper_coeff @improper:CM_CT_CM_HC -4.0000 -1 2 # allenes improper - improper_coeff @improper:CM_HC_CM_CT -4.0000 -1 2 # allenes improper - improper_coeff @improper:CM_HC_CM_HC -4.0000 -1 2 # allenes improper - improper_coeff @improper:O~_C~_X~_Y~ 10.5000 -1 2 # improper torsion - improper_coeff @improper:Z~_CA_X~_Y~ 2.5000 -1 2 # improper torsion 9/08 was 2.2 - improper_coeff @improper:Z~_CM_X~_Y~ 15.0000 -1 2 # improper torsion - improper_coeff @improper:Z~_N~_X~_Y~ 2.5000 -1 2 # improper torsion 9/08 was 2.0 - } # (end of improper_coeffs) - - write_once("Data Impropers By Type (opls_imp.py)") { - @improper:CM_CT_CM_CT @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* - @improper:CM_CT_CM_HC @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* - @improper:CM_HC_CM_CT @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* - @improper:CM_HC_CM_HC @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* - @improper:O~_C~_X~_Y~ @atom:*_b*_a*_d*_iO~* @atom:*_b*_a*_d*_iC~* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* - @improper:Z~_CA_X~_Y~ @atom:*_b*_a*_d*_iZ~* @atom:*_b*_a*_d*_iCA* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* - @improper:Z~_CM_X~_Y~ @atom:*_b*_a*_d*_iZ~* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* - @improper:Z~_N~_X~_Y~ @atom:*_b*_a*_d*_iZ~* @atom:*_b*_a*_d*_iN~* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* - } # (end of impropers by type) - - - # LAMMPS supports many different kinds of bonded and non-bonded - # interactions which can be selected at run time. Eventually - # we must inform LAMMPS which of them we will need. We specify - # this in the "In Init" section: - - write_once("In Init") { - units real - atom_style full - bond_style harmonic - angle_style harmonic - dihedral_style opls - improper_style cvff #("harmonic" also works but coeffs should be 2x larger) - # NOTE: in the original oplsaa.lt file the pair style was - # lj/cut/coul/long 11.0 11.0 - # but with an accompanying note stating that OPLSAA/M (2015) - # uses a different pair style, the one used here - # (as I trusted the original author) - pair_style lj/charmm/coul/long 9.0 11.0 - pair_modify mix geometric - special_bonds lj/coul 0.0 0.0 0.5 - kspace_style pppm 0.0001 - } #end of init parameters - -} diff --git a/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/loplsaa.lt b/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/loplsaa.lt deleted file mode 100644 index f5748c2..0000000 --- a/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/loplsaa.lt +++ /dev/null @@ -1,301 +0,0 @@ -############################################################################ -## Extra OPLSAA parameters and atom types for long hydrocarbon chains from: -## LOPLS2012 Sui, Pluhackova, Böckmann, J.Chem.Theory.Comp (2012), 8(4),1459 -## LOPLS2015 Pluhackova,...,Böckmann, J.Phys.Chem.B (2015), 119(49), 15287 -## CREDIT: Sebastian Echeverri, Andrew Jewett (file format conversion) -############################################################################ -## WARNING: This file was generated by hand (see below). -## Please double-check that the properties of the atom types you have -## selected agree with the original LOPLS papers from 2012 and 2015. -## And please let me know if you see any errors. -## -Andrew 2024-12-02 -############################################################################ - - -import "oplsaa.lt" # Load the original definition of the "OPLSAA" object - - -# We will augment the definition of the "OPLSAA" force field below -# to include atom types and dihedral interactions from the 2 papers above -# (LOPLS2012, LOPLS2015). - - -OPLSAA { - - # Below we will use lammps "set" command to assign atom charges - # by atom type. https://docs.lammps.org/set.html - # (Each set command is followed by an atom type description.) - - write_once("In Charges") { - - # LOPLS(2012): - set type @atom:54L charge -0.222 # C - CT | n-CH3 C: alkanes (LOPLS,2012) - set type @atom:57L charge -0.148 # C - CT | CH2 C: alkanes (LOPLS,2012) - set type @atom:60LCH3 charge 0.074 # H - HC | CH3 H: alkanes (LOPLS,2012) - set type @atom:60LCH2 charge 0.074 # H - HC | CH2 H: alkanes (LOPLS,2012) - set type @atom:142L charge -0.16 # C - CM | alkene C (RH-C=) (LOPLS,2012) - set type @atom:144L charge 0.16 # H - HC | alkene H (H-C=) (LOPLS,2012) - set type @atom:141L charge 0.0 # C - CM | alkene C (R2-C=) (LOPLS,2012) - set type @atom:143L charge -0.23 # C - CM | alkene C (H2-C=) (LOPLS,2012) - set type @atom:227L charge 0.005 # C - CM | chloroalkene C (ClH-C=) (LOPLS,2012) - set type @atom:323L charge -0.07 # C - CM | Uracil C5 (LOPLS,2012) - set type @atom:381L charge 0.08 # C - CM | Uracil C6 (LOPLS,2012) - set type @atom:337L charge -0.06 # C - CM | Cytosine C5 (LOPLS,2012) - set type @atom:338L charge 0.1 # C - CM | Cytosine C6 (LOPLS,2012) - set type @atom:381L charge -0.06 # C - CM | CytH+ C5 (LOPLS,2012) - set type @atom:382L charge 0.1 # C - CM | CytH+ C6 (LOPLS,2012) - set type @atom:397L charge 0.18 # C - CM | F3C-C5 thymine; trifluorothymine (LOPLS,2012) - set type @atom:399L charge 0.12 # C - CM | chloroalkene C (Cl2-C=) - tentaive (LOPLS,2012) - set type @atom:517L charge -0.03 # C - CM | vinyl ether HCOR (LOPLS,2012) - set type @atom:518L charge 0.085 # C - CM | vinyl ether RCOR (LOPLS,2012) - set type @atom:708L charge -0.344 # C - CM | C in Cl..CH3..Cl- TS (LOPLS,2012) - set type @atom:1154L charge -0.25 # C - CM | allene C1 CH2 (LOPLS,2012) - set type @atom:1155L charge -0.1 # C - CM | allene C1 CHR (LOPLS,2012) - set type @atom:1156L charge 0.05 # C - CM | allene C1 CR2 (LOPLS,2012) - - # LOPLS(2015): Alcohols - set type @atom:154L charge -0.683 # O - OH | O: mono alcohols (LOPLS,2015) - set type @atom:155L charge 0.418 # H - HO | H(O): mono alcohols (LOPLS,2015) - set type @atom:227L charge -0.7 # O - OH | O: diols "Diol -OH (LOPLS,2015) - set type @atom:170L charge 0.435 # H - HO | H(O): diols (LOPLS,2015) - set type @atom:171L charge -0.73 # O - OH | O: triols (LOPLS,2015) - set type @atom:172L charge 0.465 # H - HO | H(O): triols (LOPLS,2015) - - set type @atom:777L charge 0.06 # H - HC | propylene carbonate H in CH2 - # NOTE: The @atom number for the previous atom might be wrong. - # In the old "loplsaa.lt" file, @atom:718L is a hydrogen atom described this way: - # "Aliphatic hydrogen diols and triols (LOPLS,2015)" - # But the corresponding atom in the old "oplsaa2008.lt" file was described this way: - # "Propylene Carbonate CH2" - # ...which corresponds to @atom:777 in the new "oplsaa.lt" file (from 2023). - # Anyway, please use caution if selecting this atom type. -Andrew 2024-12-02 - - - # LOPLS(2015): Esters - # For the next 3 lines, I might have selected the wrong @atom: numbers: - # Use caution if selecting these atom types. -Andrew 2024-12-02 - set type @atom:465L charge 0.75 # C - C | AA C: esters - for R on C=O, use - (LOPLS,2015) - set type @atom:466L charge -0.55 # O - O | AA =O: esters ketone params (see 280-282 from oplsaa.lt) - (LOPLS,2015) - set type @atom:467L charge -0.45 # O - OS | AA -OR: ester - (LOPLS,2015)" - } #(end of atom partial charges) - - - write_once("Data Masses") { - @atom:54L 12.011 - @atom:57L 12.011 - @atom:60LCH3 1.008 - @atom:60LCH2 1.008 - @atom:142L 12.011 - @atom:144L 1.008 - @atom:141L 12.011 - @atom:143L 12.011 - @atom:154L 15.999 - @atom:155L 1.008 - @atom:169L 15.999 - @atom:170L 1.008 - @atom:171L 15.999 - @atom:172L 1.008 - @atom:227L 12.011 - @atom:323L 12.011 - @atom:324L 12.011 - @atom:337L 12.011 - @atom:338L 12.011 - @atom:381L 12.011 - @atom:382L 12.011 - @atom:397L 12.011 - @atom:399L 12.011 - @atom:465L 12.011 - @atom:466L 15.999 - @atom:467L 15.999 - @atom:517L 12.011 - @atom:518L 12.011 - @atom:708L 12.011 - @atom:777L 1.008 - @atom:1154L 12.011 - @atom:1155L 12.011 - @atom:1156L 12.011 - } #(end of atom masses) - - - # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ---------- - # Each type of atom has a separate ID used for looking up bond parameters - # and a separate ID for looking up 3-body angle interaction parameters - # and a separate ID for looking up 4-body dihedral interaction parameters - # and a separate ID for looking up 4-body improper interaction parameters - # The complete @atom type name includes ALL of these ID numbers. There's - # no need to force the end-user to type the complete name of each atom. - # The "replace" command used below informs moltemplate that the short - # @atom names we have been using above are equivalent to the complete - # @atom names used below: - - replace{ @atom:54L @atom:54L_bCT_aCT_dCTL_iCT } - replace{ @atom:57L @atom:57L_bCT_aCT_dCTL_iCT } - replace{ @atom:60LCH3 @atom:60LCH3_bHC_aHC_dHC_iHC } - replace{ @atom:60LCH2 @atom:60LCH2_bHC_aHC_dHC_iHC } - replace{ @atom:142L @atom:142L_bCM_aCM_dCML_iCM } - replace{ @atom:144L @atom:144L_bHC_aHC_dHC_iHC } - replace{ @atom:141L @atom:141L_bCM_aCM_dCML_iCM } - replace{ @atom:143L @atom:143L_bCM_aCM_dCML_iCM } - replace{ @atom:154L @atom:154L_bOH_aOH_dOHL_iOH } - replace{ @atom:155L @atom:155L_bHO_aHO_dHOL_iHO } - replace{ @atom:169L @atom:169L_bOH_aOH_dOHL_iOH } - replace{ @atom:170L @atom:170L_bHO_aHO_dHOL_iHO } - replace{ @atom:171L @atom:171L_bOH_aOH_dOHL_iOH } - replace{ @atom:172L @atom:172L_bHO_aHO_dHOL_iHO } - replace{ @atom:227L @atom:227L_bCM_aCM_dCML_iCM } - replace{ @atom:323L @atom:323L_bCM_aCM_dCML_iCM } - replace{ @atom:324L @atom:324L_bCM_aCM_dCML_iCM } - replace{ @atom:337L @atom:337L_bCM_aCM_dCML_iCM } - replace{ @atom:338L @atom:338L_bCM_aCM_dCML_iCM } - replace{ @atom:381L @atom:381L_bCM_aCM_dCML_iCM } - replace{ @atom:382L @atom:382L_bCM_aCM_dCML_iCM } - replace{ @atom:397L @atom:397L_bCM_aCM_dCML_iCM } - replace{ @atom:399L @atom:399L_bCM_aCM_dCML_iCM } - replace{ @atom:465L @atom:465L_bC⋄_aC⋄_dC⋄L_iC⋄ } - replace{ @atom:466L @atom:466L_bO⋄_aO⋄_dO⋄L_iO⋄ } - replace{ @atom:467L @atom:467L_bOS_aOS_dOSL_iOS } - replace{ @atom:517L @atom:517L_bCM_aCM_dCML_iCM } - replace{ @atom:518L @atom:518L_bCM_aCM_dCML_iCM } - replace{ @atom:708L @atom:708L_bCM_aCM_dCML_iCM } - replace{ @atom:777L @atom:777L_bHC_aHC_dHC_iHC } - replace{ @atom:1154L @atom:1154L_bCM_aCM_dCML_iCM } - replace{ @atom:1155L @atom:1155L_bCM_aCM_dCML_iCM } - replace{ @atom:1156L @atom:1156L_bCM_aCM_dCML_iCM } - - - - - # --------------- Non-Bonded interactions: --------------------- - # https://docs.lammps.org/pair_lj_cut_coul.html - # Syntax: - # pair_coeff AtomType1 AtomType2 parameters... - - write_once("In Settings") { - pair_coeff @atom:54L_bCT_aCT_dCTL_iCT @atom:54L_bCT_aCT_dCTL_iCT 0.066 3.5 - pair_coeff @atom:57L_bCT_aCT_dCTL_iCT @atom:57L_bCT_aCT_dCTL_iCT 0.066 3.5 - pair_coeff @atom:60LCH3_bHC_aHC_dHC_iHC @atom:60LCH3_bHC_aHC_dHC_iHC 0.03 2.5 - pair_coeff @atom:60LCH2_bHC_aHC_dHC_iHC @atom:60LCH2_bHC_aHC_dHC_iHC 0.026290630975 2.5 - pair_coeff @atom:142L_bCM_aCM_dCML_iCM @atom:142L_bCM_aCM_dCML_iCM 0.076 3.55 - pair_coeff @atom:144L_bHC_aHC_dHC_iHC @atom:144L_bHC_aHC_dHC_iHC 0.03 2.42 - pair_coeff @atom:141L_bCM_aCM_dCML_iCM @atom:141L_bCM_aCM_dCML_iCM 0.076 3.55 - pair_coeff @atom:143L_bCM_aCM_dCML_iCM @atom:143L_bCM_aCM_dCML_iCM 0.076 3.55 - pair_coeff @atom:154L_bOH_aOH_dOHL_iOH @atom:154L_bOH_aOH_dOHL_iOH 0.17 3.12 - pair_coeff @atom:155L_bHO_aHO_dHOL_iHO @atom:155L_bHO_aHO_dHOL_iHO 0.0 0.0 - pair_coeff @atom:169L_bOH_aOH_dOHL_iOH @atom:169L_bOH_aOH_dOHL_iOH 0.17 3.07 - pair_coeff @atom:170L_bHO_aHO_dHOL_iHO @atom:170L_bHO_aHO_dHOL_iHO 0.0 0.0 - pair_coeff @atom:171L_bOH_aOH_dOHL_iOH @atom:171L_bOH_aOH_dOHL_iOH 0.17 3.07 - pair_coeff @atom:172L_bHO_aHO_dHOL_iHO @atom:172L_bHO_aHO_dHOL_iHO 0.0 0.0 - pair_coeff @atom:227L_bCM_aCM_dCML_iCM @atom:227L_bCM_aCM_dCML_iCM 0.076 3.55 - pair_coeff @atom:323L_bCM_aCM_dCML_iCM @atom:323L_bCM_aCM_dCML_iCM 0.08 3.5 - pair_coeff @atom:324L_bCM_aCM_dCML_iCM @atom:324L_bCM_aCM_dCML_iCM 0.08 3.5 - pair_coeff @atom:337L_bCM_aCM_dCML_iCM @atom:337L_bCM_aCM_dCML_iCM 0.08 3.5 - pair_coeff @atom:338L_bCM_aCM_dCML_iCM @atom:338L_bCM_aCM_dCML_iCM 0.08 3.5 - pair_coeff @atom:381L_bCM_aCM_dCML_iCM @atom:381L_bCM_aCM_dCML_iCM 0.08 3.5 - pair_coeff @atom:382L_bCM_aCM_dCML_iCM @atom:382L_bCM_aCM_dCML_iCM 0.08 3.5 - pair_coeff @atom:397L_bCM_aCM_dCML_iCM @atom:397L_bCM_aCM_dCML_iCM 0.08 3.5 - pair_coeff @atom:399L_bCM_aCM_dCML_iCM @atom:399L_bCM_aCM_dCML_iCM 0.076 3.55 - pair_coeff @atom:465L_bC⋄_aC⋄_dC⋄L_iC⋄ @atom:465L_bC⋄_aC⋄_dC⋄L_iC⋄ 0.105 3.1875 - pair_coeff @atom:466L_bO⋄_aO⋄_dO⋄L_iO⋄ @atom:466L_bO⋄_aO⋄_dO⋄L_iO⋄ 0.168 3.108 - pair_coeff @atom:467L_bOS_aOS_dOSL_iOS @atom:467L_bOS_aOS_dOSL_iOS 0.17 2.55 - pair_coeff @atom:517L_bCM_aCM_dCML_iCM @atom:517L_bCM_aCM_dCML_iCM 0.076 3.55 - pair_coeff @atom:518L_bCM_aCM_dCML_iCM @atom:518L_bCM_aCM_dCML_iCM 0.076 3.55 - pair_coeff @atom:708L_bCM_aCM_dCML_iCM @atom:708L_bCM_aCM_dCML_iCM 0.076 3.55 - pair_coeff @atom:777L_bHC_aHC_dHC_iHC @atom:777L_bHC_aHC_dHC_iHC 0.015 2.42 - pair_coeff @atom:1154L_bCM_aCM_dCML_iCM @atom:1154L_bCM_aCM_dCML_iCM 0.086 3.3 - pair_coeff @atom:1155L_bCM_aCM_dCML_iCM @atom:1155L_bCM_aCM_dCML_iCM 0.086 3.3 - pair_coeff @atom:1156L_bCM_aCM_dCML_iCM @atom:1156L_bCM_aCM_dCML_iCM 0.086 3.3 - } #(end of pair_coeffs) - - - - # ----------- Dihedral Interactions: ------------ - # https://docs.lammps.org/dihedral_opls.html - # Syntax: - # dihedral_coeff DihedralTypeName parameters... - - write_once("In Settings") { - dihedral_coeff @dihedral:CTL_CTL_CTL_CTL 0.6446926386 -0.2143420172 0.1782194073 0.0 - dihedral_coeff @dihedral:€€_CML_CML_€€ 0.0 12.2502629063 0.0 0.0 - dihedral_coeff @dihedral:CML_CML_CTL_CTL -0.8050121893 0.3218905354 -0.1032768881 0.0 - dihedral_coeff @dihedral:CTL_CTL_CTL_CML 0.4821902486 0.1343683078 0.1777461759 0.0 - dihedral_coeff @dihedral:HC_CT_OHL_HOL 0.00962596 -0.0145554 0.381091 0.0 - dihedral_coeff @dihedral:HC_CT_CT_OHL 0.0143774 0.033021 0.26687 0.0 - dihedral_coeff @dihedral:CT_CT_OHL_HOL -0.675785 -0.0160421 0.373199 0.0 - dihedral_coeff @dihedral:CT_CT_CT_OHL 1.31261 -0.266307 0.637867 0.0 - dihedral_coeff @dihedral:OHL_CT_CT_OHL 2.69106 -0.849706 0.725731 0.0 - dihedral_coeff @dihedral:CT_C⋄L_OSL_CT 3.11923 5.73771 0.0 0.0 - dihedral_coeff @dihedral:CT_OSL_C⋄L_O⋄L 0.0 5.73772 0.0 0.0 - dihedral_coeff @dihedral:HC_CT_C⋄L_OSL -0.00742471 0.00217734 0.111803 0.0 - dihedral_coeff @dihedral:C⋄L_OSL_CT_CT -1.7354 -1.24844 0.623897 0.0 - dihedral_coeff @dihedral:HC_CT_CT_OSL 0.0113337 0.0236209 0.429747 0.0 - dihedral_coeff @dihedral:CT_CT_C⋄L_OSL 0.884988 -0.626905 -0.493344 0.0 - dihedral_coeff @dihedral:CT_CT_C⋄L_O⋄L -0.276019 1.23685 -0.670745 0.0 - dihedral_coeff @dihedral:C⋄L_CT_CT_HC -0.0021152 0.0173542 -0.295208 0.0 - dihedral_coeff @dihedral:C⋄L_CT_CT_CT -2.30738 -0.627326 0.621951 0.0 - dihedral_coeff @dihedral:CT_CT_CT_OSL 2.25871 -1.02408 1.0071 0.0 - dihedral_coeff @dihedral:OSL_CT_CT_OSL 4.66787 -2.62698 1.3248 0.0 - dihedral_coeff @dihedral:OHL_CT_CT_OSL 5.03208 -2.37742 1.23809 0.0 - } #(end of dihedral_coeffs) - - # Rules for creating dihedral interactions according to atom type: - # DihedralTypeName AtomType1 AtomType2 AtomType3 AtomType4 - # (* = wildcard) - - write_once("Data Dihedrals By Type") { - @dihedral:CTL_CTL_CTL_CTL @atom:*_b*_a*_dCTL*_i* @atom:*_b*_a*_dCTL*_i* @atom:*_b*_a*_dCTL*_i* @atom:*_b*_a*_dCTL*_i* - @dihedral:€€_CML_CML_€€ @atom:* @atom:*_b*_a*_dCML*_i* @atom:*_b*_a*_dCML*_i* @atom:* - @dihedral:CML_CML_CTL_CTL @atom:*_b*_a*_dCML*_i* @atom:*_b*_a*_dCML*_i* @atom:*_b*_a*_dCTL*_i* @atom:*_b*_a*_dCTL*_i* - @dihedral:CTL_CTL_CTL_CML @atom:*_b*_a*_dCTL*_i* @atom:*_b*_a*_dCTL*_i* @atom:*_b*_a*_dCTL*_i* @atom:*_b*_a*_dCML*_i* - @dihedral:HC_CT_OHL_HOL @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOHL*_i* @atom:*_b*_a*_dHOL*_i* - @dihedral:HC_CT_CT_OHL @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOHL*_i* - @dihedral:CT_CT_OHL_HOL @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOHL*_i* @atom:*_b*_a*_dHOL*_i* - @dihedral:CT_CT_CT_OHL @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOHL*_i* - @dihedral:OHL_CT_CT_OHL @atom:*_b*_a*_dOHL*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOHL*_i* - @dihedral:CT_C⋄L_OSL_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC⋄L*_i* @atom:*_b*_a*_dOSL*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_OSL_C⋄L_O⋄L @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOSL*_i* @atom:*_b*_a*_dC⋄L*_i* @atom:*_b*_a*_dO⋄L*_i* - @dihedral:HC_CT_C⋄L_OSL @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC⋄L*_i* @atom:*_b*_a*_dOSL*_i* - @dihedral:C⋄L_OSL_CT_CT @atom:*_b*_a*_dC⋄L*_i* @atom:*_b*_a*_dOSL*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_CT_OSL @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOSL*_i* - @dihedral:CT_CT_C⋄L_OSL @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC⋄L*_i* @atom:*_b*_a*_dOSL*_i* - @dihedral:CT_CT_C⋄L_O⋄L @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC⋄L*_i* @atom:*_b*_a*_dO⋄L*_i* - @dihedral:C⋄L_CT_CT_HC @atom:*_b*_a*_dC⋄L*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C⋄L_CT_CT_CT @atom:*_b*_a*_dC⋄L*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_CT_OSL @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOSL*_i* - @dihedral:OSL_CT_CT_OSL @atom:*_b*_a*_dOSL*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOSL*_i* - @dihedral:OHL_CT_CT_OSL @atom:*_b*_a*_dOHL*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOSL*_i* - } #(end of dihedrals by type) - -} # OPLSAA - - - - -# OPTIONAL: -# Generate a file ("log.cite.loplsaa") containing -# a couple papers describing the LOPLS force field. - -write_once("log.cite.loplsaa") { - If you use any atom types from the "loplsaa.lt" file whose description (in - the "In Charges" section) contains "LOPLS,2012", here is the relevant paper: - Sui, Pluhackova, Böckmann, J.Chem.Theory.Comp (2012), 8(4),1459 - https://doi.org/10.1021/ct200908r - - If you use any atom types from the "loplsaa.lt" file whose description (in - the "In Charges" section) contains "LOPLS,2015", here is the relevant paper: - Pluhackova,...,Böckmann, J.Phys.Chem.B (2015), 119(49), 15287 - https://doi.org/10.1021/acs.jpcb.5b08569 -} - - -############################################################################ -## WARNING -## This file was originally created to work with the old (2008) version of -## of the "oplsaa.lt" file (now called "oplsaa2008.lt"). -## To make it work with the latest version of "oplsaa.lt" (from 2023), -## I looked up every atom type from the previous version of "loplsaa.lt" -## (now called "loplsaa2008.lt"), and tried to find the corresponding atom type -## in the new "oplsaa.lt" file. For most atoms, it was easy to guess, -## but there were a few atoms I was not certain about (which I indicated). -## Since I did this manually, it's possible that mistakes were made. -## Please be careful using this file. -Andrew 2024-12-02 -############################################################################ \ No newline at end of file diff --git a/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa.lt b/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa.lt deleted file mode 100644 index 2fb0f19..0000000 --- a/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa.lt +++ /dev/null @@ -1,10381 +0,0 @@ -# This file was generated automatically using: -# oplsaa2lt.py --name OPLSAA --out oplsaa.lt --par ../oplsaa2023_original_format/Jorgensen_et_al-2023-The_Journal_of_Physical_Chemistry_B.sup-2.par --sb ../oplsaa2023_original_format/Jorgensen_et_al-2023-The_Journal_of_Physical_Chemistry_B.sup-3.sb - -# This file contains OPLSAA parameters and rules for creating angle, dihedral, -# and improper interactions according to OPLSAA conventions. -# (By default, this information in this file comes from this paper: -# https://pubs.acs.org/doi/suppl/10.1021/acs.jpcb.3c06602 -# However that might not be true if custom "oplsaa.par" and "oplsaa.sb" -# files were used when generating this file.) -# -# USAGE: You can create molecules using this force-field this way: -# -# import "oplsaa.lt" -# -# MyMolecule inherits OPLSAA { -# # atom-id mol-id atom-type charge X Y Z -# write('Data Atoms') { -# $atom:c1 $mol @atom:143 0.00 -0.6695 0.00000 0.000 -# $atom:h11 $mol @atom:144 0.00 -1.23422 -0.85446 0.000 -# : -# } -# } -# -# The atom charge in your molecule definition are ignored here and can be set -# to 0.0. (Charges will be assigned later according to the force field rules.) -# Responsibility for choosing the atom types (eg "@atom:143", "@atom:144") falls -# on the user. You must select the type of each atom in the molecule carefully -# by looking at the description in the "In Charges" section of this file -# (see below), and looking for a reasonable match. If your simulation is -# non-neutral, or moltemplate complains that you have missing bond, angle, or -# dihedral types, this means at least one of your atom types is incorrect. - - -OPLSAA { - - # Below we will use lammps "set" command to assign atom charges - # by atom type. https://docs.lammps.org/set.html - - # NOTE1: the commented blocks that you'll find are copied as found in the - # original FF-file, so they don't respect the format/syntax used here - # (I thought some of them could be useful anyway, so I kept them here) - - # NOTE2: I tried to maintain the same two-letter 'general' types as from - # the original FF file. However, some changes had to be made to comply - # to the inner functioning of moltemplate. Such changes were: - # - # C: --> C° - # C$ --> C^ - # N$ --> N^ - # O$ --> O^ - # C# --> C| - # N* --> N§ - # C(O) --> C⟮ - - # NOTE3: The original FF file had types for different water models, - # but it was missing the relevant bonded interactions; therefore, I - # skipped the water types from the original FF, and hardcoded some simple - # water models, with the relevant bonded parameters - - # NOTE4: Water TIP*/SPC* models parameters are taken from LAMMPS doc, - # the user is invited to read the proper sections in the LAMMPS user manual - # to properly understand how to setup a simulation with the desided model. - # As for OPC, it seems it could be implemented in LAMMPS similarly to the - # TIP4P model (where OM distance should be 0.1594 angstrom). - - - write_once("In Charges") { - set type @atom:1 charge 0.000 # H - H~ | Types 1-18, 35, 53 give generic L-J - set type @atom:2 charge 0.000 # He - He | parameters for QM/MM calculations. - set type @atom:3 charge 0.000 # Li - Li | LJ params for H on heteroatom are set - set type @atom:4 charge 0.000 # Be - Be | to zero by BOSS. - set type @atom:5 charge 0.000 # B - B~ | - set type @atom:6 charge 0.000 # C - C~ | - set type @atom:7 charge 0.000 # N - N~ | - set type @atom:8 charge 0.000 # O - O~ | - set type @atom:9 charge 0.000 # F - F~ | - set type @atom:10 charge 0.000 # Ne - Ne | - set type @atom:11 charge 0.000 # Na - Na | - set type @atom:12 charge 0.000 # Mg - Mg | - set type @atom:13 charge 0.000 # Al - Al | - set type @atom:14 charge 0.000 # Si - Si | - set type @atom:15 charge 0.000 # P - P~ | - set type @atom:16 charge 0.000 # S - S~ | - set type @atom:17 charge 0.000 # Cl - Cl | - set type @atom:18 charge 0.000 # Ar - Ar | - set type @atom:20 charge 0.000 # Ne - Ne | 2-A probe - set type @atom:35 charge 0.000 # Br - Br | - set type @atom:53 charge 0.000 # I - I~ | - # - # This file contains the non-bonded and torsional parameters that have been - # published for the OPLS-AA force field and other unpublished parameters. - # W. L. Jorgensen, D. S. Maxwell, and J. Tirado-Rives, - # J. Am. Chem. Soc. 118, 11225-11236 (1996). - # - # New Alkane Parameters - OPLS/2020 - also see 711-716 - # Ghahremanpour, M.; Tirado-Rives, J.; Jorgensen, W. L. - # J. Phys. Chem. B 2022, 126, 5896-5907. - set type @atom:54 charge -0.180 # C - CT | n-CH3 all-atom C: alkanes - set type @atom:55 charge -0.180 # C - CT | iso-CH3 all-atom C: alkanes - set type @atom:56 charge -0.180 # C - CT | neo-CH3 all-atom C: alkanes - set type @atom:57 charge -0.120 # C - CT | CH2 all-atom C: alkanes - set type @atom:58 charge -0.060 # C - CT | CH all-atom C: alkanes - set type @atom:59 charge 0.00 # C - CT | C all-atom C: alkanes - set type @atom:60 charge 0.060 # H - HC | H all-atom H: alkanes - set type @atom:61 charge -0.065 # C - CT | all-atom C: CH3, toluene - set type @atom:62 charge -0.005 # C - CT | all-atom C: CH2, ethyl benzene - set type @atom:63 charge 0.055 # C - CT | all-atom C: CH, i-propyl benzene - set type @atom:64 charge 0.115 # C - CT | all-atom C: C, t-butyl benzene - # Types 66-134 include UA parameters for - # stored solvent models for BOSS and - # should not be removed. - set type @atom:66 charge 0.0 # C - C4 | CH4 66-77: JACS,106,6638 (1984) - set type @atom:67 charge 0.0 # C - C3 | CH3 (C1) ETHANE - set type @atom:68 charge 0.0 # C - C3 | CH3 (C2) N-ALKANES - set type @atom:69 charge 0.0 # C - C3 | CH3 (C3) ISOBUTANE - set type @atom:70 charge 0.0 # C - C3 | CH3 (C4) NEOPENTANE - set type @atom:71 charge 0.0 # C - C2 | CH2 (SP3) ALKANES - set type @atom:72 charge 0.0 # C - C9 | CH2 (SP2) 1-ALKENES - set type @atom:73 charge 0.0 # C - CH | CH (SP3) ISOBUTANE - set type @atom:74 charge 0.0 # C - C8 | CH (SP2) 2-ALKENES - set type @atom:75 charge 0.0 # C - CD | CH (AROM) BENZENOID united atom - set type @atom:76 charge 0.0 # C - CT | C (SP3) NEOPENTANE - set type @atom:77 charge 0.0 # C - C7 | C (SP2) ISOBUTENE - set type @atom:78 charge -0.700 # O - OH | O ALCOHOLS JPC,90,1276 (1986) - set type @atom:79 charge 0.435 # H - HO | H(O) ALCOHOLS " - set type @atom:80 charge 0.265 # C - C3 | CH3 IN METHANOL " - set type @atom:81 charge 0.265 # C - C2 | CH2 IN ETHANOL " - set type @atom:82 charge -0.470 # S - SH | S IN H2S JPC,90,6379 (1986) - set type @atom:83 charge -0.450 # S - SH | S IN RSH " - set type @atom:84 charge -0.470 # S - S~ | S IN RSR " - set type @atom:85 charge -0.300 # S - S~ | S IN RSSR " - set type @atom:86 charge 0.235 # H - HS | H IN H2S " - set type @atom:87 charge 0.270 # H - HS | H(S) IN RSH " - set type @atom:88 charge 0.180 # C - C3 | CH3 IN CH3SH " - set type @atom:89 charge 0.180 # C - C2 | CH2 IN CH3CH2SH " - set type @atom:90 charge 0.235 # C - C3 | CH3 IN CH3SR " - set type @atom:91 charge 0.235 # C - C2 | CH2 IN RCH2SR " - set type @atom:92 charge 0.300 # C - C3 | CH3 IN CH3SSR " - set type @atom:93 charge 0.300 # C - C2 | CH2 IN RCH2SSR " - set type @atom:94 charge -0.430 # N - NZ | N IN CH3CN Mol.Phys.,63,547 (1988) - set type @atom:95 charge 0.280 # C - CZ | C IN CH3CN " - set type @atom:96 charge 0.150 # C - C3 | CH3 IN CH3CN united atom " - set type @atom:100 charge 0.0 # DM - DM | DUMMY ATOM - set type @atom:101 charge 0.000 # He - He | Helium - " " - set type @atom:102 charge 0.0 # Ne - Ne | Neon - Hirschfelder (Wiley,1954) - set type @atom:103 charge 0.000 # Ar - Ar | Ar - Verlet & Weis, - set type @atom:104 charge 0.000 # Kr - Kr | Kr - Mol.Phys.,24,1013 (1972) - set type @atom:105 charge 0.000 # Xe - Xe | Xe - " - set type @atom:106 charge 0.265 # C - CH | CH (SP3) ISOPROPANOL - set type @atom:107 charge 0.265 # C - CT | C (SP3) T-BUTANOL - set type @atom:108 charge -0.50 # O - OS | ETHER O JCC,11,958 (1990) UA - set type @atom:109 charge 0.25 # C - C3 | ETHER CH3 (-O) " - set type @atom:110 charge 0.25 # C - C2 | ETHER CH2 (-O) " - set type @atom:118 charge 0.500 # C - C2 | CH2 Methylenechloride C-Cl=1.772 - set type @atom:119 charge -0.250 # Cl - Cl | Cl Methylenechloride ClCCl = 111.8 - set type @atom:120 charge 0.420 # C - CH | CH Chloroform JPC,94,1683 (1990) - set type @atom:121 charge -0.140 # Cl - Cl | Cl Chloroform C-Cl=1.758 ClCCl = 111.3 - set type @atom:122 charge 0.248 # C - CT | C CCl4 - set type @atom:123 charge -0.062 # Cl - Cl | Cl CCl4 - set type @atom:124 charge 0.139 # S - SZ | DMSO UA unpublished - set type @atom:125 charge -0.459 # O - OY | DMSO - set type @atom:126 charge 0.160 # C - C3 | DMSO - set type @atom:127 charge -1.020 # N - NT | Ammonia - OPLS-AA - set type @atom:128 charge 0.340 # H - H~ | Ammonia - set type @atom:129 charge -0.500 # O - O~ | O in DMF - united atom - set type @atom:130 charge -0.570 # N - N~ | N in DMF - united atom - set type @atom:131 charge 0.500 # C - C~ | C in C=O for UA formamide, DMF. - set type @atom:132 charge 0.285 # C - C3 | CH3 in HCON(CH3)2 DMF - # ALL-ATOM PARAMETERS below here - # 135 - 140 are old OPLS-AA alkane parameters - set type @atom:135 charge -0.18 # C - CT | CH3 all-atom C: alkanes - set type @atom:136 charge -0.12 # C - CT | CH2 all-atom C: alkanes - set type @atom:137 charge -0.06 # C - CT | CH all-atom C: alkanes - set type @atom:138 charge -0.24 # C - CT | CH4 all-atom C: methane mod 1/2020 - set type @atom:139 charge 0.00 # C - CT | C all-atom C: alkanes - set type @atom:140 charge 0.06 # H - HC | H all-atom H: alkanes - set type @atom:141 charge 0.000 # C - CM | alkene C (R2-C=) all atom - set type @atom:142 charge -0.115 # C - CM | alkene C (RH-C=) all atom - set type @atom:143 charge -0.230 # C - CM | alkene C (H2-C=) all atom - set type @atom:144 charge 0.115 # H - HC | alkene H (H-C=) all atom - # 145 06 CA -0.115 3.550 0.070 Benzene C - 12 site JACS,112,4768-90 - set type @atom:145 charge -0.115 # C - CA | Benzene C - 12 site OPLS/2020 - set type @atom:146 charge 0.115 # H - HA | Benzene H - 12 site " - set type @atom:147 charge 0.000 # C - CB | Naphthalene fusion C (C9) - set type @atom:148 charge -0.065 # C - CT | all-atom C: CH3, toluene - set type @atom:149 charge -0.005 # C - CT | all-atom C: CH2, ethyl benzene - set type @atom:150 charge -0.115 # C - C= | diene =CH-CH=; see 178 also - set type @atom:151 charge -0.200 # Cl - Cl | Cl in alkyl chlorides JPCB 16264 (2004) - set type @atom:152 charge -0.006 # C - CT | RCH2Cl " " - set type @atom:153 charge 0.103 # H - HC | H in RCH2Cl - set type @atom:154 charge -0.683 # O - OH | all-atom O: mono alcohols - set type @atom:155 charge 0.418 # H - HO | all-atom H(O): mono alcohols - set type @atom:156 charge 0.040 # H - HC | all-atom H(C): methanol - set type @atom:157 charge 0.145 # C - CT | all-atom C: CH3 & CH2, prim. alcohols - set type @atom:158 charge 0.205 # C - CT | all-atom C: CH, sec. alcohols - set type @atom:159 charge 0.232 # C - CT | all-atom C: C, tert. alcohols OPLS/2020 - set type @atom:160 charge -0.650 # O - OH | all-atom O: mono tert. alcohols OPLS/2020 - set type @atom:165 charge 0.000 # C - CA | Cipso in styrene - set type @atom:166 charge 0.100 # C - CA | C(OH) phenol Use with all - set type @atom:167 charge -0.530 # O - OH | O phenol atom C, H - set type @atom:168 charge 0.430 # H - HO | H phenol 145 & 146 - set type @atom:169 charge -0.700 # O - OH | O: diols - set type @atom:170 charge 0.435 # H - HO | H(O): diols - set type @atom:171 charge -0.730 # O - OH | O: triols - set type @atom:172 charge 0.465 # H - HO | H(O): triols - set type @atom:173 charge 0.145 # C - CT | C(H2OH): diols, triols - set type @atom:174 charge 0.205 # C - CT | C(HROH): " - set type @atom:175 charge 0.265 # C - CT | C(R2OH): " - set type @atom:176 charge 0.060 # H - HC | H(CXOH): " OPLS/2020 - set type @atom:177 charge -0.170 # O - OS | diphenyl ether OPLS/2020 - set type @atom:178 charge 0.000 # C - C= | diene =CR-RC=; see 150 also - set type @atom:179 charge -0.285 # O - OS | O: anisole OPLS/2020 - set type @atom:180 charge -0.400 # O - OS | O: dialkyl ether OPLS/2020 - set type @atom:181 charge 0.110 # C - CT | C(H3OR): methyl ether - set type @atom:182 charge 0.140 # C - CT | C(H2OR): ethyl ether - set type @atom:183 charge 0.170 # C - CT | C(HOR): i-Pr ether - set type @atom:184 charge 0.200 # C - CT | C(OR): t-Bu ether - set type @atom:185 charge 0.030 # H - HC | H(COR): alpha H ether OPLS/2020 see 794 - set type @atom:186 charge -0.330 # O - OS | O: acetal/hemiacetal ether O OPLS/2020 - set type @atom:187 charge -0.700 # O - OH | O(H): hemiacetal - set type @atom:188 charge 0.435 # H - HO | H(O): hemiacetal - set type @atom:189 charge 0.060 # C - CO | C(H2O2): acetal OCH2O - set type @atom:190 charge 0.100 # H - HC | H(CHO2): acetal OCH2O - set type @atom:191 charge 0.195 # C - CO | C(H2O2): hemiacetal OCH2OH - set type @atom:192 charge 0.100 # H - HC | H(CHO2): hemiacetal OCH2OH - set type @atom:193 charge 0.160 # C - CO | C(HCO2): acetal OCHRO - set type @atom:194 charge 0.100 # H - HC | H(CHO2): acetal OCHRO - set type @atom:195 charge 0.295 # C - CO | C(HCO2): hemiacetal OCHROH - set type @atom:196 charge 0.100 # H - HC | H(C2O2): hemiacetal OCHROH - set type @atom:197 charge 0.260 # C - CO | C(C2O2): acetal OCRRO - set type @atom:198 charge 0.395 # C - CO | C(C2O2): hemiacetal OCRROH - set type @atom:199 charge 0.085 # C - CA | C(OMe) anisole OPLS/2020 - set type @atom:200 charge -0.335 # S - SH | all-atom S: OPLS-AA/L (JPC B 2001, 105, 6474) - set type @atom:201 charge -0.470 # S - SH | S IN H2S JPC,90,6379 (1986) - set type @atom:202 charge -0.335 # S - S~ | all-atom S: sulfides OPLS-AA/L - set type @atom:203 charge -0.2175 # S - S~ | all-atom S: disulfides OPLS-AA/L - set type @atom:204 charge 0.155 # H - HS | all-atom H(S): thiols (mod 11/99) - set type @atom:205 charge 0.235 # H - HS | H IN H2S JPC,90,6379 (1986) - set type @atom:206 charge 0.060 # C - CT | all-atom C: CH2, thiols - set type @atom:207 charge 0.120 # C - CT | all-atom C: CH, thiols - set type @atom:208 charge 0.180 # C - CT | all-atom C: C, thiols - set type @atom:209 charge -0.0125 # C - CT | all-atom C: CH3, sulfides OPLS-AA/L - set type @atom:210 charge 0.0475 # C - CT | all-atom C: CH2, sulfides OPLS-AA/L - set type @atom:211 charge 0.1175 # C - CT | all-atom C: CH, sulfides OPLS-AA/L - set type @atom:212 charge 0.1675 # C - CT | all-atom C: C, sulfides OPLS-AA/L - set type @atom:213 charge 0.0375 # C - CT | all-atom C: CH3, disulfides - set type @atom:214 charge 0.0975 # C - CT | all-atom C: CH2, disulfides - set type @atom:215 charge 0.1575 # C - CT | all-atom C: CH, disulfides - set type @atom:216 charge 0.2175 # C - CT | all-atom C: C, disulfides - set type @atom:217 charge 0.000 # C - CT | all-atom C: CH3, methanethiol - set type @atom:218 charge 0.200 # C - CT | C in CH2OH - benzyl alcohols - set type @atom:219 charge 0.260 # C - CT | C in CHROH - benzyl alcohols - set type @atom:220 charge 0.320 # C - CT | C in CR2OH - benzyl alcohols - set type @atom:221 charge -0.055 # C - CA | C(CH2OH) - benzyl alcohols, nitriles - set type @atom:222 charge -0.320 # S - S~ | S in thioanisoles OPLS-AA/L - set type @atom:223 charge 0.080 # C - CT | C in RCH2NH2 and Gly CA (See 900 for amines) - set type @atom:224 charge 0.140 # C - CT | C in R2CHNH2 and Ala CA - set type @atom:225 charge 0.200 # C - CT | C in R3CNH2 and Aib CA - set type @atom:226 charge -0.120 # Cl - Cl | chloroalkene Cl (ClH-C=) - see also 398 - set type @atom:227 charge 0.005 # C - CM | chloroalkene C (ClH-C=) - set type @atom:228 charge 0.1025 # C - CA | C(SMe) thioanisole - set type @atom:229 charge 0.140 # C - CT | C on N: secondary N-CHR2 amide - set type @atom:230 charge 0.200 # C - CT | C on N: secondary N-CR3 amide - set type @atom:231 charge 0.700 # C - C~ | C: C=O in benzophenone - set type @atom:232 charge 0.565 # C - C~ | C: C=O in benzaldehyde - set type @atom:233 charge 0.585 # C - C~ | C: C=O in acetophenone - set type @atom:234 charge 0.615 # C - C~ | C: C=O in benzamide - set type @atom:235 charge 0.500 # C - C~ | C: C=O in amide. Acyl R in amides - set type @atom:236 charge -0.500 # O - O~ | O: C=O in amide. is neutral - use - set type @atom:237 charge -0.760 # N - N~ | N: primary amide. alkane parameters. - set type @atom:238 charge -0.500 # N - N~ | N: secondary amide 279 for formyl H. - set type @atom:239 charge -0.140 # N - N~ | N: tertiary amide NEW TERT AMIDE PARAMETERS: - set type @atom:240 charge 0.380 # H - H~ | H on N: primary amide see 1035-1045 - set type @atom:241 charge 0.300 # H - H~ | H on N: secondary amide - set type @atom:242 charge 0.020 # C - CT | C on N: secondary N-Me amide - set type @atom:243 charge -0.110 # C - CT | C on N: tertiary N-Me amide - set type @atom:244 charge 0.080 # C - CT | C on N: secondary N-CH2R amide - set type @atom:245 charge -0.050 # C - CT | C on N: tertiary N-CH2R amide (Pro Cdelta) - set type @atom:246 charge 0.010 # C - CT | C on N: tertiary N-CHR2 amide (Pro Calpha) - set type @atom:247 charge 0.142 # C - C~ | C in O=C(NH2)2 Urea - set type @atom:248 charge -0.390 # O - O~ | O in O=C(NH2)2 Urea Isr. J. Chem - set type @atom:249 charge -0.542 # N - N~ | N in O=C(NH2)2 Urea 33, 323 (93) - set type @atom:250 charge 0.333 # H - H~ | H in O=C(NH2)2 Urea - set type @atom:251 charge -0.490 # N - N~ | N in imide - set type @atom:252 charge 0.420 # C - C~ | C(=O) in imide - set type @atom:253 charge -0.420 # O - O~ | O in imide - set type @atom:254 charge 0.370 # H - H~ | H(N) in imide - set type @atom:255 charge 0.060 # H - HC | H(C) in formimide - set type @atom:256 charge -0.120 # C - CT | C in CH3 imide - set type @atom:257 charge -0.060 # C - CT | C in RCH2 imide - set type @atom:258 charge 0.000 # C - CT | C in R2CH imide - set type @atom:259 charge 0.060 # C - CT | C in R3C imide - set type @atom:260 charge 0.035 # C - CA | C(CN) benzonitrile cyano - set type @atom:261 charge 0.395 # C - CZ | C(N) benzonitrile - set type @atom:262 charge -0.430 # N - NZ | N benzonitrile - set type @atom:263 charge 0.180 # C - CA | C(Cl) chlorobenzene - set type @atom:264 charge -0.180 # Cl - Cl | Cl chlorobenzene - set type @atom:265 charge -0.385 # N - N~ | N: N-phenylacetamide - set type @atom:266 charge 0.085 # C - CA | ipso C in N-phenylacetamide - set type @atom:267 charge 0.520 # C - C~ | Co in CCOOH carboxylic acid - set type @atom:268 charge -0.530 # O - OH | Oh in CCOOH R in RCOOH is - set type @atom:269 charge -0.440 # O - O~ | Oc in CCOOH neutral; use 135-140 - set type @atom:270 charge 0.450 # H - HO | H in CCOOH - set type @atom:271 charge 0.700 # C - C~ | C in COO- carboxylate - set type @atom:272 charge -0.800 # O - O2 | O: O in COO- carboxylate - set type @atom:273 charge -0.280 # C - CT | C: CH3, carboxylate ion - set type @atom:274 charge -0.220 # C - CT | C: CH2, carboxylate ion - set type @atom:275 charge -0.160 # C - CT | C: CH, carboxylate ion - set type @atom:276 charge -0.100 # C - CT | C: C, carboxylate ion - set type @atom:277 charge 0.450 # C - C~ | AA C: aldehyde & acyl halide - for C-alpha use - set type @atom:278 charge -0.450 # O - O~ | AA O: aldehyde & acyl halide - 135-139 - set type @atom:279 charge 0.000 # H - HC | AA H-alpha in aldehyde & formamide - set type @atom:280 charge 0.470 # C - C~ | AA C: ketone - for C-alpha use - set type @atom:281 charge -0.470 # O - O~ | AA O: ketone - 135-139 - set type @atom:282 charge 0.060 # H - HC | AA H on C-alpha in ketone & aldehyde & acyl halide - set type @atom:283 charge 0.040 # C - CT | AA C-alpha on C-terminal ALA - set type @atom:284 charge -0.020 # C - CT | AA C-alpha on C-terminal GLY - set type @atom:285 charge -0.090 # C - CT | AA C-alpha on C-terminal PRO - set type @atom:286 charge -0.40 # N - N3 | N (NH4+) JPC,90,2174 (1986) N3 sigma and eps changed 5/ - set type @atom:287 charge -0.30 # N - N3 | N (RNH3+) " - set type @atom:288 charge 0.00 # N - N3 | N (R4N+) " Ammonium Ions - set type @atom:289 charge 0.35 # H - H3 | H (NH4+) " see also 940-945, - set type @atom:290 charge 0.33 # H - H3 | H (RNH3+) " 1120-1130, 309-310 - set type @atom:291 charge 0.130 # C - CT | C in CH3NH3+ - set type @atom:292 charge 0.190 # C - CT | C in RCH2NH3+ & CA in N-term Gly - set type @atom:293 charge 0.250 # C - CT | C in R2CHNH3+ & CA in N-term Ala, etc. - set type @atom:294 charge 0.310 # C - CT | C in R3CNH3+ - set type @atom:295 charge 0.230 # C - CT | AA:C-alpha in N-term PRO - set type @atom:296 charge 0.170 # C - CT | AA:C-delta in N-term PRO - set type @atom:297 charge 0.110 # C - CT | CT in CH3NH2+R - set type @atom:298 charge 0.090 # C - CT | AA C-alpha in Gly zwitterion - set type @atom:299 charge 0.150 # C - CT | AA C-alpha in Ala zwitterion - set type @atom:300 charge -0.800 # N - N2 | N: guanidinium NH2 - set type @atom:301 charge 0.460 # H - H3 | H: guanidinium NH2 - set type @atom:302 charge 0.640 # C - CA | C: guanidinium C+ - set type @atom:303 charge -0.700 # N - N2 | N: guanidinium NHR - set type @atom:304 charge 0.440 # H - H3 | H: guanidinium NHR - set type @atom:305 charge 0.200 # C - CT | C: CH3, methylguanidinium - set type @atom:306 charge -0.110 # C - CT | C: CH3, ethylguanidinium - set type @atom:307 charge 0.190 # C - CT | C: CH2(D), ARG, ethylguanidinium - set type @atom:308 charge -0.050 # C - CT | C: CH2(G), ARG - set type @atom:309 charge -0.20 # N - N3 | N (R2NH2+) - set type @atom:310 charge 0.31 # H - H3 | H (R2NH2+) - set type @atom:311 charge -0.46 # N - NC | DAP N1 Diamino- - set type @atom:312 charge 0.36 # C - CA | DAP C2 pyridine - set type @atom:313 charge -0.85 # N - N2 | DAP N-amine - set type @atom:314 charge 0.37 # H - H~ | DAP H-amine - set type @atom:315 charge -0.15 # C - CA | DAP C3 - set type @atom:316 charge 0.10 # H - HA | DAP H3 - set type @atom:317 charge -0.04 # C - CA | DAP C4 - set type @atom:318 charge 0.10 # H - HA | DAP H4 - set type @atom:319 charge -0.60 # N - NA | Uracil N1 -use 938 for nucleoside - set type @atom:320 charge 0.50 # C - C~ | Uracil C2 - set type @atom:321 charge -0.51 # N - NA | Uracil N3 - set type @atom:322 charge 0.45 # C - C~ | Uracil C4 - set type @atom:323 charge -0.07 # C - CM | Uracil C5 - set type @atom:324 charge 0.08 # C - CM | Uracil C6 - set type @atom:325 charge 0.41 # H - H~ | Uracil H-N1 - set type @atom:326 charge -0.40 # O - O~ | Uracil O-C2 - set type @atom:327 charge 0.36 # H - H~ | Uracil H-N3 - set type @atom:328 charge -0.42 # O - O~ | Uracil O-C4 - set type @atom:329 charge 0.10 # H - HC | Uracil H-C5 - set type @atom:330 charge 0.10 # H - HC | Uracil H-C6 Thymine - set type @atom:331 charge -0.14 # C - CT | Thymine C-C5 - set type @atom:332 charge 0.08 # H - HC | Thymine H-CC5 - set type @atom:333 charge -0.56 # N - NA | Cytosine N1 -use 937 for nucleoside - set type @atom:334 charge 0.55 # C - C~ | Cytosine C2 - set type @atom:335 charge -0.54 # N - NC | Cytosine N3 - set type @atom:336 charge 0.46 # C - CA | Cytosine C4 Nucleotide base - set type @atom:337 charge -0.06 # C - CM | Cytosine C5 parameters: - set type @atom:338 charge 0.10 # C - CM | Cytosine C6 JACS,113,2810(1991) - set type @atom:339 charge 0.38 # H - H~ | Cytosine H-N1 - set type @atom:340 charge -0.48 # O - O~ | Cytosine O-C2 - set type @atom:341 charge -0.79 # N - N2 | Cytosine N-C4 - set type @atom:342 charge 0.385 # H - H~ | Cytosine H-NC4/N3 - set type @atom:343 charge 0.355 # H - H~ | Cytosine H-NC4/C5 - set type @atom:344 charge 0.10 # H - HC | Cytosine H-C5 - set type @atom:345 charge 0.10 # H - HA | Cytosine H-C6 - set type @atom:346 charge -0.53 # N - NC | Adenine N1 - set type @atom:347 charge 0.22 # C - CQ | Adenine C2 - set type @atom:348 charge -0.55 # N - NC | Adenine N3 - set type @atom:349 charge 0.38 # C - CB | Adenine C4 - set type @atom:350 charge 0.15 # C - CB | Adenine C5 - set type @atom:351 charge 0.44 # C - CA | Adenine C6 - set type @atom:352 charge -0.49 # N - NB | Adenine N7 Guanine - set type @atom:353 charge 0.20 # C - CR | Adenine C8 Guanine - set type @atom:354 charge -0.50 # N - NA | Adenine N9 Guanine -use 936 for - set type @atom:355 charge 0.20 # H - HA | Adenine H-C2 nucleoside - set type @atom:356 charge -0.81 # N - N2 | Adenine N-C6 - set type @atom:357 charge 0.385 # H - H~ | Adenine H-NC6/N1 - set type @atom:358 charge 0.355 # H - H~ | Adenine H-NC6/C5 - set type @atom:359 charge 0.20 # H - HA | Adenine H-C8 Guanine - set type @atom:360 charge 0.35 # H - H~ | Adenine H-N9 Guanine - set type @atom:361 charge -0.56 # N - NA | Guanine N1 - set type @atom:362 charge 0.46 # C - CA | Guanine C2 - set type @atom:363 charge -0.51 # N - NC | Guanine N3 - set type @atom:364 charge 0.34 # C - CB | Guanine C4 - set type @atom:365 charge 0.12 # C - CB | Guanine C5 - set type @atom:366 charge 0.52 # C - C~ | Guanine C6 - set type @atom:367 charge 0.38 # H - H~ | Guanine H-N1 - set type @atom:368 charge -0.80 # N - N2 | Guanine N-C2 - set type @atom:369 charge 0.40 # H - H~ | Guanine H-NC2 - set type @atom:370 charge -0.51 # O - O~ | Guanine O-C6 - set type @atom:371 charge -0.01 # C - CT | 9-Me A or G C-N9 - set type @atom:372 charge 0.12 # H - HC | 9-Me A or G H-CN9 - set type @atom:373 charge -0.01 # C - CT | 1-Me U or T C-N1 - set type @atom:374 charge 0.14 # H - HC | 1-Me U or T H-CN1 - set type @atom:375 charge -0.01 # C - CT | 1-Me Cytosine C-N1 - set type @atom:376 charge 0.13 # H - HC | 1-Me Cytosine H-CN1 - set type @atom:377 charge -0.64 # N - NA | CytH+ N1 Use AT = N* for nucleoside. - set type @atom:378 charge 0.65 # C - C~ | CytH+ C2 - set type @atom:379 charge -0.74 # N - NA | CytH+ N3 Protonated cytosine. - set type @atom:380 charge 0.66 # C - CA | CytH+ C4 - set type @atom:381 charge -0.06 # C - CM | CytH+ C5 - set type @atom:382 charge 0.10 # C - CM | CytH+ C6 - set type @atom:383 charge 0.49 # H - H~ | CytH+ H-N1 - set type @atom:384 charge -0.30 # O - O~ | CytH+ O-C2 - set type @atom:385 charge 0.48 # H - H~ | CytH+ H-N3 - set type @atom:386 charge -0.81 # N - N2 | CytH+ N-C4 - set type @atom:387 charge 0.46 # H - H~ | CytH+ H-NC4/N3 - set type @atom:388 charge 0.43 # H - H~ | CytH+ H-NC4/C5 - set type @atom:389 charge 0.14 # H - HA | CytH+ H-C5 - set type @atom:390 charge 0.14 # H - HA | CytH+ H-C6 - set type @atom:391 charge 0.01 # C - CT | 1-Me CytH+ C-N1 - set type @atom:392 charge 0.16 # H - HC | 1-Me CytH+ H-CN1 - set type @atom:393 charge 0.780 # P - P~ | P dimethylphosphate anion - set type @atom:394 charge -0.660 # O - O2 | O(=) " OPLS UA - set type @atom:395 charge -0.430 # O - OS | O " see 440 - set type @atom:396 charge 0.020 # C - CT | C in CH3 " for AA - set type @atom:397 charge 0.18 # C - CM | F3C-C5 thymine; trifluorothymine - set type @atom:398 charge -0.060 # Cl - Cl | chloroalkene Cl (Cl2-C=) - tentative - set type @atom:399 charge 0.120 # C - CM | chloroalkene C (Cl2-C=) - tentaive - # - set type @atom:400 charge -1.0 # F - F~ | F- - set type @atom:401 charge -1.0 # Cl - Cl | Cl- - set type @atom:402 charge -1.0 # Br - Br | Br- - set type @atom:403 charge -1.0 # I - I~ | I- 400-410 new OPLS: - set type @atom:405 charge 1.0 # N - N3 | NH4+ K Jensen - set type @atom:406 charge 1.0 # Li - Li | Li+ JCTC 2, 1499 (2006) - set type @atom:407 charge 1.0 # Na - Na | Na+ - set type @atom:408 charge 1.0 # K - K~ | K+ - set type @atom:409 charge 1.0 # Rb - Rb | Rb+ - set type @atom:410 charge 1.0 # Cs - Cs | Cs+ - # Old ion parameters: - # 400 09 F -1.0 2.73295 0.72000 F- JACS 106, 903 (1984) - # 401 17 Cl -1.0 4.41724 0.11779 Cl- JACS 106, 903 (1984) - # 402 35 Br -1.0 4.62376 0.09000 Br- JACS 107, 7793(1985) - # 403 53 I -1.0 5.40000 0.07000 I- JACS 120, 5104(1998) - # 404 03 Li 1.0 1.25992 6.25000 Li+ JACS 106, 903 (1984) - # 405 11 Na 1.0 1.89744 1.60714 Na+ JACS 106, 903 (1984) - # 406 03 Li 1.00 2.126452 0.018279 Li+ - # 407 11 Na 1.00 3.330445 0.002772 Na+ Aqvist's cation - # 408 19 K 1.00 4.934628 0.000328 K+ parameters: - # 409 37 Rb 1.00 5.621773 0.000171 Rb+ JPC,94, 8021 (90) - # 410 55 Cs 1.00 6.715999 0.000081 Cs+ - set type @atom:411 charge 2.00 # Mg - Mg | Mg++ - set type @atom:412 charge 2.00 # Ca - Ca | Ca++ - set type @atom:413 charge 2.00 # Sr - Sr | Sr++ - set type @atom:414 charge 2.00 # Ba - Ba | Ba++ - # - set type @atom:415 charge -0.40 # C - C3 | C in CH3S- thiolate - set type @atom:416 charge 0.10 # H - HC | H in CH3S- - set type @atom:417 charge -0.90 # S - SH | S in CH3S- - set type @atom:418 charge -0.20 # C - C3 | C in CH3O- alkoxide - set type @atom:419 charge 0.06 # H - HC | H in CH3O- - set type @atom:420 charge -0.98 # O - OH | O in CH3O- - set type @atom:421 charge -1.07 # C - CT | C1 in CH2CN- RCN- - set type @atom:422 charge 0.19 # H - HC | H in CH2CN- - set type @atom:423 charge 0.51 # C - CZ | C2 in CH2CN- JACS 111, - set type @atom:424 charge -0.82 # N - NZ | N in CH2CN- 4190 (89) - set type @atom:425 charge -0.30 # C - C3 | C in CH3NH- - set type @atom:426 charge 0.07 # H - HC | HC in CH3NH- RNH- - set type @atom:427 charge -1.31 # N - NC | N in CH3NH- - set type @atom:428 charge 0.40 # H - H~ | HN in CH3NH- - set type @atom:429 charge -0.40 # C - C3 | C2 in CH3CH2- RCH2- - set type @atom:430 charge 0.08 # H - HC | H in CH3CH2- - set type @atom:431 charge 0.00 # C - CT | C1 in CH3CH2- - set type @atom:432 charge 0.07 # H - HC | H1 in CH3CH2- - set type @atom:433 charge -0.98 # He - LP | LP in CH3CH2- - set type @atom:434 charge -1.300 # O - OH | O in OH- Hyroxide O-H = 0.953 A - set type @atom:435 charge 0.300 # H - HO | H in OH- JACS 108, 2517 (86) - set type @atom:436 charge 2.500 # U - U~ | U in UO2+ J Mol Struct 366, 55 (96) - set type @atom:437 charge -0.250 # O - OU | O in UO2+ r(U-O) = 1.80 A - set type @atom:438 charge 0.27 # C - CT | C in dimetyl phosphate - set type @atom:439 charge -0.865 # O - OS | O-(POn)2 in GTP (JT-R 4/4/05) - set type @atom:440 charge 1.62 # P - P~ | P in Me2PO4- - set type @atom:441 charge -0.92 # O - O2 | O= in " - set type @atom:442 charge -0.60 # O - OS | O in " dimethyl - set type @atom:443 charge 0.30 # C - CT | C in " phosphate - set type @atom:444 charge -0.03 # H - HC | H in " 6-31+G* CHELPG - set type @atom:445 charge 1.92 # P - P~ | P in MeOPO3-- - set type @atom:446 charge -1.12 # O - O2 | O= in " - set type @atom:447 charge -0.70 # O - OS | O in " methyl phosphate - set type @atom:448 charge 0.44 # C - CT | C in " 6-31+G* CHELPG - set type @atom:449 charge -0.10 # H - HC | H in " - set type @atom:450 charge 1.62 # P - P~ | P in MePO3Me- - set type @atom:451 charge -0.97 # O - O2 | O= in " - set type @atom:452 charge -0.63 # O - OS | O in " methyl - set type @atom:453 charge 0.28 # C - CT | C(O) " methylphosphonate - set type @atom:454 charge -0.02 # H - HC | H(CO) " 6-31+G* CHELPG - set type @atom:455 charge -0.51 # C - CT | C(P) " - set type @atom:456 charge 0.08 # H - HC | H(CP) " - set type @atom:457 charge -0.14 # C - CA | Cipso benzyl methylphosphonate - set type @atom:458 charge 0.32 # C - CT | C(O) " " - set type @atom:459 charge 0.02 # H - HC | H(CO) " " - set type @atom:460 charge -0.04 # C - CA | Cipso methyl benzylphosphonate - set type @atom:461 charge -0.47 # C - CT | C(P) " " - set type @atom:462 charge 0.12 # H - HC | H(CP) " " - set type @atom:463 charge 0.14 # C - CA | Cipso C6H5OPO3(2-) use with 445-7 - set type @atom:464 charge 0.24 # C - CT | C6(R2) of barbiturate - set type @atom:465 charge 0.490 # C - C~ | AA C: esters - for R on C=O, use - set type @atom:466 charge -0.410 # O - O~ | AA =O: esters ketone params (see 280-282) - set type @atom:467 charge -0.330 # O - OS | AA -OR: ester - - set type @atom:468 charge 0.160 # C - CT | methoxy C in esters - see also 490-492 OPLS/2020 - set type @atom:469 charge 0.030 # H - HC | alkoxy H's in esters - set type @atom:470 charge 0.635 # C - C~ | Co in benzoic acid - set type @atom:471 charge 0.605 # C - C~ | Co in methyl benzoate, aryl ester - set type @atom:472 charge 0.135 # C - CA | Cipso phenyl ester - set type @atom:473 charge -0.215 # O - OS | AA -OR phenyl ester - set type @atom:474 charge 1.48 # S - SY | S in sulfonamide - set type @atom:475 charge -0.68 # O - OY | O in sulfonamide - set type @atom:476 charge -0.54 # C - CT | CH3 attached to S of sulfonamide - set type @atom:477 charge 0.18 # H - HC | H of Me attached to S of sulfonamide - set type @atom:478 charge -1.00 # N - N~ | N: primary amide of sulfonamide - set type @atom:479 charge 0.44 # H - H~ | H on N: primary sulfonamide - set type @atom:480 charge -0.80 # N - N~ | N secondary amide of sulfonamide - set type @atom:481 charge 0.41 # H - H~ | H on N: secondary sulfonamide - set type @atom:482 charge 0.18 # C - CT | alpha CH3-N of sulfonamide - set type @atom:483 charge 0.03 # H - HC | H of alpha CH3-N of sulfonamide - set type @atom:484 charge 0.39 # C - CT | alpha CH2-N of sulfonamide - set type @atom:485 charge -0.06 # H - HC | H of alpha CH2-N of sulfonamide - set type @atom:486 charge -0.18 # C - CT | beta CH3 of N-ethyl sulfonamide - set type @atom:487 charge 0.06 # H - HC | H of beta CH3 of N-ethyl sulfonamide - set type @atom:488 charge 0.00 # C - CA | benzene C attached to S of sulfonamide - set type @atom:489 charge 0.03 # C - CA | benzene C attached to S of alkyl aryl sulfoxide - set type @atom:490 charge 0.19 # C - CT | C(H2OS) ethyl ester - set type @atom:491 charge 0.22 # C - CT | C(HOS) i-pr ester - set type @atom:492 charge 0.25 # C - CT | C(OS) t-bu ester - set type @atom:493 charge 1.374 # S - SY | S in sulfone - set type @atom:494 charge -0.687 # O - OY | O in sulfone - set type @atom:495 charge 0.245 # S - SZ | alkyl aryl sulfoxide - all atom - set type @atom:496 charge 0.130 # S - SZ | sulfoxide - all atom - set type @atom:497 charge -0.420 # O - OY | sulfoxide - all atom - set type @atom:498 charge -0.035 # C - CT | CH3 all-atom C: sulfoxide - set type @atom:499 charge 0.025 # C - CT | CH2 all-atom C: sulfoxide - set type @atom:500 charge 0.075 # C - CS | CG in TRP - set type @atom:501 charge -0.055 # C - CB | CD C in TRP - set type @atom:502 charge 0.130 # C - CN | CE C in TRP - set type @atom:503 charge -0.570 # N - NA | NE in TRP - set type @atom:504 charge 0.420 # H - H~ | H on NE in TRP - set type @atom:505 charge -0.005 # C - CT | CB in HIS - set type @atom:506 charge 0.295 # C - CR | CE1 in HID, HIE - set type @atom:507 charge -0.015 # C - CV | CD2 in HID, CG in HIE - set type @atom:508 charge 0.015 # C - CW | CG in HID, CD2 in HIE - set type @atom:509 charge 0.385 # C - CR | CE1 in HIP - set type @atom:510 charge 0.215 # C - CX | CG, CD2 in HIP - set type @atom:511 charge -0.490 # N - NB | NE in HID, ND in HIE - set type @atom:512 charge -0.540 # N - NA | N in HIP - set type @atom:513 charge 0.460 # H - H~ | H on N in HIP - set type @atom:514 charge -0.115 # C - CW | CD1 in TRP - set type @atom:515 charge 0.055 # C - CT | all-atom C: CH, isopropyl benzene - set type @atom:516 charge 0.115 # C - CT | all-atom C: C, t-butyl benzene - set type @atom:517 charge -0.030 # C - CM | vinyl ether HCOR - set type @atom:518 charge 0.085 # C - CM | vinyl ether RCOR - set type @atom:519 charge 0.000 # C - C! | biphenyl C1 - set type @atom:520 charge -0.678 # N - NC | N in pyridine 6-31G* - set type @atom:521 charge 0.473 # C - CA | C1 in pyridine CHELPG - set type @atom:522 charge -0.447 # C - CA | C2 in pyridine charges - set type @atom:523 charge 0.227 # C - CA | C3 in pyridine for - set type @atom:524 charge 0.012 # H - HA | H1 in pyridine 520-656 - set type @atom:525 charge 0.155 # H - HA | H2 in pyridine - set type @atom:526 charge 0.065 # H - HA | H3 in pyridine - set type @atom:527 charge -0.468 # N - NC | N in pyrazine - set type @atom:528 charge 0.192 # C - CA | C in pyrazine - set type @atom:529 charge 0.042 # H - HA | H in pyrazine - set type @atom:530 charge -0.839 # N - NC | N in pyrimidine - set type @atom:531 charge 0.874 # C - CQ | C2 in pyrimidine - set type @atom:532 charge 0.653 # C - CA | C4 in pyrimidine - set type @atom:533 charge -0.689 # C - CA | C5 in pyrimidine - set type @atom:534 charge -0.032 # H - HA | H2 in pyrimidine - set type @atom:535 charge 0.011 # H - HA | H4 in pyrimidine - set type @atom:536 charge 0.197 # H - HA | H5 in pyrimidine - set type @atom:537 charge -0.331 # N - NC | N in pyridazine - set type @atom:538 charge 0.378 # C - CA | C3 in pyridazine - set type @atom:539 charge -0.160 # C - CA | C4 in pyridazine - set type @atom:540 charge -0.009 # H - HA | H3 in pyridazine - set type @atom:541 charge 0.122 # H - HA | H4 in pyridazine - set type @atom:542 charge -0.239 # N - NA | N in pyrrole - set type @atom:543 charge -0.163 # C - CW | C2 in pyrrole - set type @atom:544 charge -0.149 # C - CS | C3 in pyrrole - set type @atom:545 charge 0.317 # H - H~ | H1 in pyrrole - set type @atom:546 charge 0.155 # H - HA | H2 in pyrrole - set type @atom:547 charge 0.118 # H - HA | H3 in pyrrole - set type @atom:548 charge -0.059 # N - NA | N1 in pyrazole - set type @atom:549 charge -0.491 # N - NB | N2 in pyrazole - set type @atom:550 charge 0.246 # C - CU | C3 in pyrazole - set type @atom:551 charge -0.320 # C - CS | C4 in pyrazole - set type @atom:552 charge -0.034 # C - CW | C5 in pyrazole - set type @atom:553 charge 0.301 # H - H~ | H1 in pyrazole - set type @atom:554 charge 0.072 # H - HA | H3 in pyrazole - set type @atom:555 charge 0.150 # H - HA | H4 in pyrazole - set type @atom:556 charge 0.135 # H - HA | H5 in pyrazole - set type @atom:557 charge -0.257 # N - NA | N1 in imidazole - set type @atom:558 charge 0.275 # C - CR | C2 in imidazole - set type @atom:559 charge -0.563 # N - NB | N3 in imidazole - set type @atom:560 charge 0.185 # C - CV | C4 in imidazole - set type @atom:561 charge -0.286 # C - CW | C5 in imidazole - set type @atom:562 charge 0.306 # H - H~ | H1 in imidazole - set type @atom:563 charge 0.078 # H - HA | H2 in imidazole - set type @atom:564 charge 0.075 # H - HA | H4 in imidazole - set type @atom:565 charge 0.187 # H - HA | H5 in imidazole - set type @atom:566 charge -0.190 # O - OA | O in furan - set type @atom:567 charge -0.019 # C - CW | C2 in furan - set type @atom:568 charge -0.154 # C - CS | C3 in furan - set type @atom:569 charge 0.142 # H - HA | H2 in furan - set type @atom:570 charge 0.126 # H - HA | H3 in furan - set type @atom:571 charge -0.257 # O - OS | O in oxazole - set type @atom:572 charge 0.511 # C - CR | C2 in oxazole - set type @atom:573 charge -0.590 # N - NB | N in oxazole - set type @atom:574 charge 0.169 # C - CV | C4 in oxazole - set type @atom:575 charge -0.148 # C - CW | C5 in oxazole - set type @atom:576 charge 0.043 # H - HA | H2 in oxazole - set type @atom:577 charge 0.091 # H - HA | H4 in oxazole - set type @atom:578 charge 0.181 # H - HA | H5 in oxazole - set type @atom:579 charge -0.122 # O - OS | O in isoxazole - set type @atom:580 charge -0.413 # N - NB | N in isoxazole - set type @atom:581 charge 0.405 # C - CU | C3 in isoxazole - set type @atom:582 charge -0.455 # C - CS | C4 in isoxazole - set type @atom:583 charge 0.250 # C - CW | C5 in isoxazole - set type @atom:584 charge 0.053 # H - HA | H3 in isoxazole - set type @atom:585 charge 0.184 # H - HA | H4 in isoxazole - set type @atom:586 charge 0.098 # H - HA | H5 in isoxazole - set type @atom:587 charge -0.500 # N - NA | N1 in indole - set type @atom:588 charge 0.001 # C - CW | C2 in indole - set type @atom:589 charge -0.390 # C - CS | C3 in indole - set type @atom:590 charge -0.270 # C - CA | C4 in indole - set type @atom:591 charge -0.127 # C - CA | C5 in indole - set type @atom:592 charge -0.108 # C - CA | C6 in indole - set type @atom:593 charge -0.258 # C - CA | C7 in indole - set type @atom:594 charge 0.220 # C - CW | C8 in indole - set type @atom:595 charge 0.225 # C - CS | C9 in indole - set type @atom:596 charge 0.376 # H - H~ | H1 in indole - set type @atom:597 charge 0.147 # H - HA | H2 in indole - set type @atom:598 charge 0.172 # H - HA | H3 in indole - set type @atom:599 charge 0.155 # H - HA | H4 in indole - set type @atom:600 charge 0.107 # H - HA | H5 in indole - set type @atom:601 charge 0.110 # H - HA | H6 in indole - set type @atom:602 charge 0.140 # H - HA | H7 in indole - set type @atom:603 charge -0.694 # N - NC | N1 in quinoline - set type @atom:604 charge 0.425 # C - CA | C2 in quinoline - set type @atom:605 charge -0.359 # C - CA | C3 in quinoline - set type @atom:606 charge -0.008 # C - CA | C4 in quinoline - set type @atom:607 charge -0.197 # C - CA | C5 in quinoline - set type @atom:608 charge -0.112 # C - CA | C6 in quinoline - set type @atom:609 charge -0.070 # C - CA | C7 in quinoline - set type @atom:610 charge -0.307 # C - CA | C8 in quinoline - set type @atom:611 charge 0.563 # C - CA | C9 in quinoline - set type @atom:612 charge -0.051 # C - CA | C10 in quinoline - set type @atom:613 charge 0.028 # H - HA | H2 in quinoline - set type @atom:614 charge 0.146 # H - HA | H3 in quinoline - set type @atom:615 charge 0.119 # H - HA | H4 in quinoline - set type @atom:616 charge 0.133 # H - HA | H5 in quinoline - set type @atom:617 charge 0.113 # H - HA | H6 in quinoline - set type @atom:618 charge 0.114 # H - HA | H7 in quinoline - set type @atom:619 charge 0.157 # H - HA | H8 in quinoline - set type @atom:620 charge -0.760 # N - NC | N1 in purine (9H) - set type @atom:621 charge 0.679 # C - CQ | C2 in purine - set type @atom:622 charge -0.788 # N - NC | N3 in purine - set type @atom:623 charge 0.736 # C - CB | C4 in purine - set type @atom:624 charge 0.038 # C - CB | C5 in purine - set type @atom:625 charge 0.343 # C - CA | C6 in purine - set type @atom:626 charge -0.642 # N - NB | N7 in purine - set type @atom:627 charge 0.452 # C - CR | C8 in purine - set type @atom:628 charge -0.682 # N - NA | N9 in purine - set type @atom:629 charge 0.024 # H - HA | H2 in purine - set type @atom:630 charge 0.101 # H - HA | H6 in purine - set type @atom:631 charge 0.086 # H - HA | H8 in purine - set type @atom:632 charge 0.413 # H - H~ | H9 in purine - set type @atom:633 charge -0.030 # S - SA | S in thiazole OPLS-AA/L - set type @atom:634 charge 0.242 # C - CR | C2 in thiazole - set type @atom:635 charge -0.515 # N - NB | N in thiazole - set type @atom:636 charge 0.228 # C - CV | C4 in thiazole - set type @atom:637 charge -0.299 # C - CW | C5 in thiazole - set type @atom:638 charge 0.101 # H - HA | H2 in thiazole - set type @atom:639 charge 0.068 # H - HA | H4 in thiazole - set type @atom:640 charge 0.205 # H - HA | H5 in thiazole - set type @atom:641 charge -0.951 # N - NC | N in 1,3,5-triazine - set type @atom:642 charge 0.965 # C - CQ | C in 1,3,5-triazine - set type @atom:643 charge -0.014 # H - HA | H in 1,3,5-triazine - set type @atom:644 charge 0.130 # C - CA | C5 in serotonin - set type @atom:645 charge 0.052 # C - CT | C on C3 in serotonin - set type @atom:646 charge -0.599 # N - NC | N in 1,10-phenanthroline - set type @atom:647 charge 0.392 # C - CA | C2 in 1,10-phenanthroline - set type @atom:648 charge -0.348 # C - CA | C3 in 1,10-phenanthroline - set type @atom:649 charge 0.020 # C - CA | C4 in 1,10-phenanthroline - set type @atom:650 charge -0.042 # C - CA | C12 in 1,10-phenanthroline - set type @atom:651 charge 0.347 # C - CA | C11 in 1,10-phenanthroline - set type @atom:652 charge -0.196 # C - CA | C5 in 1,10-phenanthroline - set type @atom:653 charge 0.032 # H - HA | H2 in 1,10-phenanthroline - set type @atom:654 charge 0.146 # H - HA | H3 in 1,10-phenanthroline - set type @atom:655 charge 0.108 # H - HA | H4 in 1,10-phenanthroline - set type @atom:656 charge 0.140 # H - HA | H5 in 1,10-phenanthroline - set type @atom:657 charge 0.122 # N - NA | N1 in 1-methylimidazole - set type @atom:658 charge 0.166 # C - CR | C2 in 1-methylimidazole - set type @atom:659 charge -0.580 # N - NB | N3 in 1-methylimidazole - set type @atom:660 charge 0.173 # C - CV | C4 in 1-methylimidazole - set type @atom:661 charge -0.395 # C - CW | C5 in 1-methylimidazole - set type @atom:662 charge -0.199 # C - CT | C1 in 1-methylimidazole - set type @atom:663 charge 0.118 # H - HA | H2 in 1-methylimidazole - set type @atom:664 charge 0.093 # H - HA | H4 in 1-methylimidazole - set type @atom:665 charge 0.208 # H - HA | H5 in 1-methylimidazole - set type @atom:666 charge 0.098 # H - HC | HC1 in 1-methylimidazole - set type @atom:667 charge -0.139 # C - CT | C1 in 1-ethylimidazole - set type @atom:668 charge -0.079 # C - CT | C1 in 1-isopropylimidazole - set type @atom:669 charge 0.099 # C - CT | C1 in 1-MeO-Me-imidazole - set type @atom:670 charge -0.168 # C - CT | CH3, 2-methyl pyridine - set type @atom:671 charge -0.108 # C - CT | CH2, 2-ethyl pyridine - set type @atom:672 charge -0.189 # C - CT | CH3, 3-methyl pyridazine - set type @atom:673 charge -0.129 # C - CT | CH2, 3-ethyl pyridazine - set type @atom:674 charge -0.169 # C - CT | CH3, 4-methyl pyrimidine - set type @atom:675 charge -0.109 # C - CT | CH2, 4-ethyl pyrimidine - set type @atom:676 charge -0.138 # C - CT | CH3, 2-methyl pyrazine - set type @atom:677 charge -0.078 # C - CT | CH2, 2-ethyl pyrazine - set type @atom:678 charge -0.025 # C - CT | CH3, 2-methyl pyrrole - set type @atom:679 charge 0.035 # C - CT | CH2, 2-ethyl pyrrole - set type @atom:680 charge -0.038 # C - CT | CH3, 2-methyl furan - set type @atom:681 charge 0.022 # C - CT | CH2, 2-ethyl furan - set type @atom:682 charge -0.334 # S - SH | S in 6-mercaptopurine OPLS-AA/L - set type @atom:683 charge 0.255 # H - HS | H(S) in 6-mercaptopurine - set type @atom:684 charge 0.523 # C - CA | C6 in 6-mercaptopurine - set type @atom:685 charge 0.500 # C - C^ | C: C=O beta-lactam - set type @atom:686 charge -0.140 # N - N^ | N: beta-lactam; O is 236 - set type @atom:687 charge 0.2275 # C - CY | CH(N): penicillin - set type @atom:688 charge 0.140 # C - CY | CH(CO): penicillin - set type @atom:689 charge -0.008 # C - CT | CH3, 3-methyl indole - set type @atom:690 charge 0.588 # C - C! | 2-phenyl pyridine C2 - set type @atom:691 charge -0.103 # C - C! | 2-phenyl pyridine C2' - set type @atom:692 charge -0.332 # C - C! | 3-phenyl pyridine C3 - set type @atom:693 charge 0.040 # C - C! | 3-phenyl pyridine C3' - set type @atom:694 charge 0.342 # C - C! | 4-phenyl pyridine C4 - set type @atom:695 charge -0.050 # C - C! | 4-phenyl pyridine C4' - set type @atom:696 charge -0.205 # S - S~ | S in diphenylthioether OPLS-AA/L - set type @atom:697 charge 3.000 # Ac - Ac | Ac+3 Actinide params - - set type @atom:698 charge 4.000 # Th - Th | Th+4 - set type @atom:699 charge 3.000 # Am - Am | Am+3 F. van Veggel - set type @atom:700 charge 0.619 # C - C+ | C+ in t-butyl+ B3LYP/6-31G* - set type @atom:701 charge -0.395 # C - CT | C in t-butyl+ charges - set type @atom:702 charge 0.174 # H - HC | H in t-butyl+ - set type @atom:703 charge 3.000 # La - La | La+3 - set type @atom:704 charge 3.000 # Nd - Nd | Nd+3 Lanthanide params - - set type @atom:705 charge 3.000 # Eu - Eu | Eu+3 F. van Veggel, Chem Eur J - set type @atom:706 charge 3.000 # Gd - Gd | Gd+3 5, 90 (1999). - set type @atom:707 charge 3.000 # Yb - Yb | Yb+3 see also JPC-A 104, 7659 (2000) - set type @atom:708 charge -0.344 # C - CM | C in Cl..CH3..Cl- TS - set type @atom:709 charge -0.628 # Cl - Cl | Cl charges: JACS 117,2024 (95) - set type @atom:710 charge 0.200 # H - HC | H in Cl..CH3..Cl- TS - set type @atom:711 charge -0.12 # C - CY | CH2 C: cyclopropane OPLS-2020 - set type @atom:712 charge -0.06 # C - CY | CHR C: cyclopropane OPLS-2020 - set type @atom:713 charge 0.00 # C - CY | CR2 C: cyclopropane OPLS-2020 - set type @atom:714 charge -0.12 # C - CY | CH2 C: cyclobutane OPLS-2020 - set type @atom:715 charge -0.06 # C - CY | CHR C: cyclobutane OPLS-2020 - set type @atom:716 charge 0.00 # C - CY | CR2 C: cyclobutane OPLS-2020 - set type @atom:718 charge 0.280 # C - CA | C(F) fluorobenzene - set type @atom:719 charge -0.280 # F - F~ | F fluorobenzene - set type @atom:720 charge 0.130 # C - CA | C(F) hexafluorobenzene - set type @atom:721 charge -0.130 # F - F~ | F hexafluorobenzene - set type @atom:722 charge -0.220 # Br - Br | Br alkyl bromide (UA) - set type @atom:723 charge 0.220 # C - C2 | CH2 alkyl bromide (UA) - set type @atom:724 charge 0.150 # C - CA | C(CF3) trifluoromethylbenzene - set type @atom:725 charge 0.450 # C - CT | CF3 " - set type @atom:726 charge -0.200 # F - F~ | F " - set type @atom:727 charge 0.200 # C - CA | C(F) difluorobenzenes - set type @atom:728 charge -0.200 # F - F~ | F difluorobenzenes - set type @atom:729 charge 0.150 # C - CA | C(Br) bromobenzene JCTC 2012, 8, 3895 - set type @atom:730 charge -0.150 # Br - Br | Br bromobenzene - set type @atom:731 charge 0.100 # C - CA | C(I) iodobenzene sigma CA changed to 0.068 - set type @atom:732 charge -0.100 # I - I~ | I iodobenzene in OPLS/2020 - set type @atom:733 charge 0.055 # C - CY | all-atom C: CH, cyclopropyl/butyl benzene - set type @atom:734 charge -0.220 # S - SH | all-atom S: thiophenol (HS is #204) OPLS-AA/L - set type @atom:735 charge 0.065 # C - CA | C(S) thiophenol - set type @atom:736 charge 0.013 # C - CA | CG of Benzamidine - set type @atom:737 charge -0.106 # C - CA | CD of Benzamidine - set type @atom:738 charge -0.090 # C - CA | CE of Benzamidine - set type @atom:739 charge -0.119 # C - CA | CZ of Benzamidine - set type @atom:740 charge 0.141 # H - HA | HD of Benzamidine - set type @atom:741 charge 0.129 # H - HA | HE of Benzamidine - set type @atom:742 charge 0.827 # C - CA | C+ of Benzamidine - set type @atom:743 charge -0.885 # N - N2 | N-H2 of Benzamidine - set type @atom:744 charge 0.426 # H - H~ | H1-N of Benzamidine - set type @atom:745 charge 0.465 # H - H~ | H2-N of Benzamidine - set type @atom:746 charge 0.119 # H - HA | H-CG of Benzamidine - set type @atom:747 charge -0.02 # C - CT | CH3 in neutral MeGDN - set type @atom:748 charge 0.04 # C - CT | CD of neutral ARG - set type @atom:749 charge -0.620 # N - NY | NE " - set type @atom:750 charge -0.785 # N - NC | N1 " " " (HN=CZ) - set type @atom:751 charge -0.785 # N - NY | N2 " " " (H2N-CZ) - set type @atom:752 charge 0.550 # C - CA | CZ " " " - set type @atom:753 charge -0.560 # N - NZ | N IN RCN all-atom nitriles - set type @atom:754 charge 0.460 # C - CZ | C IN RCN " - set type @atom:755 charge -0.080 # C - CT | C of CH3 in CH3CN - set type @atom:756 charge -0.020 # C - CT | C of CH2 in RCH2CN - set type @atom:757 charge 0.040 # C - CT | C of CH in R2CHCN - set type @atom:758 charge 0.100 # C - CT | C of C in R3CCN - set type @atom:759 charge 0.06 # H - HC | HC-CT-CN alpha-H in nitriles - set type @atom:760 charge 0.54 # N - NO | N in nitro R-NO2 - set type @atom:761 charge -0.37 # O - ON | O in nitro R-NO2 - set type @atom:762 charge 0.02 # C - CT | CT-NO2 nitromethane - set type @atom:763 charge 0.06 # H - HC | HC-CT-NO2 alpha-H in nitroalkanes - set type @atom:764 charge 0.08 # C - CT | CT-NO2 nitroethane - set type @atom:765 charge 0.14 # C - CT | CT-NO2 2-nitropropane - set type @atom:766 charge 0.20 # C - CT | CT-NO2 2-methyl-2-nitropropane - set type @atom:767 charge 0.65 # N - NO | N in nitro Ar-NO2 - set type @atom:768 charge 0.09 # C - CA | C(NO2) nitrobenzene - set type @atom:769 charge 0.035 # C - CT | C of CH2 in PhCH2CN - set type @atom:770 charge -0.900 # N - NC | N in neutral benzamidine - set type @atom:771 charge -0.500 # O - O~ | propylene carbonate O - set type @atom:772 charge 0.860 # C - C~ | " C=O Lucienne's - set type @atom:773 charge -0.450 # O - OS | " OS parameters - set type @atom:774 charge 0.210 # C - CT | " C in CH2 - set type @atom:775 charge 0.160 # C - CT | " C in CH - set type @atom:776 charge -0.100 # C - CT | " C in CH3 see also 789 - set type @atom:777 charge 0.030 # H - HC | " H in CH2 - set type @atom:778 charge 0.030 # H - HC | " H in CH - set type @atom:779 charge 0.060 # H - HC | " H in CH3 - set type @atom:780 charge -0.780 # O - OS | O-(POn)2 in GTP (JT-R 10/18/05) - set type @atom:781 charge 0.9684 # P - P+ | phosphonium R4P+ - set type @atom:782 charge -0.5081 # C - CT | CH3PR3+ 6-31G* CHELPG - set type @atom:783 charge -0.0080 # C - CT | RCH2PR3+ - set type @atom:784 charge 0.1720 # H - HC | H in CH3PR3+ - set type @atom:785 charge 1.3400 # P - P~ | P in PF6- - set type @atom:786 charge -0.3900 # F - F~ | F in PF6- - set type @atom:787 charge 0.794 # N - N~ | N in NO3- F. van Veggel - set type @atom:788 charge -0.598 # O - O~ | O in NO3- r(NO) = - set type @atom:789 charge 0.180 # C - CT | methoxy C in carbonate - set type @atom:790 charge 0.150 # C - CA | C(CF3) trifluoromethylbenzene test - set type @atom:791 charge 0.450 # C - CF | CF3 " test - set type @atom:792 charge -0.200 # F - F~ | F " test - set type @atom:793 charge 0.380 # C - CA | C-ipso phenylguanidinium ion - set type @atom:794 charge 0.030 # H - HC | H(COR): alpha H ether 2020 for CH3-O-R - set type @atom:798 charge 0.00 # C - CT | CH4 all-atom C: q = 0 - set type @atom:799 charge 0.00 # H - HC | H all-atom H: q = 0 - set type @atom:900 charge -0.900 # N - NT | N primary amines - set type @atom:901 charge -0.780 # N - NT | N secondary amines - set type @atom:902 charge -0.630 # N - NT | N tertiary amines - set type @atom:903 charge 0.000 # C - CT | CH3(N) primary aliphatic amines, H(C) type 911 - set type @atom:904 charge 0.020 # C - CT | CH3(N) secondary aliphatic amines, H(C) type 911 - set type @atom:905 charge 0.030 # C - CT | CH3(N) tertiary aliphatic amines, H(C) type 911 - set type @atom:906 charge 0.060 # C - CT | CH2(N) primary aliphatic amines, H(C) type 911 - set type @atom:907 charge 0.080 # C - CT | CH2(N) secondary aliphatic amines, H(C) type 911 - set type @atom:908 charge 0.090 # C - CT | CH2(N) tertiary aliphatic amines, H(C) type 911 - set type @atom:909 charge 0.360 # H - H~ | H(N) primary amines - set type @atom:910 charge 0.380 # H - H~ | H(N) secondary amines - set type @atom:911 charge 0.06 # H - HC | H(C) for Carbons directly bonded to N in amines, diamine - set type @atom:912 charge 0.120 # C - CT | CH primary isopropyl amine - set type @atom:913 charge 0.180 # C - CT | C primary t-butyl amine - set type @atom:914 charge 0.140 # C - CT | CH secondary isopropyl amine - set type @atom:915 charge 0.150 # C - CT | CH tertiary isopropyl amine - set type @atom:916 charge 0.180 # C - CA | C(NH2) aniline - set type @atom:917 charge 0.200 # C - CA | C(NHR) N-methylaniline - set type @atom:918 charge 0.210 # C - CA | C(NR2) N,N-dimethylaniline - set type @atom:919 charge 0.115 # C - CT | C in CH2NH2 - benzyl amines; C(CH2NH2) is #221 - set type @atom:920 charge 0.175 # C - CT | C in CHRNH2 - benzyl amines - set type @atom:921 charge 0.235 # C - CT | C in CR2NH2 - benzyl amines - set type @atom:922 charge 0.195 # C - CT | C in CH2OR - benzyl ethers; C(CH2OR) is #221 - set type @atom:923 charge 0.1525 # C - CT | C in CH2SR - benzyl sulfides; C(CH2SR) is #221 - set type @atom:924 charge 0.135 # C - CT | C in CH2NHR - benzyl amines; C(CH2NH2) is #221 - set type @atom:925 charge -0.200 # C - CZ | alkyne C%C - acetylene - set type @atom:926 charge 0.200 # H - HC | alkyne RC%CH terminal H - set type @atom:927 charge 0.020 # C - CT | H3C-C%C - set type @atom:928 charge 0.080 # C - CT | RCH2-C%C - set type @atom:929 charge 0.140 # C - CT | R2CH-C%C - set type @atom:930 charge 0.200 # C - CT | R3C-C%C - set type @atom:931 charge 0.450 # C - CO | C1' of (ade, gua) by Deping - set type @atom:932 charge 0.480 # C - CO | C1' of cyt by Deping - set type @atom:933 charge 0.510 # C - CO | C1' of (ura, thy) by Deping - set type @atom:934 charge -0.655 # O - OH | O5' by Deping - set type @atom:935 charge 0.390 # H - HO | H(3') OH by Deping - set type @atom:936 charge -0.50 # N - N§ | Adenine N9 Guanine nucleosides - set type @atom:937 charge -0.56 # N - N§ | Cytosine N1 nucleoside - set type @atom:938 charge -0.60 # N - N§ | Uracil N1 Thymine nucleosides - set type @atom:939 charge 0.000 # C - CZ | alkyne RC%CR - only did MC for MeCCMe - set type @atom:940 charge -0.10 # N - N3 | N (R3NH+) - set type @atom:941 charge 0.29 # H - H3 | H (R3NH+) - set type @atom:942 charge 0.090 # C - CT | C in CH3NHR2+ - set type @atom:943 charge 0.150 # C - CT | C in RCH2NHR2+ - set type @atom:944 charge 0.210 # C - CT | C in R2CHNHR2+ - set type @atom:945 charge 0.270 # C - CT | C in R3CNHR2+ - set type @atom:946 charge 0.096 # C - CW | C2 in 2-phenylfuran - set type @atom:947 charge -0.039 # C - CS | C3 in 3-phenylfuran - set type @atom:948 charge 0.027 # C - C! | C2' in 2-phenylfuran - set type @atom:949 charge 0.011 # C - C! | C3' in 2-phenylfuran - set type @atom:950 charge 0.074 # H - HC | glycine zwit. 6-31G* CHELPG charges - set type @atom:951 charge -0.029 # C - CT | glycine zwit. 6-31G* CHELPG charges - set type @atom:952 charge 0.700 # C - C~ | glycine zwit. 6-31G* CHELPG charges - set type @atom:953 charge -0.352 # N - N3 | glycine zwit. 6-31G* CHELPG charges - set type @atom:954 charge -0.709 # O - O2 | glycine zwit. 6-31G* CHELPG charges - set type @atom:955 charge 0.317 # H - H3 | glycine zwit. 6-31G* CHELPG charges - set type @atom:956 charge -0.220 # F - F~ | F in monoalkyl fluorides tentative - set type @atom:957 charge 0.020 # C - CT | RCH2F " " tentative - set type @atom:958 charge 0.100 # H - HC | H in RCHF tentative - set type @atom:959 charge 0.120 # C - CT | R2CHF " " tentative - set type @atom:960 charge 0.220 # C - CT | R3CF " " tentative - set type @atom:961 charge 0.36 # C - CF | CF3 perfluoroalkanes JPC A, 105, 4118 - set type @atom:962 charge 0.24 # C - CF | CF2 perfluoroalkanes " - set type @atom:963 charge 0.12 # C - CF | CF perfluoroalkanes " - set type @atom:964 charge 0.48 # C - CF | CF4 " - set type @atom:965 charge -0.120 # F - F~ | F F in perfluoroalkanes " - set type @atom:966 charge 0.250 # C - CT | CF2H difluoromethylbenzene - set type @atom:967 charge 0.150 # H - HC | H in CF2H " - set type @atom:968 charge -0.080 # C - CT | FCH2COO- fluoroacetate tentative - set type @atom:969 charge -0.106 # C - CT | ClCH2COO- chloroacetate " - set type @atom:970 charge -0.200 # Cl - Cl | Cl in alkyl chlorides repeat of 151 - set type @atom:971 charge -0.006 # C - CT | RCH2Cl " " 152 - set type @atom:972 charge 0.103 # H - HC | H in RCHCl 153 - set type @atom:973 charge 0.097 # C - CT | R2CHCl " " tentative - set type @atom:974 charge 0.200 # C - CT | R3CCl " " tentative - set type @atom:975 charge -0.200 # Br - Br | Br in alkyl bromides JPCB 16264 (2004) - set type @atom:976 charge -0.006 # C - CT | RCH2Br " " " - set type @atom:977 charge 0.103 # H - HC | H in RCHBr " - set type @atom:978 charge 0.097 # C - CT | R2CHBr " " tentative - set type @atom:979 charge 0.200 # C - CT | R3CBr " " tentative - set type @atom:980 charge -0.080 # F - F~ | F in acyl fluoride tentative - set type @atom:981 charge -0.080 # Cl - Cl | Cl in acyl chloride tentative - set type @atom:982 charge -0.080 # Br - Br | Br in acyl bromide tentative - set type @atom:983 charge 0.100 # C - CA | C(OCF3): trifluoroanisole - set type @atom:984 charge -0.250 # O - OS | O: trifluoroanisole - set type @atom:985 charge 0.600 # C - CT | C in CF3: trifluoroanisole - set type @atom:986 charge -0.150 # F - F~ | F: trifluoroanisole - set type @atom:987 charge -0.025 # N - N~ | N: N-methyl,N-phenylacetamide - set type @atom:988 charge -0.045 # C - CA | ipso C in N-methyl,N-phenylacetamide - set type @atom:989 charge 0.145 # C - CT | C in CH2NR2 - benzyl amines; C(CH2NH2) is #221 - set type @atom:990 charge 0.888 # C - C~ | C in hydroxamic acid jtr 11/98 - set type @atom:991 charge 1.003 # C - C~ | C in aromatic hydroxamic aciT - set type @atom:992 charge -0.658 # O - O~ | O in hydroxamic acid - set type @atom:993 charge -0.634 # N - N~ | N in hydroxamic acid - set type @atom:994 charge 0.411 # H - H~ | HN in hydroxamic acid - set type @atom:995 charge -0.442 # O - OH | OH in hydroxamic acid - set type @atom:996 charge 0.435 # H - HO | HO in hydroxamic acid - set type @atom:997 charge 0.225 # C - CT | C in CHROR - benzyl ethers; C(CHROR) is #221 - set type @atom:998 charge 0.255 # C - CT | C in CRROR - benzyl ethers; C(CRROR) is #221 - set type @atom:1000 charge -0.034 # C - C! | 3-phenyl pyrrole C3 - set type @atom:1001 charge 0.003 # C - C! | 3-phenyl pyrrole C3' - set type @atom:1002 charge 0.300 # C - C! | 4-phenyl imidazole C4 - set type @atom:1003 charge -0.040 # C - C! | 4-phenyl imidazole C4' - set type @atom:1004 charge -0.0575 # C - CA | diphenylmethane Cipso - set type @atom:1005 charge 2.0 # Zn - Zn | JACS 113, 8262 (1991) Zinc - # - # Halogen Bonding - Jorgensen, W. L.; Schyman, P. JCTC 2012, 8, 3895-3901. - set type @atom:1006 charge 0.075 # XX - XC | chlorine plus site Jan 23, 2012 - set type @atom:1007 charge 0.100 # XX - XB | bromine plus site Jan 23, 2012 - set type @atom:1008 charge 0.110 # XX - XI | iodine plus site Jan 23, 2012 - set type @atom:1009 charge 0.175 # C - CA | C(Cl) chlorobenzene with X site - set type @atom:1010 charge -0.250 # Cl - Cl | Cl chlorobenzene with X site - # - set type @atom:1011 charge -0.070 # C - CT | C(I) iodoalkane - tentative - primary - set type @atom:1012 charge 0.030 # C - CT | C(I) iodoalkane - tentative - secondary - set type @atom:1013 charge 0.130 # C - CT | C(I) iodoalkane - tentative - tertiary - set type @atom:1014 charge -0.130 # I - I~ | I iodoalkane - tentative - set type @atom:1015 charge 0.100 # H - HC | H in RCHI - # - set type @atom:1016 charge 0.170 # C - CA | C(Br) bromobenzene with X site - set type @atom:1017 charge -0.270 # Br - Br | Br bromobenzene with X site - set type @atom:1018 charge 0.150 # C - CA | C(I) iodobenzene with X site - set type @atom:1019 charge -0.260 # I - I~ | I iodobenzene with X site - # - set type @atom:1021 charge -0.685 # N - N~ | N of secondary N-phenyl sulfonamide - set type @atom:1022 charge 0.155 # C - CA | benzene C on N of N-phenyl sulfonamide - set type @atom:1025 charge -0.400 # O - O^ | O epoxide oxirane - set type @atom:1026 charge 0.140 # C - CY | CH2 epoxide - set type @atom:1027 charge 0.170 # C - CY | CH epoxide - set type @atom:1028 charge 0.200 # C - CY | C epoxide - set type @atom:1029 charge 0.030 # H - HC | H epoxide on C-O - set type @atom:1032 charge -0.100 # C - CA | ipso C in benzoate ion - set type @atom:1033 charge -0.427 # N - N~ | N: N-phenylurea - set type @atom:1034 charge 0.218 # C - CA | ipso C in N-phenylurea - set type @atom:1035 charge 0.600 # C - C~ | C: C=O in tert amide. Acyl R in amides - set type @atom:1036 charge -0.600 # O - O~ | O: C=O in tert amide. is neutral - use - set type @atom:1037 charge -0.360 # N - NM | N: tertiary amide JCC 25, 1322 (2004) - set type @atom:1038 charge 0.000 # C - CT | C on N: tertiary amide CH3 - set type @atom:1039 charge 0.060 # C - CT | C on N: tertiary amide CH2R - set type @atom:1040 charge 0.120 # C - CT | C on N: tertiary amide CHR2 - set type @atom:1041 charge 0.180 # C - CT | C on N: tertiary amide CR3 - set type @atom:1042 charge 0.060 # H - HC | H on CT:tertiary amide - set type @atom:1043 charge 0.570 # C - C~ | C: C=O in tert formamide. - set type @atom:1044 charge -0.570 # O - O~ | O: C=O in tert formamide. - set type @atom:1045 charge 0.000 # H - HC | H on CO: tert formamide - #--------- backbone atoms for Beta-3-Peptides (xc 1049) JT-R Nov'05, some from DW - set type @atom:1049 charge 0.020 # C - CT | CH; Calpha in beta-2-peptides - set type @atom:1050 charge -0.040 # C - CT | CH2; Calpha in all (M, N-ter) - set type @atom:1051 charge 0.000 # C - CT | CH2; Cbeta in b-Gly (M, C-ter) - set type @atom:1052 charge 0.060 # C - CT | CH; Cbeta in most (M, C-ter) - set type @atom:1053 charge -0.070 # C - CT | CH; Cbeta in b-Pro (M, C-ter) - set type @atom:1054 charge -0.140 # C - CT | CH2; Calpha for all (C-ter) - set type @atom:1055 charge 0.170 # C - CT | CH; Cbeta for most (N-ter) - set type @atom:1056 charge 0.110 # C - CT | CH; Cbeta for b-Gly (N-ter) - set type @atom:1057 charge 0.150 # C - CT | CH; Cbeta for b-Pro (N-ter) - set type @atom:1058 charge 0.170 # C - CT | CH2; Cepsilon for b-Pro (N-ter) - #--------- silicon - wlj unpublished - set type @atom:1060 charge 0.320 # Si - Si | Si in tetraalkylsilane R4Si - set type @atom:1061 charge 0.250 # Si - Si | Si in R3SiH - set type @atom:1062 charge 0.180 # Si - Si | Si in R2SiH2 - set type @atom:1063 charge 0.110 # Si - Si | Si in RSiH3 - set type @atom:1064 charge -0.010 # H - H~ | H on Si in silane, silanol, silyl ether - set type @atom:1065 charge -0.26 # C - CT | CH3 on Si in silane, " - set type @atom:1066 charge -0.20 # C - CT | CH2 on Si in silane, " - set type @atom:1067 charge -0.14 # C - CT | CH on Si in silane, " - set type @atom:1068 charge -0.08 # C - CT | C on Si in silane, " - set type @atom:1069 charge -0.08 # C - CA | C ipso in phenyl silane - set type @atom:1070 charge 0.39 # Si - Si | Si in R3SiOH - set type @atom:1071 charge 0.32 # Si - Si | Si in R2SiHOH - set type @atom:1072 charge 0.25 # Si - Si | Si in RSiH2OH - set type @atom:1073 charge -0.50 # O - OH | O in SiOH silanol - set type @atom:1074 charge 0.35 # H - HO | H in SiOH silanol - set type @atom:1075 charge 0.39 # Si - Si | Si in R3SiOR silyl ether - set type @atom:1076 charge 0.32 # Si - Si | Si in R2SiHOR " - set type @atom:1077 charge 0.25 # Si - Si | Si in RSiH2OR " - set type @atom:1078 charge -0.35 # O - OS | O: alkyl silyl ether - R on O is 181-185 - set type @atom:1079 charge 0.24 # Si - Si | Si in R3SiSi disilane - set type @atom:1080 charge 0.17 # Si - Si | Si in R2SiHSi disilane - set type @atom:1081 charge 0.10 # Si - Si | Si in RSiH2Si disilane - set type @atom:1082 charge 0.03 # Si - Si | Si in H3Si-Si disilane - set type @atom:1083 charge 0.040 # Si - Si | Si in SiH4 - set type @atom:1084 charge 0.18 # Si - Si | Si in SiH3OH - set type @atom:1096 charge -0.230 # C - CA | C in C5H5- cyclopentadienyl anion - set type @atom:1097 charge 0.030 # H - HA | H in C5H5- cyclopentadienyl anion - set type @atom:1098 charge -0.099 # C - CA | C in C5H5 cyclopentadienyl radical - set type @atom:1099 charge 0.099 # H - HA | H in C5H5 cyclopentadienyl radical - set type @atom:1100 charge -1.0 # F - F~ | F- 1100-1114 provide - set type @atom:1101 charge -1.0 # Cl - Cl | Cl- sigmas that yield the - set type @atom:1102 charge -1.0 # Br - Br | Br- correct free energies - set type @atom:1103 charge -1.0 # I - I~ | I- of hydration for - set type @atom:1106 charge 1.00 # Li - Li | Li+ The epsilons are - set type @atom:1107 charge 1.00 # Na - Na | Na+ unchanged from - set type @atom:1108 charge 1.00 # K - K~ | K+ 400-414. - set type @atom:1109 charge 1.00 # Rb - Rb | Rb+ - set type @atom:1110 charge 1.00 # Cs - Cs | Cs+ - set type @atom:1111 charge 2.00 # Mg - Mg | Mg++ - set type @atom:1112 charge 2.00 # Ca - Ca | Ca++ - set type @atom:1113 charge 2.00 # Sr - Sr | Sr++ - set type @atom:1114 charge 2.00 # Ba - Ba | Ba++ - set type @atom:1120 charge -0.050 # C - CT | C in CH3NR3+ July 2005 - set type @atom:1121 charge 0.050 # C - CT | C in RCH2NR3+ WLJ - set type @atom:1122 charge 0.150 # C - CT | C in R2CHNR3+ ammonium - set type @atom:1123 charge 0.250 # C - CT | C in R3CNR3+ - set type @atom:1124 charge 0.100 # H - HC | H in CH3NR3+ - set type @atom:1125 charge 0.115 # N - N3 | N (ArNR3+) Anilinium Ion - set type @atom:1126 charge 0.135 # C - CA | Cipso (ArNR3+) - set type @atom:1127 charge 0.015 # N - N3 | N (ArNR2H+) - set type @atom:1128 charge 0.155 # C - CA | Cipso (ArNR2H+) - set type @atom:1151 charge 0.000 # C - C| | triene C (R2-C=) central C=C - set type @atom:1152 charge -0.115 # C - C| | triene C (RH-C=) central C=C - set type @atom:1153 charge 0.150 # H - HC | allene H - set type @atom:1154 charge -0.250 # C - CM | allene C1 CH2 - set type @atom:1155 charge -0.100 # C - CM | allene C1 CHR - set type @atom:1156 charge 0.050 # C - CM | allene C1 CR2 - set type @atom:1157 charge -0.100 # C - C° | allene C2 - set type @atom:1158 charge 0.200 # C - C° | ketene C2 - set type @atom:1159 charge -0.250 # O - O~ | ketene O - set type @atom:1160 charge 0.700 # C - C° | CO2 Madura 2009 carbon dioxide - set type @atom:1161 charge -0.350 # O - O~ | CO2 Madura 2009 - set type @atom:1200 charge 0.088 # C - CT | CB in N-Me HIS - set type @atom:1233 charge 0.000 # S - SA | S thiazole jlj0003 OPLS-AA/L - set type @atom:1234 charge 0.350 # C - CR | C2 thiazole jlj0003 - set type @atom:1235 charge -0.400 # N - NB | N thiazole jlj0003 - set type @atom:1236 charge 0.000 # C - CV | C4 thiazole jlj0003 - set type @atom:1237 charge -0.150 # C - CW | C5 thiazole jlj0003 - set type @atom:1239 charge 0.200 # H - HA | H4 thiazole jlj0003 - set type @atom:1240 charge 0.200 # H - HA | H5 thiazole jlj0003 - set type @atom:1260 charge 0.1263 # C - CT | CH2 Trifluoroethanol TFE - set type @atom:1261 charge 0.5323 # C - CT | CF3 E Duffy Thesis 1994 - set type @atom:1262 charge -0.6351 # O - OH | OH " - set type @atom:1263 charge 0.4286 # H - HO | HO " - set type @atom:1264 charge -0.2057 # F - F~ | F " - set type @atom:1265 charge 0.0825 # H - HC | H " - set type @atom:1268 charge -0.005 # C - CY | CHCH=CH2 vinylcyclopropane OPLS-2020 - set type @atom:1269 charge -0.170 # C - CM | vinylcyclopropane - set type @atom:1270 charge 0.080 # C - CY | CHC%CH ethynylcyclopropane OPLS-2020 - set type @atom:1271 charge -0.140 # C - CZ | ethynylcyclopropane - # - set type @atom:9999 charge -0.830 # S - tipO | TIP3P/F water O, long-range Coulombic solver - set type @atom:9998 charge +0.415 # H - tipH | TIP3P/F water H, long-range Coulombic solver - set type @atom:9997 charge 0.00 # S - tipO | TIP4P water O, long-range Coulombic solver - set type @atom:9996 charge +0.5242 # H - tipH | TIP4P water H, long-range Coulombic solver - set type @atom:9995 charge -1.0484 # XX - tipM | TIP4P water M, long-range Coulombic solver - set type @atom:9994 charge 0.00 # S - tipO | TIP5P water O, long-range Coulombic solver - set type @atom:9993 charge +0.241 # H - tipH | TIP5P water H, long-range Coulombic solver - set type @atom:9992 charge -0.241 # XX - tipL | TIP5P water L, long-range Coulombic solver - set type @atom:9991 charge -0.820 # S - spcO | SPC water O - set type @atom:9989 charge -0.8476 # S - spcO | SPC/E water O - set type @atom:9990 charge +0.410 # H - spcH | SPC water H - set type @atom:9988 charge +0.4238 # H - spcH | SPC/E water H - set type @atom:9987 charge 0.00 # S - opcO | OPC water O - set type @atom:9986 charge +0.679142 # H - opcH | OPC water H - set type @atom:9985 charge -1.358284 # XX - opcE | OPC water E - } # (end of atom partial charges) - - - write_once("Data Masses") { - @atom:1 1.008 - @atom:2 4.003 - 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@atom:1077 28.086 - @atom:1078 15.999 - @atom:1079 28.086 - @atom:1080 28.086 - @atom:1081 28.086 - @atom:1082 28.086 - @atom:1083 28.086 - @atom:1084 28.086 - @atom:1096 12.011 - @atom:1097 1.008 - @atom:1098 12.011 - @atom:1099 1.008 - @atom:1100 18.998 - @atom:1101 35.453 - @atom:1102 79.904 - @atom:1103 126.905 - @atom:1106 6.941 - @atom:1107 22.990 - @atom:1108 39.098 - @atom:1109 85.468 - @atom:1110 132.905 - @atom:1111 24.305 - @atom:1112 40.078 - @atom:1113 87.620 - @atom:1114 137.327 - @atom:1120 12.011 - @atom:1121 12.011 - @atom:1122 12.011 - @atom:1123 12.011 - @atom:1124 1.008 - @atom:1125 14.007 - @atom:1126 12.011 - @atom:1127 14.007 - @atom:1128 12.011 - @atom:1151 12.011 - @atom:1152 12.011 - @atom:1153 1.008 - @atom:1154 12.011 - @atom:1155 12.011 - @atom:1156 12.011 - @atom:1157 12.011 - @atom:1158 12.011 - @atom:1159 15.999 - @atom:1160 12.011 - @atom:1161 15.999 - @atom:1200 12.011 - @atom:1233 32.065 - @atom:1234 12.011 - @atom:1235 14.007 - @atom:1236 12.011 - @atom:1237 12.011 - @atom:1239 1.008 - @atom:1240 1.008 - @atom:1260 12.011 - @atom:1261 12.011 - @atom:1262 15.999 - @atom:1263 1.008 - @atom:1264 18.998 - @atom:1265 1.008 - @atom:1268 12.011 - @atom:1269 12.011 - @atom:1270 12.011 - @atom:1271 12.011 - @atom:9999 32.065 - @atom:9998 1.008 - @atom:9997 32.065 - @atom:9996 1.008 - @atom:9995 0.00000000000000001 - @atom:9994 32.065 - @atom:9993 1.008 - @atom:9992 0.00000000000000001 - @atom:9991 32.065 - @atom:9989 32.065 - @atom:9990 1.008 - @atom:9988 1.008 - @atom:9987 32.065 - @atom:9986 1.008 - @atom:9985 0.00000000000000001 - } # (end of atom masses) - - - # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ---------- - # Each type of atom has a separate ID used for looking up bond parameters - # and a separate ID for looking up 3-body angle interaction parameters - # and a separate ID for looking up 4-body dihedral interaction parameters - # and a separate ID for looking up 4-body improper interaction parameters - # The complete @atom type name includes ALL of these ID numbers. There's - # no need to force the end-user to type the complete name of each atom. - # The "replace" command used below informs moltemplate that the short - # @atom names we have been using above are equivalent to the complete - # @atom names used below: - - replace{ @atom:1 @atom:1_bH~_aH~_dH~_iH~ } - replace{ @atom:2 @atom:2_bHe_aHe_dHe_iHe } - replace{ @atom:3 @atom:3_bLi_aLi_dLi_iLi } - replace{ @atom:4 @atom:4_bBe_aBe_dBe_iBe } - replace{ @atom:5 @atom:5_bB~_aB~_dB~_iB~ } - replace{ @atom:6 @atom:6_bC~_aC~_dC~_iC~ } - replace{ @atom:7 @atom:7_bN~_aN~_dN~_iN~ } - replace{ @atom:8 @atom:8_bO~_aO~_dO~_iO~ } - replace{ @atom:9 @atom:9_bF~_aF~_dF~_iF~ } - replace{ @atom:10 @atom:10_bNe_aNe_dNe_iNe } - replace{ @atom:11 @atom:11_bNa_aNa_dNa_iNa } - replace{ @atom:12 @atom:12_bMg_aMg_dMg_iMg } - replace{ @atom:13 @atom:13_bAl_aAl_dAl_iAl } - replace{ @atom:14 @atom:14_bSi_aSi_dSi_iSi } - replace{ @atom:15 @atom:15_bP~_aP~_dP~_iP~ } - replace{ @atom:16 @atom:16_bS~_aS~_dS~_iS~ } - replace{ @atom:17 @atom:17_bCl_aCl_dCl_iCl } - replace{ @atom:18 @atom:18_bAr_aAr_dAr_iAr } - replace{ @atom:20 @atom:20_bNe_aNe_dNe_iNe } - replace{ @atom:35 @atom:35_bBr_aBr_dBr_iBr } - replace{ @atom:53 @atom:53_bI~_aI~_dI~_iI~ } - replace{ @atom:54 @atom:54_bCT_aCT_dCT_iCT } - replace{ @atom:55 @atom:55_bCT_aCT_dCT_iCT } - replace{ @atom:56 @atom:56_bCT_aCT_dCT_iCT } - replace{ @atom:57 @atom:57_bCT_aCT_dCT_iCT } - replace{ @atom:58 @atom:58_bCT_aCT_dCT_iCT } - replace{ @atom:59 @atom:59_bCT_aCT_dCT_iCT } - replace{ @atom:60 @atom:60_bHC_aHC_dHC_iHC } - replace{ @atom:61 @atom:61_bCT_aCT_dCT_iCT } - replace{ @atom:62 @atom:62_bCT_aCT_dCT_iCT } - replace{ @atom:63 @atom:63_bCT_aCT_dCT_iCT } - replace{ @atom:64 @atom:64_bCT_aCT_dCT_iCT } - replace{ @atom:66 @atom:66_bC4_aC4_dC4_iC4 } - replace{ @atom:67 @atom:67_bC3_aC3_dC3_iC3 } - replace{ @atom:68 @atom:68_bC3_aC3_dC3_iC3 } - replace{ @atom:69 @atom:69_bC3_aC3_dC3_iC3 } - replace{ @atom:70 @atom:70_bC3_aC3_dC3_iC3 } - replace{ @atom:71 @atom:71_bC2_aC2_dC2_iC2 } - replace{ @atom:72 @atom:72_bC9_aC9_dC9_iC9 } - replace{ @atom:73 @atom:73_bCH_aCH_dCH_iCH } - replace{ @atom:74 @atom:74_bC8_aC8_dC8_iC8 } - replace{ @atom:75 @atom:75_bCD_aCD_dCD_iCD } - replace{ @atom:76 @atom:76_bCT_aCT_dCT_iCT } - replace{ @atom:77 @atom:77_bC7_aC7_dC7_iC7 } - replace{ @atom:78 @atom:78_bOH_aOH_dOH_iOH } - replace{ @atom:79 @atom:79_bHO_aHO_dHO_iHO } - replace{ @atom:80 @atom:80_bC3_aC3_dC3_iC3 } - replace{ @atom:81 @atom:81_bC2_aC2_dC2_iC2 } - replace{ @atom:82 @atom:82_bSH_aSH_dSH_iSH } - replace{ @atom:83 @atom:83_bSH_aSH_dSH_iSH } - replace{ @atom:84 @atom:84_bS~_aS~_dS~_iS~ } - replace{ @atom:85 @atom:85_bS~_aS~_dS~_iS~ } - replace{ @atom:86 @atom:86_bHS_aHS_dHS_iHS } - replace{ @atom:87 @atom:87_bHS_aHS_dHS_iHS } - replace{ @atom:88 @atom:88_bC3_aC3_dC3_iC3 } - replace{ @atom:89 @atom:89_bC2_aC2_dC2_iC2 } - replace{ @atom:90 @atom:90_bC3_aC3_dC3_iC3 } - replace{ @atom:91 @atom:91_bC2_aC2_dC2_iC2 } - replace{ @atom:92 @atom:92_bC3_aC3_dC3_iC3 } - replace{ @atom:93 @atom:93_bC2_aC2_dC2_iC2 } - replace{ @atom:94 @atom:94_bNZ_aNZ_dNZ_iNZ } - replace{ @atom:95 @atom:95_bCZ_aCZ_dCZ_iCZ } - replace{ @atom:96 @atom:96_bC3_aC3_dC3_iC3 } - replace{ @atom:100 @atom:100_bDM_aDM_dDM_iDM } - replace{ @atom:101 @atom:101_bHe_aHe_dHe_iHe } - replace{ @atom:102 @atom:102_bNe_aNe_dNe_iNe } - replace{ @atom:103 @atom:103_bAr_aAr_dAr_iAr } - replace{ @atom:104 @atom:104_bKr_aKr_dKr_iKr } - replace{ @atom:105 @atom:105_bXe_aXe_dXe_iXe } - replace{ @atom:106 @atom:106_bCH_aCH_dCH_iCH } - replace{ @atom:107 @atom:107_bCT_aCT_dCT_iCT } - replace{ @atom:108 @atom:108_bOS_aOS_dOS_iOS } - replace{ @atom:109 @atom:109_bC3_aC3_dC3_iC3 } - replace{ @atom:110 @atom:110_bC2_aC2_dC2_iC2 } - replace{ @atom:118 @atom:118_bC2_aC2_dC2_iC2 } - replace{ @atom:119 @atom:119_bCl_aCl_dCl_iCl } - replace{ @atom:120 @atom:120_bCH_aCH_dCH_iCH } - replace{ @atom:121 @atom:121_bCl_aCl_dCl_iCl } - replace{ @atom:122 @atom:122_bCT_aCT_dCT_iCT } - replace{ @atom:123 @atom:123_bCl_aCl_dCl_iCl } - replace{ @atom:124 @atom:124_bSZ_aSZ_dSZ_iSZ } - replace{ @atom:125 @atom:125_bOY_aOY_dOY_iOY } - replace{ @atom:126 @atom:126_bC3_aC3_dC3_iC3 } - replace{ @atom:127 @atom:127_bNT_aNT_dNT_iNT } - replace{ @atom:128 @atom:128_bH~_aH~_dH~_iH~ } - replace{ @atom:129 @atom:129_bO~_aO~_dO~_iO~ } - replace{ @atom:130 @atom:130_bN~_aN~_dN~_iN~ } - replace{ @atom:131 @atom:131_bC~_aC~_dC~_iC~ } - replace{ @atom:132 @atom:132_bC3_aC3_dC3_iC3 } - replace{ @atom:135 @atom:135_bCT_aCT_dCT_iCT } - replace{ @atom:136 @atom:136_bCT_aCT_dCT_iCT } - replace{ @atom:137 @atom:137_bCT_aCT_dCT_iCT } - replace{ @atom:138 @atom:138_bCT_aCT_dCT_iCT } - replace{ @atom:139 @atom:139_bCT_aCT_dCT_iCT } - replace{ @atom:140 @atom:140_bHC_aHC_dHC_iHC } - replace{ @atom:141 @atom:141_bCM_aCM_dCM_iCM } - replace{ @atom:142 @atom:142_bCM_aCM_dCM_iCM } - replace{ @atom:143 @atom:143_bCM_aCM_dCM_iCM } - replace{ @atom:144 @atom:144_bHC_aHC_dHC_iHC } - replace{ @atom:145 @atom:145_bCA_aCA_dCA_iCA } - replace{ @atom:146 @atom:146_bHA_aHA_dHA_iHA } - replace{ @atom:147 @atom:147_bCB_aCB_dCB_iCB } - replace{ @atom:148 @atom:148_bCT_aCT_dCT_iCT } - replace{ @atom:149 @atom:149_bCT_aCT_dCT_iCT } - replace{ @atom:150 @atom:150_bC=_aC=_dC=_iC= } - replace{ @atom:151 @atom:151_bCl_aCl_dCl_iCl } - replace{ @atom:152 @atom:152_bCT_aCT_dCT_iCT } - replace{ @atom:153 @atom:153_bHC_aHC_dHC_iHC } - replace{ @atom:154 @atom:154_bOH_aOH_dOH_iOH } - replace{ @atom:155 @atom:155_bHO_aHO_dHO_iHO } - replace{ @atom:156 @atom:156_bHC_aHC_dHC_iHC } - replace{ @atom:157 @atom:157_bCT_aCT_dCT_iCT } - replace{ @atom:158 @atom:158_bCT_aCT_dCT_iCT } - replace{ @atom:159 @atom:159_bCT_aCT_dCT_iCT } - replace{ @atom:160 @atom:160_bOH_aOH_dOH_iOH } - replace{ @atom:165 @atom:165_bCA_aCA_dCA_iCA } - replace{ @atom:166 @atom:166_bCA_aCA_dCA_iCA } - replace{ @atom:167 @atom:167_bOH_aOH_dOH_iOH } - replace{ @atom:168 @atom:168_bHO_aHO_dHO_iHO } - replace{ @atom:169 @atom:169_bOH_aOH_dOH_iOH } - replace{ @atom:170 @atom:170_bHO_aHO_dHO_iHO } - replace{ @atom:171 @atom:171_bOH_aOH_dOH_iOH } - replace{ @atom:172 @atom:172_bHO_aHO_dHO_iHO } - replace{ @atom:173 @atom:173_bCT_aCT_dCT_iCT } - replace{ @atom:174 @atom:174_bCT_aCT_dCT_iCT } - replace{ @atom:175 @atom:175_bCT_aCT_dCT_iCT } - replace{ @atom:176 @atom:176_bHC_aHC_dHC_iHC } - replace{ @atom:177 @atom:177_bOS_aOS_dOS_iOS } - replace{ @atom:178 @atom:178_bC=_aC=_dC=_iC= } - replace{ @atom:179 @atom:179_bOS_aOS_dOS_iOS } - replace{ @atom:180 @atom:180_bOS_aOS_dOS_iOS } - replace{ @atom:181 @atom:181_bCT_aCT_dCT_iCT } - replace{ @atom:182 @atom:182_bCT_aCT_dCT_iCT } - replace{ @atom:183 @atom:183_bCT_aCT_dCT_iCT } - replace{ @atom:184 @atom:184_bCT_aCT_dCT_iCT } - replace{ @atom:185 @atom:185_bHC_aHC_dHC_iHC } - replace{ @atom:186 @atom:186_bOS_aOS_dOS_iOS } - replace{ @atom:187 @atom:187_bOH_aOH_dOH_iOH } - replace{ @atom:188 @atom:188_bHO_aHO_dHO_iHO } - replace{ @atom:189 @atom:189_bCO_aCO_dCO_iCO } - replace{ @atom:190 @atom:190_bHC_aHC_dHC_iHC } - replace{ @atom:191 @atom:191_bCO_aCO_dCO_iCO } - replace{ @atom:192 @atom:192_bHC_aHC_dHC_iHC } - replace{ @atom:193 @atom:193_bCO_aCO_dCO_iCO } - replace{ @atom:194 @atom:194_bHC_aHC_dHC_iHC } - replace{ @atom:195 @atom:195_bCO_aCO_dCO_iCO } - replace{ @atom:196 @atom:196_bHC_aHC_dHC_iHC } - replace{ @atom:197 @atom:197_bCO_aCO_dCO_iCO } - replace{ @atom:198 @atom:198_bCO_aCO_dCO_iCO } - replace{ @atom:199 @atom:199_bCA_aCA_dCA_iCA } - replace{ @atom:200 @atom:200_bSH_aSH_dSH_iSH } - replace{ @atom:201 @atom:201_bSH_aSH_dSH_iSH } - replace{ @atom:202 @atom:202_bS~_aS~_dS~_iS~ } - replace{ @atom:203 @atom:203_bS~_aS~_dS~_iS~ } - replace{ @atom:204 @atom:204_bHS_aHS_dHS_iHS } - replace{ @atom:205 @atom:205_bHS_aHS_dHS_iHS } - replace{ @atom:206 @atom:206_bCT_aCT_dCT_iCT } - replace{ @atom:207 @atom:207_bCT_aCT_dCT_iCT } - replace{ @atom:208 @atom:208_bCT_aCT_dCT_iCT } - replace{ @atom:209 @atom:209_bCT_aCT_dCT_iCT } - replace{ @atom:210 @atom:210_bCT_aCT_dCT_iCT } - replace{ @atom:211 @atom:211_bCT_aCT_dCT_iCT } - replace{ @atom:212 @atom:212_bCT_aCT_dCT_iCT } - replace{ @atom:213 @atom:213_bCT_aCT_dCT_iCT } - replace{ @atom:214 @atom:214_bCT_aCT_dCT_iCT } - replace{ @atom:215 @atom:215_bCT_aCT_dCT_iCT } - replace{ @atom:216 @atom:216_bCT_aCT_dCT_iCT } - replace{ @atom:217 @atom:217_bCT_aCT_dCT_iCT } - replace{ @atom:218 @atom:218_bCT_aCT_dCT_iCT } - replace{ @atom:219 @atom:219_bCT_aCT_dCT_iCT } - replace{ @atom:220 @atom:220_bCT_aCT_dCT_iCT } - replace{ @atom:221 @atom:221_bCA_aCA_dCA_iCA } - replace{ @atom:222 @atom:222_bS~_aS~_dS~_iS~ } - replace{ @atom:223 @atom:223_bCT_aCT_dCT_iCT } - replace{ @atom:224 @atom:224_bCT_aCT_dCT_iCT } - replace{ @atom:225 @atom:225_bCT_aCT_dCT_iCT } - replace{ @atom:226 @atom:226_bCl_aCl_dCl_iCl } - replace{ @atom:227 @atom:227_bCM_aCM_dCM_iCM } - replace{ @atom:228 @atom:228_bCA_aCA_dCA_iCA } - replace{ @atom:229 @atom:229_bCT_aCT_dCT_iCT } - replace{ @atom:230 @atom:230_bCT_aCT_dCT_iCT } - replace{ @atom:231 @atom:231_bC~_aC~_dC~_iC~ } - replace{ @atom:232 @atom:232_bC~_aC~_dC~_iC~ } - replace{ @atom:233 @atom:233_bC~_aC~_dC~_iC~ } - replace{ @atom:234 @atom:234_bC~_aC~_dC~_iC~ } - replace{ @atom:235 @atom:235_bC~_aC~_dC~_iC~ } - replace{ @atom:236 @atom:236_bO~_aO~_dO~_iO~ } - replace{ @atom:237 @atom:237_bN~_aN~_dN~_iN~ } - replace{ @atom:238 @atom:238_bN~_aN~_dN~_iN~ } - replace{ @atom:239 @atom:239_bN~_aN~_dN~_iN~ } - replace{ @atom:240 @atom:240_bH~_aH~_dH~_iH~ } - replace{ @atom:241 @atom:241_bH~_aH~_dH~_iH~ } - replace{ @atom:242 @atom:242_bCT_aCT_dCT_iCT } - replace{ @atom:243 @atom:243_bCT_aCT_dCT_iCT } - replace{ @atom:244 @atom:244_bCT_aCT_dCT_iCT } - replace{ @atom:245 @atom:245_bCT_aCT_dCT_iCT } - replace{ @atom:246 @atom:246_bCT_aCT_dCT_iCT } - replace{ @atom:247 @atom:247_bC~_aC~_dC~_iC~ } - replace{ @atom:248 @atom:248_bO~_aO~_dO~_iO~ } - replace{ @atom:249 @atom:249_bN~_aN~_dN~_iN~ } - replace{ @atom:250 @atom:250_bH~_aH~_dH~_iH~ } - replace{ @atom:251 @atom:251_bN~_aN~_dN~_iN~ } - replace{ @atom:252 @atom:252_bC~_aC~_dC~_iC~ } - replace{ @atom:253 @atom:253_bO~_aO~_dO~_iO~ } - replace{ @atom:254 @atom:254_bH~_aH~_dH~_iH~ } - replace{ @atom:255 @atom:255_bHC_aHC_dHC_iHC } - replace{ @atom:256 @atom:256_bCT_aCT_dCT_iCT } - replace{ @atom:257 @atom:257_bCT_aCT_dCT_iCT } - replace{ @atom:258 @atom:258_bCT_aCT_dCT_iCT } - replace{ @atom:259 @atom:259_bCT_aCT_dCT_iCT } - replace{ @atom:260 @atom:260_bCA_aCA_dCA_iCA } - replace{ @atom:261 @atom:261_bCZ_aCZ_dCZ_iCZ } - replace{ @atom:262 @atom:262_bNZ_aNZ_dNZ_iNZ } - replace{ @atom:263 @atom:263_bCA_aCA_dCA_iCA } - replace{ @atom:264 @atom:264_bCl_aCl_dCl_iCl } - replace{ @atom:265 @atom:265_bN~_aN~_dN~_iN~ } - replace{ @atom:266 @atom:266_bCA_aCA_dCA_iCA } - replace{ @atom:267 @atom:267_bC~_aC~_dC~_iC~ } - replace{ @atom:268 @atom:268_bOH_aOH_dOH_iOH } - replace{ @atom:269 @atom:269_bO~_aO~_dO~_iO~ } - replace{ @atom:270 @atom:270_bHO_aHO_dHO_iHO } - replace{ @atom:271 @atom:271_bC~_aC~_dC~_iC~ } - replace{ @atom:272 @atom:272_bO2_aO2_dO2_iO2 } - replace{ @atom:273 @atom:273_bCT_aCT_dCT_iCT } - replace{ @atom:274 @atom:274_bCT_aCT_dCT_iCT } - replace{ @atom:275 @atom:275_bCT_aCT_dCT_iCT } - replace{ @atom:276 @atom:276_bCT_aCT_dCT_iCT } - replace{ @atom:277 @atom:277_bC~_aC~_dC~_iC~ } - replace{ @atom:278 @atom:278_bO~_aO~_dO~_iO~ } - replace{ @atom:279 @atom:279_bHC_aHC_dHC_iHC } - replace{ @atom:280 @atom:280_bC~_aC~_dC~_iC~ } - replace{ @atom:281 @atom:281_bO~_aO~_dO~_iO~ } - replace{ @atom:282 @atom:282_bHC_aHC_dHC_iHC } - replace{ @atom:283 @atom:283_bCT_aCT_dCT_iCT } - replace{ @atom:284 @atom:284_bCT_aCT_dCT_iCT } - replace{ @atom:285 @atom:285_bCT_aCT_dCT_iCT } - replace{ @atom:286 @atom:286_bN3_aN3_dN3_iN3 } - replace{ @atom:287 @atom:287_bN3_aN3_dN3_iN3 } - replace{ @atom:288 @atom:288_bN3_aN3_dN3_iN3 } - replace{ @atom:289 @atom:289_bH3_aH3_dH3_iH3 } - replace{ @atom:290 @atom:290_bH3_aH3_dH3_iH3 } - replace{ @atom:291 @atom:291_bCT_aCT_dCT_iCT } - replace{ @atom:292 @atom:292_bCT_aCT_dCT_iCT } - replace{ @atom:293 @atom:293_bCT_aCT_dCT_iCT } - replace{ @atom:294 @atom:294_bCT_aCT_dCT_iCT } - replace{ @atom:295 @atom:295_bCT_aCT_dCT_iCT } - replace{ @atom:296 @atom:296_bCT_aCT_dCT_iCT } - replace{ @atom:297 @atom:297_bCT_aCT_dCT_iCT } - replace{ @atom:298 @atom:298_bCT_aCT_dCT_iCT } - replace{ @atom:299 @atom:299_bCT_aCT_dCT_iCT } - replace{ @atom:300 @atom:300_bN2_aN2_dN2_iN2 } - replace{ @atom:301 @atom:301_bH3_aH3_dH3_iH3 } - replace{ @atom:302 @atom:302_bCA_aCA_dCA_iCA } - replace{ @atom:303 @atom:303_bN2_aN2_dN2_iN2 } - replace{ @atom:304 @atom:304_bH3_aH3_dH3_iH3 } - replace{ @atom:305 @atom:305_bCT_aCT_dCT_iCT } - replace{ @atom:306 @atom:306_bCT_aCT_dCT_iCT } - replace{ @atom:307 @atom:307_bCT_aCT_dCT_iCT } - replace{ @atom:308 @atom:308_bCT_aCT_dCT_iCT } - replace{ @atom:309 @atom:309_bN3_aN3_dN3_iN3 } - replace{ @atom:310 @atom:310_bH3_aH3_dH3_iH3 } - replace{ @atom:311 @atom:311_bNC_aNC_dNC_iNC } - replace{ @atom:312 @atom:312_bCA_aCA_dCA_iCA } - replace{ @atom:313 @atom:313_bN2_aN2_dN2_iN2 } - replace{ @atom:314 @atom:314_bH~_aH~_dH~_iH~ } - replace{ @atom:315 @atom:315_bCA_aCA_dCA_iCA } - replace{ @atom:316 @atom:316_bHA_aHA_dHA_iHA } - replace{ @atom:317 @atom:317_bCA_aCA_dCA_iCA } - replace{ @atom:318 @atom:318_bHA_aHA_dHA_iHA } - replace{ @atom:319 @atom:319_bNA_aNA_dNA_iNA } - replace{ @atom:320 @atom:320_bC~_aC~_dC~_iC~ } - replace{ @atom:321 @atom:321_bNA_aNA_dNA_iNA } - replace{ @atom:322 @atom:322_bC~_aC~_dC~_iC~ } - replace{ @atom:323 @atom:323_bCM_aCM_dCM_iCM } - replace{ @atom:324 @atom:324_bCM_aCM_dCM_iCM } - replace{ @atom:325 @atom:325_bH~_aH~_dH~_iH~ } - replace{ @atom:326 @atom:326_bO~_aO~_dO~_iO~ } - replace{ @atom:327 @atom:327_bH~_aH~_dH~_iH~ } - replace{ @atom:328 @atom:328_bO~_aO~_dO~_iO~ } - replace{ @atom:329 @atom:329_bHC_aHC_dHC_iHC } - replace{ @atom:330 @atom:330_bHC_aHC_dHC_iHC } - replace{ @atom:331 @atom:331_bCT_aCT_dCT_iCT } - replace{ @atom:332 @atom:332_bHC_aHC_dHC_iHC } - replace{ @atom:333 @atom:333_bNA_aNA_dNA_iNA } - replace{ @atom:334 @atom:334_bC~_aC~_dC~_iC~ } - replace{ @atom:335 @atom:335_bNC_aNC_dNC_iNC } - replace{ @atom:336 @atom:336_bCA_aCA_dCA_iCA } - replace{ @atom:337 @atom:337_bCM_aCM_dCM_iCM } - replace{ @atom:338 @atom:338_bCM_aCM_dCM_iCM } - replace{ @atom:339 @atom:339_bH~_aH~_dH~_iH~ } - replace{ @atom:340 @atom:340_bO~_aO~_dO~_iO~ } - replace{ @atom:341 @atom:341_bN2_aN2_dN2_iN2 } - replace{ @atom:342 @atom:342_bH~_aH~_dH~_iH~ } - replace{ @atom:343 @atom:343_bH~_aH~_dH~_iH~ } - replace{ @atom:344 @atom:344_bHC_aHC_dHC_iHC } - replace{ @atom:345 @atom:345_bHA_aHA_dHA_iHA } - replace{ @atom:346 @atom:346_bNC_aNC_dNC_iNC } - replace{ @atom:347 @atom:347_bCQ_aCQ_dCQ_iCQ } - replace{ @atom:348 @atom:348_bNC_aNC_dNC_iNC } - replace{ @atom:349 @atom:349_bCB_aCB_dCB_iCB } - replace{ @atom:350 @atom:350_bCB_aCB_dCB_iCB } - replace{ @atom:351 @atom:351_bCA_aCA_dCA_iCA } - replace{ @atom:352 @atom:352_bNB_aNB_dNB_iNB } - replace{ @atom:353 @atom:353_bCR_aCR_dCR_iCR } - replace{ @atom:354 @atom:354_bNA_aNA_dNA_iNA } - replace{ @atom:355 @atom:355_bHA_aHA_dHA_iHA } - replace{ @atom:356 @atom:356_bN2_aN2_dN2_iN2 } - replace{ @atom:357 @atom:357_bH~_aH~_dH~_iH~ } - replace{ @atom:358 @atom:358_bH~_aH~_dH~_iH~ } - replace{ @atom:359 @atom:359_bHA_aHA_dHA_iHA } - replace{ @atom:360 @atom:360_bH~_aH~_dH~_iH~ } - replace{ @atom:361 @atom:361_bNA_aNA_dNA_iNA } - replace{ @atom:362 @atom:362_bCA_aCA_dCA_iCA } - replace{ @atom:363 @atom:363_bNC_aNC_dNC_iNC } - replace{ @atom:364 @atom:364_bCB_aCB_dCB_iCB } - replace{ @atom:365 @atom:365_bCB_aCB_dCB_iCB } - replace{ @atom:366 @atom:366_bC~_aC~_dC~_iC~ } - replace{ @atom:367 @atom:367_bH~_aH~_dH~_iH~ } - replace{ @atom:368 @atom:368_bN2_aN2_dN2_iN2 } - replace{ @atom:369 @atom:369_bH~_aH~_dH~_iH~ } - replace{ @atom:370 @atom:370_bO~_aO~_dO~_iO~ } - replace{ @atom:371 @atom:371_bCT_aCT_dCT_iCT } - replace{ @atom:372 @atom:372_bHC_aHC_dHC_iHC } - replace{ @atom:373 @atom:373_bCT_aCT_dCT_iCT } - replace{ @atom:374 @atom:374_bHC_aHC_dHC_iHC } - replace{ @atom:375 @atom:375_bCT_aCT_dCT_iCT } - replace{ @atom:376 @atom:376_bHC_aHC_dHC_iHC } - replace{ @atom:377 @atom:377_bNA_aNA_dNA_iNA } - replace{ @atom:378 @atom:378_bC~_aC~_dC~_iC~ } - replace{ @atom:379 @atom:379_bNA_aNA_dNA_iNA } - replace{ @atom:380 @atom:380_bCA_aCA_dCA_iCA } - replace{ @atom:381 @atom:381_bCM_aCM_dCM_iCM } - replace{ @atom:382 @atom:382_bCM_aCM_dCM_iCM } - replace{ @atom:383 @atom:383_bH~_aH~_dH~_iH~ } - replace{ @atom:384 @atom:384_bO~_aO~_dO~_iO~ } - replace{ @atom:385 @atom:385_bH~_aH~_dH~_iH~ } - replace{ @atom:386 @atom:386_bN2_aN2_dN2_iN2 } - replace{ @atom:387 @atom:387_bH~_aH~_dH~_iH~ } - replace{ @atom:388 @atom:388_bH~_aH~_dH~_iH~ } - replace{ @atom:389 @atom:389_bHA_aHA_dHA_iHA } - replace{ @atom:390 @atom:390_bHA_aHA_dHA_iHA } - replace{ @atom:391 @atom:391_bCT_aCT_dCT_iCT } - replace{ @atom:392 @atom:392_bHC_aHC_dHC_iHC } - replace{ @atom:393 @atom:393_bP~_aP~_dP~_iP~ } - replace{ @atom:394 @atom:394_bO2_aO2_dO2_iO2 } - replace{ @atom:395 @atom:395_bOS_aOS_dOS_iOS } - replace{ @atom:396 @atom:396_bCT_aCT_dCT_iCT } - replace{ @atom:397 @atom:397_bCM_aCM_dCM_iCM } - replace{ @atom:398 @atom:398_bCl_aCl_dCl_iCl } - replace{ @atom:399 @atom:399_bCM_aCM_dCM_iCM } - replace{ @atom:400 @atom:400_bF~_aF~_dF~_iF~ } - replace{ @atom:401 @atom:401_bCl_aCl_dCl_iCl } - replace{ @atom:402 @atom:402_bBr_aBr_dBr_iBr } - replace{ @atom:403 @atom:403_bI~_aI~_dI~_iI~ } - replace{ @atom:405 @atom:405_bN3_aN3_dN3_iN3 } - replace{ @atom:406 @atom:406_bLi_aLi_dLi_iLi } - replace{ @atom:407 @atom:407_bNa_aNa_dNa_iNa } - replace{ @atom:408 @atom:408_bK~_aK~_dK~_iK~ } - replace{ @atom:409 @atom:409_bRb_aRb_dRb_iRb } - replace{ @atom:410 @atom:410_bCs_aCs_dCs_iCs } - replace{ @atom:411 @atom:411_bMg_aMg_dMg_iMg } - replace{ @atom:412 @atom:412_bCa_aCa_dCa_iCa } - replace{ @atom:413 @atom:413_bSr_aSr_dSr_iSr } - replace{ @atom:414 @atom:414_bBa_aBa_dBa_iBa } - replace{ @atom:415 @atom:415_bC3_aC3_dC3_iC3 } - replace{ @atom:416 @atom:416_bHC_aHC_dHC_iHC } - replace{ @atom:417 @atom:417_bSH_aSH_dSH_iSH } - replace{ @atom:418 @atom:418_bC3_aC3_dC3_iC3 } - replace{ @atom:419 @atom:419_bHC_aHC_dHC_iHC } - replace{ @atom:420 @atom:420_bOH_aOH_dOH_iOH } - replace{ @atom:421 @atom:421_bCT_aCT_dCT_iCT } - replace{ @atom:422 @atom:422_bHC_aHC_dHC_iHC } - replace{ @atom:423 @atom:423_bCZ_aCZ_dCZ_iCZ } - replace{ @atom:424 @atom:424_bNZ_aNZ_dNZ_iNZ } - replace{ @atom:425 @atom:425_bC3_aC3_dC3_iC3 } - replace{ @atom:426 @atom:426_bHC_aHC_dHC_iHC } - replace{ @atom:427 @atom:427_bNC_aNC_dNC_iNC } - replace{ @atom:428 @atom:428_bH~_aH~_dH~_iH~ } - replace{ @atom:429 @atom:429_bC3_aC3_dC3_iC3 } - replace{ @atom:430 @atom:430_bHC_aHC_dHC_iHC } - replace{ @atom:431 @atom:431_bCT_aCT_dCT_iCT } - replace{ @atom:432 @atom:432_bHC_aHC_dHC_iHC } - replace{ @atom:433 @atom:433_bLP_aLP_dLP_iLP } - replace{ @atom:434 @atom:434_bOH_aOH_dOH_iOH } - replace{ @atom:435 @atom:435_bHO_aHO_dHO_iHO } - replace{ @atom:436 @atom:436_bU~_aU~_dU~_iU~ } - replace{ @atom:437 @atom:437_bOU_aOU_dOU_iOU } - replace{ @atom:438 @atom:438_bCT_aCT_dCT_iCT } - replace{ @atom:439 @atom:439_bOS_aOS_dOS_iOS } - replace{ @atom:440 @atom:440_bP~_aP~_dP~_iP~ } - replace{ @atom:441 @atom:441_bO2_aO2_dO2_iO2 } - replace{ @atom:442 @atom:442_bOS_aOS_dOS_iOS } - replace{ @atom:443 @atom:443_bCT_aCT_dCT_iCT } - replace{ @atom:444 @atom:444_bHC_aHC_dHC_iHC } - replace{ @atom:445 @atom:445_bP~_aP~_dP~_iP~ } - replace{ @atom:446 @atom:446_bO2_aO2_dO2_iO2 } - replace{ @atom:447 @atom:447_bOS_aOS_dOS_iOS } - replace{ @atom:448 @atom:448_bCT_aCT_dCT_iCT } - replace{ @atom:449 @atom:449_bHC_aHC_dHC_iHC } - replace{ @atom:450 @atom:450_bP~_aP~_dP~_iP~ } - replace{ @atom:451 @atom:451_bO2_aO2_dO2_iO2 } - replace{ @atom:452 @atom:452_bOS_aOS_dOS_iOS } - replace{ @atom:453 @atom:453_bCT_aCT_dCT_iCT } - replace{ @atom:454 @atom:454_bHC_aHC_dHC_iHC } - replace{ @atom:455 @atom:455_bCT_aCT_dCT_iCT } - replace{ @atom:456 @atom:456_bHC_aHC_dHC_iHC } - replace{ @atom:457 @atom:457_bCA_aCA_dCA_iCA } - replace{ @atom:458 @atom:458_bCT_aCT_dCT_iCT } - replace{ @atom:459 @atom:459_bHC_aHC_dHC_iHC } - replace{ @atom:460 @atom:460_bCA_aCA_dCA_iCA } - replace{ @atom:461 @atom:461_bCT_aCT_dCT_iCT } - replace{ @atom:462 @atom:462_bHC_aHC_dHC_iHC } - replace{ @atom:463 @atom:463_bCA_aCA_dCA_iCA } - replace{ @atom:464 @atom:464_bCT_aCT_dCT_iCT } - replace{ @atom:465 @atom:465_bC~_aC~_dC~_iC~ } - replace{ @atom:466 @atom:466_bO~_aO~_dO~_iO~ } - replace{ @atom:467 @atom:467_bOS_aOS_dOS_iOS } - replace{ @atom:468 @atom:468_bCT_aCT_dCT_iCT } - replace{ @atom:469 @atom:469_bHC_aHC_dHC_iHC } - replace{ @atom:470 @atom:470_bC~_aC~_dC~_iC~ } - replace{ @atom:471 @atom:471_bC~_aC~_dC~_iC~ } - replace{ @atom:472 @atom:472_bCA_aCA_dCA_iCA } - replace{ @atom:473 @atom:473_bOS_aOS_dOS_iOS } - replace{ @atom:474 @atom:474_bSY_aSY_dSY_iSY } - replace{ @atom:475 @atom:475_bOY_aOY_dOY_iOY } - replace{ @atom:476 @atom:476_bCT_aCT_dCT_iCT } - replace{ @atom:477 @atom:477_bHC_aHC_dHC_iHC } - replace{ @atom:478 @atom:478_bN~_aN~_dN~_iN~ } - replace{ @atom:479 @atom:479_bH~_aH~_dH~_iH~ } - replace{ @atom:480 @atom:480_bN~_aN~_dN~_iN~ } - replace{ @atom:481 @atom:481_bH~_aH~_dH~_iH~ } - replace{ @atom:482 @atom:482_bCT_aCT_dCT_iCT } - replace{ @atom:483 @atom:483_bHC_aHC_dHC_iHC } - replace{ @atom:484 @atom:484_bCT_aCT_dCT_iCT } - replace{ @atom:485 @atom:485_bHC_aHC_dHC_iHC } - replace{ @atom:486 @atom:486_bCT_aCT_dCT_iCT } - replace{ @atom:487 @atom:487_bHC_aHC_dHC_iHC } - replace{ @atom:488 @atom:488_bCA_aCA_dCA_iCA } - replace{ @atom:489 @atom:489_bCA_aCA_dCA_iCA } - replace{ @atom:490 @atom:490_bCT_aCT_dCT_iCT } - replace{ @atom:491 @atom:491_bCT_aCT_dCT_iCT } - replace{ @atom:492 @atom:492_bCT_aCT_dCT_iCT } - replace{ @atom:493 @atom:493_bSY_aSY_dSY_iSY } - replace{ @atom:494 @atom:494_bOY_aOY_dOY_iOY } - replace{ @atom:495 @atom:495_bSZ_aSZ_dSZ_iSZ } - replace{ @atom:496 @atom:496_bSZ_aSZ_dSZ_iSZ } - replace{ @atom:497 @atom:497_bOY_aOY_dOY_iOY } - replace{ @atom:498 @atom:498_bCT_aCT_dCT_iCT } - replace{ @atom:499 @atom:499_bCT_aCT_dCT_iCT } - replace{ @atom:500 @atom:500_bCS_aCS_dCS_iCS } - replace{ @atom:501 @atom:501_bCB_aCB_dCB_iCB } - replace{ @atom:502 @atom:502_bCN_aCN_dCN_iCN } - replace{ @atom:503 @atom:503_bNA_aNA_dNA_iNA } - replace{ @atom:504 @atom:504_bH~_aH~_dH~_iH~ } - replace{ @atom:505 @atom:505_bCT_aCT_dCT_iCT } - replace{ @atom:506 @atom:506_bCR_aCR_dCR_iCR } - replace{ @atom:507 @atom:507_bCV_aCV_dCV_iCV } - replace{ @atom:508 @atom:508_bCW_aCW_dCW_iCW } - replace{ @atom:509 @atom:509_bCR_aCR_dCR_iCR } - replace{ @atom:510 @atom:510_bCX_aCX_dCX_iCX } - replace{ @atom:511 @atom:511_bNB_aNB_dNB_iNB } - replace{ @atom:512 @atom:512_bNA_aNA_dNA_iNA } - replace{ @atom:513 @atom:513_bH~_aH~_dH~_iH~ } - replace{ @atom:514 @atom:514_bCW_aCW_dCW_iCW } - replace{ @atom:515 @atom:515_bCT_aCT_dCT_iCT } - replace{ @atom:516 @atom:516_bCT_aCT_dCT_iCT } - replace{ @atom:517 @atom:517_bCM_aCM_dCM_iCM } - replace{ @atom:518 @atom:518_bCM_aCM_dCM_iCM } - replace{ @atom:519 @atom:519_bC!_aC!_dC!_iC! } - replace{ @atom:520 @atom:520_bNC_aNC_dNC_iNC } - replace{ @atom:521 @atom:521_bCA_aCA_dCA_iCA } - replace{ @atom:522 @atom:522_bCA_aCA_dCA_iCA } - replace{ @atom:523 @atom:523_bCA_aCA_dCA_iCA } - replace{ @atom:524 @atom:524_bHA_aHA_dHA_iHA } - replace{ @atom:525 @atom:525_bHA_aHA_dHA_iHA } - replace{ @atom:526 @atom:526_bHA_aHA_dHA_iHA } - replace{ @atom:527 @atom:527_bNC_aNC_dNC_iNC } - replace{ @atom:528 @atom:528_bCA_aCA_dCA_iCA } - replace{ @atom:529 @atom:529_bHA_aHA_dHA_iHA } - replace{ @atom:530 @atom:530_bNC_aNC_dNC_iNC } - replace{ @atom:531 @atom:531_bCQ_aCQ_dCQ_iCQ } - replace{ @atom:532 @atom:532_bCA_aCA_dCA_iCA } - replace{ @atom:533 @atom:533_bCA_aCA_dCA_iCA } - replace{ @atom:534 @atom:534_bHA_aHA_dHA_iHA } - replace{ @atom:535 @atom:535_bHA_aHA_dHA_iHA } - replace{ @atom:536 @atom:536_bHA_aHA_dHA_iHA } - replace{ @atom:537 @atom:537_bNC_aNC_dNC_iNC } - replace{ @atom:538 @atom:538_bCA_aCA_dCA_iCA } - replace{ @atom:539 @atom:539_bCA_aCA_dCA_iCA } - replace{ @atom:540 @atom:540_bHA_aHA_dHA_iHA } - replace{ @atom:541 @atom:541_bHA_aHA_dHA_iHA } - replace{ @atom:542 @atom:542_bNA_aNA_dNA_iNA } - replace{ @atom:543 @atom:543_bCW_aCW_dCW_iCW } - replace{ @atom:544 @atom:544_bCS_aCS_dCS_iCS } - replace{ @atom:545 @atom:545_bH~_aH~_dH~_iH~ } - replace{ @atom:546 @atom:546_bHA_aHA_dHA_iHA } - replace{ @atom:547 @atom:547_bHA_aHA_dHA_iHA } - replace{ @atom:548 @atom:548_bNA_aNA_dNA_iNA } - replace{ @atom:549 @atom:549_bNB_aNB_dNB_iNB } - replace{ @atom:550 @atom:550_bCU_aCU_dCU_iCU } - replace{ @atom:551 @atom:551_bCS_aCS_dCS_iCS } - replace{ @atom:552 @atom:552_bCW_aCW_dCW_iCW } - replace{ @atom:553 @atom:553_bH~_aH~_dH~_iH~ } - replace{ @atom:554 @atom:554_bHA_aHA_dHA_iHA } - replace{ @atom:555 @atom:555_bHA_aHA_dHA_iHA } - replace{ @atom:556 @atom:556_bHA_aHA_dHA_iHA } - replace{ @atom:557 @atom:557_bNA_aNA_dNA_iNA } - replace{ @atom:558 @atom:558_bCR_aCR_dCR_iCR } - replace{ @atom:559 @atom:559_bNB_aNB_dNB_iNB } - replace{ @atom:560 @atom:560_bCV_aCV_dCV_iCV } - replace{ @atom:561 @atom:561_bCW_aCW_dCW_iCW } - replace{ @atom:562 @atom:562_bH~_aH~_dH~_iH~ } - replace{ @atom:563 @atom:563_bHA_aHA_dHA_iHA } - replace{ @atom:564 @atom:564_bHA_aHA_dHA_iHA } - replace{ @atom:565 @atom:565_bHA_aHA_dHA_iHA } - replace{ @atom:566 @atom:566_bOA_aOA_dOA_iOA } - replace{ @atom:567 @atom:567_bCW_aCW_dCW_iCW } - replace{ @atom:568 @atom:568_bCS_aCS_dCS_iCS } - replace{ @atom:569 @atom:569_bHA_aHA_dHA_iHA } - replace{ @atom:570 @atom:570_bHA_aHA_dHA_iHA } - replace{ @atom:571 @atom:571_bOS_aOS_dOS_iOS } - replace{ @atom:572 @atom:572_bCR_aCR_dCR_iCR } - replace{ @atom:573 @atom:573_bNB_aNB_dNB_iNB } - replace{ @atom:574 @atom:574_bCV_aCV_dCV_iCV } - replace{ @atom:575 @atom:575_bCW_aCW_dCW_iCW } - replace{ @atom:576 @atom:576_bHA_aHA_dHA_iHA } - replace{ @atom:577 @atom:577_bHA_aHA_dHA_iHA } - replace{ @atom:578 @atom:578_bHA_aHA_dHA_iHA } - replace{ @atom:579 @atom:579_bOS_aOS_dOS_iOS } - replace{ @atom:580 @atom:580_bNB_aNB_dNB_iNB } - replace{ @atom:581 @atom:581_bCU_aCU_dCU_iCU } - replace{ @atom:582 @atom:582_bCS_aCS_dCS_iCS } - replace{ @atom:583 @atom:583_bCW_aCW_dCW_iCW } - replace{ @atom:584 @atom:584_bHA_aHA_dHA_iHA } - replace{ @atom:585 @atom:585_bHA_aHA_dHA_iHA } - replace{ @atom:586 @atom:586_bHA_aHA_dHA_iHA } - replace{ @atom:587 @atom:587_bNA_aNA_dNA_iNA } - replace{ @atom:588 @atom:588_bCW_aCW_dCW_iCW } - replace{ @atom:589 @atom:589_bCS_aCS_dCS_iCS } - replace{ @atom:590 @atom:590_bCA_aCA_dCA_iCA } - replace{ @atom:591 @atom:591_bCA_aCA_dCA_iCA } - replace{ @atom:592 @atom:592_bCA_aCA_dCA_iCA } - replace{ @atom:593 @atom:593_bCA_aCA_dCA_iCA } - replace{ @atom:594 @atom:594_bCW_aCW_dCW_iCW } - replace{ @atom:595 @atom:595_bCS_aCS_dCS_iCS } - replace{ @atom:596 @atom:596_bH~_aH~_dH~_iH~ } - replace{ @atom:597 @atom:597_bHA_aHA_dHA_iHA } - replace{ @atom:598 @atom:598_bHA_aHA_dHA_iHA } - replace{ @atom:599 @atom:599_bHA_aHA_dHA_iHA } - replace{ @atom:600 @atom:600_bHA_aHA_dHA_iHA } - replace{ @atom:601 @atom:601_bHA_aHA_dHA_iHA } - replace{ @atom:602 @atom:602_bHA_aHA_dHA_iHA } - replace{ @atom:603 @atom:603_bNC_aNC_dNC_iNC } - replace{ @atom:604 @atom:604_bCA_aCA_dCA_iCA } - replace{ @atom:605 @atom:605_bCA_aCA_dCA_iCA } - replace{ @atom:606 @atom:606_bCA_aCA_dCA_iCA } - replace{ @atom:607 @atom:607_bCA_aCA_dCA_iCA } - replace{ @atom:608 @atom:608_bCA_aCA_dCA_iCA } - replace{ @atom:609 @atom:609_bCA_aCA_dCA_iCA } - replace{ @atom:610 @atom:610_bCA_aCA_dCA_iCA } - replace{ @atom:611 @atom:611_bCA_aCA_dCA_iCA } - replace{ @atom:612 @atom:612_bCA_aCA_dCA_iCA } - replace{ @atom:613 @atom:613_bHA_aHA_dHA_iHA } - replace{ @atom:614 @atom:614_bHA_aHA_dHA_iHA } - replace{ @atom:615 @atom:615_bHA_aHA_dHA_iHA } - replace{ @atom:616 @atom:616_bHA_aHA_dHA_iHA } - replace{ @atom:617 @atom:617_bHA_aHA_dHA_iHA } - replace{ @atom:618 @atom:618_bHA_aHA_dHA_iHA } - replace{ @atom:619 @atom:619_bHA_aHA_dHA_iHA } - replace{ @atom:620 @atom:620_bNC_aNC_dNC_iNC } - replace{ @atom:621 @atom:621_bCQ_aCQ_dCQ_iCQ } - replace{ @atom:622 @atom:622_bNC_aNC_dNC_iNC } - replace{ @atom:623 @atom:623_bCB_aCB_dCB_iCB } - replace{ @atom:624 @atom:624_bCB_aCB_dCB_iCB } - replace{ @atom:625 @atom:625_bCA_aCA_dCA_iCA } - replace{ @atom:626 @atom:626_bNB_aNB_dNB_iNB } - replace{ @atom:627 @atom:627_bCR_aCR_dCR_iCR } - replace{ @atom:628 @atom:628_bNA_aNA_dNA_iNA } - replace{ @atom:629 @atom:629_bHA_aHA_dHA_iHA } - replace{ @atom:630 @atom:630_bHA_aHA_dHA_iHA } - replace{ @atom:631 @atom:631_bHA_aHA_dHA_iHA } - replace{ @atom:632 @atom:632_bH~_aH~_dH~_iH~ } - replace{ @atom:633 @atom:633_bSA_aSA_dSA_iSA } - replace{ @atom:634 @atom:634_bCR_aCR_dCR_iCR } - replace{ @atom:635 @atom:635_bNB_aNB_dNB_iNB } - replace{ @atom:636 @atom:636_bCV_aCV_dCV_iCV } - replace{ @atom:637 @atom:637_bCW_aCW_dCW_iCW } - replace{ @atom:638 @atom:638_bHA_aHA_dHA_iHA } - replace{ @atom:639 @atom:639_bHA_aHA_dHA_iHA } - replace{ @atom:640 @atom:640_bHA_aHA_dHA_iHA } - replace{ @atom:641 @atom:641_bNC_aNC_dNC_iNC } - replace{ @atom:642 @atom:642_bCQ_aCQ_dCQ_iCQ } - replace{ @atom:643 @atom:643_bHA_aHA_dHA_iHA } - replace{ @atom:644 @atom:644_bCA_aCA_dCA_iCA } - replace{ @atom:645 @atom:645_bCT_aCT_dCT_iCT } - replace{ @atom:646 @atom:646_bNC_aNC_dNC_iNC } - replace{ @atom:647 @atom:647_bCA_aCA_dCA_iCA } - replace{ @atom:648 @atom:648_bCA_aCA_dCA_iCA } - replace{ @atom:649 @atom:649_bCA_aCA_dCA_iCA } - replace{ @atom:650 @atom:650_bCA_aCA_dCA_iCA } - replace{ @atom:651 @atom:651_bCA_aCA_dCA_iCA } - replace{ @atom:652 @atom:652_bCA_aCA_dCA_iCA } - replace{ @atom:653 @atom:653_bHA_aHA_dHA_iHA } - replace{ @atom:654 @atom:654_bHA_aHA_dHA_iHA } - replace{ @atom:655 @atom:655_bHA_aHA_dHA_iHA } - replace{ @atom:656 @atom:656_bHA_aHA_dHA_iHA } - replace{ @atom:657 @atom:657_bNA_aNA_dNA_iNA } - replace{ @atom:658 @atom:658_bCR_aCR_dCR_iCR } - replace{ @atom:659 @atom:659_bNB_aNB_dNB_iNB } - replace{ @atom:660 @atom:660_bCV_aCV_dCV_iCV } - replace{ @atom:661 @atom:661_bCW_aCW_dCW_iCW } - replace{ @atom:662 @atom:662_bCT_aCT_dCT_iCT } - replace{ @atom:663 @atom:663_bHA_aHA_dHA_iHA } - replace{ @atom:664 @atom:664_bHA_aHA_dHA_iHA } - replace{ @atom:665 @atom:665_bHA_aHA_dHA_iHA } - replace{ @atom:666 @atom:666_bHC_aHC_dHC_iHC } - replace{ @atom:667 @atom:667_bCT_aCT_dCT_iCT } - replace{ @atom:668 @atom:668_bCT_aCT_dCT_iCT } - replace{ @atom:669 @atom:669_bCT_aCT_dCT_iCT } - replace{ @atom:670 @atom:670_bCT_aCT_dCT_iCT } - replace{ @atom:671 @atom:671_bCT_aCT_dCT_iCT } - replace{ @atom:672 @atom:672_bCT_aCT_dCT_iCT } - replace{ @atom:673 @atom:673_bCT_aCT_dCT_iCT } - replace{ @atom:674 @atom:674_bCT_aCT_dCT_iCT } - replace{ @atom:675 @atom:675_bCT_aCT_dCT_iCT } - replace{ @atom:676 @atom:676_bCT_aCT_dCT_iCT } - replace{ @atom:677 @atom:677_bCT_aCT_dCT_iCT } - replace{ @atom:678 @atom:678_bCT_aCT_dCT_iCT } - replace{ @atom:679 @atom:679_bCT_aCT_dCT_iCT } - replace{ @atom:680 @atom:680_bCT_aCT_dCT_iCT } - replace{ @atom:681 @atom:681_bCT_aCT_dCT_iCT } - replace{ @atom:682 @atom:682_bSH_aSH_dSH_iSH } - replace{ @atom:683 @atom:683_bHS_aHS_dHS_iHS } - replace{ @atom:684 @atom:684_bCA_aCA_dCA_iCA } - replace{ @atom:685 @atom:685_bC^_aC^_dC^_iC^ } - replace{ @atom:686 @atom:686_bN^_aN^_dN^_iN^ } - replace{ @atom:687 @atom:687_bCY_aCY_dCY_iCY } - replace{ @atom:688 @atom:688_bCY_aCY_dCY_iCY } - replace{ @atom:689 @atom:689_bCT_aCT_dCT_iCT } - replace{ @atom:690 @atom:690_bC!_aC!_dC!_iC! } - replace{ @atom:691 @atom:691_bC!_aC!_dC!_iC! } - replace{ @atom:692 @atom:692_bC!_aC!_dC!_iC! } - replace{ @atom:693 @atom:693_bC!_aC!_dC!_iC! } - replace{ @atom:694 @atom:694_bC!_aC!_dC!_iC! } - replace{ @atom:695 @atom:695_bC!_aC!_dC!_iC! } - replace{ @atom:696 @atom:696_bS~_aS~_dS~_iS~ } - replace{ @atom:697 @atom:697_bAc_aAc_dAc_iAc } - replace{ @atom:698 @atom:698_bTh_aTh_dTh_iTh } - replace{ @atom:699 @atom:699_bAm_aAm_dAm_iAm } - replace{ @atom:700 @atom:700_bC+_aC+_dC+_iC+ } - replace{ @atom:701 @atom:701_bCT_aCT_dCT_iCT } - replace{ @atom:702 @atom:702_bHC_aHC_dHC_iHC } - replace{ @atom:703 @atom:703_bLa_aLa_dLa_iLa } - replace{ @atom:704 @atom:704_bNd_aNd_dNd_iNd } - replace{ @atom:705 @atom:705_bEu_aEu_dEu_iEu } - replace{ @atom:706 @atom:706_bGd_aGd_dGd_iGd } - replace{ @atom:707 @atom:707_bYb_aYb_dYb_iYb } - replace{ @atom:708 @atom:708_bCM_aCM_dCM_iCM } - replace{ @atom:709 @atom:709_bCl_aCl_dCl_iCl } - replace{ @atom:710 @atom:710_bHC_aHC_dHC_iHC } - replace{ @atom:711 @atom:711_bCY_aCY_dCY_iCY } - replace{ @atom:712 @atom:712_bCY_aCY_dCY_iCY } - replace{ @atom:713 @atom:713_bCY_aCY_dCY_iCY } - replace{ @atom:714 @atom:714_bCY_aCY_dCY_iCY } - replace{ @atom:715 @atom:715_bCY_aCY_dCY_iCY } - replace{ @atom:716 @atom:716_bCY_aCY_dCY_iCY } - replace{ @atom:718 @atom:718_bCA_aCA_dCA_iCA } - replace{ @atom:719 @atom:719_bF~_aF~_dF~_iF~ } - replace{ @atom:720 @atom:720_bCA_aCA_dCA_iCA } - replace{ @atom:721 @atom:721_bF~_aF~_dF~_iF~ } - replace{ @atom:722 @atom:722_bBr_aBr_dBr_iBr } - replace{ @atom:723 @atom:723_bC2_aC2_dC2_iC2 } - replace{ @atom:724 @atom:724_bCA_aCA_dCA_iCA } - replace{ @atom:725 @atom:725_bCT_aCT_dCT_iCT } - replace{ @atom:726 @atom:726_bF~_aF~_dF~_iF~ } - replace{ @atom:727 @atom:727_bCA_aCA_dCA_iCA } - replace{ @atom:728 @atom:728_bF~_aF~_dF~_iF~ } - replace{ @atom:729 @atom:729_bCA_aCA_dCA_iCA } - replace{ @atom:730 @atom:730_bBr_aBr_dBr_iBr } - replace{ @atom:731 @atom:731_bCA_aCA_dCA_iCA } - replace{ @atom:732 @atom:732_bI~_aI~_dI~_iI~ } - replace{ @atom:733 @atom:733_bCY_aCY_dCY_iCY } - replace{ @atom:734 @atom:734_bSH_aSH_dSH_iSH } - replace{ @atom:735 @atom:735_bCA_aCA_dCA_iCA } - replace{ @atom:736 @atom:736_bCA_aCA_dCA_iCA } - replace{ @atom:737 @atom:737_bCA_aCA_dCA_iCA } - replace{ @atom:738 @atom:738_bCA_aCA_dCA_iCA } - replace{ @atom:739 @atom:739_bCA_aCA_dCA_iCA } - replace{ @atom:740 @atom:740_bHA_aHA_dHA_iHA } - replace{ @atom:741 @atom:741_bHA_aHA_dHA_iHA } - replace{ @atom:742 @atom:742_bCA_aCA_dCA_iCA } - replace{ @atom:743 @atom:743_bN2_aN2_dN2_iN2 } - replace{ @atom:744 @atom:744_bH~_aH~_dH~_iH~ } - replace{ @atom:745 @atom:745_bH~_aH~_dH~_iH~ } - replace{ @atom:746 @atom:746_bHA_aHA_dHA_iHA } - replace{ @atom:747 @atom:747_bCT_aCT_dCT_iCT } - replace{ @atom:748 @atom:748_bCT_aCT_dCT_iCT } - replace{ @atom:749 @atom:749_bNY_aNY_dNY_iNY } - replace{ @atom:750 @atom:750_bNC_aNC_dNC_iNC } - replace{ @atom:751 @atom:751_bNY_aNY_dNY_iNY } - replace{ @atom:752 @atom:752_bCA_aCA_dCA_iCA } - replace{ @atom:753 @atom:753_bNZ_aNZ_dNZ_iNZ } - replace{ @atom:754 @atom:754_bCZ_aCZ_dCZ_iCZ } - replace{ @atom:755 @atom:755_bCT_aCT_dCT_iCT } - replace{ @atom:756 @atom:756_bCT_aCT_dCT_iCT } - replace{ @atom:757 @atom:757_bCT_aCT_dCT_iCT } - replace{ @atom:758 @atom:758_bCT_aCT_dCT_iCT } - replace{ @atom:759 @atom:759_bHC_aHC_dHC_iHC } - replace{ @atom:760 @atom:760_bNO_aNO_dNO_iNO } - replace{ @atom:761 @atom:761_bON_aON_dON_iON } - replace{ @atom:762 @atom:762_bCT_aCT_dCT_iCT } - replace{ @atom:763 @atom:763_bHC_aHC_dHC_iHC } - 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replace{ @atom:1121 @atom:1121_bCT_aCT_dCT_iCT } - replace{ @atom:1122 @atom:1122_bCT_aCT_dCT_iCT } - replace{ @atom:1123 @atom:1123_bCT_aCT_dCT_iCT } - replace{ @atom:1124 @atom:1124_bHC_aHC_dHC_iHC } - replace{ @atom:1125 @atom:1125_bN3_aN3_dN3_iN3 } - replace{ @atom:1126 @atom:1126_bCA_aCA_dCA_iCA } - replace{ @atom:1127 @atom:1127_bN3_aN3_dN3_iN3 } - replace{ @atom:1128 @atom:1128_bCA_aCA_dCA_iCA } - replace{ @atom:1151 @atom:1151_bC|_aC|_dC|_iC| } - replace{ @atom:1152 @atom:1152_bC|_aC|_dC|_iC| } - replace{ @atom:1153 @atom:1153_bHC_aHC_dHC_iHC } - replace{ @atom:1154 @atom:1154_bCM_aCM_dCM_iCM } - replace{ @atom:1155 @atom:1155_bCM_aCM_dCM_iCM } - replace{ @atom:1156 @atom:1156_bCM_aCM_dCM_iCM } - replace{ @atom:1157 @atom:1157_bC°_aC°_dC°_iC° } - replace{ @atom:1158 @atom:1158_bC°_aC°_dC°_iC° } - replace{ @atom:1159 @atom:1159_bO~_aO~_dO~_iO~ } - replace{ @atom:1160 @atom:1160_bC°_aC°_dC°_iC° } - replace{ @atom:1161 @atom:1161_bO~_aO~_dO~_iO~ } - replace{ @atom:1200 @atom:1200_bCT_aCT_dCT_iCT } - replace{ @atom:1233 @atom:1233_bSA_aSA_dSA_iSA } - replace{ @atom:1234 @atom:1234_bCR_aCR_dCR_iCR } - replace{ @atom:1235 @atom:1235_bNB_aNB_dNB_iNB } - replace{ @atom:1236 @atom:1236_bCV_aCV_dCV_iCV } - replace{ @atom:1237 @atom:1237_bCW_aCW_dCW_iCW } - replace{ @atom:1239 @atom:1239_bHA_aHA_dHA_iHA } - replace{ @atom:1240 @atom:1240_bHA_aHA_dHA_iHA } - replace{ @atom:1260 @atom:1260_bCT_aCT_dCT_iCT } - replace{ @atom:1261 @atom:1261_bCT_aCT_dCT_iCT } - replace{ @atom:1262 @atom:1262_bOH_aOH_dOH_iOH } - replace{ @atom:1263 @atom:1263_bHO_aHO_dHO_iHO } - replace{ @atom:1264 @atom:1264_bF~_aF~_dF~_iF~ } - replace{ @atom:1265 @atom:1265_bHC_aHC_dHC_iHC } - replace{ @atom:1268 @atom:1268_bCY_aCY_dCY_iCY } - replace{ @atom:1269 @atom:1269_bCM_aCM_dCM_iCM } - replace{ @atom:1270 @atom:1270_bCY_aCY_dCY_iCY } - replace{ @atom:1271 @atom:1271_bCZ_aCZ_dCZ_iCZ } - replace{ @atom:9999 @atom:9999_btipO_atipO_dtipO_itipO } - replace{ @atom:9998 @atom:9998_btipH_atipH_dtipH_itipH } - replace{ @atom:9997 @atom:9997_btipO_atipO_dtipO_itipO } - replace{ @atom:9996 @atom:9996_btipH_atipH_dtipH_itipH } - replace{ @atom:9995 @atom:9995_btipM_atipM_dtipM_itipM } - replace{ @atom:9994 @atom:9994_btipO_atipO_dtipO_itipO } - replace{ @atom:9993 @atom:9993_btipH_atipH_dtipH_itipH } - replace{ @atom:9992 @atom:9992_btipL_atipL_dtipL_itipL } - replace{ @atom:9991 @atom:9991_bspcO_aspcO_dspcO_ispcO } - replace{ @atom:9989 @atom:9989_bspcO_aspcO_dspcO_ispcO } - replace{ @atom:9990 @atom:9990_bspcH_aspcH_dspcH_ispcH } - replace{ @atom:9988 @atom:9988_bspcH_aspcH_dspcH_ispcH } - replace{ @atom:9987 @atom:9987_bopcO_aopcO_dopcO_iopcO } - replace{ @atom:9986 @atom:9986_bopcH_aopcH_dopcH_iopcH } - replace{ @atom:9985 @atom:9985_bopcE_aopcE_dopcE_iopcE } - - - # --------------- Non-Bonded interactions: --------------------- - # https://docs.lammps.org/pair_lj.html - # Syntax: - # pair_coeff AtomType1 AtomType2 parameters... - - write_once("In Settings") { - pair_coeff @atom:1_bH~_aH~_dH~_iH~ @atom:1_bH~_aH~_dH~_iH~ 0.030 2.460 - pair_coeff @atom:2_bHe_aHe_dHe_iHe @atom:2_bHe_aHe_dHe_iHe 0.020 2.556 - pair_coeff @atom:3_bLi_aLi_dLi_iLi @atom:3_bLi_aLi_dLi_iLi 0.018 2.126 - pair_coeff @atom:4_bBe_aBe_dBe_iBe @atom:4_bBe_aBe_dBe_iBe 0.05 3.25 - pair_coeff @atom:5_bB~_aB~_dB~_iB~ @atom:5_bB~_aB~_dB~_iB~ 0.05 3.60 - pair_coeff @atom:6_bC~_aC~_dC~_iC~ @atom:6_bC~_aC~_dC~_iC~ 0.068 3.550 - pair_coeff @atom:7_bN~_aN~_dN~_iN~ @atom:7_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:8_bO~_aO~_dO~_iO~ @atom:8_bO~_aO~_dO~_iO~ 0.170 3.000 - pair_coeff @atom:9_bF~_aF~_dF~_iF~ @atom:9_bF~_aF~_dF~_iF~ 0.060 2.900 - pair_coeff @atom:10_bNe_aNe_dNe_iNe @atom:10_bNe_aNe_dNe_iNe 0.069 2.780 - pair_coeff @atom:11_bNa_aNa_dNa_iNa @atom:11_bNa_aNa_dNa_iNa 0.003 3.330 - pair_coeff @atom:12_bMg_aMg_dMg_iMg @atom:12_bMg_aMg_dMg_iMg 0.05 3.40 - pair_coeff @atom:13_bAl_aAl_dAl_iAl @atom:13_bAl_aAl_dAl_iAl 0.10 4.05 - pair_coeff @atom:14_bSi_aSi_dSi_iSi @atom:14_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:15_bP~_aP~_dP~_iP~ @atom:15_bP~_aP~_dP~_iP~ 0.200 3.740 - pair_coeff @atom:16_bS~_aS~_dS~_iS~ @atom:16_bS~_aS~_dS~_iS~ 0.355 3.600 - pair_coeff @atom:17_bCl_aCl_dCl_iCl @atom:17_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:18_bAr_aAr_dAr_iAr @atom:18_bAr_aAr_dAr_iAr 0.234 3.401 - pair_coeff @atom:20_bNe_aNe_dNe_iNe @atom:20_bNe_aNe_dNe_iNe 0.100 2.0 - pair_coeff @atom:35_bBr_aBr_dBr_iBr @atom:35_bBr_aBr_dBr_iBr 0.470 3.470 - pair_coeff @atom:53_bI~_aI~_dI~_iI~ @atom:53_bI~_aI~_dI~_iI~ 0.58 3.55 - pair_coeff @atom:54_bCT_aCT_dCT_iCT @atom:54_bCT_aCT_dCT_iCT 0.066 3.550 - pair_coeff @atom:55_bCT_aCT_dCT_iCT @atom:55_bCT_aCT_dCT_iCT 0.072 3.400 - pair_coeff @atom:56_bCT_aCT_dCT_iCT @atom:56_bCT_aCT_dCT_iCT 0.070 3.340 - pair_coeff @atom:57_bCT_aCT_dCT_iCT @atom:57_bCT_aCT_dCT_iCT 0.066 3.510 - pair_coeff @atom:58_bCT_aCT_dCT_iCT @atom:58_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:59_bCT_aCT_dCT_iCT @atom:59_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:60_bHC_aHC_dHC_iHC @atom:60_bHC_aHC_dHC_iHC 0.026 2.480 - pair_coeff @atom:61_bCT_aCT_dCT_iCT @atom:61_bCT_aCT_dCT_iCT 0.066 3.550 - pair_coeff @atom:62_bCT_aCT_dCT_iCT @atom:62_bCT_aCT_dCT_iCT 0.066 3.510 - pair_coeff @atom:63_bCT_aCT_dCT_iCT @atom:63_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:64_bCT_aCT_dCT_iCT @atom:64_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:66_bC4_aC4_dC4_iC4 @atom:66_bC4_aC4_dC4_iC4 0.294 3.730 - pair_coeff @atom:67_bC3_aC3_dC3_iC3 @atom:67_bC3_aC3_dC3_iC3 0.207 3.775 - pair_coeff @atom:68_bC3_aC3_dC3_iC3 @atom:68_bC3_aC3_dC3_iC3 0.175 3.905 - pair_coeff @atom:69_bC3_aC3_dC3_iC3 @atom:69_bC3_aC3_dC3_iC3 0.160 3.910 - pair_coeff @atom:70_bC3_aC3_dC3_iC3 @atom:70_bC3_aC3_dC3_iC3 0.145 3.960 - pair_coeff @atom:71_bC2_aC2_dC2_iC2 @atom:71_bC2_aC2_dC2_iC2 0.118 3.905 - pair_coeff @atom:72_bC9_aC9_dC9_iC9 @atom:72_bC9_aC9_dC9_iC9 0.140 3.850 - pair_coeff @atom:73_bCH_aCH_dCH_iCH @atom:73_bCH_aCH_dCH_iCH 0.080 3.850 - pair_coeff @atom:74_bC8_aC8_dC8_iC8 @atom:74_bC8_aC8_dC8_iC8 0.115 3.800 - pair_coeff @atom:75_bCD_aCD_dCD_iCD @atom:75_bCD_aCD_dCD_iCD 0.110 3.750 - pair_coeff @atom:76_bCT_aCT_dCT_iCT @atom:76_bCT_aCT_dCT_iCT 0.050 3.800 - pair_coeff @atom:77_bC7_aC7_dC7_iC7 @atom:77_bC7_aC7_dC7_iC7 0.105 3.750 - pair_coeff @atom:78_bOH_aOH_dOH_iOH @atom:78_bOH_aOH_dOH_iOH 0.170 3.070 - pair_coeff @atom:79_bHO_aHO_dHO_iHO @atom:79_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:80_bC3_aC3_dC3_iC3 @atom:80_bC3_aC3_dC3_iC3 0.207 3.775 - pair_coeff @atom:81_bC2_aC2_dC2_iC2 @atom:81_bC2_aC2_dC2_iC2 0.118 3.905 - pair_coeff @atom:82_bSH_aSH_dSH_iSH @atom:82_bSH_aSH_dSH_iSH 0.250 3.700 - pair_coeff @atom:83_bSH_aSH_dSH_iSH @atom:83_bSH_aSH_dSH_iSH 0.250 3.550 - pair_coeff @atom:84_bS~_aS~_dS~_iS~ @atom:84_bS~_aS~_dS~_iS~ 0.250 3.550 - pair_coeff @atom:85_bS~_aS~_dS~_iS~ @atom:85_bS~_aS~_dS~_iS~ 0.250 3.550 - pair_coeff @atom:86_bHS_aHS_dHS_iHS @atom:86_bHS_aHS_dHS_iHS 0.0 0.0 - pair_coeff @atom:87_bHS_aHS_dHS_iHS @atom:87_bHS_aHS_dHS_iHS 0.0 0.0 - pair_coeff @atom:88_bC3_aC3_dC3_iC3 @atom:88_bC3_aC3_dC3_iC3 0.207 3.775 - pair_coeff @atom:89_bC2_aC2_dC2_iC2 @atom:89_bC2_aC2_dC2_iC2 0.118 3.905 - pair_coeff @atom:90_bC3_aC3_dC3_iC3 @atom:90_bC3_aC3_dC3_iC3 0.170 3.800 - pair_coeff @atom:91_bC2_aC2_dC2_iC2 @atom:91_bC2_aC2_dC2_iC2 0.118 3.800 - pair_coeff @atom:92_bC3_aC3_dC3_iC3 @atom:92_bC3_aC3_dC3_iC3 0.170 3.800 - pair_coeff @atom:93_bC2_aC2_dC2_iC2 @atom:93_bC2_aC2_dC2_iC2 0.118 3.800 - pair_coeff @atom:94_bNZ_aNZ_dNZ_iNZ @atom:94_bNZ_aNZ_dNZ_iNZ 0.170 3.200 - pair_coeff @atom:95_bCZ_aCZ_dCZ_iCZ @atom:95_bCZ_aCZ_dCZ_iCZ 0.150 3.650 - pair_coeff @atom:96_bC3_aC3_dC3_iC3 @atom:96_bC3_aC3_dC3_iC3 0.207 3.775 - pair_coeff @atom:100_bDM_aDM_dDM_iDM @atom:100_bDM_aDM_dDM_iDM 0.0 0.0 - pair_coeff @atom:101_bHe_aHe_dHe_iHe @atom:101_bHe_aHe_dHe_iHe 0.020 2.556 - pair_coeff @atom:102_bNe_aNe_dNe_iNe @atom:102_bNe_aNe_dNe_iNe 0.069 2.780 - pair_coeff @atom:103_bAr_aAr_dAr_iAr @atom:103_bAr_aAr_dAr_iAr 0.2339 3.401 - pair_coeff @atom:104_bKr_aKr_dKr_iKr @atom:104_bKr_aKr_dKr_iKr 0.3170 3.624 - pair_coeff @atom:105_bXe_aXe_dXe_iXe @atom:105_bXe_aXe_dXe_iXe 0.4330 3.935 - pair_coeff @atom:106_bCH_aCH_dCH_iCH @atom:106_bCH_aCH_dCH_iCH 0.080 3.850 - pair_coeff @atom:107_bCT_aCT_dCT_iCT @atom:107_bCT_aCT_dCT_iCT 0.050 3.800 - pair_coeff @atom:108_bOS_aOS_dOS_iOS @atom:108_bOS_aOS_dOS_iOS 0.170 3.000 - pair_coeff @atom:109_bC3_aC3_dC3_iC3 @atom:109_bC3_aC3_dC3_iC3 0.170 3.800 - pair_coeff @atom:110_bC2_aC2_dC2_iC2 @atom:110_bC2_aC2_dC2_iC2 0.118 3.800 - pair_coeff @atom:118_bC2_aC2_dC2_iC2 @atom:118_bC2_aC2_dC2_iC2 0.118 3.800 - pair_coeff @atom:119_bCl_aCl_dCl_iCl @atom:119_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:120_bCH_aCH_dCH_iCH @atom:120_bCH_aCH_dCH_iCH 0.080 3.800 - pair_coeff @atom:121_bCl_aCl_dCl_iCl @atom:121_bCl_aCl_dCl_iCl 0.300 3.470 - pair_coeff @atom:122_bCT_aCT_dCT_iCT @atom:122_bCT_aCT_dCT_iCT 0.050 3.800 - pair_coeff @atom:123_bCl_aCl_dCl_iCl @atom:123_bCl_aCl_dCl_iCl 0.266 3.470 - pair_coeff @atom:124_bSZ_aSZ_dSZ_iSZ @atom:124_bSZ_aSZ_dSZ_iSZ 0.395 3.56 - pair_coeff @atom:125_bOY_aOY_dOY_iOY @atom:125_bOY_aOY_dOY_iOY 0.280 2.93 - pair_coeff @atom:126_bC3_aC3_dC3_iC3 @atom:126_bC3_aC3_dC3_iC3 0.160 3.81 - pair_coeff @atom:127_bNT_aNT_dNT_iNT @atom:127_bNT_aNT_dNT_iNT 0.170 3.42 - pair_coeff @atom:128_bH~_aH~_dH~_iH~ @atom:128_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:129_bO~_aO~_dO~_iO~ @atom:129_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:130_bN~_aN~_dN~_iN~ @atom:130_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:131_bC~_aC~_dC~_iC~ @atom:131_bC~_aC~_dC~_iC~ 0.115 3.800 - pair_coeff @atom:132_bC3_aC3_dC3_iC3 @atom:132_bC3_aC3_dC3_iC3 0.170 3.80 - pair_coeff @atom:135_bCT_aCT_dCT_iCT @atom:135_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:136_bCT_aCT_dCT_iCT @atom:136_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:137_bCT_aCT_dCT_iCT @atom:137_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:138_bCT_aCT_dCT_iCT @atom:138_bCT_aCT_dCT_iCT 0.060 3.570 - pair_coeff @atom:139_bCT_aCT_dCT_iCT @atom:139_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:140_bHC_aHC_dHC_iHC @atom:140_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:141_bCM_aCM_dCM_iCM @atom:141_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:142_bCM_aCM_dCM_iCM @atom:142_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:143_bCM_aCM_dCM_iCM @atom:143_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:144_bHC_aHC_dHC_iHC @atom:144_bHC_aHC_dHC_iHC 0.030 2.420 - pair_coeff @atom:145_bCA_aCA_dCA_iCA @atom:145_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:146_bHA_aHA_dHA_iHA @atom:146_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:147_bCB_aCB_dCB_iCB @atom:147_bCB_aCB_dCB_iCB 0.068 3.550 - pair_coeff @atom:148_bCT_aCT_dCT_iCT @atom:148_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:149_bCT_aCT_dCT_iCT @atom:149_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:150_bC=_aC=_dC=_iC= @atom:150_bC=_aC=_dC=_iC= 0.076 3.550 - pair_coeff @atom:151_bCl_aCl_dCl_iCl @atom:151_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:152_bCT_aCT_dCT_iCT @atom:152_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:153_bHC_aHC_dHC_iHC @atom:153_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:154_bOH_aOH_dOH_iOH @atom:154_bOH_aOH_dOH_iOH 0.170 3.120 - pair_coeff @atom:155_bHO_aHO_dHO_iHO @atom:155_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:156_bHC_aHC_dHC_iHC @atom:156_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:157_bCT_aCT_dCT_iCT @atom:157_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:158_bCT_aCT_dCT_iCT @atom:158_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:159_bCT_aCT_dCT_iCT @atom:159_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:160_bOH_aOH_dOH_iOH @atom:160_bOH_aOH_dOH_iOH 0.170 3.150 - pair_coeff @atom:165_bCA_aCA_dCA_iCA @atom:165_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:166_bCA_aCA_dCA_iCA @atom:166_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:167_bOH_aOH_dOH_iOH @atom:167_bOH_aOH_dOH_iOH 0.170 3.070 - pair_coeff @atom:168_bHO_aHO_dHO_iHO @atom:168_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:169_bOH_aOH_dOH_iOH @atom:169_bOH_aOH_dOH_iOH 0.170 3.070 - pair_coeff @atom:170_bHO_aHO_dHO_iHO @atom:170_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:171_bOH_aOH_dOH_iOH @atom:171_bOH_aOH_dOH_iOH 0.170 3.070 - pair_coeff @atom:172_bHO_aHO_dHO_iHO @atom:172_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:173_bCT_aCT_dCT_iCT @atom:173_bCT_aCT_dCT_iCT 0.066 3.510 - pair_coeff @atom:174_bCT_aCT_dCT_iCT @atom:174_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:175_bCT_aCT_dCT_iCT @atom:175_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:176_bHC_aHC_dHC_iHC @atom:176_bHC_aHC_dHC_iHC 0.026 2.480 - pair_coeff @atom:177_bOS_aOS_dOS_iOS @atom:177_bOS_aOS_dOS_iOS 0.140 2.900 - pair_coeff @atom:178_bC=_aC=_dC=_iC= @atom:178_bC=_aC=_dC=_iC= 0.076 3.550 - pair_coeff @atom:179_bOS_aOS_dOS_iOS @atom:179_bOS_aOS_dOS_iOS 0.140 2.900 - pair_coeff @atom:180_bOS_aOS_dOS_iOS @atom:180_bOS_aOS_dOS_iOS 0.120 2.900 - pair_coeff @atom:181_bCT_aCT_dCT_iCT @atom:181_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:182_bCT_aCT_dCT_iCT @atom:182_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:183_bCT_aCT_dCT_iCT @atom:183_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:184_bCT_aCT_dCT_iCT @atom:184_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:185_bHC_aHC_dHC_iHC @atom:185_bHC_aHC_dHC_iHC 0.026 2.480 - pair_coeff @atom:186_bOS_aOS_dOS_iOS @atom:186_bOS_aOS_dOS_iOS 0.140 2.900 - pair_coeff @atom:187_bOH_aOH_dOH_iOH @atom:187_bOH_aOH_dOH_iOH 0.170 3.070 - pair_coeff @atom:188_bHO_aHO_dHO_iHO @atom:188_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:189_bCO_aCO_dCO_iCO @atom:189_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:190_bHC_aHC_dHC_iHC @atom:190_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:191_bCO_aCO_dCO_iCO @atom:191_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:192_bHC_aHC_dHC_iHC @atom:192_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:193_bCO_aCO_dCO_iCO @atom:193_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:194_bHC_aHC_dHC_iHC @atom:194_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:195_bCO_aCO_dCO_iCO @atom:195_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:196_bHC_aHC_dHC_iHC @atom:196_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:197_bCO_aCO_dCO_iCO @atom:197_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:198_bCO_aCO_dCO_iCO @atom:198_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:199_bCA_aCA_dCA_iCA @atom:199_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:200_bSH_aSH_dSH_iSH @atom:200_bSH_aSH_dSH_iSH 0.425 3.600 - pair_coeff @atom:201_bSH_aSH_dSH_iSH @atom:201_bSH_aSH_dSH_iSH 0.250 3.700 - pair_coeff @atom:202_bS~_aS~_dS~_iS~ @atom:202_bS~_aS~_dS~_iS~ 0.355 3.600 - pair_coeff @atom:203_bS~_aS~_dS~_iS~ @atom:203_bS~_aS~_dS~_iS~ 0.355 3.600 - pair_coeff @atom:204_bHS_aHS_dHS_iHS @atom:204_bHS_aHS_dHS_iHS 0.0 0.0 - pair_coeff @atom:205_bHS_aHS_dHS_iHS @atom:205_bHS_aHS_dHS_iHS 0.0 0.0 - pair_coeff @atom:206_bCT_aCT_dCT_iCT @atom:206_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:207_bCT_aCT_dCT_iCT @atom:207_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:208_bCT_aCT_dCT_iCT @atom:208_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:209_bCT_aCT_dCT_iCT @atom:209_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:210_bCT_aCT_dCT_iCT @atom:210_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:211_bCT_aCT_dCT_iCT @atom:211_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:212_bCT_aCT_dCT_iCT @atom:212_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:213_bCT_aCT_dCT_iCT @atom:213_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:214_bCT_aCT_dCT_iCT @atom:214_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:215_bCT_aCT_dCT_iCT @atom:215_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:216_bCT_aCT_dCT_iCT @atom:216_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:217_bCT_aCT_dCT_iCT @atom:217_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:218_bCT_aCT_dCT_iCT @atom:218_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:219_bCT_aCT_dCT_iCT @atom:219_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:220_bCT_aCT_dCT_iCT @atom:220_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:221_bCA_aCA_dCA_iCA @atom:221_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:222_bS~_aS~_dS~_iS~ @atom:222_bS~_aS~_dS~_iS~ 0.355 3.600 - pair_coeff @atom:223_bCT_aCT_dCT_iCT @atom:223_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:224_bCT_aCT_dCT_iCT @atom:224_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:225_bCT_aCT_dCT_iCT @atom:225_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:226_bCl_aCl_dCl_iCl @atom:226_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:227_bCM_aCM_dCM_iCM @atom:227_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:228_bCA_aCA_dCA_iCA @atom:228_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:229_bCT_aCT_dCT_iCT @atom:229_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:230_bCT_aCT_dCT_iCT @atom:230_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:231_bC~_aC~_dC~_iC~ @atom:231_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:232_bC~_aC~_dC~_iC~ @atom:232_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:233_bC~_aC~_dC~_iC~ @atom:233_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:234_bC~_aC~_dC~_iC~ @atom:234_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:235_bC~_aC~_dC~_iC~ @atom:235_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:236_bO~_aO~_dO~_iO~ @atom:236_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:237_bN~_aN~_dN~_iN~ @atom:237_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:238_bN~_aN~_dN~_iN~ @atom:238_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:239_bN~_aN~_dN~_iN~ @atom:239_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:240_bH~_aH~_dH~_iH~ @atom:240_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:241_bH~_aH~_dH~_iH~ @atom:241_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:242_bCT_aCT_dCT_iCT @atom:242_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:243_bCT_aCT_dCT_iCT @atom:243_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:244_bCT_aCT_dCT_iCT @atom:244_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:245_bCT_aCT_dCT_iCT @atom:245_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:246_bCT_aCT_dCT_iCT @atom:246_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:247_bC~_aC~_dC~_iC~ @atom:247_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:248_bO~_aO~_dO~_iO~ @atom:248_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:249_bN~_aN~_dN~_iN~ @atom:249_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:250_bH~_aH~_dH~_iH~ @atom:250_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:251_bN~_aN~_dN~_iN~ @atom:251_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:252_bC~_aC~_dC~_iC~ @atom:252_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:253_bO~_aO~_dO~_iO~ @atom:253_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:254_bH~_aH~_dH~_iH~ @atom:254_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:255_bHC_aHC_dHC_iHC @atom:255_bHC_aHC_dHC_iHC 0.020 2.500 - pair_coeff @atom:256_bCT_aCT_dCT_iCT @atom:256_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:257_bCT_aCT_dCT_iCT @atom:257_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:258_bCT_aCT_dCT_iCT @atom:258_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:259_bCT_aCT_dCT_iCT @atom:259_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:260_bCA_aCA_dCA_iCA @atom:260_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:261_bCZ_aCZ_dCZ_iCZ @atom:261_bCZ_aCZ_dCZ_iCZ 0.150 3.650 - pair_coeff @atom:262_bNZ_aNZ_dNZ_iNZ @atom:262_bNZ_aNZ_dNZ_iNZ 0.170 3.200 - pair_coeff @atom:263_bCA_aCA_dCA_iCA @atom:263_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:264_bCl_aCl_dCl_iCl @atom:264_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:265_bN~_aN~_dN~_iN~ @atom:265_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:266_bCA_aCA_dCA_iCA @atom:266_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:267_bC~_aC~_dC~_iC~ @atom:267_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:268_bOH_aOH_dOH_iOH @atom:268_bOH_aOH_dOH_iOH 0.170 3.000 - pair_coeff @atom:269_bO~_aO~_dO~_iO~ @atom:269_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:270_bHO_aHO_dHO_iHO @atom:270_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:271_bC~_aC~_dC~_iC~ @atom:271_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:272_bO2_aO2_dO2_iO2 @atom:272_bO2_aO2_dO2_iO2 0.210 2.960 - pair_coeff @atom:273_bCT_aCT_dCT_iCT @atom:273_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:274_bCT_aCT_dCT_iCT @atom:274_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:275_bCT_aCT_dCT_iCT @atom:275_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:276_bCT_aCT_dCT_iCT @atom:276_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:277_bC~_aC~_dC~_iC~ @atom:277_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:278_bO~_aO~_dO~_iO~ @atom:278_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:279_bHC_aHC_dHC_iHC @atom:279_bHC_aHC_dHC_iHC 0.030 2.420 - pair_coeff @atom:280_bC~_aC~_dC~_iC~ @atom:280_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:281_bO~_aO~_dO~_iO~ @atom:281_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:282_bHC_aHC_dHC_iHC @atom:282_bHC_aHC_dHC_iHC 0.015 2.420 - pair_coeff @atom:283_bCT_aCT_dCT_iCT @atom:283_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:284_bCT_aCT_dCT_iCT @atom:284_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:285_bCT_aCT_dCT_iCT @atom:285_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:286_bN3_aN3_dN3_iN3 @atom:286_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:287_bN3_aN3_dN3_iN3 @atom:287_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:288_bN3_aN3_dN3_iN3 @atom:288_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:289_bH3_aH3_dH3_iH3 @atom:289_bH3_aH3_dH3_iH3 0.0 0.0 - pair_coeff @atom:290_bH3_aH3_dH3_iH3 @atom:290_bH3_aH3_dH3_iH3 0.0 0.0 - pair_coeff @atom:291_bCT_aCT_dCT_iCT @atom:291_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:292_bCT_aCT_dCT_iCT @atom:292_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:293_bCT_aCT_dCT_iCT @atom:293_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:294_bCT_aCT_dCT_iCT @atom:294_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:295_bCT_aCT_dCT_iCT @atom:295_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:296_bCT_aCT_dCT_iCT @atom:296_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:297_bCT_aCT_dCT_iCT @atom:297_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:298_bCT_aCT_dCT_iCT @atom:298_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:299_bCT_aCT_dCT_iCT @atom:299_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:300_bN2_aN2_dN2_iN2 @atom:300_bN2_aN2_dN2_iN2 0.170 3.250 - pair_coeff @atom:301_bH3_aH3_dH3_iH3 @atom:301_bH3_aH3_dH3_iH3 0.0 0.0 - pair_coeff @atom:302_bCA_aCA_dCA_iCA @atom:302_bCA_aCA_dCA_iCA 0.050 3.550 - pair_coeff @atom:303_bN2_aN2_dN2_iN2 @atom:303_bN2_aN2_dN2_iN2 0.170 3.250 - pair_coeff @atom:304_bH3_aH3_dH3_iH3 @atom:304_bH3_aH3_dH3_iH3 0.0 0.0 - pair_coeff @atom:305_bCT_aCT_dCT_iCT @atom:305_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:306_bCT_aCT_dCT_iCT @atom:306_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:307_bCT_aCT_dCT_iCT @atom:307_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:308_bCT_aCT_dCT_iCT @atom:308_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:309_bN3_aN3_dN3_iN3 @atom:309_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:310_bH3_aH3_dH3_iH3 @atom:310_bH3_aH3_dH3_iH3 0.0 0.0 - pair_coeff @atom:311_bNC_aNC_dNC_iNC @atom:311_bNC_aNC_dNC_iNC 0.17 3.25 - pair_coeff @atom:312_bCA_aCA_dCA_iCA @atom:312_bCA_aCA_dCA_iCA 0.08 3.50 - pair_coeff @atom:313_bN2_aN2_dN2_iN2 @atom:313_bN2_aN2_dN2_iN2 0.17 3.25 - pair_coeff @atom:314_bH~_aH~_dH~_iH~ @atom:314_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:315_bCA_aCA_dCA_iCA @atom:315_bCA_aCA_dCA_iCA 0.08 3.50 - pair_coeff @atom:316_bHA_aHA_dHA_iHA @atom:316_bHA_aHA_dHA_iHA 0.05 2.50 - pair_coeff @atom:317_bCA_aCA_dCA_iCA @atom:317_bCA_aCA_dCA_iCA 0.08 3.50 - pair_coeff @atom:318_bHA_aHA_dHA_iHA @atom:318_bHA_aHA_dHA_iHA 0.05 2.50 - pair_coeff @atom:319_bNA_aNA_dNA_iNA @atom:319_bNA_aNA_dNA_iNA 0.17 3.25 - pair_coeff @atom:320_bC~_aC~_dC~_iC~ @atom:320_bC~_aC~_dC~_iC~ 0.105 3.75 - pair_coeff @atom:321_bNA_aNA_dNA_iNA @atom:321_bNA_aNA_dNA_iNA 0.17 3.25 - pair_coeff @atom:322_bC~_aC~_dC~_iC~ @atom:322_bC~_aC~_dC~_iC~ 0.105 3.75 - pair_coeff @atom:323_bCM_aCM_dCM_iCM @atom:323_bCM_aCM_dCM_iCM 0.08 3.50 - pair_coeff @atom:324_bCM_aCM_dCM_iCM @atom:324_bCM_aCM_dCM_iCM 0.08 3.50 - pair_coeff @atom:325_bH~_aH~_dH~_iH~ @atom:325_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:326_bO~_aO~_dO~_iO~ @atom:326_bO~_aO~_dO~_iO~ 0.210 2.96 - pair_coeff @atom:327_bH~_aH~_dH~_iH~ @atom:327_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:328_bO~_aO~_dO~_iO~ @atom:328_bO~_aO~_dO~_iO~ 0.210 2.96 - pair_coeff @atom:329_bHC_aHC_dHC_iHC @atom:329_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:330_bHC_aHC_dHC_iHC @atom:330_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:331_bCT_aCT_dCT_iCT @atom:331_bCT_aCT_dCT_iCT 0.08 3.50 - pair_coeff @atom:332_bHC_aHC_dHC_iHC @atom:332_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:333_bNA_aNA_dNA_iNA @atom:333_bNA_aNA_dNA_iNA 0.17 3.25 - pair_coeff @atom:334_bC~_aC~_dC~_iC~ @atom:334_bC~_aC~_dC~_iC~ 0.105 3.75 - pair_coeff @atom:335_bNC_aNC_dNC_iNC @atom:335_bNC_aNC_dNC_iNC 0.17 3.25 - pair_coeff @atom:336_bCA_aCA_dCA_iCA @atom:336_bCA_aCA_dCA_iCA 0.08 3.50 - pair_coeff @atom:337_bCM_aCM_dCM_iCM @atom:337_bCM_aCM_dCM_iCM 0.08 3.50 - pair_coeff @atom:338_bCM_aCM_dCM_iCM @atom:338_bCM_aCM_dCM_iCM 0.08 3.50 - pair_coeff @atom:339_bH~_aH~_dH~_iH~ @atom:339_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:340_bO~_aO~_dO~_iO~ @atom:340_bO~_aO~_dO~_iO~ 0.21 2.96 - pair_coeff @atom:341_bN2_aN2_dN2_iN2 @atom:341_bN2_aN2_dN2_iN2 0.17 3.25 - pair_coeff @atom:342_bH~_aH~_dH~_iH~ @atom:342_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:343_bH~_aH~_dH~_iH~ @atom:343_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:344_bHC_aHC_dHC_iHC @atom:344_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:345_bHA_aHA_dHA_iHA @atom:345_bHA_aHA_dHA_iHA 0.05 2.50 - pair_coeff @atom:346_bNC_aNC_dNC_iNC @atom:346_bNC_aNC_dNC_iNC 0.17 3.25 - pair_coeff @atom:347_bCQ_aCQ_dCQ_iCQ @atom:347_bCQ_aCQ_dCQ_iCQ 0.08 3.50 - pair_coeff @atom:348_bNC_aNC_dNC_iNC @atom:348_bNC_aNC_dNC_iNC 0.17 3.25 - pair_coeff @atom:349_bCB_aCB_dCB_iCB @atom:349_bCB_aCB_dCB_iCB 0.08 3.50 - pair_coeff @atom:350_bCB_aCB_dCB_iCB @atom:350_bCB_aCB_dCB_iCB 0.08 3.50 - pair_coeff @atom:351_bCA_aCA_dCA_iCA @atom:351_bCA_aCA_dCA_iCA 0.08 3.50 - pair_coeff @atom:352_bNB_aNB_dNB_iNB @atom:352_bNB_aNB_dNB_iNB 0.17 3.25 - pair_coeff @atom:353_bCR_aCR_dCR_iCR @atom:353_bCR_aCR_dCR_iCR 0.08 3.50 - pair_coeff @atom:354_bNA_aNA_dNA_iNA @atom:354_bNA_aNA_dNA_iNA 0.17 3.25 - pair_coeff @atom:355_bHA_aHA_dHA_iHA @atom:355_bHA_aHA_dHA_iHA 0.05 2.50 - pair_coeff @atom:356_bN2_aN2_dN2_iN2 @atom:356_bN2_aN2_dN2_iN2 0.17 3.25 - pair_coeff @atom:357_bH~_aH~_dH~_iH~ @atom:357_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:358_bH~_aH~_dH~_iH~ @atom:358_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:359_bHA_aHA_dHA_iHA @atom:359_bHA_aHA_dHA_iHA 0.05 2.50 - pair_coeff @atom:360_bH~_aH~_dH~_iH~ @atom:360_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:361_bNA_aNA_dNA_iNA @atom:361_bNA_aNA_dNA_iNA 0.17 3.25 - pair_coeff @atom:362_bCA_aCA_dCA_iCA @atom:362_bCA_aCA_dCA_iCA 0.08 3.50 - pair_coeff @atom:363_bNC_aNC_dNC_iNC @atom:363_bNC_aNC_dNC_iNC 0.17 3.25 - pair_coeff @atom:364_bCB_aCB_dCB_iCB @atom:364_bCB_aCB_dCB_iCB 0.08 3.50 - pair_coeff @atom:365_bCB_aCB_dCB_iCB @atom:365_bCB_aCB_dCB_iCB 0.08 3.50 - pair_coeff @atom:366_bC~_aC~_dC~_iC~ @atom:366_bC~_aC~_dC~_iC~ 0.105 3.75 - pair_coeff @atom:367_bH~_aH~_dH~_iH~ @atom:367_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:368_bN2_aN2_dN2_iN2 @atom:368_bN2_aN2_dN2_iN2 0.17 3.25 - pair_coeff @atom:369_bH~_aH~_dH~_iH~ @atom:369_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:370_bO~_aO~_dO~_iO~ @atom:370_bO~_aO~_dO~_iO~ 0.21 2.96 - pair_coeff @atom:371_bCT_aCT_dCT_iCT @atom:371_bCT_aCT_dCT_iCT 0.08 3.50 - pair_coeff @atom:372_bHC_aHC_dHC_iHC @atom:372_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:373_bCT_aCT_dCT_iCT @atom:373_bCT_aCT_dCT_iCT 0.08 3.50 - pair_coeff @atom:374_bHC_aHC_dHC_iHC @atom:374_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:375_bCT_aCT_dCT_iCT @atom:375_bCT_aCT_dCT_iCT 0.08 3.50 - pair_coeff @atom:376_bHC_aHC_dHC_iHC @atom:376_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:377_bNA_aNA_dNA_iNA @atom:377_bNA_aNA_dNA_iNA 0.17 3.25 - pair_coeff @atom:378_bC~_aC~_dC~_iC~ @atom:378_bC~_aC~_dC~_iC~ 0.105 3.75 - pair_coeff @atom:379_bNA_aNA_dNA_iNA @atom:379_bNA_aNA_dNA_iNA 0.17 3.25 - pair_coeff @atom:380_bCA_aCA_dCA_iCA @atom:380_bCA_aCA_dCA_iCA 0.08 3.50 - pair_coeff @atom:381_bCM_aCM_dCM_iCM @atom:381_bCM_aCM_dCM_iCM 0.08 3.50 - pair_coeff @atom:382_bCM_aCM_dCM_iCM @atom:382_bCM_aCM_dCM_iCM 0.08 3.50 - pair_coeff @atom:383_bH~_aH~_dH~_iH~ @atom:383_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:384_bO~_aO~_dO~_iO~ @atom:384_bO~_aO~_dO~_iO~ 0.21 2.96 - pair_coeff @atom:385_bH~_aH~_dH~_iH~ @atom:385_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:386_bN2_aN2_dN2_iN2 @atom:386_bN2_aN2_dN2_iN2 0.17 3.25 - pair_coeff @atom:387_bH~_aH~_dH~_iH~ @atom:387_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:388_bH~_aH~_dH~_iH~ @atom:388_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:389_bHA_aHA_dHA_iHA @atom:389_bHA_aHA_dHA_iHA 0.05 2.50 - pair_coeff @atom:390_bHA_aHA_dHA_iHA @atom:390_bHA_aHA_dHA_iHA 0.05 2.50 - pair_coeff @atom:391_bCT_aCT_dCT_iCT @atom:391_bCT_aCT_dCT_iCT 0.08 3.50 - pair_coeff @atom:392_bHC_aHC_dHC_iHC @atom:392_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:393_bP~_aP~_dP~_iP~ @atom:393_bP~_aP~_dP~_iP~ 0.200 3.740 - pair_coeff @atom:394_bO2_aO2_dO2_iO2 @atom:394_bO2_aO2_dO2_iO2 0.210 2.960 - pair_coeff @atom:395_bOS_aOS_dOS_iOS @atom:395_bOS_aOS_dOS_iOS 0.170 3.000 - pair_coeff @atom:396_bCT_aCT_dCT_iCT @atom:396_bCT_aCT_dCT_iCT 0.066 3.550 - pair_coeff @atom:397_bCM_aCM_dCM_iCM @atom:397_bCM_aCM_dCM_iCM 0.08 3.50 - pair_coeff @atom:398_bCl_aCl_dCl_iCl @atom:398_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:399_bCM_aCM_dCM_iCM @atom:399_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:400_bF~_aF~_dF~_iF~ @atom:400_bF~_aF~_dF~_iF~ 0.71 3.05 - pair_coeff @atom:401_bCl_aCl_dCl_iCl @atom:401_bCl_aCl_dCl_iCl 0.71 4.02 - pair_coeff @atom:402_bBr_aBr_dBr_iBr @atom:402_bBr_aBr_dBr_iBr 0.71 4.28 - pair_coeff @atom:403_bI~_aI~_dI~_iI~ @atom:403_bI~_aI~_dI~_iI~ 0.71 4.81 - pair_coeff @atom:405_bN3_aN3_dN3_iN3 @atom:405_bN3_aN3_dN3_iN3 0.0005 5.34 - pair_coeff @atom:406_bLi_aLi_dLi_iLi @atom:406_bLi_aLi_dLi_iLi 0.0005 2.87 - pair_coeff @atom:407_bNa_aNa_dNa_iNa @atom:407_bNa_aNa_dNa_iNa 0.0005 4.07 - pair_coeff @atom:408_bK~_aK~_dK~_iK~ @atom:408_bK~_aK~_dK~_iK~ 0.0005 5.17 - pair_coeff @atom:409_bRb_aRb_dRb_iRb @atom:409_bRb_aRb_dRb_iRb 0.0005 5.60 - pair_coeff @atom:410_bCs_aCs_dCs_iCs @atom:410_bCs_aCs_dCs_iCs 0.0005 6.20 - pair_coeff @atom:411_bMg_aMg_dMg_iMg @atom:411_bMg_aMg_dMg_iMg 0.875044 1.644471 - pair_coeff @atom:412_bCa_aCa_dCa_iCa @atom:412_bCa_aCa_dCa_iCa 0.449657 2.412031 - pair_coeff @atom:413_bSr_aSr_dSr_iSr @atom:413_bSr_aSr_dSr_iSr 0.118226 3.102688 - pair_coeff @atom:414_bBa_aBa_dBa_iBa @atom:414_bBa_aBa_dBa_iBa 0.047096 3.816610 - pair_coeff @atom:415_bC3_aC3_dC3_iC3 @atom:415_bC3_aC3_dC3_iC3 0.30 4.20 - pair_coeff @atom:416_bHC_aHC_dHC_iHC @atom:416_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:417_bSH_aSH_dSH_iSH @atom:417_bSH_aSH_dSH_iSH 0.50 4.25 - pair_coeff @atom:418_bC3_aC3_dC3_iC3 @atom:418_bC3_aC3_dC3_iC3 0.30 4.20 - pair_coeff @atom:419_bHC_aHC_dHC_iHC @atom:419_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:420_bOH_aOH_dOH_iOH @atom:420_bOH_aOH_dOH_iOH 0.25 3.15 - pair_coeff @atom:421_bCT_aCT_dCT_iCT @atom:421_bCT_aCT_dCT_iCT 0.30 4.20 - pair_coeff @atom:422_bHC_aHC_dHC_iHC @atom:422_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:423_bCZ_aCZ_dCZ_iCZ @atom:423_bCZ_aCZ_dCZ_iCZ 0.15 3.65 - pair_coeff @atom:424_bNZ_aNZ_dNZ_iNZ @atom:424_bNZ_aNZ_dNZ_iNZ 0.25 3.40 - pair_coeff @atom:425_bC3_aC3_dC3_iC3 @atom:425_bC3_aC3_dC3_iC3 0.30 4.20 - pair_coeff @atom:426_bHC_aHC_dHC_iHC @atom:426_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:427_bNC_aNC_dNC_iNC @atom:427_bNC_aNC_dNC_iNC 0.25 3.40 - pair_coeff @atom:428_bH~_aH~_dH~_iH~ @atom:428_bH~_aH~_dH~_iH~ 0.05 2.50 - pair_coeff @atom:429_bC3_aC3_dC3_iC3 @atom:429_bC3_aC3_dC3_iC3 0.30 4.20 - pair_coeff @atom:430_bHC_aHC_dHC_iHC @atom:430_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:431_bCT_aCT_dCT_iCT @atom:431_bCT_aCT_dCT_iCT 0.30 4.20 - pair_coeff @atom:432_bHC_aHC_dHC_iHC @atom:432_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:433_bLP_aLP_dLP_iLP @atom:433_bLP_aLP_dLP_iLP 0.0 0.0 - pair_coeff @atom:434_bOH_aOH_dOH_iOH @atom:434_bOH_aOH_dOH_iOH 0.250 3.200 - pair_coeff @atom:435_bHO_aHO_dHO_iHO @atom:435_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:436_bU~_aU~_dU~_iU~ @atom:436_bU~_aU~_dU~_iU~ 0.400 2.81524 - pair_coeff @atom:437_bOU_aOU_dOU_iOU @atom:437_bOU_aOU_dOU_iOU 0.200 3.11815 - pair_coeff @atom:438_bCT_aCT_dCT_iCT @atom:438_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:439_bOS_aOS_dOS_iOS @atom:439_bOS_aOS_dOS_iOS 0.140 2.90 - pair_coeff @atom:440_bP~_aP~_dP~_iP~ @atom:440_bP~_aP~_dP~_iP~ 0.200 3.74 - pair_coeff @atom:441_bO2_aO2_dO2_iO2 @atom:441_bO2_aO2_dO2_iO2 0.200 3.15 - pair_coeff @atom:442_bOS_aOS_dOS_iOS @atom:442_bOS_aOS_dOS_iOS 0.140 2.90 - pair_coeff @atom:443_bCT_aCT_dCT_iCT @atom:443_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:444_bHC_aHC_dHC_iHC @atom:444_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:445_bP~_aP~_dP~_iP~ @atom:445_bP~_aP~_dP~_iP~ 0.200 3.74 - pair_coeff @atom:446_bO2_aO2_dO2_iO2 @atom:446_bO2_aO2_dO2_iO2 0.200 3.15 - pair_coeff @atom:447_bOS_aOS_dOS_iOS @atom:447_bOS_aOS_dOS_iOS 0.140 2.90 - pair_coeff @atom:448_bCT_aCT_dCT_iCT @atom:448_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:449_bHC_aHC_dHC_iHC @atom:449_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:450_bP~_aP~_dP~_iP~ @atom:450_bP~_aP~_dP~_iP~ 0.200 3.74 - pair_coeff @atom:451_bO2_aO2_dO2_iO2 @atom:451_bO2_aO2_dO2_iO2 0.200 3.15 - pair_coeff @atom:452_bOS_aOS_dOS_iOS @atom:452_bOS_aOS_dOS_iOS 0.140 2.90 - pair_coeff @atom:453_bCT_aCT_dCT_iCT @atom:453_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:454_bHC_aHC_dHC_iHC @atom:454_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:455_bCT_aCT_dCT_iCT @atom:455_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:456_bHC_aHC_dHC_iHC @atom:456_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:457_bCA_aCA_dCA_iCA @atom:457_bCA_aCA_dCA_iCA 0.068 3.55 - pair_coeff @atom:458_bCT_aCT_dCT_iCT @atom:458_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:459_bHC_aHC_dHC_iHC @atom:459_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:460_bCA_aCA_dCA_iCA @atom:460_bCA_aCA_dCA_iCA 0.068 3.55 - pair_coeff @atom:461_bCT_aCT_dCT_iCT @atom:461_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:462_bHC_aHC_dHC_iHC @atom:462_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:463_bCA_aCA_dCA_iCA @atom:463_bCA_aCA_dCA_iCA 0.068 3.55 - pair_coeff @atom:464_bCT_aCT_dCT_iCT @atom:464_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:465_bC~_aC~_dC~_iC~ @atom:465_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:466_bO~_aO~_dO~_iO~ @atom:466_bO~_aO~_dO~_iO~ 0.140 2.960 - pair_coeff @atom:467_bOS_aOS_dOS_iOS @atom:467_bOS_aOS_dOS_iOS 0.120 3.000 - pair_coeff @atom:468_bCT_aCT_dCT_iCT @atom:468_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:469_bHC_aHC_dHC_iHC @atom:469_bHC_aHC_dHC_iHC 0.026 2.480 - pair_coeff @atom:470_bC~_aC~_dC~_iC~ @atom:470_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:471_bC~_aC~_dC~_iC~ @atom:471_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:472_bCA_aCA_dCA_iCA @atom:472_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:473_bOS_aOS_dOS_iOS @atom:473_bOS_aOS_dOS_iOS 0.170 3.000 - pair_coeff @atom:474_bSY_aSY_dSY_iSY @atom:474_bSY_aSY_dSY_iSY 0.25 3.55 - pair_coeff @atom:475_bOY_aOY_dOY_iOY @atom:475_bOY_aOY_dOY_iOY 0.17 2.96 - pair_coeff @atom:476_bCT_aCT_dCT_iCT @atom:476_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:477_bHC_aHC_dHC_iHC @atom:477_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:478_bN~_aN~_dN~_iN~ @atom:478_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:479_bH~_aH~_dH~_iH~ @atom:479_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:480_bN~_aN~_dN~_iN~ @atom:480_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:481_bH~_aH~_dH~_iH~ @atom:481_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:482_bCT_aCT_dCT_iCT @atom:482_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:483_bHC_aHC_dHC_iHC @atom:483_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:484_bCT_aCT_dCT_iCT @atom:484_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:485_bHC_aHC_dHC_iHC @atom:485_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:486_bCT_aCT_dCT_iCT @atom:486_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:487_bHC_aHC_dHC_iHC @atom:487_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:488_bCA_aCA_dCA_iCA @atom:488_bCA_aCA_dCA_iCA 0.068 3.55 - pair_coeff @atom:489_bCA_aCA_dCA_iCA @atom:489_bCA_aCA_dCA_iCA 0.068 3.55 - pair_coeff @atom:490_bCT_aCT_dCT_iCT @atom:490_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:491_bCT_aCT_dCT_iCT @atom:491_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:492_bCT_aCT_dCT_iCT @atom:492_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:493_bSY_aSY_dSY_iSY @atom:493_bSY_aSY_dSY_iSY 0.25 3.55 - pair_coeff @atom:494_bOY_aOY_dOY_iOY @atom:494_bOY_aOY_dOY_iOY 0.17 2.96 - pair_coeff @atom:495_bSZ_aSZ_dSZ_iSZ @atom:495_bSZ_aSZ_dSZ_iSZ 0.395 3.56 - pair_coeff @atom:496_bSZ_aSZ_dSZ_iSZ @atom:496_bSZ_aSZ_dSZ_iSZ 0.395 3.56 - pair_coeff @atom:497_bOY_aOY_dOY_iOY @atom:497_bOY_aOY_dOY_iOY 0.280 2.93 - pair_coeff @atom:498_bCT_aCT_dCT_iCT @atom:498_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:499_bCT_aCT_dCT_iCT @atom:499_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:500_bCS_aCS_dCS_iCS @atom:500_bCS_aCS_dCS_iCS 0.070 3.550 - pair_coeff @atom:501_bCB_aCB_dCB_iCB @atom:501_bCB_aCB_dCB_iCB 0.070 3.550 - pair_coeff @atom:502_bCN_aCN_dCN_iCN @atom:502_bCN_aCN_dCN_iCN 0.070 3.550 - pair_coeff @atom:503_bNA_aNA_dNA_iNA @atom:503_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:504_bH~_aH~_dH~_iH~ @atom:504_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:505_bCT_aCT_dCT_iCT @atom:505_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:506_bCR_aCR_dCR_iCR @atom:506_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:507_bCV_aCV_dCV_iCV @atom:507_bCV_aCV_dCV_iCV 0.070 3.550 - pair_coeff @atom:508_bCW_aCW_dCW_iCW @atom:508_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:509_bCR_aCR_dCR_iCR @atom:509_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:510_bCX_aCX_dCX_iCX @atom:510_bCX_aCX_dCX_iCX 0.070 3.550 - pair_coeff @atom:511_bNB_aNB_dNB_iNB @atom:511_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:512_bNA_aNA_dNA_iNA @atom:512_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:513_bH~_aH~_dH~_iH~ @atom:513_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:514_bCW_aCW_dCW_iCW @atom:514_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:515_bCT_aCT_dCT_iCT @atom:515_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:516_bCT_aCT_dCT_iCT @atom:516_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:517_bCM_aCM_dCM_iCM @atom:517_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:518_bCM_aCM_dCM_iCM @atom:518_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:519_bC!_aC!_dC!_iC! @atom:519_bC!_aC!_dC!_iC! 0.068 3.550 - pair_coeff @atom:520_bNC_aNC_dNC_iNC @atom:520_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:521_bCA_aCA_dCA_iCA @atom:521_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:522_bCA_aCA_dCA_iCA @atom:522_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:523_bCA_aCA_dCA_iCA @atom:523_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:524_bHA_aHA_dHA_iHA @atom:524_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:525_bHA_aHA_dHA_iHA @atom:525_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:526_bHA_aHA_dHA_iHA @atom:526_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:527_bNC_aNC_dNC_iNC @atom:527_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:528_bCA_aCA_dCA_iCA @atom:528_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:529_bHA_aHA_dHA_iHA @atom:529_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:530_bNC_aNC_dNC_iNC @atom:530_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:531_bCQ_aCQ_dCQ_iCQ @atom:531_bCQ_aCQ_dCQ_iCQ 0.070 3.550 - pair_coeff @atom:532_bCA_aCA_dCA_iCA @atom:532_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:533_bCA_aCA_dCA_iCA @atom:533_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:534_bHA_aHA_dHA_iHA @atom:534_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:535_bHA_aHA_dHA_iHA @atom:535_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:536_bHA_aHA_dHA_iHA @atom:536_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:537_bNC_aNC_dNC_iNC @atom:537_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:538_bCA_aCA_dCA_iCA @atom:538_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:539_bCA_aCA_dCA_iCA @atom:539_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:540_bHA_aHA_dHA_iHA @atom:540_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:541_bHA_aHA_dHA_iHA @atom:541_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:542_bNA_aNA_dNA_iNA @atom:542_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:543_bCW_aCW_dCW_iCW @atom:543_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:544_bCS_aCS_dCS_iCS @atom:544_bCS_aCS_dCS_iCS 0.070 3.550 - pair_coeff @atom:545_bH~_aH~_dH~_iH~ @atom:545_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:546_bHA_aHA_dHA_iHA @atom:546_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:547_bHA_aHA_dHA_iHA @atom:547_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:548_bNA_aNA_dNA_iNA @atom:548_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:549_bNB_aNB_dNB_iNB @atom:549_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:550_bCU_aCU_dCU_iCU @atom:550_bCU_aCU_dCU_iCU 0.070 3.550 - pair_coeff @atom:551_bCS_aCS_dCS_iCS @atom:551_bCS_aCS_dCS_iCS 0.070 3.550 - pair_coeff @atom:552_bCW_aCW_dCW_iCW @atom:552_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:553_bH~_aH~_dH~_iH~ @atom:553_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:554_bHA_aHA_dHA_iHA @atom:554_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:555_bHA_aHA_dHA_iHA @atom:555_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:556_bHA_aHA_dHA_iHA @atom:556_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:557_bNA_aNA_dNA_iNA @atom:557_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:558_bCR_aCR_dCR_iCR @atom:558_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:559_bNB_aNB_dNB_iNB @atom:559_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:560_bCV_aCV_dCV_iCV @atom:560_bCV_aCV_dCV_iCV 0.070 3.550 - pair_coeff @atom:561_bCW_aCW_dCW_iCW @atom:561_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:562_bH~_aH~_dH~_iH~ @atom:562_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:563_bHA_aHA_dHA_iHA @atom:563_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:564_bHA_aHA_dHA_iHA @atom:564_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:565_bHA_aHA_dHA_iHA @atom:565_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:566_bOA_aOA_dOA_iOA @atom:566_bOA_aOA_dOA_iOA 0.140 2.900 - pair_coeff @atom:567_bCW_aCW_dCW_iCW @atom:567_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:568_bCS_aCS_dCS_iCS @atom:568_bCS_aCS_dCS_iCS 0.076 3.550 - pair_coeff @atom:569_bHA_aHA_dHA_iHA @atom:569_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:570_bHA_aHA_dHA_iHA @atom:570_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:571_bOS_aOS_dOS_iOS @atom:571_bOS_aOS_dOS_iOS 0.140 2.900 - pair_coeff @atom:572_bCR_aCR_dCR_iCR @atom:572_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:573_bNB_aNB_dNB_iNB @atom:573_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:574_bCV_aCV_dCV_iCV @atom:574_bCV_aCV_dCV_iCV 0.070 3.550 - pair_coeff @atom:575_bCW_aCW_dCW_iCW @atom:575_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:576_bHA_aHA_dHA_iHA @atom:576_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:577_bHA_aHA_dHA_iHA @atom:577_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:578_bHA_aHA_dHA_iHA @atom:578_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:579_bOS_aOS_dOS_iOS @atom:579_bOS_aOS_dOS_iOS 0.140 2.900 - pair_coeff @atom:580_bNB_aNB_dNB_iNB @atom:580_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:581_bCU_aCU_dCU_iCU @atom:581_bCU_aCU_dCU_iCU 0.070 3.550 - pair_coeff @atom:582_bCS_aCS_dCS_iCS @atom:582_bCS_aCS_dCS_iCS 0.070 3.550 - pair_coeff @atom:583_bCW_aCW_dCW_iCW @atom:583_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:584_bHA_aHA_dHA_iHA @atom:584_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:585_bHA_aHA_dHA_iHA @atom:585_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:586_bHA_aHA_dHA_iHA @atom:586_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:587_bNA_aNA_dNA_iNA @atom:587_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:588_bCW_aCW_dCW_iCW @atom:588_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:589_bCS_aCS_dCS_iCS @atom:589_bCS_aCS_dCS_iCS 0.070 3.550 - pair_coeff @atom:590_bCA_aCA_dCA_iCA @atom:590_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:591_bCA_aCA_dCA_iCA @atom:591_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:592_bCA_aCA_dCA_iCA @atom:592_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:593_bCA_aCA_dCA_iCA @atom:593_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:594_bCW_aCW_dCW_iCW @atom:594_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:595_bCS_aCS_dCS_iCS @atom:595_bCS_aCS_dCS_iCS 0.070 3.550 - pair_coeff @atom:596_bH~_aH~_dH~_iH~ @atom:596_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:597_bHA_aHA_dHA_iHA @atom:597_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:598_bHA_aHA_dHA_iHA @atom:598_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:599_bHA_aHA_dHA_iHA @atom:599_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:600_bHA_aHA_dHA_iHA @atom:600_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:601_bHA_aHA_dHA_iHA @atom:601_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:602_bHA_aHA_dHA_iHA @atom:602_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:603_bNC_aNC_dNC_iNC @atom:603_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:604_bCA_aCA_dCA_iCA @atom:604_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:605_bCA_aCA_dCA_iCA @atom:605_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:606_bCA_aCA_dCA_iCA @atom:606_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:607_bCA_aCA_dCA_iCA @atom:607_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:608_bCA_aCA_dCA_iCA @atom:608_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:609_bCA_aCA_dCA_iCA @atom:609_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:610_bCA_aCA_dCA_iCA @atom:610_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:611_bCA_aCA_dCA_iCA @atom:611_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:612_bCA_aCA_dCA_iCA @atom:612_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:613_bHA_aHA_dHA_iHA @atom:613_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:614_bHA_aHA_dHA_iHA @atom:614_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:615_bHA_aHA_dHA_iHA @atom:615_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:616_bHA_aHA_dHA_iHA @atom:616_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:617_bHA_aHA_dHA_iHA @atom:617_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:618_bHA_aHA_dHA_iHA @atom:618_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:619_bHA_aHA_dHA_iHA @atom:619_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:620_bNC_aNC_dNC_iNC @atom:620_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:621_bCQ_aCQ_dCQ_iCQ @atom:621_bCQ_aCQ_dCQ_iCQ 0.070 3.550 - pair_coeff @atom:622_bNC_aNC_dNC_iNC @atom:622_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:623_bCB_aCB_dCB_iCB @atom:623_bCB_aCB_dCB_iCB 0.070 3.550 - pair_coeff @atom:624_bCB_aCB_dCB_iCB @atom:624_bCB_aCB_dCB_iCB 0.070 3.550 - pair_coeff @atom:625_bCA_aCA_dCA_iCA @atom:625_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:626_bNB_aNB_dNB_iNB @atom:626_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:627_bCR_aCR_dCR_iCR @atom:627_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:628_bNA_aNA_dNA_iNA @atom:628_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:629_bHA_aHA_dHA_iHA @atom:629_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:630_bHA_aHA_dHA_iHA @atom:630_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:631_bHA_aHA_dHA_iHA @atom:631_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:632_bH~_aH~_dH~_iH~ @atom:632_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:633_bSA_aSA_dSA_iSA @atom:633_bSA_aSA_dSA_iSA 0.355 3.600 - pair_coeff @atom:634_bCR_aCR_dCR_iCR @atom:634_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:635_bNB_aNB_dNB_iNB @atom:635_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:636_bCV_aCV_dCV_iCV @atom:636_bCV_aCV_dCV_iCV 0.070 3.550 - pair_coeff @atom:637_bCW_aCW_dCW_iCW @atom:637_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:638_bHA_aHA_dHA_iHA @atom:638_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:639_bHA_aHA_dHA_iHA @atom:639_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:640_bHA_aHA_dHA_iHA @atom:640_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:641_bNC_aNC_dNC_iNC @atom:641_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:642_bCQ_aCQ_dCQ_iCQ @atom:642_bCQ_aCQ_dCQ_iCQ 0.070 3.550 - pair_coeff @atom:643_bHA_aHA_dHA_iHA @atom:643_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:644_bCA_aCA_dCA_iCA @atom:644_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:645_bCT_aCT_dCT_iCT @atom:645_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:646_bNC_aNC_dNC_iNC @atom:646_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:647_bCA_aCA_dCA_iCA @atom:647_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:648_bCA_aCA_dCA_iCA @atom:648_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:649_bCA_aCA_dCA_iCA @atom:649_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:650_bCA_aCA_dCA_iCA @atom:650_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:651_bCA_aCA_dCA_iCA @atom:651_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:652_bCA_aCA_dCA_iCA @atom:652_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:653_bHA_aHA_dHA_iHA @atom:653_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:654_bHA_aHA_dHA_iHA @atom:654_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:655_bHA_aHA_dHA_iHA @atom:655_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:656_bHA_aHA_dHA_iHA @atom:656_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:657_bNA_aNA_dNA_iNA @atom:657_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:658_bCR_aCR_dCR_iCR @atom:658_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:659_bNB_aNB_dNB_iNB @atom:659_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:660_bCV_aCV_dCV_iCV @atom:660_bCV_aCV_dCV_iCV 0.070 3.550 - pair_coeff @atom:661_bCW_aCW_dCW_iCW @atom:661_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:662_bCT_aCT_dCT_iCT @atom:662_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:663_bHA_aHA_dHA_iHA @atom:663_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:664_bHA_aHA_dHA_iHA @atom:664_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:665_bHA_aHA_dHA_iHA @atom:665_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:666_bHC_aHC_dHC_iHC @atom:666_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:667_bCT_aCT_dCT_iCT @atom:667_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:668_bCT_aCT_dCT_iCT @atom:668_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:669_bCT_aCT_dCT_iCT @atom:669_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:670_bCT_aCT_dCT_iCT @atom:670_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:671_bCT_aCT_dCT_iCT @atom:671_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:672_bCT_aCT_dCT_iCT @atom:672_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:673_bCT_aCT_dCT_iCT @atom:673_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:674_bCT_aCT_dCT_iCT @atom:674_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:675_bCT_aCT_dCT_iCT @atom:675_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:676_bCT_aCT_dCT_iCT @atom:676_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:677_bCT_aCT_dCT_iCT @atom:677_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:678_bCT_aCT_dCT_iCT @atom:678_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:679_bCT_aCT_dCT_iCT @atom:679_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:680_bCT_aCT_dCT_iCT @atom:680_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:681_bCT_aCT_dCT_iCT @atom:681_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:682_bSH_aSH_dSH_iSH @atom:682_bSH_aSH_dSH_iSH 0.425 3.600 - pair_coeff @atom:683_bHS_aHS_dHS_iHS @atom:683_bHS_aHS_dHS_iHS 0.0 0.0 - pair_coeff @atom:684_bCA_aCA_dCA_iCA @atom:684_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:685_bC^_aC^_dC^_iC^ @atom:685_bC^_aC^_dC^_iC^ 0.105 3.750 - pair_coeff @atom:686_bN^_aN^_dN^_iN^ @atom:686_bN^_aN^_dN^_iN^ 0.170 3.250 - pair_coeff @atom:687_bCY_aCY_dCY_iCY @atom:687_bCY_aCY_dCY_iCY 0.066 3.500 - pair_coeff @atom:688_bCY_aCY_dCY_iCY @atom:688_bCY_aCY_dCY_iCY 0.066 3.500 - pair_coeff @atom:689_bCT_aCT_dCT_iCT @atom:689_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:690_bC!_aC!_dC!_iC! @atom:690_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:691_bC!_aC!_dC!_iC! @atom:691_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:692_bC!_aC!_dC!_iC! @atom:692_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:693_bC!_aC!_dC!_iC! @atom:693_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:694_bC!_aC!_dC!_iC! @atom:694_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:695_bC!_aC!_dC!_iC! @atom:695_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:696_bS~_aS~_dS~_iS~ @atom:696_bS~_aS~_dS~_iS~ 0.355 3.600 - pair_coeff @atom:697_bAc_aAc_dAc_iAc @atom:697_bAc_aAc_dAc_iAc 0.054 3.473 - pair_coeff @atom:698_bTh_aTh_dTh_iTh @atom:698_bTh_aTh_dTh_iTh 0.050 3.300 - pair_coeff @atom:699_bAm_aAm_dAm_iAm @atom:699_bAm_aAm_dAm_iAm 0.050 3.300 - pair_coeff @atom:700_bC+_aC+_dC+_iC+ @atom:700_bC+_aC+_dC+_iC+ 0.076 3.550 - pair_coeff @atom:701_bCT_aCT_dCT_iCT @atom:701_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:702_bHC_aHC_dHC_iHC @atom:702_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:703_bLa_aLa_dLa_iLa @atom:703_bLa_aLa_dLa_iLa 0.060 3.750 - pair_coeff @atom:704_bNd_aNd_dNd_iNd @atom:704_bNd_aNd_dNd_iNd 0.054 3.473 - pair_coeff @atom:705_bEu_aEu_dEu_iEu @atom:705_bEu_aEu_dEu_iEu 0.050 3.300 - pair_coeff @atom:706_bGd_aGd_dGd_iGd @atom:706_bGd_aGd_dGd_iGd 0.050 3.300 - pair_coeff @atom:707_bYb_aYb_dYb_iYb @atom:707_bYb_aYb_dYb_iYb 0.040 2.950 - pair_coeff @atom:708_bCM_aCM_dCM_iCM @atom:708_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:709_bCl_aCl_dCl_iCl @atom:709_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:710_bHC_aHC_dHC_iHC @atom:710_bHC_aHC_dHC_iHC 0.030 2.420 - pair_coeff @atom:711_bCY_aCY_dCY_iCY @atom:711_bCY_aCY_dCY_iCY 0.088 3.430 - pair_coeff @atom:712_bCY_aCY_dCY_iCY @atom:712_bCY_aCY_dCY_iCY 0.088 3.430 - pair_coeff @atom:713_bCY_aCY_dCY_iCY @atom:713_bCY_aCY_dCY_iCY 0.088 3.430 - pair_coeff @atom:714_bCY_aCY_dCY_iCY @atom:714_bCY_aCY_dCY_iCY 0.077 3.470 - pair_coeff @atom:715_bCY_aCY_dCY_iCY @atom:715_bCY_aCY_dCY_iCY 0.077 3.470 - pair_coeff @atom:716_bCY_aCY_dCY_iCY @atom:716_bCY_aCY_dCY_iCY 0.077 3.470 - pair_coeff @atom:718_bCA_aCA_dCA_iCA @atom:718_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:719_bF~_aF~_dF~_iF~ @atom:719_bF~_aF~_dF~_iF~ 0.061 2.850 - pair_coeff @atom:720_bCA_aCA_dCA_iCA @atom:720_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:721_bF~_aF~_dF~_iF~ @atom:721_bF~_aF~_dF~_iF~ 0.061 2.850 - pair_coeff @atom:722_bBr_aBr_dBr_iBr @atom:722_bBr_aBr_dBr_iBr 0.470 3.470 - pair_coeff @atom:723_bC2_aC2_dC2_iC2 @atom:723_bC2_aC2_dC2_iC2 0.118 3.905 - pair_coeff @atom:724_bCA_aCA_dCA_iCA @atom:724_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:725_bCT_aCT_dCT_iCT @atom:725_bCT_aCT_dCT_iCT 0.062 3.250 - pair_coeff @atom:726_bF~_aF~_dF~_iF~ @atom:726_bF~_aF~_dF~_iF~ 0.061 2.940 - pair_coeff @atom:727_bCA_aCA_dCA_iCA @atom:727_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:728_bF~_aF~_dF~_iF~ @atom:728_bF~_aF~_dF~_iF~ 0.061 2.850 - pair_coeff @atom:729_bCA_aCA_dCA_iCA @atom:729_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:730_bBr_aBr_dBr_iBr @atom:730_bBr_aBr_dBr_iBr 0.450 3.470 - pair_coeff @atom:731_bCA_aCA_dCA_iCA @atom:731_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:732_bI~_aI~_dI~_iI~ @atom:732_bI~_aI~_dI~_iI~ 0.580 3.800 - pair_coeff @atom:733_bCY_aCY_dCY_iCY @atom:733_bCY_aCY_dCY_iCY 0.066 3.500 - pair_coeff @atom:734_bSH_aSH_dSH_iSH @atom:734_bSH_aSH_dSH_iSH 0.425 3.600 - pair_coeff @atom:735_bCA_aCA_dCA_iCA @atom:735_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:736_bCA_aCA_dCA_iCA @atom:736_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:737_bCA_aCA_dCA_iCA @atom:737_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:738_bCA_aCA_dCA_iCA @atom:738_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:739_bCA_aCA_dCA_iCA @atom:739_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:740_bHA_aHA_dHA_iHA @atom:740_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:741_bHA_aHA_dHA_iHA @atom:741_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:742_bCA_aCA_dCA_iCA @atom:742_bCA_aCA_dCA_iCA 0.050 3.550 - pair_coeff @atom:743_bN2_aN2_dN2_iN2 @atom:743_bN2_aN2_dN2_iN2 0.170 3.250 - pair_coeff @atom:744_bH~_aH~_dH~_iH~ @atom:744_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:745_bH~_aH~_dH~_iH~ @atom:745_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:746_bHA_aHA_dHA_iHA @atom:746_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:747_bCT_aCT_dCT_iCT @atom:747_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:748_bCT_aCT_dCT_iCT @atom:748_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:749_bNY_aNY_dNY_iNY @atom:749_bNY_aNY_dNY_iNY 0.17 3.25 - pair_coeff @atom:750_bNC_aNC_dNC_iNC @atom:750_bNC_aNC_dNC_iNC 0.17 3.25 - pair_coeff @atom:751_bNY_aNY_dNY_iNY @atom:751_bNY_aNY_dNY_iNY 0.17 3.25 - pair_coeff @atom:752_bCA_aCA_dCA_iCA @atom:752_bCA_aCA_dCA_iCA 0.050 3.550 - pair_coeff @atom:753_bNZ_aNZ_dNZ_iNZ @atom:753_bNZ_aNZ_dNZ_iNZ 0.170 3.200 - pair_coeff @atom:754_bCZ_aCZ_dCZ_iCZ @atom:754_bCZ_aCZ_dCZ_iCZ 0.066 3.300 - pair_coeff @atom:755_bCT_aCT_dCT_iCT @atom:755_bCT_aCT_dCT_iCT 0.066 3.300 - pair_coeff @atom:756_bCT_aCT_dCT_iCT @atom:756_bCT_aCT_dCT_iCT 0.066 3.300 - pair_coeff @atom:757_bCT_aCT_dCT_iCT @atom:757_bCT_aCT_dCT_iCT 0.066 3.300 - pair_coeff @atom:758_bCT_aCT_dCT_iCT @atom:758_bCT_aCT_dCT_iCT 0.066 3.300 - pair_coeff @atom:759_bHC_aHC_dHC_iHC @atom:759_bHC_aHC_dHC_iHC 0.015 2.500 - pair_coeff @atom:760_bNO_aNO_dNO_iNO @atom:760_bNO_aNO_dNO_iNO 0.12 3.25 - pair_coeff @atom:761_bON_aON_dON_iON @atom:761_bON_aON_dON_iON 0.17 2.96 - pair_coeff @atom:762_bCT_aCT_dCT_iCT @atom:762_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:763_bHC_aHC_dHC_iHC @atom:763_bHC_aHC_dHC_iHC 0.015 2.500 - pair_coeff @atom:764_bCT_aCT_dCT_iCT @atom:764_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:765_bCT_aCT_dCT_iCT @atom:765_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:766_bCT_aCT_dCT_iCT @atom:766_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:767_bNO_aNO_dNO_iNO @atom:767_bNO_aNO_dNO_iNO 0.12 3.25 - pair_coeff @atom:768_bCA_aCA_dCA_iCA @atom:768_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:769_bCT_aCT_dCT_iCT @atom:769_bCT_aCT_dCT_iCT 0.066 3.300 - pair_coeff @atom:770_bNC_aNC_dNC_iNC @atom:770_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:771_bO~_aO~_dO~_iO~ @atom:771_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:772_bC~_aC~_dC~_iC~ @atom:772_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:773_bOS_aOS_dOS_iOS @atom:773_bOS_aOS_dOS_iOS 0.170 3.000 - pair_coeff @atom:774_bCT_aCT_dCT_iCT @atom:774_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:775_bCT_aCT_dCT_iCT @atom:775_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:776_bCT_aCT_dCT_iCT @atom:776_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:777_bHC_aHC_dHC_iHC @atom:777_bHC_aHC_dHC_iHC 0.015 2.420 - pair_coeff @atom:778_bHC_aHC_dHC_iHC @atom:778_bHC_aHC_dHC_iHC 0.015 2.420 - pair_coeff @atom:779_bHC_aHC_dHC_iHC @atom:779_bHC_aHC_dHC_iHC 0.015 2.420 - pair_coeff @atom:780_bOS_aOS_dOS_iOS @atom:780_bOS_aOS_dOS_iOS 0.140 2.90 - pair_coeff @atom:781_bP+_aP+_dP+_iP+ @atom:781_bP+_aP+_dP+_iP+ 0.200 3.740 - pair_coeff @atom:782_bCT_aCT_dCT_iCT @atom:782_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:783_bCT_aCT_dCT_iCT @atom:783_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:784_bHC_aHC_dHC_iHC @atom:784_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:785_bP~_aP~_dP~_iP~ @atom:785_bP~_aP~_dP~_iP~ 0.200 3.740 - pair_coeff @atom:786_bF~_aF~_dF~_iF~ @atom:786_bF~_aF~_dF~_iF~ 0.061 3.1181 - pair_coeff @atom:787_bN~_aN~_dN~_iN~ @atom:787_bN~_aN~_dN~_iN~ 0.170 3.150 - pair_coeff @atom:788_bO~_aO~_dO~_iO~ @atom:788_bO~_aO~_dO~_iO~ 0.210 2.860 - pair_coeff @atom:789_bCT_aCT_dCT_iCT @atom:789_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:790_bCA_aCA_dCA_iCA @atom:790_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:791_bCF_aCF_dCF_iCF @atom:791_bCF_aCF_dCF_iCF 0.062 3.250 - pair_coeff @atom:792_bF~_aF~_dF~_iF~ @atom:792_bF~_aF~_dF~_iF~ 0.061 2.940 - pair_coeff @atom:793_bCA_aCA_dCA_iCA @atom:793_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:794_bHC_aHC_dHC_iHC @atom:794_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:798_bCT_aCT_dCT_iCT @atom:798_bCT_aCT_dCT_iCT 0.060 3.570 - pair_coeff @atom:799_bHC_aHC_dHC_iHC @atom:799_bHC_aHC_dHC_iHC 0.026 2.480 - pair_coeff @atom:900_bNT_aNT_dNT_iNT @atom:900_bNT_aNT_dNT_iNT 0.170 3.300 - pair_coeff @atom:901_bNT_aNT_dNT_iNT @atom:901_bNT_aNT_dNT_iNT 0.170 3.300 - pair_coeff @atom:902_bNT_aNT_dNT_iNT @atom:902_bNT_aNT_dNT_iNT 0.170 3.300 - pair_coeff @atom:903_bCT_aCT_dCT_iCT @atom:903_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:904_bCT_aCT_dCT_iCT @atom:904_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:905_bCT_aCT_dCT_iCT @atom:905_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:906_bCT_aCT_dCT_iCT @atom:906_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:907_bCT_aCT_dCT_iCT @atom:907_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:908_bCT_aCT_dCT_iCT @atom:908_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:909_bH~_aH~_dH~_iH~ @atom:909_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:910_bH~_aH~_dH~_iH~ @atom:910_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:911_bHC_aHC_dHC_iHC @atom:911_bHC_aHC_dHC_iHC 0.015 2.500 - pair_coeff @atom:912_bCT_aCT_dCT_iCT @atom:912_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:913_bCT_aCT_dCT_iCT @atom:913_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:914_bCT_aCT_dCT_iCT @atom:914_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:915_bCT_aCT_dCT_iCT @atom:915_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:916_bCA_aCA_dCA_iCA @atom:916_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:917_bCA_aCA_dCA_iCA @atom:917_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:918_bCA_aCA_dCA_iCA @atom:918_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:919_bCT_aCT_dCT_iCT @atom:919_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:920_bCT_aCT_dCT_iCT @atom:920_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:921_bCT_aCT_dCT_iCT @atom:921_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:922_bCT_aCT_dCT_iCT @atom:922_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:923_bCT_aCT_dCT_iCT @atom:923_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:924_bCT_aCT_dCT_iCT @atom:924_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:925_bCZ_aCZ_dCZ_iCZ @atom:925_bCZ_aCZ_dCZ_iCZ 0.110 3.500 - pair_coeff @atom:926_bHC_aHC_dHC_iHC @atom:926_bHC_aHC_dHC_iHC 0.015 2.420 - pair_coeff @atom:927_bCT_aCT_dCT_iCT @atom:927_bCT_aCT_dCT_iCT 0.066 3.550 - pair_coeff @atom:928_bCT_aCT_dCT_iCT @atom:928_bCT_aCT_dCT_iCT 0.066 3.510 - pair_coeff @atom:929_bCT_aCT_dCT_iCT @atom:929_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:930_bCT_aCT_dCT_iCT @atom:930_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:931_bCO_aCO_dCO_iCO @atom:931_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:932_bCO_aCO_dCO_iCO @atom:932_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:933_bCO_aCO_dCO_iCO @atom:933_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:934_bOH_aOH_dOH_iOH @atom:934_bOH_aOH_dOH_iOH 0.170 3.120 - pair_coeff @atom:935_bHO_aHO_dHO_iHO @atom:935_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:936_bN§_aN§_dN§_iN§ @atom:936_bN§_aN§_dN§_iN§ 0.17 3.25 - pair_coeff @atom:937_bN§_aN§_dN§_iN§ @atom:937_bN§_aN§_dN§_iN§ 0.17 3.25 - pair_coeff @atom:938_bN§_aN§_dN§_iN§ @atom:938_bN§_aN§_dN§_iN§ 0.17 3.25 - pair_coeff @atom:939_bCZ_aCZ_dCZ_iCZ @atom:939_bCZ_aCZ_dCZ_iCZ 0.210 3.300 - pair_coeff @atom:940_bN3_aN3_dN3_iN3 @atom:940_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:941_bH3_aH3_dH3_iH3 @atom:941_bH3_aH3_dH3_iH3 0.0 0.0 - pair_coeff @atom:942_bCT_aCT_dCT_iCT @atom:942_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:943_bCT_aCT_dCT_iCT @atom:943_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:944_bCT_aCT_dCT_iCT @atom:944_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:945_bCT_aCT_dCT_iCT @atom:945_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:946_bCW_aCW_dCW_iCW @atom:946_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:947_bCS_aCS_dCS_iCS @atom:947_bCS_aCS_dCS_iCS 0.076 3.550 - pair_coeff @atom:948_bC!_aC!_dC!_iC! @atom:948_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:949_bC!_aC!_dC!_iC! @atom:949_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:950_bHC_aHC_dHC_iHC @atom:950_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:951_bCT_aCT_dCT_iCT @atom:951_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:952_bC~_aC~_dC~_iC~ @atom:952_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:953_bN3_aN3_dN3_iN3 @atom:953_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:954_bO2_aO2_dO2_iO2 @atom:954_bO2_aO2_dO2_iO2 0.210 2.960 - pair_coeff @atom:955_bH3_aH3_dH3_iH3 @atom:955_bH3_aH3_dH3_iH3 0.0 0.0 - pair_coeff @atom:956_bF~_aF~_dF~_iF~ @atom:956_bF~_aF~_dF~_iF~ 0.061 2.940 - pair_coeff @atom:957_bCT_aCT_dCT_iCT @atom:957_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:958_bHC_aHC_dHC_iHC @atom:958_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:959_bCT_aCT_dCT_iCT @atom:959_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:960_bCT_aCT_dCT_iCT @atom:960_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:961_bCF_aCF_dCF_iCF @atom:961_bCF_aCF_dCF_iCF 0.066 3.500 - pair_coeff @atom:962_bCF_aCF_dCF_iCF @atom:962_bCF_aCF_dCF_iCF 0.066 3.500 - pair_coeff @atom:963_bCF_aCF_dCF_iCF @atom:963_bCF_aCF_dCF_iCF 0.066 3.500 - pair_coeff @atom:964_bCF_aCF_dCF_iCF @atom:964_bCF_aCF_dCF_iCF 0.097 3.500 - pair_coeff @atom:965_bF~_aF~_dF~_iF~ @atom:965_bF~_aF~_dF~_iF~ 0.053 2.950 - pair_coeff @atom:966_bCT_aCT_dCT_iCT @atom:966_bCT_aCT_dCT_iCT 0.062 3.250 - pair_coeff @atom:967_bHC_aHC_dHC_iHC @atom:967_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:968_bCT_aCT_dCT_iCT @atom:968_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:969_bCT_aCT_dCT_iCT @atom:969_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:970_bCl_aCl_dCl_iCl @atom:970_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:971_bCT_aCT_dCT_iCT @atom:971_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:972_bHC_aHC_dHC_iHC @atom:972_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:973_bCT_aCT_dCT_iCT @atom:973_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:974_bCT_aCT_dCT_iCT @atom:974_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:975_bBr_aBr_dBr_iBr @atom:975_bBr_aBr_dBr_iBr 0.470 3.470 - pair_coeff @atom:976_bCT_aCT_dCT_iCT @atom:976_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:977_bHC_aHC_dHC_iHC @atom:977_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:978_bCT_aCT_dCT_iCT @atom:978_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:979_bCT_aCT_dCT_iCT @atom:979_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:980_bF~_aF~_dF~_iF~ @atom:980_bF~_aF~_dF~_iF~ 0.061 2.940 - pair_coeff @atom:981_bCl_aCl_dCl_iCl @atom:981_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:982_bBr_aBr_dBr_iBr @atom:982_bBr_aBr_dBr_iBr 0.470 3.470 - pair_coeff @atom:983_bCA_aCA_dCA_iCA @atom:983_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:984_bOS_aOS_dOS_iOS @atom:984_bOS_aOS_dOS_iOS 0.140 2.900 - pair_coeff @atom:985_bCT_aCT_dCT_iCT @atom:985_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:986_bF~_aF~_dF~_iF~ @atom:986_bF~_aF~_dF~_iF~ 0.060 2.900 - pair_coeff @atom:987_bN~_aN~_dN~_iN~ @atom:987_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:988_bCA_aCA_dCA_iCA @atom:988_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:989_bCT_aCT_dCT_iCT @atom:989_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:990_bC~_aC~_dC~_iC~ @atom:990_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:991_bC~_aC~_dC~_iC~ @atom:991_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:992_bO~_aO~_dO~_iO~ @atom:992_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:993_bN~_aN~_dN~_iN~ @atom:993_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:994_bH~_aH~_dH~_iH~ @atom:994_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:995_bOH_aOH_dOH_iOH @atom:995_bOH_aOH_dOH_iOH 0.170 3.120 - pair_coeff @atom:996_bHO_aHO_dHO_iHO @atom:996_bHO_aHO_dHO_iHO 0.000 0.000 - pair_coeff @atom:997_bCT_aCT_dCT_iCT @atom:997_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:998_bCT_aCT_dCT_iCT @atom:998_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1000_bC!_aC!_dC!_iC! @atom:1000_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:1001_bC!_aC!_dC!_iC! @atom:1001_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:1002_bC!_aC!_dC!_iC! @atom:1002_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:1003_bC!_aC!_dC!_iC! @atom:1003_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:1004_bCA_aCA_dCA_iCA @atom:1004_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1005_bZn_aZn_dZn_iZn @atom:1005_bZn_aZn_dZn_iZn 0.0125 1.960 - pair_coeff @atom:1006_bXC_aXC_dXC_iXC @atom:1006_bXC_aXC_dXC_iXC 0.0 0.0 - pair_coeff @atom:1007_bXB_aXB_dXB_iXB @atom:1007_bXB_aXB_dXB_iXB 0.0 0.0 - pair_coeff @atom:1008_bXI_aXI_dXI_iXI @atom:1008_bXI_aXI_dXI_iXI 0.0 0.0 - pair_coeff @atom:1009_bCA_aCA_dCA_iCA @atom:1009_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1010_bCl_aCl_dCl_iCl @atom:1010_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:1011_bCT_aCT_dCT_iCT @atom:1011_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1012_bCT_aCT_dCT_iCT @atom:1012_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1013_bCT_aCT_dCT_iCT @atom:1013_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1014_bI~_aI~_dI~_iI~ @atom:1014_bI~_aI~_dI~_iI~ 0.600 3.750 - pair_coeff @atom:1015_bHC_aHC_dHC_iHC @atom:1015_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:1016_bCA_aCA_dCA_iCA @atom:1016_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1017_bBr_aBr_dBr_iBr @atom:1017_bBr_aBr_dBr_iBr 0.470 3.470 - pair_coeff @atom:1018_bCA_aCA_dCA_iCA @atom:1018_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1019_bI~_aI~_dI~_iI~ @atom:1019_bI~_aI~_dI~_iI~ 0.600 3.750 - pair_coeff @atom:1021_bN~_aN~_dN~_iN~ @atom:1021_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:1022_bCA_aCA_dCA_iCA @atom:1022_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1025_bO^_aO^_dO^_iO^ @atom:1025_bO^_aO^_dO^_iO^ 0.140 2.900 - pair_coeff @atom:1026_bCY_aCY_dCY_iCY @atom:1026_bCY_aCY_dCY_iCY 0.066 3.500 - pair_coeff @atom:1027_bCY_aCY_dCY_iCY @atom:1027_bCY_aCY_dCY_iCY 0.066 3.500 - pair_coeff @atom:1028_bCY_aCY_dCY_iCY @atom:1028_bCY_aCY_dCY_iCY 0.066 3.500 - pair_coeff @atom:1029_bHC_aHC_dHC_iHC @atom:1029_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:1032_bCA_aCA_dCA_iCA @atom:1032_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1033_bN~_aN~_dN~_iN~ @atom:1033_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:1034_bCA_aCA_dCA_iCA @atom:1034_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1035_bC~_aC~_dC~_iC~ @atom:1035_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:1036_bO~_aO~_dO~_iO~ @atom:1036_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:1037_bNM_aNM_dNM_iNM @atom:1037_bNM_aNM_dNM_iNM 0.170 3.250 - pair_coeff @atom:1038_bCT_aCT_dCT_iCT @atom:1038_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1039_bCT_aCT_dCT_iCT @atom:1039_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1040_bCT_aCT_dCT_iCT @atom:1040_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1041_bCT_aCT_dCT_iCT @atom:1041_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1042_bHC_aHC_dHC_iHC @atom:1042_bHC_aHC_dHC_iHC 0.015 2.420 - pair_coeff @atom:1043_bC~_aC~_dC~_iC~ @atom:1043_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:1044_bO~_aO~_dO~_iO~ @atom:1044_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:1045_bHC_aHC_dHC_iHC @atom:1045_bHC_aHC_dHC_iHC 0.015 2.420 - pair_coeff @atom:1049_bCT_aCT_dCT_iCT @atom:1049_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1050_bCT_aCT_dCT_iCT @atom:1050_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1051_bCT_aCT_dCT_iCT @atom:1051_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1052_bCT_aCT_dCT_iCT @atom:1052_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1053_bCT_aCT_dCT_iCT @atom:1053_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1054_bCT_aCT_dCT_iCT @atom:1054_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1055_bCT_aCT_dCT_iCT @atom:1055_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1056_bCT_aCT_dCT_iCT @atom:1056_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1057_bCT_aCT_dCT_iCT @atom:1057_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1058_bCT_aCT_dCT_iCT @atom:1058_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1060_bSi_aSi_dSi_iSi @atom:1060_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1061_bSi_aSi_dSi_iSi @atom:1061_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1062_bSi_aSi_dSi_iSi @atom:1062_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1063_bSi_aSi_dSi_iSi @atom:1063_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1064_bH~_aH~_dH~_iH~ @atom:1064_bH~_aH~_dH~_iH~ 0.03 2.50 - pair_coeff @atom:1065_bCT_aCT_dCT_iCT @atom:1065_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1066_bCT_aCT_dCT_iCT @atom:1066_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1067_bCT_aCT_dCT_iCT @atom:1067_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1068_bCT_aCT_dCT_iCT @atom:1068_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1069_bCA_aCA_dCA_iCA @atom:1069_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:1070_bSi_aSi_dSi_iSi @atom:1070_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1071_bSi_aSi_dSi_iSi @atom:1071_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1072_bSi_aSi_dSi_iSi @atom:1072_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1073_bOH_aOH_dOH_iOH @atom:1073_bOH_aOH_dOH_iOH 0.17 3.12 - pair_coeff @atom:1074_bHO_aHO_dHO_iHO @atom:1074_bHO_aHO_dHO_iHO 0.00 0.00 - pair_coeff @atom:1075_bSi_aSi_dSi_iSi @atom:1075_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1076_bSi_aSi_dSi_iSi @atom:1076_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1077_bSi_aSi_dSi_iSi @atom:1077_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1078_bOS_aOS_dOS_iOS @atom:1078_bOS_aOS_dOS_iOS 0.14 2.90 - pair_coeff @atom:1079_bSi_aSi_dSi_iSi @atom:1079_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1080_bSi_aSi_dSi_iSi @atom:1080_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1081_bSi_aSi_dSi_iSi @atom:1081_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1082_bSi_aSi_dSi_iSi @atom:1082_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1083_bSi_aSi_dSi_iSi @atom:1083_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1084_bSi_aSi_dSi_iSi @atom:1084_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1096_bCA_aCA_dCA_iCA @atom:1096_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:1097_bHA_aHA_dHA_iHA @atom:1097_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:1098_bCA_aCA_dCA_iCA @atom:1098_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:1099_bHA_aHA_dHA_iHA @atom:1099_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:1100_bF~_aF~_dF~_iF~ @atom:1100_bF~_aF~_dF~_iF~ 0.72000 3.08 - pair_coeff @atom:1101_bCl_aCl_dCl_iCl @atom:1101_bCl_aCl_dCl_iCl 0.11779 4.18 - pair_coeff @atom:1102_bBr_aBr_dBr_iBr @atom:1102_bBr_aBr_dBr_iBr 0.09000 4.51 - pair_coeff @atom:1103_bI~_aI~_dI~_iI~ @atom:1103_bI~_aI~_dI~_iI~ 0.07000 5.15 - pair_coeff @atom:1106_bLi_aLi_dLi_iLi @atom:1106_bLi_aLi_dLi_iLi 0.018279 2.70 - pair_coeff @atom:1107_bNa_aNa_dNa_iNa @atom:1107_bNa_aNa_dNa_iNa 0.002772 3.35 - pair_coeff @atom:1108_bK~_aK~_dK~_iK~ @atom:1108_bK~_aK~_dK~_iK~ 0.000328 4.06 - pair_coeff @atom:1109_bRb_aRb_dRb_iRb @atom:1109_bRb_aRb_dRb_iRb 0.000171 4.32 - pair_coeff @atom:1110_bCs_aCs_dCs_iCs @atom:1110_bCs_aCs_dCs_iCs 0.000081 4.82 - pair_coeff @atom:1111_bMg_aMg_dMg_iMg @atom:1111_bMg_aMg_dMg_iMg 0.875044 2.91 - pair_coeff @atom:1112_bCa_aCa_dCa_iCa @atom:1112_bCa_aCa_dCa_iCa 0.449657 3.47 - pair_coeff @atom:1113_bSr_aSr_dSr_iSr @atom:1113_bSr_aSr_dSr_iSr 0.118226 3.82 - pair_coeff @atom:1114_bBa_aBa_dBa_iBa @atom:1114_bBa_aBa_dBa_iBa 0.047096 4.18 - pair_coeff @atom:1120_bCT_aCT_dCT_iCT @atom:1120_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1121_bCT_aCT_dCT_iCT @atom:1121_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1122_bCT_aCT_dCT_iCT @atom:1122_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1123_bCT_aCT_dCT_iCT @atom:1123_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1124_bHC_aHC_dHC_iHC @atom:1124_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:1125_bN3_aN3_dN3_iN3 @atom:1125_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:1126_bCA_aCA_dCA_iCA @atom:1126_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1127_bN3_aN3_dN3_iN3 @atom:1127_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:1128_bCA_aCA_dCA_iCA @atom:1128_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1151_bC|_aC|_dC|_iC| @atom:1151_bC|_aC|_dC|_iC| 0.076 3.550 - pair_coeff @atom:1152_bC|_aC|_dC|_iC| @atom:1152_bC|_aC|_dC|_iC| 0.076 3.550 - pair_coeff @atom:1153_bHC_aHC_dHC_iHC @atom:1153_bHC_aHC_dHC_iHC 0.030 2.420 - pair_coeff @atom:1154_bCM_aCM_dCM_iCM @atom:1154_bCM_aCM_dCM_iCM 0.086 3.300 - pair_coeff @atom:1155_bCM_aCM_dCM_iCM @atom:1155_bCM_aCM_dCM_iCM 0.086 3.300 - pair_coeff @atom:1156_bCM_aCM_dCM_iCM @atom:1156_bCM_aCM_dCM_iCM 0.086 3.300 - pair_coeff @atom:1157_bC°_aC°_dC°_iC° @atom:1157_bC°_aC°_dC°_iC° 0.086 3.300 - pair_coeff @atom:1158_bC°_aC°_dC°_iC° @atom:1158_bC°_aC°_dC°_iC° 0.086 3.300 - pair_coeff @atom:1159_bO~_aO~_dO~_iO~ @atom:1159_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:1160_bC°_aC°_dC°_iC° @atom:1160_bC°_aC°_dC°_iC° 0.06762 2.620 - pair_coeff @atom:1161_bO~_aO~_dO~_iO~ @atom:1161_bO~_aO~_dO~_iO~ 0.188814 2.930 - pair_coeff @atom:1200_bCT_aCT_dCT_iCT @atom:1200_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1233_bSA_aSA_dSA_iSA @atom:1233_bSA_aSA_dSA_iSA 0.355 3.600 - pair_coeff @atom:1234_bCR_aCR_dCR_iCR @atom:1234_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:1235_bNB_aNB_dNB_iNB @atom:1235_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:1236_bCV_aCV_dCV_iCV @atom:1236_bCV_aCV_dCV_iCV 0.070 3.550 - pair_coeff @atom:1237_bCW_aCW_dCW_iCW @atom:1237_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:1239_bHA_aHA_dHA_iHA @atom:1239_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:1240_bHA_aHA_dHA_iHA @atom:1240_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:1260_bCT_aCT_dCT_iCT @atom:1260_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1261_bCT_aCT_dCT_iCT @atom:1261_bCT_aCT_dCT_iCT 0.062 3.250 - pair_coeff @atom:1262_bOH_aOH_dOH_iOH @atom:1262_bOH_aOH_dOH_iOH 0.170 3.070 - pair_coeff @atom:1263_bHO_aHO_dHO_iHO @atom:1263_bHO_aHO_dHO_iHO 0.000 0.00 - pair_coeff @atom:1264_bF~_aF~_dF~_iF~ @atom:1264_bF~_aF~_dF~_iF~ 0.061 2.940 - pair_coeff @atom:1265_bHC_aHC_dHC_iHC @atom:1265_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:1268_bCY_aCY_dCY_iCY @atom:1268_bCY_aCY_dCY_iCY 0.088 3.430 - pair_coeff @atom:1269_bCM_aCM_dCM_iCM @atom:1269_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:1270_bCY_aCY_dCY_iCY @atom:1270_bCY_aCY_dCY_iCY 0.088 3.430 - pair_coeff @atom:1271_bCZ_aCZ_dCZ_iCZ @atom:1271_bCZ_aCZ_dCZ_iCZ 0.110 3.500 - pair_coeff @atom:9999_btipO_atipO_dtipO_itipO @atom:9999_btipO_atipO_dtipO_itipO 0.102 3.188 - pair_coeff @atom:9998_btipH_atipH_dtipH_itipH @atom:9998_btipH_atipH_dtipH_itipH 0.0 0.0 - pair_coeff @atom:9997_btipO_atipO_dtipO_itipO @atom:9997_btipO_atipO_dtipO_itipO 0.16275 3.16435 - pair_coeff @atom:9996_btipH_atipH_dtipH_itipH @atom:9996_btipH_atipH_dtipH_itipH 0.0 0.0 - pair_coeff @atom:9995_btipM_atipM_dtipM_itipM @atom:9995_btipM_atipM_dtipM_itipM 0.0 1.0 - pair_coeff @atom:9994_btipO_atipO_dtipO_itipO @atom:9994_btipO_atipO_dtipO_itipO 0.1780 3.0970 - pair_coeff @atom:9993_btipH_atipH_dtipH_itipH @atom:9993_btipH_atipH_dtipH_itipH 0.0 1.0 - pair_coeff @atom:9992_btipL_atipL_dtipL_itipL @atom:9992_btipL_atipL_dtipL_itipL 0.0 1.0 - pair_coeff @atom:9991_bspcO_aspcO_dspcO_ispcO @atom:9991_bspcO_aspcO_dspcO_ispcO 0.1553 3.166 - pair_coeff @atom:9989_bspcO_aspcO_dspcO_ispcO @atom:9989_bspcO_aspcO_dspcO_ispcO 0.1553 3.166 - pair_coeff @atom:9990_bspcH_aspcH_dspcH_ispcH @atom:9990_bspcH_aspcH_dspcH_ispcH 0.0 0.0 - pair_coeff @atom:9988_bspcH_aspcH_dspcH_ispcH @atom:9988_bspcH_aspcH_dspcH_ispcH 0.0 0.0 - pair_coeff @atom:9987_bopcO_aopcO_dopcO_iopcO @atom:9987_bopcO_aopcO_dopcO_iopcO 0.21280 3.166552 - pair_coeff @atom:9986_bopcH_aopcH_dopcH_iopcH @atom:9986_bopcH_aopcH_dopcH_iopcH 0.0 0.0 - pair_coeff @atom:9985_bopcE_aopcE_dopcE_iopcE @atom:9985_bopcE_aopcE_dopcE_iopcE 0.0 1.781797 - } # (end of pair_coeffs) - - - - - # NOTE: all bonded interaction name can't have '*' or '?' characters, so in each - # bonded sections such characters will be replaced with another character - # that, at the time of writing, is not used for atom types (* -> £, ? -> €). - - - - # ------- Bond Interactions: ------- - # https://docs.lammps.org/bond_harmonic.html - # Syntax: - # bond_coeff BondTypeName parameters... - - - write_once("In Settings") { - bond_coeff @bond:C£_C2 317. 1.495 # TRP(OL) - bond_coeff @bond:C£_CB 388. 1.459 # TRP - bond_coeff @bond:C£_CC 546. 1.352 # TRP - bond_coeff @bond:C£_CG 546. 1.352 # TRP - bond_coeff @bond:C£_CT 317. 1.495 # TRP(OL) - bond_coeff @bond:C£_CW 546. 1.352 # TRP - bond_coeff @bond:C£_HC 340. 1.08 # - bond_coeff @bond:B~_OS 320. 1.486 # wlj temp borate B3LYP - bond_coeff @bond:C!_C! 385. 1.460 # wlj - bond_coeff @bond:C!_C= 385. 1.38 # MKD MP2(full)/6-311G(d,p) - bond_coeff @bond:C!_CM 385. 1.460 # wlj - bond_coeff @bond:C!_CR 385. 1.460 # wlj - bond_coeff @bond:C!_CS 385. 1.460 # wlj - bond_coeff @bond:C!_CU 385. 1.460 # wlj - bond_coeff @bond:C!_CV 385. 1.460 # wlj - bond_coeff @bond:C!_CW 385. 1.460 # wlj - bond_coeff @bond:C!_C~ 385. 1.460 # wlj - bond_coeff @bond:C!_NA 427. 1.381 # MKD changed from 1.440 to 1.381 - bond_coeff @bond:C!_NC 483. 1.339 # wlj - bond_coeff @bond:C!_NE 385. 1.42 # - bond_coeff @bond:C+_HC 532.8 1.084 # wlj - " - bond_coeff @bond:C2_C2 260. 1.526 # AA(OL) - bond_coeff @bond:C2_C3 260. 1.526 # ILE(OL) - bond_coeff @bond:C2_CA 317. 1.51 # PHE,TYR - bond_coeff @bond:C2_CC 317. 1.504 # HIS - bond_coeff @bond:C2_CD 317. 1.51 # PHE,TYR - bond_coeff @bond:C2_CH 260. 1.526 # AA,SUG - bond_coeff @bond:C2_F~ 367. 1.38 # wlj - bond_coeff @bond:C2_N2 337. 1.463 # ARG(OL) - bond_coeff @bond:C2_N3 367. 1.471 # LYS(OL) - bond_coeff @bond:C2_NT 382. 1.448 # JACS 112, 8314 (90) - bond_coeff @bond:C2_N~ 337. 1.449 # GLY(OL) - bond_coeff @bond:C2_OH 386. 1.425 # SUG(OL),SER - bond_coeff @bond:C2_OS 320. 1.425 # SUG(OL) - bond_coeff @bond:C2_SH 222. 1.81 # CYS(OL) - bond_coeff @bond:C2_S~ 222. 1.81 # CYX(OL) - bond_coeff @bond:C3_C3 260. 1.526 # Ethane - bond_coeff @bond:C3_CH 260. 1.526 # ALA - bond_coeff @bond:C3_CM 317. 1.51 # THY(use std C-C) - bond_coeff @bond:C3_N2 337. 1.463 # ARG(OL) - bond_coeff @bond:C3_N3 367. 1.471 # - bond_coeff @bond:C3_NT 382. 1.448 # " - bond_coeff @bond:C3_N~ 337. 1.449 # est - bond_coeff @bond:C3_N§ 337. 1.475 # 9 methyl bases - bond_coeff @bond:C3_OH 386. 1.425 # SUG(OL),SER - bond_coeff @bond:C3_OS 320. 1.425 # DMP - bond_coeff @bond:C3_SH 222. 1.81 # CYS(OL) - bond_coeff @bond:C3_S~ 222. 1.81 # MET(OL) - bond_coeff @bond:C7_C2 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C7_C3 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C7_C7 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C7_CH 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C7_CT 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C8_C2 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C8_C3 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C8_C7 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C8_C8 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C8_CH 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C8_CT 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C9_C7 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C9_C8 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C9_C9 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C=_C= 385. 1.460 # wlj 1,3-diene 3/97 - bond_coeff @bond:C=_CT 317. 1.51 # wlj - bond_coeff @bond:C=_CZ 400. 1.426 # wlj 9/06 - bond_coeff @bond:C=_C~ 385. 1.460 # wlj acrolein - bond_coeff @bond:C=_HA 340. 1.08 # wlj - bond_coeff @bond:C=_HC 340. 1.08 # wlj - bond_coeff @bond:C=_N2 481. 1.340 # wlj - bond_coeff @bond:C=_N= 415. 1.428 # wlj azadiene 9/02 - bond_coeff @bond:C=_NC 457. 1.290 # imine - bond_coeff @bond:C=_N~ 481. 1.340 # wlj - bond_coeff @bond:CA_Br 300. 1.87 # wlj - bond_coeff @bond:CA_C! 469. 1.40 # - bond_coeff @bond:CA_C= 427. 1.433 # - bond_coeff @bond:CA_CA 469. 1.40 # TRP,TYR,PHE - bond_coeff @bond:CA_CB 469. 1.404 # ADE - bond_coeff @bond:CA_CC 469. 1.40 # TRP - bond_coeff @bond:CA_CD 469. 1.40 # PHE,TYR - bond_coeff @bond:CA_CJ 427. 1.433 # CYT - bond_coeff @bond:CA_CM 427. 1.433 # - bond_coeff @bond:CA_CN 469. 1.40 # TRP - bond_coeff @bond:CA_CT 317. 1.51 # PHE,TYR - bond_coeff @bond:CA_CW 546. 1.367 # pyrrole - wlj - bond_coeff @bond:CA_CY 317. 1.49 # wlj - bond_coeff @bond:CA_CZ 400. 1.451 # wlj 9/98 - bond_coeff @bond:CA_Cl 300. 1.725 # wlj - bond_coeff @bond:CA_C| 427. 1.433 # - bond_coeff @bond:CA_F~ 420. 1.354 # wlj - bond_coeff @bond:CA_HA 367. 1.080 # PHE, etc. - bond_coeff @bond:CA_I~ 250. 2.08 # wlj - bond_coeff @bond:CA_N2 481. 1.340 # ARG - bond_coeff @bond:CA_N3 400. 1.45 # LYS(OL) - bond_coeff @bond:CA_NA 427. 1.381 # GUA - bond_coeff @bond:CA_NB 414. 1.391 # Added DSM (from CB-NB) - bond_coeff @bond:CA_NC 483. 1.339 # ADE,GUA,CYT - bond_coeff @bond:CA_NO 400. 1.460 # wlj nitro - bond_coeff @bond:CA_NT 481. 1.340 # wlj/rr anilines - bond_coeff @bond:CA_NY 382. 1.385 # jtr - neutral Arg; MLL - bond_coeff @bond:CA_NZ 400. 1.410 # wlj 10/04 isonitrile - bond_coeff @bond:CA_N~ 427. 1.381 # Added DSM (from GUA) - bond_coeff @bond:CA_OH 450. 1.364 # - bond_coeff @bond:CA_OS 450. 1.364 # wlj - bond_coeff @bond:CA_P~ 220. 1.78 # - bond_coeff @bond:CA_SH 250. 1.74 # wlj - bond_coeff @bond:CA_S~ 250. 1.76 # thioanisole copy from CW-S rcr HIVRT - bond_coeff @bond:CB_C! 469. 1.40 # - bond_coeff @bond:CB_CB 520. 1.370 # ADE,GUA - bond_coeff @bond:CB_CD 469. 1.40 # TRP - bond_coeff @bond:CB_CN 447. 1.419 # TRP - bond_coeff @bond:CB_CT 317. 1.51 # Added DSM (from CA-CT) - bond_coeff @bond:CB_CV 520. 1.410 # ADE,GUA - bond_coeff @bond:CB_NA 436. 1.374 # wlj - bond_coeff @bond:CB_NB 414. 1.391 # ADE,GUA,HIS - bond_coeff @bond:CB_NC 461. 1.354 # ADE,GUA - bond_coeff @bond:CB_N§ 436. 1.374 # ADE,GUA - bond_coeff @bond:CB_OS 340. 1.360 # wlj - bond_coeff @bond:CC_CB 520. 1.370 # Added DSM (from CB-CB) - bond_coeff @bond:CC_CF 512. 1.375 # HIS - bond_coeff @bond:CC_CG 518. 1.371 # HIS - bond_coeff @bond:CC_CT 317. 1.504 # HIS - bond_coeff @bond:CC_CV 512. 1.375 # HIS - bond_coeff @bond:CC_CW 518. 1.371 # HIS - bond_coeff @bond:CC_NA 422. 1.385 # HIS - bond_coeff @bond:CC_NB 410. 1.394 # ADE,GUA,HIS - bond_coeff @bond:CD_CC 469. 1.40 # TRP - bond_coeff @bond:CD_CD 469. 1.40 # TRP,TYR,PHE - bond_coeff @bond:CD_CN 469. 1.40 # TRP - bond_coeff @bond:CE_NB 529. 1.304 # ADE,GUA - bond_coeff @bond:CE_N§ 440. 1.371 # ADE,GUA - bond_coeff @bond:CF_CF 268. 1.529 # wlj JPC 105, 4118 (2001) - bond_coeff @bond:CF_F~ 367. 1.332 # wlj JPCA 105, 4118 (2001) - bond_coeff @bond:CF_NB 410. 1.394 # ADE,GUA,HIS - bond_coeff @bond:CG_NA 427. 1.381 # TRP,HIS - bond_coeff @bond:CH_CH 260. 1.526 # SUG(as in CH-C2),ILE - bond_coeff @bond:CH_NT 382. 1.448 # wlj - MM3 based - bond_coeff @bond:CH_N~ 337. 1.449 # AA - bond_coeff @bond:CH_N§ 337. 1.475 # ADE,GUA,CYT,URA - bond_coeff @bond:CH_OH 386. 1.425 # RSUG,THR - bond_coeff @bond:CH_OS 320. 1.425 # SUG - bond_coeff @bond:CI_NC 502. 1.324 # ADE - bond_coeff @bond:CJ_CJ 549. 1.350 # URA,CYT - bond_coeff @bond:CJ_CM 549. 1.350 # THY - bond_coeff @bond:CJ_N§ 448. 1.365 # URA,CYT - bond_coeff @bond:CK_H5 367. 1.08 # - bond_coeff @bond:CK_HA 340. 1.08 # - bond_coeff @bond:CK_NA 440. 1.371 # - bond_coeff @bond:CK_NB 529. 1.304 # - bond_coeff @bond:CK_N§ 440. 1.371 # - bond_coeff @bond:CM_Br 300. 1.90 # wlj - bond_coeff @bond:CM_C= 549. 1.340 # wlj - bond_coeff @bond:CM_CM 549. 1.340 # wlj - bond_coeff @bond:CM_CT 317. 1.51 # wlj - bond_coeff @bond:CM_CY 317. 1.51 # hept, copy from CM-CT rcr HIVRT - bond_coeff @bond:CM_CZ 400. 1.426 # wlj 9/06 - bond_coeff @bond:CM_Cl 300. 1.725 # wlj - bond_coeff @bond:CM_F~ 420. 1.340 # wlj - bond_coeff @bond:CM_H4 367. 1.08 # - bond_coeff @bond:CM_HA 340. 1.08 # wlj - bond_coeff @bond:CM_HC 340. 1.08 # wlj - bond_coeff @bond:CM_I~ 250. 2.08 # wlj - bond_coeff @bond:CM_NA 448. 1.365 # copy from above for CytH+ (jtr 5-14-91) - bond_coeff @bond:CM_NC 483. 1.339 # ADE,GUA,CYT - bond_coeff @bond:CM_N~ 427. 1.381 # wlj - bond_coeff @bond:CM_N§ 448. 1.365 # - bond_coeff @bond:CM_OH 450. 1.370 # wlj - bond_coeff @bond:CM_OS 450. 1.370 # wlj - bond_coeff @bond:CM_S~ 250. 1.76 # hept, copy from CW-S rcr HIVRT - bond_coeff @bond:CN_NA 428. 1.38 # TRP - bond_coeff @bond:CO_C2 260. 1.526 # " - bond_coeff @bond:CO_C3 260. 1.526 # " - bond_coeff @bond:CO_N§ 337. 1.475 # jtr (12/7/01) - bond_coeff @bond:CO_OS 320. 1.38 # Acetal - wlj 2/93 - bond_coeff @bond:CP_C! 385. 1.46 # MKD New Thiophene -MP2(full)/6-311G(d,p) - bond_coeff @bond:CP_CS 546. 1.38 # MKD New Thiophene -MP2(full)/6-311G(d,p) - bond_coeff @bond:CP_CT 278. 1.496 # JT-R 2014/04 2-alkyl thiophenes, MP2/aug-cc-pVTZ - bond_coeff @bond:CP_HA 367. 1.08 # MKD New Thiophene -MP2(full)/6-311G(d,p) - bond_coeff @bond:CP_NA 477. 1.343 # HIS - bond_coeff @bond:CP_NB 488. 1.335 # HIS(MOD) - bond_coeff @bond:CP_NT 481. 1.380 # JT-R 2014/04 2-amino thiophenes - bond_coeff @bond:CP_OH 278. 1.366 # JT-R 2014/04 2-alkyl thiophenes, MP2/aug-cc-pVTZ - bond_coeff @bond:CP_OS 340. 1.356 # JT-R 2014/04 thiophene ethers - bond_coeff @bond:CP_SA__1 250. 1.74 # wlj - bond_coeff @bond:CP_SA__2 250. 1.71 # MKD New Thiophene -MP2(full)/6-311G(d,p), JT-R 2014/04 change "S " to SA - bond_coeff @bond:CP_SH 220. 1.763 # JT-R 2014/04 thiophene thiol - bond_coeff @bond:CP_S~ 250. 1.74 # wlj - bond_coeff @bond:CQ_H5 367. 1.08 # - bond_coeff @bond:CQ_HA 367. 1.08 # - bond_coeff @bond:CQ_N2 481. 1.340 # wlj - bond_coeff @bond:CQ_NC 502. 1.324 # - bond_coeff @bond:CQ_N~ 427. 1.381 # wlj - bond_coeff @bond:CR_Br 300. 1.87 # wlj - bond_coeff @bond:CR_CS 520. 1.370 # wlj - bond_coeff @bond:CR_Cl 300. 1.725 # wlj - bond_coeff @bond:CR_F~ 420. 1.354 # wlj - bond_coeff @bond:CR_H5 367. 1.08 # - bond_coeff @bond:CR_HA 367. 1.08 # - bond_coeff @bond:CR_I~ 250. 2.08 # wlj - bond_coeff @bond:CR_N2 481. 1.340 # wlj - bond_coeff @bond:CR_NA 477. 1.343 # HIS - bond_coeff @bond:CR_NB 488. 1.335 # HIS(MOD) - bond_coeff @bond:CR_NC 461. 1.354 # wlj - bond_coeff @bond:CR_NS 477. 1.343 # HIS - bond_coeff @bond:CR_NX 477. 1.343 # HIS - bond_coeff @bond:CR_SA 250. 1.76 # wlj - bond_coeff @bond:CR_S~ 250. 1.76 # wlj - bond_coeff @bond:CS_Br 300. 1.87 # wlj - bond_coeff @bond:CS_CB 469. 1.424 # " - bond_coeff @bond:CS_CS 469. 1.424 # " - bond_coeff @bond:CS_CT 317. 1.495 # wlj - bond_coeff @bond:CS_CW 546. 1.367 # wlj/nm - bond_coeff @bond:CS_Cl 300. 1.725 # wlj - bond_coeff @bond:CS_F~ 420. 1.354 # wlj - bond_coeff @bond:CS_HA 367. 1.080 # " - bond_coeff @bond:CS_I~ 250. 2.08 # wlj - bond_coeff @bond:CS_NZ 400. 1.29 # wlj 07/11 diazo - bond_coeff @bond:CT_Br 245. 1.945 # wlj - bond_coeff @bond:CT_C+ 532.8 1.460 # wlj - JACS 94, 4632 (1972) - bond_coeff @bond:CT_C2 260. 1.526 # Added DSM (from C2-CH) - bond_coeff @bond:CT_C3 260. 1.526 # Added DSM (from C3-CH) - bond_coeff @bond:CT_CO 268. 1.5290 # =CT-CT - wd 3/95 - bond_coeff @bond:CT_CT 268. 1.529 # CHARMM 22 parameter file - bond_coeff @bond:CT_CU 317. 1.49 # MKD MP2(full)/6-311G(d,p) - 3-methyl-isoxazole - bond_coeff @bond:CT_CZ 390. 1.470 # wlj 9/98 do 11/98 - bond_coeff @bond:CT_Cl 245. 1.781 # wlj - from MM2 (Tet 31, 1971 (75)) - bond_coeff @bond:CT_F~ 367. 1.36 # wlj compromise JPCA 7202 (2006) - bond_coeff @bond:CT_HC 340. 1.09 # CHARMM 22 parameter file - bond_coeff @bond:CT_I~ 200. 2.19 # wlj see JPOC 7, 420 (1994) - bond_coeff @bond:CT_N2 337. 1.463 # ARG(OL) - bond_coeff @bond:CT_N3 367. 1.471 # LYS(OL) - bond_coeff @bond:CT_NA 337. 1.475 # copy from above for CytH+ (jtr 5-14-91) - bond_coeff @bond:CT_NC 337. 1.449 # wlj azide - bond_coeff @bond:CT_NE 337. 1.475 # - bond_coeff @bond:CT_NM 337. 1.449 # - bond_coeff @bond:CT_NO 375. 1.490 # wlj nitro - bond_coeff @bond:CT_NT 382. 1.448 # " - bond_coeff @bond:CT_NY 382. 1.448 # jtr - neutral Arg; MLL - bond_coeff @bond:CT_NZ 390. 1.430 # wlj 10/04 isonitrile - bond_coeff @bond:CT_N^ 337. 1.449 # wlj - bond_coeff @bond:CT_N~ 337. 1.449 # - bond_coeff @bond:CT_N§ 337. 1.475 # - bond_coeff @bond:CT_OH 320. 1.41 # - bond_coeff @bond:CT_OS 320. 1.41 # - bond_coeff @bond:CT_P+ 212. 1.820 # wlj 9/97 - bond_coeff @bond:CT_P~ 212. 1.843 # wlj 11/95 MM3 based JACS 114, 8536 (92) - bond_coeff @bond:CT_SH 222. 1.81 # CYS(OL) - bond_coeff @bond:CT_S~ 222. 1.81 # CYX(OL) - bond_coeff @bond:CU_Br 300. 1.87 # wlj - bond_coeff @bond:CU_CA 469. 1.421 # " - bond_coeff @bond:CU_CS 469. 1.424 # wlj - bond_coeff @bond:CU_CW 520. 1.370 # wlj - bond_coeff @bond:CU_CZ 400. 1.451 # wlj 6/08 - bond_coeff @bond:CU_Cl 300. 1.725 # wlj - bond_coeff @bond:CU_F~ 420. 1.354 # wlj - bond_coeff @bond:CU_HA 367. 1.080 # " - bond_coeff @bond:CU_I~ 250. 2.08 # wlj - bond_coeff @bond:CU_NB 410. 1.320 # " - bond_coeff @bond:CU_N~ 427. 1.381 # wlj - bond_coeff @bond:CV_Br 300. 1.87 # wlj - bond_coeff @bond:CV_CT 317. 1.504 # jtr: HIE CB-CG - bond_coeff @bond:CV_CW 520. 1.370 # wlj imidazole - bond_coeff @bond:CV_Cl 300. 1.725 # wlj - bond_coeff @bond:CV_F~ 420. 1.354 # wlj - bond_coeff @bond:CV_H4 367. 1.08 # - bond_coeff @bond:CV_HA 367. 1.08 # - bond_coeff @bond:CV_I~ 250. 2.08 # wlj - bond_coeff @bond:CV_NB 410. 1.394 # ADE,GUA,HIS - bond_coeff @bond:CW_Br 300. 1.87 # wlj - bond_coeff @bond:CW_C=__1 481. 1.454 # JT-R 2014/04 2-vinyl furans - bond_coeff @bond:CW_C=__2 549. 1.365 # - bond_coeff @bond:CW_CM 481. 1.454 # JT-R 2014/04 2-vinyl furans - bond_coeff @bond:CW_CT 278. 1.488 # jpt changed from 317. 1.504 jtr: HID CB-CG - bond_coeff @bond:CW_CW 512. 1.375 # - bond_coeff @bond:CW_CY 317. 1.465 # wlj, JT-R 2014/04 copy for cyclopropyl-heterocycle - bond_coeff @bond:CW_Cl 300. 1.725 # wlj - bond_coeff @bond:CW_F~ 420. 1.354 # wlj - bond_coeff @bond:CW_H4 367. 1.08 # - bond_coeff @bond:CW_HA 367. 1.08 # pyrrole - wlj - bond_coeff @bond:CW_I~ 250. 2.08 # wlj - bond_coeff @bond:CW_NA 427. 1.381 # TRP,HIS - bond_coeff @bond:CW_NB 410. 1.394 # - bond_coeff @bond:CW_NT 481. 1.385 # JT-R 2014/04 2-amino pyrroles, furans - bond_coeff @bond:CW_N~ 427. 1.381 # wlj - bond_coeff @bond:CW_OA 340. 1.36 # JT-R 2014/04 Furan - wlj 4/97 - bond_coeff @bond:CW_OS 340. 1.36 # Furan - wlj 4/97 - bond_coeff @bond:CW_SA 250. 1.74 # wlj - bond_coeff @bond:CW_S~ 250. 1.74 # wlj - bond_coeff @bond:CX_CT 317. 1.504 # jtr: HIP CB-CG - bond_coeff @bond:CX_CX 520. 1.370 # copy from CV-CW for HIP - bond_coeff @bond:CX_HA 367. 1.08 # jtr - HIP - bond_coeff @bond:CX_NA 427. 1.381 # jtr - HIP - bond_coeff @bond:CY_CP 280. 1.473 # JT-R 2014/04 cyclopropyl thiophene - bond_coeff @bond:CY_CT 280. 1.510 # " - bond_coeff @bond:CY_CY 260. 1.520 # cyclopropanes, cyclobutanes - wlj - bond_coeff @bond:CY_CZ 400. 1.436 # wlj 6/23 - bond_coeff @bond:CY_HC 340. 1.088 # " - bond_coeff @bond:CY_NT 382. 1.448 # nev, copy from CT-NT rcr HIVRT - bond_coeff @bond:CY_N^ 337. 1.449 # wlj - bond_coeff @bond:CY_N~ 337. 1.449 # wlj - bond_coeff @bond:CY_O^ 260. 1.445 # oxetane MP2/6-311G(d,p) wlj 10/20 - bond_coeff @bond:CY_S~ 222. 1.81 # wlj - bond_coeff @bond:CZ_Br 330. 1.784 # wlj - bond_coeff @bond:CZ_CZ 1150. 1.210 # do 11/98 - JPOC, 9, 191 (1996) - bond_coeff @bond:CZ_Cl 330. 1.637 # wlj - bond_coeff @bond:CZ_F~ 450. 1.279 # wlj - bond_coeff @bond:CZ_NZ 650. 1.157 # wlj 9/98 - bond_coeff @bond:CZ_S~ 300. 1.685 # wlj 9/06 - bond_coeff @bond:C^_CY 317. 1.522 # wlj - bond_coeff @bond:C^_N^ 490. 1.335 # wlj - bond_coeff @bond:C^_O~ 570. 1.229 # wlj - bond_coeff @bond:C|_C! 549. 1.365 # wlj 4/13 - bond_coeff @bond:C|_C= 385. 1.460 # wlj 1,3-triene 6/08 - bond_coeff @bond:C|_CT 317. 1.51 # wlj - bond_coeff @bond:C|_CZ 400. 1.444 # wlj - bond_coeff @bond:C|_C| 549. 1.345 # wlj - bond_coeff @bond:C|_HA 340. 1.08 # wlj - bond_coeff @bond:C|_HC 340. 1.08 # wlj - bond_coeff @bond:C|_NC 457. 1.290 # imine - bond_coeff @bond:C~_Br 300. 1.98 # - bond_coeff @bond:C~_C2 317. 1.522 # GLY,ASP,GLU - bond_coeff @bond:C~_C3 317. 1.522 # END - bond_coeff @bond:C~_CA 400. 1.490 # wlj 8/97 - bond_coeff @bond:C~_CB 447. 1.419 # GUA - bond_coeff @bond:C~_CD 469. 1.40 # TYR - bond_coeff @bond:C~_CH 317. 1.522 # AA - bond_coeff @bond:C~_CJ 410. 1.444 # URA - bond_coeff @bond:C~_CM 410. 1.444 # THY - bond_coeff @bond:C~_CT 317. 1.522 # - bond_coeff @bond:C~_CV 400. 1.490 # wlj 6/14 - bond_coeff @bond:C~_CW 400. 1.490 # bhap, copy from C -CA rcr HIVRT - bond_coeff @bond:C~_CZ 400. 1.444 # wlj 9/06 - bond_coeff @bond:C~_Cl 300. 1.79 # wlj - bond_coeff @bond:C~_C~ 350. 1.510 # wlj oxalic acid, etc. - bond_coeff @bond:C~_F~ 420. 1.357 # wlj - bond_coeff @bond:C~_N= 457. 1.290 # imine - bond_coeff @bond:C~_NA 418. 1.388 # URAGUA - bond_coeff @bond:C~_NC 457. 1.358 # CYT - bond_coeff @bond:C~_NM 490. 1.335 # AA - bond_coeff @bond:C~_NT 317. 1.522 # nev, copy from C -CT rcr HIVRT - bond_coeff @bond:C~_NZ 400. 1.29 # wlj 07/11 diazo - bond_coeff @bond:C~_N~ 490. 1.335 # AA - bond_coeff @bond:C~_N§ 424. 1.383 # CYT,URA - bond_coeff @bond:C~_O2 656. 1.25 # GLU,ASP - bond_coeff @bond:C~_OH 450. 1.364 # TYR - bond_coeff @bond:C~_OS 214. 1.327 # J.Comp.Chem.1990,11,1181 SKF8 - bond_coeff @bond:C~_O~ 570. 1.229 # URAGUA,CYT,AA - bond_coeff @bond:C~_S= 400. 1.640 # wlj thioamide, etc. - bond_coeff @bond:C°_CM 700. 1.305 # wlj 9/06 allene - bond_coeff @bond:C°_O~ 700. 1.168 # wlj 9/06 ketene and CO2 - bond_coeff @bond:D3_D3 340. 0.30 # JZV - bond_coeff @bond:DM_Br 300. 0.30 # wlj - bond_coeff @bond:DM_CA 367. 0.30 # wlj - bond_coeff @bond:DM_CM 340. 0.30 # wlj - bond_coeff @bond:DM_CT 340. 0.30 # wlj - bond_coeff @bond:DM_CZ 340. 0.30 # wlj - bond_coeff @bond:DM_Cl 300. 0.30 # wlj - bond_coeff @bond:DM_D3 340. 0.30 # JZV - bond_coeff @bond:DM_DM 340. 0.30 # wlj - bond_coeff @bond:DM_F~ 300. 0.30 # wlj - bond_coeff @bond:DM_HA 340. 0.30 # wlj - bond_coeff @bond:DM_HC 340. 0.30 # wlj - bond_coeff @bond:DM_HO 340. 0.10 # wlj - bond_coeff @bond:DM_HS 340. 0.10 # wlj - bond_coeff @bond:DM_H~ 340. 0.10 # wlj - bond_coeff @bond:DM_I~ 300. 0.30 # wlj - bond_coeff @bond:DM_N3 340. 0.30 # wlj - bond_coeff @bond:DM_NB 367. 0.30 # wlj - bond_coeff @bond:DM_NC 367. 0.30 # wlj - bond_coeff @bond:DM_NT 340. 0.30 # wlj - bond_coeff @bond:DM_N~ 367. 0.30 # wlj - bond_coeff @bond:DM_OH 340. 0.30 # wlj - bond_coeff @bond:DM_ON 340. 0.10 # wlj - bond_coeff @bond:DM_OS 340. 0.30 # wlj - bond_coeff @bond:DM_OY 340. 0.30 # wlj - bond_coeff @bond:DM_O~ 553. 0.30 # wlj - bond_coeff @bond:DM_SZ 340. 0.50 # wlj - bond_coeff @bond:DM_S~ 340. 0.50 # wlj - bond_coeff @bond:H2_N2 434. 1.01 # ADE,GUA,CYT,GLN,ASN,ARG - bond_coeff @bond:H2_N~ 434. 1.01 # AA - bond_coeff @bond:H3_N2 434. 1.01 # ADE,GUA,CYT,GLN,ASN,ARG - bond_coeff @bond:H3_N3 434. 1.01 # LYS(OL) - bond_coeff @bond:HC_CO 340. 1.09 # =CT-HC - wd 3/95 - bond_coeff @bond:HC_CZ 420. 1.080 # do 01/99 - JPOC, 9, 191 (1996) - bond_coeff @bond:HC_C~ 340. 1.09 # wlj 7/96 - bond_coeff @bond:HC_HC 0. 1.75 # wlj for FEP - bond_coeff @bond:HO_OH 553. 0.945 # SUG(OL) wlj mod 0.96 -> 0.945 - bond_coeff @bond:HO_OS 553. 0.945 # SUG(OL) 6/6/94 - bond_coeff @bond:HS_SH 274. 1.336 # CYS(OL) - bond_coeff @bond:H~_N2 434. 1.01 # URA,GUA,HIS - bond_coeff @bond:H~_N3 434. 1.01 # - bond_coeff @bond:H~_NA 434. 1.01 # URA,GUA,HIS - bond_coeff @bond:H~_NT 434. 1.01 # - bond_coeff @bond:H~_N~ 434. 1.01 # AA - bond_coeff @bond:H~_N§ 434. 1.01 # - bond_coeff @bond:NA_NB 400. 1.349 # " - bond_coeff @bond:NB_NB 400. 1.280 # " could be N-N or N=N - bond_coeff @bond:NB_SA 250. 1.73 # wlj - bond_coeff @bond:NB_S~ 250. 1.73 # wlj - bond_coeff @bond:NC_H~ 434. 1.01 # jtr - neutral Arg; MLL - bond_coeff @bond:NC_NC 500. 1.320 # wlj pyridazine - bond_coeff @bond:NC_NZ 550. 1.24 # wlj azide - bond_coeff @bond:NC_ON 550. 1.210 # wlj nitroso - bond_coeff @bond:NE_C~ 418. 1.388 # MKD NE is synonym for NA in 5-membered rings such as hydantoin - bond_coeff @bond:NE_H~ 434. 1.01 # - bond_coeff @bond:NO_ON 550. 1.225 # wlj nitro - bond_coeff @bond:NS_CT 337. 1.475 # MKD synonym for CT-NA - bond_coeff @bond:NS_CW 427. 1.381 # MKD synonym for CW-NA - bond_coeff @bond:NT_NT 350. 1.430 # wlj revised 1/14 - bond_coeff @bond:NT_OH 320. 1.45 # wlj - bond_coeff @bond:NT_OS 320. 1.45 # wlj - bond_coeff @bond:NX_C! 385. 1.44 # MKD synonym for NA-C! - bond_coeff @bond:NX_CW 427. 1.38 # MKD synonym for NA-CW - bond_coeff @bond:NX_NB 400. 1.35 # MKD synonym for NA-NB - bond_coeff @bond:NY_H~ 434. 1.01 # jtr - neutral Arg; MLL - bond_coeff @bond:NZ_NZ 550. 1.13 # wlj azide & diazo - bond_coeff @bond:N~_OH 400. 1.38 # wlj - bond_coeff @bond:N~_ON 500. 1.270 # wlj pyridine N-oxide - bond_coeff @bond:N~_OS 320. 1.45 # wlj - bond_coeff @bond:N~_S~ 250. 1.73 # wlj - bond_coeff @bond:O2_P~ 525. 1.48 # SUG(OL) - bond_coeff @bond:OA_CR 462. 1.357 # " - bond_coeff @bond:OA_NB 462. 1.399 # " - bond_coeff @bond:OH_CO 320. 1.38 # =CO-OS - wd 3/96 - bond_coeff @bond:OH_P~ 230. 1.61 # SUG(OL) - bond_coeff @bond:OS_CR 462. 1.357 # " - bond_coeff @bond:OS_Cl 200. 1.69 # wlj - bond_coeff @bond:OS_NB 462. 1.399 # " - bond_coeff @bond:OS_OH 250. 1.47 # wlj - bond_coeff @bond:OS_OS 250. 1.47 # wlj - bond_coeff @bond:OS_P~ 230. 1.61 # SUG(OL) - bond_coeff @bond:O~_P~ 525. 1.48 # - bond_coeff @bond:SY_C3 222. 1.81 # - bond_coeff @bond:SY_C8 222. 1.76 # - bond_coeff @bond:SY_CA 340. 1.77 # - bond_coeff @bond:SY_CM 340. 1.79 # - bond_coeff @bond:SY_CT 340. 1.77 # - bond_coeff @bond:SY_F~ 450. 1.60 # - bond_coeff @bond:SY_NT 340. 1.77 # nev, copy from SY-CT rcr HIVRT - bond_coeff @bond:SY_N~ 434. 1.67 # - bond_coeff @bond:SY_OH 450. 1.67 # - bond_coeff @bond:SY_OS 450. 1.67 # - bond_coeff @bond:SY_OY 700. 1.44 # - bond_coeff @bond:SZ_CT 340. 1.79 # - bond_coeff @bond:SZ_OY 700. 1.53 # - bond_coeff @bond:Si_Br 151. 2.19 # wlj - bond_coeff @bond:Si_CA 280. 1.87 # wlj from MP2 - bond_coeff @bond:Si_CT 240. 1.87 # wlj fit to expt - bond_coeff @bond:Si_Cl 223. 2.02 # wlj - bond_coeff @bond:Si_F~ 461. 1.57 # wlj - bond_coeff @bond:Si_H~ 197. 1.485 # wlj fit to expt - bond_coeff @bond:Si_I~ 108. 2.44 # wlj - bond_coeff @bond:Si_NT 266. 1.74 # wlj - bond_coeff @bond:Si_OH 374. 1.66 # wlj - bond_coeff @bond:Si_OS 374. 1.66 # wlj - bond_coeff @bond:Si_P~ 108. 2.25 # wlj - bond_coeff @bond:Si_Si 125. 2.33 # wlj fit to expt - bond_coeff @bond:Si_S~ 144. 2.15 # wlj - bond_coeff @bond:S~_S~ 166. 2.038 # CYX(OL) SCHERAGA - bond_coeff @bond:U~_OU 500. 1.80 # J Phys Chem 97, 5685 (1993) - bond_coeff @bond:XB_Br 600. 1.60 # wlj for halogen bonding - bond_coeff @bond:XC_Cl 600. 1.60 # wlj - bond_coeff @bond:XI_I~ 600. 1.80 # wlj Sept 2011 - bond_coeff @bond:Zn_N~ 40. 2.05 # Merz, JACS 113, 8262 (1991) - bond_coeff @bond:Zn_OH 94. 1.80 # " - bond_coeff @bond:tipO_tipH 450.00 0.9572 # TIP3/4/5P/F O-H - bond_coeff @bond:spcO_spcH 450.00 1.000 # SPC-SPC/E O-H - bond_coeff @bond:opcO_opcH 450.00 0.8724 # OPC O-H - } # (end of bond_coeffs) - - write_once("Data Bonds By Type") { - @bond:C£_C2 @atom:*_bC**_a*_d*_i* @atom:*_bC2*_a*_d*_i* - @bond:C£_CB @atom:*_bC**_a*_d*_i* @atom:*_bCB*_a*_d*_i* - @bond:C£_CC @atom:*_bC**_a*_d*_i* @atom:*_bCC*_a*_d*_i* - @bond:C£_CG @atom:*_bC**_a*_d*_i* @atom:*_bCG*_a*_d*_i* - @bond:C£_CT @atom:*_bC**_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:C£_CW @atom:*_bC**_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:C£_HC @atom:*_bC**_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:B~_OS @atom:*_bB~*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:C!_C! @atom:*_bC!*_a*_d*_i* @atom:*_bC!*_a*_d*_i* - @bond:C!_C= @atom:*_bC!*_a*_d*_i* @atom:*_bC=*_a*_d*_i* - @bond:C!_CM @atom:*_bC!*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:C!_CR @atom:*_bC!*_a*_d*_i* @atom:*_bCR*_a*_d*_i* - @bond:C!_CS @atom:*_bC!*_a*_d*_i* @atom:*_bCS*_a*_d*_i* - @bond:C!_CU @atom:*_bC!*_a*_d*_i* @atom:*_bCU*_a*_d*_i* - @bond:C!_CV @atom:*_bC!*_a*_d*_i* @atom:*_bCV*_a*_d*_i* - @bond:C!_CW @atom:*_bC!*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:C!_C~ @atom:*_bC!*_a*_d*_i* @atom:*_bC~*_a*_d*_i* - @bond:C!_NA @atom:*_bC!*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:C!_NC @atom:*_bC!*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:C!_NE @atom:*_bC!*_a*_d*_i* @atom:*_bNE*_a*_d*_i* - @bond:C+_HC @atom:*_bC+*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:C2_C2 @atom:*_bC2*_a*_d*_i* @atom:*_bC2*_a*_d*_i* - @bond:C2_C3 @atom:*_bC2*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:C2_CA @atom:*_bC2*_a*_d*_i* @atom:*_bCA*_a*_d*_i* - @bond:C2_CC @atom:*_bC2*_a*_d*_i* @atom:*_bCC*_a*_d*_i* - @bond:C2_CD @atom:*_bC2*_a*_d*_i* @atom:*_bCD*_a*_d*_i* - @bond:C2_CH @atom:*_bC2*_a*_d*_i* @atom:*_bCH*_a*_d*_i* - @bond:C2_F~ @atom:*_bC2*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:C2_N2 @atom:*_bC2*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:C2_N3 @atom:*_bC2*_a*_d*_i* @atom:*_bN3*_a*_d*_i* - @bond:C2_NT @atom:*_bC2*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:C2_N~ @atom:*_bC2*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:C2_OH @atom:*_bC2*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:C2_OS @atom:*_bC2*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:C2_SH @atom:*_bC2*_a*_d*_i* @atom:*_bSH*_a*_d*_i* - @bond:C2_S~ @atom:*_bC2*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:C3_C3 @atom:*_bC3*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:C3_CH @atom:*_bC3*_a*_d*_i* @atom:*_bCH*_a*_d*_i* - @bond:C3_CM @atom:*_bC3*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:C3_N2 @atom:*_bC3*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:C3_N3 @atom:*_bC3*_a*_d*_i* @atom:*_bN3*_a*_d*_i* - @bond:C3_NT @atom:*_bC3*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:C3_N~ @atom:*_bC3*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:C3_N§ @atom:*_bC3*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:C3_OH @atom:*_bC3*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:C3_OS @atom:*_bC3*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:C3_SH @atom:*_bC3*_a*_d*_i* @atom:*_bSH*_a*_d*_i* - @bond:C3_S~ @atom:*_bC3*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:C7_C2 @atom:*_bC7*_a*_d*_i* @atom:*_bC2*_a*_d*_i* - @bond:C7_C3 @atom:*_bC7*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:C7_C7 @atom:*_bC7*_a*_d*_i* @atom:*_bC7*_a*_d*_i* - @bond:C7_CH @atom:*_bC7*_a*_d*_i* @atom:*_bCH*_a*_d*_i* - @bond:C7_CT @atom:*_bC7*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:C8_C2 @atom:*_bC8*_a*_d*_i* @atom:*_bC2*_a*_d*_i* - @bond:C8_C3 @atom:*_bC8*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:C8_C7 @atom:*_bC8*_a*_d*_i* @atom:*_bC7*_a*_d*_i* - @bond:C8_C8 @atom:*_bC8*_a*_d*_i* @atom:*_bC8*_a*_d*_i* - @bond:C8_CH @atom:*_bC8*_a*_d*_i* @atom:*_bCH*_a*_d*_i* - @bond:C8_CT @atom:*_bC8*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:C9_C7 @atom:*_bC9*_a*_d*_i* @atom:*_bC7*_a*_d*_i* - @bond:C9_C8 @atom:*_bC9*_a*_d*_i* @atom:*_bC8*_a*_d*_i* - @bond:C9_C9 @atom:*_bC9*_a*_d*_i* @atom:*_bC9*_a*_d*_i* - @bond:C=_C= @atom:*_bC=*_a*_d*_i* @atom:*_bC=*_a*_d*_i* - @bond:C=_CT @atom:*_bC=*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:C=_CZ @atom:*_bC=*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:C=_C~ @atom:*_bC=*_a*_d*_i* @atom:*_bC~*_a*_d*_i* - @bond:C=_HA @atom:*_bC=*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:C=_HC @atom:*_bC=*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:C=_N2 @atom:*_bC=*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:C=_N= @atom:*_bC=*_a*_d*_i* @atom:*_bN=*_a*_d*_i* - @bond:C=_NC @atom:*_bC=*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:C=_N~ @atom:*_bC=*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CA_Br @atom:*_bCA*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CA_C! @atom:*_bCA*_a*_d*_i* @atom:*_bC!*_a*_d*_i* - @bond:CA_C= @atom:*_bCA*_a*_d*_i* @atom:*_bC=*_a*_d*_i* - @bond:CA_CA @atom:*_bCA*_a*_d*_i* @atom:*_bCA*_a*_d*_i* - @bond:CA_CB @atom:*_bCA*_a*_d*_i* @atom:*_bCB*_a*_d*_i* - @bond:CA_CC @atom:*_bCA*_a*_d*_i* @atom:*_bCC*_a*_d*_i* - @bond:CA_CD @atom:*_bCA*_a*_d*_i* @atom:*_bCD*_a*_d*_i* - @bond:CA_CJ @atom:*_bCA*_a*_d*_i* @atom:*_bCJ*_a*_d*_i* - @bond:CA_CM @atom:*_bCA*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:CA_CN @atom:*_bCA*_a*_d*_i* @atom:*_bCN*_a*_d*_i* - @bond:CA_CT @atom:*_bCA*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CA_CW @atom:*_bCA*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:CA_CY @atom:*_bCA*_a*_d*_i* @atom:*_bCY*_a*_d*_i* - @bond:CA_CZ @atom:*_bCA*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:CA_Cl @atom:*_bCA*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CA_C| @atom:*_bCA*_a*_d*_i* @atom:*_bC|*_a*_d*_i* - @bond:CA_F~ @atom:*_bCA*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CA_HA @atom:*_bCA*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CA_I~ @atom:*_bCA*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CA_N2 @atom:*_bCA*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:CA_N3 @atom:*_bCA*_a*_d*_i* @atom:*_bN3*_a*_d*_i* - @bond:CA_NA @atom:*_bCA*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CA_NB @atom:*_bCA*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CA_NC @atom:*_bCA*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:CA_NO @atom:*_bCA*_a*_d*_i* @atom:*_bNO*_a*_d*_i* - @bond:CA_NT @atom:*_bCA*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:CA_NY @atom:*_bCA*_a*_d*_i* @atom:*_bNY*_a*_d*_i* - @bond:CA_NZ @atom:*_bCA*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* - @bond:CA_N~ @atom:*_bCA*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CA_OH @atom:*_bCA*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:CA_OS @atom:*_bCA*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CA_P~ @atom:*_bCA*_a*_d*_i* @atom:*_bP~*_a*_d*_i* - @bond:CA_SH @atom:*_bCA*_a*_d*_i* @atom:*_bSH*_a*_d*_i* - @bond:CA_S~ @atom:*_bCA*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:CB_C! @atom:*_bCB*_a*_d*_i* @atom:*_bC!*_a*_d*_i* - @bond:CB_CB @atom:*_bCB*_a*_d*_i* @atom:*_bCB*_a*_d*_i* - @bond:CB_CD @atom:*_bCB*_a*_d*_i* @atom:*_bCD*_a*_d*_i* - @bond:CB_CN @atom:*_bCB*_a*_d*_i* @atom:*_bCN*_a*_d*_i* - @bond:CB_CT @atom:*_bCB*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CB_CV @atom:*_bCB*_a*_d*_i* @atom:*_bCV*_a*_d*_i* - @bond:CB_NA @atom:*_bCB*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CB_NB @atom:*_bCB*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CB_NC @atom:*_bCB*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:CB_N§ @atom:*_bCB*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CB_OS @atom:*_bCB*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CC_CB @atom:*_bCC*_a*_d*_i* @atom:*_bCB*_a*_d*_i* - @bond:CC_CF @atom:*_bCC*_a*_d*_i* @atom:*_bCF*_a*_d*_i* - @bond:CC_CG @atom:*_bCC*_a*_d*_i* @atom:*_bCG*_a*_d*_i* - @bond:CC_CT @atom:*_bCC*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CC_CV @atom:*_bCC*_a*_d*_i* @atom:*_bCV*_a*_d*_i* - @bond:CC_CW @atom:*_bCC*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:CC_NA @atom:*_bCC*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CC_NB @atom:*_bCC*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CD_CC @atom:*_bCD*_a*_d*_i* @atom:*_bCC*_a*_d*_i* - @bond:CD_CD @atom:*_bCD*_a*_d*_i* @atom:*_bCD*_a*_d*_i* - @bond:CD_CN @atom:*_bCD*_a*_d*_i* @atom:*_bCN*_a*_d*_i* - @bond:CE_NB @atom:*_bCE*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CE_N§ @atom:*_bCE*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CF_CF @atom:*_bCF*_a*_d*_i* @atom:*_bCF*_a*_d*_i* - @bond:CF_F~ @atom:*_bCF*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CF_NB @atom:*_bCF*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CG_NA @atom:*_bCG*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CH_CH @atom:*_bCH*_a*_d*_i* @atom:*_bCH*_a*_d*_i* - @bond:CH_NT @atom:*_bCH*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:CH_N~ @atom:*_bCH*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CH_N§ @atom:*_bCH*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CH_OH @atom:*_bCH*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:CH_OS @atom:*_bCH*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CI_NC @atom:*_bCI*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:CJ_CJ @atom:*_bCJ*_a*_d*_i* @atom:*_bCJ*_a*_d*_i* - @bond:CJ_CM @atom:*_bCJ*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:CJ_N§ @atom:*_bCJ*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CK_H5 @atom:*_bCK*_a*_d*_i* @atom:*_bH5*_a*_d*_i* - @bond:CK_HA @atom:*_bCK*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CK_NA @atom:*_bCK*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CK_NB @atom:*_bCK*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CK_N§ @atom:*_bCK*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CM_Br @atom:*_bCM*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CM_C= @atom:*_bCM*_a*_d*_i* @atom:*_bC=*_a*_d*_i* - @bond:CM_CM @atom:*_bCM*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:CM_CT @atom:*_bCM*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CM_CY @atom:*_bCM*_a*_d*_i* @atom:*_bCY*_a*_d*_i* - @bond:CM_CZ @atom:*_bCM*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:CM_Cl @atom:*_bCM*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CM_F~ @atom:*_bCM*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CM_H4 @atom:*_bCM*_a*_d*_i* @atom:*_bH4*_a*_d*_i* - @bond:CM_HA @atom:*_bCM*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CM_HC @atom:*_bCM*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:CM_I~ @atom:*_bCM*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CM_NA @atom:*_bCM*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CM_NC @atom:*_bCM*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:CM_N~ @atom:*_bCM*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CM_N§ @atom:*_bCM*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CM_OH @atom:*_bCM*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:CM_OS @atom:*_bCM*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CM_S~ @atom:*_bCM*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:CN_NA @atom:*_bCN*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CO_C2 @atom:*_bCO*_a*_d*_i* @atom:*_bC2*_a*_d*_i* - @bond:CO_C3 @atom:*_bCO*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:CO_N§ @atom:*_bCO*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CO_OS @atom:*_bCO*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CP_C! @atom:*_bCP*_a*_d*_i* @atom:*_bC!*_a*_d*_i* - @bond:CP_CS @atom:*_bCP*_a*_d*_i* @atom:*_bCS*_a*_d*_i* - @bond:CP_CT @atom:*_bCP*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CP_HA @atom:*_bCP*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CP_NA @atom:*_bCP*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CP_NB @atom:*_bCP*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CP_NT @atom:*_bCP*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:CP_OH @atom:*_bCP*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:CP_OS @atom:*_bCP*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CP_SA__1 @atom:*_bCP*_a*_d*_i* @atom:*_bSA*_a*_d*_i* - @bond:CP_SA__2 @atom:*_bCP*_a*_d*_i* @atom:*_bSA*_a*_d*_i* - @bond:CP_SH @atom:*_bCP*_a*_d*_i* @atom:*_bSH*_a*_d*_i* - @bond:CP_S~ @atom:*_bCP*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:CQ_H5 @atom:*_bCQ*_a*_d*_i* @atom:*_bH5*_a*_d*_i* - @bond:CQ_HA @atom:*_bCQ*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CQ_N2 @atom:*_bCQ*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:CQ_NC @atom:*_bCQ*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:CQ_N~ @atom:*_bCQ*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CR_Br @atom:*_bCR*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CR_CS @atom:*_bCR*_a*_d*_i* @atom:*_bCS*_a*_d*_i* - @bond:CR_Cl @atom:*_bCR*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CR_F~ @atom:*_bCR*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CR_H5 @atom:*_bCR*_a*_d*_i* @atom:*_bH5*_a*_d*_i* - @bond:CR_HA @atom:*_bCR*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CR_I~ @atom:*_bCR*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CR_N2 @atom:*_bCR*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:CR_NA @atom:*_bCR*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CR_NB @atom:*_bCR*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CR_NC @atom:*_bCR*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:CR_NS @atom:*_bCR*_a*_d*_i* @atom:*_bNS*_a*_d*_i* - @bond:CR_NX @atom:*_bCR*_a*_d*_i* @atom:*_bNX*_a*_d*_i* - @bond:CR_SA @atom:*_bCR*_a*_d*_i* @atom:*_bSA*_a*_d*_i* - @bond:CR_S~ @atom:*_bCR*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:CS_Br @atom:*_bCS*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CS_CB @atom:*_bCS*_a*_d*_i* @atom:*_bCB*_a*_d*_i* - @bond:CS_CS @atom:*_bCS*_a*_d*_i* @atom:*_bCS*_a*_d*_i* - @bond:CS_CT @atom:*_bCS*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CS_CW @atom:*_bCS*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:CS_Cl @atom:*_bCS*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CS_F~ @atom:*_bCS*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CS_HA @atom:*_bCS*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CS_I~ @atom:*_bCS*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CS_NZ @atom:*_bCS*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* - @bond:CT_Br @atom:*_bCT*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CT_C+ @atom:*_bCT*_a*_d*_i* @atom:*_bC+*_a*_d*_i* - @bond:CT_C2 @atom:*_bCT*_a*_d*_i* @atom:*_bC2*_a*_d*_i* - @bond:CT_C3 @atom:*_bCT*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:CT_CO @atom:*_bCT*_a*_d*_i* @atom:*_bCO*_a*_d*_i* - @bond:CT_CT @atom:*_bCT*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CT_CU @atom:*_bCT*_a*_d*_i* @atom:*_bCU*_a*_d*_i* - @bond:CT_CZ @atom:*_bCT*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:CT_Cl @atom:*_bCT*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CT_F~ @atom:*_bCT*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CT_HC @atom:*_bCT*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:CT_I~ @atom:*_bCT*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CT_N2 @atom:*_bCT*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:CT_N3 @atom:*_bCT*_a*_d*_i* @atom:*_bN3*_a*_d*_i* - @bond:CT_NA @atom:*_bCT*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CT_NC @atom:*_bCT*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:CT_NE @atom:*_bCT*_a*_d*_i* @atom:*_bNE*_a*_d*_i* - @bond:CT_NM @atom:*_bCT*_a*_d*_i* @atom:*_bNM*_a*_d*_i* - @bond:CT_NO @atom:*_bCT*_a*_d*_i* @atom:*_bNO*_a*_d*_i* - @bond:CT_NT @atom:*_bCT*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:CT_NY @atom:*_bCT*_a*_d*_i* @atom:*_bNY*_a*_d*_i* - @bond:CT_NZ @atom:*_bCT*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* - @bond:CT_N^ @atom:*_bCT*_a*_d*_i* @atom:*_bN^*_a*_d*_i* - @bond:CT_N~ @atom:*_bCT*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CT_N§ @atom:*_bCT*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CT_OH @atom:*_bCT*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:CT_OS @atom:*_bCT*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CT_P+ @atom:*_bCT*_a*_d*_i* @atom:*_bP+*_a*_d*_i* - @bond:CT_P~ @atom:*_bCT*_a*_d*_i* @atom:*_bP~*_a*_d*_i* - @bond:CT_SH @atom:*_bCT*_a*_d*_i* @atom:*_bSH*_a*_d*_i* - @bond:CT_S~ @atom:*_bCT*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:CU_Br @atom:*_bCU*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CU_CA @atom:*_bCU*_a*_d*_i* @atom:*_bCA*_a*_d*_i* - @bond:CU_CS @atom:*_bCU*_a*_d*_i* @atom:*_bCS*_a*_d*_i* - @bond:CU_CW @atom:*_bCU*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:CU_CZ @atom:*_bCU*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:CU_Cl @atom:*_bCU*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CU_F~ @atom:*_bCU*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CU_HA @atom:*_bCU*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CU_I~ @atom:*_bCU*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CU_NB @atom:*_bCU*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CU_N~ @atom:*_bCU*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CV_Br @atom:*_bCV*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CV_CT @atom:*_bCV*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CV_CW @atom:*_bCV*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:CV_Cl @atom:*_bCV*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CV_F~ @atom:*_bCV*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CV_H4 @atom:*_bCV*_a*_d*_i* @atom:*_bH4*_a*_d*_i* - @bond:CV_HA @atom:*_bCV*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CV_I~ @atom:*_bCV*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CV_NB @atom:*_bCV*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CW_Br @atom:*_bCW*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CW_C=__1 @atom:*_bCW*_a*_d*_i* @atom:*_bC=*_a*_d*_i* - @bond:CW_C=__2 @atom:*_bCW*_a*_d*_i* @atom:*_bC=*_a*_d*_i* - @bond:CW_CM @atom:*_bCW*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:CW_CT @atom:*_bCW*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CW_CW @atom:*_bCW*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:CW_CY @atom:*_bCW*_a*_d*_i* @atom:*_bCY*_a*_d*_i* - @bond:CW_Cl @atom:*_bCW*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CW_F~ @atom:*_bCW*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CW_H4 @atom:*_bCW*_a*_d*_i* @atom:*_bH4*_a*_d*_i* - @bond:CW_HA @atom:*_bCW*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CW_I~ @atom:*_bCW*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CW_NA @atom:*_bCW*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CW_NB @atom:*_bCW*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CW_NT @atom:*_bCW*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:CW_N~ @atom:*_bCW*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CW_OA @atom:*_bCW*_a*_d*_i* @atom:*_bOA*_a*_d*_i* - @bond:CW_OS @atom:*_bCW*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CW_SA @atom:*_bCW*_a*_d*_i* @atom:*_bSA*_a*_d*_i* - @bond:CW_S~ @atom:*_bCW*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:CX_CT @atom:*_bCX*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CX_CX @atom:*_bCX*_a*_d*_i* @atom:*_bCX*_a*_d*_i* - @bond:CX_HA @atom:*_bCX*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CX_NA @atom:*_bCX*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CY_CP @atom:*_bCY*_a*_d*_i* @atom:*_bCP*_a*_d*_i* - @bond:CY_CT @atom:*_bCY*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CY_CY @atom:*_bCY*_a*_d*_i* @atom:*_bCY*_a*_d*_i* - @bond:CY_CZ @atom:*_bCY*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:CY_HC @atom:*_bCY*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:CY_NT @atom:*_bCY*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:CY_N^ @atom:*_bCY*_a*_d*_i* @atom:*_bN^*_a*_d*_i* - @bond:CY_N~ @atom:*_bCY*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CY_O^ @atom:*_bCY*_a*_d*_i* @atom:*_bO^*_a*_d*_i* - @bond:CY_S~ @atom:*_bCY*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:CZ_Br @atom:*_bCZ*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CZ_CZ @atom:*_bCZ*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:CZ_Cl @atom:*_bCZ*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CZ_F~ @atom:*_bCZ*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CZ_NZ @atom:*_bCZ*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* - @bond:CZ_S~ @atom:*_bCZ*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:C^_CY @atom:*_bC^*_a*_d*_i* @atom:*_bCY*_a*_d*_i* - @bond:C^_N^ @atom:*_bC^*_a*_d*_i* @atom:*_bN^*_a*_d*_i* - @bond:C^_O~ @atom:*_bC^*_a*_d*_i* @atom:*_bO~*_a*_d*_i* - @bond:C|_C! @atom:*_bC|*_a*_d*_i* @atom:*_bC!*_a*_d*_i* - @bond:C|_C= @atom:*_bC|*_a*_d*_i* @atom:*_bC=*_a*_d*_i* - @bond:C|_CT @atom:*_bC|*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:C|_CZ @atom:*_bC|*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:C|_C| @atom:*_bC|*_a*_d*_i* @atom:*_bC|*_a*_d*_i* - @bond:C|_HA @atom:*_bC|*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:C|_HC @atom:*_bC|*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:C|_NC @atom:*_bC|*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:C~_Br @atom:*_bC~*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:C~_C2 @atom:*_bC~*_a*_d*_i* @atom:*_bC2*_a*_d*_i* - @bond:C~_C3 @atom:*_bC~*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:C~_CA @atom:*_bC~*_a*_d*_i* @atom:*_bCA*_a*_d*_i* - @bond:C~_CB @atom:*_bC~*_a*_d*_i* @atom:*_bCB*_a*_d*_i* - @bond:C~_CD @atom:*_bC~*_a*_d*_i* @atom:*_bCD*_a*_d*_i* - @bond:C~_CH @atom:*_bC~*_a*_d*_i* @atom:*_bCH*_a*_d*_i* - @bond:C~_CJ @atom:*_bC~*_a*_d*_i* @atom:*_bCJ*_a*_d*_i* - @bond:C~_CM @atom:*_bC~*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:C~_CT @atom:*_bC~*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:C~_CV @atom:*_bC~*_a*_d*_i* @atom:*_bCV*_a*_d*_i* - @bond:C~_CW @atom:*_bC~*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:C~_CZ @atom:*_bC~*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:C~_Cl @atom:*_bC~*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:C~_C~ @atom:*_bC~*_a*_d*_i* @atom:*_bC~*_a*_d*_i* - @bond:C~_F~ @atom:*_bC~*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:C~_N= @atom:*_bC~*_a*_d*_i* @atom:*_bN=*_a*_d*_i* - @bond:C~_NA @atom:*_bC~*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:C~_NC @atom:*_bC~*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:C~_NM @atom:*_bC~*_a*_d*_i* @atom:*_bNM*_a*_d*_i* - @bond:C~_NT @atom:*_bC~*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:C~_NZ @atom:*_bC~*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* - @bond:C~_N~ @atom:*_bC~*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:C~_N§ @atom:*_bC~*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:C~_O2 @atom:*_bC~*_a*_d*_i* @atom:*_bO2*_a*_d*_i* - @bond:C~_OH @atom:*_bC~*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:C~_OS @atom:*_bC~*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:C~_O~ @atom:*_bC~*_a*_d*_i* @atom:*_bO~*_a*_d*_i* - @bond:C~_S= @atom:*_bC~*_a*_d*_i* @atom:*_bS=*_a*_d*_i* - @bond:C°_CM @atom:*_bC°*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:C°_O~ @atom:*_bC°*_a*_d*_i* @atom:*_bO~*_a*_d*_i* - @bond:D3_D3 @atom:*_bD3*_a*_d*_i* @atom:*_bD3*_a*_d*_i* - @bond:DM_Br @atom:*_bDM*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:DM_CA @atom:*_bDM*_a*_d*_i* @atom:*_bCA*_a*_d*_i* - @bond:DM_CM @atom:*_bDM*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:DM_CT @atom:*_bDM*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:DM_CZ @atom:*_bDM*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:DM_Cl @atom:*_bDM*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:DM_D3 @atom:*_bDM*_a*_d*_i* @atom:*_bD3*_a*_d*_i* - @bond:DM_DM @atom:*_bDM*_a*_d*_i* @atom:*_bDM*_a*_d*_i* - @bond:DM_F~ @atom:*_bDM*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:DM_HA @atom:*_bDM*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:DM_HC @atom:*_bDM*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:DM_HO @atom:*_bDM*_a*_d*_i* @atom:*_bHO*_a*_d*_i* - @bond:DM_HS @atom:*_bDM*_a*_d*_i* @atom:*_bHS*_a*_d*_i* - @bond:DM_H~ @atom:*_bDM*_a*_d*_i* @atom:*_bH~*_a*_d*_i* - @bond:DM_I~ @atom:*_bDM*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:DM_N3 @atom:*_bDM*_a*_d*_i* @atom:*_bN3*_a*_d*_i* - @bond:DM_NB @atom:*_bDM*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:DM_NC @atom:*_bDM*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:DM_NT @atom:*_bDM*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:DM_N~ @atom:*_bDM*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:DM_OH @atom:*_bDM*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:DM_ON @atom:*_bDM*_a*_d*_i* @atom:*_bON*_a*_d*_i* - @bond:DM_OS @atom:*_bDM*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:DM_OY @atom:*_bDM*_a*_d*_i* @atom:*_bOY*_a*_d*_i* - @bond:DM_O~ @atom:*_bDM*_a*_d*_i* @atom:*_bO~*_a*_d*_i* - @bond:DM_SZ @atom:*_bDM*_a*_d*_i* @atom:*_bSZ*_a*_d*_i* - @bond:DM_S~ @atom:*_bDM*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:H2_N2 @atom:*_bH2*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:H2_N~ @atom:*_bH2*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:H3_N2 @atom:*_bH3*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:H3_N3 @atom:*_bH3*_a*_d*_i* @atom:*_bN3*_a*_d*_i* - @bond:HC_CO @atom:*_bHC*_a*_d*_i* @atom:*_bCO*_a*_d*_i* - @bond:HC_CZ @atom:*_bHC*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:HC_C~ @atom:*_bHC*_a*_d*_i* @atom:*_bC~*_a*_d*_i* - @bond:HC_HC @atom:*_bHC*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:HO_OH @atom:*_bHO*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:HO_OS @atom:*_bHO*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:HS_SH @atom:*_bHS*_a*_d*_i* @atom:*_bSH*_a*_d*_i* - @bond:H~_N2 @atom:*_bH~*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:H~_N3 @atom:*_bH~*_a*_d*_i* @atom:*_bN3*_a*_d*_i* - @bond:H~_NA @atom:*_bH~*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:H~_NT @atom:*_bH~*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:H~_N~ @atom:*_bH~*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:H~_N§ @atom:*_bH~*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:NA_NB @atom:*_bNA*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:NB_NB @atom:*_bNB*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:NB_SA @atom:*_bNB*_a*_d*_i* @atom:*_bSA*_a*_d*_i* - @bond:NB_S~ @atom:*_bNB*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:NC_H~ @atom:*_bNC*_a*_d*_i* @atom:*_bH~*_a*_d*_i* - @bond:NC_NC @atom:*_bNC*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:NC_NZ @atom:*_bNC*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* - @bond:NC_ON @atom:*_bNC*_a*_d*_i* @atom:*_bON*_a*_d*_i* - @bond:NE_C~ @atom:*_bNE*_a*_d*_i* @atom:*_bC~*_a*_d*_i* - @bond:NE_H~ @atom:*_bNE*_a*_d*_i* @atom:*_bH~*_a*_d*_i* - @bond:NO_ON @atom:*_bNO*_a*_d*_i* @atom:*_bON*_a*_d*_i* - @bond:NS_CT @atom:*_bNS*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:NS_CW @atom:*_bNS*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:NT_NT @atom:*_bNT*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:NT_OH @atom:*_bNT*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:NT_OS @atom:*_bNT*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:NX_C! @atom:*_bNX*_a*_d*_i* @atom:*_bC!*_a*_d*_i* - @bond:NX_CW @atom:*_bNX*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:NX_NB @atom:*_bNX*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:NY_H~ @atom:*_bNY*_a*_d*_i* @atom:*_bH~*_a*_d*_i* - @bond:NZ_NZ @atom:*_bNZ*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* - @bond:N~_OH @atom:*_bN~*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:N~_ON @atom:*_bN~*_a*_d*_i* @atom:*_bON*_a*_d*_i* - @bond:N~_OS @atom:*_bN~*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:N~_S~ @atom:*_bN~*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:O2_P~ @atom:*_bO2*_a*_d*_i* @atom:*_bP~*_a*_d*_i* - @bond:OA_CR @atom:*_bOA*_a*_d*_i* @atom:*_bCR*_a*_d*_i* - @bond:OA_NB @atom:*_bOA*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:OH_CO @atom:*_bOH*_a*_d*_i* @atom:*_bCO*_a*_d*_i* - @bond:OH_P~ @atom:*_bOH*_a*_d*_i* @atom:*_bP~*_a*_d*_i* - @bond:OS_CR @atom:*_bOS*_a*_d*_i* @atom:*_bCR*_a*_d*_i* - @bond:OS_Cl @atom:*_bOS*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:OS_NB @atom:*_bOS*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:OS_OH @atom:*_bOS*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:OS_OS @atom:*_bOS*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:OS_P~ @atom:*_bOS*_a*_d*_i* @atom:*_bP~*_a*_d*_i* - @bond:O~_P~ @atom:*_bO~*_a*_d*_i* @atom:*_bP~*_a*_d*_i* - @bond:SY_C3 @atom:*_bSY*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:SY_C8 @atom:*_bSY*_a*_d*_i* @atom:*_bC8*_a*_d*_i* - @bond:SY_CA @atom:*_bSY*_a*_d*_i* @atom:*_bCA*_a*_d*_i* - @bond:SY_CM @atom:*_bSY*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:SY_CT @atom:*_bSY*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:SY_F~ @atom:*_bSY*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:SY_NT @atom:*_bSY*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:SY_N~ @atom:*_bSY*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:SY_OH @atom:*_bSY*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:SY_OS @atom:*_bSY*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:SY_OY @atom:*_bSY*_a*_d*_i* @atom:*_bOY*_a*_d*_i* - @bond:SZ_CT @atom:*_bSZ*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:SZ_OY @atom:*_bSZ*_a*_d*_i* @atom:*_bOY*_a*_d*_i* - @bond:Si_Br @atom:*_bSi*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:Si_CA @atom:*_bSi*_a*_d*_i* @atom:*_bCA*_a*_d*_i* - @bond:Si_CT @atom:*_bSi*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:Si_Cl @atom:*_bSi*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:Si_F~ @atom:*_bSi*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:Si_H~ @atom:*_bSi*_a*_d*_i* @atom:*_bH~*_a*_d*_i* - @bond:Si_I~ @atom:*_bSi*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:Si_NT @atom:*_bSi*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:Si_OH @atom:*_bSi*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:Si_OS @atom:*_bSi*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:Si_P~ @atom:*_bSi*_a*_d*_i* @atom:*_bP~*_a*_d*_i* - @bond:Si_Si @atom:*_bSi*_a*_d*_i* @atom:*_bSi*_a*_d*_i* - @bond:Si_S~ @atom:*_bSi*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:S~_S~ @atom:*_bS~*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:U~_OU @atom:*_bU~*_a*_d*_i* @atom:*_bOU*_a*_d*_i* - @bond:XB_Br @atom:*_bXB*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:XC_Cl @atom:*_bXC*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:XI_I~ @atom:*_bXI*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:Zn_N~ @atom:*_bZn*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:Zn_OH @atom:*_bZn*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:tipO_tipH @atom:*_btipO*_a*_d*_i* @atom:*_btipH*_a*_d*_i* - @bond:spcO_spcH @atom:*_bspcO*_a*_d*_i* @atom:*_bspcH*_a*_d*_i* - @bond:opcO_opcH @atom:*_bopcO*_a*_d*_i* @atom:*_bopcH*_a*_d*_i* - } # (end of bonds by type) - - - # ------- Angle Interactions: ------- - # https://docs.lammps.org/angle_harmonic.html - # Syntax: - # angle_coeff AngleTypeName parameters... - - - write_once("In Settings") { - angle_coeff @angle:C£_C2_CH 63.0 115.6 # TRP(OL) - angle_coeff @angle:C£_CB_CA 85. 134.9 # TRP(OL) - angle_coeff @angle:C£_CB_CC 85. 108.8 # TRP(OL) - angle_coeff @angle:C£_CB_CD 85. 134.9 # TRP(OL) - angle_coeff @angle:C£_CB_CN 85. 108.8 # TRP(OL) - angle_coeff @angle:C£_CC_NA 70. 108.7 # TRP(OL) - angle_coeff @angle:C£_CG_NA 70. 108.7 # TRP(OL) - angle_coeff @angle:C£_CT_CT 63.0 115.6 # TRP(OL) - angle_coeff @angle:C£_CT_HC 35. 109.5 # - angle_coeff @angle:C2_C£_CB 70. 128.6 # TRP(OL) - angle_coeff @angle:C2_C£_CC 70. 125. # TRP(OL) - angle_coeff @angle:C2_C£_CG 70. 125. # TRP(OL) - angle_coeff @angle:C2_C£_CW 70. 125. # TRP(OL) - angle_coeff @angle:CB_C£_CG 85. 106.4 # TRP(OL) - angle_coeff @angle:CB_C£_CT 70. 128.6 # TRP(OL) - angle_coeff @angle:CB_C£_CW 85. 106.4 # TRP(OL) - angle_coeff @angle:CT_C£_CW 70. 125. # TRP(OL) - angle_coeff @angle:HC_C£_CB 35. 126.8 # - angle_coeff @angle:HC_C£_CW 35. 126.8 # - angle_coeff @angle:Br_CM_HC 60. 114.0 # wlj - angle_coeff @angle:Br_CT_Br 78. 111.7 # wlj - angle_coeff @angle:Br_Si_CT 35. 110.5 # wlj - angle_coeff @angle:B~_OS_CT 92.6 108.6 # wlj - temp borate B3LYP - angle_coeff @angle:C!_C!_NA 63. 116.6 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C!_C!_NC 70. 120.0 # wlj 11/28/17 - angle_coeff @angle:C!_C=_C= 70. 118.1 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C!_C=_HA 35. 120.0 # wlj - angle_coeff @angle:C!_CA_C! 63. 120. # wlj - angle_coeff @angle:C!_CA_HA 35. 120. # wlj - angle_coeff @angle:C!_CA_NC 70. 124.0 # wlj " " " " - angle_coeff @angle:C!_CA_OH 70. 120. # MKD synonym for CA-CA-OH - angle_coeff @angle:C!_CB_CB 85. 117.3 # ADE - angle_coeff @angle:C!_CR_NA 70. 123.1 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C!_CR_NB 70. 125.2 # MKD MP2(full)/6-311G(d,p) changed from 130.0 - angle_coeff @angle:C!_CR_OS 70. 122.0 # wlj 12/06 - angle_coeff @angle:C!_CV_NB 35. 121.7 # wlj 6/13 - angle_coeff @angle:C!_CW_NA 70. 121.6 # wlj - angle_coeff @angle:C!_CW_NS 70. 121.6 # MKD synonym for C!-CW-NA - angle_coeff @angle:C!_CW_OS 70. 117.3 # MKD MP2(full)/6-311G(d,p) changed from 121.6 - angle_coeff @angle:C!_NA_CW 63. 125.2 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C!_NA_H~ 35. 118.0 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C!_NA_NB 63. 119.9 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C!_NC_DM 5.0 120.0 # wlj 8/07 - angle_coeff @angle:C!_NC_NC 70. 117.0 # MKD synonym for CA-NC-NC - angle_coeff @angle:C!_NE_C~ 63. 124.0 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:C!_NX_NB 63. 119.9 # MKD synonym for C!-NA-NB - angle_coeff @angle:C!_N~_S~ 70. 117. # wlj - angle_coeff @angle:C2_C2_C2 63.0 112.4 # PRO,LYS - angle_coeff @angle:C2_C2_C3 63.0 112.4 # alkanes - angle_coeff @angle:C2_C2_CA 63.0 112.4 # from C2-C2-C3 alkanes for SKF8 - angle_coeff @angle:C2_C2_CH 63.0 112.4 # MET - angle_coeff @angle:C2_C2_CO 63.0 112.4 # " - angle_coeff @angle:C2_C2_F~ 50. 109.5 # - angle_coeff @angle:C2_C2_N2 80.0 111.2 # ARG JCP 76, 1439 - angle_coeff @angle:C2_C2_N3 80.0 111.2 # LYS(OL) JCP 76, 1439 - angle_coeff @angle:C2_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:C2_C2_N~ 80.0 111.2 # PRO JCP 76, 1439 - angle_coeff @angle:C2_C2_OH 80.0 109.5 # alcohols - angle_coeff @angle:C2_C2_OS 80.0 109.5 # THF fit - angle_coeff @angle:C2_C2_S~ 50. 114.7 # MET SCHERAGA JPC 79,1428 - angle_coeff @angle:C2_C7_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C2_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C2_C8_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C2_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C2_C8_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C2_CA_CA 70. 120. # PHE(OL) - angle_coeff @angle:C2_CA_CB 70. 128.6 # TRP(OL) - angle_coeff @angle:C2_CA_CD 70. 120. # PHE(OL) - angle_coeff @angle:C2_CC_CF 70. 131.9 # HIS(OL) - angle_coeff @angle:C2_CC_CG 70. 129.05 # HIS(OL) - angle_coeff @angle:C2_CC_CV 70. 131.9 # HIS(OL) - angle_coeff @angle:C2_CC_CW 70. 129.05 # HIS(OL) - angle_coeff @angle:C2_CC_NA 70. 122.2 # HIS(OL) - angle_coeff @angle:C2_CC_NB 70. 121.05 # HIS(OL) - angle_coeff @angle:C2_CD_CD 70. 120. # PHE(OL) - angle_coeff @angle:C2_CH_C2 63.0 112.4 # alkanes - angle_coeff @angle:C2_CH_C3 63.0 112.4 # alkanes - angle_coeff @angle:C2_CH_CA 63.0 112.4 # from C2-CH-C3 alkanes for SKF8 - angle_coeff @angle:C2_CH_CH 63.0 111.5 # SUG,ILE - angle_coeff @angle:C2_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:C2_CH_N~ 80.0 109.7 # ALA JACS 94, 2657 - angle_coeff @angle:C2_CH_N§ 80.0 109.5 # SUG - angle_coeff @angle:C2_CH_OH 80.0 109.5 # alcohols - angle_coeff @angle:C2_CH_OS 80.0 109.5 # SUG - angle_coeff @angle:C2_CO_OS 80.0 109.5 # " - angle_coeff @angle:C2_CS_CC 70. 125. # - angle_coeff @angle:C2_CS_CG 70. 125. # - angle_coeff @angle:C2_CS_CW 70. 125. # - angle_coeff @angle:C2_CT_C2 40. 109.5 # - angle_coeff @angle:C2_CT_C3 40. 109.5 # - angle_coeff @angle:C2_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:C2_C~_N~ 70. 116.6 # GLY GELIN - angle_coeff @angle:C2_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 - angle_coeff @angle:C2_C~_O~ 80. 120.4 # ASN(OL) GELIN - angle_coeff @angle:C2_N2_CA 50. 123.2 # ARG(OL) - angle_coeff @angle:C2_N2_H2 35. 118.4 # ARG(OL) - angle_coeff @angle:C2_N2_H3 35. 118.4 # ARG(OL) - angle_coeff @angle:C2_N3_H3 35. 109.5 # LYS - angle_coeff @angle:C2_NT_C2 51.8 107.2 # " - angle_coeff @angle:C2_NT_C3 51.8 107.2 # " - angle_coeff @angle:C2_NT_H~ 43.2 108.1 # wlj MM3 based - angle_coeff @angle:C2_N~_C3 50. 121.9 # - angle_coeff @angle:C2_N~_CH 50. 118. # PRO(OL) DETAR JACS 99,1232 - angle_coeff @angle:C2_N~_H~ 38. 118.4 # AA(OL) - angle_coeff @angle:C2_OH_HO 55.0 108.5 # SUG,SER(OL,mod) - angle_coeff @angle:C2_OS_C2 100.0 111.8 # DME based - angle_coeff @angle:C2_OS_C3 100.0 111.8 # DME based - angle_coeff @angle:C2_OS_CO 100.0 113.0 # " - angle_coeff @angle:C2_OS_HO 55.0 108.5 # SUG - angle_coeff @angle:C2_OS_P~ 100.0 120.5 # SUG(OL) - angle_coeff @angle:C2_SH_HS 44. 96.0 # CYS(OL) - angle_coeff @angle:C2_SH_LP 150. 96.7 # - angle_coeff @angle:C2_S~_C3 62. 98.9 # MET(OL) - angle_coeff @angle:C2_S~_LP 150. 96.7 # - angle_coeff @angle:C2_S~_S~ 68. 103.7 # CYX(OL) SCHERAGA JPC 79,1428 - angle_coeff @angle:C3_C2_C3 63.0 112.4 # alkanes - angle_coeff @angle:C3_C2_CH 63.0 112.4 # ILE - angle_coeff @angle:C3_C2_CO 63.0 112.4 # " - angle_coeff @angle:C3_C2_CT 63.0 112.4 # from C3-C2-CH ILE, alkanes for SKF8 - angle_coeff @angle:C3_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:C3_C2_OH 80.0 109.5 # alcohols - angle_coeff @angle:C3_C2_OS 80.0 109.5 # MEE - angle_coeff @angle:C3_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C3_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C3_CH_C3 63.0 111.5 # VAL - angle_coeff @angle:C3_CH_CH 63.0 111.5 # ILE - angle_coeff @angle:C3_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:C3_CH_N~ 80. 109.5 # ** - angle_coeff @angle:C3_CH_OH 80.0 109.5 # THR - angle_coeff @angle:C3_CH_OS 80.0 109.5 # wlj - guess - angle_coeff @angle:C3_CM_CJ 85. 119.7 # THY - angle_coeff @angle:C3_CO_C3 40.0 109.5 # " - angle_coeff @angle:C3_CO_OS 80.0 109.5 # " - angle_coeff @angle:C3_CT_C3 40. 109.5 # - angle_coeff @angle:C3_CT_C~ 63. 109.5 # from CA-CT-CT - angle_coeff @angle:C3_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:C3_C~_N~ 70. 116.6 # ACET(OL) BENEDETTI - angle_coeff @angle:C3_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 - angle_coeff @angle:C3_C~_O~ 80. 120.4 # ACET(OL) - angle_coeff @angle:C3_N2_CA 50. 123.2 # ARG(OL) - angle_coeff @angle:C3_N2_H2 35. 118.4 # ARG(OL) - angle_coeff @angle:C3_N3_H3 35. 109.5 # - angle_coeff @angle:C3_NT_C3 51.8 107.2 # " - angle_coeff @angle:C3_NT_H~ 43.2 108.1 # wlj MM3 based - angle_coeff @angle:C3_N~_H~ 38. 118.4 # - angle_coeff @angle:C3_N§_CB 70. 125.8 # 9 methylated guan,aden - angle_coeff @angle:C3_N§_CE 70. 128.8 # Methylated purines - angle_coeff @angle:C3_N§_CK 70. 128.8 # - angle_coeff @angle:C3_OH_HO 55.0 108.5 # SUG,SER(OL,mod) - angle_coeff @angle:C3_OS_CO 100.0 113.0 # " - angle_coeff @angle:C3_OS_P~ 100.0 120.5 # DMPhos based - angle_coeff @angle:C3_SH_HS 44. 96.0 # CYS(OL) - angle_coeff @angle:C3_SH_LP 150. 96.7 # - angle_coeff @angle:C3_S~_LP 150. 96.7 # - angle_coeff @angle:C3_S~_S~ 68. 103.7 # CYX(OL) SCHERAGA JPC 79,1428 - angle_coeff @angle:C7_C7_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C7_C7_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C7_C7_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C7_C7_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C7_C7_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C7_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C7_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C7_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C7_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C7_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C7_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C8_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C8_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C8_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C8_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C8_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C8_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_SY_C3 62. 98.9 # - angle_coeff @angle:C9_C7_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C7_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C7_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C7_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C7_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C7_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C8_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C8_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C8_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C8_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C8_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C8_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C8_SY 70. 118. # - angle_coeff @angle:C=_C!_C! 63. 123.9 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C=_C!_CR 63. 126.0 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C=_C!_CS 63. 124.2 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C=_C!_CW 63. 124.7 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C=_C!_NA 70. 119.6 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C=_C!_NX 63. 123.8 # MKD MP2(full)/6-311G(d,p) - new - external NA connected to pyridone - angle_coeff @angle:C=_C=_CT 70. 124.0 # wlj - angle_coeff @angle:C=_C=_HA 35. 120.0 # wlj - angle_coeff @angle:C=_C=_HC 35. 120.0 # wlj - angle_coeff @angle:C=_CA_NC 70. 121.5 # - angle_coeff @angle:C=_CM_CM 85. 117.0 # - angle_coeff @angle:C=_CM_C~ 85. 121.7 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C=_CM_HA 35. 120.0 # wlj - angle_coeff @angle:C=_CM_HC 35. 120.0 # wlj - angle_coeff @angle:C=_CM_OH 70. 123. # wlj - angle_coeff @angle:C=_CM_OS 70. 123. # wlj - angle_coeff @angle:C=_CT_HC 35. 109.5 # wlj - angle_coeff @angle:C=_CZ_CZ 160. 180. # wlj - angle_coeff @angle:C=_CZ_NZ 150. 180. # wlj - angle_coeff @angle:C=_C|_CT 70. 124.0 # wlj - angle_coeff @angle:C=_C|_HC 35. 120.0 # wlj - angle_coeff @angle:C=_C~_CT 70. 116. # wlj - angle_coeff @angle:C=_C~_HC 80. 116. # wlj - angle_coeff @angle:C=_C~_O~ 80. 124. # wlj - angle_coeff @angle:C=_N~_H~ 35. 119.8 # wlj - angle_coeff @angle:CA_Br_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CA_Br_XB 200. 180.0 # wlj 9/11 halogen bonding - angle_coeff @angle:CA_C!_C! 63. 120. # wlj - angle_coeff @angle:CA_C!_CA 63. 120. # wlj - angle_coeff @angle:CA_C!_CB 63. 120. # wlj - angle_coeff @angle:CA_C!_CR 63. 120. # wlj - angle_coeff @angle:CA_C!_CS 63. 120. # wlj - angle_coeff @angle:CA_C!_CU 63. 120. # wlj - angle_coeff @angle:CA_C!_CV 63. 120. # wlj - angle_coeff @angle:CA_C!_CW 63. 120. # wlj - angle_coeff @angle:CA_C!_NC 70. 124.0 # wlj " " " " - angle_coeff @angle:CA_C!_NE 63. 120.0 # MKD - angle_coeff @angle:CA_C2_CH 63. 114. # PHE(OL) SCH JPC 79,2379 - angle_coeff @angle:CA_C=_CM 85. 117.0 # - angle_coeff @angle:CA_C=_HC 35. 123.3 # - angle_coeff @angle:CA_CA_Br 75. 120.0 # wlj - angle_coeff @angle:CA_CA_C! 63. 120. # wlj - angle_coeff @angle:CA_CA_C= 70. 124. # wlj - angle_coeff @angle:CA_CA_CA 63. 120. # PHE(OL) - angle_coeff @angle:CA_CA_CB 63. 120. # wlj - angle_coeff @angle:CA_CA_CC 85. 120. # Added DSM (from CA-CA-CA) - angle_coeff @angle:CA_CA_CM 70. 124. # wlj/mp - angle_coeff @angle:CA_CA_CN 85. 120. # TRP(OL) - angle_coeff @angle:CA_CA_CT 70. 120. # PHE(OL) - angle_coeff @angle:CA_CA_CW 70. 107.4 # wlj 1/97 based on pyrrole - angle_coeff @angle:CA_CA_CY 70. 120.7 # " - angle_coeff @angle:CA_CA_CZ 70. 120. # wlj - angle_coeff @angle:CA_CA_Cl 75. 120.0 # wlj - angle_coeff @angle:CA_CA_C| 70. 124. # wlj/mp - angle_coeff @angle:CA_CA_DM 10.0 90. # dummy - angle_coeff @angle:CA_CA_F~ 80. 120.0 # wlj - angle_coeff @angle:CA_CA_HA 35. 120. # - angle_coeff @angle:CA_CA_I~ 75. 120.0 # wlj - angle_coeff @angle:CA_CA_N2 70. 120.1 # wlj - angle_coeff @angle:CA_CA_N3 70. 120. # wlj anilinium - angle_coeff @angle:CA_CA_NA 70. 108.7 # TRP(OL) - angle_coeff @angle:CA_CA_NB 70. 108.7 # Added DSM (from CA-CA-NA) - angle_coeff @angle:CA_CA_NC 70. 124.0 # wlj " " " " - angle_coeff @angle:CA_CA_NO 85. 120.0 # wlj nitro - angle_coeff @angle:CA_CA_NT 70. 120. # wlj/rr anilines - angle_coeff @angle:CA_CA_NZ 80. 120. # wlj 10/04 " - angle_coeff @angle:CA_CA_N~ 70. 120.0 # Added DSM (from CA-CA-NA) - angle_coeff @angle:CA_CA_OH 70. 120. # - angle_coeff @angle:CA_CA_OS 70. 120. # wlj - angle_coeff @angle:CA_CA_SH 70. 120. # wlj - angle_coeff @angle:CA_CA_Si 45. 121.0 # wlj - angle_coeff @angle:CA_CB_CA 85. 134.9 # TRP(OL) - angle_coeff @angle:CA_CB_CB 85. 117.3 # ADE - angle_coeff @angle:CA_CB_CC 85. 108.8 # TRP(OL) - angle_coeff @angle:CA_CB_CN 85. 116.2 # TRP - angle_coeff @angle:CA_CB_CT 70. 120. # Added DSM (from CA-CA-CT) - angle_coeff @angle:CA_CB_NB 70. 132.4 # ADE - angle_coeff @angle:CA_CB_NC 70. 118.4 # wlj 7/14 - angle_coeff @angle:CA_CC_NA 70. 132.8 # TRP(OL) - angle_coeff @angle:CA_CD_CD 85. 120. # PHE - angle_coeff @angle:CA_CF_F~ 50. 109.5 # wlj - angle_coeff @angle:CA_CH_OS 80.0 109.5 # SUG from AMBER/BOSS for SKF8 - angle_coeff @angle:CA_CJ_CJ 85. 117.0 # CYT - angle_coeff @angle:CA_CM_CM 85. 117.0 # - angle_coeff @angle:CA_CM_CT 85. 119.7 # wlj/mp - angle_coeff @angle:CA_CM_HC 35. 123.3 # - angle_coeff @angle:CA_CN_CB 85. 122.7 # TRP - angle_coeff @angle:CA_CN_NA 70. 132.8 # TRP(OL) - angle_coeff @angle:CA_CT_Br 69. 110.0 # wlj - angle_coeff @angle:CA_CT_C2 63.0 114.0 # " - angle_coeff @angle:CA_CT_CA 40.0 109.5 # " - angle_coeff @angle:CA_CT_CT 63. 114. # PHE(OL) SCH JPC 79,2379 - angle_coeff @angle:CA_CT_C~ 63.0 112.0 # wlj - angle_coeff @angle:CA_CT_F~ 50. 109.5 # wlj - angle_coeff @angle:CA_CT_HC 35. 109.5 # - angle_coeff @angle:CA_CT_NA 80.0 111.2 # wlj - angle_coeff @angle:CA_CT_NT 80.0 111.2 # wlj - angle_coeff @angle:CA_CT_N~ 80.0 111.2 # MKD parameter taken from CA-CT-NT - angle_coeff @angle:CA_CT_OH 50. 109.5 # wlj - angle_coeff @angle:CA_CT_OS 50. 109.5 # - angle_coeff @angle:CA_CT_P~ 43. 109.5 # " - angle_coeff @angle:CA_CT_S~ 50. 114.7 # wlj - angle_coeff @angle:CA_CU_HA 35. 128.6 # " - angle_coeff @angle:CA_CV_CB 70. 116.0 # wlj 6/14 ai - angle_coeff @angle:CA_CV_NB 70. 111.0 # wlj - angle_coeff @angle:CA_CW_NA 70. 121.6 # wlj - angle_coeff @angle:CA_CY_O^ 37.5 114.0 # " - angle_coeff @angle:CA_CZ_CZ 160. 180. # wlj - angle_coeff @angle:CA_CZ_NZ 150. 180. # wlj - angle_coeff @angle:CA_Cl_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CA_Cl_XC 200. 180.0 # wlj 9/11 - angle_coeff @angle:CA_C|_C| 85. 117.0 # - angle_coeff @angle:CA_C|_HC 35. 123.3 # - angle_coeff @angle:CA_C~_CA 85. 120. # TYR(OL) GELIN - angle_coeff @angle:CA_C~_HC 35. 115.0 # wlj - angle_coeff @angle:CA_C~_N~ 70. 115.5 # wlj 8/97 benzamide - angle_coeff @angle:CA_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 - angle_coeff @angle:CA_C~_OH 70. 120. # TYR(OL) GELIN - angle_coeff @angle:CA_C~_O~ 80. 120.4 # wlj - angle_coeff @angle:CA_F~_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CA_I~_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CA_I~_XI 200. 180.0 # wlj 9/11 - angle_coeff @angle:CA_N2_CA 50. 121.9 # wlj - angle_coeff @angle:CA_N2_CT 50. 123.2 # ARG(OL) - angle_coeff @angle:CA_N2_H2 35. 120. # ADE,CYT,GUA,ARG - angle_coeff @angle:CA_N2_H3 35. 120. # ADE,CYT,GUA,ARG - angle_coeff @angle:CA_N2_H~ 35. 120. # ARG(OL) - angle_coeff @angle:CA_N3_CT 55. 114.0 # wlj - angle_coeff @angle:CA_N3_H3 35. 109.5 # wlj anilinium - angle_coeff @angle:CA_NA_CA 70. 125.2 # Added DSM (from C -NA-CA) - angle_coeff @angle:CA_NA_CC 70. 111.6 # TRP(OL) - angle_coeff @angle:CA_NA_CK 70. 109.8 # wlj - angle_coeff @angle:CA_NA_H~ 35. 118.0 # GUA - angle_coeff @angle:CA_NB_CA 70. 125.2 # Added DSM (from C -NA-CA) - angle_coeff @angle:CA_NC_C! 70. 117.0 # wlj " " " " - angle_coeff @angle:CA_NC_CA 70. 117.0 # wlj " " " " - angle_coeff @angle:CA_NC_CB 70. 112.2 # GUA - angle_coeff @angle:CA_NC_CI 70. 118.6 # ADE - angle_coeff @angle:CA_NC_CQ 70. 118.6 # - angle_coeff @angle:CA_NC_CT 50. 118. # wlj - angle_coeff @angle:CA_NC_DM 5.0 120.0 # wlj 8/07 - angle_coeff @angle:CA_NC_H~ 35. 113.0 # jtr: neutral ARG - angle_coeff @angle:CA_NC_NC 70. 117.0 # wlj pyridazine - angle_coeff @angle:CA_NO_ON 80. 117.5 # wlj nitro - angle_coeff @angle:CA_NT_CA 50.0 116.0 # wlj anilines 9/06 - angle_coeff @angle:CA_NT_CT 50.0 116.0 # wlj anilines 9/06 - angle_coeff @angle:CA_NT_CY 50. 109.5 # nev, copy from CA-NT-CT rcr HIVRT - angle_coeff @angle:CA_NT_C~ 63.0 112.0 # nev, copy from CA-CT-C rcr HIVRT - angle_coeff @angle:CA_NT_DM 10.0 109.5 # wlj - angle_coeff @angle:CA_NT_H~ 35.0 116.0 # wlj anilines 9/06 - angle_coeff @angle:CA_NT_SY 50.0 108.6 # nev, copy from CT-CT-SY rcr HIVRT - angle_coeff @angle:CA_NY_CT 50. 120.5 # jtr: neutral ARG - angle_coeff @angle:CA_NY_H~ 50. 112.5 # jtr: neutral ARG - angle_coeff @angle:CA_NZ_CZ 170. 180. # wlj 10/04 " - angle_coeff @angle:CA_N~_CA 70. 118.0 # wlj pyridine N-oxide - angle_coeff @angle:CA_N~_CS 70. 118.0 # wlj - angle_coeff @angle:CA_N~_CT 50. 118. # wlj - angle_coeff @angle:CA_N~_CU 70. 118.0 # wlj - angle_coeff @angle:CA_N~_CW 70. 118.0 # wlj - angle_coeff @angle:CA_N~_H~ 35. 119.8 # Added DSM (from C -N -H) - angle_coeff @angle:CA_N~_ON 70. 121.0 # wlj " " " " - angle_coeff @angle:CA_OH_DM 10.0 109.47 # wlj - angle_coeff @angle:CA_OH_HO 35. 113.0 # - angle_coeff @angle:CA_OS_C2 100.0 111.8 # AMBER(MMOD) 9/9/91 - angle_coeff @angle:CA_OS_CA 75. 116.3 # MKD MP2(full)/6-311G(d,p) - biaryl ethers, changed from 111.0 - angle_coeff @angle:CA_OS_DM 10.0 109.47 # wlj - angle_coeff @angle:CA_OS_P~ 100.0 120.5 # mll - angle_coeff @angle:CA_OS_SY 62.0 123.0 # - angle_coeff @angle:CA_P~_OH 45.0 109.5 # wlj 11/95 - angle_coeff @angle:CA_P~_OS 45.0 109.5 # wlj 11/95 - angle_coeff @angle:CA_P~_O~ 45.0 109.5 # wlj 11/95 - angle_coeff @angle:CA_SH_HS 50. 96.0 # wlj - angle_coeff @angle:CA_SY_CT 62.0 102.0 # - angle_coeff @angle:CA_SY_F~ 62.0 96.1 # wlj 9/19 - angle_coeff @angle:CA_SY_OY 74. 107.2 # wlj 9/19 - angle_coeff @angle:CA_Si_CT 40. 112.5 # wlj - angle_coeff @angle:CA_S~_CM 62. 104.2 # hept, adjusted from CT-S -CT rcr HIVRT - angle_coeff @angle:CA_S~_CT 65. 97.0 # thioanisole JT-R 2014/04 MP2/cc-pVTZ (was 62,104.2 adj. rcr HIVRT) - angle_coeff @angle:CB_C!_C! 63. 120. # wlj - angle_coeff @angle:CB_CA_CB 63. 120. # wlj - angle_coeff @angle:CB_CA_CT 70. 128.6 # - angle_coeff @angle:CB_CA_CW 63.0 106.4 # - angle_coeff @angle:CB_CA_HA 35. 120.0 # - angle_coeff @angle:CB_CA_N2 70. 123.5 # ADE - angle_coeff @angle:CB_CA_NA 70. 108.7 # Added DSM (from CA-CA-NA) - angle_coeff @angle:CB_CA_NC 70. 117.3 # ADE - angle_coeff @angle:CB_CB_CB 63. 120. # wlj - angle_coeff @angle:CB_CB_CC 85. 120. # Added DSM (from CA-CA-CA) - angle_coeff @angle:CB_CB_CS 70. 107.3 # " - angle_coeff @angle:CB_CB_CT 70. 120. # Added DSM (from CA-CA-CT) - angle_coeff @angle:CB_CB_NA 70. 106.2 # wlj - angle_coeff @angle:CB_CB_NB 70. 111.0 # GUA,ADE - angle_coeff @angle:CB_CB_NC 70. 127.7 # GUA,ADE - angle_coeff @angle:CB_CB_N~ 70. 127.7 # wlj - angle_coeff @angle:CB_CB_N§ 70. 106.2 # GUA,ADE - angle_coeff @angle:CB_CC_CA 85. 122.7 # TRP - angle_coeff @angle:CB_CC_CD 85. 122.7 # TRP - angle_coeff @angle:CB_CC_NA 70. 104.4 # - angle_coeff @angle:CB_CD_CD 85. 120. # TRP(OL) - angle_coeff @angle:CB_CN_CD 85. 122.7 # TRP - angle_coeff @angle:CB_CN_NA 70. 104.4 # - angle_coeff @angle:CB_CS_CG 85. 106.4 # - angle_coeff @angle:CB_CS_CS 70. 107.3 # " - angle_coeff @angle:CB_CS_CT 70. 128.6 # - angle_coeff @angle:CB_CS_CW 85. 106.4 # - angle_coeff @angle:CB_CS_HA 35. 120.0 # bhap, copy from CB-CA-HA rcr HIVRT - angle_coeff @angle:CB_CT_CT 63. 114. # Added DSM (from CA-CT-CT) - angle_coeff @angle:CB_CT_HC 35. 109.5 # Added DSM (from CA-CT-HC) - angle_coeff @angle:CB_CV_NA 70. 111.3 # GUA - angle_coeff @angle:CB_CV_NB 70. 111.0 # wlj 6/14 ai - angle_coeff @angle:CB_C~_NA 70. 111.3 # GUA - angle_coeff @angle:CB_C~_N~ 70. 111.3 # wlj - angle_coeff @angle:CB_C~_O~ 80. 125.0 # GUA wlj changed from 128.8 5/17 - angle_coeff @angle:CB_NA_CK 70. 105.4 # wlj - angle_coeff @angle:CB_NA_CR 70. 109.8 # wlj - angle_coeff @angle:CB_NA_CT 70. 125.8 # wlj - angle_coeff @angle:CB_NA_CW 70. 109.8 # wlj " " " " - angle_coeff @angle:CB_NA_H~ 30. 125.8 # wlj - angle_coeff @angle:CB_NA_NB 56. 113.1 # " - angle_coeff @angle:CB_NB_CE 70. 103.8 # GUA,ADE - angle_coeff @angle:CB_NB_CK 70. 103.8 # - angle_coeff @angle:CB_NC_C! 70. 117.0 # wlj " " " " - angle_coeff @angle:CB_NC_CI 70. 111.0 # ADE - angle_coeff @angle:CB_NC_CQ 70. 111.0 # - angle_coeff @angle:CB_N§_CE 70. 105.4 # GUA,ADE - angle_coeff @angle:CB_N§_CH 70. 125.8 # GUA,ADE - angle_coeff @angle:CB_N§_CK 70. 105.4 # - angle_coeff @angle:CB_N§_CO 70. 125.8 # jtr (12/7/01) - angle_coeff @angle:CB_N§_CT 70. 125.8 # - angle_coeff @angle:CB_N§_H~ 30. 125.8 # - angle_coeff @angle:CB_OS_DM 10.0 125. # wlj - angle_coeff @angle:CB_S~_CB 74. 97.0 # wlj - angle_coeff @angle:CB_S~_N~ 74. 92.4 # wlj - angle_coeff @angle:CC_C2_CH 63.0 113.1 # HIS(OL) - angle_coeff @angle:CC_CA_HA 35. 120.0 # - angle_coeff @angle:CC_CF_NB 70. 109.9 # HIS(OL) - angle_coeff @angle:CC_CG_NA 70. 105.9 # HIS(OL) - angle_coeff @angle:CC_CT_CT 63.0 113.1 # HIS(OL) - angle_coeff @angle:CC_CT_HC 35. 109.5 # - angle_coeff @angle:CC_NA_CC 70. 111.6 # TRP(OL) - angle_coeff @angle:CC_NA_CP 70. 107.30 # HIS(OL) - angle_coeff @angle:CC_NA_CR 70. 120.00 # HIS(OL) - angle_coeff @angle:CC_NA_H~ 35. 120.00 # HIS(OL) - angle_coeff @angle:CC_NB_CP 70. 105.3 # HIS(OL) - angle_coeff @angle:CC_NB_CR 70. 117.0 # HIS(OL) - angle_coeff @angle:CD_C2_CH 63. 114. # PHE(OL) SCH JPC 79,2379 - angle_coeff @angle:CD_CA_CD 85. 120. # PHE(OL) - angle_coeff @angle:CD_CB_CN 85. 116.2 # TRP - angle_coeff @angle:CD_CC_NA 70. 132.8 # TRP(OL) - angle_coeff @angle:CD_CD_CC 85. 120. # TRP(OL) - angle_coeff @angle:CD_CD_CD 85. 120. # PHE(OL) - angle_coeff @angle:CD_CD_CN 85. 120. # TRP(OL) - angle_coeff @angle:CD_CN_NA 70. 132.8 # TRP(OL) - angle_coeff @angle:CD_C~_CD 85. 120. # TYR(OL) GELIN - angle_coeff @angle:CD_C~_OH 70. 120. # TYR(OL) GELIN - angle_coeff @angle:CE_N§_CH 70. 128.8 # GUA,ADE - angle_coeff @angle:CE_N§_CT 70. 128.8 # - angle_coeff @angle:CE_N§_H~ 35. 127.3 # - angle_coeff @angle:CF_CC_NA 70. 105.9 # HIS(OL) - angle_coeff @angle:CF_CF_CF 58.35 112.7 # wlj - angle_coeff @angle:CF_CF_F~ 50. 109.5 # wlj - angle_coeff @angle:CF_NB_CP 70. 105.3 # HIS(OL) - angle_coeff @angle:CF_NB_CR 70. 105.3 # HIS(OL) - angle_coeff @angle:CG_CC_NA 70. 108.75 # HIS(OL) - angle_coeff @angle:CG_CC_NB 70. 109.9 # HIS(OL) - angle_coeff @angle:CG_NA_CN 70. 111.6 # TRP(OL) - angle_coeff @angle:CG_NA_CP 70. 107.3 # HIS(OL) - angle_coeff @angle:CG_NA_CR 70. 107.3 # HIS(OL) - angle_coeff @angle:CG_NA_H~ 35. 126.35 # HIS(OL) - angle_coeff @angle:CH_C2_CH 63.0 112.4 # SUG,LEU - angle_coeff @angle:CH_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:CH_C2_OH 80.0 109.5 # SER,end sugar - angle_coeff @angle:CH_C2_OS 80.0 109.5 # SUG - angle_coeff @angle:CH_C2_SH 50.0 108.6 # CYS - angle_coeff @angle:CH_C2_S~ 50. 114.7 # CYX SCHERAGA JPC 79,1428 - angle_coeff @angle:CH_C7_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CH_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CH_C7_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CH_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CH_C8_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CH_CA_CA 70. 120. # from C2-CA-CA PHE(OL) for SKF8 - angle_coeff @angle:CH_CH_CH 63.0 111.5 # SUG - angle_coeff @angle:CH_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:CH_CH_N~ 80.0 109.7 # ILE JACS 94, 2657 - angle_coeff @angle:CH_CH_N§ 80.0 109.5 # SUG - angle_coeff @angle:CH_CH_OH 80.0 109.5 # THR,end sugar - angle_coeff @angle:CH_CH_OS 80.0 109.5 # SUG - angle_coeff @angle:CH_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:CH_C~_N~ 70. 116.6 # AA(OL) - angle_coeff @angle:CH_C~_O2 65. 117. # AA(OL) SCH JPC 79,2379 - angle_coeff @angle:CH_C~_OH 70. 115. # ACID(OL) SCH JPC 79,2379 - angle_coeff @angle:CH_C~_OS 81. 111.4 # from FK506, SKF8 - angle_coeff @angle:CH_C~_O~ 80. 120.4 # AA(OL) - angle_coeff @angle:CH_NT_C2 51.8 107.2 # " - angle_coeff @angle:CH_NT_C3 51.8 107.2 # " - angle_coeff @angle:CH_NT_CH 51.8 107.2 # " - angle_coeff @angle:CH_NT_H~ 43.2 108.1 # wlj MM3 based - angle_coeff @angle:CH_N~_H~ 38. 118.4 # AA(OL) - angle_coeff @angle:CH_N§_CJ 70. 121.2 # URA,CYT - angle_coeff @angle:CH_N§_CK 70. 128.8 # - angle_coeff @angle:CH_OH_HO 55.0 108.5 # THR(OL),SUG - angle_coeff @angle:CH_OS_CH 100.0 111.8 # SUG(dme based) - angle_coeff @angle:CH_OS_CO 100.0 113.0 # " - angle_coeff @angle:CH_OS_HO 55.0 108.5 # SUG - angle_coeff @angle:CH_OS_P~ 100.0 120.5 # SUG - angle_coeff @angle:CJ_CA_N2 70. 120.1 # CYT - angle_coeff @angle:CJ_CA_NC 70. 121.5 # CYT - angle_coeff @angle:CJ_CJ_N§ 70. 121.2 # CYT - angle_coeff @angle:CJ_CM_CT 85. 119.7 # - angle_coeff @angle:CJ_C~_NA 70. 114.1 # URA - angle_coeff @angle:CJ_C~_O~ 80. 125.3 # URA - angle_coeff @angle:CJ_N§_CT 70. 121.2 # - angle_coeff @angle:CJ_N§_H~ 35. 119.2 # - angle_coeff @angle:CK_NA_CT 70. 128.8 # wlj - angle_coeff @angle:CK_NA_H~ 30. 128.8 # wlj - angle_coeff @angle:CK_N§_CO 70. 128.8 # jtr (12/7/01) - angle_coeff @angle:CK_N§_CT 70. 128.8 # - angle_coeff @angle:CK_N§_H~ 30. 128.8 # - angle_coeff @angle:CM_Br_XB 200. 180.0 # wlj 9/11 halogen bonding - angle_coeff @angle:CM_C=_C= 70. 124.0 # wlj - angle_coeff @angle:CM_C=_CT 70. 124.0 # wlj - angle_coeff @angle:CM_C=_C~ 70. 118.7 # wlj - angle_coeff @angle:CM_C=_HA 35. 120.0 # wlj - angle_coeff @angle:CM_C=_HC 35. 120.0 # wlj - angle_coeff @angle:CM_C=_N= 70. 121.2 # - angle_coeff @angle:CM_C=_NC 70. 121.5 # - angle_coeff @angle:CM_C=_N~ 70. 120.1 # - angle_coeff @angle:CM_CA_N2 70. 120.1 # - angle_coeff @angle:CM_CA_NA 70. 121.5 # copy from above for CytH+ (jtr 5-14-91) - angle_coeff @angle:CM_CA_NC 70. 121.5 # - angle_coeff @angle:CM_CJ_N§ 70. 121.2 # THY - angle_coeff @angle:CM_CM_Br 75. 120.0 # wlj - angle_coeff @angle:CM_CM_CT 70. 124.0 # wlj - angle_coeff @angle:CM_CM_CY 70. 124.0 # hept, copy from CM-CM-CT rcr HIVRT - angle_coeff @angle:CM_CM_CZ 70. 124.0 # wlj - angle_coeff @angle:CM_CM_Cl 75. 121.5 # wlj - angle_coeff @angle:CM_CM_F~ 80. 121.5 # wlj - angle_coeff @angle:CM_CM_H4 35. 119.7 # - angle_coeff @angle:CM_CM_HA 35. 120.0 # wlj - angle_coeff @angle:CM_CM_HC 35. 120.0 # wlj - angle_coeff @angle:CM_CM_NA 70. 121.2 # copy from above for CytH+ (jtr 5-14-91) - angle_coeff @angle:CM_CM_N§ 70. 121.2 # - angle_coeff @angle:CM_CM_OH 70. 123. # wlj - angle_coeff @angle:CM_CM_OS 70. 123. # wlj - angle_coeff @angle:CM_CT_CA 40.0 109.5 # hept, copy from CA-CT-CA rcr HIVRT - angle_coeff @angle:CM_CT_CM 63. 112.4 # mwm - angle_coeff @angle:CM_CT_CT 63.0 111.1 # " wlj - angle_coeff @angle:CM_CT_F~ 50. 109.5 # wlj - angle_coeff @angle:CM_CT_HC 35. 109.5 # - angle_coeff @angle:CM_CY_CY 63. 114. # hept, copy from CA-CT-CT rcr HIVRT - angle_coeff @angle:CM_CY_HC 35. 109.5 # hept, copy from CM-CT-HC rcr HIVRT - angle_coeff @angle:CM_CZ_CZ 160. 180. # wlj - angle_coeff @angle:CM_CZ_NZ 150. 180. # wlj - angle_coeff @angle:CM_Cl_XC 200. 180.0 # wlj 9/11 - angle_coeff @angle:CM_C~_NA 70. 114.1 # THY - angle_coeff @angle:CM_C~_N~ 70. 115.5 # wlj - angle_coeff @angle:CM_C~_O~ 80. 125.3 # THY - angle_coeff @angle:CM_C°_CM 160. 180. # wlj 9/06 - angle_coeff @angle:CM_C°_O~ 160. 180. # wlj 9/06 - angle_coeff @angle:CM_I~_XI 200. 180.0 # wlj 9/11 - angle_coeff @angle:CM_NA_H~ 35. 119.2 # copy from above for CytH+ (jtr 5-14-91) - angle_coeff @angle:CM_NC_CB 70. 112.2 # GUA - angle_coeff @angle:CM_NZ_NZ 100. 180.0 # wlj diazo - angle_coeff @angle:CM_N~_H~ 35. 119.8 # wlj - angle_coeff @angle:CM_N§_CO 70. 121.2 # jtr 12/11/01 - angle_coeff @angle:CM_N§_CT 70. 121.2 # - angle_coeff @angle:CM_N§_H~ 35. 119.2 # - angle_coeff @angle:CM_OH_HO 35. 109.0 # wlj - angle_coeff @angle:CM_OS_CA 75. 111.0 # hept, copy from CT-S -CT rcr HIVRT - angle_coeff @angle:CN_CA_HA 35. 120.0 # - angle_coeff @angle:CN_NA_CW 70. 111.6 # TRP(OL) - angle_coeff @angle:CN_NA_H~ 35. 123.1 # TRP - angle_coeff @angle:CO_CT_CT 58.35 112.7 # " : CT-CT-CT - wd 6/95 Glucose - angle_coeff @angle:CO_CT_HC 37.5 110.7 # " : CT-CT-HC - wd 6/95 Glucose - angle_coeff @angle:CO_CT_OH 50. 109.5 # " : CT-CT-OH - wd 6/95 Glucose - angle_coeff @angle:CO_OH_HO 55. 108.5 # " : CT-OH-HO - wd 6/95 Glucose - angle_coeff @angle:CO_OS_CT 60. 109.5 # " : CT-OS-CT - wd 6/95 Glucose - angle_coeff @angle:CP_C!_C= 63. 123.8 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_C!_CA 63. 120.5 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_C!_NA 63. 117.2 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_C!_NC 63. 116.8 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_CM_HC 35. 123.3 # - angle_coeff @angle:CP_CS_C! 63. 123.6 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_CS_HA 35. 123.1 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_CT_HC 35.0 109.5 # JT-R 2014/04: thiophenes - angle_coeff @angle:CP_NA_H~ 35. 126.35 # HIS(OL) - angle_coeff @angle:CP_NT_CT 50.0 116.0 # JT-R 2014/04 aminothiophenes, from wlj anilines 9/06 - angle_coeff @angle:CP_NT_H~ 35.0 116.0 # JT-R 2014/04 aminothiophenes, from wlj anilines 9/06 - angle_coeff @angle:CP_OH_HO 35. 109.0 # JT-R 2014/04 hydroxy thiophene - angle_coeff @angle:CP_OS_CT 60. 114.0 # JT-R 2014/04 methoxy thiophene MP2/aug-cc-pVTZ - angle_coeff @angle:CP_SA_CP 70. 92.2 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_SA_NB 70. 92.2 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_SH_HS 60. 96.0 # JT-R 2014/04 thiophene thiol MP2/aug-cc-pVTZ - angle_coeff @angle:CP_S~_CT 60. 99.9 # JT-R 2014/04 thiophene thioethers MP2/aug-cc-pVTZ - angle_coeff @angle:CQ_N2_H~ 35. 120. # wlj - angle_coeff @angle:CQ_NC_C! 70. 118.6 # MKD synonym for CA-NC-CQ - angle_coeff @angle:CQ_NC_CQ 70. 118.6 # wlj 1,3,5-triazine - angle_coeff @angle:CQ_NC_DM 5. 119.8 # wlj - angle_coeff @angle:CQ_NC_NC 70. 118.2 # MKD MP2(full)/6-311G(d,p) - angle_coeff @angle:CQ_N~_H~ 35. 118.0 # wlj - angle_coeff @angle:CR_C!_NA 63. 114.3 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:CR_C!_NC 70. 116.6 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:CR_CS_CW 70. 110.4 # wlj - angle_coeff @angle:CR_NA_CT 70. 126.2 # MKD MP2/6-311G(d,p) - angle_coeff @angle:CR_NA_H~ 35. 124.00 # HIS(OL) - angle_coeff @angle:CR_NA_NB 56. 113.1 # " - angle_coeff @angle:CR_NB_CB 70. 110.0 # wlj - angle_coeff @angle:CR_NB_CR 70. 110.0 # JT-R thiadiazoles - angle_coeff @angle:CR_NB_CV__1 70. 104.0 # wlj ai purine 6/14 - angle_coeff @angle:CR_NB_CV__2 70. 110.0 # HIS(OL) wlj 1/97 - angle_coeff @angle:CR_NB_CW 70. 110.0 # - angle_coeff @angle:CR_NB_DM 10.0 125. # wlj - angle_coeff @angle:CR_NB_NB 70. 109.0 # wlj 12/06 - angle_coeff @angle:CR_NB_OA 70. 107.3 # JT-R oxatriazoles - angle_coeff @angle:CR_NB_SA 70. 110.8 # JT-R thiatriazole - angle_coeff @angle:CR_NC_CQ 70. 111.0 # wlj - angle_coeff @angle:CR_OA_CR 70. 107.0 # wlj 12/06 - angle_coeff @angle:CR_OS_CB 70. 106.5 # wlj furan - angle_coeff @angle:CR_OS_CR 70. 107.0 # wlj 12/06 - angle_coeff @angle:CR_OS_CW 70. 104.0 # " - angle_coeff @angle:CR_OS_DM 10.0 125. # wlj - angle_coeff @angle:CR_SA_CR 70. 92.2 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CR_SA_NB 70. 85.7 # JT-R thiatriazoles - angle_coeff @angle:CR_SY_CT 62.0 102.0 # - angle_coeff @angle:CR_S~_CB 74. 97.0 # wlj - angle_coeff @angle:CR_S~_CW 74. 90.0 # wlj - angle_coeff @angle:CR_S~_DM 10.0 130. # wlj - angle_coeff @angle:CS_C!_NA 63. 116.8 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:CS_C!_NC 63. 117.0 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:CS_CB_CA 85. 134.9 # - angle_coeff @angle:CS_CB_CC 85. 108.8 # - angle_coeff @angle:CS_CB_CD 85. 134.9 # - angle_coeff @angle:CS_CB_CN 85. 108.8 # - angle_coeff @angle:CS_CP_C! 63. 127.7 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CS_CP_C= 70. 128.5 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ - angle_coeff @angle:CS_CP_CM 70. 128.5 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ - angle_coeff @angle:CS_CP_CT 70. 128.5 # JT-R 2014/04 - angle_coeff @angle:CS_CP_CY 70. 128.4 # JT-R 2014/04 cyclopropyl thiophene MP2/aug-cc-pVTZ - angle_coeff @angle:CS_CP_HA 35. 128.2 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CS_CP_NT 70. 128.6 # JT-R 2014/04 amino thiophene MP2/aug-cc-pVTZ - angle_coeff @angle:CS_CP_OS 60. 128.0 # JT-R 2014/04 methoxy thiophene MP2/aug-cc-pVTZ - angle_coeff @angle:CS_CP_SH 65. 127.1 # JT-R 2014/04 thiophene thiol MP2/aug-cc-pVTZ - angle_coeff @angle:CS_CP_S~ 65. 127.1 # JT-R 2014/04 thiophene thioethers MP2/aug-cc-pVTZ - angle_coeff @angle:CS_CR_NA 70. 106.2 # wlj - angle_coeff @angle:CS_CR_NC 70. 127.7 # wlj - angle_coeff @angle:CS_CS_C! 70. 127.5 # " - angle_coeff @angle:CS_CS_CP 70. 112.3 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CS_CS_HA 35. 127.5 # " - angle_coeff @angle:CS_CT_CT 63.0 115.6 # wlj - angle_coeff @angle:CS_CT_HC 35. 109.5 # wlj - angle_coeff @angle:CS_CU_CT 70. 129.4 # MKD MP2(full)/6-311G(d,p) - 3-methylisoxazole - angle_coeff @angle:CS_CW_C! 70. 132.1 # " - angle_coeff @angle:CS_CW_CA 70. 132.1 # wlj/nm - angle_coeff @angle:CS_CW_CT 70. 134.0 # JT-R 2014/04 - angle_coeff @angle:CS_CW_HA 35. 132.1 # " - angle_coeff @angle:CS_CW_NS 70. 107.7 # MKD synonym for CS-CW-NA - angle_coeff @angle:CS_CW_NT 60. 130.5 # JT-R 2014/04 amino pyrrole MP2/aug-cc-pVTZ - angle_coeff @angle:CS_C~_O~ 80. 128.2 # wlj - angle_coeff @angle:CS_NZ_NZ 100. 180.0 # wlj diazo - angle_coeff @angle:CS_N~_H~ 35. 119.8 # wlj - angle_coeff @angle:CT_Br_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CT_Br_XB 200. 180.0 # wlj 9/11 halogen bonding - angle_coeff @angle:CT_C+_CT 172.8 120.0 # wlj JACS 94, 4632 (1972) - angle_coeff @angle:CT_C+_HC 144.0 120.0 # wlj " - angle_coeff @angle:CT_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:CT_C7_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_C7_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_C7_CT 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_C8_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_C8_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_C8_CT 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_CA_NA 70. 120.00 # Added DSM (from CT-CC-NA) - angle_coeff @angle:CT_CC_CV 70. 120.00 # HIS(OL) - angle_coeff @angle:CT_CC_CW 70. 120.00 # HIS(OL) - angle_coeff @angle:CT_CC_NA 70. 120.00 # HIS(OL) - angle_coeff @angle:CT_CC_NB 70. 120.00 # HIS(OL) - angle_coeff @angle:CT_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:CT_CM_C= 70. 124.0 # mwm - angle_coeff @angle:CT_CM_CT 70. 130.0 # wlj - angle_coeff @angle:CT_CM_HC 35. 117.0 # wlj - angle_coeff @angle:CT_CO_HC 37.5 110.7 # " : CT-CT-HC - wd 6/95 Glucose - angle_coeff @angle:CT_CO_N§ 50. 109.5 # jtr (12/7/01) - angle_coeff @angle:CT_CO_OH 50. 109.5 # " : CT-CT-OH - wd 6/95 Glucose - angle_coeff @angle:CT_CS_CW 70. 125. # - angle_coeff @angle:CT_CT_Br 69. 110.0 # wlj - angle_coeff @angle:CT_CT_C+ 63.0 105.0 # wlj - angle_coeff @angle:CT_CT_CT 58.35 112.7 # CHARMM 22 parameter file - angle_coeff @angle:CT_CT_CZ 58.35 112.7 # wlj - angle_coeff @angle:CT_CT_Cl 69. 109.8 # wlj - from MM2 - angle_coeff @angle:CT_CT_F~ 50. 109.5 # PAK F-CT-HC (emd 5-09-94) - angle_coeff @angle:CT_CT_HC 37.5 110.7 # CHARMM 22 - angle_coeff @angle:CT_CT_I~ 75. 112.0 # wlj - angle_coeff @angle:CT_CT_N2 80.0 111.2 # ARG JCP 76, 1439 - angle_coeff @angle:CT_CT_N3 80.0 111.2 # LYS(OL) JCP 76, 1439 - angle_coeff @angle:CT_CT_NC 65. 109.0 # wlj azide - angle_coeff @angle:CT_CT_NE 70. 109.5 # MKD - angle_coeff @angle:CT_CT_NM 80.0 109.7 # ALA JACS 94, 2657 - angle_coeff @angle:CT_CT_NO 63. 111.1 # wlj nitro - angle_coeff @angle:CT_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:CT_CT_NY 80.0 111.2 # jtr: neutral ARG - angle_coeff @angle:CT_CT_N~ 80.0 109.7 # ALA JACS 94, 2657 - angle_coeff @angle:CT_CT_N§ 50. 109.5 # - angle_coeff @angle:CT_CT_OH 50. 109.5 # - angle_coeff @angle:CT_CT_OS 50. 109.5 # - angle_coeff @angle:CT_CT_P+ 43. 109.5 # wlj 9/97 - angle_coeff @angle:CT_CT_P~ 43. 109.5 # " - angle_coeff @angle:CT_CT_SH 50.0 108.6 # CYS - angle_coeff @angle:CT_CT_SY 50.0 108.6 # - angle_coeff @angle:CT_CT_SZ 50.0 108.6 # - angle_coeff @angle:CT_CT_Si 40. 114.0 # wlj fit to expt - angle_coeff @angle:CT_CT_S~ 50. 114.7 # CYX SCHERAGA JPC 79,1428 - angle_coeff @angle:CT_CV_CW 70. 130.7 # jtr: HIE CB-CG-CD2 - angle_coeff @angle:CT_CW_CV 70. 130.7 # jtr: HID CB-CG-CD2 - angle_coeff @angle:CT_CW_CW 70. 120.00 # - angle_coeff @angle:CT_CW_NA 70. 121.6 # wlj - angle_coeff @angle:CT_CW_OA 70. 116.6 # JT-R 2014/04 MP2/aug-cc-pVTZ - changed from 12.16 wlj - angle_coeff @angle:CT_CX_CX 70. 130.7 # jtr: HIP CB-CG-CD2 - angle_coeff @angle:CT_CX_NA 70. 121.6 # jtr - copy from CT-CW-NA for HIP - angle_coeff @angle:CT_CY_CT 35. 114.3 # " - angle_coeff @angle:CT_CY_O^__1 37.5 114.0 # " - angle_coeff @angle:CT_CY_O^__2 37.5 117.2 # " - angle_coeff @angle:CT_CZ_CZ 150. 180. # do 11/98 - JPOC, 9, 191(1996) - angle_coeff @angle:CT_CZ_NZ 150. 180. # wlj - angle_coeff @angle:CT_Cl_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CT_Cl_XC 200. 180.0 # wlj 9/11 - angle_coeff @angle:CT_C~_Br 75. 109.0 # wlj - angle_coeff @angle:CT_C~_CA 70. 116. # wlj - angle_coeff @angle:CT_C~_CT 70. 116. # wlj 7/96 - angle_coeff @angle:CT_C~_Cl 75. 109.0 # wlj - angle_coeff @angle:CT_C~_C~ 80. 117.2 # (JP 1-6-91) SKF8 - angle_coeff @angle:CT_C~_HC 35. 115.0 # wlj - angle_coeff @angle:CT_C~_NE 70. 105.8 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:CT_C~_NM 70. 116.6 # - angle_coeff @angle:CT_C~_N~ 70. 116.6 # - angle_coeff @angle:CT_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 - angle_coeff @angle:CT_C~_OH 70. 108. # RCOOH wlj 2/15/95 - angle_coeff @angle:CT_C~_O~ 80. 120.4 # - angle_coeff @angle:CT_C~_S= 70. 123.0 # wlj mod 9/08 - angle_coeff @angle:CT_F~_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CT_HC_DM 37.5 109.47 # wlj - angle_coeff @angle:CT_HC_HC 0. 37.0 # wlj - angle_coeff @angle:CT_I~_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CT_I~_XI 200. 180.0 # wlj 9/11 - angle_coeff @angle:CT_N2_CT 50. 118. # - angle_coeff @angle:CT_N2_H3 35. 118.4 # ARG(OL) - angle_coeff @angle:CT_N2_H~ 35. 118.4 # - angle_coeff @angle:CT_N3_CT 50. 113.0 # proline j.phys chem 1979 p 2361 - angle_coeff @angle:CT_N3_H3 35. 109.5 # LYS - angle_coeff @angle:CT_NC_NC 70. 117.0 # wlj azo - angle_coeff @angle:CT_NC_NZ 70. 120.0 # wlj azide - angle_coeff @angle:CT_NC_ON 70. 114.0 # wlj nitroso - angle_coeff @angle:CT_NE_CT 70. 123.2 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:CT_NE_C~ 70. 112.5 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:CT_NM_CT 50. 118. # PRO(OL) - angle_coeff @angle:CT_NO_ON 80. 117.5 # wlj nitro - angle_coeff @angle:CT_NT_C2 51.8 107.2 # " - angle_coeff @angle:CT_NT_C3 51.8 107.2 # " - angle_coeff @angle:CT_NT_CH 51.8 107.2 # " - angle_coeff @angle:CT_NT_CT 51.8 107.2 # wlj - MM3 based JACS 112, 8314 (90) - angle_coeff @angle:CT_NT_H~ 35.0 109.5 # - angle_coeff @angle:CT_NT_SY 50.0 108.6 # bhap, copy from CT-CT-SY rcr HIVRT - angle_coeff @angle:CT_NY_H~ 35. 109.5 # jtr: neutral ARG - angle_coeff @angle:CT_NZ_CZ 150. 180. # wlj 10/04 " - angle_coeff @angle:CT_N~_CT 50. 118. # PRO(OL) DETAR JACS 99,1232 - angle_coeff @angle:CT_N~_H~ 38. 118.4 # - angle_coeff @angle:CT_OH_DM 10.0 109.47 # wlj - angle_coeff @angle:CT_OH_HO 55. 108.5 # - angle_coeff @angle:CT_OH_P~ 100. 120.5 # jtr 12/10/01 - angle_coeff @angle:CT_OS_CA 75. 111.0 # wlj 9/97 - angle_coeff @angle:CT_OS_CM 75. 111.0 # wlj - angle_coeff @angle:CT_OS_CT 60. 109.5 # - angle_coeff @angle:CT_OS_DM 10.0 109.47 # wlj - angle_coeff @angle:CT_OS_P~ 100. 120.5 # - angle_coeff @angle:CT_OS_Si 40. 121.0 # wlj - angle_coeff @angle:CT_P+_CT 45. 109.5 # " AMBER OS-P-OS - angle_coeff @angle:CT_P~_O2 45.0 109.5 # wlj 11/95 - angle_coeff @angle:CT_P~_OS 45.0 109.5 # wlj 11/95 - angle_coeff @angle:CT_P~_O~ 45.0 109.5 # wlj 11/95 - angle_coeff @angle:CT_SH_DM 10.0 109.47 # wlj - angle_coeff @angle:CT_SH_HS 44. 96.0 # CYS(OL) - angle_coeff @angle:CT_SH_LP 150. 96.7 # - angle_coeff @angle:CT_SY_CT 62.0 102.0 # - angle_coeff @angle:CT_SY_F~ 62.0 96.1 # wlj 9/19 MP2/6-311+Gdp - angle_coeff @angle:CT_SY_OY 74.0 110.5 # wlj 9/19 - angle_coeff @angle:CT_SZ_CT 62.0 96.0 # - angle_coeff @angle:CT_Si_CT 37. 112.5 # wlj fit to expt - angle_coeff @angle:CT_Si_OH 60. 107.0 # wlj - angle_coeff @angle:CT_Si_OS 60. 105.0 # wlj - angle_coeff @angle:CT_Si_Si 40. 112.0 # wlj - angle_coeff @angle:CT_S~_CT 62. 98.9 # MET(OL) - angle_coeff @angle:CT_S~_DM 10.0 109.47 # wlj - angle_coeff @angle:CT_S~_LP 150. 96.7 # - angle_coeff @angle:CT_S~_S~ 68. 103.7 # CYX(OL) SCHERAGA JPC 79,1428 - angle_coeff @angle:CU_CA_HA 35. 128.2 # " - angle_coeff @angle:CU_CS_CW 70. 103.8 # " - angle_coeff @angle:CU_CZ_NZ 150. 180. # wlj - angle_coeff @angle:CU_NB_NA 70. 104.1 # " - angle_coeff @angle:CU_NB_NX 70. 104.1 # MKD synonym for CU-NB-NA - angle_coeff @angle:CU_NB_OS 70. 105.3 # " - angle_coeff @angle:CU_N~_H~ 35. 119.8 # wlj - angle_coeff @angle:CV_C!_NC 70. 116.6 # wlj 6/13 - angle_coeff @angle:CV_CA_NC 70. 120.0 # wlj 6/14 ai - angle_coeff @angle:CV_CA_N~ 70. 122.0 # wlj 6/14 ai - angle_coeff @angle:CV_CB_NA 70. 106.2 # wlj - angle_coeff @angle:CV_CB_NC 70. 126.0 # wlj 6/14 ai purine - angle_coeff @angle:CV_CC_NA 70. 120.00 # HIS(OL) - angle_coeff @angle:CV_CT_CT 63.0 114.0 # jtr: HIE CA-CB-CG - angle_coeff @angle:CV_CT_HC 35.0 109.5 # jtr: HIE HB-CB-CG - angle_coeff @angle:CV_CW_NA__1 70. 106.3 # wlj " " imidazole - angle_coeff @angle:CV_CW_NA__2 70. 103.6 # wlj 6/13 - angle_coeff @angle:CV_CW_OA 70. 108.0 # " - angle_coeff @angle:CV_CW_OS 70. 108.0 # " - angle_coeff @angle:CV_C~_NA 70. 111.3 # GUA - angle_coeff @angle:CV_C~_O~ 80. 125.0 # GUA - angle_coeff @angle:CV_NB_NB 70. 109.3 # wlj 6/13 - angle_coeff @angle:CV_NB_OA 70. 110.3 # wlj 6/13 - angle_coeff @angle:CV_NB_SA 70. 113.3 # JT-R thiadiazoles - angle_coeff @angle:CW_C!_NA 70. 116.4 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:CW_C!_NC 70. 117.1 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:CW_C=_C= 35. 106.0 # wlj - angle_coeff @angle:CW_CC_NA 70. 120.00 # HIS(OL) - angle_coeff @angle:CW_CC_NB 70. 120.00 # HIS(OL) - angle_coeff @angle:CW_CS_C! 70. 125.7 # " - angle_coeff @angle:CW_CS_CS 70. 107.3 # " - angle_coeff @angle:CW_CS_CW 70. 103.8 # " - angle_coeff @angle:CW_CS_HA 35. 125.7 # " - angle_coeff @angle:CW_CT_CT 63.0 114.0 # jtr: HID CA-CB-CG - angle_coeff @angle:CW_CT_C~ 63.0 111.0 # MKD MP2/6-311G(d,p) - angle_coeff @angle:CW_CT_HC 35.0 109.5 # jtr: HID HB-CB-CG - angle_coeff @angle:CW_CT_S~ 50. 114.7 # wlj - angle_coeff @angle:CW_CV_C! 70. 125.7 # " - angle_coeff @angle:CW_CV_NB__1 70. 111.0 # wlj " " " - angle_coeff @angle:CW_CV_NB__2 70. 108.7 # wlj 6/13 - angle_coeff @angle:CW_CW_NA 70. 120.0 # - angle_coeff @angle:CW_CW_NB 70. 120.0 # - angle_coeff @angle:CW_C~_O~ 80. 120.4 # bhap, copy from CA-C -O rcr HIVRT - angle_coeff @angle:CW_NA_CR 70. 109.8 # wlj " " " - angle_coeff @angle:CW_NA_CT 70. 124.00 # wlj - angle_coeff @angle:CW_NA_CW 70. 109.8 # wlj " " " " - angle_coeff @angle:CW_NA_H~ 35. 124.00 # JT-R 2014/04 changed back from 129.2 wlj 6/13 - angle_coeff @angle:CW_NB_NA 70. 104.1 # " - angle_coeff @angle:CW_NS_CT 70. 124.00 # MKD synonym for CW-NA-CT - angle_coeff @angle:CW_NS_CW 70. 109.8 # MKD synonym for CW-NA-CW - angle_coeff @angle:CW_NX_C! 63. 125.2 # MKD synonym for C!-NA-CW - angle_coeff @angle:CW_NX_CW 70. 109.8 # MKD synonym for CW-NA-CW - angle_coeff @angle:CW_N~_H~ 35. 119.8 # wlj - angle_coeff @angle:CW_OA_CW 70. 107.4 # JT-R 2014/04 furan MP2/aug-cc-pVTZ was 70,106.5 wlj - angle_coeff @angle:CW_OA_NB 70. 108.9 # " - angle_coeff @angle:CW_OS_CB 70. 106.5 # wlj furan - angle_coeff @angle:CW_OS_DM 10.0 125. # wlj - angle_coeff @angle:CW_S~_CB 74. 97.0 # wlj - angle_coeff @angle:CW_S~_CW 74. 97.0 # wlj - angle_coeff @angle:CW_S~_DM 10.0 130. # wlj - angle_coeff @angle:CX_CT_CT 63.0 114.0 # jtr: HIP CA-CB-CG - angle_coeff @angle:CX_CT_HC 35.0 109.5 # jtr: HIP HB-CB-CG - angle_coeff @angle:CX_CX_NA 70. 106.3 # jtr - copy from CV-CW-NA for HIP - angle_coeff @angle:CX_NA_CR 70. 109.8 # jtr - copy from CW-NA-CR for HIP - angle_coeff @angle:CX_NA_H~ 35. 124.00 # jtr HIP - angle_coeff @angle:CY_CM_HC 35. 135.0 # wlj - angle_coeff @angle:CY_CT_HC 37.5 110.7 # " - angle_coeff @angle:CY_CW_OA 70. 116.6 # JT-R 2014/04 MP2/aug-cc-pVTZ - changed from 12.16 wlj - angle_coeff @angle:CY_CY_CA 37.5 121.3 # " - angle_coeff @angle:CY_CY_CP 37.5 121.3 # " - angle_coeff @angle:CY_CY_CT 37.5 117.2 # " - angle_coeff @angle:CY_CY_CY 30.0 83.0 # " - angle_coeff @angle:CY_CY_CZ 65. 120.0 # wlj 6/23 - angle_coeff @angle:CY_CY_C^ 63. 85.0 # " - angle_coeff @angle:CY_CY_HC 37.5 117.2 # cyclopropanes - wlj 10/97 - angle_coeff @angle:CY_CY_NT 37.5 117.2 # nev, copy from CY-CY-CT rcr HIVRT - angle_coeff @angle:CY_CY_N^ 80. 89.0 # small rings - wlj - angle_coeff @angle:CY_CY_N~ 37.5 126.0 # " - angle_coeff @angle:CY_CY_O^ 50. 90.0 # " - angle_coeff @angle:CY_CY_S~ 55. 128.0 # " - angle_coeff @angle:CY_CZ_CZ 150. 180.0 # " - angle_coeff @angle:CY_C^_O~ 80. 134.0 # " - angle_coeff @angle:CY_N^_CT 50. 126.0 # " - angle_coeff @angle:CY_N^_C^ 50. 94.0 # " - angle_coeff @angle:CY_N~_C~ 55. 128.0 # " - angle_coeff @angle:CY_N~_H~ 40. 113.0 # " - angle_coeff @angle:CY_O^_CY 60. 90.0 # " - angle_coeff @angle:CY_S~_CT 62. 94.0 # " - angle_coeff @angle:CZ_C=_HC 35. 120.0 # wlj - angle_coeff @angle:CZ_CM_HC 35. 120.0 # wlj - angle_coeff @angle:CZ_CY_HC 35. 116.0 # " - angle_coeff @angle:CZ_C~_O~ 80. 123.0 # - angle_coeff @angle:CZ_S~_CT 65. 100.0 # wlj 9/06 - angle_coeff @angle:C^_N^_CT 55. 127.0 # " - angle_coeff @angle:Cl_CM_HC 60. 114.0 # wlj - angle_coeff @angle:Cl_CT_Cl 78. 111.7 # " Tet 31, 1971 (75) - angle_coeff @angle:Cl_Si_CT 35. 110.5 # wlj - angle_coeff @angle:C|_C=_CM 70. 124.0 # wlj - angle_coeff @angle:C|_C=_CT 70. 124.0 # wlj - angle_coeff @angle:C|_C=_HC 35. 120.0 # wlj - angle_coeff @angle:C|_C|_C= 70. 124.0 # wlj - angle_coeff @angle:C|_C|_CT 70. 124.0 # wlj - angle_coeff @angle:C|_C|_CZ 70. 124.0 # wlj - angle_coeff @angle:C|_C|_C| 70. 124.0 # wlj - angle_coeff @angle:C|_C|_HC 35. 120.0 # wlj - angle_coeff @angle:C~_C2_C2 63.0 112.4 # GLU - angle_coeff @angle:C~_C2_CH 63.0 112.4 # ASP - angle_coeff @angle:C~_C2_NT 80.0 111.2 # GLY JCP 76, 1439 - angle_coeff @angle:C~_C2_N~ 80.0 110.3 # GLY WORK DONE ON 6/23/82 - angle_coeff @angle:C~_CA_CA 85. 120. # TYR(OL) - angle_coeff @angle:C~_CA_CT 70. 119.7 # wlj - angle_coeff @angle:C~_CA_HA 35. 120.0 # - angle_coeff @angle:C~_CA_NC 70. 120.0 # wlj - angle_coeff @angle:C~_CB_CB 85. 119.2 # GUA - angle_coeff @angle:C~_CB_CW 70. 130. # wlj - angle_coeff @angle:C~_CB_NB 70. 130. # GUA - angle_coeff @angle:C~_CB_NC 70. 120.0 # wlj - angle_coeff @angle:C~_CD_CD 85. 120. # TYR(OL) - angle_coeff @angle:C~_CH_C2 63.0 111.1 # AA - angle_coeff @angle:C~_CH_C3 63.0 111.1 # ALA - angle_coeff @angle:C~_CH_CH 63.0 111.1 # ILE - angle_coeff @angle:C~_CH_NT 80.0 109.7 # AA - angle_coeff @angle:C~_CH_N~ 63.0 110.1 # AA WORK DONE ON 6/23/82 - angle_coeff @angle:C~_CJ_CJ 85. 120.7 # URA - angle_coeff @angle:C~_CM_C3 85. 119.7 # THY - angle_coeff @angle:C~_CM_CJ 85. 120.7 # THY - angle_coeff @angle:C~_CM_CM 85. 120.7 # - angle_coeff @angle:C~_CM_CT 70. 119.7 # - angle_coeff @angle:C~_CM_CY 70. 119.7 # hept, copy from C -CM-CT rcr HIVRT - angle_coeff @angle:C~_CM_F~ 80. 121.5 # wlj - angle_coeff @angle:C~_CM_HA 35. 119.7 # - angle_coeff @angle:C~_CM_HC 35. 119.7 # - angle_coeff @angle:C~_CS_CW 70. 130. # wlj - angle_coeff @angle:C~_CT_Br 69. 109.8 # wlj - angle_coeff @angle:C~_CT_C2 63. 111.1 # Added DSM (from C3-CT-C ) - angle_coeff @angle:C~_CT_CT 63.0 111.1 # AA - angle_coeff @angle:C~_CT_Cl 69. 109.8 # wlj - angle_coeff @angle:C~_CT_C~ 63.0 111.1 # lac, copy from C -CT-CT rcr HIVRT - angle_coeff @angle:C~_CT_F~ 50. 109.5 # bhap, copy from CT-CT-F rcr HIVRT - angle_coeff @angle:C~_CT_HC 35. 109.5 # - angle_coeff @angle:C~_CT_N3 80.0 111.2 # Amino terminal residues - angle_coeff @angle:C~_CT_NC 63.0 110.1 # wlj - angle_coeff @angle:C~_CT_NE 70. 102.8 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:C~_CT_NT 80.0 111.2 # wlj - angle_coeff @angle:C~_CT_N~ 63.0 110.1 # AA WORK DONE ON 6/23/82 - angle_coeff @angle:C~_CT_OS 50. 109.5 # lac, copy from CT-CT-OS rcr HIVRT - angle_coeff @angle:C~_CV_CB 85. 119.2 # wlj - angle_coeff @angle:C~_CV_NB 70. 130. # GUA - angle_coeff @angle:C~_CW_CS 85. 120. # bhap, copy from C -CA-CA rcr HIVRT - angle_coeff @angle:C~_CW_NA 85. 120. # bhap, copy from C -CA-CA rcr HIVRT - angle_coeff @angle:C~_CZ_CZ 160. 180. # wlj - angle_coeff @angle:C~_CZ_NZ 150. 180. # wlj - angle_coeff @angle:C~_C~_N~ 70. 116.6 # (JP 1-5-91) SKF8 - angle_coeff @angle:C~_C~_O~ 80. 121.4 # ketone (JP 1-5-91) SKF8 - angle_coeff @angle:C~_N=_C= 70. 120.5 # imine - check - angle_coeff @angle:C~_NA_C! 70. 126.6 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C~_NA_CA 70. 125.2 # GUA - angle_coeff @angle:C~_NA_CM 70. 121.6 # copy from above for CytH+ (jtr 5-14-91) - angle_coeff @angle:C~_NA_C~ 70. 126.4 # URA - angle_coeff @angle:C~_NA_H~ 35. 116.8 # GUA,URA(2) - angle_coeff @angle:C~_NC_C= 70. 120.5 # CYT - angle_coeff @angle:C~_NC_CA 70. 120.5 # CYT - angle_coeff @angle:C~_NC_CT 70. 120.5 # imine - check - angle_coeff @angle:C~_NE_C~ 70. 112.1 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:C~_NM_CT 50. 121.9 # - angle_coeff @angle:C~_NT_CT 63.0 111.1 # bhap, copy from C -CT-CT rcr HIVRT - angle_coeff @angle:C~_NZ_NZ 100. 180.0 # wlj diazo - angle_coeff @angle:C~_N~_C2 50. 121.9 # PRO(OL) - angle_coeff @angle:C~_N~_C3 50. 121.9 # TEST!!!!!!!! - angle_coeff @angle:C~_N~_CA 50. 121.9 # wlj - angle_coeff @angle:C~_N~_CH 50. 121.9 # AA(OL) - angle_coeff @angle:C~_N~_CQ 70. 125.2 # wlj - angle_coeff @angle:C~_N~_CT 50. 121.9 # - angle_coeff @angle:C~_N~_C~ 70. 126.4 # wlj - angle_coeff @angle:C~_N~_DM 10.0 109.5 # wlj - angle_coeff @angle:C~_N~_H2 35. 120. # GLN,ASN ** - angle_coeff @angle:C~_N~_H~ 35. 119.8 # AA(OL) - angle_coeff @angle:C~_N~_OH 46. 115.7 # wlj - angle_coeff @angle:C~_N~_OS 70. 108.6 # " - angle_coeff @angle:C~_N~_S~ 70. 112. # wlj - angle_coeff @angle:C~_N~_Zn 20. 126. # Merz, JACS 113, 8262 (1991) - angle_coeff @angle:C~_N§_CH 70. 117.6 # URA,CYT - angle_coeff @angle:C~_N§_CJ 70. 121.6 # URA,CYT - angle_coeff @angle:C~_N§_CM 70. 121.6 # - angle_coeff @angle:C~_N§_CO 70. 117.6 # jtr 12/11/01 - angle_coeff @angle:C~_N§_CT 70. 117.6 # - angle_coeff @angle:C~_N§_H~ 35. 119.2 # - angle_coeff @angle:C~_OH_HO 35. 113.0 # TYR(PHENOL) HARMONY MEOH - angle_coeff @angle:C~_OS_C2 83. 116.9 # - angle_coeff @angle:C~_OS_C3 83. 116.9 # - angle_coeff @angle:C~_OS_CA 83. 116.9 # wlj - angle_coeff @angle:C~_OS_CH 83. 116.9 # from FK506 C -OS-CZ for SKF8 - angle_coeff @angle:C~_OS_CT 83. 116.9 # " - angle_coeff @angle:C~_O~_DM 35. 113.0 # - angle_coeff @angle:C°_CM_CA 80. 122.0 # wlj 9/06 - angle_coeff @angle:C°_CM_CT 80. 122.0 # wlj 9/06 - angle_coeff @angle:C°_CM_F~ 80. 125.0 # wlj 9/06 - angle_coeff @angle:C°_CM_HC 40. 121.0 # wlj 9/06 - angle_coeff @angle:D3_D3_D3 33. 120.00 # JZV - angle_coeff @angle:D3_D3_DM 33. 120.00 # JZV - angle_coeff @angle:D3_DM_D3 33. 109.47 # JZV - angle_coeff @angle:DM_Br_DM 33. 109.47 # wlj - angle_coeff @angle:DM_C=_C= 2. 90.0 # wlj - angle_coeff @angle:DM_C=_CM 2. 90.0 # wlj - angle_coeff @angle:DM_C=_HC 10. 90.0 # wlj - angle_coeff @angle:DM_CM_C= 2. 90.0 # wlj - angle_coeff @angle:DM_CM_CM 2. 90.0 # wlj - angle_coeff @angle:DM_CM_HC 10. 90.0 # wlj - angle_coeff @angle:DM_CZ_CA 5. 90.0 # wlj - angle_coeff @angle:DM_CZ_CZ 5. 90.0 # wlj - angle_coeff @angle:DM_CZ_HC 5. 90.0 # wlj - angle_coeff @angle:DM_Cl_DM 33. 109.47 # wlj - angle_coeff @angle:DM_D3_DM 33. 120.00 # JZV - angle_coeff @angle:DM_DM_Br 10. 180.0 # wlj - angle_coeff @angle:DM_DM_Cl 10. 180.0 # wlj - angle_coeff @angle:DM_DM_D3 33. 109.47 # JZV - angle_coeff @angle:DM_DM_DM 33. 109.47 # wlj - angle_coeff @angle:DM_DM_F~ 10. 180.0 # wlj - angle_coeff @angle:DM_DM_I~ 10. 180.0 # wlj - angle_coeff @angle:DM_F~_DM 33. 109.47 # wlj - angle_coeff @angle:DM_HA_DM 33. 109.47 # wlj - angle_coeff @angle:DM_HC_DM 33. 109.47 # wlj - angle_coeff @angle:DM_HC_HC 0. 109.47 # wlj - angle_coeff @angle:DM_HO_DM 33. 109.47 # wlj - angle_coeff @angle:DM_HS_DM 33. 109.47 # wlj - angle_coeff @angle:DM_H~_DM 33. 109.47 # wlj - angle_coeff @angle:DM_H~_NT 10. 109.5 # wlj - angle_coeff @angle:DM_I~_DM 33. 109.47 # wlj - angle_coeff @angle:DM_N3_CA 10.0 100. # wlj - angle_coeff @angle:DM_N3_CR 10.0 100. # wlj - angle_coeff @angle:DM_N3_CT 10.0 100. # wlj - angle_coeff @angle:DM_NT_H~ 10.0 100. # wlj - angle_coeff @angle:DM_N~_H~ 10.0 100. # wlj - angle_coeff @angle:DM_OH_DM 5. 109.47 # wlj - angle_coeff @angle:DM_ON_DM 10.0 109.5 # wlj - angle_coeff @angle:DM_OS_DM 5. 109.47 # wlj - angle_coeff @angle:DM_O~_DM 10. 117.0 # - angle_coeff @angle:DM_SH_DM 5. 109.47 # wlj - angle_coeff @angle:DM_S~_DM 5. 109.47 # wlj - angle_coeff @angle:F~_CF_F~ 77. 109.1 # wlj - angle_coeff @angle:F~_CM_F~ 80. 108.0 # wlj - angle_coeff @angle:F~_CM_HC 50. 112.0 # wlj - angle_coeff @angle:F~_CT_F~ 77. 109.1 # PAK F-CT-F (emd 5-09-94) - angle_coeff @angle:F~_C~_CT 80. 111.0 # wlj - angle_coeff @angle:F~_C~_O~ 80. 121.0 # wlj - angle_coeff @angle:F~_Si_CT 35. 110.5 # wlj - angle_coeff @angle:H2_N2_H2 35. 120. # ADE,CYT,GUA,GLN,ASN,ARG - angle_coeff @angle:H3_N2_H3 35. 120. # ADE,CYT,GUA,GLN,ASN,ARG - angle_coeff @angle:H3_N3_H3 35. 109.5 # LYS - angle_coeff @angle:H3_N~_H3 35. 120. # ADE,CYT,GUA,GLN,ASN ** - angle_coeff @angle:H4_CW_NA 35. 120.0 # - angle_coeff @angle:H5_CQ_NC 35. 115.45 # - angle_coeff @angle:HA_CA_CW 35. 126.9 # wlj - pyrrole - angle_coeff @angle:HA_CA_DM 2.0 90. # dummy - angle_coeff @angle:HA_CA_NA 35. 120.0 # - angle_coeff @angle:HA_CA_NB 35. 119.1 # Added DSM (from HC-CM-NA) - angle_coeff @angle:HA_CK_NA 35. 120.0 # wlj - angle_coeff @angle:HA_CK_NB 35. 120.0 # wlj - angle_coeff @angle:HA_CK_N§ 35. 120.0 # - angle_coeff @angle:HA_CM_NA 35. 120.0 # - angle_coeff @angle:HA_CQ_NC 35. 115.45 # - angle_coeff @angle:HA_CR_NA 35. 120.0 # - angle_coeff @angle:HA_CR_NB 35. 120.0 # - angle_coeff @angle:HA_CR_OA 35. 117.0 # " - angle_coeff @angle:HA_CS_CU 35. 128.5 # MKD MP2(full)/6-311G(d,p) - new pyrazole - angle_coeff @angle:HA_CU_CS 35. 129.2 # MKD MP2(full)/6-311G(d,p) - new pyrazole - angle_coeff @angle:HA_CV_CW 35. 128.2 # wlj - angle_coeff @angle:HA_CV_NB 35. 121.7 # wlj 6/13 - angle_coeff @angle:HA_CW_C= 35. 130.7 # wlj - angle_coeff @angle:HA_CW_CA 35. 130.7 # wlj - angle_coeff @angle:HA_CW_CV 35. 132.0 # wlj - imidazole & triazole - angle_coeff @angle:HA_CW_NA 35. 121.6 # wlj - angle_coeff @angle:HA_CX_CX 35. 130.7 # jtr - copy from HA-CW-CV for HIP - angle_coeff @angle:HA_CX_NA 35. 120.0 # jtr: HIP HD2-CD2-NE2 - angle_coeff @angle:HC_C=_C! 35. 119.9 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:HC_C=_CW 35. 122.0 # wlj - angle_coeff @angle:HC_CM_HC 35. 117.0 # wlj - angle_coeff @angle:HC_CM_NA 35. 119.1 # copy from above for CytH+ (jtr 5-14-91) - angle_coeff @angle:HC_CM_N§ 35. 119.1 # - angle_coeff @angle:HC_CO_HC 33. 109.5 # " : HC-CT-HC - wd 6/95 - angle_coeff @angle:HC_CO_N§ 35. 109.5 # - angle_coeff @angle:HC_CS_CB 35. 126.8 # - angle_coeff @angle:HC_CS_CW 35. 126.8 # - angle_coeff @angle:HC_CT_Br 51. 107.6 # wlj - angle_coeff @angle:HC_CT_C+ 35.0 105.0 # wlj - angle_coeff @angle:HC_CT_C2 35. 109.5 # Added DSM (from C -CT-HC) - angle_coeff @angle:HC_CT_CQ 35. 109.5 # MKD synonym for HC-CT-CA - angle_coeff @angle:HC_CT_CU 35. 110.3 # MKD MP2(full)/6-311G(d,p) - 3-methylisoxazole - angle_coeff @angle:HC_CT_CZ 35. 108.5 # wlj - angle_coeff @angle:HC_CT_Cl 51. 107.6 # " see also JACS 121,9198 - angle_coeff @angle:HC_CT_F~ 40. 107.0 # wlj - angle_coeff @angle:HC_CT_HC 33. 107.8 # CHARMM 22 - angle_coeff @angle:HC_CT_I~ 75. 111.0 # wlj - angle_coeff @angle:HC_CT_N2 35. 109.5 # - angle_coeff @angle:HC_CT_N3 35. 109.5 # - angle_coeff @angle:HC_CT_NA 35. 109.5 # copy from above for CytH+ (jtr 5-14-91) - angle_coeff @angle:HC_CT_NC 35. 109.5 # - angle_coeff @angle:HC_CT_NE 35. 109.5 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:HC_CT_NM 35. 109.5 # - angle_coeff @angle:HC_CT_NO 35. 105.0 # wlj nitro - angle_coeff @angle:HC_CT_NT 35. 109.5 # JACS 115, 9620 (93) - angle_coeff @angle:HC_CT_NY 35. 109.5 # jtr: neutral ARG - angle_coeff @angle:HC_CT_NZ 35. 108.5 # wlj 10/04 isonitrile - angle_coeff @angle:HC_CT_N~ 35. 109.5 # - angle_coeff @angle:HC_CT_N§ 35. 109.5 # jtr (12/7/01) - angle_coeff @angle:HC_CT_OH 35. 109.5 # - angle_coeff @angle:HC_CT_OS 35.0 109.5 # SUG - angle_coeff @angle:HC_CT_P+ 41. 109.5 # " - angle_coeff @angle:HC_CT_P~ 41. 109.5 # wlj 11/95 MM3 based JACS 114, 8536 (92) - angle_coeff @angle:HC_CT_SH 35. 109.5 # - angle_coeff @angle:HC_CT_S~ 35. 109.5 # - angle_coeff @angle:HC_CY_CA 35. 114.0 # " - angle_coeff @angle:HC_CY_CP 35. 114.0 # " - angle_coeff @angle:HC_CY_CT 35. 114.3 # " - angle_coeff @angle:HC_CY_C^ 37.5 110.0 # " - angle_coeff @angle:HC_CY_HC 35. 114.3 # " - angle_coeff @angle:HC_CY_NT 35. 114.3 # nev, copy from HC-CY-CT rcr HIVRT - angle_coeff @angle:HC_CY_N^ 35. 111.0 # " - angle_coeff @angle:HC_CY_N~ 35. 108.0 # " - angle_coeff @angle:HC_CY_O^__1 37.5 114.0 # " - angle_coeff @angle:HC_CY_O^__2 37.5 117.2 # " - angle_coeff @angle:HC_CY_S~ 37.5 108.0 # " - angle_coeff @angle:HC_CZ_CZ 112. 180. # do 1/99 - JPOC, 9, 191(1996) - angle_coeff @angle:HC_C~_HC 35. 115.0 # wlj check - angle_coeff @angle:HC_C~_N~ 40. 114. # wlj - angle_coeff @angle:HC_C~_OH 40. 115. # " - angle_coeff @angle:HC_C~_OS 40. 115. # " - angle_coeff @angle:HO_OH_DM 10.0 109.47 # wlj - angle_coeff @angle:HO_OH_P~ 55.0 108.5 # SUG(OL) - angle_coeff @angle:HO_OH_Zn 100. 126. # - angle_coeff @angle:HS_SH_HS 35. 92.07 # - angle_coeff @angle:HS_SH_LP 150. 96.7 # - angle_coeff @angle:H~_N2_CR 35. 120. # MKD MP2(full)/aug-ccpVTZ - aminoimidazol - angle_coeff @angle:H~_N2_H~ 35. 120. # MKD MP2(full)/aug-ccpVTZ - aminoimidazol, changed from 113.0 - angle_coeff @angle:H~_N3_H~ 43.6 109.5 # wlj - angle_coeff @angle:H~_NE_CT 35. 123.2 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:H~_NE_C~ 35. 112.5 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:H~_NT_H~ 43.6 106.4 # wlj MM3 based - angle_coeff @angle:H~_NY_H~ 43.6 106.4 # jtr: neutral ARG - angle_coeff @angle:H~_N~_H~ 35. 120. # ADE,CYT,GUA,GLN,ASN ** - angle_coeff @angle:H~_N~_OH 35. 110.2 # wlj - angle_coeff @angle:H~_N~_SY 100.0 111.0 # - angle_coeff @angle:H~_Si_CA 30. 110.0 # wlj - angle_coeff @angle:H~_Si_CT 28. 110.5 # wlj fit to expt - angle_coeff @angle:H~_Si_H~ 33. 109.0 # wlj fit to expt - angle_coeff @angle:H~_Si_OH 35. 111.0 # wlj - angle_coeff @angle:H~_Si_OS 35. 111.0 # wlj - angle_coeff @angle:H~_Si_Si 25. 110.5 # wlj - angle_coeff @angle:I~_Si_CT 35. 110.5 # wlj - angle_coeff @angle:LP_N=_C! 150.0 120.0 # - angle_coeff @angle:LP_N=_C= 150.0 120.0 # - angle_coeff @angle:LP_N=_CA 150.0 120.0 # - angle_coeff @angle:LP_N=_CM 150.0 120.0 # - angle_coeff @angle:LP_N=_N= 150.0 120.0 # - angle_coeff @angle:LP_NB_CP 150.0 128.0 # - angle_coeff @angle:LP_NB_CR 150.0 128.0 # - angle_coeff @angle:LP_NB_CU 150.0 128.0 # - angle_coeff @angle:LP_NB_CV 150.0 128.0 # - angle_coeff @angle:LP_NB_NH 150.0 128.0 # - angle_coeff @angle:LP_NB_NS 150.0 128.0 # - angle_coeff @angle:LP_NB_NX 150.0 128.0 # - angle_coeff @angle:LP_NB_OA 150.0 128.0 # - angle_coeff @angle:LP_NB_SA 150.0 128.0 # - angle_coeff @angle:LP_NC_C! 150.0 120.0 # - angle_coeff @angle:LP_NC_C= 150.0 120.0 # - angle_coeff @angle:LP_NC_CA 150.0 120.0 # wlj 7/14 - angle_coeff @angle:LP_NC_CB 150.0 120.0 # - angle_coeff @angle:LP_NC_CM 150.0 120.0 # - angle_coeff @angle:LP_NC_CQ 150.0 120.0 # - angle_coeff @angle:LP_NC_CT 150.0 120.0 # - angle_coeff @angle:LP_NC_CZ 150.0 120.0 # - angle_coeff @angle:LP_NC_C° 150.0 120.0 # - angle_coeff @angle:LP_NC_H~ 150.0 120.0 # - angle_coeff @angle:LP_NC_NC 150.0 120.0 # - angle_coeff @angle:LP_NC_OH 150.0 120.0 # - angle_coeff @angle:LP_NC_OS 150.0 120.0 # - angle_coeff @angle:LP_NC_S~ 150.0 120.0 # - angle_coeff @angle:LP_NZ_CZ 150.0 180.0 # - angle_coeff @angle:LP_OA_CB 150.0 126.0 # - angle_coeff @angle:LP_OA_CR 150.0 126.0 # - angle_coeff @angle:LP_OA_CW 150.0 126.0 # - angle_coeff @angle:LP_OA_NB 150.0 126.0 # - angle_coeff @angle:LP_SA_CB 150.0 134.0 # - angle_coeff @angle:LP_SA_CP 150.0 134.0 # - angle_coeff @angle:LP_SA_CR 150.0 134.0 # - angle_coeff @angle:LP_SA_NB 150.0 134.0 # - angle_coeff @angle:LP_SH_LP 10. 160.0 # - angle_coeff @angle:LP_S~_LP 10. 160.0 # - angle_coeff @angle:LP_S~_S~ 150. 96.7 # - angle_coeff @angle:N2_CA_N2 70. 120. # ARG(OL) - angle_coeff @angle:N2_CA_NA 70. 116.0 # GUA - angle_coeff @angle:N2_CA_NC 70. 119.3 # ADE,GUA - angle_coeff @angle:N2_CQ_NC 70. 119.3 # wlj - angle_coeff @angle:N2_CQ_N~ 70. 116.0 # wlj - angle_coeff @angle:N2_CR_NA 70. 126.65 # MKD MP2(full)/aug-ccpVTZ - aminoimidazol - angle_coeff @angle:N2_CZ_NZ 150. 180. # wlj - angle_coeff @angle:N=_C=_HC 35. 120.0 # wlj imine check - angle_coeff @angle:N=_C~_HC 35. 116.0 # wlj imine - check - angle_coeff @angle:NA_C!_CA 63. 119.8 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:NA_C!_NA 63. 115.7 # MKD MP2(full)/6-311G(d,p) new only give NA-C!-NX in paper? - angle_coeff @angle:NA_C!_NC 63. 116.2 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:NA_CA_NB 70. 123.3 # Added DSM (from NA-CA-NC) - angle_coeff @angle:NA_CA_NC 70. 123.3 # GUA - angle_coeff @angle:NA_CB_CS 70. 107.7 # wlj/ah - angle_coeff @angle:NA_CB_NC 70. 126.2 # wlj - angle_coeff @angle:NA_CK_H5 35. 123.05 # - angle_coeff @angle:NA_CK_NB 70. 113.9 # wlj - angle_coeff @angle:NA_CM_CT 70. 120. # hept, copy from PHE(OL) rcr HIVRT - angle_coeff @angle:NA_CM_H4 35. 119.1 # - angle_coeff @angle:NA_CM_NC 70. 123.3 # GUA - angle_coeff @angle:NA_CM_N~ 70. 120.0 # wlj - angle_coeff @angle:NA_CM_OS 70. 120. # hept, copy from CA-CA-OS rcr HIVRT - angle_coeff @angle:NA_CP_NA 70. 110.75 # HISP(OL) - angle_coeff @angle:NA_CP_NB 70. 111.6 # HIS(OL) - angle_coeff @angle:NA_CR_CA 70. 125.0 # wlj - angle_coeff @angle:NA_CR_CT 70. 125.0 # wlj - angle_coeff @angle:NA_CR_NA 70. 106.7 # MKD MP2(full)/aug-ccpVTZ - aminoimidazol,HIP - angle_coeff @angle:NA_CR_NB__1 70. 110.5 # MKD MP2(full)/6-311G(d,p) changed from 120.0 - angle_coeff @angle:NA_CR_NB__2 70. 114.0 # wlj ai purine 6/14 - angle_coeff @angle:NA_CR_NB__3 70. 110.5 # MKD MP2(full)/6-311G(d,p) changed from 120.0 - angle_coeff @angle:NA_CR_NC 70. 126.2 # wlj - angle_coeff @angle:NA_CR_SY 70. 120. # wlj - angle_coeff @angle:NA_CT_C~ 63. 109.6 # MKD MP2/6-311G(d,p) - angle_coeff @angle:NA_CW_CS 70. 107.7 # wlj/nm - angle_coeff @angle:NA_CW_NT 60. 121.5 # JT-R 2014/04 amino pyrrole MP2/aug-cc-pVTZ - angle_coeff @angle:NA_CW_OH 65. 122.0 # JT-R 2014/04 hydroxy pyrrole MP2/aug-cc-pVTZ - angle_coeff @angle:NA_CW_OS 60. 120.0 # JT-R 2014/04 methoxy pyrrole MP2/aug-cc-pVTZ - angle_coeff @angle:NA_CW_SH 65. 122.0 # JT-R 2014/04 thiol pyrrole MP2/aug-cc-pVTZ - angle_coeff @angle:NA_CW_S~ 65. 122.0 # JT-R 2014/04 thiomethyl pyrrole MP2/aug-cc-pVTZ - angle_coeff @angle:NA_C~_NA 70. 118.6 # copy from above for CytH+ (jtr 5-14-91) - angle_coeff @angle:NA_C~_O~ 80. 120.6 # URA(2),GUA - angle_coeff @angle:NA_NB_DM 10.0 125. # wlj - angle_coeff @angle:NB_CB_N~ 70. 126.2 # wlj - angle_coeff @angle:NB_CK_H5 35. 123.05 # - angle_coeff @angle:NB_CR_CT 70. 125.0 # wlj - angle_coeff @angle:NB_CR_NB 70. 112.2 # MKD MP2(full)/6-311++G(d,p) - negatively charged tetrazole - angle_coeff @angle:NB_CR_NT 70. 126.1 # wlj - angle_coeff @angle:NB_CR_N~ 70. 126.2 # wlj - angle_coeff @angle:NB_CR_OA 70. 115.0 # JT-R oxatriazoles - angle_coeff @angle:NB_CR_OS 70. 115.0 # " - angle_coeff @angle:NB_CR_SA 70. 115.0 # " - angle_coeff @angle:NB_CR_SY 70. 120. # wlj - angle_coeff @angle:NB_CR_S~__1 70. 113.6 # wlj - angle_coeff @angle:NB_CR_S~__2 70. 115.0 # " - angle_coeff @angle:NB_CR_S~__3 70. 113.6 # wlj - angle_coeff @angle:NB_CU_CS 70. 111.9 # " - angle_coeff @angle:NB_CU_CT 70. 118.9 # " - angle_coeff @angle:NB_CU_CZ 70. 118.9 # - angle_coeff @angle:NB_CU_HA 35. 118.9 # " - angle_coeff @angle:NB_CV_CT 70. 124.5 # wlj - angle_coeff @angle:NB_CW_CS 70. 111.9 # " - angle_coeff @angle:NB_CW_CT 70. 118.9 # " - angle_coeff @angle:NB_NA_CA 70. 118.4 # " - angle_coeff @angle:NB_NA_CT 70. 118.4 # " - angle_coeff @angle:NB_NA_CW__1 56. 113.1 # " - angle_coeff @angle:NB_NA_CW__2 56. 111.4 # wlj 6/13 - angle_coeff @angle:NB_NA_H~ 56. 119.3 # " wlj 6/13 - angle_coeff @angle:NB_NB_DM 10.0 125. # wlj - angle_coeff @angle:NB_NB_NA 70. 107.0 # wlj 6/13 - angle_coeff @angle:NB_NB_NB 70. 109.4 # MKD MP2(full)/6-311++G(d,p) - negatively charged tetrazole - angle_coeff @angle:NB_NB_OA 70. 110.0 # JT-R oxatriazoles - angle_coeff @angle:NB_NB_SA 70. 114.0 # JT-R thiatriazole - angle_coeff @angle:NB_NX_CW 56. 113.1 # MKD synonym for NB-NA-CW - angle_coeff @angle:NB_OA_CR 70. 101.3 # JT-R oxatriazoles - angle_coeff @angle:NB_OA_NB 70. 103.4 # JT-R oxatriazole - angle_coeff @angle:NB_OS_CR 70. 101.3 # JT-R oxatriazoles - angle_coeff @angle:NB_OS_DM 10.0 125. # wlj - angle_coeff @angle:NB_SA_NB 70. 87.6 # JT-R thiatriazole - angle_coeff @angle:NB_S~_DM 10.0 130. # wlj - angle_coeff @angle:NC_C!_NC 70. 126.3 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:NC_CA_CT 70. 116.0 # wlj - angle_coeff @angle:NC_CA_CY 70. 116.0 # copy of above for cpr-pyridine JT-R 2014/04 - angle_coeff @angle:NC_CA_Cl 75. 120.0 # nev, copy from CA-CA-Cl rcr HIVRT - angle_coeff @angle:NC_CA_HA 35. 116.0 # wlj 12/96 based on pyridine - angle_coeff @angle:NC_CA_NT 70. 116.0 # nev, copy from NC-CA-CT rcr HIVRT - angle_coeff @angle:NC_CA_NY 70. 124.1 # jtr: neutral ARG - angle_coeff @angle:NC_CA_N~ 70. 118.0 # wlj 6/14 ai - angle_coeff @angle:NC_CA_OH 70. 120. # wlj - angle_coeff @angle:NC_CA_OS 70. 120.0 # MKD MP2(full)/6-311G(d,p) - angle_coeff @angle:NC_CA_SH 70. 117.0 # JT-R 2014/04 thiol pyridine MP2/aug-cc-pVTZ - angle_coeff @angle:NC_CA_S~ 70. 117.0 # JT-R 2014/04 thiomethyl pyridine MP2/aug-cc-pVTZ - angle_coeff @angle:NC_CI_NC 70. 129.1 # ADE - angle_coeff @angle:NC_CM_N~ 70. 118.0 # wlj 6/14 ai - angle_coeff @angle:NC_CQ_CT 70. 115.5 # wlj - angle_coeff @angle:NC_CQ_NC 70. 129.1 # - angle_coeff @angle:NC_C~_HC__1 35. 122.0 # wlj - angle_coeff @angle:NC_C~_HC__2 35. 116.0 # wlj imine - check - angle_coeff @angle:NC_C~_NA 70. 118.6 # - angle_coeff @angle:NC_C~_O~ 80. 122.5 # CYT - angle_coeff @angle:NC_NZ_NZ 100. 180.0 # wlj azide - angle_coeff @angle:NE_C~_NE 70. 105.8 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:NM_C~_O~ 80. 122.9 # - angle_coeff @angle:NO_ON_DM 10.0 109.5 # wlj - angle_coeff @angle:NS_CT_HC 35. 109.5 # MKD synonym for HC-CT-NA - angle_coeff @angle:NS_CW_HA 35. 121.6 # MKD synonym for NA-CW-HA - angle_coeff @angle:NT_CT_S~ 50. 114.7 # nev, copy from CT-CT-S rcr HIVRT - angle_coeff @angle:NT_C~_CT 70. 116.0 # nev, copy from CT-C -CT rcr HIVRT - angle_coeff @angle:NT_C~_CW 70. 116.0 # bhap, copy from CT-C -CT rcr HIVRT - angle_coeff @angle:NT_C~_O~ 80. 120.4 # nev, copy from CT-C -O rcr HIVRT - angle_coeff @angle:NT_NT_H~ 35.0 106.0 # wlj 1/14 - angle_coeff @angle:NT_SY_CT 62.0 102.0 # nev, copy from CT-SY-CT rcr HIVRT - angle_coeff @angle:NX_C!_CA 63. 119.8 # MKD synonym for NA-C!-CA - angle_coeff @angle:NX_C!_NA 63. 115.7 # MKD synonym for NA-C!-NA - angle_coeff @angle:NX_C!_NC 63. 116.2 # MKD synonym for NA-C!-NC - angle_coeff @angle:NX_CW_CS 70. 107.7 # MKD synonym for NA-CW-CS - angle_coeff @angle:NX_CW_HA 35. 121.6 # MKD synonym for HA-CW-NA - angle_coeff @angle:NY_CA_NY 70. 111.8 # jtr: neutral ARG - angle_coeff @angle:NZ_CZ_DM 10.0 90.0 # wlj - angle_coeff @angle:N^_CT_CT 80. 110.0 # " - angle_coeff @angle:N^_CT_C~ 80. 113.0 # " - angle_coeff @angle:N^_CT_HC 35. 109.5 # " - angle_coeff @angle:N^_CY_S~ 55. 109.0 # " - angle_coeff @angle:N^_C^_CY 70. 91.0 # " - angle_coeff @angle:N^_C^_O~ 80. 134.0 # " - angle_coeff @angle:N~_C=_NA 70. 116.0 # GUA - angle_coeff @angle:N~_C=_NC 70. 119.3 # ADE,GUA - angle_coeff @angle:N~_CA_HA 35. 119.1 # wlj - angle_coeff @angle:N~_CQ_NC 70. 123.3 # wlj - angle_coeff @angle:N~_CT_C2 80. 109.7 # Added DSM (from N -CT-C3) - angle_coeff @angle:N~_CT_OS 50. 109.5 # lac, copy from CT-CT-OS rcr HIVRT - angle_coeff @angle:N~_CY_C^ 70. 117.0 # " - angle_coeff @angle:N~_C~_N~ 70. 114.2 # copy from above for Urea (jtr 5-14-91) - angle_coeff @angle:N~_C~_O~ 80. 122.9 # AA(OL) - angle_coeff @angle:N~_C~_S= 70. 127.0 # wlj mod 9/08 - angle_coeff @angle:N~_OH_HO 49. 105.4 # wlj - angle_coeff @angle:N~_OS_CB 70. 104.5 # " - angle_coeff @angle:N~_SY_CA 100. 103.0 # - angle_coeff @angle:N~_SY_CT 100.0 103.0 # - angle_coeff @angle:N~_Zn_N~ 20. 109.5 # - angle_coeff @angle:N~_Zn_O~ 20. 109.5 # - angle_coeff @angle:N§_CB_NC 70. 126.2 # GUA,ADE - angle_coeff @angle:N§_CE_NB 70. 113.9 # ADE,GUA - angle_coeff @angle:N§_CH_OS 80.0 109.5 # SUG - angle_coeff @angle:N§_CK_H5 35. 123.05 # - angle_coeff @angle:N§_CK_NB 70. 113.9 # - angle_coeff @angle:N§_CM_CT 70. 120. # hept, copy from PHE(OL) rcr HIVRT - angle_coeff @angle:N§_CM_H4 35. 119.1 # jtr 12/11/01 - angle_coeff @angle:N§_CM_OS 70. 120. # hept, copy from CA-CA-OS rcr HIVRT - angle_coeff @angle:N§_CO_OS 50. 109.5 # jtr (12/7/01) - angle_coeff @angle:N§_CT_OS 50. 109.5 # - angle_coeff @angle:N§_C~_NA 70. 115.4 # URA - angle_coeff @angle:N§_C~_NC 70. 118.6 # CYT - angle_coeff @angle:N§_C~_O~ 80. 120.9 # URA,CYT - angle_coeff @angle:O2_C~_O2 80. 126.0 # GLU(OL) SCH JPC 79,2379 - angle_coeff @angle:O2_P~_O2 140.0 119.9 # SUG(OL) - angle_coeff @angle:O2_P~_OH 45.0 108.23 # SUG(OL) - angle_coeff @angle:O2_P~_OS 100.0 108.23 # SUG(OL) - angle_coeff @angle:OA_CW_C= 60. 117.1 # JT-R 2014/04 furan MP2/aug-cc-pVTZ - angle_coeff @angle:OA_CW_CM 60. 117.1 # JT-R 2014/04 furan MP2/aug-cc-pVTZ - angle_coeff @angle:OA_CW_CS 70. 109.8 # JT-R 2014/04 furan MP2/aug-cc-pVTZ was using 70,110.6 wlj - angle_coeff @angle:OA_CW_HA 35. 113.4 # wlj furan - angle_coeff @angle:OA_CW_NT 60. 116.8 # JT-R 2014/04 furan MP2/aug-cc-pVTZ - angle_coeff @angle:OA_CW_OH 60. 115.0 # JT-R 2014/04 furan MP2/aug-cc-pVTZ - angle_coeff @angle:OA_CW_OS 60. 115.9 # JT-R 2014/04 furan MP2/aug-cc-pVTZ - angle_coeff @angle:OA_CW_SH 60. 116.3 # JT-R 2014/04 furan MP2/aug-cc-pVTZ - angle_coeff @angle:OA_CW_S~ 60. 116.8 # JT-R 2014/04 furan MP2/aug-cc-pVTZ - angle_coeff @angle:OH_CO_HC 35.0 109.5 # " : HC-CT-OS - wd 6/95 Glucose - angle_coeff @angle:OH_CP_CS 65. 127.7 # JT-R 2014/04 hydroxy thiophene MP2/aug-cc-pVTZ was using 70,120.0 wlj - angle_coeff @angle:OH_CW_CS 65. 130.0 # JT-R 2014/04 hydroxy pyrrole MP2/aug-cc-pVTZ was using 70,120.0 wlj - angle_coeff @angle:OH_HO_DM 10.0 109.47 # wlj - angle_coeff @angle:OH_P~_OH 45.0 102.6 # SUG(OL) - angle_coeff @angle:OH_P~_OS 45.0 102.6 # SUG(OL) - angle_coeff @angle:OH_SY_CA 75.0 96.4 # - angle_coeff @angle:OH_SY_CT 75.0 96.4 # - angle_coeff @angle:ON_NO_ON 80. 125.0 # wlj nitro - angle_coeff @angle:ON_N~_ON 80. 120.0 # wlj nitrate anion - angle_coeff @angle:OS_B~_OS 92.6 104.5 # wlj - temp borate B3LYP - angle_coeff @angle:OS_CB_CB 70. 110.6 # wlj - angle_coeff @angle:OS_CM_HC 35. 114.5 # - angle_coeff @angle:OS_CO_CT 50. 109.5 # hexopyranoses : CT-CT-OS - wd 3/95 Glucose - angle_coeff @angle:OS_CO_HC 35.0 109.5 # " : HC-CT-OS - wd 6/95 Glucose - angle_coeff @angle:OS_CO_OH 92.6 111.55 # Ha,CarbRes 180,207(88)Merz,JCC 15,1019 (94) - angle_coeff @angle:OS_CO_OS 92.6 111.55 # ACETAL - wlj 2/93 - angle_coeff @angle:OS_CW_C= 70. 110.0 # wlj furan - angle_coeff @angle:OS_CW_CS 60. 130.0 # JT-R 2014/04 methoxy pyrrole MP2/aug-cc-pVTZ was using 70,110.6 wlj - angle_coeff @angle:OS_C~_CA 81. 111.4 # wlj - angle_coeff @angle:OS_C~_CT 81. 111.4 # " - angle_coeff @angle:OS_C~_N~ 81. 111.4 # bhap, copy from OS-C -CT rcr HIVRT - angle_coeff @angle:OS_P~_OS 45.0 102.6 # SUG(OL) - angle_coeff @angle:OS_SY_F~ 62.0 107.0 # - angle_coeff @angle:OS_SY_OY 62.0 107.0 # - angle_coeff @angle:OS_Si_OS 60. 110.0 # wlj - angle_coeff @angle:OU_U~_OU 150.0 180.0 # J Phys Chem 97, 5685 (1993) - angle_coeff @angle:OY_SY_CA 74. 107.2 # - angle_coeff @angle:OY_SY_CT 74.0 108.9 # - angle_coeff @angle:OY_SY_F~ 62.0 106.2 # wlj 9/19 - angle_coeff @angle:OY_SY_NT 74.0 108.9 # nev, copy from OY-SY-CT rcr HIVRT - angle_coeff @angle:OY_SY_N~ 120.0 107.0 # - angle_coeff @angle:OY_SY_OH 74.0 108.7 # - angle_coeff @angle:OY_SY_OY__1 104.0 123.0 # wlj 9/19 from MeSO2F - angle_coeff @angle:OY_SY_OY__2 104.0 119.0 # - angle_coeff @angle:OY_SZ_CT 74.0 107.0 # - angle_coeff @angle:OY_SZ_DM 10.0 90. # dummy - angle_coeff @angle:O~_C~_Br 75. 119.0 # wlj - angle_coeff @angle:O~_C~_Cl 75. 119.0 # wlj - angle_coeff @angle:O~_C~_HC 35. 123.0 # wlj - angle_coeff @angle:O~_C~_NE 70. 127.5 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:O~_C~_O2 80. 126.0 # adk - angle_coeff @angle:O~_C~_OH 80. 121.0 # RCOOH wlj 2/15/95 - angle_coeff @angle:O~_C~_OS 83. 123.4 # J.Comp.Chem.1990,11,1181 for SKF8 - angle_coeff @angle:O~_C~_O~ 80. 126.0 # COO- terminal residues - angle_coeff @angle:O~_C°_O~ 160. 180. # wlj 1/23 fro CO2 - check - angle_coeff @angle:O~_P~_OH 100.0 108.23 # SUG(OL) - angle_coeff @angle:O~_P~_OS 100.0 108.23 # SUG(OL) - angle_coeff @angle:P~_CA_CA 85. 119.4 # - angle_coeff @angle:P~_OS_P~ 100. 120.5 # - angle_coeff @angle:S=_C~_HC 35. 127.0 # wlj - angle_coeff @angle:SA_CP_C! 63. 121.7 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:SA_CP_C= 70. 121.4 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_CM 70. 121.4 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_CS 70. 111.0 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:SA_CP_CT 70. 121.4 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_CV 70. 111.0 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:SA_CP_CY 70. 121.1 # JT-R 2014/04 cyclopropyl thiophene MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_HA 35. 120.0 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:SA_CP_NT 70. 120.8 # JT-R 2014/04 amino thiophene MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_OH 70. 120.3 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_OS 60. 120.3 # JT-R 2014/04 methoxy thiophene MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_SH 65. 121.6 # JT-R 2014/04 thiophene thiol MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_S~ 65. 121.6 # JT-R 2014/04 thiophene thioethers MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CR_HA 35. 125.0 # wlj 12/07 - angle_coeff @angle:SA_CW_CT 70. 125.0 # wlj 1/09 - angle_coeff @angle:SH_CW_CS 65. 130.0 # JT-R 2014/04 thiol pyrrole MP2/aug-cc-pVTZ was using 70,120.0 wlj - angle_coeff @angle:SH_HS_DM 10.0 109.47 # wlj - angle_coeff @angle:SY_CA_CA 85. 119.4 # - angle_coeff @angle:SY_CT_F~ 50. 109.5 # bhap, copy from CT-CT-F rcr HIVRT - angle_coeff @angle:SY_CT_HC 35.0 109.5 # - angle_coeff @angle:SY_NT_H~ 35.0 115.0 # bhap, adjusted from CT-NT-H rcr HIVRT - angle_coeff @angle:SY_N~_CT 50. 120.0 # - angle_coeff @angle:SY_OH_HO 74.0 110.0 # - angle_coeff @angle:SZ_CT_HC 35.0 109.5 # - angle_coeff @angle:Si_CT_HC 35. 110.9 # wlj fit to expt - angle_coeff @angle:Si_OH_HO 40. 117.0 # wlj - angle_coeff @angle:Si_OS_Si 20. 145.0 # wlj - angle_coeff @angle:S~_CA_CA 85. 119.4 # thioanisole copy from SY-CA-CA rcr HIVRT - angle_coeff @angle:S~_CB_CB 70. 111.0 # wlj - angle_coeff @angle:S~_CM_CM 85. 119.4 # hept, copy from SY-CA-CA rcr HIVRT - angle_coeff @angle:S~_CM_NA 85. 119.4 # hept, copy from SY-CA-CA rcr HIVRT - angle_coeff @angle:S~_CM_N§ 85. 119.4 # hept, copy from SY-CA-CA rcr HIVRT - angle_coeff @angle:S~_CR_CT 70. 125.0 # wlj 1/09 - angle_coeff @angle:S~_CR_NT 70. 120.2 # wlj - angle_coeff @angle:S~_CR_N~ 70. 125.0 # wlj 12/07 - angle_coeff @angle:S~_CW_CS 65. 130.0 # JT-R 2014/04 thiomethyl pyrrole MP2/aug-cc-pVTZ was 70,111.0 wlj - angle_coeff @angle:S~_CW_CV 70. 111.0 # wlj - angle_coeff @angle:S~_CW_HA 35. 125.0 # wlj 12/07 - angle_coeff @angle:S~_CW_N~ 70. 125.0 # wlj 12/07 - angle_coeff @angle:S~_CZ_CZ 140. 180. # wlj 9/06 - angle_coeff @angle:YC_CY_CY 30.0 79.2 # " - angle_coeff @angle:tipH_tipO_tipH 55.00 104.52 # TIP3/4/5P/F H-O-H - angle_coeff @angle:spcH_spcO_spcH 55.00 109.47 # SPC-SPC/E H-O-H - angle_coeff @angle:opcH_opcO_opcH 55.00 103.6 # OPC H-O-H - } # (end of angle_coeffs) - - write_once("Data Angles By Type") { - @angle:C£_C2_CH @atom:*_b*_aC**_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C£_CB_CA @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C£_CB_CC @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCC*_d*_i* - @angle:C£_CB_CD @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCD*_d*_i* - @angle:C£_CB_CN @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCN*_d*_i* - @angle:C£_CC_NA @atom:*_b*_aC**_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:C£_CG_NA @atom:*_b*_aC**_d*_i* @atom:*_b*_aCG*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:C£_CT_CT @atom:*_b*_aC**_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C£_CT_HC @atom:*_b*_aC**_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C2_C£_CB @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:C2_C£_CC @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCC*_d*_i* - @angle:C2_C£_CG @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCG*_d*_i* - @angle:C2_C£_CW @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CB_C£_CG @atom:*_b*_aCB*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCG*_d*_i* - @angle:CB_C£_CT @atom:*_b*_aCB*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CB_C£_CW @atom:*_b*_aCB*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CT_C£_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:HC_C£_CB @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:HC_C£_CW @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:Br_CM_HC @atom:*_b*_aBr*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:Br_CT_Br @atom:*_b*_aBr*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:Br_Si_CT @atom:*_b*_aBr*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:B~_OS_CT @atom:*_b*_aB~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C!_C!_NA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:C!_C!_NC @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:C!_C=_C= @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:C!_C=_HA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:C!_CA_C! @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:C!_CA_HA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:C!_CA_NC @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:C!_CA_OH @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:C!_CB_CB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:C!_CR_NA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:C!_CR_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:C!_CR_OS @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C!_CV_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:C!_CW_NA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:C!_CW_NS @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNS*_d*_i* - @angle:C!_CW_OS @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOS*_d*_i* - 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@angle:C7_C7_CT @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C8_C7_C2 @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C8_C7_C3 @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C8_C7_C7 @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC7*_d*_i* - @angle:C8_C7_C8 @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC8*_d*_i* - @angle:C8_C7_CH @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C8_C7_CT @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C8_C8_C2 @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C8_C8_C3 @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C8_C8_C7 @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC7*_d*_i* - @angle:C8_C8_C8 @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC8*_d*_i* - @angle:C8_C8_CH @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C8_C8_CT @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C8_SY_C3 @atom:*_b*_aC8*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C9_C7_C2 @atom:*_b*_aC9*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C9_C7_C3 @atom:*_b*_aC9*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C9_C7_C7 @atom:*_b*_aC9*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC7*_d*_i* - @angle:C9_C7_C8 @atom:*_b*_aC9*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC8*_d*_i* - @angle:C9_C7_CH @atom:*_b*_aC9*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C9_C7_CT @atom:*_b*_aC9*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C9_C8_C2 @atom:*_b*_aC9*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C9_C8_C3 @atom:*_b*_aC9*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C9_C8_C7 @atom:*_b*_aC9*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC7*_d*_i* - @angle:C9_C8_C8 @atom:*_b*_aC9*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC8*_d*_i* - @angle:C9_C8_CH @atom:*_b*_aC9*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C9_C8_CT @atom:*_b*_aC9*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C9_C8_SY @atom:*_b*_aC9*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aSY*_d*_i* - @angle:C=_C!_C! @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:C=_C!_CR @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:C=_C!_CS @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:C=_C!_CW @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:C=_C!_NA @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:C=_C!_NX @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNX*_d*_i* - @angle:C=_C=_CT @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C=_C=_HA @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:C=_C=_HC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C=_CA_NC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:C=_CM_CM @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:C=_CM_C~ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:C=_CM_HA @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:C=_CM_HC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C=_CM_OH @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:C=_CM_OS @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C=_CT_HC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C=_CZ_CZ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:C=_CZ_NZ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:C=_C|_CT @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C=_C|_HC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C=_C~_CT @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C=_C~_HC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C=_C~_O~ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:C=_N~_H~ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CA_Br_DM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CA_Br_XB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aXB*_d*_i* - @angle:CA_C!_C! @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:CA_C!_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CA_C!_CB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:CA_C!_CR @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:CA_C!_CS @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:CA_C!_CU @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCU*_d*_i* - @angle:CA_C!_CV @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:CA_C!_CW @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CA_C!_NC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CA_C!_NE @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNE*_d*_i* - @angle:CA_C2_CH @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:CA_C=_CM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:CA_C=_HC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CA_CA_Br @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:CA_CA_C! @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:CA_CA_C= @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:CA_CA_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CA_CA_CB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* - 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@angle:CA_CW_NA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CA_CY_O^ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* - @angle:CA_CZ_CZ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:CA_CZ_NZ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:CA_Cl_DM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CA_Cl_XC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aXC*_d*_i* - @angle:CA_C|_C| @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* - @angle:CA_C|_HC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CA_C~_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CA_C~_HC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CA_C~_N~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:CA_C~_O2 @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* - @angle:CA_C~_OH @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CA_C~_O~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:CA_F~_DM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aF~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CA_I~_DM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CA_I~_XI @atom:*_b*_aCA*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aXI*_d*_i* - @angle:CA_N2_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CA_N2_CT @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CA_N2_H2 @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH2*_d*_i* - @angle:CA_N2_H3 @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH3*_d*_i* - @angle:CA_N2_H~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CA_N3_CT @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CA_N3_H3 @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aH3*_d*_i* - 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@angle:CA_NC_H~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CA_NC_NC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CA_NO_ON @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNO*_d*_i* @atom:*_b*_aON*_d*_i* - @angle:CA_NT_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CA_NT_CT @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CA_NT_CY @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCY*_d*_i* - @angle:CA_NT_C~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:CA_NT_DM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CA_NT_H~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CA_NT_SY @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aSY*_d*_i* - @angle:CA_NY_CT @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNY*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CA_NY_H~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNY*_d*_i* @atom:*_b*_aH~*_d*_i* - 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@angle:CH_CH_OH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CH_CH_OS @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:CH_CT_NT @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:CH_C~_N~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:CH_C~_O2 @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* - @angle:CH_C~_OH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CH_C~_OS @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:CH_C~_O~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:CH_NT_C2 @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:CH_NT_C3 @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:CH_NT_CH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:CH_NT_H~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CH_N~_H~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CH_N§_CJ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCJ*_d*_i* - @angle:CH_N§_CK @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCK*_d*_i* - @angle:CH_OH_HO @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:CH_OS_CH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:CH_OS_CO @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* - @angle:CH_OS_HO @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:CH_OS_P~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aP~*_d*_i* - @angle:CJ_CA_N2 @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* - @angle:CJ_CA_NC @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CJ_CJ_N§ @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:CJ_CM_CT @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CJ_C~_NA @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CJ_C~_O~ @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:CJ_N§_CT @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CJ_N§_H~ @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CK_NA_CT @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CK_NA_H~ @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CK_N§_CO @atom:*_b*_aCK*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* - @angle:CK_N§_CT @atom:*_b*_aCK*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CK_N§_H~ @atom:*_b*_aCK*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CM_Br_XB @atom:*_b*_aCM*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aXB*_d*_i* - @angle:CM_C=_C= @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:CM_C=_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CM_C=_C~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:CM_C=_HA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:CM_C=_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CM_C=_N= @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aN=*_d*_i* - @angle:CM_C=_NC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CM_C=_N~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:CM_CA_N2 @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* - @angle:CM_CA_NA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CM_CA_NC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CM_CJ_N§ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:CM_CM_Br @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:CM_CM_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CM_CM_CY @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* - @angle:CM_CM_CZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:CM_CM_Cl @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCl*_d*_i* - @angle:CM_CM_F~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:CM_CM_H4 @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aH4*_d*_i* - @angle:CM_CM_HA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:CM_CM_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CM_CM_NA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CM_CM_N§ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:CM_CM_OH @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CM_CM_OS @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:CM_CT_CA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CM_CT_CM @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:CM_CT_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CM_CT_F~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:CM_CT_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CM_CY_CY @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* - @angle:CM_CY_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CM_CZ_CZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:CM_CZ_NZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:CM_Cl_XC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aXC*_d*_i* - @angle:CM_C~_NA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CM_C~_N~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:CM_C~_O~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:CM_C°_CM @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:CM_C°_O~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC°*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:CM_I~_XI @atom:*_b*_aCM*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aXI*_d*_i* - @angle:CM_NA_H~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CM_NC_CB @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:CM_NZ_NZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:CM_N~_H~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CM_N§_CO @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* - @angle:CM_N§_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CM_N§_H~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CM_OH_HO @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:CM_OS_CA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CN_CA_HA @atom:*_b*_aCN*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:CN_NA_CW @atom:*_b*_aCN*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CN_NA_H~ @atom:*_b*_aCN*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CO_CT_CT @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CO_CT_HC @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CO_CT_OH @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CO_OH_HO @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:CO_OS_CT @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CP_C!_C= @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:CP_C!_CA @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CP_C!_NA @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CP_C!_NC @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CP_CM_HC @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CP_CS_C! @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:CP_CS_HA @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:CP_CT_HC @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CP_NA_H~ @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CP_NT_CT @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CP_NT_H~ @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CP_OH_HO @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:CP_OS_CT @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CP_SA_CP @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* - @angle:CP_SA_NB @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:CP_SH_HS @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aHS*_d*_i* - @angle:CP_S~_CT @atom:*_b*_aCP*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CQ_N2_H~ @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CQ_NC_C! @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:CQ_NC_CQ @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* - @angle:CQ_NC_DM @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CQ_NC_NC @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CQ_N~_H~ @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CR_C!_NA @atom:*_b*_aCR*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CR_C!_NC @atom:*_b*_aCR*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CR_CS_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CR_NA_CT @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CR_NA_H~ @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CR_NA_NB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:CR_NB_CB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:CR_NB_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:CR_NB_CV__1 @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:CR_NB_CV__2 @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:CR_NB_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CR_NB_DM @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CR_NB_NB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:CR_NB_OA @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aOA*_d*_i* - @angle:CR_NB_SA @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aSA*_d*_i* - @angle:CR_NC_CQ @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* - @angle:CR_OA_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:CR_OS_CB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:CR_OS_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:CR_OS_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CR_OS_DM @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CR_SA_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:CR_SA_NB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:CR_SY_CT @atom:*_b*_aCR*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CR_S~_CB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:CR_S~_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CR_S~_DM @atom:*_b*_aCR*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CS_C!_NA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CS_C!_NC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CS_CB_CA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CS_CB_CC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCC*_d*_i* - @angle:CS_CB_CD @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCD*_d*_i* - @angle:CS_CB_CN @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCN*_d*_i* - @angle:CS_CP_C! @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:CS_CP_C= @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:CS_CP_CM @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:CS_CP_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CS_CP_CY @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCY*_d*_i* - @angle:CS_CP_HA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:CS_CP_NT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:CS_CP_OS @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:CS_CP_SH @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSH*_d*_i* - @angle:CS_CP_S~ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:CS_CR_NA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CS_CR_NC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CS_CS_C! @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:CS_CS_CP @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* - @angle:CS_CS_HA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:CS_CT_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CS_CT_HC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CS_CU_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCU*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CS_CW_C! @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:CS_CW_CA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CS_CW_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CS_CW_HA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:CS_CW_NS @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNS*_d*_i* - @angle:CS_CW_NT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:CS_C~_O~ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:CS_NZ_NZ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:CS_N~_H~ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CT_Br_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CT_Br_XB @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aXB*_d*_i* - @angle:CT_C+_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_C+_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CT_C2_NT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:CT_C7_C2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:CT_C7_C3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:CT_C7_CH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:CT_C7_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_C8_C2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:CT_C8_C3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:CT_C8_CH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:CT_C8_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_CA_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CT_CC_CV @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:CT_CC_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CT_CC_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CT_CC_NB @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:CT_CH_NT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:CT_CM_C= @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:CT_CM_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_CM_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CT_CO_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CT_CO_N§ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:CT_CO_OH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CT_CS_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CT_CT_Br @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:CT_CT_C+ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* - @angle:CT_CT_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_CT_CZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:CT_CT_Cl @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* - @angle:CT_CT_F~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:CT_CT_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CT_CT_I~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* - @angle:CT_CT_N2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* - @angle:CT_CT_N3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* - @angle:CT_CT_NC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CT_CT_NE @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* - @angle:CT_CT_NM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNM*_d*_i* - @angle:CT_CT_NO @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNO*_d*_i* - @angle:CT_CT_NT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* - 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@angle:CT_CV_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CT_CW_CV @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:CT_CW_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CT_CW_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CT_CW_OA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOA*_d*_i* - @angle:CT_CX_CX @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aCX*_d*_i* - @angle:CT_CX_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CT_CY_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_CY_O^__1 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* - @angle:CT_CY_O^__2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* - @angle:CT_CZ_CZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:CT_CZ_NZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:CT_Cl_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CT_Cl_XC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aXC*_d*_i* - @angle:CT_C~_Br @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:CT_C~_CA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CT_C~_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_C~_Cl @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCl*_d*_i* - @angle:CT_C~_C~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:CT_C~_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CT_C~_NE @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNE*_d*_i* - @angle:CT_C~_NM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNM*_d*_i* - @angle:CT_C~_N~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:CT_C~_O2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* - @angle:CT_C~_OH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CT_C~_O~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:CT_C~_S= @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aS=*_d*_i* - @angle:CT_F~_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CT_HC_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CT_HC_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CT_I~_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CT_I~_XI @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aXI*_d*_i* - @angle:CT_N2_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_N2_H3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH3*_d*_i* - @angle:CT_N2_H~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CT_N3_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_N3_H3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aH3*_d*_i* - @angle:CT_NC_NC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CT_NC_NZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:CT_NC_ON @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aON*_d*_i* - @angle:CT_NE_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_NE_C~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:CT_NM_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_NO_ON @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNO*_d*_i* @atom:*_b*_aON*_d*_i* - @angle:CT_NT_C2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:CT_NT_C3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:CT_NT_CH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:CT_NT_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_NT_H~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CT_NT_SY @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aSY*_d*_i* - @angle:CT_NY_H~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNY*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CT_NZ_CZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:CT_N~_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_N~_H~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CT_OH_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CT_OH_HO @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:CT_OH_P~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aP~*_d*_i* - @angle:CT_OS_CA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CT_OS_CM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:CT_OS_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_OS_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CT_OS_P~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aP~*_d*_i* - @angle:CT_OS_Si @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSi*_d*_i* - @angle:CT_P+_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP+*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_P~_O2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aO2*_d*_i* - @angle:CT_P~_OS @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:CT_P~_O~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:CT_SH_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CT_SH_HS @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aHS*_d*_i* - @angle:CT_SH_LP @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aLP*_d*_i* - @angle:CT_SY_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_SY_F~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aF~*_d*_i* - 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@angle:CX_CX_NA @atom:*_b*_aCX*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CX_NA_CR @atom:*_b*_aCX*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:CX_NA_H~ @atom:*_b*_aCX*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CY_CM_HC @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CY_CT_HC @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CY_CW_OA @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOA*_d*_i* - @angle:CY_CY_CA @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CY_CY_CP @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCP*_d*_i* - @angle:CY_CY_CT @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CY_CY_CY @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* - @angle:CY_CY_CZ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:CY_CY_C^ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aC^*_d*_i* - @angle:CY_CY_HC @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CY_CY_NT @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:CY_CY_N^ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN^*_d*_i* - @angle:CY_CY_N~ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:CY_CY_O^ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* - @angle:CY_CY_S~ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:CY_CZ_CZ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:CY_C^_O~ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aC^*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:CY_N^_CT @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CY_N^_C^ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN^*_d*_i* @atom:*_b*_aC^*_d*_i* - @angle:CY_N~_C~ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:CY_N~_H~ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CY_O^_CY @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* @atom:*_b*_aCY*_d*_i* - @angle:CY_S~_CT @atom:*_b*_aCY*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CZ_C=_HC @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CZ_CM_HC @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CZ_CY_HC @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CZ_C~_O~ @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:CZ_S~_CT @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C^_N^_CT @atom:*_b*_aC^*_d*_i* @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:Cl_CM_HC @atom:*_b*_aCl*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:Cl_CT_Cl @atom:*_b*_aCl*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* - @angle:Cl_Si_CT @atom:*_b*_aCl*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C|_C=_CM @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:C|_C=_CT @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C|_C=_HC @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C|_C|_C= @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:C|_C|_CT @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C|_C|_CZ @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:C|_C|_C| @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* - @angle:C|_C|_HC @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C~_C2_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C~_C2_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C~_C2_NT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:C~_C2_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:C~_CA_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C~_CA_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_CA_HA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:C~_CA_NC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:C~_CB_CB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:C~_CB_CW @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:C~_CB_NB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:C~_CB_NC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:C~_CD_CD @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCD*_d*_i* - @angle:C~_CH_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C~_CH_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C~_CH_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C~_CH_NT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:C~_CH_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:C~_CJ_CJ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCJ*_d*_i* - @angle:C~_CM_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C~_CM_CJ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCJ*_d*_i* - @angle:C~_CM_CM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:C~_CM_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_CM_CY @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* - @angle:C~_CM_F~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:C~_CM_HA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:C~_CM_HC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C~_CS_CW @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:C~_CT_Br @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:C~_CT_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C~_CT_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_CT_Cl @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* - @angle:C~_CT_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:C~_CT_F~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:C~_CT_HC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C~_CT_N3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* - @angle:C~_CT_NC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:C~_CT_NE @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* - @angle:C~_CT_NT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:C~_CT_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:C~_CT_OS @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C~_CV_CB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:C~_CV_NB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:C~_CW_CS @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:C~_CW_NA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:C~_CZ_CZ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:C~_CZ_NZ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:C~_C~_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:C~_C~_O~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:C~_N=_C= @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:C~_NA_C! @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:C~_NA_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C~_NA_CM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:C~_NA_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:C~_NA_H~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:C~_NC_C= @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:C~_NC_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C~_NC_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_NE_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:C~_NM_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_NT_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_NZ_NZ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:C~_N~_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C~_N~_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C~_N~_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C~_N~_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C~_N~_CQ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCQ*_d*_i* - @angle:C~_N~_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_N~_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:C~_N~_DM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:C~_N~_H2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH2*_d*_i* - @angle:C~_N~_H~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:C~_N~_OH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:C~_N~_OS @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C~_N~_S~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:C~_N~_Zn @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aZn*_d*_i* - @angle:C~_N§_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C~_N§_CJ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCJ*_d*_i* - @angle:C~_N§_CM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:C~_N§_CO @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* - @angle:C~_N§_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_N§_H~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:C~_OH_HO @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:C~_OS_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C~_OS_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C~_OS_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C~_OS_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C~_OS_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_O~_DM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:C°_CM_CA @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C°_CM_CT @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C°_CM_F~ @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:C°_CM_HC @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:D3_D3_D3 @atom:*_b*_aD3*_d*_i* @atom:*_b*_aD3*_d*_i* @atom:*_b*_aD3*_d*_i* - @angle:D3_D3_DM @atom:*_b*_aD3*_d*_i* @atom:*_b*_aD3*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:D3_DM_D3 @atom:*_b*_aD3*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aD3*_d*_i* - @angle:DM_Br_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_C=_C= @atom:*_b*_aDM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:DM_C=_CM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:DM_C=_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:DM_CM_C= @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:DM_CM_CM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:DM_CM_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:DM_CZ_CA @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:DM_CZ_CZ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:DM_CZ_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:DM_Cl_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_D3_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aD3*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_DM_Br @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:DM_DM_Cl @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCl*_d*_i* - @angle:DM_DM_D3 @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aD3*_d*_i* - @angle:DM_DM_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_DM_F~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:DM_DM_I~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aI~*_d*_i* - @angle:DM_F~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aF~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_HA_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHA*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_HC_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_HC_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:DM_HO_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHO*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_HS_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHS*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_H~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aH~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_H~_NT @atom:*_b*_aDM*_d*_i* @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:DM_I~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_N3_CA @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:DM_N3_CR @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:DM_N3_CT @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:DM_NT_H~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:DM_N~_H~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:DM_OH_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_ON_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aON*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_OS_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_O~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aO~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_SH_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_S~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:F~_CF_F~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCF*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:F~_CM_F~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:F~_CM_HC @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:F~_CT_F~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:F~_C~_CT @atom:*_b*_aF~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:F~_C~_O~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:F~_Si_CT @atom:*_b*_aF~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:H2_N2_H2 @atom:*_b*_aH2*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH2*_d*_i* - @angle:H3_N2_H3 @atom:*_b*_aH3*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH3*_d*_i* - @angle:H3_N3_H3 @atom:*_b*_aH3*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aH3*_d*_i* - @angle:H3_N~_H3 @atom:*_b*_aH3*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH3*_d*_i* - @angle:H4_CW_NA @atom:*_b*_aH4*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:H5_CQ_NC @atom:*_b*_aH5*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:HA_CA_CW @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:HA_CA_DM @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:HA_CA_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HA_CA_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:HA_CK_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HA_CK_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:HA_CK_N§ @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:HA_CM_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HA_CQ_NC @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:HA_CR_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HA_CR_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:HA_CR_OA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOA*_d*_i* - @angle:HA_CS_CU @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCU*_d*_i* - @angle:HA_CU_CS @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCU*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:HA_CV_CW @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:HA_CV_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:HA_CW_C= @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:HA_CW_CA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:HA_CW_CV @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:HA_CW_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HA_CX_CX @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aCX*_d*_i* - @angle:HA_CX_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HC_C=_C! @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:HC_C=_CW @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:HC_CM_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:HC_CM_NA @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HC_CM_N§ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:HC_CO_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:HC_CO_N§ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:HC_CS_CB @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:HC_CS_CW @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:HC_CT_Br @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:HC_CT_C+ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* - @angle:HC_CT_C2 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:HC_CT_CQ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCQ*_d*_i* - @angle:HC_CT_CU @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCU*_d*_i* - @angle:HC_CT_CZ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:HC_CT_Cl @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* - @angle:HC_CT_F~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:HC_CT_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:HC_CT_I~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* - @angle:HC_CT_N2 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* - @angle:HC_CT_N3 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* - @angle:HC_CT_NA @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HC_CT_NC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:HC_CT_NE @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* - @angle:HC_CT_NM @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNM*_d*_i* - @angle:HC_CT_NO @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNO*_d*_i* - @angle:HC_CT_NT @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:HC_CT_NY @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNY*_d*_i* - @angle:HC_CT_NZ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:HC_CT_N~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:HC_CT_N§ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:HC_CT_OH @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:HC_CT_OS @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:HC_CT_P+ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP+*_d*_i* - @angle:HC_CT_P~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP~*_d*_i* - @angle:HC_CT_SH @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSH*_d*_i* - @angle:HC_CT_S~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:HC_CY_CA @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:HC_CY_CP @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCP*_d*_i* - @angle:HC_CY_CT @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:HC_CY_C^ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aC^*_d*_i* - @angle:HC_CY_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:HC_CY_NT @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:HC_CY_N^ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN^*_d*_i* - @angle:HC_CY_N~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:HC_CY_O^__1 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* - @angle:HC_CY_O^__2 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* - @angle:HC_CY_S~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:HC_CZ_CZ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:HC_C~_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:HC_C~_N~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:HC_C~_OH @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:HC_C~_OS @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:HO_OH_DM @atom:*_b*_aHO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:HO_OH_P~ @atom:*_b*_aHO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aP~*_d*_i* - @angle:HO_OH_Zn @atom:*_b*_aHO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aZn*_d*_i* - @angle:HS_SH_HS @atom:*_b*_aHS*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aHS*_d*_i* - @angle:HS_SH_LP @atom:*_b*_aHS*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aLP*_d*_i* - @angle:H~_N2_CR @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:H~_N2_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:H~_N3_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:H~_NE_CT @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:H~_NE_C~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:H~_NT_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:H~_NY_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNY*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:H~_N~_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:H~_N~_OH @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:H~_N~_SY @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aSY*_d*_i* - @angle:H~_Si_CA @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:H~_Si_CT @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:H~_Si_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:H~_Si_OH @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:H~_Si_OS @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:H~_Si_Si @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aSi*_d*_i* - @angle:I~_Si_CT @atom:*_b*_aI~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:LP_N=_C! @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:LP_N=_C= @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:LP_N=_CA @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:LP_N=_CM @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:LP_N=_N= @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aN=*_d*_i* - @angle:LP_NB_CP @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCP*_d*_i* - @angle:LP_NB_CR @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:LP_NB_CU @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCU*_d*_i* - @angle:LP_NB_CV @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:LP_NB_NH @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNH*_d*_i* - @angle:LP_NB_NS @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNS*_d*_i* - @angle:LP_NB_NX @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNX*_d*_i* - @angle:LP_NB_OA @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aOA*_d*_i* - @angle:LP_NB_SA @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aSA*_d*_i* - @angle:LP_NC_C! @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:LP_NC_C= @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:LP_NC_CA @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:LP_NC_CB @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:LP_NC_CM @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:LP_NC_CQ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* - @angle:LP_NC_CT @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:LP_NC_CZ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:LP_NC_C° @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC°*_d*_i* - @angle:LP_NC_H~ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:LP_NC_NC @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:LP_NC_OH @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:LP_NC_OS @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:LP_NC_S~ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:LP_NZ_CZ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:LP_OA_CB @atom:*_b*_aLP*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:LP_OA_CR @atom:*_b*_aLP*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:LP_OA_CW @atom:*_b*_aLP*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:LP_OA_NB @atom:*_b*_aLP*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:LP_SA_CB @atom:*_b*_aLP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:LP_SA_CP @atom:*_b*_aLP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* - @angle:LP_SA_CR @atom:*_b*_aLP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:LP_SA_NB @atom:*_b*_aLP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aNB*_d*_i* - 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@angle:NB_NB_NA @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:NB_NB_NB @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:NB_NB_OA @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aOA*_d*_i* - @angle:NB_NB_SA @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aSA*_d*_i* - @angle:NB_NX_CW @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNX*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:NB_OA_CR @atom:*_b*_aNB*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:NB_OA_NB @atom:*_b*_aNB*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:NB_OS_CR @atom:*_b*_aNB*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:NB_OS_DM @atom:*_b*_aNB*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:NB_SA_NB @atom:*_b*_aNB*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:NB_S~_DM @atom:*_b*_aNB*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:NC_C!_NC @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:NC_CA_CT @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:NC_CA_CY @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCY*_d*_i* - @angle:NC_CA_Cl @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCl*_d*_i* - @angle:NC_CA_HA @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:NC_CA_NT @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:NC_CA_NY @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNY*_d*_i* - @angle:NC_CA_N~ @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:NC_CA_OH @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:NC_CA_OS @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:NC_CA_SH @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aSH*_d*_i* - @angle:NC_CA_S~ @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:NC_CI_NC @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCI*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:NC_CM_N~ @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:NC_CQ_CT @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:NC_CQ_NC @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:NC_C~_HC__1 @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:NC_C~_HC__2 @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:NC_C~_NA @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:NC_C~_O~ @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:NC_NZ_NZ @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:NE_C~_NE @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNE*_d*_i* - @angle:NM_C~_O~ @atom:*_b*_aNM*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:NO_ON_DM @atom:*_b*_aNO*_d*_i* @atom:*_b*_aON*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:NS_CT_HC @atom:*_b*_aNS*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:NS_CW_HA @atom:*_b*_aNS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:NT_CT_S~ @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:NT_C~_CT @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:NT_C~_CW @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:NT_C~_O~ @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:NT_NT_H~ @atom:*_b*_aNT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:NT_SY_CT @atom:*_b*_aNT*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:NX_C!_CA @atom:*_b*_aNX*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:NX_C!_NA @atom:*_b*_aNX*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:NX_C!_NC @atom:*_b*_aNX*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:NX_CW_CS @atom:*_b*_aNX*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:NX_CW_HA @atom:*_b*_aNX*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:NY_CA_NY @atom:*_b*_aNY*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNY*_d*_i* - @angle:NZ_CZ_DM @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:N^_CT_CT @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:N^_CT_C~ @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:N^_CT_HC @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:N^_CY_S~ @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:N^_C^_CY @atom:*_b*_aN^*_d*_i* @atom:*_b*_aC^*_d*_i* @atom:*_b*_aCY*_d*_i* - @angle:N^_C^_O~ @atom:*_b*_aN^*_d*_i* @atom:*_b*_aC^*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:N~_C=_NA @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:N~_C=_NC @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:N~_CA_HA @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:N~_CQ_NC @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:N~_CT_C2 @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:N~_CT_OS @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:N~_CY_C^ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aC^*_d*_i* - @angle:N~_C~_N~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:N~_C~_O~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:N~_C~_S= @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aS=*_d*_i* - @angle:N~_OH_HO @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:N~_OS_CB @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:N~_SY_CA @atom:*_b*_aN~*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:N~_SY_CT @atom:*_b*_aN~*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:N~_Zn_N~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aZn*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:N~_Zn_O~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aZn*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:N§_CB_NC @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:N§_CE_NB @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCE*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:N§_CH_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:N§_CK_H5 @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aH5*_d*_i* - @angle:N§_CK_NB @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:N§_CM_CT @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:N§_CM_H4 @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aH4*_d*_i* - @angle:N§_CM_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:N§_CO_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:N§_CT_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:N§_C~_NA @atom:*_b*_aN§*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:N§_C~_NC @atom:*_b*_aN§*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:N§_C~_O~ @atom:*_b*_aN§*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:O2_C~_O2 @atom:*_b*_aO2*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* - @angle:O2_P~_O2 @atom:*_b*_aO2*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aO2*_d*_i* - @angle:O2_P~_OH @atom:*_b*_aO2*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:O2_P~_OS @atom:*_b*_aO2*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:OA_CW_C= @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:OA_CW_CM @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:OA_CW_CS @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:OA_CW_HA @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:OA_CW_NT @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:OA_CW_OH @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:OA_CW_OS @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:OA_CW_SH @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aSH*_d*_i* - @angle:OA_CW_S~ @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:OH_CO_HC @atom:*_b*_aOH*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:OH_CP_CS @atom:*_b*_aOH*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:OH_CW_CS @atom:*_b*_aOH*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:OH_HO_DM @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:OH_P~_OH @atom:*_b*_aOH*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:OH_P~_OS @atom:*_b*_aOH*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:OH_SY_CA @atom:*_b*_aOH*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:OH_SY_CT @atom:*_b*_aOH*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:ON_NO_ON @atom:*_b*_aON*_d*_i* @atom:*_b*_aNO*_d*_i* @atom:*_b*_aON*_d*_i* - @angle:ON_N~_ON @atom:*_b*_aON*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aON*_d*_i* - @angle:OS_B~_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aB~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:OS_CB_CB @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:OS_CM_HC @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:OS_CO_CT @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:OS_CO_HC @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:OS_CO_OH @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:OS_CO_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:OS_CW_C= @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:OS_CW_CS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:OS_C~_CA @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:OS_C~_CT @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:OS_C~_N~ @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:OS_P~_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:OS_SY_F~ @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:OS_SY_OY @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOY*_d*_i* - @angle:OS_Si_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:OU_U~_OU @atom:*_b*_aOU*_d*_i* @atom:*_b*_aU~*_d*_i* @atom:*_b*_aOU*_d*_i* - @angle:OY_SY_CA @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:OY_SY_CT @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:OY_SY_F~ @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:OY_SY_NT @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:OY_SY_N~ @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:OY_SY_OH @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:OY_SY_OY__1 @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOY*_d*_i* - @angle:OY_SY_OY__2 @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOY*_d*_i* - @angle:OY_SZ_CT @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSZ*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:OY_SZ_DM @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSZ*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:O~_C~_Br @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:O~_C~_Cl @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCl*_d*_i* - @angle:O~_C~_HC @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:O~_C~_NE @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNE*_d*_i* - @angle:O~_C~_O2 @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* - @angle:O~_C~_OH @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:O~_C~_OS @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:O~_C~_O~ @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:O~_C°_O~ @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC°*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:O~_P~_OH @atom:*_b*_aO~*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:O~_P~_OS @atom:*_b*_aO~*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:P~_CA_CA @atom:*_b*_aP~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:P~_OS_P~ @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aP~*_d*_i* - @angle:S=_C~_HC @atom:*_b*_aS=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:SA_CP_C! @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:SA_CP_C= @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:SA_CP_CM @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:SA_CP_CS @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:SA_CP_CT @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:SA_CP_CV @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:SA_CP_CY @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCY*_d*_i* - @angle:SA_CP_HA @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:SA_CP_NT @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:SA_CP_OH @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:SA_CP_OS @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:SA_CP_SH @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSH*_d*_i* - @angle:SA_CP_S~ @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:SA_CR_HA @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:SA_CW_CT @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:SH_CW_CS @atom:*_b*_aSH*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:SH_HS_DM @atom:*_b*_aSH*_d*_i* @atom:*_b*_aHS*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:SY_CA_CA @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:SY_CT_F~ @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:SY_CT_HC @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:SY_NT_H~ @atom:*_b*_aSY*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:SY_N~_CT @atom:*_b*_aSY*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:SY_OH_HO @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:SZ_CT_HC @atom:*_b*_aSZ*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:Si_CT_HC @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:Si_OH_HO @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:Si_OS_Si @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSi*_d*_i* - @angle:S~_CA_CA @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:S~_CB_CB @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:S~_CM_CM @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:S~_CM_NA @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:S~_CM_N§ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:S~_CR_CT @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:S~_CR_NT @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:S~_CR_N~ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:S~_CW_CS @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:S~_CW_CV @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:S~_CW_HA @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:S~_CW_N~ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:S~_CZ_CZ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:YC_CY_CY @atom:*_b*_aYC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* - @angle:tipH_tipO_tipH @atom:*_b*_atipH*_d*_i* @atom:*_b*_atipO*_d*_i* @atom:*_b*_atipH*_d*_i* - @angle:spcH_spcO_spcH @atom:*_b*_aspcH*_d*_i* @atom:*_b*_aspcO*_d*_i* @atom:*_b*_aspcH*_d*_i* - @angle:opcH_opcO_opcH @atom:*_b*_aopcH*_d*_i* @atom:*_b*_aopcO*_d*_i* @atom:*_b*_aopcH*_d*_i* - } # (end of angles by type) - - - # ----------- Dihedral Interactions: ------------ - # https://docs.lammps.org/dihedral_opls.html - # Syntax: - # dihedral_coeff DihedralTypeName parameters... - - - write_once("In Settings") { - dihedral_coeff @dihedral:€€_€€_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide - dihedral_coeff @dihedral:€€_C£_CB_€€ 0.0 3.35 0.0 0.0 # - dihedral_coeff @dihedral:€€_C£_CW_€€ 0.0 13.05 0.0 0.0 # - dihedral_coeff @dihedral:€€_C€_Br_XB 0.000 0.000 0.000 0.0 # halogen bond - dihedral_coeff @dihedral:€€_C€_Cl_XC 0.000 0.000 0.000 0.0 # halogen bond - dihedral_coeff @dihedral:€€_C€_I~_XI 0.000 0.000 0.000 0.0 # halogen bond - dihedral_coeff @dihedral:€€_CA_CA_€€ 0.0 7.250 0.0 0.0 # in aromatic ring - dihedral_coeff @dihedral:€€_CA_CB_€€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:€€_CB_CB_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_CB_CN_€€ 0.0 6.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CB_CS_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_CK_NA_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CK_NB_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CK_NC_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CM_CM_€€ 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:€€_CM_CS_€€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:€€_CM_CU_€€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:€€_CM_CW_€€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:€€_CR_CS_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_CR_NA_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CR_NB_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CR_NC_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CS_CW_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_CS_C~_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_CW_CV_€€ 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:€€_CW_CW_€€ 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:€€_CW_NA_€€__1 0.0 2.80 0.0 0.0 # - dihedral_coeff @dihedral:€€_CW_NA_€€__2 0.0 3.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CW_NB_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CY_CY_€€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:€€_CY_C^_€€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:€€_CY_N^_€€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:€€_CY_S~_€€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:€€_CZ_CZ_€€ 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:€€_C|_C|_€€ 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:€€_C~_CB_€€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:€€_NA_CB_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_NA_CN_€€ 0.0 3.05 0.0 0.0 # - dihedral_coeff @dihedral:€€_NA_CR_€€ 0.0 4.65 0.0 0.0 # - dihedral_coeff @dihedral:€€_NA_CW_€€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:€€_NA_NB_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_NB_CB_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_NB_CR_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_NB_CU_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_NB_CV_€€ 0.0 4.80 0.0 0.0 # - dihedral_coeff @dihedral:€€_NB_NB_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_NC_CA_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_NC_CB_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_NC_CQ_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_NC_CR_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_N~_CB_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_N~_CQ_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_N~_CS_€€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:€€_N~_CU_€€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:€€_N~_CW_€€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:€€_Zn_N~_€€ 0.000 0.000 0.000 0.0 # JACS 113, 8262 (91) - dihedral_coeff @dihedral:€€_Zn_O~_€€ 0.000 0.000 0.000 0.0 # JACS 113, 8262 (91) - dihedral_coeff @dihedral:€€_CA_CZ_NZ 0.0 0.0 0.0 0.0 # nitriles - dihedral_coeff @dihedral:€€_CA_N2_H~ 0.0 2.133 0.0 0.0 # aniline-like - dihedral_coeff @dihedral:€€_CA_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles - dihedral_coeff @dihedral:€€_CA_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide - dihedral_coeff @dihedral:€€_CQ_N2_H~ 0.0 2.133 0.0 0.0 # aniline-like - dihedral_coeff @dihedral:€€_CT_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:€€_CT_CZ_NZ 0.0 0.0 0.0 0.0 # nitriles - dihedral_coeff @dihedral:€€_CT_C~_O~ 0.000 0.000 0.000 0.0 # peptides - dihedral_coeff @dihedral:€€_CT_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles - dihedral_coeff @dihedral:€€_CT_SY_N~ 0.0 0.0 0.0 0.0 # sulfonamide - dihedral_coeff @dihedral:€€_CT_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide - dihedral_coeff @dihedral:€€_C|_CZ_NZ 0.0 0.0 0.0 0.0 # nitriles - dihedral_coeff @dihedral:€€_N~_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide - dihedral_coeff @dihedral:€T_CT_C~_O2 0.000 0.820 0.000 0.0 # carboxylate ?=C,N - dihedral_coeff @dihedral:€T_CT_C~_O~ 0.000 0.820 0.000 0.0 # carboxylate ?=C,N - dihedral_coeff @dihedral:C£_CT_CT_C~ -1.697 -0.456 0.585 0.0 # - dihedral_coeff @dihedral:C€_CA_CB_C€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:C€_CA_CB_N€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:C€_CB_CB_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_CS_CW_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_CS_CW_H€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_CS_CW_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_CT_NA_C€ 0.000 0.000 0.000 0.0 # heterocycles - dihedral_coeff @dihedral:C€_CT_N§_C€ 0.000 0.000 0.000 0.0 # heterocycles - dihedral_coeff @dihedral:C€_CW_CV_C€ 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:C€_CW_CW_C€ 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:C€_NA_CB_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_NA_CB_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_NA_CW_C€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:C€_NA_CW_H€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:C€_NB_CB_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_NC_CA_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_NC_CB_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_NC_CB_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_NC_CQ_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_N^_CT_C€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:C€_N~_CQ_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:H€_CT_NA_C€ 0.000 0.000 0.000 0.0 # heterocycles - dihedral_coeff @dihedral:H€_CT_N§_C€ 0.000 0.000 0.000 0.0 # heterocycles - dihedral_coeff @dihedral:H€_CW_CW_C€ 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:N€_CA_CA_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:N€_CA_CB_C€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:N€_CA_CB_N€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:N€_CB_CB_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:N€_CB_CB_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:N€_CR_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:N€_CR_CW_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:N€_CR_NA_C€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:N€_CR_NB_C€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:N€_CW_CW_N€ 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:N€_C~_CB_C€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:N€_C~_CB_N€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:N€_NA_CW_C€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:N€_NA_CW_H€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:O€_CA_CA_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:O€_CA_CA_O€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:S€_CA_CA_S€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_CA_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol - dihedral_coeff @dihedral:C€_CW_CV_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:C€_CW_CW_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:C€_NA_CT_CT__1 1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:C€_NA_CT_CT__2 0.00 -0.576 0.0 0.0 # Ping added for .. - dihedral_coeff @dihedral:C€_NA_CT_OS__1 1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:C€_NA_CT_OS__2 0.00 -1.876 0.0 0.0 # Ping added for chi in nucleoside - dihedral_coeff @dihedral:C€_NC_CQ_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_N^_CT_HC 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:C€_N~_CQ_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_N§_CT_CT 1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:C€_N§_CT_OS 1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:H€_CW_CW_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:N€_CA_N2_H~ 0.000 3.80 0.0 0.0 # aniline-like - dihedral_coeff @dihedral:N€_CA_NT_H~ 0.000 3.80 0.0 0.0 # aniline-like - dihedral_coeff @dihedral:N€_CA_SH_HS 0.850 2.660 0.000 0.0 # 2-thiopyridine, JT-R 2014/04 AA/CM1A - dihedral_coeff @dihedral:N€_CR_SA_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:N€_CT_OS_CT -0.50 -1.50 1.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:N€_CW_CW_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:O€_CB_CS_NC 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:O€_CT_CA_CA 0.000 0.000 0.000 0.0 # benzyl alcohols & ethers - dihedral_coeff @dihedral:CT_CT_C£_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_C£_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CT_CT_C£_CB 0.000 0.000 0.000 0.0 # 3-ethylindole - dihedral_coeff @dihedral:CT_CT_C£_CW -0.714 0.000 0.000 0.0 # 3-ethylindole - dihedral_coeff @dihedral:HC_CT_C£_CB 0.000 0.000 0.000 0.0 # 3-methylindole - dihedral_coeff @dihedral:HC_CT_C£_CW 0.000 0.000 -0.480 0.0 # 3-methylindole - dihedral_coeff @dihedral:CA_CA_N~_€€ 0.0 2.100 0.0 0.0 # N-phenylamide - dihedral_coeff @dihedral:CT_CT_CK_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CT_CT_CQ_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CT_CT_CR_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CT_CT_CS_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CT_CT_CU_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CT_CT_CV_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CT_CT_CW_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CY_CY_N^_€€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:Cl_CT_CS_€€ 0.000 -0.400 0.000 0.0 # chloromethyl aromatic - dihedral_coeff @dihedral:Cl_CT_CW_€€ 0.000 -0.400 0.000 0.0 # chloromethyl aromatic - dihedral_coeff @dihedral:F~_CT_CS_€€ 0.000 0.450 0.000 0.0 # fluoromethyl aromatic - dihedral_coeff @dihedral:F~_CT_CW_€€ 0.000 0.450 0.000 0.0 # fluoromethyl aromatic - dihedral_coeff @dihedral:HA_CR_NA_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:HA_CR_NB_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:HA_CU_CW_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_CU_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HC_CT_CK_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CP_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CQ_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CR_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CS_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CU_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CV_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CW_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:H~_NA_CB_€€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:H~_NA_CR_€€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:H~_NA_CW_€€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:H~_N~_CQ_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:H~_N~_CT_€€ 0.000 0.000 0.000 0.0 # peptides - dihedral_coeff @dihedral:LP_NB_CR_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NB_CV_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NB_NA_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:N~_CY_CY_€€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:C~_CT_CT_C£ -0.506 0.975 0.000 0.0 # Chi-1' Trp OPLS-AA/M - dihedral_coeff @dihedral:HC_CT_CT_C£ 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:N~_CT_CT_C£ -0.588 1.020 0.665 0.0 # Chi-1 Trp OPLS-AA/M - dihedral_coeff @dihedral:C!_C!_CB_O€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C2_C2_C2_O€ -2.500 1.250 3.100 0.0 # UA etherol with scl14 = 2,2 - dihedral_coeff @dihedral:C2_CH_C2_O€ -2.500 1.250 3.100 0.0 # UA etherol with scl14 = 2,2 - dihedral_coeff @dihedral:C3_C2_C2_O€ -2.500 1.250 3.100 0.0 # UA etherol with scl14 = 2,2 - dihedral_coeff @dihedral:C=_CM_CT_O€ 0.500 0.0 0.0 0.0 # allyl alcohols, ethers - dihedral_coeff @dihedral:CA_C!_CM_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CU_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CU_N€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CV_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CW_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_CA_CA_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_O€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_S€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CO_O€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CA_CA_CT_N€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CA_CA_CT_O€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CM_C=_CT_O€ 0.500 0.0 0.0 0.0 # allyl alcohols, ethers - dihedral_coeff @dihedral:CM_CM_CT_O€ 0.500 0.0 0.0 0.0 # allyl alcohols, ethers - dihedral_coeff @dihedral:CS_CS_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CT_C=_C~_O€ 0.900 0.230 -0.505 0.0 # 2-Me-1,3-butadiene-like - dihedral_coeff @dihedral:CT_CA_CA_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CT_CA_CA_O€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CT_CA_CA_S€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CT_CM_CT_O€ 1.3 -0.50 0.0 0.0 # alcohols, ethers AA - dihedral_coeff @dihedral:CT_CM_C~_O€ 0.900 0.230 -0.505 0.0 # 2-Me-1,3-butadiene-like - dihedral_coeff @dihedral:CT_CT_CC_N€ 2.366 -0.262 0.505 0.0 # " - dihedral_coeff @dihedral:CT_CT_CO_O€ 1.3 -0.50 0.0 0.0 # alcohols, ethers OPLS/2020 - dihedral_coeff @dihedral:CT_CT_CT_O€__1 1.3 -0.50 0.0 0.0 # alcohols, ethers OPLS/2020 - dihedral_coeff @dihedral:CT_CT_CT_O€__2 -1.336 0.0 0.0 0.0 # hexopyranoses - dihedral_coeff @dihedral:CT_C~_NC_O€ 0.0 14.0 0.0 0.0 # oxime - dihedral_coeff @dihedral:CT_OS_CT_O€ -0.521 -2.018 1.996 0.0 # acetals AA (Sugars:see 150-155) - dihedral_coeff @dihedral:CW_CV_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CW_CV_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CZ_CM_CM_C€ 0.0 14.0 0.0 0.0 # enyne - dihedral_coeff @dihedral:C~_CT_CT_S€ -3.323 0.529 0.000 0.0 # Chi-1 for Cys OPLS-AA/M - dihedral_coeff @dihedral:HA_C=_C=_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_O€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_S€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CM_C!_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CS_CW_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CS_CW_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_CV_C€ 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:HC_CM_CT_O€ 0.0 0.0 0.300 0.0 # alcohols, ethers AA - dihedral_coeff @dihedral:HC_CT_CC_N€ 0.000 0.000 0.419 0.0 # HID, HIE, HIP, 5-ethylimidazole - dihedral_coeff @dihedral:HC_CT_OS_C€ 0.0 0.0 0.76 0.0 # ethers AA - dihedral_coeff @dihedral:HC_CY_N^_C€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:HC_C~_NC_O€ 0.0 14.0 0.0 0.0 # oxime - dihedral_coeff @dihedral:NA_CS_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NA_CS_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NB_CV_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NB_CV_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NC_C!_CU_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NC_C!_CU_N€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NC_CA_CB_O€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NC_CS_CS_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:N~_CT_CT_S€ 2.055 0.529 0.544 0.0 # Chi-1 for Cys OPLS-AA/M - dihedral_coeff @dihedral:O2_P~_OS_C€ 0.0 0.0 0.562 0.0 # MeOPO3 (2-) mll - dihedral_coeff @dihedral:OS_CS_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:OS_CS_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:O~_C~_CB_C€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:O~_C~_CB_N€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:O~_C~_CR_N€ 0.000 0.000 0.000 0.0 # heterocycles - dihedral_coeff @dihedral:O~_C~_CR_O€ 0.000 0.000 0.000 0.0 # heterocycles - dihedral_coeff @dihedral:C!_C!_CA_NC 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C!_C!_CM_C~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C!_C!_NC_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C!_C!_N~_C~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C!_CA_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C!_CA_CA_NC 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C2_C2_C2_Br -2.000 0.500 3.250 0.0 # UA bromoalkane " " " - dihedral_coeff @dihedral:C2_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:C2_C2_C2_F~ -2.000 0.700 3.000 0.0 # UA fluoroalkane " " " - dihedral_coeff @dihedral:C2_C2_OH_HO 0.300 0.000 1.300 0.0 # Alcohols with scl14 = 2,2 - dihedral_coeff @dihedral:C2_CH_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:C2_CH_OH_HO 0.300 0.000 0.500 0.0 # Alcohols with scl14 = 2,2 - dihedral_coeff @dihedral:C2_CT_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:C2_CT_OH_HO 0.0 0.0 0.200 0.0 # Alcohols with scl14 = 2,2 - dihedral_coeff @dihedral:C3_C2_C2_Br -2.000 0.500 3.250 0.0 # UA bromoalkane " " " - dihedral_coeff @dihedral:C3_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:C3_C2_C2_C3 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:C3_C2_C2_F~ -2.000 0.700 3.000 0.0 # UA fluoroalkane " " " - dihedral_coeff @dihedral:C3_C2_OH_HO 0.300 0.000 1.300 0.0 # Alcohols with scl14 = 2,2 - dihedral_coeff @dihedral:C3_C2_OS_C2 -7.4 3.0 1.8 0.0 # UA ether with scl14 = 2,2 - dihedral_coeff @dihedral:C3_C2_OS_C3 -8.4 3.0 1.8 0.0 # UA ether with scl14 = 2,2 - dihedral_coeff @dihedral:C3_CH_OH_HO 0.300 0.000 0.500 0.0 # Alcohols with scl14 = 2,2 - dihedral_coeff @dihedral:C3_CT_OH_HO 0.0 0.0 0.200 0.0 # Alcohols with scl14 = 2,2 - dihedral_coeff @dihedral:C=_C!_C!_NC 0.0 2.01 0.0 0.0 # biaryl_22 - dihedral_coeff @dihedral:C=_C!_CP_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C=_C!_CP_S~ 0.0 1.33 0.0 0.0 # biaryl_26 - dihedral_coeff @dihedral:C=_C!_CR_NA 0.0 2.0 0.0 0.0 # biaryl_29 - dihedral_coeff @dihedral:C=_C!_CR_NB 0.0 1.59 0.0 0.0 # biaryl_29 - dihedral_coeff @dihedral:C=_C!_CS_CP 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C=_C!_CS_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C=_C!_CS_CW 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C=_C!_CW_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C=_C!_CW_NA 0.0 2.0 0.0 0.0 # biaryl_27 - dihedral_coeff @dihedral:C=_C!_CW_NS 0.0 3.01 0.0 0.22 # biaryl_28 keep V4 - dihedral_coeff @dihedral:C=_C!_CW_OS 0.0 1.73 0.0 0.0 # biaryl_25 - dihedral_coeff @dihedral:C=_C!_NX_CW 0.0 1.47 0.0 -0.07 # biaryl_30 - dihedral_coeff @dihedral:C=_C=_CT_CT 0.346 0.405 -0.904 0.0 # alkenes - guess - dihedral_coeff @dihedral:C=_CA_CA_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C=_CA_CA_CT 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C=_CA_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C=_CM_CT_CT 0.346 0.405 -0.904 0.0 # alkenes - dihedral_coeff @dihedral:C=_CM_OS_CT -3.5 3.0 0.0 0.0 # vinyl ether - dihedral_coeff @dihedral:C=_CT_OH_HO -0.9 0.0 0.0 0.0 # allyl alcohols - dihedral_coeff @dihedral:C=_C|_C|_C= 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:C=_N=_C~_CT 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C=_N=_C~_HC 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_C!_C!_CA 0.0 1.65 0.0 -0.05 # biaryl_1 CCSD-compromise (sue, m - dihedral_coeff @dihedral:CA_C!_C!_NA 0.0 1.6 0.0 -0.18 # biaryl_21 keep V4 - dihedral_coeff @dihedral:CA_C!_C!_NC 0.0 2.01 0.0 0.0 # biaryl_3 - dihedral_coeff @dihedral:CA_C!_CA_NC 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_C!_CP_CS 0.0 1.49 0.0 0.0 # biaryl_5 - dihedral_coeff @dihedral:CA_C!_CP_S~ 0.0 1.33 0.0 0.0 # biaryl_7 - dihedral_coeff @dihedral:CA_C!_CR_NA 0.0 2.0 0.0 0.0 # biaryl_9 - dihedral_coeff @dihedral:CA_C!_CR_NB 0.0 1.59 0.0 0.0 # biaryl_10 - dihedral_coeff @dihedral:CA_C!_CR_OA 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CR_SA 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CS_CP 0.0 1.49 0.0 0.0 # biaryl_5 - dihedral_coeff @dihedral:CA_C!_CS_CS 0.0 1.49 0.0 0.0 # biaryl_3,4 - dihedral_coeff @dihedral:CA_C!_CS_CW 0.0 1.49 0.0 0.0 # biaryl_4 - dihedral_coeff @dihedral:CA_C!_CU_NB 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CV_NB__1 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CV_NB__2 0.0 1.59 0.0 0.0 # 4-phenyltriazole - dihedral_coeff @dihedral:CA_C!_CW_CS 0.0 1.49 0.0 0.0 # biaryl_5 - dihedral_coeff @dihedral:CA_C!_CW_NA__1 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CW_NA__2 0.0 2.0 0.0 0.0 # biaryl_7 - dihedral_coeff @dihedral:CA_C!_CW_NS 0.0 3.01 0.0 0.22 # biaryl_8 keep V4 - dihedral_coeff @dihedral:CA_C!_CW_OS 0.0 1.73 0.0 0.0 # biaryl_6 - dihedral_coeff @dihedral:CA_C!_CW_SA 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_C~_CA 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_NA_CW 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_NA_NB 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_NC_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_C!_NX_CW 0.0 1.47 0.0 -0.07 # biaryl_10 - dihedral_coeff @dihedral:CA_C!_NX_NB 0.0 1.76 0.0 0.0 # biaryl_11 - dihedral_coeff @dihedral:CA_C!_N~_CM 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_N~_C~__1 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_N~_C~__2 0.0 1.76 0.0 0.23 # biaryl_62 - dihedral_coeff @dihedral:CA_C=_CM_CT 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CA_C=_CM_HC 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CA_CA_Br_XB 0.000 0.000 0.000 0.0 # halogen bond - dihedral_coeff @dihedral:CA_CA_C!_C! 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_C!_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_C!_NC 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_C=_HC 0.0 0.0 0.0 0.0 # styrene - generic - JT-R remove V3 - - dihedral_coeff @dihedral:CA_CA_CA_Br 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_C! 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_CM 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_CY 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_Cl 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_F~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_I~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CB_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CB_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CM_HC 0.0 0.0 0.0 0.0 # styrene - generic - JT-R remove V3 - - dihedral_coeff @dihedral:CA_CA_CT_Br 0.0 0.0 0.400 0.0 # alkyl bromide - dihedral_coeff @dihedral:CA_CA_CT_N~ 0.0 1.1 2.59 0.47 # VHL_compounds - dihedral_coeff @dihedral:CA_CA_CT_P~ 0.0 0.0 0.00 0.0 # phosphonates - dihedral_coeff @dihedral:CA_CA_Cl_XC 0.000 0.000 0.000 0.0 # halogen bond - dihedral_coeff @dihedral:CA_CA_C|_HC 0.0 0.0 -0.372 0.0 # triene - generic - dihedral_coeff @dihedral:CA_CA_C~_CT 0.0 0.2 0.0 0.0 # aryl ketone - dihedral_coeff @dihedral:CA_CA_C~_HC 0.0 0.2 0.0 0.0 # aryl aldehyde - dihedral_coeff @dihedral:CA_CA_C~_N~ 0.000 1.100 0.0 0.0 # aryl amides - dihedral_coeff @dihedral:CA_CA_C~_OH 0.0 2.100 0.0 0.0 # aryl acid, ester - dihedral_coeff @dihedral:CA_CA_C~_OS 0.0 2.100 0.0 0.0 # aryl acid, ester - dihedral_coeff @dihedral:CA_CA_C~_O~ 0.0 2.100 0.0 0.0 # aryl carbonyl - dihedral_coeff @dihedral:CA_CA_I~_XI 0.000 0.000 0.000 0.0 # halogen bond - dihedral_coeff @dihedral:CA_CA_N2_H~ 0.0 2.133 0.0 0.0 # aniline JT-R 2014/04 fit AA to MP2/au - dihedral_coeff @dihedral:CA_CA_NO_ON 0.0 1.15 0.0 0.0 # nitrobenzene - dihedral_coeff @dihedral:CA_CA_NT_CQ 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:CA_CA_NT_CR 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:CA_CA_NT_CT 0.0 3.880 0.0 0.15 # substituted-aniline JT-R 2014/04 AA/C - dihedral_coeff @dihedral:CA_CA_NT_CW 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:CA_CA_NT_H~ 0.0 2.133 0.0 0.0 # aniline JT-R 2014/04 fit AA to MP2/au - dihedral_coeff @dihedral:CA_CA_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles - dihedral_coeff @dihedral:CA_CA_N~_CQ 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:CA_CA_N~_CR 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:CA_CA_N~_CT 0.0 2.100 0.0 0.0 # N-phenylamide - dihedral_coeff @dihedral:CA_CA_N~_CW 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:CA_CA_N~_C~ 0.0 2.100 0.0 0.0 # N-phenylamide - dihedral_coeff @dihedral:CA_CA_N~_H~ 0.0 2.100 0.0 0.0 # N-phenylamide - dihedral_coeff @dihedral:CA_CA_OS_C~ 0.0 2.500 0.0 0.0 # phenyl acetate - dihedral_coeff @dihedral:CA_CA_OS_P~ 0.0 2.990 0.00 0.0 # PhOPO3 (2-) mll - dihedral_coeff @dihedral:CA_CA_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol JT-R 2014/04 AA/CM1A f - dihedral_coeff @dihedral:CA_CA_SY_CT 0.0 -0.9 0.0 0.0 # sulfone 10/00 B3LYP PhSO2Me - dihedral_coeff @dihedral:CA_CA_SY_N~ 1.656 -0.768 -0.117 0.0 # sulfonamide - dihedral_coeff @dihedral:CA_CA_Si_H~ 0.000 0.000 0.260 0.0 # silane - dihedral_coeff @dihedral:CA_CB_CA_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CB_CB_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CA_CT_CT_C~ -1.697 -0.456 0.585 0.0 # aldehyde & ketone & acyl halide - dihedral_coeff @dihedral:CA_CT_CT_N3 1.000 0.0 0.0 0.0 # phenethylammonium - JACS 119,12292(97 - dihedral_coeff @dihedral:CA_CT_CT_NT -0.800 0.0 0.0 0.0 # phenethylamines - fit " - dihedral_coeff @dihedral:CA_CT_C~_O~ 0.000 0.546 0.000 0.0 # RCOOH acid - dihedral_coeff @dihedral:CA_CT_OH_HO 0.75 0.0 0.0 0.0 # benzyl alcohols OPLS/2020 - dihedral_coeff @dihedral:CA_CT_P~_O2 0.0 0.0 0.00 0.0 # phosphonates - dihedral_coeff @dihedral:CA_CT_P~_OS 2.25 0.0 0.00 0.0 # phosphonates - dihedral_coeff @dihedral:CA_CY_CY_CM 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:CA_CY_CY_CT 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:CA_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:CA_C|_C|_C= 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:CA_C|_C|_CA 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:CA_C|_C|_CT 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:CA_C|_C|_HC 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:CA_C~_N~_CA 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CA_C~_N~_CS 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CA_C~_N~_CW 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CA_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides - dihedral_coeff @dihedral:CA_C~_OH_HO 4.000 5.000 0.00 0.0 # benzoic acids - dihedral_coeff @dihedral:CA_C~_OS_CT 4.000 5.000 0.00 0.0 # benzoic esters - dihedral_coeff @dihedral:CA_NC_CA_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_NC_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_NC_NC_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_NC_NC_CT 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_NM_CT_HC 0.000 0.000 0.000 0.0 # " - dihedral_coeff @dihedral:CA_N~_CT_HC 0.000 0.000 0.000 0.0 # " - dihedral_coeff @dihedral:CA_OS_CA_CA 3.25 2.16 1.28 0.36 # biaryl_ether_1 - dihedral_coeff @dihedral:CA_SY_CM_CM 0.500 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:CA_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:CA_SY_OH_HO 2.0 0.0 0.0 0.0 # sulfonic acid 7/08 B3LYP - dihedral_coeff @dihedral:CB_CA_CB_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CB_CA_N2_H~ 0.0 2.133 0.0 0.0 # aniline-like - dihedral_coeff @dihedral:CB_CB_CB_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CB_CB_CB_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CB_SY_CM_CM 0.500 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:CB_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:CF_CF_CF_CF 6.622 0.948 -1.388 -2.118 # perfluoroalkane JPC 105, 4118 (2001) - dihedral_coeff @dihedral:CF_CF_CF_F~ 0.300 0.0 0.400 0.0 # perfluoroalkane JPC 105, 4118 (2001) - dihedral_coeff @dihedral:CH_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:CH_C2_C2_CH -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:CH_C2_OH_HO 0.300 0.000 1.300 0.0 # Alcohols with scl14 = 2,2 - dihedral_coeff @dihedral:CK_NA_CT_CT__1 2.756 -0.872 -3.680 0.0 # Ping added,nucleoside - dihedral_coeff @dihedral:CK_NA_CT_CT__2 -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CK_NA_CT_OS -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CK_N§_CT_CT -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CK_N§_CT_OS__1 3.132 -1.491 2.744 0.0 # Ping added,nucleoside - dihedral_coeff @dihedral:CK_N§_CT_OS__2 -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CM_C=_C=_CM 1.423 4.055 0.858 0.0 # diene C=C-C=C - dihedral_coeff @dihedral:CM_C=_C=_CT 0.0 0.0 -0.372 0.0 # diene - generic - dihedral_coeff @dihedral:CM_C=_C=_HC 0.0 0.0 -0.372 0.0 # diene - generic - dihedral_coeff @dihedral:CM_C=_CA_CA 0.0 3.431 0.0 0.0 # styrene JT-R 2014/04 to MP2/aug-ccpVT - dihedral_coeff @dihedral:CM_C=_CA_NC 0.797 4.193 -0.564 -0.282 # vinylpyridine - JT-R 2014/04 fit AA t - dihedral_coeff @dihedral:CM_C=_C|_CT 0.0 0.0 -0.372 0.0 # triene - generic - dihedral_coeff @dihedral:CM_C=_C|_HC 0.0 0.0 -0.372 0.0 # triene - generic - dihedral_coeff @dihedral:CM_C=_C~_OH 3.2 -3.0 0.0 0.0 # acrylic acid - dihedral_coeff @dihedral:CM_C=_C~_O~ 2.5 6.0 0.0 0.0 # acrolein - dihedral_coeff @dihedral:CM_CA_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CM_CM_CA_CA 0.0 3.431 0.0 0.0 # styrene JT-R 2014/04 fit to MP2/aug-c - dihedral_coeff @dihedral:CM_CM_CA_NC 0.797 4.193 -0.564 -0.282 # vinylpyridine - JT-R 2014/04 fit AA t - dihedral_coeff @dihedral:CM_CM_CP_SA -2.0 4.2 -0.35 0.0 # 2-vinyl thiophenes JT-R 2014/04 fit A - dihedral_coeff @dihedral:CM_CM_CT_CT 0.346 0.405 -0.904 0.0 # alkenes - dihedral_coeff @dihedral:CM_CM_CT_F~ 0.500 0.0 0.0 0.0 # allyl CF3 - dihedral_coeff @dihedral:CM_CM_CW_CS 0.0 3.431 0.0 0.0 # vinyl pyrrole JT-R 2014/04 - dihedral_coeff @dihedral:CM_CM_CW_NA -0.70 3.60 0.0 0.0 # JT-R 2014/04 fit AA/CM1A to MP2/aug- - dihedral_coeff @dihedral:CM_CM_CW_OA 0.0 3.2 -1.3 0.0 # 2-vinylfuran JT-R 2014/04 fit AA/CM1A - dihedral_coeff @dihedral:CM_CM_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:CM_CM_C~_NM 2.000 0.000 0.0 0.0 # tertiary amide - dihedral_coeff @dihedral:CM_CM_C~_N~ 2.000 0.000 0.0 0.0 # vinyl amides - dihedral_coeff @dihedral:CM_CM_C~_OH 3.2 -3.0 0.0 0.0 # acrylic acid-like - dihedral_coeff @dihedral:CM_CM_C~_O~ 2.5 6.0 0.0 0.0 # acrolein-like - dihedral_coeff @dihedral:CM_CM_OS_CA -3.5 5.0 0.0 0.0 # phenyl vinyl ether wlj 1/19 - dihedral_coeff @dihedral:CM_CM_OS_CT -3.5 3.0 0.0 0.0 # vinyl ether - dihedral_coeff @dihedral:CM_CT_OH_HO -0.9 0.0 0.0 0.0 # allyl alcohols - dihedral_coeff @dihedral:CM_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:CM_CZ_CZ_HC 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:CM_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides - dihedral_coeff @dihedral:CP_CS_CS_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:CQ_N~_CT_CA 0.000 0.000 0.000 0.0 # - dihedral_coeff @dihedral:CQ_N~_CT_CT 0.000 0.000 0.000 0.0 # - dihedral_coeff @dihedral:CR_NA_CT_CT -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CR_NA_CT_C~ 3.42 0.2 -2.51 0.0 # VHL_5 - dihedral_coeff @dihedral:CR_NA_CT_OS -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CR_NB_CU_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CR_NB_CV_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CR_NB_CV_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CR_N§_CT_CT -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CR_N§_CT_OS -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CR_SA_CW_CV 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CS_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:CS_CP_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol - dihedral_coeff @dihedral:CS_CS_C!_NA 2.75 1.21 1.09 0.0 # biaryl_23,24 - dihedral_coeff @dihedral:CS_CS_C~_N~ 0.000 1.100 0.0 0.0 # aryl amides 6/8/06 - dihedral_coeff @dihedral:CS_CS_C~_O~ 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 - dihedral_coeff @dihedral:CS_CS_C~_S= 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 - dihedral_coeff @dihedral:CS_CW_C!_NA 2.75 1.21 1.09 0.0 # biaryl_25-27 - dihedral_coeff @dihedral:CS_CW_CT_CT 0.000 0.000 0.000 0.0 # aromatics JT-R 2014/04 added to pre - dihedral_coeff @dihedral:CS_CW_CT_C~ 0.08 -0.16 -0.33 0.43 # VHL_2 - dihedral_coeff @dihedral:CS_CW_C~_CW 0.000 1.500 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:CS_CW_C~_O~ 0.750 1.500 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:CS_CW_NS_CW 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:CS_CW_NT_CT 0.0 3.880 0.0 0.15 # substituted-aniline JT-R 2014/04 copy - dihedral_coeff @dihedral:CS_CW_NT_H~ 0.0 2.133 0.0 0.0 # aniline-like 2014/04 JT-R copy for 2- - dihedral_coeff @dihedral:CS_CW_OA_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CS_CW_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol - dihedral_coeff @dihedral:CS_C~_N~_CA 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CS_C~_N~_CS 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CS_C~_N~_CW 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CS_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides 6/8/06 - dihedral_coeff @dihedral:CT_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:CT_C=_C=_CM 0.900 0.230 -0.505 0.0 # 2-Me-1,3-butadiene - dihedral_coeff @dihedral:CT_C=_C=_CT 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:CT_C=_C=_HC 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:CT_C=_C|_CT 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:CT_CA_CA_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CT_CA_CA_CT 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CT_CM_C=_C= 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CT_CM_C=_CT 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CT_CM_C=_HC 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CT_CM_CA_CA 0.205 -0.531 0.000 0.0 # 1-methylstyrene - dihedral_coeff @dihedral:CT_CM_CM_CT 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CT_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CT_CM_CM_OH 0.0 14.0 0.0 0.0 # vinyl alcohol - dihedral_coeff @dihedral:CT_CM_CM_OS 0.0 14.0 0.0 0.0 # vinyl ether - dihedral_coeff @dihedral:CT_CM_CT_CT 2.817 -0.169 0.543 0.0 # alkenes - dihedral_coeff @dihedral:CT_CM_C°_CM 0.0 0.0 0.0 0.0 # allenes - dihedral_coeff @dihedral:CT_CP_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:CT_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:CT_CT_C+_CT 0.0 -1.0 0.00 0.0 # carbocation - dihedral_coeff @dihedral:CT_CT_C+_HC 0.0 -1.0 0.00 0.0 # carbocation - dihedral_coeff @dihedral:CT_CT_CA_CA 0.000 0.150 0.000 0.0 # ethyl benzene - dihedral_coeff @dihedral:CT_CT_CA_NC 0.0 0.0 0.418 0.183 # 2-ethylpyridine JT-R 2014/04 fit AA t - dihedral_coeff @dihedral:CT_CT_CQ_NC 0.0 0.5 -0.5 0.0 # diazine - dihedral_coeff @dihedral:CT_CT_CT_Br 0.0 0.0 0.400 0.0 # alkyl bromide - dihedral_coeff @dihedral:CT_CT_CT_CA 0.000 0.000 0.000 0.0 # alkyl benzenes - dihedral_coeff @dihedral:CT_CT_CT_CO 0.850 -0.200 0.200 0.0 # hydrocarbon OPLS/2020 - dihedral_coeff @dihedral:CT_CT_CT_CT__1 0.850 -0.200 0.200 0.0 # hydrocarbon OPLS/2020 - dihedral_coeff @dihedral:CT_CT_CT_CT__2 1.100 -0.200 0.200 0.0 # butane only OPLS/2020 - dihedral_coeff @dihedral:CT_CT_CT_CZ 0.000 -0.650 0.0 0.0 # alkyne, nitrile - dihedral_coeff @dihedral:CT_CT_CT_Cl 0.0 0.0 0.400 0.0 # alkyl chloride - dihedral_coeff @dihedral:CT_CT_CT_C~__1 -3.185 -0.825 0.493 0.0 # carboxylate ion - dihedral_coeff @dihedral:CT_CT_CT_C~__2 -1.697 -0.456 0.585 0.0 # aldehyde & ketone & acyl halide - dihedral_coeff @dihedral:CT_CT_CT_C~__3 -1.267 0.479 -0.486 0.0 # Chi-2 Gln OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_CT_C~__4 -0.885 1.025 -1.293 0.0 # Chi-2 Glu OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_CT_F~ 0.300 -0.4 0.400 0.0 # alkyl fluoride - dihedral_coeff @dihedral:CT_CT_CT_I~ 0.0 0.0 0.400 0.0 # alkyl iodide - dihedral_coeff @dihedral:CT_CT_CT_N3 2.732 -0.229 0.485 0.0 # ammonium ion all-atom - dihedral_coeff @dihedral:CT_CT_CT_NT 2.392 -0.674 0.550 0.0 # amine all-atom - dihedral_coeff @dihedral:CT_CT_CT_OH__1 2.0 -0.20 0.0 0.0 # alcohols OPLS/2020 - dihedral_coeff @dihedral:CT_CT_CT_OH__2 -1.552 0.0 0.000 0.0 # polyols AA - dihedral_coeff @dihedral:CT_CT_CT_OS 1.3 -0.50 0.0 0.0 # ethers OPLS/2020 - dihedral_coeff @dihedral:CT_CT_CT_SH 1.262 -0.198 0.465 0.0 # thiol all-atom (mod 11/99) - dihedral_coeff @dihedral:CT_CT_CT_SY 1.262 -0.198 0.465 0.0 # (mod 11/99) - dihedral_coeff @dihedral:CT_CT_CT_Si 0.400 0.000 0.200 0.0 # silane 1-silabutane - dihedral_coeff @dihedral:CT_CT_CT_S~ -1.565 -0.009 -0.450 0.0 # sulfide all-atom, Met OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_CW_NA 1.244 0.000 0.167 0.0 # 2-alkyl pyrrole - JT-R 2014/04 AA/CM1 - dihedral_coeff @dihedral:CT_CT_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:CT_CT_C~_Br 0.0 0.0 0.0 0.0 # acyl halide - dihedral_coeff @dihedral:CT_CT_C~_CT 1.454 -0.144 -0.775 0.0 # ketone - dihedral_coeff @dihedral:CT_CT_C~_Cl 0.0 0.0 0.0 0.0 # acyl halide - dihedral_coeff @dihedral:CT_CT_C~_F~ 0.0 0.0 0.0 0.0 # acyl halide - dihedral_coeff @dihedral:CT_CT_C~_HC 0.0 0.0 0.0 0.0 # aldehyde - dihedral_coeff @dihedral:CT_CT_C~_N~__1 1.779 0.419 -0.110 0.0 # Psi' peptides AA/M - dihedral_coeff @dihedral:CT_CT_C~_N~__2 2.844 -0.361 -0.325 0.0 # propanamide OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_C~_N~__3 3.260 0.440 0.600 0.0 # lastl (psi) torsion for beta-3-peptid - dihedral_coeff @dihedral:CT_CT_C~_N~__4 5.029 0.719 2.240 0.0 # Psi' Pro OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_C~_N~__5 1.494 -0.511 0.125 0.0 # Chi-2 Asn OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_C~_O2 0.000 1.000 1.350 0.0 # Chi-2 Asp OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_C~_OH__1 1.000 0.546 0.450 0.0 # RCOOH acid - dihedral_coeff @dihedral:CT_CT_C~_OH__2 0.0 1.412 0.00 0.0 # dicarboxylic acid - dihedral_coeff @dihedral:CT_CT_C~_OS 0.000 0.000 -0.5530 0.0 # esters - dihedral_coeff @dihedral:CT_CT_C~_O~__1 0.000 0.000 0.000 0.0 # peptides - dihedral_coeff @dihedral:CT_CT_C~_O~__2 0.406 1.304 0.139 0.0 # propanamide OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_C~_O~__3 0.000 0.546 0.000 0.0 # RCOOH acid - dihedral_coeff @dihedral:CT_CT_C~_O~__4 -0.750 -0.550 -0.250 0.0 # dicarboxylic acid - dihedral_coeff @dihedral:CT_CT_C~_O~__5 -0.277 1.228 -0.694 0.0 # aldehyde & ketone & acyl halide - dihedral_coeff @dihedral:CT_CT_C~_O~__6 -1.000 -1.900 -0.900 0.0 # 1,2-diacid monoanion - dihedral_coeff @dihedral:CT_CT_C~_O~__7 1.656 1.304 0.439 0.0 # Chi-2' Asn OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_N2_CA 1.829 0.243 -0.498 0.0 # ethylguanidinium ion - dihedral_coeff @dihedral:CT_CT_N2_H3 -0.190 -0.417 0.418 0.0 # guanidinium - dihedral_coeff @dihedral:CT_CT_N2_H~ -0.190 -0.417 0.418 0.0 # guanidinium - dihedral_coeff @dihedral:CT_CT_N3_CT 1.4379 -0.1238 0.2639 0.0 # 2ary ammonium - dihedral_coeff @dihedral:CT_CT_N3_H~ 0.000 0.000 0.347 0.0 # ammonium ion all-atom - dihedral_coeff @dihedral:CT_CT_NC_NZ 0.0 0.0 0.0 0.0 # azides - dihedral_coeff @dihedral:CT_CT_NM_CT 2.859 2.058 -11.266 0.0 # - dihedral_coeff @dihedral:CT_CT_NO_ON 0.0 0.40 0.0 0.0 # nitroethane - dihedral_coeff @dihedral:CT_CT_NT_H~__1 -0.190 -0.417 0.418 0.0 # amine all-atom See 197. - dihedral_coeff @dihedral:CT_CT_NT_H~__2 0.000 4.000 0.000 0.0 # azetidine - 4 membered cyclic amines - dihedral_coeff @dihedral:CT_CT_NT_H~__3 0.200 -0.417 0.418 0.0 # pyrrolidine 5 membered cyclic amines - dihedral_coeff @dihedral:CT_CT_NT_H~__4 0.819 -0.417 0.418 0.0 # cyclic amines - dihedral_coeff @dihedral:CT_CT_NT_H~__5 1.522 -0.417 0.418 0.0 # cyclic 1,4-diamines - dihedral_coeff @dihedral:CT_CT_N~_CT 2.859 2.058 -11.266 0.0 # " chi4 CG-CD-N-CA - dihedral_coeff @dihedral:CT_CT_N~_SY 2.929 -2.533 0.497 0.0 # sulfonamide - dihedral_coeff @dihedral:CT_CT_OH_HO__1 -0.5 0.2 0.3 0.0 # alcohols OPLS/2020 - dihedral_coeff @dihedral:CT_CT_OH_HO__2 2.674 -2.883 1.026 0.0 # hexopyranoses - dihedral_coeff @dihedral:CT_CT_OS_C~ -1.220 -0.126 0.4220 0.0 # esters - dihedral_coeff @dihedral:CT_CT_OS_P~ -1.42 -0.62 0.1 0.0 # methyl ethyl phosphate - dihedral_coeff @dihedral:CT_CT_P+_CT 1.000 -0.500 0.500 0.0 # " - dihedral_coeff @dihedral:CT_CT_SH_HS -0.759 -0.282 0.680 0.0 # thiol all-atom (mod 11/99) - dihedral_coeff @dihedral:CT_CT_SY_CT 0.0 0.0 0.0 0.0 # sulfone - dihedral_coeff @dihedral:CT_CT_SY_OY 0.0 0.0 0.0 0.0 # sulfone - dihedral_coeff @dihedral:CT_CT_Si_CT 0.800 0.000 0.200 0.0 # silane 2-silabutane - dihedral_coeff @dihedral:CT_CT_Si_H~ 0.000 0.000 0.260 0.0 # silane 1-silapropane - dihedral_coeff @dihedral:CT_CT_S~_CT 0.925 -0.576 0.677 0.0 # sulfide all-atom - dihedral_coeff @dihedral:CT_CT_S~_S~ 1.941 -0.836 0.935 0.0 # disulfide all-atom - dihedral_coeff @dihedral:CT_CW_OA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans - dihedral_coeff @dihedral:CT_CY_CM_CM 0.000 0.500 0.000 0.0 # vinylcyclopropane 6/23 - dihedral_coeff @dihedral:CT_CY_CY_CT 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:CT_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:CT_CZ_CZ_CM 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:CT_CZ_CZ_CT 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:CT_CZ_CZ_C| 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:CT_C|_C=_CT 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:CT_C|_C=_HC 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:CT_C|_CA_CA 0.205 -0.531 0.000 0.0 # 1-methylstyrene - dihedral_coeff @dihedral:CT_C|_C|_C= 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:CT_C|_C|_CT 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:CT_C~_C=_CM 0.8 -3.0 0.0 0.0 # methyl vinyl ketone - dihedral_coeff @dihedral:CT_C~_C~_CT 0.700 -1.500 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:CT_C~_NC_CT 0.0 14.0 0.0 0.0 # imine - dihedral_coeff @dihedral:CT_C~_NM_CT 0.000 4.900 0.000 0.0 # tert. amides 2/29/04 - dihedral_coeff @dihedral:CT_C~_N~_CA 2.300 6.089 0.000 0.0 # - dihedral_coeff @dihedral:CT_C~_N~_CT 2.300 6.089 0.000 0.0 # amides - V1 changed to 2.3 - dihedral_coeff @dihedral:CT_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides - dihedral_coeff @dihedral:CT_C~_N~_OH 4.542 6.603 1.045 0.0 # hydroxamic acids - dihedral_coeff @dihedral:CT_C~_OH_HO__1 1.500 5.500 0.00 0.0 # carboxylic acid - aliphatic - dihedral_coeff @dihedral:CT_C~_OH_HO__2 3.200 4.900 0.000 0.0 # 1,2-diacid monoanion - dihedral_coeff @dihedral:CT_C~_OS_CA 1.500 5.000 0.000 0.0 # phenyl acetate - dihedral_coeff @dihedral:CT_C~_OS_CT 4.669 5.124 0.0000 0.0 # esters - dihedral_coeff @dihedral:CT_N2_CA_N2 0.000 7.936 0.000 0.0 # methylguanidinium ion - dihedral_coeff @dihedral:CT_N2_CT_HC 0.000 0.000 0.000 0.0 # tert. amide - dihedral_coeff @dihedral:CT_N3_CA_CA 0.000 0.000 0.000 0.0 # anilinium ion - dihedral_coeff @dihedral:CT_NC_NC_CT 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CT_NC_NZ_NZ 0.0 0.0 0.0 0.0 # azides - dihedral_coeff @dihedral:CT_NM_CT_CT 4.753 -0.734 0.00 0.0 # - dihedral_coeff @dihedral:CT_NM_CT_C~ -1.737 1.251 -3.501 0.0 # - dihedral_coeff @dihedral:CT_NM_CT_HC 0.000 0.000 0.000 0.0 # tert. amide - dihedral_coeff @dihedral:CT_NS_CW_C! 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:CT_NS_CW_CS 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:CT_NT_CP_SA -1.10 0.12 0.0 0.6 # 2-amino thiophenes JT-R 2014/04 fit A - dihedral_coeff @dihedral:CT_NT_CT_CT__1 0.416 -0.128 0.695 0.0 # amine (repeated here so taken first b - dihedral_coeff @dihedral:CT_NT_CT_CT__2 1.536 -0.128 0.695 0.0 # exocyclic amines - dihedral_coeff @dihedral:CT_NT_CT_CT__3 1.464 -0.128 0.695 0.0 # exocyclic 1,4-diamines - dihedral_coeff @dihedral:CT_NT_CT_CT__4 0.416 -0.128 0.695 0.0 # amine all-atom - dihedral_coeff @dihedral:CT_NT_NT_CT 0.0 0.0 0.3 0.0 # generic hydrazines - dihedral_coeff @dihedral:CT_NT_NT_H~ 0.0 0.0 0.3 0.0 # generic - dihedral_coeff @dihedral:CT_NT_OH_HO 0.0 0.0 0.3 0.0 # generic - dihedral_coeff @dihedral:CT_NT_OS_CT 0.0 0.0 0.3 0.0 # generic hydroxylamines - dihedral_coeff @dihedral:CT_NY_CA_NC 0.000 3.651 0.000 0.0 # neutral arg - dihedral_coeff @dihedral:CT_N~_CT_CT 4.753 -0.734 0.00 0.0 # " CD-N-CA-CB JT-R 2/10/97 - dihedral_coeff @dihedral:CT_N~_CT_C~ -1.737 1.251 -3.501 0.0 # Proline phi CD-N-CA-C (fit to AM1) - dihedral_coeff @dihedral:CT_N~_CT_HC 0.000 0.000 0.000 0.0 # tert. amide - dihedral_coeff @dihedral:CT_N~_SY_CA 2.074 -2.966 2.473 0.0 # sulfonamide - dihedral_coeff @dihedral:CT_OS_CA_CA 0.0 3.37 0.0 0.30 # anisole JT-R 2014/04 fit to MP2/aug-c - dihedral_coeff @dihedral:CT_OS_CA_NC 0.0 4.7 0.0 0.0 # 2-methoxypyridine JT-R 2014/04 fit C - dihedral_coeff @dihedral:CT_OS_CM_CT 0.250 -0.25 0.500 0.0 # ethers AA OPLS/2020 - dihedral_coeff @dihedral:CT_OS_CO_CT 0.250 -0.25 0.500 0.0 # ethers AA OPLS/2020 - dihedral_coeff @dihedral:CT_OS_CO_OH -0.375 -1.358 0.004 0.0 # hexopyranoses - dihedral_coeff @dihedral:CT_OS_CO_OS -0.375 -1.358 0.004 0.0 # hexopyranoses - dihedral_coeff @dihedral:CT_OS_CP_SA 0.61 0.0 0.5 0.0 # 2-methoxy thiophenes JT-R 2014/04 fit - dihedral_coeff @dihedral:CT_OS_CQ_NC 0.0 5.2 0.0 0.0 # diazine - dihedral_coeff @dihedral:CT_OS_CT_CT 0.250 -0.25 0.500 0.0 # ethers AA OPLS/2020 - dihedral_coeff @dihedral:CT_OS_CW_CS 0.0 3.37 0.0 0.30 # - JT-R 2014/04 added for 2-MeOPyrrol - dihedral_coeff @dihedral:CT_OS_CW_NA 1.165 0.285 0.0 0.0 # 2-MeOPyrrole JT-R 2014/04 fit AA/CM1A - dihedral_coeff @dihedral:CT_P~_OS_CT 3.5 -3.3 1.50 0.0 # phosphonates - dihedral_coeff @dihedral:CT_SY_CM_CM 0.500 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:CT_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:CT_SY_OH_HO -0.75 0.0 0.0 0.0 # sulfonic acid 7/08 B3LYP - dihedral_coeff @dihedral:CT_Si_CT_HC 0.000 0.000 0.180 0.0 # silane 2-silapropane - dihedral_coeff @dihedral:CT_Si_OH_HO 0.000 0.000 0.180 0.0 # tentative - dihedral_coeff @dihedral:CT_Si_OS_CT 1.000 0.000 0.000 0.0 # tentative - dihedral_coeff @dihedral:CT_Si_Si_CT 1.000 -0.200 0.000 0.0 # disilane - dihedral_coeff @dihedral:CT_Si_Si_H~ 0.000 0.000 0.100 0.0 # disilane - dihedral_coeff @dihedral:CT_S~_CA_CA 0.000 2.151 0.000 0.295 # thioanisole JT-R 2014/04 fit AA,CM1A - dihedral_coeff @dihedral:CT_S~_CA_NC 1.51 4.0 0.7 0.0 # 2-thiomethylpyridine JT-R 2014/04 fit - dihedral_coeff @dihedral:CT_S~_CP_SA 0.33 -2.30 0.275 0.0 # 2-thiol thiophenes JT-R 2014/04 fit A - dihedral_coeff @dihedral:CT_S~_CQ_NC 0.0 4.8 0.0 0.0 # diazine - dihedral_coeff @dihedral:CT_S~_CW_CS 0.000 2.660 0.000 0.326 # copy for methylthiopyrrole JT-R - dihedral_coeff @dihedral:CT_S~_CW_NA 0.556 -3.865 0.0 0.0 # 2-thiomethoxypyrrole JT-R 2014/04 fit - dihedral_coeff @dihedral:CT_S~_S~_CT 0.000 -7.414 1.705 0.0 # disulfide all-atom - dihedral_coeff @dihedral:CU_CW_OA_CR 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CU_CW_SA_CR 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CW_CS_C!_NA 1.5 1.5 0.87 0.0 # biaryl_23 - dihedral_coeff @dihedral:CW_CS_CB_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CW_CS_CS_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans - dihedral_coeff @dihedral:CW_CS_C~_N~ 0.000 1.100 0.0 0.0 # aryl amides 6/8/06 - dihedral_coeff @dihedral:CW_CS_C~_O~ 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 - dihedral_coeff @dihedral:CW_CS_C~_S= 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 - dihedral_coeff @dihedral:CW_CU_C!_CA -0.400 -0.300 0.500 0.0 # biaryl 4-pyridyltriazole djc 3/15 - dihedral_coeff @dihedral:CW_CV_CT_C~ 0.000 0.000 0.000 0.0 # VHL_3 - dihedral_coeff @dihedral:CW_CW_N~_C~ 0.0 3.0 0.0 0.0 # - dihedral_coeff @dihedral:CW_C~_N~_CA 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CW_C~_N~_CS 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CW_C~_N~_CW 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CW_NA_CT_C~ 1.82 -0.78 -1.92 0.0 # VHL_5 - dihedral_coeff @dihedral:CW_NA_CW_C! 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:CW_NA_CW_CS 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:CW_NX_C!_NA 0.0 1.28 0.65 -0.23 # biaryl_30 - dihedral_coeff @dihedral:CW_OA_CR_NB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CW_OA_CW_OS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2MeOFuran - dihedral_coeff @dihedral:CW_OA_CW_S~ 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2MeOFuran - dihedral_coeff @dihedral:CW_SA_CR_NB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CY_CA_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CY_CW_OA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans - dihedral_coeff @dihedral:CY_CY_CA_CA 0.0 1.9 0.0 0.0 # cyclopropylbenzene 2014/04 JT-R fit - dihedral_coeff @dihedral:CY_CY_CA_NC -0.7 4.30 1.1 0.0 # cyclopropylpyridine JT-R 2014/04 fit - dihedral_coeff @dihedral:CY_CY_CM_CM 1.000 2.000 1.000 0.0 # vinylcyclopropane 6/23 - dihedral_coeff @dihedral:CY_CY_CW_CS 0.0 1.9 0.0 0.0 # cyclopropylpyrrole 2014/04 JT-R fit - dihedral_coeff @dihedral:CY_CY_CW_OA -0.129 -0.71 2.18 0.0 # 2-cyclopropylfuran JT-R 2014/04 fit A - dihedral_coeff @dihedral:CY_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:CY_CY_C^_N^ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:CY_CY_C^_O~ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:CY_CY_N~_H~ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:CY_C^_N^_CA 2.300 6.089 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:CY_C^_N^_CT 2.300 6.089 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:CY_C^_N^_CY 2.300 6.089 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:CY_C^_N^_H~ 0.000 4.900 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:CY_N~_CT_CT 2.300 6.089 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:CZ_CM_CM_CT 0.0 14.0 0.0 0.0 # enyne - dihedral_coeff @dihedral:CZ_CM_CM_HC 0.0 14.0 0.0 0.0 # enyne - dihedral_coeff @dihedral:CZ_CZ_CM_CT 0.000 0.000 0.000 0.0 # enynes - dihedral_coeff @dihedral:CZ_CZ_CM_HC 0.000 0.000 0.000 0.0 # enynes - dihedral_coeff @dihedral:C^_CY_N~_H~ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:Cl_CM_CM_Cl -1.6 14.0 0.0 0.0 # chloroalkene - dihedral_coeff @dihedral:Cl_CM_CM_HC 0.0 14.0 0.0 0.0 # chloroalkene - dihedral_coeff @dihedral:Cl_CT_CA_CA 0.000 -0.400 0.000 0.0 # chloromethyl benzene - Theochem 418(1 - dihedral_coeff @dihedral:Cl_CT_CT_Cl -0.25 0.0 0.000 0.0 # dichloride - dihedral_coeff @dihedral:Cl_CT_C~_N~ 0.650 0.000 0.000 0.0 # 2-chloroamide wlj fit to 6-31G* - dihedral_coeff @dihedral:Cl_CT_C~_O~ -0.650 0.000 0.000 0.0 # 2-chloroamide wlj fit to 6-31G* - dihedral_coeff @dihedral:C|_C!_C!_NC 0.0 2.01 0.0 0.0 # biaryl_22 - dihedral_coeff @dihedral:C|_C!_CP_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C|_C!_CP_S~ 0.0 1.33 0.0 0.0 # biaryl_26 - dihedral_coeff @dihedral:C|_C!_CR_NA 0.0 2.0 0.0 0.0 # biaryl_29 - dihedral_coeff @dihedral:C|_C!_CR_NB 0.0 1.59 0.0 0.0 # biaryl_29 - dihedral_coeff @dihedral:C|_C!_CS_CP 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C|_C!_CS_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C|_C!_CS_CW 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C|_C!_CW_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C|_C!_CW_NA 0.0 2.0 0.0 0.0 # biaryl_27 - dihedral_coeff @dihedral:C|_C!_CW_NS 0.0 3.01 0.0 0.22 # biaryl_28 keep V4 - dihedral_coeff @dihedral:C|_C!_CW_OS 0.0 1.73 0.0 0.0 # biaryl_25 - dihedral_coeff @dihedral:C|_C!_NX_CW 0.0 1.47 0.0 -0.07 # biaryl_30 - dihedral_coeff @dihedral:C|_C=_CM_CT 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:C|_C=_CM_HC 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:C|_CA_CA_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C|_CA_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C|_C|_C=_CM 1.423 4.055 0.858 0.0 # triene C=C-C=C - dihedral_coeff @dihedral:C|_C|_C=_CT 0.0 0.0 -0.372 0.0 # triene - generic - dihedral_coeff @dihedral:C|_C|_C=_HC 0.0 0.0 -0.372 0.0 # triene - generic - dihedral_coeff @dihedral:C|_C|_CA_CA 1.241 3.353 -0.286 0.0 # stilbene - dihedral_coeff @dihedral:C|_C|_CT_CT 0.346 0.405 -0.904 0.0 # alkenes - dihedral_coeff @dihedral:C|_C|_C|_C= 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:C|_C|_C|_CA 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:C|_C|_C|_CT 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:C|_C|_C|_C| 1.423 4.055 0.858 0.0 # polyene C=C-C=C - dihedral_coeff @dihedral:C|_C|_C|_HC 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:C|_C|_C~_OH 3.2 -3.0 0.0 0.0 # acrylic acid-like - dihedral_coeff @dihedral:C|_C|_C~_O~ 2.5 6.0 0.0 0.0 # acrolein-like - dihedral_coeff @dihedral:C~_C=_C=_C~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C~_C=_CM_N~ 0.0 14.0 0.0 0.0 # conj. amide - dihedral_coeff @dihedral:C~_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:C~_CM_CM_N~ 0.0 14.0 0.0 0.0 # conj. amide - dihedral_coeff @dihedral:C~_CT_CT_CA -1.406 1.777 0.000 0.0 # Chi-1' Phe, Tyr OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__1 -2.060 -0.313 0.315 0.0 # butanamide - dihedral_coeff @dihedral:C~_CT_CT_CT__2 -1.751 1.606 0.000 0.0 # Chi-1' Leu OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__3 2.994 0.252 0.300 0.0 # Chi-1 Val,Ile OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__4 -1.422 1.068 0.000 0.0 # Chi-1' Val,Ile OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__5 -0.911 0.699 0.000 0.0 # Chi-1' Met OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__6 -1.764 0.700 0.000 0.0 # Chi-1' Glu OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__7 -2.538 0.911 0.000 0.0 # Chi-1' Gln,Glh,Lys,Lyn,Arn OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__8 -1.971 0.770 0.000 0.0 # Chi-1' Arg OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__9 -4.16 -0.76 0.96 0.16 # alkyl_hydantoin - dihedral_coeff @dihedral:C~_CT_CT_CV -1.282 1.645 -0.017 0.0 # Chi-1' Hie OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CW -1.282 1.645 -0.017 0.0 # Chi-1' Hie OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CX -1.708 1.516 -0.502 0.0 # Chi-1' Hip OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_C~__1 -0.550 0.000 1.000 0.0 # dicarboxylic acid - dihedral_coeff @dihedral:C~_CT_CT_C~__2 0.800 0.000 0.900 0.0 # 1,2-diacid monoanion - dihedral_coeff @dihedral:C~_CT_CT_C~__3 1.543 0.696 0.000 0.0 # Chi-1' Asp,Ash OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_C~__4 0.598 1.558 0.255 0.0 # Chi-1' Asn OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_HC 0.0 0.0 0.074 0.0 # dicarboxylic acid - dihedral_coeff @dihedral:C~_CT_CT_OH -5.793 0.405 0.000 0.0 # Chi-1 for Ser & Thr OPLS-AA/M - dihedral_coeff @dihedral:C~_C~_CT_HC 0.000 0.000 0.085 0.0 # dicarbonyls " - dihedral_coeff @dihedral:C~_C~_N~_CT 0.400 4.900 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:C~_C~_OH_HO 3.000 5.500 0.00 0.0 # oxalic acid, etc. - dihedral_coeff @dihedral:C~_N=_C=_CM 0.000 1.300 2.200 0.0 # azadiene fit to Wiberg MP3 - dihedral_coeff @dihedral:C~_NC_OH_HO 3.0 3.0 0.0 0.0 # oxime B3LYP/6-31G* - dihedral_coeff @dihedral:C~_NC_OS_CT 3.0 3.0 0.0 0.0 # oxime 11/00 - dihedral_coeff @dihedral:C~_NM_CT_CT -1.396 -0.427 0.000 0.0 # tertiary amide - dihedral_coeff @dihedral:C~_NM_CT_HC 0.000 0.000 -0.139 0.0 # tertiary amide - dihedral_coeff @dihedral:C~_N~_CT_CT__1 -0.682 0.130 0.338 0.0 # Phi' peptides AA/M - dihedral_coeff @dihedral:C~_N~_CT_CT__2 -1.396 -0.427 0.000 0.0 # N-ethylformamide - dihedral_coeff @dihedral:C~_N~_CT_CT__3 1.130 -1.420 0.440 0.0 # first (theta) torsion for beta-3-pept - dihedral_coeff @dihedral:C~_N~_CT_C~ -2.511 0.210 -0.200 0.0 # Phi peptides AA/M - dihedral_coeff @dihedral:C~_N~_CT_HC__1 0.0 0.0 0.0 0.0 # Phi" peptides AA - dihedral_coeff @dihedral:C~_N~_CT_HC__2 0.000 0.000 -0.139 0.0 # N-methylformamide - dihedral_coeff @dihedral:C~_N~_CY_CY__1 -1.396 -0.427 0.000 0.0 # small ring - dihedral_coeff @dihedral:C~_N~_CY_CY__2 -0.71 2.1 -1.83 0.0 # biaryl_ether_15_scan_2 - dihedral_coeff @dihedral:C~_N~_CY_C^ -1.396 -0.427 0.000 0.0 # small ring - dihedral_coeff @dihedral:C~_N~_OH_HO 5.519 -6.700 0.581 0.0 # hydroxamic acids - dihedral_coeff @dihedral:C~_OS_CT_HC 0.000 0.000 0.1980 0.0 # esters - dihedral_coeff @dihedral:F~_CF_CF_F~ -2.5 0.0 0.250 0.0 # perfluoroalkane JPC 105, 4118 (2001) - dihedral_coeff @dihedral:F~_CT_CA_CA 0.000 0.450 0.000 0.0 # fluoromethyl benzene - Theochem 418(1 - dihedral_coeff @dihedral:F~_CT_CT_Cl -1.0 0.0 0.250 0.0 # 1,2-chlorofluoro ethane - dihedral_coeff @dihedral:F~_CT_CT_F~ -2.5 0.0 0.250 0.0 # 1,2-difluoride - dihedral_coeff @dihedral:F~_CT_CT_HC 0.000 0.000 0.3137 0.0 # trifluoroethanol - dihedral_coeff @dihedral:F~_CT_CT_OH 0.000 0.000 0.5401 0.0 # trifluoroethanol - dihedral_coeff @dihedral:H3_N3_CA_CA 0.000 0.000 0.000 0.0 # anilinium - dihedral_coeff @dihedral:H3_N3_CT_HC 0.000 0.000 0.300 0.0 # ammonium - dihedral_coeff @dihedral:HA_CA_C!_C! 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_C!_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_Br 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_CT 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_Cl 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_F~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_I~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_NT 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CB_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CB_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CU_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CM_C!_N~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CP_CS_CS 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:HA_CS_CP_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CS_CS_CP 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CS_CS_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CS_CS_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CS_CW_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_CS_CS 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_CV_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_CW_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_NA_CW 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_NS_CT 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_NS_CW 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_OA_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_SA_CR 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HC_C=_C=_HC 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:HC_C=_CA_NC 0.000 0.000 0.000 0.0 # vinylpyridine - JT-R 2014/04 - dihedral_coeff @dihedral:HC_C=_CP_SA 0.000 0.000 0.000 0.0 # vinylthiophene - JT-R 2014/04 - dihedral_coeff @dihedral:HC_C=_C|_CT 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:HC_C=_C|_HC 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:HC_C=_N=_C~ 0.0 0.0 -0.372 0.0 # azadiene - dihedral_coeff @dihedral:HC_CM_C=_C= 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:HC_CM_C=_CT 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:HC_CM_C=_HC 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:HC_CM_CA_NC 0.000 0.000 0.000 0.0 # vinylpyridine - JT-R 2014/04 - dihedral_coeff @dihedral:HC_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:HC_CM_CM_OH 0.0 14.0 0.0 0.0 # vinyl alcohol - dihedral_coeff @dihedral:HC_CM_CM_OS 0.0 14.0 0.0 0.0 # vinyl ether - dihedral_coeff @dihedral:HC_CM_CP_SA 0.000 0.000 0.000 0.0 # vinylthiophene - JT-R 2014/04 - dihedral_coeff @dihedral:HC_CM_CT_CT 0.000 0.000 0.300 0.0 # hydrocarbon - dihedral_coeff @dihedral:HC_CM_CT_HC 0.000 0.000 0.318 0.0 # alkene - dihedral_coeff @dihedral:HC_CM_C~_NM 0.000 0.000 0.000 0.0 # - dihedral_coeff @dihedral:HC_CM_C~_N~ 0.000 0.000 0.000 0.0 # - dihedral_coeff @dihedral:HC_CM_C~_O~ 0.000 0.000 0.000 0.0 # - dihedral_coeff @dihedral:HC_CM_C°_CM 0.0 0.0 0.0 0.0 # allenes - dihedral_coeff @dihedral:HC_CM_OS_CT 0.0 0.0 0.76 0.0 # ethers AA - dihedral_coeff @dihedral:HC_CO_CA_CA 0.000 0.000 0.000 0.0 # phenylacetal - dihedral_coeff @dihedral:HC_CO_CT_CT 0.000 0.000 0.300 0.0 # acetal - dihedral_coeff @dihedral:HC_CO_OS_CT 0.0 0.0 0.76 0.0 # ethers AA - dihedral_coeff @dihedral:HC_CT_C=_C= 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 - dihedral_coeff @dihedral:HC_CT_C=_CM 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 - dihedral_coeff @dihedral:HC_CT_C=_C| 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 - dihedral_coeff @dihedral:HC_CT_CA_CA 0.000 0.000 0.000 0.0 # ethyl benzene, toluene - dihedral_coeff @dihedral:HC_CT_CM_C= 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 - dihedral_coeff @dihedral:HC_CT_CM_CM 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 - dihedral_coeff @dihedral:HC_CT_CM_CT 0.0 0.0 0.300 0.0 # alkenes - dihedral_coeff @dihedral:HC_CT_CM_C° 0.0 0.0 -0.250 0.0 # allenes B3LYP/631Gdp - dihedral_coeff @dihedral:HC_CT_CO_OS 0.0 0.0 0.300 0.0 # alcohols, ethers AA - dihedral_coeff @dihedral:HC_CT_CT_Br 0.0 0.0 0.400 0.0 # alkyl bromide - dihedral_coeff @dihedral:HC_CT_CT_CA 0.000 0.000 0.462 0.0 # ethyl benzene - dihedral_coeff @dihedral:HC_CT_CT_CK 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CT_CM 0.000 0.000 0.366 0.0 # alkene - dihedral_coeff @dihedral:HC_CT_CT_CO 0.000 0.000 0.300 0.0 # acetal - dihedral_coeff @dihedral:HC_CT_CT_CQ 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CT_CR 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CT_CS 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CT_CT 0.000 0.000 0.300 0.0 # hydrocarbon - dihedral_coeff @dihedral:HC_CT_CT_CU 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CT_CV 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CT_CW 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CT_CZ 0.000 0.000 0.366 0.0 # alkyne, nitrile - dihedral_coeff @dihedral:HC_CT_CT_Cl 0.0 0.0 0.400 0.0 # alkyl chloride - dihedral_coeff @dihedral:HC_CT_CT_C| 0.000 0.000 0.366 0.0 # alkene - dihedral_coeff @dihedral:HC_CT_CT_C~ 0.000 0.000 -0.100 0.0 # all carbonyls - dihedral_coeff @dihedral:HC_CT_CT_C⟮ 0.000 0.000 -0.076 0.0 # aldehyde & ketone & acyl halide - dihedral_coeff @dihedral:HC_CT_CT_F~ 0.0 0.0 0.400 0.0 # alkyl fluoride - dihedral_coeff @dihedral:HC_CT_CT_HC 0.000 0.000 0.300 0.0 # hydrocarbon 11/99 - dihedral_coeff @dihedral:HC_CT_CT_I~ 0.0 0.0 0.400 0.0 # alkyl iodide - dihedral_coeff @dihedral:HC_CT_CT_N2 0.000 0.000 -0.582 0.0 # ethylguanidinium ion - dihedral_coeff @dihedral:HC_CT_CT_N3 0.000 0.000 0.384 0.0 # ammonium ion all-atom - dihedral_coeff @dihedral:HC_CT_CT_NO 0.000 0.000 -0.225 0.0 # nitroethane - dihedral_coeff @dihedral:HC_CT_CT_NT -1.013 -0.709 0.473 0.0 # amine all-atom - dihedral_coeff @dihedral:HC_CT_CT_OH 0.0 0.0 0.300 0.0 # alcohols, ethers OPLS/2020 - dihedral_coeff @dihedral:HC_CT_CT_OS 0.0 0.0 0.300 0.0 # alcohols, ethers AA - dihedral_coeff @dihedral:HC_CT_CT_P+ 0.000 0.000 0.300 0.0 # " - dihedral_coeff @dihedral:HC_CT_CT_SH 0.000 0.000 0.452 0.0 # thiol all-atom - dihedral_coeff @dihedral:HC_CT_CT_SY__1 0.000 0.000 0.452 0.0 # - dihedral_coeff @dihedral:HC_CT_CT_SY__2 0.0 0.0 0.3500 0.0 # sulfone - dihedral_coeff @dihedral:HC_CT_CT_S~ 0.000 0.000 0.452 0.0 # sulfide all-atom - dihedral_coeff @dihedral:HC_CT_CW_OA 0.0 0.0 0.340 0.0 # 2-Methyl Furan JT-R 2014/04 fit AA/CM - dihedral_coeff @dihedral:HC_CT_CY_CT 0.000 0.000 0.300 0.0 # small ring - dihedral_coeff @dihedral:HC_CT_CY_CY 0.000 0.000 0.300 0.0 # small ring - dihedral_coeff @dihedral:HC_CT_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:HC_CT_C|_CT 0.0 0.0 0.300 0.0 # alkenes - dihedral_coeff @dihedral:HC_CT_C|_C| 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 - dihedral_coeff @dihedral:HC_CT_C~_Br 0.0 0.0 0.360 0.0 # acyl halide - dihedral_coeff @dihedral:HC_CT_C~_CA 0.0 0.0 0.275 0.0 # ketone - dihedral_coeff @dihedral:HC_CT_C~_CT 0.0 0.0 0.275 0.0 # ketone - dihedral_coeff @dihedral:HC_CT_C~_Cl 0.0 0.0 0.360 0.0 # acyl halide - dihedral_coeff @dihedral:HC_CT_C~_F~ 0.0 0.0 0.360 0.0 # acyl halide - dihedral_coeff @dihedral:HC_CT_C~_HC 0.0 0.0 0.360 0.0 # aldehyde - dihedral_coeff @dihedral:HC_CT_C~_NM 0.000 0.000 0.000 0.0 # - dihedral_coeff @dihedral:HC_CT_C~_N~ 0.000 0.000 0.000 0.0 # Psi" peptides AA, all amides - dihedral_coeff @dihedral:HC_CT_C~_O2 0.0 0.0 0.0 0.0 # caboxylates - dihedral_coeff @dihedral:HC_CT_C~_OH 0.0 0.0 0.0 0.0 # acids - dihedral_coeff @dihedral:HC_CT_C~_OS 0.000 0.000 0.1320 0.0 # esters - dihedral_coeff @dihedral:HC_CT_C~_O~ 0.000 0.000 0.000 0.0 # all carbonyls - dihedral_coeff @dihedral:HC_CT_C~_S= 0.0 0.0 0.0 0.0 # thiocarbonyl - dihedral_coeff @dihedral:HC_CT_N2_CA 0.000 0.000 0.177 0.0 # methylguanidinium ion - dihedral_coeff @dihedral:HC_CT_N2_H~ 0.000 0.000 0.000 0.0 # methylguanidinium ion - dihedral_coeff @dihedral:HC_CT_N3_CA 0.000 0.000 0.462 0.0 # anilinium - dihedral_coeff @dihedral:HC_CT_N3_CT 0.0 0.0 0.3017 0.0 # 2ary ammonium - dihedral_coeff @dihedral:HC_CT_N3_H~ 0.000 0.000 0.261 0.0 # ammonium ion all-atom - dihedral_coeff @dihedral:HC_CT_NO_ON 0.000 0.000 0.000 0.0 # nitro compounds - dihedral_coeff @dihedral:HC_CT_NS_CW 0.000 0.000 0.000 0.0 # heterocycles - dihedral_coeff @dihedral:HC_CT_NT_CA 0.0 0.0 0.56 0.0 # amine all-atom - dihedral_coeff @dihedral:HC_CT_NT_CT 0.0 0.0 0.56 0.0 # amine all-atom - dihedral_coeff @dihedral:HC_CT_NT_H~ 0.000 0.000 0.400 0.0 # amine all-atom See also 198. - dihedral_coeff @dihedral:HC_CT_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles - dihedral_coeff @dihedral:HC_CT_N~_H~ 0.000 0.000 0.000 0.0 # N-methylformamide - dihedral_coeff @dihedral:HC_CT_N~_SY 1.362 -1.457 0.149 0.0 # sulfonamide - dihedral_coeff @dihedral:HC_CT_OH_HO__1 0.0 0.0 0.3524 0.0 # alcohols AA 5/02 modified from 0.45 - dihedral_coeff @dihedral:HC_CT_OH_HO__2 -2.589 -1.123 0.270 0.0 # axial cyclohexanol - dihedral_coeff @dihedral:HC_CT_OH_HO__3 0.000 0.000 0.476 0.0 # trifluoroethanol - dihedral_coeff @dihedral:HC_CT_OS_CA 0.0 0.0 0.76 0.0 # ethers AA - dihedral_coeff @dihedral:HC_CT_OS_CM 0.0 0.0 0.76 0.0 # ethers AA - dihedral_coeff @dihedral:HC_CT_OS_CO 0.0 0.0 0.76 0.0 # ethers AA - dihedral_coeff @dihedral:HC_CT_OS_Si 0.000 0.000 0.180 0.0 # silane silyl ether - dihedral_coeff @dihedral:HC_CT_P+_CT 0.000 0.000 0.300 0.0 # phosphonium ion - dihedral_coeff @dihedral:HC_CT_P~_O2 0.0 0.0 0.25 0.0 # phosphonates - dihedral_coeff @dihedral:HC_CT_P~_OS 0.0 0.0 0.25 0.0 # phosphonates - dihedral_coeff @dihedral:HC_CT_SH_HS 0.000 0.000 0.480 0.0 # thiol all-atom (mod 11/99) - dihedral_coeff @dihedral:HC_CT_SY_CA 0.0000 0.0000 0.3500 0.0 # sulfone - dihedral_coeff @dihedral:HC_CT_SY_CT 0.0000 0.0000 0.3500 0.0 # sulfone - dihedral_coeff @dihedral:HC_CT_SY_OH 0.0000 0.0000 0.3500 0.0 # sulfonic acid - dihedral_coeff @dihedral:HC_CT_SY_OY 0.0000 0.0000 0.3500 0.0 # sulfone - dihedral_coeff @dihedral:HC_CT_Si_H~ 0.000 0.000 0.180 0.0 # silane silaethane - dihedral_coeff @dihedral:HC_CT_Si_OH 0.000 0.000 0.180 0.0 # silane silanol - dihedral_coeff @dihedral:HC_CT_Si_OS 0.000 0.000 0.180 0.0 # silane silanol - dihedral_coeff @dihedral:HC_CT_Si_Si 0.000 0.000 0.140 0.0 # disilane - dihedral_coeff @dihedral:HC_CT_S~_CA 0.000 0.000 0.647 0.0 # sulfide all-atom - dihedral_coeff @dihedral:HC_CT_S~_CT 0.000 0.000 0.647 0.0 # sulfide all-atom - dihedral_coeff @dihedral:HC_CT_S~_S~ 0.000 0.000 0.558 0.0 # disulfide all-atom - dihedral_coeff @dihedral:HC_CY_CA_CA 0.000 0.000 0.000 0.0 # cyclopropylbenzene 11/10 - dihedral_coeff @dihedral:HC_CY_CA_NC 0.000 0.000 0.000 0.0 # cyclopropylpyridine 11/10 - dihedral_coeff @dihedral:HC_CY_CM_CM 0.000 0.500 0.000 0.0 # vinylcyclopropane 6/23 - dihedral_coeff @dihedral:HC_CY_CM_HC 0.000 0.500 0.000 0.0 # vinylcyclopropane 6/23 - dihedral_coeff @dihedral:HC_CY_CW_NA 0.000 0.000 0.000 0.0 # cyclopropylpyrrole - JT-R 2014/04 - dihedral_coeff @dihedral:HC_CY_CW_OA 0.000 0.000 0.000 0.0 # cyclopropylfuran - JT-R 2014/04 - dihedral_coeff @dihedral:HC_CY_CY_CA 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_CY_CM 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_CY_CT 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_CY_CW 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_CY_HC 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_C^_N^ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_C^_O~ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_C^_SA 0.0 0.0 0.0 0.0 # small ring JT-R 2014/04 copy for cPr- - dihedral_coeff @dihedral:HC_CY_N~_C~ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_N~_H~ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:HC_CZ_CZ_CT 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:HC_CZ_CZ_C| 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:HC_C|_CT_HC 0.000 0.000 0.318 0.0 # alkene - dihedral_coeff @dihedral:HC_C|_C|_C= 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:HC_C|_C|_CT 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:HC_C|_C|_HC 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:HC_C~_C~_CT 0.800 -0.760 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:HC_C~_C~_HC__1 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:HC_C~_C~_HC__2 0.800 0.000 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:HC_C~_C~_O~ 0.000 0.000 0.000 0.0 # - dihedral_coeff @dihedral:HC_C~_NC_H~ 0.0 14.0 0.0 0.0 # imine - dihedral_coeff @dihedral:HC_C~_N~_CT 2.300 6.089 0.000 0.0 # amides - V1 changed to 2.3 - dihedral_coeff @dihedral:HC_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides - dihedral_coeff @dihedral:HC_C~_OH_HO 1.500 5.500 0.00 0.0 # carboxylic acid - aliphatic - dihedral_coeff @dihedral:HC_C~_OS_CT 4.669 5.124 0.0000 0.0 # esters - dihedral_coeff @dihedral:HC_NC_NZ_NZ 0.0 0.0 0.0 0.0 # azides - dihedral_coeff @dihedral:HO_OH_CA_CA 0.000 2.060 0.000 0.0 # phenol all-atom JT-R 2014/04 AA+CM1A - dihedral_coeff @dihedral:HO_OH_CA_NC 0.000 3.692 0.000 0.0 # 2-hydroxypyridine - JT-R 2014/04 fit - dihedral_coeff @dihedral:HO_OH_CM_CM 0.000 1.682 0.000 0.0 # enol all-atom - dihedral_coeff @dihedral:HO_OH_CP_CS 0.000 2.060 0.000 0.0 # JT-R 2014/04 added for 2-hydroxy thio - dihedral_coeff @dihedral:HO_OH_CP_SA 2.63 -1.0 0.34 0.0 # 2-hydroxy thiophenes JT-R 2014/04 fit - dihedral_coeff @dihedral:HO_OH_CT_CT 4.478 -2.1746 0.000 0.0 # trifluoroethanol - dihedral_coeff @dihedral:HO_OH_CW_CS 0.000 2.060 0.000 0.0 # JT-R 2014/04 added for 2-hydroxy pyrr - dihedral_coeff @dihedral:HO_OH_CW_NA 0.0 -1.5 0.1 0.0 # JT-R 2014/04 fit AA/CM1A to MP2/aug-c - dihedral_coeff @dihedral:HS_SH_CP_SA 0.79 -3.58 0.3 0.0 # 2-thiol thiophenes JT-R 2014/04 fit A - dihedral_coeff @dihedral:HS_SH_CW_NA -0.95 -4.1 0.0 0.0 # 2-thio pyrrole JT-R 2014/04fit AA/CM1 - dihedral_coeff @dihedral:HS_SH_CW_OA 0.59 -2.50 0.46 0.0 # 2-thiolfuran JT-R 2014/04 fit AA/CM1A - dihedral_coeff @dihedral:H~_N2_CA_CA 0.000 3.900 0.000 0.0 # guanidinium ion - dihedral_coeff @dihedral:H~_N2_CA_N2 0.000 3.900 0.000 0.0 # guanidinium ion - dihedral_coeff @dihedral:H~_N2_CR_NA 0.0 1.87 0.00 -0.18 # aminoimidazol - dihedral_coeff @dihedral:H~_NA_CW_C! 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:H~_NA_CW_CS 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:H~_NA_CW_HA 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:H~_NT_CP_SA 0.0 -1.19 0.0 0.0 # 2-amino thiophenes JT-R 2014/04 fit A - dihedral_coeff @dihedral:H~_NT_CW_OA 0.0 -1.57 0.0 0.0 # 2-aminofuran JT-R fit 2014/04 AA/CM1A - dihedral_coeff @dihedral:H~_NT_NT_H~ 0.0 0.0 0.3 0.0 # generic - dihedral_coeff @dihedral:H~_NT_OH_HO 0.0 0.0 0.3 0.0 # generic - dihedral_coeff @dihedral:H~_NT_OS_CT 0.0 0.0 0.3 0.0 # generic - dihedral_coeff @dihedral:H~_N~_CT_CT 0.000 0.000 0.000 0.0 # peptides - dihedral_coeff @dihedral:H~_N~_CT_C~ 0.000 0.000 0.000 0.0 # peptides - dihedral_coeff @dihedral:H~_N~_C~_C~ 0.000 4.900 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:H~_N~_OH_HO 2.722 -5.154 0.000 0.0 # hydroxamic acids - dihedral_coeff @dihedral:H~_N~_SY_CA 1.671 -4.901 0.669 0.0 # sulfonamide - dihedral_coeff @dihedral:H~_Si_OH_HO 0.000 0.000 0.180 0.0 # tentative - dihedral_coeff @dihedral:H~_Si_OS_CT 0.000 0.000 0.180 0.0 # tentative - dihedral_coeff @dihedral:H~_Si_Si_H~ 0.000 0.000 0.140 0.0 # disilane - dihedral_coeff @dihedral:LP_NB_CR_NA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NB_CV_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NB_NA_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NC_CA_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NC_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NC_CB_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NC_NC_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:N2_CA_CA_CA 0.000 1.620 0.000 -0.44 # benzamidine; fit to 6-31G* 8/02 - dihedral_coeff @dihedral:N=_C=_CM_HC 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NA_C!_CP_CS 2.91 1.83 1.21 0.0 # biaryl_26 - dihedral_coeff @dihedral:NA_C!_CP_S~ 0.63 0.8 1.54 -0.74 # biaryl_26 keep V4 - dihedral_coeff @dihedral:NA_C!_CR_NA 7.33 2.18 0.51 0.0 # biaryl_29 - dihedral_coeff @dihedral:NA_C!_CR_NB 4.0 2.13 1.6 0.0 # biaryl_29 - dihedral_coeff @dihedral:NA_C!_CS_CP 2.91 1.83 1.21 0.0 # biaryl_24 - dihedral_coeff @dihedral:NA_C!_CW_NA 7.33 2.18 0.51 0.0 # biaryl_27 - dihedral_coeff @dihedral:NA_C!_CW_NS 6.25 1.78 1.43 0.0 # biaryl_28 - dihedral_coeff @dihedral:NA_CR_C~_CR -2.000 1.000 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:NA_CR_C~_O~ 2.000 1.000 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:NA_CW_CT_HC 0.071 0.0 0.188 0.0 # 2-alkylpyrrole JT-R 2014/04 fit AA/C - dihedral_coeff @dihedral:NA_CW_CY_CY 1.10 -2.2 0.3 0.0 # 2-cyclopropyl pyrrole JT-R 2014/04 - - dihedral_coeff @dihedral:NA_CW_NT_CT 1.75 -1.12 0.0 0.74 # 2-Me2Npyrrole JT-R 2014/04 fit AA+CM1 - dihedral_coeff @dihedral:NA_CW_NT_H~ 0.0 -2.24 0.0 0.0 # 2-aminopyrroles JT-R 2014/04 fit AA+C - dihedral_coeff @dihedral:NB_CR_C~_CR 0.000 1.000 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:NB_CR_C~_O~ 0.000 1.000 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:NB_CR_N3_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:NB_CR_N3_CT 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:NB_CR_NT_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:NB_CR_NT_H~ 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:NB_CR_N~_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:NB_CR_N~_CT 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:NB_CR_N~_H~ 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:NB_CU_CW_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NB_CU_CW_OA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NB_CU_CW_SA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NB_CV_CT_C~ 0.000 0.000 0.000 0.0 # VHL_3 - dihedral_coeff @dihedral:NB_CV_CW_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NB_CV_CW_OA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NB_CV_CW_SA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NC_C!_C!_NA 0.0 2.84 0.0 0.0 # biaryl_22 - dihedral_coeff @dihedral:NC_C!_C!_NC 0.0 1.11 0.0 -0.13 # biaryl_12 keep V4 - dihedral_coeff @dihedral:NC_C!_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NC_C!_CB_CS 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NC_C!_CP_CS 0.0 1.95 0.0 0.0 # biaryl_13-18 - dihedral_coeff @dihedral:NC_C!_CP_S~ 0.0 2.65 0.0 0.0 # biaryl_16 - dihedral_coeff @dihedral:NC_C!_CR_NA 0.0 3.33 0.0 0.0 # biaryl_17 - dihedral_coeff @dihedral:NC_C!_CR_NB 0.0 1.03 0.0 0.0 # biaryl_19 - dihedral_coeff @dihedral:NC_C!_CS_CP 0.0 1.95 0.0 0.0 # biaryl_13-18 - dihedral_coeff @dihedral:NC_C!_CS_CS 0.0 1.95 0.0 0.0 # biaryl_13-18 - dihedral_coeff @dihedral:NC_C!_CS_CW 0.0 1.95 0.0 0.0 # biaryl_13-18 - dihedral_coeff @dihedral:NC_C!_CV_NB 0.0 1.03 0.0 0.0 # 2-pyridinyl-4-triazole - dihedral_coeff @dihedral:NC_C!_CW_CS 0.0 1.95 0.0 0.0 # biaryl_13-18 - dihedral_coeff @dihedral:NC_C!_CW_NA 0.0 3.33 0.0 0.0 # biaryl_17 - dihedral_coeff @dihedral:NC_C!_CW_NS 0.0 3.7 0.0 0.0 # biaryl_18 - dihedral_coeff @dihedral:NC_C!_CW_OS 0.0 2.29 0.0 0.0 # biaryl_15 - dihedral_coeff @dihedral:NC_C!_NX_CW 0.0 2.49 0.0 0.0 # biaryl_20 - dihedral_coeff @dihedral:NC_C!_N~_CM 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NC_C!_N~_C~ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NC_CA_CT_HC 0.0 0.0 0.100 0.0 # 2-methylpyridine JT-R 2014/04 fit AA - dihedral_coeff @dihedral:NC_CA_NT_CT -0.92 5.10 0.0 0.0 # 2-NMe2-pyridine JT-R 2014/04 fit AA/C - dihedral_coeff @dihedral:NC_CA_NT_H~ 0.000 3.80 0.0 0.0 # 2-amino pyridine, JT-R 2014/04 fit AA - dihedral_coeff @dihedral:NC_CA_OS_CA -3.76 5.03 0.61 0.46 # biaryl_ether_15_scan_1_Phi1 - dihedral_coeff @dihedral:NC_C~_N~_CA 0.000 6.089 0.000 0.0 # quanidine 11/10 - dihedral_coeff @dihedral:NE_CT_CT_CT 4.64 -1.27 0.45 0.08 # alkyl_hydantoin - dihedral_coeff @dihedral:NM_CT_CT_CT 1.964 0.000 0.659 0.0 # tertiary amide - dihedral_coeff @dihedral:NM_CT_CT_HC 0.000 0.000 0.464 0.0 # tertiary amide - dihedral_coeff @dihedral:NT_CT_CT_Cl 2.0 0.0 0.0 0.0 # 2-chloroethylamines - dihedral_coeff @dihedral:NT_CT_CT_NT 11.035 -0.968 0.270 0.0 # amine all-atom - dihedral_coeff @dihedral:NT_CT_CT_OH 8.000 0.0 0.0 0.0 # 2-aminoethanol 6-31G* fit - wj - dihedral_coeff @dihedral:NT_CT_C~_OH 5.260 0.820 0.0 0.0 # neutral amino acid - dihedral_coeff @dihedral:NT_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-aminopyrro - dihedral_coeff @dihedral:NT_CW_NA_H~ 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-aminopyrro - dihedral_coeff @dihedral:NT_CW_OA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2NH2Furan - dihedral_coeff @dihedral:N~_CT_CT_CA 1.712 0.725 0.366 0.0 # Chi-1 Phe, Tyr OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CT__1 1.572 0.159 0.200 0.0 # Chi-1 Leu OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CT__2 1.964 0.000 0.659 0.0 # N-propylformamide - dihedral_coeff @dihedral:N~_CT_CT_CT__3 0.214 0.541 0.392 0.0 # Chi-1 Met OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CT__4 1.987 0.457 0.820 0.0 # Chi-1 Glu OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CT__5 0.884 0.897 0.880 0.0 # Chi-1 Gln,Glh,Lys,Lyn,Arn OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CT__6 0.103 0.653 0.563 0.0 # Chi-1 Arg OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CT__7 1.572 0.159 0.200 0.0 # Chi-1 Pro OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CV -0.542 0.435 0.000 0.0 # Chi-1 Hie OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CW -0.542 0.435 0.000 0.0 # Chi-1 Hid OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CX -3.038 0.419 0.000 0.0 # Chi-1 Hip OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_C~__1 -9.000 2.000 0.800 0.0 # Central (phi) torsion for beta-3-pept - dihedral_coeff @dihedral:N~_CT_CT_C~__2 -7.890 0.662 0.997 0.0 # Chi-1 Asp,Ash OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_C~__3 -5.501 1.527 0.000 0.0 # Chi-1 Asn OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_HC 0.000 0.000 0.464 0.0 # N-ethylformamide - dihedral_coeff @dihedral:N~_CT_CT_OH 6.258 -1.037 1.367 0.0 # Chi-1 for Ser & Thr OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_C~_N~__1 1.810 2.155 -0.470 0.0 # Psi peptides AA/M - dihedral_coeff @dihedral:N~_CT_C~_N~__2 -0.940 2.755 -2.670 0.0 # Psi Pro OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_C~_O~ 0.000 0.000 0.000 0.0 # peptides - dihedral_coeff @dihedral:N~_C~_C~_CT -0.500 0.200 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:N~_C~_C~_HC -0.900 0.300 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:N~_C~_C~_O~ 0.000 0.000 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:N~_C~_NC_CA 0.0 14.0 0.0 0.0 # quanidine - dihedral_coeff @dihedral:N~_C~_NC_CT 0.0 14.0 0.0 0.0 # quanidine - dihedral_coeff @dihedral:N~_C~_NC_CZ 0.0 14.0 0.0 0.0 # quanidine - dihedral_coeff @dihedral:N~_C~_NC_H~ 0.0 14.0 0.0 0.0 # quanidine - dihedral_coeff @dihedral:N~_C~_N~_CT 4.6 0.0 0.0 0.0 # alkyl urea wlj 09/08 - dihedral_coeff @dihedral:N~_C~_N~_C~ 2.300 6.089 0.000 0.0 # imides - dihedral_coeff @dihedral:N~_C~_N~_H~ 0.000 4.900 0.000 0.0 # imides - dihedral_coeff @dihedral:N~_C~_OH_HO -2.000 5.000 0.0 0.0 # carbamates - dihedral_coeff @dihedral:N~_C~_OS_CT -2.000 5.000 0.0 0.0 # carbamates - dihedral_coeff @dihedral:O2_P~_OS_CT__1 0.0 0.0 0.00 0.0 # phosphonates - dihedral_coeff @dihedral:O2_P~_OS_CT__2 0.90 -2.93 2.64 0.0 # dimethyl phosphate - dihedral_coeff @dihedral:OA_CR_NB_CU 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:OA_CR_N~_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:OA_CR_N~_H~__1 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:OA_CR_N~_H~__2 0.0 2.133 0.0 0.0 # aniline-like - dihedral_coeff @dihedral:OA_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans - dihedral_coeff @dihedral:OA_CW_CS_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:OA_CW_CT_CT 0.14 -0.09 0.54 0.0 # 2-alkyl furans JT-R 2014/04 fit AA+C - dihedral_coeff @dihedral:OA_CW_C~_CW 0.000 1.500 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:OA_CW_C~_O~ -0.750 1.500 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:OA_CW_NT_CT 0.0 -1.40 1.30 0.47 # 2-Me2N-furan JT-R 2014/04 fit AA/CM1A - dihedral_coeff @dihedral:OA_CW_N~_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:OA_CW_N~_H~ 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:OA_CW_OH_HO 1.3 -1.0 0.33 0.0 # 2-hydroxyfuran JT-R 2014/04 fit AA/CM - dihedral_coeff @dihedral:OA_CW_OS_CT 1.5 -0.574 1.3 0.0 # 2-methoxyfuran JT-R 2014/04 fit AA/CM - dihedral_coeff @dihedral:OA_CW_S~_CT 1.2 -2.84 1.2 0.0 # 2-thiomethylfuran JT-R 2014/04 fit AA - dihedral_coeff @dihedral:OH_CT_CT_OH__1 9.508 0.00 0.000 0.0 # diols only AA - dihedral_coeff @dihedral:OH_CT_CT_OH__2 12.234 0.00 0.000 0.0 # triols only AA - dihedral_coeff @dihedral:OH_CT_CT_OH__3 9.066 0.0 0.0 0.0 # hexopyranoses - dihedral_coeff @dihedral:OH_CT_CT_OS 4.319 0.0 0.0 0.0 # hexopyranoses - dihedral_coeff @dihedral:OH_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-hydroxypyr - dihedral_coeff @dihedral:OH_CW_CS_HA 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-hydroxypyr - dihedral_coeff @dihedral:OH_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-hydroxypyr - dihedral_coeff @dihedral:OH_C~_N~_CT 2.300 6.089 0.0 0.0 # carbamates - dihedral_coeff @dihedral:OH_C~_N~_H~ 0.000 4.900 0.0 0.0 # carbamates - dihedral_coeff @dihedral:OH_P~_OH_HO 0.0 0.0 0.00 0.0 # phosphonates - dihedral_coeff @dihedral:OS_CO_OH_HO -1.257 -1.806 0.003 0.0 # hexopyranoses - dihedral_coeff @dihedral:OS_CP_CS_CS 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:OS_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:OS_CT_CT_OS -0.550 0.0 0.0 0.0 # polyethers, crown ethers - dihedral_coeff @dihedral:OS_CW_C!_NA 2.8 2.1 1.3 0.0 # biaryl_25 - dihedral_coeff @dihedral:OS_CW_CT_C~ 0.34 -0.27 0.63 0.0 # VHL_2 - dihedral_coeff @dihedral:OS_C~_N~_CT 2.300 6.089 0.0 0.0 # carbamates - dihedral_coeff @dihedral:OS_C~_N~_H~ 0.000 4.900 0.0 0.0 # carbamates - dihedral_coeff @dihedral:OS_C~_OS_CT 4.669 5.124 0.0000 0.0 # carbonates - tentative - dihedral_coeff @dihedral:OS_Si_OS_Si 0.000 0.000 0.000 0.0 # tentative - dihedral_coeff @dihedral:OY_SY_CM_CM 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:OY_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:OY_SY_OH_HO 0.75 0.0 0.0 0.0 # sulfonic acid 7/08 B3LYP - dihedral_coeff @dihedral:O~_C^_N^_CA 0.000 6.089 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:O~_C^_N^_CT 0.000 6.089 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:O~_C^_N^_CY 0.000 20.000 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:O~_C^_N^_H~ 0.000 4.900 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:O~_C~_C~_CT 0.000 0.500 0.000 0.0 # dicarbonyls Kahn & Bruice - dihedral_coeff @dihedral:O~_C~_C~_HC 0.000 0.200 0.000 0.0 # dicarbonyls BMC 8,1881(2000) - dihedral_coeff @dihedral:O~_C~_C~_O~ 1.60 3.20 0.0 0.0 # dicarbonyls " - dihedral_coeff @dihedral:O~_C~_NM_CT 0.000 4.900 0.000 0.0 # tert. amides 2/29/04 - dihedral_coeff @dihedral:O~_C~_N~_CA 0.000 6.089 0.000 0.0 # amides - dihedral_coeff @dihedral:O~_C~_N~_CM 0.000 6.089 0.000 0.0 # amides - dihedral_coeff @dihedral:O~_C~_N~_CT 0.000 6.089 0.000 0.0 # amides - dihedral_coeff @dihedral:O~_C~_N~_CY 0.000 6.089 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:O~_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides wlj 6/20/97 - dihedral_coeff @dihedral:O~_C~_N~_OH 0.000 6.603 0.000 0.0 # hydroxamic acids - dihedral_coeff @dihedral:O~_C~_OH_HO__1 0.000 5.500 0.00 0.0 # carboxylic acid - aliphatic - dihedral_coeff @dihedral:O~_C~_OH_HO__2 0.000 5.000 0.00 0.0 # benzoic acids - dihedral_coeff @dihedral:O~_C~_OS_CA 0.000 5.000 0.000 0.0 # phenyl acetate - dihedral_coeff @dihedral:O~_C~_OS_CT__1 0.000 5.124 0.0000 0.0 # esters - dihedral_coeff @dihedral:O~_C~_OS_CT__2 0.000 5.000 0.00 0.0 # benzoic esters - dihedral_coeff @dihedral:O~_P~_OH_HO 0.0 0.0 0.00 0.0 # phosphonates - dihedral_coeff @dihedral:O~_P~_OS_CA 0.0 0.0 0.00 0.0 # phosphonates - dihedral_coeff @dihedral:P~_OS_CT_HC 0.0 0.0 0.30 0.0 # phosphonates - dihedral_coeff @dihedral:S=_C~_N~_CA 0.000 6.500 0.000 0.0 # thioamides MP3/6-31+G** - dihedral_coeff @dihedral:S=_C~_N~_CM 0.000 6.500 0.000 0.0 # thioamides (Wiberg & Rush) - dihedral_coeff @dihedral:S=_C~_N~_CT 0.000 6.500 0.000 0.0 # thioamides fit to - dihedral_coeff @dihedral:S=_C~_N~_H~ -0.700 5.000 0.000 0.0 # thioamides wlj 01/00; 09/08 - dihedral_coeff @dihedral:S=_C~_OH_HO 0.000 5.500 0.00 0.0 # thioacids guess - dihedral_coeff @dihedral:S=_C~_OS_CT 0.000 5.000 0.000 0.0 # thioesters guess - dihedral_coeff @dihedral:SA_CP_CP_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:SA_CP_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:SA_CP_CS_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:SA_CP_CT_CT 0.0 0.26 0.1 0.0 # 2-alkyl thiophenes JT-R 2014/04 fit A - dihedral_coeff @dihedral:SA_CP_CT_HC 0.97 0.08 0.14 0.0 # 2-alkyl thiophenes JT-R 2014/04 fit A - dihedral_coeff @dihedral:SA_CP_CY_CY 0.0 -1.04 0.0 0.23 # 2-cyclopropyl thiophenes JT-R 2014/04 - dihedral_coeff @dihedral:SA_CP_CY_HC 1.19 0.0 0.40 0.0 # 2-cyclopropyl thiophenes JT-R 2014/04 - dihedral_coeff @dihedral:SA_CR_NB_CU 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:SA_CR_NB_CV 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:SA_CR_NT_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:SA_CR_NT_H~ 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:SA_CR_N~_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:SA_CR_N~_H~__1 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:SA_CR_N~_H~__2 0.0 2.133 0.0 0.0 # aniline-like - dihedral_coeff @dihedral:SA_CW_CU_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:SA_CW_CV_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:SA_CW_CW_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:SA_CW_N~_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:SA_CW_N~_H~ 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:SH_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro - dihedral_coeff @dihedral:SH_CW_CS_HA 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro - dihedral_coeff @dihedral:SH_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro - dihedral_coeff @dihedral:SY_CM_CM_CT 0.0 14.0 0.0 0.0 # vinyl sulfone - dihedral_coeff @dihedral:SY_CM_CM_HC 0.0 14.0 0.0 0.0 # vinyl sulfone - dihedral_coeff @dihedral:Si_CT_CT_HC 0.000 0.000 0.260 0.0 # silane 1-silapropane - dihedral_coeff @dihedral:Si_CT_CT_Si 5.200 -0.500 0.000 0.0 # silane - dihedral_coeff @dihedral:Si_OS_Si_CT 0.000 0.000 0.000 0.0 # tentative - dihedral_coeff @dihedral:S~_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:S~_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro - dihedral_coeff @dihedral:S~_CW_CS_HA 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro - dihedral_coeff @dihedral:S~_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro - } # (end of dihedral_coeffs) - - write_once("Data Dihedrals By Type") { - @dihedral:€€_€€_SY_OY @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* - @dihedral:€€_C£_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_C£_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_C€_Br_XB @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dBr*_i* @atom:*_b*_a*_dXB*_i* - @dihedral:€€_C€_Cl_XC @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dXC*_i* - @dihedral:€€_C€_I~_XI @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dI~*_i* @atom:*_b*_a*_dXI*_i* - @dihedral:€€_CA_CA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CA_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CB_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CB_CN_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCN*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CB_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CK_NA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CK_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CK_NC_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CM_CM_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CM_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CM_CU_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CM_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CR_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CR_NA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CR_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CR_NC_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CS_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CS_C~_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CW_CV_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CW_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CW_NA_€€__1 @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CW_NA_€€__2 @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CW_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CY_CY_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CY_C^_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CY_N^_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CY_S~_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CZ_CZ_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_C|_C|_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_C~_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NA_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NA_CN_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCN*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NA_CR_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NA_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NA_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NB_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NB_CR_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NB_CU_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NB_CV_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NB_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NC_CA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NC_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NC_CQ_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NC_CR_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_N~_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_N~_CQ_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_N~_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_N~_CU_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_N~_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_Zn_N~_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dZn*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_Zn_O~_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dZn*_i* @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CA_CZ_NZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dNZ*_i* - @dihedral:€€_CA_N2_H~ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:€€_CA_NZ_CZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:€€_CA_SY_OY @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* - @dihedral:€€_CQ_N2_H~ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:€€_CT_CZ_CZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:€€_CT_CZ_NZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dNZ*_i* - @dihedral:€€_CT_C~_O~ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:€€_CT_NZ_CZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:€€_CT_SY_N~ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:€€_CT_SY_OY @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* - @dihedral:€€_C|_CZ_NZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dNZ*_i* - @dihedral:€€_N~_SY_OY @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* - @dihedral:€T_CT_C~_O2 @atom:*_b*_a*_d?T*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO2*_i* - @dihedral:€T_CT_C~_O~ @atom:*_b*_a*_d?T*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:C£_CT_CT_C~ @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C€_CA_CB_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:C€_CA_CB_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:C€_CB_CB_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:C€_CS_CW_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:C€_CS_CW_H€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dH?*_i* - @dihedral:C€_CS_CW_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:C€_CT_NA_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:C€_CT_N§_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:C€_CW_CV_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:C€_CW_CW_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:C€_NA_CB_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:C€_NA_CB_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:C€_NA_CW_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:C€_NA_CW_H€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dH?*_i* - @dihedral:C€_NB_CB_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:C€_NC_CA_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:C€_NC_CB_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:C€_NC_CB_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:C€_NC_CQ_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:C€_N^_CT_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:C€_N~_CQ_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:H€_CT_NA_C€ @atom:*_b*_a*_dH?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:H€_CT_N§_C€ @atom:*_b*_a*_dH?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:H€_CW_CW_C€ @atom:*_b*_a*_dH?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:N€_CA_CA_N€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:N€_CA_CB_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:N€_CA_CB_N€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:N€_CB_CB_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:N€_CB_CB_N€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:N€_CR_CS_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:N€_CR_CW_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:N€_CR_NA_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:N€_CR_NB_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:N€_CW_CW_N€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:N€_C~_CB_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:N€_C~_CB_N€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:N€_NA_CW_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:N€_NA_CW_H€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dH?*_i* - @dihedral:O€_CA_CA_N€ @atom:*_b*_a*_dO?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:O€_CA_CA_O€ @atom:*_b*_a*_dO?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:S€_CA_CA_S€ @atom:*_b*_a*_dS?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dS?*_i* - @dihedral:C€_CA_SH_HS @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* - @dihedral:C€_CW_CV_HA @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:C€_CW_CW_HA @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:C€_NA_CT_CT__1 @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C€_NA_CT_CT__2 @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C€_NA_CT_OS__1 @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:C€_NA_CT_OS__2 @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:C€_NC_CQ_HA @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:C€_N^_CT_HC @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C€_N~_CQ_HA @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:C€_N§_CT_CT @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C€_N§_CT_OS @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:H€_CW_CW_HA @atom:*_b*_a*_dH?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:N€_CA_N2_H~ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:N€_CA_NT_H~ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:N€_CA_SH_HS @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* - @dihedral:N€_CR_SA_CW @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:N€_CT_OS_CT @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N€_CW_CW_HA @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:O€_CB_CS_NC @atom:*_b*_a*_dO?*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:O€_CT_CA_CA @atom:*_b*_a*_dO?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_CT_C£_€€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_d??*_i* - @dihedral:HC_CT_C£_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_d??*_i* - @dihedral:CT_CT_C£_CB @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCB*_i* - @dihedral:CT_CT_C£_CW @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCW*_i* - @dihedral:HC_CT_C£_CB @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCB*_i* - @dihedral:HC_CT_C£_CW @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CA_CA_N~_€€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_d??*_i* - @dihedral:CT_CT_CK_€€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_d??*_i* - @dihedral:CT_CT_CQ_€€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_d??*_i* - @dihedral:CT_CT_CR_€€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* - @dihedral:CT_CT_CS_€€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* - @dihedral:CT_CT_CU_€€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* - @dihedral:CT_CT_CV_€€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_d??*_i* - @dihedral:CT_CT_CW_€€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* - @dihedral:CY_CY_N^_€€ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_d??*_i* - @dihedral:Cl_CT_CS_€€ @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* - @dihedral:Cl_CT_CW_€€ @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* - @dihedral:F~_CT_CS_€€ @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* - @dihedral:F~_CT_CW_€€ @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* - @dihedral:HA_CR_NA_€€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* - @dihedral:HA_CR_NB_€€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:HA_CU_CW_€€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* - @dihedral:HA_CW_CU_€€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* - @dihedral:HC_CT_CK_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_d??*_i* - @dihedral:HC_CT_CP_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_d??*_i* - @dihedral:HC_CT_CQ_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_d??*_i* - @dihedral:HC_CT_CR_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* - @dihedral:HC_CT_CS_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* - @dihedral:HC_CT_CU_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* - @dihedral:HC_CT_CV_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_d??*_i* - @dihedral:HC_CT_CW_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* - @dihedral:H~_NA_CB_€€ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:H~_NA_CR_€€ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* - @dihedral:H~_NA_CW_€€ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* - @dihedral:H~_N~_CQ_€€ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_d??*_i* - @dihedral:H~_N~_CT_€€ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_d??*_i* - @dihedral:LP_NB_CR_€€ @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* - @dihedral:LP_NB_CV_€€ @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_d??*_i* - @dihedral:LP_NB_NA_€€ @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* - @dihedral:N~_CY_CY_€€ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_d??*_i* - @dihedral:C~_CT_CT_C£ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC**_i* - 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@dihedral:CA_C!_CU_C€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:CA_C!_CU_N€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:CA_C!_CV_C€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:CA_C!_CW_C€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:CA_CA_CA_N€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:CA_CA_CA_O€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CA_CA_CA_S€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dS?*_i* - @dihedral:CA_CA_CO_O€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CA_CA_CT_N€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:CA_CA_CT_O€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CM_C=_CT_O€ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CM_CM_CT_O€ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CS_CS_CS_N€ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:CT_C=_C~_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_CA_CA_N€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:CT_CA_CA_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_CA_CA_S€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dS?*_i* - @dihedral:CT_CM_CT_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_CM_C~_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_CT_CC_N€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCC*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:CT_CT_CO_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_CT_CT_O€__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_CT_CT_O€__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_C~_NC_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_OS_CT_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CW_CV_CS_C€ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:CW_CV_CS_N€ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:CZ_CM_CM_C€ @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:C~_CT_CT_S€ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS?*_i* - @dihedral:HA_C=_C=_C€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:HA_CA_CA_N€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:HA_CA_CA_O€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:HA_CA_CA_S€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dS?*_i* - @dihedral:HA_CM_C!_N€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:HA_CS_CW_C€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:HA_CS_CW_N€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:HA_CW_CV_C€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:HC_CM_CT_O€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:HC_CT_CC_N€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCC*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:HC_CT_OS_C€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:HC_CY_N^_C€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:HC_C~_NC_O€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:NA_CS_CS_C€ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:NA_CS_CS_N€ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:NB_CV_CS_C€ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:NB_CV_CS_N€ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:NC_C!_CU_C€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:NC_C!_CU_N€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:NC_CA_CB_O€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:NC_CS_CS_C€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:N~_CT_CT_S€ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS?*_i* - @dihedral:O2_P~_OS_C€ @atom:*_b*_a*_dO2*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:OS_CS_CS_C€ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:OS_CS_CS_N€ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:O~_C~_CB_C€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:O~_C~_CB_N€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:O~_C~_CR_N€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:O~_C~_CR_O€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:C!_C!_CA_NC @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:C!_C!_CM_C~ @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C!_C!_NC_CA @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:C!_C!_N~_C~ @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C!_CA_CA_HA @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:C!_CA_CA_NC @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:C2_C2_C2_Br @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:C2_C2_C2_C2 @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* - @dihedral:C2_C2_C2_F~ @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:C2_C2_OH_HO @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C2_CH_C2_C2 @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* - @dihedral:C2_CH_OH_HO @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C2_CT_C2_C2 @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* - @dihedral:C2_CT_OH_HO @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C3_C2_C2_Br @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:C3_C2_C2_C2 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* - @dihedral:C3_C2_C2_C3 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC3*_i* - @dihedral:C3_C2_C2_F~ @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:C3_C2_OH_HO @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C3_C2_OS_C2 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC2*_i* - @dihedral:C3_C2_OS_C3 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC3*_i* - @dihedral:C3_CH_OH_HO @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C3_CT_OH_HO @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C=_C!_C!_NC @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:C=_C!_CP_CS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:C=_C!_CP_S~ @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:C=_C!_CR_NA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:C=_C!_CR_NB @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:C=_C!_CS_CP @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:C=_C!_CS_CS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:C=_C!_CS_CW @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:C=_C!_CW_CS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:C=_C!_CW_NA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:C=_C!_CW_NS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* - @dihedral:C=_C!_CW_OS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:C=_C!_NX_CW @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:C=_C=_CT_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C=_CA_CA_CA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:C=_CA_CA_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C=_CA_CA_HA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:C=_CM_CT_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C=_CM_OS_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C=_CT_OH_HO @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C=_C|_C|_C= @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:C=_N=_C~_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C=_N=_C~_HC @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_C!_C!_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_C!_C!_NA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CA_C!_C!_NC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CA_C!_CA_NC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CA_C!_CP_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CA_C!_CP_S~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:CA_C!_CR_NA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CA_C!_CR_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CA_C!_CR_OA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:CA_C!_CR_SA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:CA_C!_CS_CP @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:CA_C!_CS_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CA_C!_CS_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CA_C!_CU_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CA_C!_CV_NB__1 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CA_C!_CV_NB__2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CA_C!_CW_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CA_C!_CW_NA__1 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CA_C!_CW_NA__2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CA_C!_CW_NS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* - @dihedral:CA_C!_CW_OS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CA_C!_CW_SA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:CA_C!_C~_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_C!_NA_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CA_C!_NA_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CA_C!_NC_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_C!_NX_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CA_C!_NX_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CA_C!_N~_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CA_C!_N~_C~__1 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CA_C!_N~_C~__2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CA_C=_CM_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_C=_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_CA_Br_XB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dBr*_i* @atom:*_b*_a*_dXB*_i* - @dihedral:CA_CA_C!_C! @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* - @dihedral:CA_CA_C!_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_CA_C!_NC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CA_CA_C=_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_CA_CA_Br @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:CA_CA_CA_C! @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* - @dihedral:CA_CA_CA_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_CA_CA_CB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:CA_CA_CA_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CA_CA_CA_CY @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:CA_CA_CA_Cl @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:CA_CA_CA_F~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:CA_CA_CA_HA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:CA_CA_CA_I~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dI~*_i* - @dihedral:CA_CA_CB_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_CA_CB_CB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:CA_CA_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_CA_CT_Br @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:CA_CA_CT_N~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CA_CA_CT_P~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* - @dihedral:CA_CA_Cl_XC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dXC*_i* - @dihedral:CA_CA_C|_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_CA_C~_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_CA_C~_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_CA_C~_N~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CA_CA_C~_OH @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CA_CA_C~_OS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CA_CA_C~_O~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CA_CA_I~_XI @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dI~*_i* @atom:*_b*_a*_dXI*_i* - @dihedral:CA_CA_N2_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CA_CA_NO_ON @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNO*_i* @atom:*_b*_a*_dON*_i* - @dihedral:CA_CA_NT_CQ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCQ*_i* - @dihedral:CA_CA_NT_CR @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:CA_CA_NT_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_CA_NT_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CA_CA_NT_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CA_CA_NZ_CZ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:CA_CA_N~_CQ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCQ*_i* - @dihedral:CA_CA_N~_CR @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:CA_CA_N~_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_CA_N~_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CA_CA_N~_C~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CA_CA_N~_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CA_CA_OS_C~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CA_CA_OS_P~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dP~*_i* - @dihedral:CA_CA_SH_HS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* - @dihedral:CA_CA_SY_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_CA_SY_N~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CA_CA_Si_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CA_CB_CA_CB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:CA_CB_CB_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_CM_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_CT_CT_C~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CA_CT_CT_N3 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* - @dihedral:CA_CT_CT_NT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* - @dihedral:CA_CT_C~_O~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CA_CT_OH_HO @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CA_CT_P~_O2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dO2*_i* - @dihedral:CA_CT_P~_OS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CA_CY_CY_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CA_CY_CY_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_CY_CY_CY @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:CA_C|_C|_C= @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:CA_C|_C|_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_C|_C|_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_C|_C|_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_C~_N~_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_C~_N~_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CA_C~_N~_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CA_C~_N~_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CA_C~_OH_HO @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CA_C~_OS_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_NC_CA_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_NC_CA_HA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:CA_NC_NC_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_NC_NC_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_NM_CT_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_N~_CT_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_OS_CA_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_SY_CM_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CA_SY_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_SY_OH_HO @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CB_CA_CB_CB @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:CB_CA_N2_H~ @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CB_CB_CB_CA @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CB_CB_CB_CB @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:CB_SY_CM_CM @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CB_SY_CM_HC @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CF_CF_CF_CF @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* - @dihedral:CF_CF_CF_F~ @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:CH_C2_C2_C2 @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* - @dihedral:CH_C2_C2_CH @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCH*_i* - @dihedral:CH_C2_OH_HO @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CK_NA_CT_CT__1 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CK_NA_CT_CT__2 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CK_NA_CT_OS @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CK_N§_CT_CT @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CK_N§_CT_OS__1 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CK_N§_CT_OS__2 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CM_C=_C=_CM @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CM_C=_C=_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CM_C=_C=_HC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CM_C=_CA_CA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CM_C=_CA_NC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CM_C=_C|_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CM_C=_C|_HC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CM_C=_C~_OH @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CM_C=_C~_O~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CM_CA_CA_HA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:CM_CM_CA_CA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CM_CM_CA_NC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CM_CM_CP_SA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:CM_CM_CT_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CM_CM_CT_F~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:CM_CM_CW_CS @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CM_CM_CW_NA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CM_CM_CW_OA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:CM_CM_CZ_CZ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:CM_CM_C~_NM @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* - @dihedral:CM_CM_C~_N~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CM_CM_C~_OH @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CM_CM_C~_O~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CM_CM_OS_CA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CM_CM_OS_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CM_CT_OH_HO @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CM_CY_CY_CY @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:CM_CZ_CZ_HC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CM_C~_N~_H~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CP_CS_CS_CP @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:CQ_N~_CT_CA @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CQ_N~_CT_CT @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CR_NA_CT_CT @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CR_NA_CT_C~ @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CR_NA_CT_OS @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CR_NB_CU_CW @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CR_NB_CV_CW @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CR_NB_CV_HA @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:CR_N§_CT_CT @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CR_N§_CT_OS @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CR_SA_CW_CV @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* - @dihedral:CS_CP_SA_CP @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:CS_CP_SH_HS @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* - @dihedral:CS_CS_C!_NA @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CS_CS_C~_N~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CS_CS_C~_O~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CS_CS_C~_S= @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dS=*_i* - @dihedral:CS_CW_C!_NA @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CS_CW_CT_CT @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CS_CW_CT_C~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CS_CW_C~_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CS_CW_C~_O~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CS_CW_NS_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CS_CW_NT_CT @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CS_CW_NT_H~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CS_CW_OA_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CS_CW_SH_HS @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* - @dihedral:CS_C~_N~_CA @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CS_C~_N~_CS @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CS_C~_N~_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CS_C~_N~_H~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_C2_C2_C2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* - @dihedral:CT_C=_C=_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CT_C=_C=_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_C=_C=_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_C=_C|_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CA_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_CA_CA_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CM_C=_C= @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:CT_CM_C=_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CM_C=_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_CM_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_CM_CM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CM_CM_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_CM_CM_OH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CT_CM_CM_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CT_CM_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CM_C°_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC°*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CT_CP_CS_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CT_CP_SA_CP @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:CT_CT_C+_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC+*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_C+_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC+*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_CT_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_CT_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CT_CT_CQ_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CT_CT_CT_Br @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:CT_CT_CT_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_CT_CT_CO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* - @dihedral:CT_CT_CT_CT__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_CT_CT__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_CT_CZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:CT_CT_CT_Cl @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:CT_CT_CT_C~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CT_CT_CT_C~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CT_CT_CT_C~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CT_CT_CT_C~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CT_CT_CT_F~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:CT_CT_CT_I~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dI~*_i* - @dihedral:CT_CT_CT_N3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* - @dihedral:CT_CT_CT_NT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* - @dihedral:CT_CT_CT_OH__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CT_CT_CT_OH__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CT_CT_CT_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CT_CT_CT_SH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* - @dihedral:CT_CT_CT_SY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* - @dihedral:CT_CT_CT_Si @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* - @dihedral:CT_CT_CT_S~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:CT_CT_CW_NA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CT_CT_CZ_CZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:CT_CT_C~_Br @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:CT_CT_C~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_C~_Cl @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:CT_CT_C~_F~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:CT_CT_C~_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_CT_C~_N~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CT_CT_C~_N~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CT_CT_C~_N~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CT_CT_C~_N~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CT_CT_C~_N~__5 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CT_CT_C~_O2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO2*_i* - @dihedral:CT_CT_C~_OH__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CT_CT_C~_OH__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CT_CT_C~_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CT_CT_C~_O~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CT_CT_C~_O~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CT_CT_C~_O~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CT_CT_C~_O~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CT_CT_C~_O~__5 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CT_CT_C~_O~__6 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CT_CT_C~_O~__7 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CT_CT_N2_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_CT_N2_H3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH3*_i* - @dihedral:CT_CT_N2_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_N3_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_N3_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_NC_NZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNZ*_i* - @dihedral:CT_CT_NM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_NO_ON @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNO*_i* @atom:*_b*_a*_dON*_i* - @dihedral:CT_CT_NT_H~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_NT_H~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_NT_H~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_NT_H~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_NT_H~__5 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_N~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_N~_SY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* - @dihedral:CT_CT_OH_HO__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CT_CT_OH_HO__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CT_CT_OS_C~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CT_CT_OS_P~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dP~*_i* - @dihedral:CT_CT_P+_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP+*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_SH_HS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* - @dihedral:CT_CT_SY_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_SY_OY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* - @dihedral:CT_CT_Si_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_Si_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_S~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_S~_S~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:CT_CW_OA_CW @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CT_CY_CM_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CT_CY_CY_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CY_CY_CY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:CT_CZ_CZ_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CT_CZ_CZ_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CZ_CZ_C| @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dC|*_i* - @dihedral:CT_C|_C=_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_C|_C=_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_C|_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_C|_C|_C= @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:CT_C|_C|_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_C~_C=_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CT_C~_C~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_C~_NC_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_C~_NM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_C~_N~_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_C~_N~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_C~_N~_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_C~_N~_OH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CT_C~_OH_HO__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CT_C~_OH_HO__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CT_C~_OS_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_C~_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_N2_CA_N2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* - @dihedral:CT_N2_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_N3_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_NC_NC_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NC_NZ_NZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dNZ*_i* - @dihedral:CT_NM_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NM_CT_C~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CT_NM_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_NS_CW_C! @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* - @dihedral:CT_NS_CW_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CT_NT_CP_SA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:CT_NT_CT_CT__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NT_CT_CT__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NT_CT_CT__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NT_CT_CT__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NT_NT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NT_NT_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_NT_OH_HO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CT_NT_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NY_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CT_N~_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_N~_CT_C~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CT_N~_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_N~_SY_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_OS_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_OS_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CT_OS_CM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_OS_CO_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_OS_CO_OH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CT_OS_CO_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CT_OS_CP_SA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:CT_OS_CQ_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CT_OS_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_OS_CW_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CT_OS_CW_NA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CT_P~_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_SY_CM_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CT_SY_CM_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_SY_OH_HO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CT_Si_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_Si_OH_HO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CT_Si_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_Si_Si_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_Si_Si_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_S~_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_S~_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CT_S~_CP_SA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:CT_S~_CQ_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CT_S~_CW_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CT_S~_CW_NA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CT_S~_S~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CU_CW_OA_CR @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:CU_CW_SA_CR @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:CW_CS_C!_NA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CW_CS_CB_CB @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:CW_CS_CS_CW @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CW_CS_C~_N~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CW_CS_C~_O~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CW_CS_C~_S= @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dS=*_i* - @dihedral:CW_CU_C!_CA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CW_CV_CT_C~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CW_CW_N~_C~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CW_C~_N~_CA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CW_C~_N~_CS @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CW_C~_N~_CW @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CW_NA_CT_C~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CW_NA_CW_C! @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* - @dihedral:CW_NA_CW_CS @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CW_NX_C!_NA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CW_OA_CR_NB @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CW_OA_CW_OS @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CW_OA_CW_S~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:CW_SA_CR_NB @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CY_CA_CA_HA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:CY_CW_OA_CW @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CY_CY_CA_CA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CY_CY_CA_NC @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CY_CY_CM_CM @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CY_CY_CW_CS @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CY_CY_CW_OA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:CY_CY_CY_CY @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:CY_CY_C^_N^ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* - @dihedral:CY_CY_C^_O~ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CY_CY_N~_H~ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CY_C^_N^_CA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CY_C^_N^_CT @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CY_C^_N^_CY @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:CY_C^_N^_H~ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CY_N~_CT_CT @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CZ_CM_CM_CT @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CZ_CM_CM_HC @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CZ_CZ_CM_CT @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CZ_CZ_CM_HC @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C^_CY_N~_H~ @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:Cl_CM_CM_Cl @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:Cl_CM_CM_HC @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:Cl_CT_CA_CA @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:Cl_CT_CT_Cl @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:Cl_CT_C~_N~ @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:Cl_CT_C~_O~ @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:C|_C!_C!_NC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:C|_C!_CP_CS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:C|_C!_CP_S~ @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:C|_C!_CR_NA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:C|_C!_CR_NB @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:C|_C!_CS_CP @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:C|_C!_CS_CS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:C|_C!_CS_CW @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:C|_C!_CW_CS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:C|_C!_CW_NA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:C|_C!_CW_NS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* - @dihedral:C|_C!_CW_OS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:C|_C!_NX_CW @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:C|_C=_CM_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C|_C=_CM_HC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C|_CA_CA_CA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:C|_CA_CA_HA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:C|_C|_C=_CM @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:C|_C|_C=_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C|_C|_C=_HC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C|_C|_CA_CA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:C|_C|_CT_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C|_C|_C|_C= @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:C|_C|_C|_CA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:C|_C|_C|_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C|_C|_C|_C| @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* - @dihedral:C|_C|_C|_HC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C|_C|_C~_OH @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:C|_C|_C~_O~ @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:C~_C=_C=_C~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C~_C=_CM_N~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:C~_CM_CM_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C~_CM_CM_N~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:C~_CT_CT_CA @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:C~_CT_CT_CT__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__3 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__4 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__5 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__6 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__7 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__8 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__9 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CV @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* - @dihedral:C~_CT_CT_CW @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:C~_CT_CT_CX @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCX*_i* - @dihedral:C~_CT_CT_C~__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C~_CT_CT_C~__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C~_CT_CT_C~__3 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C~_CT_CT_C~__4 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C~_CT_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C~_CT_CT_OH @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:C~_C~_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C~_C~_N~_CT @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_C~_OH_HO @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C~_N=_C=_CM @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:C~_NC_OH_HO @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C~_NC_OS_CT @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_NM_CT_CT @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_NM_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C~_N~_CT_CT__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_N~_CT_CT__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_N~_CT_CT__3 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_N~_CT_C~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C~_N~_CT_HC__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C~_N~_CT_HC__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C~_N~_CY_CY__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:C~_N~_CY_CY__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:C~_N~_CY_C^ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* - @dihedral:C~_N~_OH_HO @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C~_OS_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:F~_CF_CF_F~ @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:F~_CT_CA_CA @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:F~_CT_CT_Cl @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:F~_CT_CT_F~ @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:F~_CT_CT_HC @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:F~_CT_CT_OH @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:H3_N3_CA_CA @atom:*_b*_a*_dH3*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:H3_N3_CT_HC @atom:*_b*_a*_dH3*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HA_CA_C!_C! @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* - @dihedral:HA_CA_C!_CA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HA_CA_CA_Br @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:HA_CA_CA_CB @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:HA_CA_CA_CT @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HA_CA_CA_Cl @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:HA_CA_CA_F~ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:HA_CA_CA_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:HA_CA_CA_I~ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dI~*_i* - @dihedral:HA_CA_CA_NT @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* - @dihedral:HA_CA_CB_CA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HA_CA_CB_CB @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:HA_CA_CU_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:HA_CM_C!_N~ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:HA_CP_CS_CS @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:HA_CP_SA_CP @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:HA_CS_CP_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:HA_CS_CS_CP @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:HA_CS_CS_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:HA_CS_CS_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:HA_CS_CW_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:HA_CW_CS_CS @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:HA_CW_CV_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:HA_CW_CW_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:HA_CW_NA_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:HA_CW_NS_CT @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HA_CW_NS_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:HA_CW_OA_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:HA_CW_SA_CR @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:HC_C=_C=_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_C=_CA_NC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:HC_C=_CP_SA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:HC_C=_C|_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_C=_C|_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_C=_N=_C~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:HC_CM_C=_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:HC_CM_C=_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CM_C=_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_CM_CA_NC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:HC_CM_CM_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_CM_CM_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:HC_CM_CM_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:HC_CM_CP_SA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:HC_CM_CT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CM_CT_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_CM_C~_NM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* - @dihedral:HC_CM_C~_N~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:HC_CM_C~_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:HC_CM_C°_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC°*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HC_CM_OS_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CO_CA_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CO_CT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CO_OS_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_C=_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:HC_CT_C=_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HC_CT_C=_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* - @dihedral:HC_CT_CA_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_CM_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:HC_CT_CM_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HC_CT_CM_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_CM_C° @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC°*_i* - @dihedral:HC_CT_CO_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:HC_CT_CT_Br @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:HC_CT_CT_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_CT_CK @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCK*_i* - @dihedral:HC_CT_CT_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HC_CT_CT_CO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* - @dihedral:HC_CT_CT_CQ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCQ*_i* - @dihedral:HC_CT_CT_CR @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:HC_CT_CT_CS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:HC_CT_CT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_CT_CU @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCU*_i* - @dihedral:HC_CT_CT_CV @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* - @dihedral:HC_CT_CT_CW @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:HC_CT_CT_CZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:HC_CT_CT_Cl @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:HC_CT_CT_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* - @dihedral:HC_CT_CT_C~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:HC_CT_CT_C⟮ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC⟮*_i* - @dihedral:HC_CT_CT_F~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:HC_CT_CT_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_CT_CT_I~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dI~*_i* - @dihedral:HC_CT_CT_N2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* - @dihedral:HC_CT_CT_N3 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* - @dihedral:HC_CT_CT_NO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNO*_i* - @dihedral:HC_CT_CT_NT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* - @dihedral:HC_CT_CT_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:HC_CT_CT_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:HC_CT_CT_P+ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP+*_i* - @dihedral:HC_CT_CT_SH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* - @dihedral:HC_CT_CT_SY__1 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* - @dihedral:HC_CT_CT_SY__2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* - @dihedral:HC_CT_CT_S~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:HC_CT_CW_OA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:HC_CT_CY_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_CY_CY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:HC_CT_CZ_CZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:HC_CT_C|_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_C|_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* - @dihedral:HC_CT_C~_Br @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:HC_CT_C~_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_C~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_C~_Cl @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:HC_CT_C~_F~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:HC_CT_C~_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_CT_C~_NM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* - @dihedral:HC_CT_C~_N~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:HC_CT_C~_O2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO2*_i* - @dihedral:HC_CT_C~_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:HC_CT_C~_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:HC_CT_C~_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:HC_CT_C~_S= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dS=*_i* - @dihedral:HC_CT_N2_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_N2_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_CT_N3_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_N3_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_N3_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_CT_NO_ON @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNO*_i* @atom:*_b*_a*_dON*_i* - @dihedral:HC_CT_NS_CW @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:HC_CT_NT_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_NT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_NT_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_CT_NZ_CZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:HC_CT_N~_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_CT_N~_SY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* - @dihedral:HC_CT_OH_HO__1 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:HC_CT_OH_HO__2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:HC_CT_OH_HO__3 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:HC_CT_OS_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_OS_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HC_CT_OS_CO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* - @dihedral:HC_CT_OS_Si @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* - @dihedral:HC_CT_P+_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP+*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_P~_O2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dO2*_i* - @dihedral:HC_CT_P~_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:HC_CT_SH_HS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* - @dihedral:HC_CT_SY_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_SY_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_SY_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:HC_CT_SY_OY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* - @dihedral:HC_CT_Si_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_CT_Si_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:HC_CT_Si_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:HC_CT_Si_Si @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* - @dihedral:HC_CT_S~_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_S~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_S~_S~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:HC_CY_CA_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CY_CA_NC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:HC_CY_CM_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HC_CY_CM_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_CY_CW_NA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:HC_CY_CW_OA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:HC_CY_CY_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CY_CY_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HC_CY_CY_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CY_CY_CW @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:HC_CY_CY_CY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:HC_CY_CY_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_CY_C^_N^ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* - @dihedral:HC_CY_C^_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:HC_CY_C^_SA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:HC_CY_N~_C~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:HC_CY_N~_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_CZ_CZ_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CZ_CZ_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dC|*_i* - @dihedral:HC_C|_CT_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_C|_C|_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:HC_C|_C|_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_C|_C|_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_C~_C~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_C~_C~_HC__1 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_C~_C~_HC__2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_C~_C~_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:HC_C~_NC_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_C~_N~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_C~_N~_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_C~_OH_HO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:HC_C~_OS_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_NC_NZ_NZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dNZ*_i* - @dihedral:HO_OH_CA_CA @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HO_OH_CA_NC @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:HO_OH_CM_CM @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HO_OH_CP_CS @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:HO_OH_CP_SA @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:HO_OH_CT_CT @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HO_OH_CW_CS @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:HO_OH_CW_NA @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:HS_SH_CP_SA @atom:*_b*_a*_dHS*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:HS_SH_CW_NA @atom:*_b*_a*_dHS*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:HS_SH_CW_OA @atom:*_b*_a*_dHS*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:H~_N2_CA_CA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:H~_N2_CA_N2 @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* - @dihedral:H~_N2_CR_NA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:H~_NA_CW_C! @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* - @dihedral:H~_NA_CW_CS @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:H~_NA_CW_HA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:H~_NT_CP_SA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:H~_NT_CW_OA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:H~_NT_NT_H~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:H~_NT_OH_HO @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:H~_NT_OS_CT @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:H~_N~_CT_CT @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:H~_N~_CT_C~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:H~_N~_C~_C~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:H~_N~_OH_HO @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:H~_N~_SY_CA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:H~_Si_OH_HO @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:H~_Si_OS_CT @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:H~_Si_Si_H~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:LP_NB_CR_NA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:LP_NB_CV_CW @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:LP_NB_NA_CW @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:LP_NC_CA_CA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:LP_NC_CA_HA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:LP_NC_CB_CA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:LP_NC_NC_CA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:N2_CA_CA_CA @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:N=_C=_CM_HC @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:NA_C!_CP_CS @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:NA_C!_CP_S~ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:NA_C!_CR_NA @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:NA_C!_CR_NB @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:NA_C!_CS_CP @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:NA_C!_CW_NA @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:NA_C!_CW_NS @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* - @dihedral:NA_CR_C~_CR @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:NA_CR_C~_O~ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:NA_CW_CT_HC @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:NA_CW_CY_CY @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:NA_CW_NT_CT @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:NA_CW_NT_H~ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:NB_CR_C~_CR @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:NB_CR_C~_O~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:NB_CR_N3_CA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:NB_CR_N3_CT @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:NB_CR_NT_CA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:NB_CR_NT_H~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:NB_CR_N~_CA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:NB_CR_N~_CT @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:NB_CR_N~_H~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:NB_CU_CW_HA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:NB_CU_CW_OA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:NB_CU_CW_SA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:NB_CV_CT_C~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:NB_CV_CW_HA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:NB_CV_CW_OA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:NB_CV_CW_SA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:NC_C!_C!_NA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:NC_C!_C!_NC @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:NC_C!_CA_HA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:NC_C!_CB_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:NC_C!_CP_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:NC_C!_CP_S~ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:NC_C!_CR_NA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:NC_C!_CR_NB @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:NC_C!_CS_CP @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:NC_C!_CS_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:NC_C!_CS_CW @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:NC_C!_CV_NB @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:NC_C!_CW_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:NC_C!_CW_NA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:NC_C!_CW_NS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* - @dihedral:NC_C!_CW_OS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:NC_C!_NX_CW @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:NC_C!_N~_CM @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:NC_C!_N~_C~ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:NC_CA_CT_HC @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:NC_CA_NT_CT @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:NC_CA_NT_H~ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:NC_CA_OS_CA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:NC_C~_N~_CA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:NE_CT_CT_CT @atom:*_b*_a*_dNE*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:NM_CT_CT_CT @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:NM_CT_CT_HC @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:NT_CT_CT_Cl @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:NT_CT_CT_NT @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* - @dihedral:NT_CT_CT_OH @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:NT_CT_C~_OH @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:NT_CW_NA_CW @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:NT_CW_NA_H~ @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:NT_CW_OA_CW @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:N~_CT_CT_CA @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:N~_CT_CT_CT__1 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_CT_CT_CT__2 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_CT_CT_CT__3 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_CT_CT_CT__4 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_CT_CT_CT__5 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_CT_CT_CT__6 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_CT_CT_CT__7 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_CT_CT_CV @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* - @dihedral:N~_CT_CT_CW @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:N~_CT_CT_CX @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCX*_i* - @dihedral:N~_CT_CT_C~__1 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:N~_CT_CT_C~__2 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:N~_CT_CT_C~__3 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:N~_CT_CT_HC @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:N~_CT_CT_OH @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:N~_CT_C~_N~__1 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:N~_CT_C~_N~__2 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:N~_CT_C~_O~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:N~_C~_C~_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_C~_C~_HC @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:N~_C~_C~_O~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:N~_C~_NC_CA @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:N~_C~_NC_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_C~_NC_CZ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:N~_C~_NC_H~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:N~_C~_N~_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_C~_N~_C~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:N~_C~_N~_H~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:N~_C~_OH_HO @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:N~_C~_OS_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O2_P~_OS_CT__1 @atom:*_b*_a*_dO2*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O2_P~_OS_CT__2 @atom:*_b*_a*_dO2*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OA_CR_NB_CU @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* - @dihedral:OA_CR_N~_CA @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:OA_CR_N~_H~__1 @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:OA_CR_N~_H~__2 @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:OA_CW_CS_CS @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:OA_CW_CS_HA @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:OA_CW_CT_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OA_CW_C~_CW @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:OA_CW_C~_O~ @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:OA_CW_NT_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OA_CW_N~_CA @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:OA_CW_N~_H~ @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:OA_CW_OH_HO @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:OA_CW_OS_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OA_CW_S~_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OH_CT_CT_OH__1 @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:OH_CT_CT_OH__2 @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:OH_CT_CT_OH__3 @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:OH_CT_CT_OS @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:OH_CW_CS_CS @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:OH_CW_CS_HA @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:OH_CW_NA_CW @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:OH_C~_N~_CT @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OH_C~_N~_H~ @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:OH_P~_OH_HO @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:OS_CO_OH_HO @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:OS_CP_CS_CS @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:OS_CP_SA_CP @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:OS_CT_CT_OS @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:OS_CW_C!_NA @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:OS_CW_CT_C~ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:OS_C~_N~_CT @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OS_C~_N~_H~ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:OS_C~_OS_CT @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OS_Si_OS_Si @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* - @dihedral:OY_SY_CM_CM @atom:*_b*_a*_dOY*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:OY_SY_CM_HC @atom:*_b*_a*_dOY*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:OY_SY_OH_HO @atom:*_b*_a*_dOY*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:O~_C^_N^_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:O~_C^_N^_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O~_C^_N^_CY @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:O~_C^_N^_H~ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:O~_C~_C~_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O~_C~_C~_HC @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:O~_C~_C~_O~ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:O~_C~_NM_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O~_C~_N~_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:O~_C~_N~_CM @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:O~_C~_N~_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O~_C~_N~_CY @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:O~_C~_N~_H~ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:O~_C~_N~_OH @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:O~_C~_OH_HO__1 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:O~_C~_OH_HO__2 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:O~_C~_OS_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:O~_C~_OS_CT__1 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O~_C~_OS_CT__2 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O~_P~_OH_HO @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:O~_P~_OS_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:P~_OS_CT_HC @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:S=_C~_N~_CA @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:S=_C~_N~_CM @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:S=_C~_N~_CT @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:S=_C~_N~_H~ @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:S=_C~_OH_HO @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:S=_C~_OS_CT @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:SA_CP_CP_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:SA_CP_CS_CS @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:SA_CP_CS_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:SA_CP_CT_CT @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:SA_CP_CT_HC @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:SA_CP_CY_CY @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:SA_CP_CY_HC @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:SA_CR_NB_CU @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* - @dihedral:SA_CR_NB_CV @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* - @dihedral:SA_CR_NT_CA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:SA_CR_NT_H~ @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:SA_CR_N~_CA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:SA_CR_N~_H~__1 @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:SA_CR_N~_H~__2 @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:SA_CW_CU_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:SA_CW_CV_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:SA_CW_CW_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:SA_CW_N~_CA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:SA_CW_N~_H~ @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:SH_CW_CS_CS @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:SH_CW_CS_HA @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:SH_CW_NA_CW @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:SY_CM_CM_CT @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:SY_CM_CM_HC @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:Si_CT_CT_HC @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:Si_CT_CT_Si @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* - @dihedral:Si_OS_Si_CT @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:S~_CP_SA_CP @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:S~_CW_CS_CS @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:S~_CW_CS_HA @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:S~_CW_NA_CW @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* - } # (end of dihedrals by type) - - - # ---------- Improper Interactions: ---------- - # https://docs.lammps.org/dihedral_opls.html - # https://docs.lammps.org/improper_cvff.html - # https://docs.lammps.org/improper_harmonic.html - # Syntax: - # improper_coeff ImproperTypeName parameters - - - write_once("In Settings") { - improper_coeff @improper:CM_CT_CM_CT -4.0000 -1 2 # allenes improper - improper_coeff @improper:CM_CT_CM_HC -4.0000 -1 2 # allenes improper - improper_coeff @improper:CM_HC_CM_CT -4.0000 -1 2 # allenes improper - improper_coeff @improper:CM_HC_CM_HC -4.0000 -1 2 # allenes improper - improper_coeff @improper:O~_C~_X~_Y~ 10.5000 -1 2 # improper torsion - improper_coeff @improper:Z~_CA_X~_Y~ 2.5000 -1 2 # improper torsion 9/08 was 2.2 - improper_coeff @improper:Z~_CM_X~_Y~ 15.0000 -1 2 # improper torsion - improper_coeff @improper:Z~_N~_X~_Y~ 2.5000 -1 2 # improper torsion 9/08 was 2.0 - } # (end of improper_coeffs) - - write_once("Data Impropers By Type (opls_imp.py)") { - @improper:CM_CT_CM_CT @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* - @improper:CM_CT_CM_HC @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* - @improper:CM_HC_CM_CT @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* - @improper:CM_HC_CM_HC @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* - @improper:O~_C~_X~_Y~ @atom:*_b*_a*_d*_iO~* @atom:*_b*_a*_d*_iC~* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* - @improper:Z~_CA_X~_Y~ @atom:*_b*_a*_d*_iZ~* @atom:*_b*_a*_d*_iCA* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* - @improper:Z~_CM_X~_Y~ @atom:*_b*_a*_d*_iZ~* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* - @improper:Z~_N~_X~_Y~ @atom:*_b*_a*_d*_iZ~* @atom:*_b*_a*_d*_iN~* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* - } # (end of impropers by type) - - - # LAMMPS supports many different kinds of bonded and non-bonded - # interactions which can be selected at run time. Eventually - # we must inform LAMMPS which of them we will need. We specify - # this in the "In Init" section: - - write_once("In Init") { - units real - atom_style full - bond_style harmonic - angle_style harmonic - dihedral_style opls - improper_style cvff #("harmonic" also works but coeffs should be 2x larger) - # NOTE: in the original oplsaa.lt file the pair style was - # lj/cut/coul/long 11.0 11.0 - # but with an accompanying note stating that OPLSAA/M (2015) - # uses a different pair style, the one used here - # (as I trusted the original author) - pair_style lj/charmm/coul/long 9.0 11.0 - pair_modify mix geometric - special_bonds lj/coul 0.0 0.0 0.5 - kspace_style pppm 0.0001 - } #end of init parameters - -} diff --git a/examples/all_atom/force_field_OPLSAA/star_polymer/moltemplate_files/loplsaa.lt b/examples/all_atom/force_field_OPLSAA/star_polymer/moltemplate_files/loplsaa.lt deleted file mode 100644 index f5748c2..0000000 --- a/examples/all_atom/force_field_OPLSAA/star_polymer/moltemplate_files/loplsaa.lt +++ /dev/null @@ -1,301 +0,0 @@ -############################################################################ -## Extra OPLSAA parameters and atom types for long hydrocarbon chains from: -## LOPLS2012 Sui, Pluhackova, Böckmann, J.Chem.Theory.Comp (2012), 8(4),1459 -## LOPLS2015 Pluhackova,...,Böckmann, J.Phys.Chem.B (2015), 119(49), 15287 -## CREDIT: Sebastian Echeverri, Andrew Jewett (file format conversion) -############################################################################ -## WARNING: This file was generated by hand (see below). -## Please double-check that the properties of the atom types you have -## selected agree with the original LOPLS papers from 2012 and 2015. -## And please let me know if you see any errors. -## -Andrew 2024-12-02 -############################################################################ - - -import "oplsaa.lt" # Load the original definition of the "OPLSAA" object - - -# We will augment the definition of the "OPLSAA" force field below -# to include atom types and dihedral interactions from the 2 papers above -# (LOPLS2012, LOPLS2015). - - -OPLSAA { - - # Below we will use lammps "set" command to assign atom charges - # by atom type. https://docs.lammps.org/set.html - # (Each set command is followed by an atom type description.) - - write_once("In Charges") { - - # LOPLS(2012): - set type @atom:54L charge -0.222 # C - CT | n-CH3 C: alkanes (LOPLS,2012) - set type @atom:57L charge -0.148 # C - CT | CH2 C: alkanes (LOPLS,2012) - set type @atom:60LCH3 charge 0.074 # H - HC | CH3 H: alkanes (LOPLS,2012) - set type @atom:60LCH2 charge 0.074 # H - HC | CH2 H: alkanes (LOPLS,2012) - set type @atom:142L charge -0.16 # C - CM | alkene C (RH-C=) (LOPLS,2012) - set type @atom:144L charge 0.16 # H - HC | alkene H (H-C=) (LOPLS,2012) - set type @atom:141L charge 0.0 # C - CM | alkene C (R2-C=) (LOPLS,2012) - set type @atom:143L charge -0.23 # C - CM | alkene C (H2-C=) (LOPLS,2012) - set type @atom:227L charge 0.005 # C - CM | chloroalkene C (ClH-C=) (LOPLS,2012) - set type @atom:323L charge -0.07 # C - CM | Uracil C5 (LOPLS,2012) - set type @atom:381L charge 0.08 # C - CM | Uracil C6 (LOPLS,2012) - set type @atom:337L charge -0.06 # C - CM | Cytosine C5 (LOPLS,2012) - set type @atom:338L charge 0.1 # C - CM | Cytosine C6 (LOPLS,2012) - set type @atom:381L charge -0.06 # C - CM | CytH+ C5 (LOPLS,2012) - set type @atom:382L charge 0.1 # C - CM | CytH+ C6 (LOPLS,2012) - set type @atom:397L charge 0.18 # C - CM | F3C-C5 thymine; trifluorothymine (LOPLS,2012) - set type @atom:399L charge 0.12 # C - CM | chloroalkene C (Cl2-C=) - tentaive (LOPLS,2012) - set type @atom:517L charge -0.03 # C - CM | vinyl ether HCOR (LOPLS,2012) - set type @atom:518L charge 0.085 # C - CM | vinyl ether RCOR (LOPLS,2012) - set type @atom:708L charge -0.344 # C - CM | C in Cl..CH3..Cl- TS (LOPLS,2012) - set type @atom:1154L charge -0.25 # C - CM | allene C1 CH2 (LOPLS,2012) - set type @atom:1155L charge -0.1 # C - CM | allene C1 CHR (LOPLS,2012) - set type @atom:1156L charge 0.05 # C - CM | allene C1 CR2 (LOPLS,2012) - - # LOPLS(2015): Alcohols - set type @atom:154L charge -0.683 # O - OH | O: mono alcohols (LOPLS,2015) - set type @atom:155L charge 0.418 # H - HO | H(O): mono alcohols (LOPLS,2015) - set type @atom:227L charge -0.7 # O - OH | O: diols "Diol -OH (LOPLS,2015) - set type @atom:170L charge 0.435 # H - HO | H(O): diols (LOPLS,2015) - set type @atom:171L charge -0.73 # O - OH | O: triols (LOPLS,2015) - set type @atom:172L charge 0.465 # H - HO | H(O): triols (LOPLS,2015) - - set type @atom:777L charge 0.06 # H - HC | propylene carbonate H in CH2 - # NOTE: The @atom number for the previous atom might be wrong. - # In the old "loplsaa.lt" file, @atom:718L is a hydrogen atom described this way: - # "Aliphatic hydrogen diols and triols (LOPLS,2015)" - # But the corresponding atom in the old "oplsaa2008.lt" file was described this way: - # "Propylene Carbonate CH2" - # ...which corresponds to @atom:777 in the new "oplsaa.lt" file (from 2023). - # Anyway, please use caution if selecting this atom type. -Andrew 2024-12-02 - - - # LOPLS(2015): Esters - # For the next 3 lines, I might have selected the wrong @atom: numbers: - # Use caution if selecting these atom types. -Andrew 2024-12-02 - set type @atom:465L charge 0.75 # C - C | AA C: esters - for R on C=O, use - (LOPLS,2015) - set type @atom:466L charge -0.55 # O - O | AA =O: esters ketone params (see 280-282 from oplsaa.lt) - (LOPLS,2015) - set type @atom:467L charge -0.45 # O - OS | AA -OR: ester - (LOPLS,2015)" - } #(end of atom partial charges) - - - write_once("Data Masses") { - @atom:54L 12.011 - @atom:57L 12.011 - @atom:60LCH3 1.008 - @atom:60LCH2 1.008 - @atom:142L 12.011 - @atom:144L 1.008 - @atom:141L 12.011 - @atom:143L 12.011 - @atom:154L 15.999 - @atom:155L 1.008 - @atom:169L 15.999 - @atom:170L 1.008 - @atom:171L 15.999 - @atom:172L 1.008 - @atom:227L 12.011 - @atom:323L 12.011 - @atom:324L 12.011 - @atom:337L 12.011 - @atom:338L 12.011 - @atom:381L 12.011 - @atom:382L 12.011 - @atom:397L 12.011 - @atom:399L 12.011 - @atom:465L 12.011 - @atom:466L 15.999 - @atom:467L 15.999 - @atom:517L 12.011 - @atom:518L 12.011 - @atom:708L 12.011 - @atom:777L 1.008 - @atom:1154L 12.011 - @atom:1155L 12.011 - @atom:1156L 12.011 - } #(end of atom masses) - - - # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ---------- - # Each type of atom has a separate ID used for looking up bond parameters - # and a separate ID for looking up 3-body angle interaction parameters - # and a separate ID for looking up 4-body dihedral interaction parameters - # and a separate ID for looking up 4-body improper interaction parameters - # The complete @atom type name includes ALL of these ID numbers. There's - # no need to force the end-user to type the complete name of each atom. - # The "replace" command used below informs moltemplate that the short - # @atom names we have been using above are equivalent to the complete - # @atom names used below: - - replace{ @atom:54L @atom:54L_bCT_aCT_dCTL_iCT } - replace{ @atom:57L @atom:57L_bCT_aCT_dCTL_iCT } - replace{ @atom:60LCH3 @atom:60LCH3_bHC_aHC_dHC_iHC } - replace{ @atom:60LCH2 @atom:60LCH2_bHC_aHC_dHC_iHC } - replace{ @atom:142L @atom:142L_bCM_aCM_dCML_iCM } - replace{ @atom:144L @atom:144L_bHC_aHC_dHC_iHC } - replace{ @atom:141L @atom:141L_bCM_aCM_dCML_iCM } - replace{ @atom:143L @atom:143L_bCM_aCM_dCML_iCM } - replace{ @atom:154L @atom:154L_bOH_aOH_dOHL_iOH } - replace{ @atom:155L @atom:155L_bHO_aHO_dHOL_iHO } - replace{ @atom:169L @atom:169L_bOH_aOH_dOHL_iOH } - replace{ @atom:170L @atom:170L_bHO_aHO_dHOL_iHO } - replace{ @atom:171L @atom:171L_bOH_aOH_dOHL_iOH } - replace{ @atom:172L @atom:172L_bHO_aHO_dHOL_iHO } - replace{ @atom:227L @atom:227L_bCM_aCM_dCML_iCM } - replace{ @atom:323L @atom:323L_bCM_aCM_dCML_iCM } - replace{ @atom:324L @atom:324L_bCM_aCM_dCML_iCM } - replace{ @atom:337L @atom:337L_bCM_aCM_dCML_iCM } - replace{ @atom:338L @atom:338L_bCM_aCM_dCML_iCM } - replace{ @atom:381L @atom:381L_bCM_aCM_dCML_iCM } - replace{ @atom:382L @atom:382L_bCM_aCM_dCML_iCM } - replace{ @atom:397L @atom:397L_bCM_aCM_dCML_iCM } - replace{ @atom:399L @atom:399L_bCM_aCM_dCML_iCM } - replace{ @atom:465L @atom:465L_bC⋄_aC⋄_dC⋄L_iC⋄ } - replace{ @atom:466L @atom:466L_bO⋄_aO⋄_dO⋄L_iO⋄ } - replace{ @atom:467L @atom:467L_bOS_aOS_dOSL_iOS } - replace{ @atom:517L @atom:517L_bCM_aCM_dCML_iCM } - replace{ @atom:518L @atom:518L_bCM_aCM_dCML_iCM } - replace{ @atom:708L @atom:708L_bCM_aCM_dCML_iCM } - replace{ @atom:777L @atom:777L_bHC_aHC_dHC_iHC } - replace{ @atom:1154L @atom:1154L_bCM_aCM_dCML_iCM } - replace{ @atom:1155L @atom:1155L_bCM_aCM_dCML_iCM } - replace{ @atom:1156L @atom:1156L_bCM_aCM_dCML_iCM } - - - - - # --------------- Non-Bonded interactions: --------------------- - # https://docs.lammps.org/pair_lj_cut_coul.html - # Syntax: - # pair_coeff AtomType1 AtomType2 parameters... - - write_once("In Settings") { - pair_coeff @atom:54L_bCT_aCT_dCTL_iCT @atom:54L_bCT_aCT_dCTL_iCT 0.066 3.5 - pair_coeff @atom:57L_bCT_aCT_dCTL_iCT @atom:57L_bCT_aCT_dCTL_iCT 0.066 3.5 - pair_coeff @atom:60LCH3_bHC_aHC_dHC_iHC @atom:60LCH3_bHC_aHC_dHC_iHC 0.03 2.5 - pair_coeff @atom:60LCH2_bHC_aHC_dHC_iHC @atom:60LCH2_bHC_aHC_dHC_iHC 0.026290630975 2.5 - pair_coeff @atom:142L_bCM_aCM_dCML_iCM @atom:142L_bCM_aCM_dCML_iCM 0.076 3.55 - pair_coeff @atom:144L_bHC_aHC_dHC_iHC @atom:144L_bHC_aHC_dHC_iHC 0.03 2.42 - pair_coeff @atom:141L_bCM_aCM_dCML_iCM @atom:141L_bCM_aCM_dCML_iCM 0.076 3.55 - pair_coeff @atom:143L_bCM_aCM_dCML_iCM @atom:143L_bCM_aCM_dCML_iCM 0.076 3.55 - pair_coeff @atom:154L_bOH_aOH_dOHL_iOH @atom:154L_bOH_aOH_dOHL_iOH 0.17 3.12 - pair_coeff @atom:155L_bHO_aHO_dHOL_iHO @atom:155L_bHO_aHO_dHOL_iHO 0.0 0.0 - pair_coeff @atom:169L_bOH_aOH_dOHL_iOH @atom:169L_bOH_aOH_dOHL_iOH 0.17 3.07 - pair_coeff @atom:170L_bHO_aHO_dHOL_iHO @atom:170L_bHO_aHO_dHOL_iHO 0.0 0.0 - pair_coeff @atom:171L_bOH_aOH_dOHL_iOH @atom:171L_bOH_aOH_dOHL_iOH 0.17 3.07 - pair_coeff @atom:172L_bHO_aHO_dHOL_iHO @atom:172L_bHO_aHO_dHOL_iHO 0.0 0.0 - pair_coeff @atom:227L_bCM_aCM_dCML_iCM @atom:227L_bCM_aCM_dCML_iCM 0.076 3.55 - pair_coeff @atom:323L_bCM_aCM_dCML_iCM @atom:323L_bCM_aCM_dCML_iCM 0.08 3.5 - pair_coeff @atom:324L_bCM_aCM_dCML_iCM @atom:324L_bCM_aCM_dCML_iCM 0.08 3.5 - pair_coeff @atom:337L_bCM_aCM_dCML_iCM @atom:337L_bCM_aCM_dCML_iCM 0.08 3.5 - pair_coeff @atom:338L_bCM_aCM_dCML_iCM @atom:338L_bCM_aCM_dCML_iCM 0.08 3.5 - pair_coeff @atom:381L_bCM_aCM_dCML_iCM @atom:381L_bCM_aCM_dCML_iCM 0.08 3.5 - pair_coeff @atom:382L_bCM_aCM_dCML_iCM @atom:382L_bCM_aCM_dCML_iCM 0.08 3.5 - pair_coeff @atom:397L_bCM_aCM_dCML_iCM @atom:397L_bCM_aCM_dCML_iCM 0.08 3.5 - pair_coeff @atom:399L_bCM_aCM_dCML_iCM @atom:399L_bCM_aCM_dCML_iCM 0.076 3.55 - pair_coeff @atom:465L_bC⋄_aC⋄_dC⋄L_iC⋄ @atom:465L_bC⋄_aC⋄_dC⋄L_iC⋄ 0.105 3.1875 - pair_coeff @atom:466L_bO⋄_aO⋄_dO⋄L_iO⋄ @atom:466L_bO⋄_aO⋄_dO⋄L_iO⋄ 0.168 3.108 - pair_coeff @atom:467L_bOS_aOS_dOSL_iOS @atom:467L_bOS_aOS_dOSL_iOS 0.17 2.55 - pair_coeff @atom:517L_bCM_aCM_dCML_iCM @atom:517L_bCM_aCM_dCML_iCM 0.076 3.55 - pair_coeff @atom:518L_bCM_aCM_dCML_iCM @atom:518L_bCM_aCM_dCML_iCM 0.076 3.55 - pair_coeff @atom:708L_bCM_aCM_dCML_iCM @atom:708L_bCM_aCM_dCML_iCM 0.076 3.55 - pair_coeff @atom:777L_bHC_aHC_dHC_iHC @atom:777L_bHC_aHC_dHC_iHC 0.015 2.42 - pair_coeff @atom:1154L_bCM_aCM_dCML_iCM @atom:1154L_bCM_aCM_dCML_iCM 0.086 3.3 - pair_coeff @atom:1155L_bCM_aCM_dCML_iCM @atom:1155L_bCM_aCM_dCML_iCM 0.086 3.3 - pair_coeff @atom:1156L_bCM_aCM_dCML_iCM @atom:1156L_bCM_aCM_dCML_iCM 0.086 3.3 - } #(end of pair_coeffs) - - - - # ----------- Dihedral Interactions: ------------ - # https://docs.lammps.org/dihedral_opls.html - # Syntax: - # dihedral_coeff DihedralTypeName parameters... - - write_once("In Settings") { - dihedral_coeff @dihedral:CTL_CTL_CTL_CTL 0.6446926386 -0.2143420172 0.1782194073 0.0 - dihedral_coeff @dihedral:€€_CML_CML_€€ 0.0 12.2502629063 0.0 0.0 - dihedral_coeff @dihedral:CML_CML_CTL_CTL -0.8050121893 0.3218905354 -0.1032768881 0.0 - dihedral_coeff @dihedral:CTL_CTL_CTL_CML 0.4821902486 0.1343683078 0.1777461759 0.0 - dihedral_coeff @dihedral:HC_CT_OHL_HOL 0.00962596 -0.0145554 0.381091 0.0 - dihedral_coeff @dihedral:HC_CT_CT_OHL 0.0143774 0.033021 0.26687 0.0 - dihedral_coeff @dihedral:CT_CT_OHL_HOL -0.675785 -0.0160421 0.373199 0.0 - dihedral_coeff @dihedral:CT_CT_CT_OHL 1.31261 -0.266307 0.637867 0.0 - dihedral_coeff @dihedral:OHL_CT_CT_OHL 2.69106 -0.849706 0.725731 0.0 - dihedral_coeff @dihedral:CT_C⋄L_OSL_CT 3.11923 5.73771 0.0 0.0 - dihedral_coeff @dihedral:CT_OSL_C⋄L_O⋄L 0.0 5.73772 0.0 0.0 - dihedral_coeff @dihedral:HC_CT_C⋄L_OSL -0.00742471 0.00217734 0.111803 0.0 - dihedral_coeff @dihedral:C⋄L_OSL_CT_CT -1.7354 -1.24844 0.623897 0.0 - dihedral_coeff @dihedral:HC_CT_CT_OSL 0.0113337 0.0236209 0.429747 0.0 - dihedral_coeff @dihedral:CT_CT_C⋄L_OSL 0.884988 -0.626905 -0.493344 0.0 - dihedral_coeff @dihedral:CT_CT_C⋄L_O⋄L -0.276019 1.23685 -0.670745 0.0 - dihedral_coeff @dihedral:C⋄L_CT_CT_HC -0.0021152 0.0173542 -0.295208 0.0 - dihedral_coeff @dihedral:C⋄L_CT_CT_CT -2.30738 -0.627326 0.621951 0.0 - dihedral_coeff @dihedral:CT_CT_CT_OSL 2.25871 -1.02408 1.0071 0.0 - dihedral_coeff @dihedral:OSL_CT_CT_OSL 4.66787 -2.62698 1.3248 0.0 - dihedral_coeff @dihedral:OHL_CT_CT_OSL 5.03208 -2.37742 1.23809 0.0 - } #(end of dihedral_coeffs) - - # Rules for creating dihedral interactions according to atom type: - # DihedralTypeName AtomType1 AtomType2 AtomType3 AtomType4 - # (* = wildcard) - - write_once("Data Dihedrals By Type") { - @dihedral:CTL_CTL_CTL_CTL @atom:*_b*_a*_dCTL*_i* @atom:*_b*_a*_dCTL*_i* @atom:*_b*_a*_dCTL*_i* @atom:*_b*_a*_dCTL*_i* - @dihedral:€€_CML_CML_€€ @atom:* @atom:*_b*_a*_dCML*_i* @atom:*_b*_a*_dCML*_i* @atom:* - @dihedral:CML_CML_CTL_CTL @atom:*_b*_a*_dCML*_i* @atom:*_b*_a*_dCML*_i* @atom:*_b*_a*_dCTL*_i* @atom:*_b*_a*_dCTL*_i* - @dihedral:CTL_CTL_CTL_CML @atom:*_b*_a*_dCTL*_i* @atom:*_b*_a*_dCTL*_i* @atom:*_b*_a*_dCTL*_i* @atom:*_b*_a*_dCML*_i* - @dihedral:HC_CT_OHL_HOL @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOHL*_i* @atom:*_b*_a*_dHOL*_i* - @dihedral:HC_CT_CT_OHL @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOHL*_i* - @dihedral:CT_CT_OHL_HOL @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOHL*_i* @atom:*_b*_a*_dHOL*_i* - @dihedral:CT_CT_CT_OHL @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOHL*_i* - @dihedral:OHL_CT_CT_OHL @atom:*_b*_a*_dOHL*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOHL*_i* - @dihedral:CT_C⋄L_OSL_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC⋄L*_i* @atom:*_b*_a*_dOSL*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_OSL_C⋄L_O⋄L @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOSL*_i* @atom:*_b*_a*_dC⋄L*_i* @atom:*_b*_a*_dO⋄L*_i* - @dihedral:HC_CT_C⋄L_OSL @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC⋄L*_i* @atom:*_b*_a*_dOSL*_i* - @dihedral:C⋄L_OSL_CT_CT @atom:*_b*_a*_dC⋄L*_i* @atom:*_b*_a*_dOSL*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_CT_OSL @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOSL*_i* - @dihedral:CT_CT_C⋄L_OSL @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC⋄L*_i* @atom:*_b*_a*_dOSL*_i* - @dihedral:CT_CT_C⋄L_O⋄L @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC⋄L*_i* @atom:*_b*_a*_dO⋄L*_i* - @dihedral:C⋄L_CT_CT_HC @atom:*_b*_a*_dC⋄L*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C⋄L_CT_CT_CT @atom:*_b*_a*_dC⋄L*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_CT_OSL @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOSL*_i* - @dihedral:OSL_CT_CT_OSL @atom:*_b*_a*_dOSL*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOSL*_i* - @dihedral:OHL_CT_CT_OSL @atom:*_b*_a*_dOHL*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOSL*_i* - } #(end of dihedrals by type) - -} # OPLSAA - - - - -# OPTIONAL: -# Generate a file ("log.cite.loplsaa") containing -# a couple papers describing the LOPLS force field. - -write_once("log.cite.loplsaa") { - If you use any atom types from the "loplsaa.lt" file whose description (in - the "In Charges" section) contains "LOPLS,2012", here is the relevant paper: - Sui, Pluhackova, Böckmann, J.Chem.Theory.Comp (2012), 8(4),1459 - https://doi.org/10.1021/ct200908r - - If you use any atom types from the "loplsaa.lt" file whose description (in - the "In Charges" section) contains "LOPLS,2015", here is the relevant paper: - Pluhackova,...,Böckmann, J.Phys.Chem.B (2015), 119(49), 15287 - https://doi.org/10.1021/acs.jpcb.5b08569 -} - - -############################################################################ -## WARNING -## This file was originally created to work with the old (2008) version of -## of the "oplsaa.lt" file (now called "oplsaa2008.lt"). -## To make it work with the latest version of "oplsaa.lt" (from 2023), -## I looked up every atom type from the previous version of "loplsaa.lt" -## (now called "loplsaa2008.lt"), and tried to find the corresponding atom type -## in the new "oplsaa.lt" file. For most atoms, it was easy to guess, -## but there were a few atoms I was not certain about (which I indicated). -## Since I did this manually, it's possible that mistakes were made. -## Please be careful using this file. -Andrew 2024-12-02 -############################################################################ \ No newline at end of file diff --git a/examples/all_atom/force_field_OPLSAA/star_polymer/moltemplate_files/oplsaa.lt b/examples/all_atom/force_field_OPLSAA/star_polymer/moltemplate_files/oplsaa.lt deleted file mode 100644 index 2fb0f19..0000000 --- a/examples/all_atom/force_field_OPLSAA/star_polymer/moltemplate_files/oplsaa.lt +++ /dev/null @@ -1,10381 +0,0 @@ -# This file was generated automatically using: -# oplsaa2lt.py --name OPLSAA --out oplsaa.lt --par ../oplsaa2023_original_format/Jorgensen_et_al-2023-The_Journal_of_Physical_Chemistry_B.sup-2.par --sb ../oplsaa2023_original_format/Jorgensen_et_al-2023-The_Journal_of_Physical_Chemistry_B.sup-3.sb - -# This file contains OPLSAA parameters and rules for creating angle, dihedral, -# and improper interactions according to OPLSAA conventions. -# (By default, this information in this file comes from this paper: -# https://pubs.acs.org/doi/suppl/10.1021/acs.jpcb.3c06602 -# However that might not be true if custom "oplsaa.par" and "oplsaa.sb" -# files were used when generating this file.) -# -# USAGE: You can create molecules using this force-field this way: -# -# import "oplsaa.lt" -# -# MyMolecule inherits OPLSAA { -# # atom-id mol-id atom-type charge X Y Z -# write('Data Atoms') { -# $atom:c1 $mol @atom:143 0.00 -0.6695 0.00000 0.000 -# $atom:h11 $mol @atom:144 0.00 -1.23422 -0.85446 0.000 -# : -# } -# } -# -# The atom charge in your molecule definition are ignored here and can be set -# to 0.0. (Charges will be assigned later according to the force field rules.) -# Responsibility for choosing the atom types (eg "@atom:143", "@atom:144") falls -# on the user. You must select the type of each atom in the molecule carefully -# by looking at the description in the "In Charges" section of this file -# (see below), and looking for a reasonable match. If your simulation is -# non-neutral, or moltemplate complains that you have missing bond, angle, or -# dihedral types, this means at least one of your atom types is incorrect. - - -OPLSAA { - - # Below we will use lammps "set" command to assign atom charges - # by atom type. https://docs.lammps.org/set.html - - # NOTE1: the commented blocks that you'll find are copied as found in the - # original FF-file, so they don't respect the format/syntax used here - # (I thought some of them could be useful anyway, so I kept them here) - - # NOTE2: I tried to maintain the same two-letter 'general' types as from - # the original FF file. However, some changes had to be made to comply - # to the inner functioning of moltemplate. Such changes were: - # - # C: --> C° - # C$ --> C^ - # N$ --> N^ - # O$ --> O^ - # C# --> C| - # N* --> N§ - # C(O) --> C⟮ - - # NOTE3: The original FF file had types for different water models, - # but it was missing the relevant bonded interactions; therefore, I - # skipped the water types from the original FF, and hardcoded some simple - # water models, with the relevant bonded parameters - - # NOTE4: Water TIP*/SPC* models parameters are taken from LAMMPS doc, - # the user is invited to read the proper sections in the LAMMPS user manual - # to properly understand how to setup a simulation with the desided model. - # As for OPC, it seems it could be implemented in LAMMPS similarly to the - # TIP4P model (where OM distance should be 0.1594 angstrom). - - - write_once("In Charges") { - set type @atom:1 charge 0.000 # H - H~ | Types 1-18, 35, 53 give generic L-J - set type @atom:2 charge 0.000 # He - He | parameters for QM/MM calculations. - set type @atom:3 charge 0.000 # Li - Li | LJ params for H on heteroatom are set - set type @atom:4 charge 0.000 # Be - Be | to zero by BOSS. - set type @atom:5 charge 0.000 # B - B~ | - set type @atom:6 charge 0.000 # C - C~ | - set type @atom:7 charge 0.000 # N - N~ | - set type @atom:8 charge 0.000 # O - O~ | - set type @atom:9 charge 0.000 # F - F~ | - set type @atom:10 charge 0.000 # Ne - Ne | - set type @atom:11 charge 0.000 # Na - Na | - set type @atom:12 charge 0.000 # Mg - Mg | - set type @atom:13 charge 0.000 # Al - Al | - set type @atom:14 charge 0.000 # Si - Si | - set type @atom:15 charge 0.000 # P - P~ | - set type @atom:16 charge 0.000 # S - S~ | - set type @atom:17 charge 0.000 # Cl - Cl | - set type @atom:18 charge 0.000 # Ar - Ar | - set type @atom:20 charge 0.000 # Ne - Ne | 2-A probe - set type @atom:35 charge 0.000 # Br - Br | - set type @atom:53 charge 0.000 # I - I~ | - # - # This file contains the non-bonded and torsional parameters that have been - # published for the OPLS-AA force field and other unpublished parameters. - # W. L. Jorgensen, D. S. Maxwell, and J. Tirado-Rives, - # J. Am. Chem. Soc. 118, 11225-11236 (1996). - # - # New Alkane Parameters - OPLS/2020 - also see 711-716 - # Ghahremanpour, M.; Tirado-Rives, J.; Jorgensen, W. L. - # J. Phys. Chem. B 2022, 126, 5896-5907. - set type @atom:54 charge -0.180 # C - CT | n-CH3 all-atom C: alkanes - set type @atom:55 charge -0.180 # C - CT | iso-CH3 all-atom C: alkanes - set type @atom:56 charge -0.180 # C - CT | neo-CH3 all-atom C: alkanes - set type @atom:57 charge -0.120 # C - CT | CH2 all-atom C: alkanes - set type @atom:58 charge -0.060 # C - CT | CH all-atom C: alkanes - set type @atom:59 charge 0.00 # C - CT | C all-atom C: alkanes - set type @atom:60 charge 0.060 # H - HC | H all-atom H: alkanes - set type @atom:61 charge -0.065 # C - CT | all-atom C: CH3, toluene - set type @atom:62 charge -0.005 # C - CT | all-atom C: CH2, ethyl benzene - set type @atom:63 charge 0.055 # C - CT | all-atom C: CH, i-propyl benzene - set type @atom:64 charge 0.115 # C - CT | all-atom C: C, t-butyl benzene - # Types 66-134 include UA parameters for - # stored solvent models for BOSS and - # should not be removed. - set type @atom:66 charge 0.0 # C - C4 | CH4 66-77: JACS,106,6638 (1984) - set type @atom:67 charge 0.0 # C - C3 | CH3 (C1) ETHANE - set type @atom:68 charge 0.0 # C - C3 | CH3 (C2) N-ALKANES - set type @atom:69 charge 0.0 # C - C3 | CH3 (C3) ISOBUTANE - set type @atom:70 charge 0.0 # C - C3 | CH3 (C4) NEOPENTANE - set type @atom:71 charge 0.0 # C - C2 | CH2 (SP3) ALKANES - set type @atom:72 charge 0.0 # C - C9 | CH2 (SP2) 1-ALKENES - set type @atom:73 charge 0.0 # C - CH | CH (SP3) ISOBUTANE - set type @atom:74 charge 0.0 # C - C8 | CH (SP2) 2-ALKENES - set type @atom:75 charge 0.0 # C - CD | CH (AROM) BENZENOID united atom - set type @atom:76 charge 0.0 # C - CT | C (SP3) NEOPENTANE - set type @atom:77 charge 0.0 # C - C7 | C (SP2) ISOBUTENE - set type @atom:78 charge -0.700 # O - OH | O ALCOHOLS JPC,90,1276 (1986) - set type @atom:79 charge 0.435 # H - HO | H(O) ALCOHOLS " - set type @atom:80 charge 0.265 # C - C3 | CH3 IN METHANOL " - set type @atom:81 charge 0.265 # C - C2 | CH2 IN ETHANOL " - set type @atom:82 charge -0.470 # S - SH | S IN H2S JPC,90,6379 (1986) - set type @atom:83 charge -0.450 # S - SH | S IN RSH " - set type @atom:84 charge -0.470 # S - S~ | S IN RSR " - set type @atom:85 charge -0.300 # S - S~ | S IN RSSR " - set type @atom:86 charge 0.235 # H - HS | H IN H2S " - set type @atom:87 charge 0.270 # H - HS | H(S) IN RSH " - set type @atom:88 charge 0.180 # C - C3 | CH3 IN CH3SH " - set type @atom:89 charge 0.180 # C - C2 | CH2 IN CH3CH2SH " - set type @atom:90 charge 0.235 # C - C3 | CH3 IN CH3SR " - set type @atom:91 charge 0.235 # C - C2 | CH2 IN RCH2SR " - set type @atom:92 charge 0.300 # C - C3 | CH3 IN CH3SSR " - set type @atom:93 charge 0.300 # C - C2 | CH2 IN RCH2SSR " - set type @atom:94 charge -0.430 # N - NZ | N IN CH3CN Mol.Phys.,63,547 (1988) - set type @atom:95 charge 0.280 # C - CZ | C IN CH3CN " - set type @atom:96 charge 0.150 # C - C3 | CH3 IN CH3CN united atom " - set type @atom:100 charge 0.0 # DM - DM | DUMMY ATOM - set type @atom:101 charge 0.000 # He - He | Helium - " " - set type @atom:102 charge 0.0 # Ne - Ne | Neon - Hirschfelder (Wiley,1954) - set type @atom:103 charge 0.000 # Ar - Ar | Ar - Verlet & Weis, - set type @atom:104 charge 0.000 # Kr - Kr | Kr - Mol.Phys.,24,1013 (1972) - set type @atom:105 charge 0.000 # Xe - Xe | Xe - " - set type @atom:106 charge 0.265 # C - CH | CH (SP3) ISOPROPANOL - set type @atom:107 charge 0.265 # C - CT | C (SP3) T-BUTANOL - set type @atom:108 charge -0.50 # O - OS | ETHER O JCC,11,958 (1990) UA - set type @atom:109 charge 0.25 # C - C3 | ETHER CH3 (-O) " - set type @atom:110 charge 0.25 # C - C2 | ETHER CH2 (-O) " - set type @atom:118 charge 0.500 # C - C2 | CH2 Methylenechloride C-Cl=1.772 - set type @atom:119 charge -0.250 # Cl - Cl | Cl Methylenechloride ClCCl = 111.8 - set type @atom:120 charge 0.420 # C - CH | CH Chloroform JPC,94,1683 (1990) - set type @atom:121 charge -0.140 # Cl - Cl | Cl Chloroform C-Cl=1.758 ClCCl = 111.3 - set type @atom:122 charge 0.248 # C - CT | C CCl4 - set type @atom:123 charge -0.062 # Cl - Cl | Cl CCl4 - set type @atom:124 charge 0.139 # S - SZ | DMSO UA unpublished - set type @atom:125 charge -0.459 # O - OY | DMSO - set type @atom:126 charge 0.160 # C - C3 | DMSO - set type @atom:127 charge -1.020 # N - NT | Ammonia - OPLS-AA - set type @atom:128 charge 0.340 # H - H~ | Ammonia - set type @atom:129 charge -0.500 # O - O~ | O in DMF - united atom - set type @atom:130 charge -0.570 # N - N~ | N in DMF - united atom - set type @atom:131 charge 0.500 # C - C~ | C in C=O for UA formamide, DMF. - set type @atom:132 charge 0.285 # C - C3 | CH3 in HCON(CH3)2 DMF - # ALL-ATOM PARAMETERS below here - # 135 - 140 are old OPLS-AA alkane parameters - set type @atom:135 charge -0.18 # C - CT | CH3 all-atom C: alkanes - set type @atom:136 charge -0.12 # C - CT | CH2 all-atom C: alkanes - set type @atom:137 charge -0.06 # C - CT | CH all-atom C: alkanes - set type @atom:138 charge -0.24 # C - CT | CH4 all-atom C: methane mod 1/2020 - set type @atom:139 charge 0.00 # C - CT | C all-atom C: alkanes - set type @atom:140 charge 0.06 # H - HC | H all-atom H: alkanes - set type @atom:141 charge 0.000 # C - CM | alkene C (R2-C=) all atom - set type @atom:142 charge -0.115 # C - CM | alkene C (RH-C=) all atom - set type @atom:143 charge -0.230 # C - CM | alkene C (H2-C=) all atom - set type @atom:144 charge 0.115 # H - HC | alkene H (H-C=) all atom - # 145 06 CA -0.115 3.550 0.070 Benzene C - 12 site JACS,112,4768-90 - set type @atom:145 charge -0.115 # C - CA | Benzene C - 12 site OPLS/2020 - set type @atom:146 charge 0.115 # H - HA | Benzene H - 12 site " - set type @atom:147 charge 0.000 # C - CB | Naphthalene fusion C (C9) - set type @atom:148 charge -0.065 # C - CT | all-atom C: CH3, toluene - set type @atom:149 charge -0.005 # C - CT | all-atom C: CH2, ethyl benzene - set type @atom:150 charge -0.115 # C - C= | diene =CH-CH=; see 178 also - set type @atom:151 charge -0.200 # Cl - Cl | Cl in alkyl chlorides JPCB 16264 (2004) - set type @atom:152 charge -0.006 # C - CT | RCH2Cl " " - set type @atom:153 charge 0.103 # H - HC | H in RCH2Cl - set type @atom:154 charge -0.683 # O - OH | all-atom O: mono alcohols - set type @atom:155 charge 0.418 # H - HO | all-atom H(O): mono alcohols - set type @atom:156 charge 0.040 # H - HC | all-atom H(C): methanol - set type @atom:157 charge 0.145 # C - CT | all-atom C: CH3 & CH2, prim. alcohols - set type @atom:158 charge 0.205 # C - CT | all-atom C: CH, sec. alcohols - set type @atom:159 charge 0.232 # C - CT | all-atom C: C, tert. alcohols OPLS/2020 - set type @atom:160 charge -0.650 # O - OH | all-atom O: mono tert. alcohols OPLS/2020 - set type @atom:165 charge 0.000 # C - CA | Cipso in styrene - set type @atom:166 charge 0.100 # C - CA | C(OH) phenol Use with all - set type @atom:167 charge -0.530 # O - OH | O phenol atom C, H - set type @atom:168 charge 0.430 # H - HO | H phenol 145 & 146 - set type @atom:169 charge -0.700 # O - OH | O: diols - set type @atom:170 charge 0.435 # H - HO | H(O): diols - set type @atom:171 charge -0.730 # O - OH | O: triols - set type @atom:172 charge 0.465 # H - HO | H(O): triols - set type @atom:173 charge 0.145 # C - CT | C(H2OH): diols, triols - set type @atom:174 charge 0.205 # C - CT | C(HROH): " - set type @atom:175 charge 0.265 # C - CT | C(R2OH): " - set type @atom:176 charge 0.060 # H - HC | H(CXOH): " OPLS/2020 - set type @atom:177 charge -0.170 # O - OS | diphenyl ether OPLS/2020 - set type @atom:178 charge 0.000 # C - C= | diene =CR-RC=; see 150 also - set type @atom:179 charge -0.285 # O - OS | O: anisole OPLS/2020 - set type @atom:180 charge -0.400 # O - OS | O: dialkyl ether OPLS/2020 - set type @atom:181 charge 0.110 # C - CT | C(H3OR): methyl ether - set type @atom:182 charge 0.140 # C - CT | C(H2OR): ethyl ether - set type @atom:183 charge 0.170 # C - CT | C(HOR): i-Pr ether - set type @atom:184 charge 0.200 # C - CT | C(OR): t-Bu ether - set type @atom:185 charge 0.030 # H - HC | H(COR): alpha H ether OPLS/2020 see 794 - set type @atom:186 charge -0.330 # O - OS | O: acetal/hemiacetal ether O OPLS/2020 - set type @atom:187 charge -0.700 # O - OH | O(H): hemiacetal - set type @atom:188 charge 0.435 # H - HO | H(O): hemiacetal - set type @atom:189 charge 0.060 # C - CO | C(H2O2): acetal OCH2O - set type @atom:190 charge 0.100 # H - HC | H(CHO2): acetal OCH2O - set type @atom:191 charge 0.195 # C - CO | C(H2O2): hemiacetal OCH2OH - set type @atom:192 charge 0.100 # H - HC | H(CHO2): hemiacetal OCH2OH - set type @atom:193 charge 0.160 # C - CO | C(HCO2): acetal OCHRO - set type @atom:194 charge 0.100 # H - HC | H(CHO2): acetal OCHRO - set type @atom:195 charge 0.295 # C - CO | C(HCO2): hemiacetal OCHROH - set type @atom:196 charge 0.100 # H - HC | H(C2O2): hemiacetal OCHROH - set type @atom:197 charge 0.260 # C - CO | C(C2O2): acetal OCRRO - set type @atom:198 charge 0.395 # C - CO | C(C2O2): hemiacetal OCRROH - set type @atom:199 charge 0.085 # C - CA | C(OMe) anisole OPLS/2020 - set type @atom:200 charge -0.335 # S - SH | all-atom S: OPLS-AA/L (JPC B 2001, 105, 6474) - set type @atom:201 charge -0.470 # S - SH | S IN H2S JPC,90,6379 (1986) - set type @atom:202 charge -0.335 # S - S~ | all-atom S: sulfides OPLS-AA/L - set type @atom:203 charge -0.2175 # S - S~ | all-atom S: disulfides OPLS-AA/L - set type @atom:204 charge 0.155 # H - HS | all-atom H(S): thiols (mod 11/99) - set type @atom:205 charge 0.235 # H - HS | H IN H2S JPC,90,6379 (1986) - set type @atom:206 charge 0.060 # C - CT | all-atom C: CH2, thiols - set type @atom:207 charge 0.120 # C - CT | all-atom C: CH, thiols - set type @atom:208 charge 0.180 # C - CT | all-atom C: C, thiols - set type @atom:209 charge -0.0125 # C - CT | all-atom C: CH3, sulfides OPLS-AA/L - set type @atom:210 charge 0.0475 # C - CT | all-atom C: CH2, sulfides OPLS-AA/L - set type @atom:211 charge 0.1175 # C - CT | all-atom C: CH, sulfides OPLS-AA/L - set type @atom:212 charge 0.1675 # C - CT | all-atom C: C, sulfides OPLS-AA/L - set type @atom:213 charge 0.0375 # C - CT | all-atom C: CH3, disulfides - set type @atom:214 charge 0.0975 # C - CT | all-atom C: CH2, disulfides - set type @atom:215 charge 0.1575 # C - CT | all-atom C: CH, disulfides - set type @atom:216 charge 0.2175 # C - CT | all-atom C: C, disulfides - set type @atom:217 charge 0.000 # C - CT | all-atom C: CH3, methanethiol - set type @atom:218 charge 0.200 # C - CT | C in CH2OH - benzyl alcohols - set type @atom:219 charge 0.260 # C - CT | C in CHROH - benzyl alcohols - set type @atom:220 charge 0.320 # C - CT | C in CR2OH - benzyl alcohols - set type @atom:221 charge -0.055 # C - CA | C(CH2OH) - benzyl alcohols, nitriles - set type @atom:222 charge -0.320 # S - S~ | S in thioanisoles OPLS-AA/L - set type @atom:223 charge 0.080 # C - CT | C in RCH2NH2 and Gly CA (See 900 for amines) - set type @atom:224 charge 0.140 # C - CT | C in R2CHNH2 and Ala CA - set type @atom:225 charge 0.200 # C - CT | C in R3CNH2 and Aib CA - set type @atom:226 charge -0.120 # Cl - Cl | chloroalkene Cl (ClH-C=) - see also 398 - set type @atom:227 charge 0.005 # C - CM | chloroalkene C (ClH-C=) - set type @atom:228 charge 0.1025 # C - CA | C(SMe) thioanisole - set type @atom:229 charge 0.140 # C - CT | C on N: secondary N-CHR2 amide - set type @atom:230 charge 0.200 # C - CT | C on N: secondary N-CR3 amide - set type @atom:231 charge 0.700 # C - C~ | C: C=O in benzophenone - set type @atom:232 charge 0.565 # C - C~ | C: C=O in benzaldehyde - set type @atom:233 charge 0.585 # C - C~ | C: C=O in acetophenone - set type @atom:234 charge 0.615 # C - C~ | C: C=O in benzamide - set type @atom:235 charge 0.500 # C - C~ | C: C=O in amide. Acyl R in amides - set type @atom:236 charge -0.500 # O - O~ | O: C=O in amide. is neutral - use - set type @atom:237 charge -0.760 # N - N~ | N: primary amide. alkane parameters. - set type @atom:238 charge -0.500 # N - N~ | N: secondary amide 279 for formyl H. - set type @atom:239 charge -0.140 # N - N~ | N: tertiary amide NEW TERT AMIDE PARAMETERS: - set type @atom:240 charge 0.380 # H - H~ | H on N: primary amide see 1035-1045 - set type @atom:241 charge 0.300 # H - H~ | H on N: secondary amide - set type @atom:242 charge 0.020 # C - CT | C on N: secondary N-Me amide - set type @atom:243 charge -0.110 # C - CT | C on N: tertiary N-Me amide - set type @atom:244 charge 0.080 # C - CT | C on N: secondary N-CH2R amide - set type @atom:245 charge -0.050 # C - CT | C on N: tertiary N-CH2R amide (Pro Cdelta) - set type @atom:246 charge 0.010 # C - CT | C on N: tertiary N-CHR2 amide (Pro Calpha) - set type @atom:247 charge 0.142 # C - C~ | C in O=C(NH2)2 Urea - set type @atom:248 charge -0.390 # O - O~ | O in O=C(NH2)2 Urea Isr. J. Chem - set type @atom:249 charge -0.542 # N - N~ | N in O=C(NH2)2 Urea 33, 323 (93) - set type @atom:250 charge 0.333 # H - H~ | H in O=C(NH2)2 Urea - set type @atom:251 charge -0.490 # N - N~ | N in imide - set type @atom:252 charge 0.420 # C - C~ | C(=O) in imide - set type @atom:253 charge -0.420 # O - O~ | O in imide - set type @atom:254 charge 0.370 # H - H~ | H(N) in imide - set type @atom:255 charge 0.060 # H - HC | H(C) in formimide - set type @atom:256 charge -0.120 # C - CT | C in CH3 imide - set type @atom:257 charge -0.060 # C - CT | C in RCH2 imide - set type @atom:258 charge 0.000 # C - CT | C in R2CH imide - set type @atom:259 charge 0.060 # C - CT | C in R3C imide - set type @atom:260 charge 0.035 # C - CA | C(CN) benzonitrile cyano - set type @atom:261 charge 0.395 # C - CZ | C(N) benzonitrile - set type @atom:262 charge -0.430 # N - NZ | N benzonitrile - set type @atom:263 charge 0.180 # C - CA | C(Cl) chlorobenzene - set type @atom:264 charge -0.180 # Cl - Cl | Cl chlorobenzene - set type @atom:265 charge -0.385 # N - N~ | N: N-phenylacetamide - set type @atom:266 charge 0.085 # C - CA | ipso C in N-phenylacetamide - set type @atom:267 charge 0.520 # C - C~ | Co in CCOOH carboxylic acid - set type @atom:268 charge -0.530 # O - OH | Oh in CCOOH R in RCOOH is - set type @atom:269 charge -0.440 # O - O~ | Oc in CCOOH neutral; use 135-140 - set type @atom:270 charge 0.450 # H - HO | H in CCOOH - set type @atom:271 charge 0.700 # C - C~ | C in COO- carboxylate - set type @atom:272 charge -0.800 # O - O2 | O: O in COO- carboxylate - set type @atom:273 charge -0.280 # C - CT | C: CH3, carboxylate ion - set type @atom:274 charge -0.220 # C - CT | C: CH2, carboxylate ion - set type @atom:275 charge -0.160 # C - CT | C: CH, carboxylate ion - set type @atom:276 charge -0.100 # C - CT | C: C, carboxylate ion - set type @atom:277 charge 0.450 # C - C~ | AA C: aldehyde & acyl halide - for C-alpha use - set type @atom:278 charge -0.450 # O - O~ | AA O: aldehyde & acyl halide - 135-139 - set type @atom:279 charge 0.000 # H - HC | AA H-alpha in aldehyde & formamide - set type @atom:280 charge 0.470 # C - C~ | AA C: ketone - for C-alpha use - set type @atom:281 charge -0.470 # O - O~ | AA O: ketone - 135-139 - set type @atom:282 charge 0.060 # H - HC | AA H on C-alpha in ketone & aldehyde & acyl halide - set type @atom:283 charge 0.040 # C - CT | AA C-alpha on C-terminal ALA - set type @atom:284 charge -0.020 # C - CT | AA C-alpha on C-terminal GLY - set type @atom:285 charge -0.090 # C - CT | AA C-alpha on C-terminal PRO - set type @atom:286 charge -0.40 # N - N3 | N (NH4+) JPC,90,2174 (1986) N3 sigma and eps changed 5/ - set type @atom:287 charge -0.30 # N - N3 | N (RNH3+) " - set type @atom:288 charge 0.00 # N - N3 | N (R4N+) " Ammonium Ions - set type @atom:289 charge 0.35 # H - H3 | H (NH4+) " see also 940-945, - set type @atom:290 charge 0.33 # H - H3 | H (RNH3+) " 1120-1130, 309-310 - set type @atom:291 charge 0.130 # C - CT | C in CH3NH3+ - set type @atom:292 charge 0.190 # C - CT | C in RCH2NH3+ & CA in N-term Gly - set type @atom:293 charge 0.250 # C - CT | C in R2CHNH3+ & CA in N-term Ala, etc. - set type @atom:294 charge 0.310 # C - CT | C in R3CNH3+ - set type @atom:295 charge 0.230 # C - CT | AA:C-alpha in N-term PRO - set type @atom:296 charge 0.170 # C - CT | AA:C-delta in N-term PRO - set type @atom:297 charge 0.110 # C - CT | CT in CH3NH2+R - set type @atom:298 charge 0.090 # C - CT | AA C-alpha in Gly zwitterion - set type @atom:299 charge 0.150 # C - CT | AA C-alpha in Ala zwitterion - set type @atom:300 charge -0.800 # N - N2 | N: guanidinium NH2 - set type @atom:301 charge 0.460 # H - H3 | H: guanidinium NH2 - set type @atom:302 charge 0.640 # C - CA | C: guanidinium C+ - set type @atom:303 charge -0.700 # N - N2 | N: guanidinium NHR - set type @atom:304 charge 0.440 # H - H3 | H: guanidinium NHR - set type @atom:305 charge 0.200 # C - CT | C: CH3, methylguanidinium - set type @atom:306 charge -0.110 # C - CT | C: CH3, ethylguanidinium - set type @atom:307 charge 0.190 # C - CT | C: CH2(D), ARG, ethylguanidinium - set type @atom:308 charge -0.050 # C - CT | C: CH2(G), ARG - set type @atom:309 charge -0.20 # N - N3 | N (R2NH2+) - set type @atom:310 charge 0.31 # H - H3 | H (R2NH2+) - set type @atom:311 charge -0.46 # N - NC | DAP N1 Diamino- - set type @atom:312 charge 0.36 # C - CA | DAP C2 pyridine - set type @atom:313 charge -0.85 # N - N2 | DAP N-amine - set type @atom:314 charge 0.37 # H - H~ | DAP H-amine - set type @atom:315 charge -0.15 # C - CA | DAP C3 - set type @atom:316 charge 0.10 # H - HA | DAP H3 - set type @atom:317 charge -0.04 # C - CA | DAP C4 - set type @atom:318 charge 0.10 # H - HA | DAP H4 - set type @atom:319 charge -0.60 # N - NA | Uracil N1 -use 938 for nucleoside - set type @atom:320 charge 0.50 # C - C~ | Uracil C2 - set type @atom:321 charge -0.51 # N - NA | Uracil N3 - set type @atom:322 charge 0.45 # C - C~ | Uracil C4 - set type @atom:323 charge -0.07 # C - CM | Uracil C5 - set type @atom:324 charge 0.08 # C - CM | Uracil C6 - set type @atom:325 charge 0.41 # H - H~ | Uracil H-N1 - set type @atom:326 charge -0.40 # O - O~ | Uracil O-C2 - set type @atom:327 charge 0.36 # H - H~ | Uracil H-N3 - set type @atom:328 charge -0.42 # O - O~ | Uracil O-C4 - set type @atom:329 charge 0.10 # H - HC | Uracil H-C5 - set type @atom:330 charge 0.10 # H - HC | Uracil H-C6 Thymine - set type @atom:331 charge -0.14 # C - CT | Thymine C-C5 - set type @atom:332 charge 0.08 # H - HC | Thymine H-CC5 - set type @atom:333 charge -0.56 # N - NA | Cytosine N1 -use 937 for nucleoside - set type @atom:334 charge 0.55 # C - C~ | Cytosine C2 - set type @atom:335 charge -0.54 # N - NC | Cytosine N3 - set type @atom:336 charge 0.46 # C - CA | Cytosine C4 Nucleotide base - set type @atom:337 charge -0.06 # C - CM | Cytosine C5 parameters: - set type @atom:338 charge 0.10 # C - CM | Cytosine C6 JACS,113,2810(1991) - set type @atom:339 charge 0.38 # H - H~ | Cytosine H-N1 - set type @atom:340 charge -0.48 # O - O~ | Cytosine O-C2 - set type @atom:341 charge -0.79 # N - N2 | Cytosine N-C4 - set type @atom:342 charge 0.385 # H - H~ | Cytosine H-NC4/N3 - set type @atom:343 charge 0.355 # H - H~ | Cytosine H-NC4/C5 - set type @atom:344 charge 0.10 # H - HC | Cytosine H-C5 - set type @atom:345 charge 0.10 # H - HA | Cytosine H-C6 - set type @atom:346 charge -0.53 # N - NC | Adenine N1 - set type @atom:347 charge 0.22 # C - CQ | Adenine C2 - set type @atom:348 charge -0.55 # N - NC | Adenine N3 - set type @atom:349 charge 0.38 # C - CB | Adenine C4 - set type @atom:350 charge 0.15 # C - CB | Adenine C5 - set type @atom:351 charge 0.44 # C - CA | Adenine C6 - set type @atom:352 charge -0.49 # N - NB | Adenine N7 Guanine - set type @atom:353 charge 0.20 # C - CR | Adenine C8 Guanine - set type @atom:354 charge -0.50 # N - NA | Adenine N9 Guanine -use 936 for - set type @atom:355 charge 0.20 # H - HA | Adenine H-C2 nucleoside - set type @atom:356 charge -0.81 # N - N2 | Adenine N-C6 - set type @atom:357 charge 0.385 # H - H~ | Adenine H-NC6/N1 - set type @atom:358 charge 0.355 # H - H~ | Adenine H-NC6/C5 - set type @atom:359 charge 0.20 # H - HA | Adenine H-C8 Guanine - set type @atom:360 charge 0.35 # H - H~ | Adenine H-N9 Guanine - set type @atom:361 charge -0.56 # N - NA | Guanine N1 - set type @atom:362 charge 0.46 # C - CA | Guanine C2 - set type @atom:363 charge -0.51 # N - NC | Guanine N3 - set type @atom:364 charge 0.34 # C - CB | Guanine C4 - set type @atom:365 charge 0.12 # C - CB | Guanine C5 - set type @atom:366 charge 0.52 # C - C~ | Guanine C6 - set type @atom:367 charge 0.38 # H - H~ | Guanine H-N1 - set type @atom:368 charge -0.80 # N - N2 | Guanine N-C2 - set type @atom:369 charge 0.40 # H - H~ | Guanine H-NC2 - set type @atom:370 charge -0.51 # O - O~ | Guanine O-C6 - set type @atom:371 charge -0.01 # C - CT | 9-Me A or G C-N9 - set type @atom:372 charge 0.12 # H - HC | 9-Me A or G H-CN9 - set type @atom:373 charge -0.01 # C - CT | 1-Me U or T C-N1 - set type @atom:374 charge 0.14 # H - HC | 1-Me U or T H-CN1 - set type @atom:375 charge -0.01 # C - CT | 1-Me Cytosine C-N1 - set type @atom:376 charge 0.13 # H - HC | 1-Me Cytosine H-CN1 - set type @atom:377 charge -0.64 # N - NA | CytH+ N1 Use AT = N* for nucleoside. - set type @atom:378 charge 0.65 # C - C~ | CytH+ C2 - set type @atom:379 charge -0.74 # N - NA | CytH+ N3 Protonated cytosine. - set type @atom:380 charge 0.66 # C - CA | CytH+ C4 - set type @atom:381 charge -0.06 # C - CM | CytH+ C5 - set type @atom:382 charge 0.10 # C - CM | CytH+ C6 - set type @atom:383 charge 0.49 # H - H~ | CytH+ H-N1 - set type @atom:384 charge -0.30 # O - O~ | CytH+ O-C2 - set type @atom:385 charge 0.48 # H - H~ | CytH+ H-N3 - set type @atom:386 charge -0.81 # N - N2 | CytH+ N-C4 - set type @atom:387 charge 0.46 # H - H~ | CytH+ H-NC4/N3 - set type @atom:388 charge 0.43 # H - H~ | CytH+ H-NC4/C5 - set type @atom:389 charge 0.14 # H - HA | CytH+ H-C5 - set type @atom:390 charge 0.14 # H - HA | CytH+ H-C6 - set type @atom:391 charge 0.01 # C - CT | 1-Me CytH+ C-N1 - set type @atom:392 charge 0.16 # H - HC | 1-Me CytH+ H-CN1 - set type @atom:393 charge 0.780 # P - P~ | P dimethylphosphate anion - set type @atom:394 charge -0.660 # O - O2 | O(=) " OPLS UA - set type @atom:395 charge -0.430 # O - OS | O " see 440 - set type @atom:396 charge 0.020 # C - CT | C in CH3 " for AA - set type @atom:397 charge 0.18 # C - CM | F3C-C5 thymine; trifluorothymine - set type @atom:398 charge -0.060 # Cl - Cl | chloroalkene Cl (Cl2-C=) - tentative - set type @atom:399 charge 0.120 # C - CM | chloroalkene C (Cl2-C=) - tentaive - # - set type @atom:400 charge -1.0 # F - F~ | F- - set type @atom:401 charge -1.0 # Cl - Cl | Cl- - set type @atom:402 charge -1.0 # Br - Br | Br- - set type @atom:403 charge -1.0 # I - I~ | I- 400-410 new OPLS: - set type @atom:405 charge 1.0 # N - N3 | NH4+ K Jensen - set type @atom:406 charge 1.0 # Li - Li | Li+ JCTC 2, 1499 (2006) - set type @atom:407 charge 1.0 # Na - Na | Na+ - set type @atom:408 charge 1.0 # K - K~ | K+ - set type @atom:409 charge 1.0 # Rb - Rb | Rb+ - set type @atom:410 charge 1.0 # Cs - Cs | Cs+ - # Old ion parameters: - # 400 09 F -1.0 2.73295 0.72000 F- JACS 106, 903 (1984) - # 401 17 Cl -1.0 4.41724 0.11779 Cl- JACS 106, 903 (1984) - # 402 35 Br -1.0 4.62376 0.09000 Br- JACS 107, 7793(1985) - # 403 53 I -1.0 5.40000 0.07000 I- JACS 120, 5104(1998) - # 404 03 Li 1.0 1.25992 6.25000 Li+ JACS 106, 903 (1984) - # 405 11 Na 1.0 1.89744 1.60714 Na+ JACS 106, 903 (1984) - # 406 03 Li 1.00 2.126452 0.018279 Li+ - # 407 11 Na 1.00 3.330445 0.002772 Na+ Aqvist's cation - # 408 19 K 1.00 4.934628 0.000328 K+ parameters: - # 409 37 Rb 1.00 5.621773 0.000171 Rb+ JPC,94, 8021 (90) - # 410 55 Cs 1.00 6.715999 0.000081 Cs+ - set type @atom:411 charge 2.00 # Mg - Mg | Mg++ - set type @atom:412 charge 2.00 # Ca - Ca | Ca++ - set type @atom:413 charge 2.00 # Sr - Sr | Sr++ - set type @atom:414 charge 2.00 # Ba - Ba | Ba++ - # - set type @atom:415 charge -0.40 # C - C3 | C in CH3S- thiolate - set type @atom:416 charge 0.10 # H - HC | H in CH3S- - set type @atom:417 charge -0.90 # S - SH | S in CH3S- - set type @atom:418 charge -0.20 # C - C3 | C in CH3O- alkoxide - set type @atom:419 charge 0.06 # H - HC | H in CH3O- - set type @atom:420 charge -0.98 # O - OH | O in CH3O- - set type @atom:421 charge -1.07 # C - CT | C1 in CH2CN- RCN- - set type @atom:422 charge 0.19 # H - HC | H in CH2CN- - set type @atom:423 charge 0.51 # C - CZ | C2 in CH2CN- JACS 111, - set type @atom:424 charge -0.82 # N - NZ | N in CH2CN- 4190 (89) - set type @atom:425 charge -0.30 # C - C3 | C in CH3NH- - set type @atom:426 charge 0.07 # H - HC | HC in CH3NH- RNH- - set type @atom:427 charge -1.31 # N - NC | N in CH3NH- - set type @atom:428 charge 0.40 # H - H~ | HN in CH3NH- - set type @atom:429 charge -0.40 # C - C3 | C2 in CH3CH2- RCH2- - set type @atom:430 charge 0.08 # H - HC | H in CH3CH2- - set type @atom:431 charge 0.00 # C - CT | C1 in CH3CH2- - set type @atom:432 charge 0.07 # H - HC | H1 in CH3CH2- - set type @atom:433 charge -0.98 # He - LP | LP in CH3CH2- - set type @atom:434 charge -1.300 # O - OH | O in OH- Hyroxide O-H = 0.953 A - set type @atom:435 charge 0.300 # H - HO | H in OH- JACS 108, 2517 (86) - set type @atom:436 charge 2.500 # U - U~ | U in UO2+ J Mol Struct 366, 55 (96) - set type @atom:437 charge -0.250 # O - OU | O in UO2+ r(U-O) = 1.80 A - set type @atom:438 charge 0.27 # C - CT | C in dimetyl phosphate - set type @atom:439 charge -0.865 # O - OS | O-(POn)2 in GTP (JT-R 4/4/05) - set type @atom:440 charge 1.62 # P - P~ | P in Me2PO4- - set type @atom:441 charge -0.92 # O - O2 | O= in " - set type @atom:442 charge -0.60 # O - OS | O in " dimethyl - set type @atom:443 charge 0.30 # C - CT | C in " phosphate - set type @atom:444 charge -0.03 # H - HC | H in " 6-31+G* CHELPG - set type @atom:445 charge 1.92 # P - P~ | P in MeOPO3-- - set type @atom:446 charge -1.12 # O - O2 | O= in " - set type @atom:447 charge -0.70 # O - OS | O in " methyl phosphate - set type @atom:448 charge 0.44 # C - CT | C in " 6-31+G* CHELPG - set type @atom:449 charge -0.10 # H - HC | H in " - set type @atom:450 charge 1.62 # P - P~ | P in MePO3Me- - set type @atom:451 charge -0.97 # O - O2 | O= in " - set type @atom:452 charge -0.63 # O - OS | O in " methyl - set type @atom:453 charge 0.28 # C - CT | C(O) " methylphosphonate - set type @atom:454 charge -0.02 # H - HC | H(CO) " 6-31+G* CHELPG - set type @atom:455 charge -0.51 # C - CT | C(P) " - set type @atom:456 charge 0.08 # H - HC | H(CP) " - set type @atom:457 charge -0.14 # C - CA | Cipso benzyl methylphosphonate - set type @atom:458 charge 0.32 # C - CT | C(O) " " - set type @atom:459 charge 0.02 # H - HC | H(CO) " " - set type @atom:460 charge -0.04 # C - CA | Cipso methyl benzylphosphonate - set type @atom:461 charge -0.47 # C - CT | C(P) " " - set type @atom:462 charge 0.12 # H - HC | H(CP) " " - set type @atom:463 charge 0.14 # C - CA | Cipso C6H5OPO3(2-) use with 445-7 - set type @atom:464 charge 0.24 # C - CT | C6(R2) of barbiturate - set type @atom:465 charge 0.490 # C - C~ | AA C: esters - for R on C=O, use - set type @atom:466 charge -0.410 # O - O~ | AA =O: esters ketone params (see 280-282) - set type @atom:467 charge -0.330 # O - OS | AA -OR: ester - - set type @atom:468 charge 0.160 # C - CT | methoxy C in esters - see also 490-492 OPLS/2020 - set type @atom:469 charge 0.030 # H - HC | alkoxy H's in esters - set type @atom:470 charge 0.635 # C - C~ | Co in benzoic acid - set type @atom:471 charge 0.605 # C - C~ | Co in methyl benzoate, aryl ester - set type @atom:472 charge 0.135 # C - CA | Cipso phenyl ester - set type @atom:473 charge -0.215 # O - OS | AA -OR phenyl ester - set type @atom:474 charge 1.48 # S - SY | S in sulfonamide - set type @atom:475 charge -0.68 # O - OY | O in sulfonamide - set type @atom:476 charge -0.54 # C - CT | CH3 attached to S of sulfonamide - set type @atom:477 charge 0.18 # H - HC | H of Me attached to S of sulfonamide - set type @atom:478 charge -1.00 # N - N~ | N: primary amide of sulfonamide - set type @atom:479 charge 0.44 # H - H~ | H on N: primary sulfonamide - set type @atom:480 charge -0.80 # N - N~ | N secondary amide of sulfonamide - set type @atom:481 charge 0.41 # H - H~ | H on N: secondary sulfonamide - set type @atom:482 charge 0.18 # C - CT | alpha CH3-N of sulfonamide - set type @atom:483 charge 0.03 # H - HC | H of alpha CH3-N of sulfonamide - set type @atom:484 charge 0.39 # C - CT | alpha CH2-N of sulfonamide - set type @atom:485 charge -0.06 # H - HC | H of alpha CH2-N of sulfonamide - set type @atom:486 charge -0.18 # C - CT | beta CH3 of N-ethyl sulfonamide - set type @atom:487 charge 0.06 # H - HC | H of beta CH3 of N-ethyl sulfonamide - set type @atom:488 charge 0.00 # C - CA | benzene C attached to S of sulfonamide - set type @atom:489 charge 0.03 # C - CA | benzene C attached to S of alkyl aryl sulfoxide - set type @atom:490 charge 0.19 # C - CT | C(H2OS) ethyl ester - set type @atom:491 charge 0.22 # C - CT | C(HOS) i-pr ester - set type @atom:492 charge 0.25 # C - CT | C(OS) t-bu ester - set type @atom:493 charge 1.374 # S - SY | S in sulfone - set type @atom:494 charge -0.687 # O - OY | O in sulfone - set type @atom:495 charge 0.245 # S - SZ | alkyl aryl sulfoxide - all atom - set type @atom:496 charge 0.130 # S - SZ | sulfoxide - all atom - set type @atom:497 charge -0.420 # O - OY | sulfoxide - all atom - set type @atom:498 charge -0.035 # C - CT | CH3 all-atom C: sulfoxide - set type @atom:499 charge 0.025 # C - CT | CH2 all-atom C: sulfoxide - set type @atom:500 charge 0.075 # C - CS | CG in TRP - set type @atom:501 charge -0.055 # C - CB | CD C in TRP - set type @atom:502 charge 0.130 # C - CN | CE C in TRP - set type @atom:503 charge -0.570 # N - NA | NE in TRP - set type @atom:504 charge 0.420 # H - H~ | H on NE in TRP - set type @atom:505 charge -0.005 # C - CT | CB in HIS - set type @atom:506 charge 0.295 # C - CR | CE1 in HID, HIE - set type @atom:507 charge -0.015 # C - CV | CD2 in HID, CG in HIE - set type @atom:508 charge 0.015 # C - CW | CG in HID, CD2 in HIE - set type @atom:509 charge 0.385 # C - CR | CE1 in HIP - set type @atom:510 charge 0.215 # C - CX | CG, CD2 in HIP - set type @atom:511 charge -0.490 # N - NB | NE in HID, ND in HIE - set type @atom:512 charge -0.540 # N - NA | N in HIP - set type @atom:513 charge 0.460 # H - H~ | H on N in HIP - set type @atom:514 charge -0.115 # C - CW | CD1 in TRP - set type @atom:515 charge 0.055 # C - CT | all-atom C: CH, isopropyl benzene - set type @atom:516 charge 0.115 # C - CT | all-atom C: C, t-butyl benzene - set type @atom:517 charge -0.030 # C - CM | vinyl ether HCOR - set type @atom:518 charge 0.085 # C - CM | vinyl ether RCOR - set type @atom:519 charge 0.000 # C - C! | biphenyl C1 - set type @atom:520 charge -0.678 # N - NC | N in pyridine 6-31G* - set type @atom:521 charge 0.473 # C - CA | C1 in pyridine CHELPG - set type @atom:522 charge -0.447 # C - CA | C2 in pyridine charges - set type @atom:523 charge 0.227 # C - CA | C3 in pyridine for - set type @atom:524 charge 0.012 # H - HA | H1 in pyridine 520-656 - set type @atom:525 charge 0.155 # H - HA | H2 in pyridine - set type @atom:526 charge 0.065 # H - HA | H3 in pyridine - set type @atom:527 charge -0.468 # N - NC | N in pyrazine - set type @atom:528 charge 0.192 # C - CA | C in pyrazine - set type @atom:529 charge 0.042 # H - HA | H in pyrazine - set type @atom:530 charge -0.839 # N - NC | N in pyrimidine - set type @atom:531 charge 0.874 # C - CQ | C2 in pyrimidine - set type @atom:532 charge 0.653 # C - CA | C4 in pyrimidine - set type @atom:533 charge -0.689 # C - CA | C5 in pyrimidine - set type @atom:534 charge -0.032 # H - HA | H2 in pyrimidine - set type @atom:535 charge 0.011 # H - HA | H4 in pyrimidine - set type @atom:536 charge 0.197 # H - HA | H5 in pyrimidine - set type @atom:537 charge -0.331 # N - NC | N in pyridazine - set type @atom:538 charge 0.378 # C - CA | C3 in pyridazine - set type @atom:539 charge -0.160 # C - CA | C4 in pyridazine - set type @atom:540 charge -0.009 # H - HA | H3 in pyridazine - set type @atom:541 charge 0.122 # H - HA | H4 in pyridazine - set type @atom:542 charge -0.239 # N - NA | N in pyrrole - set type @atom:543 charge -0.163 # C - CW | C2 in pyrrole - set type @atom:544 charge -0.149 # C - CS | C3 in pyrrole - set type @atom:545 charge 0.317 # H - H~ | H1 in pyrrole - set type @atom:546 charge 0.155 # H - HA | H2 in pyrrole - set type @atom:547 charge 0.118 # H - HA | H3 in pyrrole - set type @atom:548 charge -0.059 # N - NA | N1 in pyrazole - set type @atom:549 charge -0.491 # N - NB | N2 in pyrazole - set type @atom:550 charge 0.246 # C - CU | C3 in pyrazole - set type @atom:551 charge -0.320 # C - CS | C4 in pyrazole - set type @atom:552 charge -0.034 # C - CW | C5 in pyrazole - set type @atom:553 charge 0.301 # H - H~ | H1 in pyrazole - set type @atom:554 charge 0.072 # H - HA | H3 in pyrazole - set type @atom:555 charge 0.150 # H - HA | H4 in pyrazole - set type @atom:556 charge 0.135 # H - HA | H5 in pyrazole - set type @atom:557 charge -0.257 # N - NA | N1 in imidazole - set type @atom:558 charge 0.275 # C - CR | C2 in imidazole - set type @atom:559 charge -0.563 # N - NB | N3 in imidazole - set type @atom:560 charge 0.185 # C - CV | C4 in imidazole - set type @atom:561 charge -0.286 # C - CW | C5 in imidazole - set type @atom:562 charge 0.306 # H - H~ | H1 in imidazole - set type @atom:563 charge 0.078 # H - HA | H2 in imidazole - set type @atom:564 charge 0.075 # H - HA | H4 in imidazole - set type @atom:565 charge 0.187 # H - HA | H5 in imidazole - set type @atom:566 charge -0.190 # O - OA | O in furan - set type @atom:567 charge -0.019 # C - CW | C2 in furan - set type @atom:568 charge -0.154 # C - CS | C3 in furan - set type @atom:569 charge 0.142 # H - HA | H2 in furan - set type @atom:570 charge 0.126 # H - HA | H3 in furan - set type @atom:571 charge -0.257 # O - OS | O in oxazole - set type @atom:572 charge 0.511 # C - CR | C2 in oxazole - set type @atom:573 charge -0.590 # N - NB | N in oxazole - set type @atom:574 charge 0.169 # C - CV | C4 in oxazole - set type @atom:575 charge -0.148 # C - CW | C5 in oxazole - set type @atom:576 charge 0.043 # H - HA | H2 in oxazole - set type @atom:577 charge 0.091 # H - HA | H4 in oxazole - set type @atom:578 charge 0.181 # H - HA | H5 in oxazole - set type @atom:579 charge -0.122 # O - OS | O in isoxazole - set type @atom:580 charge -0.413 # N - NB | N in isoxazole - set type @atom:581 charge 0.405 # C - CU | C3 in isoxazole - set type @atom:582 charge -0.455 # C - CS | C4 in isoxazole - set type @atom:583 charge 0.250 # C - CW | C5 in isoxazole - set type @atom:584 charge 0.053 # H - HA | H3 in isoxazole - set type @atom:585 charge 0.184 # H - HA | H4 in isoxazole - set type @atom:586 charge 0.098 # H - HA | H5 in isoxazole - set type @atom:587 charge -0.500 # N - NA | N1 in indole - set type @atom:588 charge 0.001 # C - CW | C2 in indole - set type @atom:589 charge -0.390 # C - CS | C3 in indole - set type @atom:590 charge -0.270 # C - CA | C4 in indole - set type @atom:591 charge -0.127 # C - CA | C5 in indole - set type @atom:592 charge -0.108 # C - CA | C6 in indole - set type @atom:593 charge -0.258 # C - CA | C7 in indole - set type @atom:594 charge 0.220 # C - CW | C8 in indole - set type @atom:595 charge 0.225 # C - CS | C9 in indole - set type @atom:596 charge 0.376 # H - H~ | H1 in indole - set type @atom:597 charge 0.147 # H - HA | H2 in indole - set type @atom:598 charge 0.172 # H - HA | H3 in indole - set type @atom:599 charge 0.155 # H - HA | H4 in indole - set type @atom:600 charge 0.107 # H - HA | H5 in indole - set type @atom:601 charge 0.110 # H - HA | H6 in indole - set type @atom:602 charge 0.140 # H - HA | H7 in indole - set type @atom:603 charge -0.694 # N - NC | N1 in quinoline - set type @atom:604 charge 0.425 # C - CA | C2 in quinoline - set type @atom:605 charge -0.359 # C - CA | C3 in quinoline - set type @atom:606 charge -0.008 # C - CA | C4 in quinoline - set type @atom:607 charge -0.197 # C - CA | C5 in quinoline - set type @atom:608 charge -0.112 # C - CA | C6 in quinoline - set type @atom:609 charge -0.070 # C - CA | C7 in quinoline - set type @atom:610 charge -0.307 # C - CA | C8 in quinoline - set type @atom:611 charge 0.563 # C - CA | C9 in quinoline - set type @atom:612 charge -0.051 # C - CA | C10 in quinoline - set type @atom:613 charge 0.028 # H - HA | H2 in quinoline - set type @atom:614 charge 0.146 # H - HA | H3 in quinoline - set type @atom:615 charge 0.119 # H - HA | H4 in quinoline - set type @atom:616 charge 0.133 # H - HA | H5 in quinoline - set type @atom:617 charge 0.113 # H - HA | H6 in quinoline - set type @atom:618 charge 0.114 # H - HA | H7 in quinoline - set type @atom:619 charge 0.157 # H - HA | H8 in quinoline - set type @atom:620 charge -0.760 # N - NC | N1 in purine (9H) - set type @atom:621 charge 0.679 # C - CQ | C2 in purine - set type @atom:622 charge -0.788 # N - NC | N3 in purine - set type @atom:623 charge 0.736 # C - CB | C4 in purine - set type @atom:624 charge 0.038 # C - CB | C5 in purine - set type @atom:625 charge 0.343 # C - CA | C6 in purine - set type @atom:626 charge -0.642 # N - NB | N7 in purine - set type @atom:627 charge 0.452 # C - CR | C8 in purine - set type @atom:628 charge -0.682 # N - NA | N9 in purine - set type @atom:629 charge 0.024 # H - HA | H2 in purine - set type @atom:630 charge 0.101 # H - HA | H6 in purine - set type @atom:631 charge 0.086 # H - HA | H8 in purine - set type @atom:632 charge 0.413 # H - H~ | H9 in purine - set type @atom:633 charge -0.030 # S - SA | S in thiazole OPLS-AA/L - set type @atom:634 charge 0.242 # C - CR | C2 in thiazole - set type @atom:635 charge -0.515 # N - NB | N in thiazole - set type @atom:636 charge 0.228 # C - CV | C4 in thiazole - set type @atom:637 charge -0.299 # C - CW | C5 in thiazole - set type @atom:638 charge 0.101 # H - HA | H2 in thiazole - set type @atom:639 charge 0.068 # H - HA | H4 in thiazole - set type @atom:640 charge 0.205 # H - HA | H5 in thiazole - set type @atom:641 charge -0.951 # N - NC | N in 1,3,5-triazine - set type @atom:642 charge 0.965 # C - CQ | C in 1,3,5-triazine - set type @atom:643 charge -0.014 # H - HA | H in 1,3,5-triazine - set type @atom:644 charge 0.130 # C - CA | C5 in serotonin - set type @atom:645 charge 0.052 # C - CT | C on C3 in serotonin - set type @atom:646 charge -0.599 # N - NC | N in 1,10-phenanthroline - set type @atom:647 charge 0.392 # C - CA | C2 in 1,10-phenanthroline - set type @atom:648 charge -0.348 # C - CA | C3 in 1,10-phenanthroline - set type @atom:649 charge 0.020 # C - CA | C4 in 1,10-phenanthroline - set type @atom:650 charge -0.042 # C - CA | C12 in 1,10-phenanthroline - set type @atom:651 charge 0.347 # C - CA | C11 in 1,10-phenanthroline - set type @atom:652 charge -0.196 # C - CA | C5 in 1,10-phenanthroline - set type @atom:653 charge 0.032 # H - HA | H2 in 1,10-phenanthroline - set type @atom:654 charge 0.146 # H - HA | H3 in 1,10-phenanthroline - set type @atom:655 charge 0.108 # H - HA | H4 in 1,10-phenanthroline - set type @atom:656 charge 0.140 # H - HA | H5 in 1,10-phenanthroline - set type @atom:657 charge 0.122 # N - NA | N1 in 1-methylimidazole - set type @atom:658 charge 0.166 # C - CR | C2 in 1-methylimidazole - set type @atom:659 charge -0.580 # N - NB | N3 in 1-methylimidazole - set type @atom:660 charge 0.173 # C - CV | C4 in 1-methylimidazole - set type @atom:661 charge -0.395 # C - CW | C5 in 1-methylimidazole - set type @atom:662 charge -0.199 # C - CT | C1 in 1-methylimidazole - set type @atom:663 charge 0.118 # H - HA | H2 in 1-methylimidazole - set type @atom:664 charge 0.093 # H - HA | H4 in 1-methylimidazole - set type @atom:665 charge 0.208 # H - HA | H5 in 1-methylimidazole - set type @atom:666 charge 0.098 # H - HC | HC1 in 1-methylimidazole - set type @atom:667 charge -0.139 # C - CT | C1 in 1-ethylimidazole - set type @atom:668 charge -0.079 # C - CT | C1 in 1-isopropylimidazole - set type @atom:669 charge 0.099 # C - CT | C1 in 1-MeO-Me-imidazole - set type @atom:670 charge -0.168 # C - CT | CH3, 2-methyl pyridine - set type @atom:671 charge -0.108 # C - CT | CH2, 2-ethyl pyridine - set type @atom:672 charge -0.189 # C - CT | CH3, 3-methyl pyridazine - set type @atom:673 charge -0.129 # C - CT | CH2, 3-ethyl pyridazine - set type @atom:674 charge -0.169 # C - CT | CH3, 4-methyl pyrimidine - set type @atom:675 charge -0.109 # C - CT | CH2, 4-ethyl pyrimidine - set type @atom:676 charge -0.138 # C - CT | CH3, 2-methyl pyrazine - set type @atom:677 charge -0.078 # C - CT | CH2, 2-ethyl pyrazine - set type @atom:678 charge -0.025 # C - CT | CH3, 2-methyl pyrrole - set type @atom:679 charge 0.035 # C - CT | CH2, 2-ethyl pyrrole - set type @atom:680 charge -0.038 # C - CT | CH3, 2-methyl furan - set type @atom:681 charge 0.022 # C - CT | CH2, 2-ethyl furan - set type @atom:682 charge -0.334 # S - SH | S in 6-mercaptopurine OPLS-AA/L - set type @atom:683 charge 0.255 # H - HS | H(S) in 6-mercaptopurine - set type @atom:684 charge 0.523 # C - CA | C6 in 6-mercaptopurine - set type @atom:685 charge 0.500 # C - C^ | C: C=O beta-lactam - set type @atom:686 charge -0.140 # N - N^ | N: beta-lactam; O is 236 - set type @atom:687 charge 0.2275 # C - CY | CH(N): penicillin - set type @atom:688 charge 0.140 # C - CY | CH(CO): penicillin - set type @atom:689 charge -0.008 # C - CT | CH3, 3-methyl indole - set type @atom:690 charge 0.588 # C - C! | 2-phenyl pyridine C2 - set type @atom:691 charge -0.103 # C - C! | 2-phenyl pyridine C2' - set type @atom:692 charge -0.332 # C - C! | 3-phenyl pyridine C3 - set type @atom:693 charge 0.040 # C - C! | 3-phenyl pyridine C3' - set type @atom:694 charge 0.342 # C - C! | 4-phenyl pyridine C4 - set type @atom:695 charge -0.050 # C - C! | 4-phenyl pyridine C4' - set type @atom:696 charge -0.205 # S - S~ | S in diphenylthioether OPLS-AA/L - set type @atom:697 charge 3.000 # Ac - Ac | Ac+3 Actinide params - - set type @atom:698 charge 4.000 # Th - Th | Th+4 - set type @atom:699 charge 3.000 # Am - Am | Am+3 F. van Veggel - set type @atom:700 charge 0.619 # C - C+ | C+ in t-butyl+ B3LYP/6-31G* - set type @atom:701 charge -0.395 # C - CT | C in t-butyl+ charges - set type @atom:702 charge 0.174 # H - HC | H in t-butyl+ - set type @atom:703 charge 3.000 # La - La | La+3 - set type @atom:704 charge 3.000 # Nd - Nd | Nd+3 Lanthanide params - - set type @atom:705 charge 3.000 # Eu - Eu | Eu+3 F. van Veggel, Chem Eur J - set type @atom:706 charge 3.000 # Gd - Gd | Gd+3 5, 90 (1999). - set type @atom:707 charge 3.000 # Yb - Yb | Yb+3 see also JPC-A 104, 7659 (2000) - set type @atom:708 charge -0.344 # C - CM | C in Cl..CH3..Cl- TS - set type @atom:709 charge -0.628 # Cl - Cl | Cl charges: JACS 117,2024 (95) - set type @atom:710 charge 0.200 # H - HC | H in Cl..CH3..Cl- TS - set type @atom:711 charge -0.12 # C - CY | CH2 C: cyclopropane OPLS-2020 - set type @atom:712 charge -0.06 # C - CY | CHR C: cyclopropane OPLS-2020 - set type @atom:713 charge 0.00 # C - CY | CR2 C: cyclopropane OPLS-2020 - set type @atom:714 charge -0.12 # C - CY | CH2 C: cyclobutane OPLS-2020 - set type @atom:715 charge -0.06 # C - CY | CHR C: cyclobutane OPLS-2020 - set type @atom:716 charge 0.00 # C - CY | CR2 C: cyclobutane OPLS-2020 - set type @atom:718 charge 0.280 # C - CA | C(F) fluorobenzene - set type @atom:719 charge -0.280 # F - F~ | F fluorobenzene - set type @atom:720 charge 0.130 # C - CA | C(F) hexafluorobenzene - set type @atom:721 charge -0.130 # F - F~ | F hexafluorobenzene - set type @atom:722 charge -0.220 # Br - Br | Br alkyl bromide (UA) - set type @atom:723 charge 0.220 # C - C2 | CH2 alkyl bromide (UA) - set type @atom:724 charge 0.150 # C - CA | C(CF3) trifluoromethylbenzene - set type @atom:725 charge 0.450 # C - CT | CF3 " - set type @atom:726 charge -0.200 # F - F~ | F " - set type @atom:727 charge 0.200 # C - CA | C(F) difluorobenzenes - set type @atom:728 charge -0.200 # F - F~ | F difluorobenzenes - set type @atom:729 charge 0.150 # C - CA | C(Br) bromobenzene JCTC 2012, 8, 3895 - set type @atom:730 charge -0.150 # Br - Br | Br bromobenzene - set type @atom:731 charge 0.100 # C - CA | C(I) iodobenzene sigma CA changed to 0.068 - set type @atom:732 charge -0.100 # I - I~ | I iodobenzene in OPLS/2020 - set type @atom:733 charge 0.055 # C - CY | all-atom C: CH, cyclopropyl/butyl benzene - set type @atom:734 charge -0.220 # S - SH | all-atom S: thiophenol (HS is #204) OPLS-AA/L - set type @atom:735 charge 0.065 # C - CA | C(S) thiophenol - set type @atom:736 charge 0.013 # C - CA | CG of Benzamidine - set type @atom:737 charge -0.106 # C - CA | CD of Benzamidine - set type @atom:738 charge -0.090 # C - CA | CE of Benzamidine - set type @atom:739 charge -0.119 # C - CA | CZ of Benzamidine - set type @atom:740 charge 0.141 # H - HA | HD of Benzamidine - set type @atom:741 charge 0.129 # H - HA | HE of Benzamidine - set type @atom:742 charge 0.827 # C - CA | C+ of Benzamidine - set type @atom:743 charge -0.885 # N - N2 | N-H2 of Benzamidine - set type @atom:744 charge 0.426 # H - H~ | H1-N of Benzamidine - set type @atom:745 charge 0.465 # H - H~ | H2-N of Benzamidine - set type @atom:746 charge 0.119 # H - HA | H-CG of Benzamidine - set type @atom:747 charge -0.02 # C - CT | CH3 in neutral MeGDN - set type @atom:748 charge 0.04 # C - CT | CD of neutral ARG - set type @atom:749 charge -0.620 # N - NY | NE " - set type @atom:750 charge -0.785 # N - NC | N1 " " " (HN=CZ) - set type @atom:751 charge -0.785 # N - NY | N2 " " " (H2N-CZ) - set type @atom:752 charge 0.550 # C - CA | CZ " " " - set type @atom:753 charge -0.560 # N - NZ | N IN RCN all-atom nitriles - set type @atom:754 charge 0.460 # C - CZ | C IN RCN " - set type @atom:755 charge -0.080 # C - CT | C of CH3 in CH3CN - set type @atom:756 charge -0.020 # C - CT | C of CH2 in RCH2CN - set type @atom:757 charge 0.040 # C - CT | C of CH in R2CHCN - set type @atom:758 charge 0.100 # C - CT | C of C in R3CCN - set type @atom:759 charge 0.06 # H - HC | HC-CT-CN alpha-H in nitriles - set type @atom:760 charge 0.54 # N - NO | N in nitro R-NO2 - set type @atom:761 charge -0.37 # O - ON | O in nitro R-NO2 - set type @atom:762 charge 0.02 # C - CT | CT-NO2 nitromethane - set type @atom:763 charge 0.06 # H - HC | HC-CT-NO2 alpha-H in nitroalkanes - set type @atom:764 charge 0.08 # C - CT | CT-NO2 nitroethane - set type @atom:765 charge 0.14 # C - CT | CT-NO2 2-nitropropane - set type @atom:766 charge 0.20 # C - CT | CT-NO2 2-methyl-2-nitropropane - set type @atom:767 charge 0.65 # N - NO | N in nitro Ar-NO2 - set type @atom:768 charge 0.09 # C - CA | C(NO2) nitrobenzene - set type @atom:769 charge 0.035 # C - CT | C of CH2 in PhCH2CN - set type @atom:770 charge -0.900 # N - NC | N in neutral benzamidine - set type @atom:771 charge -0.500 # O - O~ | propylene carbonate O - set type @atom:772 charge 0.860 # C - C~ | " C=O Lucienne's - set type @atom:773 charge -0.450 # O - OS | " OS parameters - set type @atom:774 charge 0.210 # C - CT | " C in CH2 - set type @atom:775 charge 0.160 # C - CT | " C in CH - set type @atom:776 charge -0.100 # C - CT | " C in CH3 see also 789 - set type @atom:777 charge 0.030 # H - HC | " H in CH2 - set type @atom:778 charge 0.030 # H - HC | " H in CH - set type @atom:779 charge 0.060 # H - HC | " H in CH3 - set type @atom:780 charge -0.780 # O - OS | O-(POn)2 in GTP (JT-R 10/18/05) - set type @atom:781 charge 0.9684 # P - P+ | phosphonium R4P+ - set type @atom:782 charge -0.5081 # C - CT | CH3PR3+ 6-31G* CHELPG - set type @atom:783 charge -0.0080 # C - CT | RCH2PR3+ - set type @atom:784 charge 0.1720 # H - HC | H in CH3PR3+ - set type @atom:785 charge 1.3400 # P - P~ | P in PF6- - set type @atom:786 charge -0.3900 # F - F~ | F in PF6- - set type @atom:787 charge 0.794 # N - N~ | N in NO3- F. van Veggel - set type @atom:788 charge -0.598 # O - O~ | O in NO3- r(NO) = - set type @atom:789 charge 0.180 # C - CT | methoxy C in carbonate - set type @atom:790 charge 0.150 # C - CA | C(CF3) trifluoromethylbenzene test - set type @atom:791 charge 0.450 # C - CF | CF3 " test - set type @atom:792 charge -0.200 # F - F~ | F " test - set type @atom:793 charge 0.380 # C - CA | C-ipso phenylguanidinium ion - set type @atom:794 charge 0.030 # H - HC | H(COR): alpha H ether 2020 for CH3-O-R - set type @atom:798 charge 0.00 # C - CT | CH4 all-atom C: q = 0 - set type @atom:799 charge 0.00 # H - HC | H all-atom H: q = 0 - set type @atom:900 charge -0.900 # N - NT | N primary amines - set type @atom:901 charge -0.780 # N - NT | N secondary amines - set type @atom:902 charge -0.630 # N - NT | N tertiary amines - set type @atom:903 charge 0.000 # C - CT | CH3(N) primary aliphatic amines, H(C) type 911 - set type @atom:904 charge 0.020 # C - CT | CH3(N) secondary aliphatic amines, H(C) type 911 - set type @atom:905 charge 0.030 # C - CT | CH3(N) tertiary aliphatic amines, H(C) type 911 - set type @atom:906 charge 0.060 # C - CT | CH2(N) primary aliphatic amines, H(C) type 911 - set type @atom:907 charge 0.080 # C - CT | CH2(N) secondary aliphatic amines, H(C) type 911 - set type @atom:908 charge 0.090 # C - CT | CH2(N) tertiary aliphatic amines, H(C) type 911 - set type @atom:909 charge 0.360 # H - H~ | H(N) primary amines - set type @atom:910 charge 0.380 # H - H~ | H(N) secondary amines - set type @atom:911 charge 0.06 # H - HC | H(C) for Carbons directly bonded to N in amines, diamine - set type @atom:912 charge 0.120 # C - CT | CH primary isopropyl amine - set type @atom:913 charge 0.180 # C - CT | C primary t-butyl amine - set type @atom:914 charge 0.140 # C - CT | CH secondary isopropyl amine - set type @atom:915 charge 0.150 # C - CT | CH tertiary isopropyl amine - set type @atom:916 charge 0.180 # C - CA | C(NH2) aniline - set type @atom:917 charge 0.200 # C - CA | C(NHR) N-methylaniline - set type @atom:918 charge 0.210 # C - CA | C(NR2) N,N-dimethylaniline - set type @atom:919 charge 0.115 # C - CT | C in CH2NH2 - benzyl amines; C(CH2NH2) is #221 - set type @atom:920 charge 0.175 # C - CT | C in CHRNH2 - benzyl amines - set type @atom:921 charge 0.235 # C - CT | C in CR2NH2 - benzyl amines - set type @atom:922 charge 0.195 # C - CT | C in CH2OR - benzyl ethers; C(CH2OR) is #221 - set type @atom:923 charge 0.1525 # C - CT | C in CH2SR - benzyl sulfides; C(CH2SR) is #221 - set type @atom:924 charge 0.135 # C - CT | C in CH2NHR - benzyl amines; C(CH2NH2) is #221 - set type @atom:925 charge -0.200 # C - CZ | alkyne C%C - acetylene - set type @atom:926 charge 0.200 # H - HC | alkyne RC%CH terminal H - set type @atom:927 charge 0.020 # C - CT | H3C-C%C - set type @atom:928 charge 0.080 # C - CT | RCH2-C%C - set type @atom:929 charge 0.140 # C - CT | R2CH-C%C - set type @atom:930 charge 0.200 # C - CT | R3C-C%C - set type @atom:931 charge 0.450 # C - CO | C1' of (ade, gua) by Deping - set type @atom:932 charge 0.480 # C - CO | C1' of cyt by Deping - set type @atom:933 charge 0.510 # C - CO | C1' of (ura, thy) by Deping - set type @atom:934 charge -0.655 # O - OH | O5' by Deping - set type @atom:935 charge 0.390 # H - HO | H(3') OH by Deping - set type @atom:936 charge -0.50 # N - N§ | Adenine N9 Guanine nucleosides - set type @atom:937 charge -0.56 # N - N§ | Cytosine N1 nucleoside - set type @atom:938 charge -0.60 # N - N§ | Uracil N1 Thymine nucleosides - set type @atom:939 charge 0.000 # C - CZ | alkyne RC%CR - only did MC for MeCCMe - set type @atom:940 charge -0.10 # N - N3 | N (R3NH+) - set type @atom:941 charge 0.29 # H - H3 | H (R3NH+) - set type @atom:942 charge 0.090 # C - CT | C in CH3NHR2+ - set type @atom:943 charge 0.150 # C - CT | C in RCH2NHR2+ - set type @atom:944 charge 0.210 # C - CT | C in R2CHNHR2+ - set type @atom:945 charge 0.270 # C - CT | C in R3CNHR2+ - set type @atom:946 charge 0.096 # C - CW | C2 in 2-phenylfuran - set type @atom:947 charge -0.039 # C - CS | C3 in 3-phenylfuran - set type @atom:948 charge 0.027 # C - C! | C2' in 2-phenylfuran - set type @atom:949 charge 0.011 # C - C! | C3' in 2-phenylfuran - set type @atom:950 charge 0.074 # H - HC | glycine zwit. 6-31G* CHELPG charges - set type @atom:951 charge -0.029 # C - CT | glycine zwit. 6-31G* CHELPG charges - set type @atom:952 charge 0.700 # C - C~ | glycine zwit. 6-31G* CHELPG charges - set type @atom:953 charge -0.352 # N - N3 | glycine zwit. 6-31G* CHELPG charges - set type @atom:954 charge -0.709 # O - O2 | glycine zwit. 6-31G* CHELPG charges - set type @atom:955 charge 0.317 # H - H3 | glycine zwit. 6-31G* CHELPG charges - set type @atom:956 charge -0.220 # F - F~ | F in monoalkyl fluorides tentative - set type @atom:957 charge 0.020 # C - CT | RCH2F " " tentative - set type @atom:958 charge 0.100 # H - HC | H in RCHF tentative - set type @atom:959 charge 0.120 # C - CT | R2CHF " " tentative - set type @atom:960 charge 0.220 # C - CT | R3CF " " tentative - set type @atom:961 charge 0.36 # C - CF | CF3 perfluoroalkanes JPC A, 105, 4118 - set type @atom:962 charge 0.24 # C - CF | CF2 perfluoroalkanes " - set type @atom:963 charge 0.12 # C - CF | CF perfluoroalkanes " - set type @atom:964 charge 0.48 # C - CF | CF4 " - set type @atom:965 charge -0.120 # F - F~ | F F in perfluoroalkanes " - set type @atom:966 charge 0.250 # C - CT | CF2H difluoromethylbenzene - set type @atom:967 charge 0.150 # H - HC | H in CF2H " - set type @atom:968 charge -0.080 # C - CT | FCH2COO- fluoroacetate tentative - set type @atom:969 charge -0.106 # C - CT | ClCH2COO- chloroacetate " - set type @atom:970 charge -0.200 # Cl - Cl | Cl in alkyl chlorides repeat of 151 - set type @atom:971 charge -0.006 # C - CT | RCH2Cl " " 152 - set type @atom:972 charge 0.103 # H - HC | H in RCHCl 153 - set type @atom:973 charge 0.097 # C - CT | R2CHCl " " tentative - set type @atom:974 charge 0.200 # C - CT | R3CCl " " tentative - set type @atom:975 charge -0.200 # Br - Br | Br in alkyl bromides JPCB 16264 (2004) - set type @atom:976 charge -0.006 # C - CT | RCH2Br " " " - set type @atom:977 charge 0.103 # H - HC | H in RCHBr " - set type @atom:978 charge 0.097 # C - CT | R2CHBr " " tentative - set type @atom:979 charge 0.200 # C - CT | R3CBr " " tentative - set type @atom:980 charge -0.080 # F - F~ | F in acyl fluoride tentative - set type @atom:981 charge -0.080 # Cl - Cl | Cl in acyl chloride tentative - set type @atom:982 charge -0.080 # Br - Br | Br in acyl bromide tentative - set type @atom:983 charge 0.100 # C - CA | C(OCF3): trifluoroanisole - set type @atom:984 charge -0.250 # O - OS | O: trifluoroanisole - set type @atom:985 charge 0.600 # C - CT | C in CF3: trifluoroanisole - set type @atom:986 charge -0.150 # F - F~ | F: trifluoroanisole - set type @atom:987 charge -0.025 # N - N~ | N: N-methyl,N-phenylacetamide - set type @atom:988 charge -0.045 # C - CA | ipso C in N-methyl,N-phenylacetamide - set type @atom:989 charge 0.145 # C - CT | C in CH2NR2 - benzyl amines; C(CH2NH2) is #221 - set type @atom:990 charge 0.888 # C - C~ | C in hydroxamic acid jtr 11/98 - set type @atom:991 charge 1.003 # C - C~ | C in aromatic hydroxamic aciT - set type @atom:992 charge -0.658 # O - O~ | O in hydroxamic acid - set type @atom:993 charge -0.634 # N - N~ | N in hydroxamic acid - set type @atom:994 charge 0.411 # H - H~ | HN in hydroxamic acid - set type @atom:995 charge -0.442 # O - OH | OH in hydroxamic acid - set type @atom:996 charge 0.435 # H - HO | HO in hydroxamic acid - set type @atom:997 charge 0.225 # C - CT | C in CHROR - benzyl ethers; C(CHROR) is #221 - set type @atom:998 charge 0.255 # C - CT | C in CRROR - benzyl ethers; C(CRROR) is #221 - set type @atom:1000 charge -0.034 # C - C! | 3-phenyl pyrrole C3 - set type @atom:1001 charge 0.003 # C - C! | 3-phenyl pyrrole C3' - set type @atom:1002 charge 0.300 # C - C! | 4-phenyl imidazole C4 - set type @atom:1003 charge -0.040 # C - C! | 4-phenyl imidazole C4' - set type @atom:1004 charge -0.0575 # C - CA | diphenylmethane Cipso - set type @atom:1005 charge 2.0 # Zn - Zn | JACS 113, 8262 (1991) Zinc - # - # Halogen Bonding - Jorgensen, W. L.; Schyman, P. JCTC 2012, 8, 3895-3901. - set type @atom:1006 charge 0.075 # XX - XC | chlorine plus site Jan 23, 2012 - set type @atom:1007 charge 0.100 # XX - XB | bromine plus site Jan 23, 2012 - set type @atom:1008 charge 0.110 # XX - XI | iodine plus site Jan 23, 2012 - set type @atom:1009 charge 0.175 # C - CA | C(Cl) chlorobenzene with X site - set type @atom:1010 charge -0.250 # Cl - Cl | Cl chlorobenzene with X site - # - set type @atom:1011 charge -0.070 # C - CT | C(I) iodoalkane - tentative - primary - set type @atom:1012 charge 0.030 # C - CT | C(I) iodoalkane - tentative - secondary - set type @atom:1013 charge 0.130 # C - CT | C(I) iodoalkane - tentative - tertiary - set type @atom:1014 charge -0.130 # I - I~ | I iodoalkane - tentative - set type @atom:1015 charge 0.100 # H - HC | H in RCHI - # - set type @atom:1016 charge 0.170 # C - CA | C(Br) bromobenzene with X site - set type @atom:1017 charge -0.270 # Br - Br | Br bromobenzene with X site - set type @atom:1018 charge 0.150 # C - CA | C(I) iodobenzene with X site - set type @atom:1019 charge -0.260 # I - I~ | I iodobenzene with X site - # - set type @atom:1021 charge -0.685 # N - N~ | N of secondary N-phenyl sulfonamide - set type @atom:1022 charge 0.155 # C - CA | benzene C on N of N-phenyl sulfonamide - set type @atom:1025 charge -0.400 # O - O^ | O epoxide oxirane - set type @atom:1026 charge 0.140 # C - CY | CH2 epoxide - set type @atom:1027 charge 0.170 # C - CY | CH epoxide - set type @atom:1028 charge 0.200 # C - CY | C epoxide - set type @atom:1029 charge 0.030 # H - HC | H epoxide on C-O - set type @atom:1032 charge -0.100 # C - CA | ipso C in benzoate ion - set type @atom:1033 charge -0.427 # N - N~ | N: N-phenylurea - set type @atom:1034 charge 0.218 # C - CA | ipso C in N-phenylurea - set type @atom:1035 charge 0.600 # C - C~ | C: C=O in tert amide. Acyl R in amides - set type @atom:1036 charge -0.600 # O - O~ | O: C=O in tert amide. is neutral - use - set type @atom:1037 charge -0.360 # N - NM | N: tertiary amide JCC 25, 1322 (2004) - set type @atom:1038 charge 0.000 # C - CT | C on N: tertiary amide CH3 - set type @atom:1039 charge 0.060 # C - CT | C on N: tertiary amide CH2R - set type @atom:1040 charge 0.120 # C - CT | C on N: tertiary amide CHR2 - set type @atom:1041 charge 0.180 # C - CT | C on N: tertiary amide CR3 - set type @atom:1042 charge 0.060 # H - HC | H on CT:tertiary amide - set type @atom:1043 charge 0.570 # C - C~ | C: C=O in tert formamide. - set type @atom:1044 charge -0.570 # O - O~ | O: C=O in tert formamide. - set type @atom:1045 charge 0.000 # H - HC | H on CO: tert formamide - #--------- backbone atoms for Beta-3-Peptides (xc 1049) JT-R Nov'05, some from DW - set type @atom:1049 charge 0.020 # C - CT | CH; Calpha in beta-2-peptides - set type @atom:1050 charge -0.040 # C - CT | CH2; Calpha in all (M, N-ter) - set type @atom:1051 charge 0.000 # C - CT | CH2; Cbeta in b-Gly (M, C-ter) - set type @atom:1052 charge 0.060 # C - CT | CH; Cbeta in most (M, C-ter) - set type @atom:1053 charge -0.070 # C - CT | CH; Cbeta in b-Pro (M, C-ter) - set type @atom:1054 charge -0.140 # C - CT | CH2; Calpha for all (C-ter) - set type @atom:1055 charge 0.170 # C - CT | CH; Cbeta for most (N-ter) - set type @atom:1056 charge 0.110 # C - CT | CH; Cbeta for b-Gly (N-ter) - set type @atom:1057 charge 0.150 # C - CT | CH; Cbeta for b-Pro (N-ter) - set type @atom:1058 charge 0.170 # C - CT | CH2; Cepsilon for b-Pro (N-ter) - #--------- silicon - wlj unpublished - set type @atom:1060 charge 0.320 # Si - Si | Si in tetraalkylsilane R4Si - set type @atom:1061 charge 0.250 # Si - Si | Si in R3SiH - set type @atom:1062 charge 0.180 # Si - Si | Si in R2SiH2 - set type @atom:1063 charge 0.110 # Si - Si | Si in RSiH3 - set type @atom:1064 charge -0.010 # H - H~ | H on Si in silane, silanol, silyl ether - set type @atom:1065 charge -0.26 # C - CT | CH3 on Si in silane, " - set type @atom:1066 charge -0.20 # C - CT | CH2 on Si in silane, " - set type @atom:1067 charge -0.14 # C - CT | CH on Si in silane, " - set type @atom:1068 charge -0.08 # C - CT | C on Si in silane, " - set type @atom:1069 charge -0.08 # C - CA | C ipso in phenyl silane - set type @atom:1070 charge 0.39 # Si - Si | Si in R3SiOH - set type @atom:1071 charge 0.32 # Si - Si | Si in R2SiHOH - set type @atom:1072 charge 0.25 # Si - Si | Si in RSiH2OH - set type @atom:1073 charge -0.50 # O - OH | O in SiOH silanol - set type @atom:1074 charge 0.35 # H - HO | H in SiOH silanol - set type @atom:1075 charge 0.39 # Si - Si | Si in R3SiOR silyl ether - set type @atom:1076 charge 0.32 # Si - Si | Si in R2SiHOR " - set type @atom:1077 charge 0.25 # Si - Si | Si in RSiH2OR " - set type @atom:1078 charge -0.35 # O - OS | O: alkyl silyl ether - R on O is 181-185 - set type @atom:1079 charge 0.24 # Si - Si | Si in R3SiSi disilane - set type @atom:1080 charge 0.17 # Si - Si | Si in R2SiHSi disilane - set type @atom:1081 charge 0.10 # Si - Si | Si in RSiH2Si disilane - set type @atom:1082 charge 0.03 # Si - Si | Si in H3Si-Si disilane - set type @atom:1083 charge 0.040 # Si - Si | Si in SiH4 - set type @atom:1084 charge 0.18 # Si - Si | Si in SiH3OH - set type @atom:1096 charge -0.230 # C - CA | C in C5H5- cyclopentadienyl anion - set type @atom:1097 charge 0.030 # H - HA | H in C5H5- cyclopentadienyl anion - set type @atom:1098 charge -0.099 # C - CA | C in C5H5 cyclopentadienyl radical - set type @atom:1099 charge 0.099 # H - HA | H in C5H5 cyclopentadienyl radical - set type @atom:1100 charge -1.0 # F - F~ | F- 1100-1114 provide - set type @atom:1101 charge -1.0 # Cl - Cl | Cl- sigmas that yield the - set type @atom:1102 charge -1.0 # Br - Br | Br- correct free energies - set type @atom:1103 charge -1.0 # I - I~ | I- of hydration for - set type @atom:1106 charge 1.00 # Li - Li | Li+ The epsilons are - set type @atom:1107 charge 1.00 # Na - Na | Na+ unchanged from - set type @atom:1108 charge 1.00 # K - K~ | K+ 400-414. - set type @atom:1109 charge 1.00 # Rb - Rb | Rb+ - set type @atom:1110 charge 1.00 # Cs - Cs | Cs+ - set type @atom:1111 charge 2.00 # Mg - Mg | Mg++ - set type @atom:1112 charge 2.00 # Ca - Ca | Ca++ - set type @atom:1113 charge 2.00 # Sr - Sr | Sr++ - set type @atom:1114 charge 2.00 # Ba - Ba | Ba++ - set type @atom:1120 charge -0.050 # C - CT | C in CH3NR3+ July 2005 - set type @atom:1121 charge 0.050 # C - CT | C in RCH2NR3+ WLJ - set type @atom:1122 charge 0.150 # C - CT | C in R2CHNR3+ ammonium - set type @atom:1123 charge 0.250 # C - CT | C in R3CNR3+ - set type @atom:1124 charge 0.100 # H - HC | H in CH3NR3+ - set type @atom:1125 charge 0.115 # N - N3 | N (ArNR3+) Anilinium Ion - set type @atom:1126 charge 0.135 # C - CA | Cipso (ArNR3+) - set type @atom:1127 charge 0.015 # N - N3 | N (ArNR2H+) - set type @atom:1128 charge 0.155 # C - CA | Cipso (ArNR2H+) - set type @atom:1151 charge 0.000 # C - C| | triene C (R2-C=) central C=C - set type @atom:1152 charge -0.115 # C - C| | triene C (RH-C=) central C=C - set type @atom:1153 charge 0.150 # H - HC | allene H - set type @atom:1154 charge -0.250 # C - CM | allene C1 CH2 - set type @atom:1155 charge -0.100 # C - CM | allene C1 CHR - set type @atom:1156 charge 0.050 # C - CM | allene C1 CR2 - set type @atom:1157 charge -0.100 # C - C° | allene C2 - set type @atom:1158 charge 0.200 # C - C° | ketene C2 - set type @atom:1159 charge -0.250 # O - O~ | ketene O - set type @atom:1160 charge 0.700 # C - C° | CO2 Madura 2009 carbon dioxide - set type @atom:1161 charge -0.350 # O - O~ | CO2 Madura 2009 - set type @atom:1200 charge 0.088 # C - CT | CB in N-Me HIS - set type @atom:1233 charge 0.000 # S - SA | S thiazole jlj0003 OPLS-AA/L - set type @atom:1234 charge 0.350 # C - CR | C2 thiazole jlj0003 - set type @atom:1235 charge -0.400 # N - NB | N thiazole jlj0003 - set type @atom:1236 charge 0.000 # C - CV | C4 thiazole jlj0003 - set type @atom:1237 charge -0.150 # C - CW | C5 thiazole jlj0003 - set type @atom:1239 charge 0.200 # H - HA | H4 thiazole jlj0003 - set type @atom:1240 charge 0.200 # H - HA | H5 thiazole jlj0003 - set type @atom:1260 charge 0.1263 # C - CT | CH2 Trifluoroethanol TFE - set type @atom:1261 charge 0.5323 # C - CT | CF3 E Duffy Thesis 1994 - set type @atom:1262 charge -0.6351 # O - OH | OH " - set type @atom:1263 charge 0.4286 # H - HO | HO " - set type @atom:1264 charge -0.2057 # F - F~ | F " - set type @atom:1265 charge 0.0825 # H - HC | H " - set type @atom:1268 charge -0.005 # C - CY | CHCH=CH2 vinylcyclopropane OPLS-2020 - set type @atom:1269 charge -0.170 # C - CM | vinylcyclopropane - set type @atom:1270 charge 0.080 # C - CY | CHC%CH ethynylcyclopropane OPLS-2020 - set type @atom:1271 charge -0.140 # C - CZ | ethynylcyclopropane - # - set type @atom:9999 charge -0.830 # S - tipO | TIP3P/F water O, long-range Coulombic solver - set type @atom:9998 charge +0.415 # H - tipH | TIP3P/F water H, long-range Coulombic solver - set type @atom:9997 charge 0.00 # S - tipO | TIP4P water O, long-range Coulombic solver - set type @atom:9996 charge +0.5242 # H - tipH | TIP4P water H, long-range Coulombic solver - set type @atom:9995 charge -1.0484 # XX - tipM | TIP4P water M, long-range Coulombic solver - set type @atom:9994 charge 0.00 # S - tipO | TIP5P water O, long-range Coulombic solver - set type @atom:9993 charge +0.241 # H - tipH | TIP5P water H, long-range Coulombic solver - set type @atom:9992 charge -0.241 # XX - tipL | TIP5P water L, long-range Coulombic solver - set type @atom:9991 charge -0.820 # S - spcO | SPC water O - set type @atom:9989 charge -0.8476 # S - spcO | SPC/E water O - set type @atom:9990 charge +0.410 # H - spcH | SPC water H - set type @atom:9988 charge +0.4238 # H - spcH | SPC/E water H - set type @atom:9987 charge 0.00 # S - opcO | OPC water O - set type @atom:9986 charge +0.679142 # H - opcH | OPC water H - set type @atom:9985 charge -1.358284 # XX - opcE | OPC water E - } # (end of atom partial charges) - - - write_once("Data Masses") { - @atom:1 1.008 - @atom:2 4.003 - @atom:3 6.941 - @atom:4 9.012 - @atom:5 10.811 - @atom:6 12.011 - @atom:7 14.007 - @atom:8 15.999 - @atom:9 18.998 - @atom:10 20.179 - @atom:11 22.990 - @atom:12 24.305 - @atom:13 26.982 - @atom:14 28.086 - @atom:15 30.974 - @atom:16 32.065 - @atom:17 35.453 - @atom:18 39.948 - @atom:20 20.179 - @atom:35 79.904 - @atom:53 126.905 - @atom:54 12.011 - @atom:55 12.011 - @atom:56 12.011 - @atom:57 12.011 - @atom:58 12.011 - @atom:59 12.011 - @atom:60 1.008 - @atom:61 12.011 - @atom:62 12.011 - @atom:63 12.011 - @atom:64 12.011 - @atom:66 12.011 - @atom:67 12.011 - @atom:68 12.011 - @atom:69 12.011 - @atom:70 12.011 - @atom:71 12.011 - @atom:72 12.011 - @atom:73 12.011 - @atom:74 12.011 - @atom:75 12.011 - @atom:76 12.011 - @atom:77 12.011 - @atom:78 15.999 - @atom:79 1.008 - @atom:80 12.011 - @atom:81 12.011 - @atom:82 32.065 - @atom:83 32.065 - @atom:84 32.065 - @atom:85 32.065 - @atom:86 1.008 - @atom:87 1.008 - @atom:88 12.011 - @atom:89 12.011 - @atom:90 12.011 - @atom:91 12.011 - @atom:92 12.011 - @atom:93 12.011 - @atom:94 14.007 - @atom:95 12.011 - @atom:96 12.011 - @atom:100 1.000 - @atom:101 4.003 - @atom:102 20.179 - @atom:103 39.948 - @atom:104 83.798 - @atom:105 131.293 - @atom:106 12.011 - @atom:107 12.011 - @atom:108 15.999 - @atom:109 12.011 - @atom:110 12.011 - @atom:118 12.011 - @atom:119 35.453 - @atom:120 12.011 - @atom:121 35.453 - @atom:122 12.011 - @atom:123 35.453 - @atom:124 32.065 - @atom:125 15.999 - @atom:126 12.011 - @atom:127 14.007 - @atom:128 1.008 - @atom:129 15.999 - @atom:130 14.007 - @atom:131 12.011 - @atom:132 12.011 - @atom:135 12.011 - @atom:136 12.011 - @atom:137 12.011 - @atom:138 12.011 - @atom:139 12.011 - @atom:140 1.008 - @atom:141 12.011 - @atom:142 12.011 - @atom:143 12.011 - @atom:144 1.008 - @atom:145 12.011 - @atom:146 1.008 - @atom:147 12.011 - @atom:148 12.011 - @atom:149 12.011 - @atom:150 12.011 - @atom:151 35.453 - @atom:152 12.011 - @atom:153 1.008 - @atom:154 15.999 - @atom:155 1.008 - @atom:156 1.008 - @atom:157 12.011 - @atom:158 12.011 - @atom:159 12.011 - @atom:160 15.999 - @atom:165 12.011 - @atom:166 12.011 - @atom:167 15.999 - @atom:168 1.008 - @atom:169 15.999 - @atom:170 1.008 - @atom:171 15.999 - @atom:172 1.008 - @atom:173 12.011 - @atom:174 12.011 - @atom:175 12.011 - @atom:176 1.008 - @atom:177 15.999 - @atom:178 12.011 - @atom:179 15.999 - @atom:180 15.999 - @atom:181 12.011 - @atom:182 12.011 - @atom:183 12.011 - @atom:184 12.011 - @atom:185 1.008 - @atom:186 15.999 - @atom:187 15.999 - @atom:188 1.008 - @atom:189 12.011 - @atom:190 1.008 - @atom:191 12.011 - @atom:192 1.008 - @atom:193 12.011 - @atom:194 1.008 - @atom:195 12.011 - @atom:196 1.008 - @atom:197 12.011 - @atom:198 12.011 - @atom:199 12.011 - @atom:200 32.065 - @atom:201 32.065 - @atom:202 32.065 - @atom:203 32.065 - @atom:204 1.008 - @atom:205 1.008 - @atom:206 12.011 - @atom:207 12.011 - @atom:208 12.011 - @atom:209 12.011 - @atom:210 12.011 - @atom:211 12.011 - @atom:212 12.011 - @atom:213 12.011 - @atom:214 12.011 - @atom:215 12.011 - @atom:216 12.011 - 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@atom:1239 1.008 - @atom:1240 1.008 - @atom:1260 12.011 - @atom:1261 12.011 - @atom:1262 15.999 - @atom:1263 1.008 - @atom:1264 18.998 - @atom:1265 1.008 - @atom:1268 12.011 - @atom:1269 12.011 - @atom:1270 12.011 - @atom:1271 12.011 - @atom:9999 32.065 - @atom:9998 1.008 - @atom:9997 32.065 - @atom:9996 1.008 - @atom:9995 0.00000000000000001 - @atom:9994 32.065 - @atom:9993 1.008 - @atom:9992 0.00000000000000001 - @atom:9991 32.065 - @atom:9989 32.065 - @atom:9990 1.008 - @atom:9988 1.008 - @atom:9987 32.065 - @atom:9986 1.008 - @atom:9985 0.00000000000000001 - } # (end of atom masses) - - - # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ---------- - # Each type of atom has a separate ID used for looking up bond parameters - # and a separate ID for looking up 3-body angle interaction parameters - # and a separate ID for looking up 4-body dihedral interaction parameters - # and a separate ID for looking up 4-body improper interaction parameters - # The complete @atom type name includes ALL of these ID numbers. There's - # no need to force the end-user to type the complete name of each atom. - # The "replace" command used below informs moltemplate that the short - # @atom names we have been using above are equivalent to the complete - # @atom names used below: - - replace{ @atom:1 @atom:1_bH~_aH~_dH~_iH~ } - replace{ @atom:2 @atom:2_bHe_aHe_dHe_iHe } - replace{ @atom:3 @atom:3_bLi_aLi_dLi_iLi } - replace{ @atom:4 @atom:4_bBe_aBe_dBe_iBe } - replace{ @atom:5 @atom:5_bB~_aB~_dB~_iB~ } - replace{ @atom:6 @atom:6_bC~_aC~_dC~_iC~ } - replace{ @atom:7 @atom:7_bN~_aN~_dN~_iN~ } - replace{ @atom:8 @atom:8_bO~_aO~_dO~_iO~ } - replace{ @atom:9 @atom:9_bF~_aF~_dF~_iF~ } - replace{ @atom:10 @atom:10_bNe_aNe_dNe_iNe } - replace{ @atom:11 @atom:11_bNa_aNa_dNa_iNa } - replace{ @atom:12 @atom:12_bMg_aMg_dMg_iMg } - replace{ @atom:13 @atom:13_bAl_aAl_dAl_iAl } - replace{ @atom:14 @atom:14_bSi_aSi_dSi_iSi } - replace{ @atom:15 @atom:15_bP~_aP~_dP~_iP~ } - replace{ @atom:16 @atom:16_bS~_aS~_dS~_iS~ } - replace{ @atom:17 @atom:17_bCl_aCl_dCl_iCl } - replace{ @atom:18 @atom:18_bAr_aAr_dAr_iAr } - replace{ @atom:20 @atom:20_bNe_aNe_dNe_iNe } - replace{ @atom:35 @atom:35_bBr_aBr_dBr_iBr } - replace{ @atom:53 @atom:53_bI~_aI~_dI~_iI~ } - replace{ @atom:54 @atom:54_bCT_aCT_dCT_iCT } - replace{ @atom:55 @atom:55_bCT_aCT_dCT_iCT } - replace{ @atom:56 @atom:56_bCT_aCT_dCT_iCT } - replace{ @atom:57 @atom:57_bCT_aCT_dCT_iCT } - replace{ @atom:58 @atom:58_bCT_aCT_dCT_iCT } - replace{ @atom:59 @atom:59_bCT_aCT_dCT_iCT } - replace{ @atom:60 @atom:60_bHC_aHC_dHC_iHC } - replace{ @atom:61 @atom:61_bCT_aCT_dCT_iCT } - replace{ @atom:62 @atom:62_bCT_aCT_dCT_iCT } - replace{ @atom:63 @atom:63_bCT_aCT_dCT_iCT } - replace{ @atom:64 @atom:64_bCT_aCT_dCT_iCT } - replace{ @atom:66 @atom:66_bC4_aC4_dC4_iC4 } - replace{ @atom:67 @atom:67_bC3_aC3_dC3_iC3 } - replace{ @atom:68 @atom:68_bC3_aC3_dC3_iC3 } - replace{ @atom:69 @atom:69_bC3_aC3_dC3_iC3 } - replace{ @atom:70 @atom:70_bC3_aC3_dC3_iC3 } - replace{ @atom:71 @atom:71_bC2_aC2_dC2_iC2 } - replace{ @atom:72 @atom:72_bC9_aC9_dC9_iC9 } - replace{ @atom:73 @atom:73_bCH_aCH_dCH_iCH } - replace{ @atom:74 @atom:74_bC8_aC8_dC8_iC8 } - replace{ @atom:75 @atom:75_bCD_aCD_dCD_iCD } - replace{ @atom:76 @atom:76_bCT_aCT_dCT_iCT } - replace{ @atom:77 @atom:77_bC7_aC7_dC7_iC7 } - replace{ @atom:78 @atom:78_bOH_aOH_dOH_iOH } - replace{ @atom:79 @atom:79_bHO_aHO_dHO_iHO } - replace{ @atom:80 @atom:80_bC3_aC3_dC3_iC3 } - replace{ @atom:81 @atom:81_bC2_aC2_dC2_iC2 } - replace{ @atom:82 @atom:82_bSH_aSH_dSH_iSH } - replace{ @atom:83 @atom:83_bSH_aSH_dSH_iSH } - replace{ @atom:84 @atom:84_bS~_aS~_dS~_iS~ } - replace{ @atom:85 @atom:85_bS~_aS~_dS~_iS~ } - replace{ @atom:86 @atom:86_bHS_aHS_dHS_iHS } - replace{ @atom:87 @atom:87_bHS_aHS_dHS_iHS } - replace{ @atom:88 @atom:88_bC3_aC3_dC3_iC3 } - replace{ @atom:89 @atom:89_bC2_aC2_dC2_iC2 } - replace{ @atom:90 @atom:90_bC3_aC3_dC3_iC3 } - replace{ @atom:91 @atom:91_bC2_aC2_dC2_iC2 } - replace{ @atom:92 @atom:92_bC3_aC3_dC3_iC3 } - replace{ @atom:93 @atom:93_bC2_aC2_dC2_iC2 } - replace{ @atom:94 @atom:94_bNZ_aNZ_dNZ_iNZ } - replace{ @atom:95 @atom:95_bCZ_aCZ_dCZ_iCZ } - replace{ @atom:96 @atom:96_bC3_aC3_dC3_iC3 } - replace{ @atom:100 @atom:100_bDM_aDM_dDM_iDM } - replace{ @atom:101 @atom:101_bHe_aHe_dHe_iHe } - replace{ @atom:102 @atom:102_bNe_aNe_dNe_iNe } - replace{ @atom:103 @atom:103_bAr_aAr_dAr_iAr } - replace{ @atom:104 @atom:104_bKr_aKr_dKr_iKr } - replace{ @atom:105 @atom:105_bXe_aXe_dXe_iXe } - replace{ @atom:106 @atom:106_bCH_aCH_dCH_iCH } - replace{ @atom:107 @atom:107_bCT_aCT_dCT_iCT } - replace{ @atom:108 @atom:108_bOS_aOS_dOS_iOS } - replace{ @atom:109 @atom:109_bC3_aC3_dC3_iC3 } - replace{ @atom:110 @atom:110_bC2_aC2_dC2_iC2 } - replace{ @atom:118 @atom:118_bC2_aC2_dC2_iC2 } - replace{ @atom:119 @atom:119_bCl_aCl_dCl_iCl } - replace{ @atom:120 @atom:120_bCH_aCH_dCH_iCH } - replace{ @atom:121 @atom:121_bCl_aCl_dCl_iCl } - replace{ @atom:122 @atom:122_bCT_aCT_dCT_iCT } - replace{ @atom:123 @atom:123_bCl_aCl_dCl_iCl } - replace{ @atom:124 @atom:124_bSZ_aSZ_dSZ_iSZ } - replace{ @atom:125 @atom:125_bOY_aOY_dOY_iOY } - replace{ @atom:126 @atom:126_bC3_aC3_dC3_iC3 } - replace{ @atom:127 @atom:127_bNT_aNT_dNT_iNT } - replace{ @atom:128 @atom:128_bH~_aH~_dH~_iH~ } - replace{ @atom:129 @atom:129_bO~_aO~_dO~_iO~ } - replace{ @atom:130 @atom:130_bN~_aN~_dN~_iN~ } - replace{ @atom:131 @atom:131_bC~_aC~_dC~_iC~ } - replace{ @atom:132 @atom:132_bC3_aC3_dC3_iC3 } - replace{ @atom:135 @atom:135_bCT_aCT_dCT_iCT } - replace{ @atom:136 @atom:136_bCT_aCT_dCT_iCT } - replace{ @atom:137 @atom:137_bCT_aCT_dCT_iCT } - replace{ @atom:138 @atom:138_bCT_aCT_dCT_iCT } - replace{ @atom:139 @atom:139_bCT_aCT_dCT_iCT } - replace{ @atom:140 @atom:140_bHC_aHC_dHC_iHC } - replace{ @atom:141 @atom:141_bCM_aCM_dCM_iCM } - replace{ @atom:142 @atom:142_bCM_aCM_dCM_iCM } - replace{ @atom:143 @atom:143_bCM_aCM_dCM_iCM } - replace{ @atom:144 @atom:144_bHC_aHC_dHC_iHC } - replace{ @atom:145 @atom:145_bCA_aCA_dCA_iCA } - replace{ @atom:146 @atom:146_bHA_aHA_dHA_iHA } - replace{ @atom:147 @atom:147_bCB_aCB_dCB_iCB } - replace{ @atom:148 @atom:148_bCT_aCT_dCT_iCT } - replace{ @atom:149 @atom:149_bCT_aCT_dCT_iCT } - replace{ @atom:150 @atom:150_bC=_aC=_dC=_iC= } - replace{ @atom:151 @atom:151_bCl_aCl_dCl_iCl } - replace{ @atom:152 @atom:152_bCT_aCT_dCT_iCT } - replace{ @atom:153 @atom:153_bHC_aHC_dHC_iHC } - replace{ @atom:154 @atom:154_bOH_aOH_dOH_iOH } - replace{ @atom:155 @atom:155_bHO_aHO_dHO_iHO } - replace{ @atom:156 @atom:156_bHC_aHC_dHC_iHC } - replace{ @atom:157 @atom:157_bCT_aCT_dCT_iCT } - replace{ @atom:158 @atom:158_bCT_aCT_dCT_iCT } - replace{ @atom:159 @atom:159_bCT_aCT_dCT_iCT } - replace{ @atom:160 @atom:160_bOH_aOH_dOH_iOH } - replace{ @atom:165 @atom:165_bCA_aCA_dCA_iCA } - replace{ @atom:166 @atom:166_bCA_aCA_dCA_iCA } - replace{ @atom:167 @atom:167_bOH_aOH_dOH_iOH } - replace{ @atom:168 @atom:168_bHO_aHO_dHO_iHO } - replace{ @atom:169 @atom:169_bOH_aOH_dOH_iOH } - replace{ @atom:170 @atom:170_bHO_aHO_dHO_iHO } - replace{ @atom:171 @atom:171_bOH_aOH_dOH_iOH } - replace{ @atom:172 @atom:172_bHO_aHO_dHO_iHO } - replace{ @atom:173 @atom:173_bCT_aCT_dCT_iCT } - replace{ @atom:174 @atom:174_bCT_aCT_dCT_iCT } - replace{ @atom:175 @atom:175_bCT_aCT_dCT_iCT } - replace{ @atom:176 @atom:176_bHC_aHC_dHC_iHC } - replace{ @atom:177 @atom:177_bOS_aOS_dOS_iOS } - replace{ @atom:178 @atom:178_bC=_aC=_dC=_iC= } - replace{ @atom:179 @atom:179_bOS_aOS_dOS_iOS } - replace{ @atom:180 @atom:180_bOS_aOS_dOS_iOS } - replace{ @atom:181 @atom:181_bCT_aCT_dCT_iCT } - replace{ @atom:182 @atom:182_bCT_aCT_dCT_iCT } - replace{ @atom:183 @atom:183_bCT_aCT_dCT_iCT } - replace{ @atom:184 @atom:184_bCT_aCT_dCT_iCT } - replace{ @atom:185 @atom:185_bHC_aHC_dHC_iHC } - replace{ @atom:186 @atom:186_bOS_aOS_dOS_iOS } - replace{ @atom:187 @atom:187_bOH_aOH_dOH_iOH } - replace{ @atom:188 @atom:188_bHO_aHO_dHO_iHO } - replace{ @atom:189 @atom:189_bCO_aCO_dCO_iCO } - replace{ @atom:190 @atom:190_bHC_aHC_dHC_iHC } - replace{ @atom:191 @atom:191_bCO_aCO_dCO_iCO } - replace{ @atom:192 @atom:192_bHC_aHC_dHC_iHC } - replace{ @atom:193 @atom:193_bCO_aCO_dCO_iCO } - replace{ @atom:194 @atom:194_bHC_aHC_dHC_iHC } - replace{ @atom:195 @atom:195_bCO_aCO_dCO_iCO } - replace{ @atom:196 @atom:196_bHC_aHC_dHC_iHC } - replace{ @atom:197 @atom:197_bCO_aCO_dCO_iCO } - replace{ @atom:198 @atom:198_bCO_aCO_dCO_iCO } - replace{ @atom:199 @atom:199_bCA_aCA_dCA_iCA } - replace{ @atom:200 @atom:200_bSH_aSH_dSH_iSH } - replace{ @atom:201 @atom:201_bSH_aSH_dSH_iSH } - replace{ @atom:202 @atom:202_bS~_aS~_dS~_iS~ } - replace{ @atom:203 @atom:203_bS~_aS~_dS~_iS~ } - replace{ @atom:204 @atom:204_bHS_aHS_dHS_iHS } - replace{ @atom:205 @atom:205_bHS_aHS_dHS_iHS } - replace{ @atom:206 @atom:206_bCT_aCT_dCT_iCT } - replace{ @atom:207 @atom:207_bCT_aCT_dCT_iCT } - replace{ @atom:208 @atom:208_bCT_aCT_dCT_iCT } - replace{ @atom:209 @atom:209_bCT_aCT_dCT_iCT } - replace{ @atom:210 @atom:210_bCT_aCT_dCT_iCT } - replace{ @atom:211 @atom:211_bCT_aCT_dCT_iCT } - replace{ @atom:212 @atom:212_bCT_aCT_dCT_iCT } - replace{ @atom:213 @atom:213_bCT_aCT_dCT_iCT } - replace{ @atom:214 @atom:214_bCT_aCT_dCT_iCT } - replace{ @atom:215 @atom:215_bCT_aCT_dCT_iCT } - replace{ @atom:216 @atom:216_bCT_aCT_dCT_iCT } - replace{ @atom:217 @atom:217_bCT_aCT_dCT_iCT } - replace{ @atom:218 @atom:218_bCT_aCT_dCT_iCT } - replace{ @atom:219 @atom:219_bCT_aCT_dCT_iCT } - replace{ @atom:220 @atom:220_bCT_aCT_dCT_iCT } - replace{ @atom:221 @atom:221_bCA_aCA_dCA_iCA } - replace{ @atom:222 @atom:222_bS~_aS~_dS~_iS~ } - replace{ @atom:223 @atom:223_bCT_aCT_dCT_iCT } - replace{ @atom:224 @atom:224_bCT_aCT_dCT_iCT } - replace{ @atom:225 @atom:225_bCT_aCT_dCT_iCT } - replace{ @atom:226 @atom:226_bCl_aCl_dCl_iCl } - replace{ @atom:227 @atom:227_bCM_aCM_dCM_iCM } - replace{ @atom:228 @atom:228_bCA_aCA_dCA_iCA } - replace{ @atom:229 @atom:229_bCT_aCT_dCT_iCT } - replace{ @atom:230 @atom:230_bCT_aCT_dCT_iCT } - replace{ @atom:231 @atom:231_bC~_aC~_dC~_iC~ } - replace{ @atom:232 @atom:232_bC~_aC~_dC~_iC~ } - replace{ @atom:233 @atom:233_bC~_aC~_dC~_iC~ } - replace{ @atom:234 @atom:234_bC~_aC~_dC~_iC~ } - replace{ @atom:235 @atom:235_bC~_aC~_dC~_iC~ } - replace{ @atom:236 @atom:236_bO~_aO~_dO~_iO~ } - replace{ @atom:237 @atom:237_bN~_aN~_dN~_iN~ } - replace{ @atom:238 @atom:238_bN~_aN~_dN~_iN~ } - replace{ @atom:239 @atom:239_bN~_aN~_dN~_iN~ } - replace{ @atom:240 @atom:240_bH~_aH~_dH~_iH~ } - replace{ @atom:241 @atom:241_bH~_aH~_dH~_iH~ } - replace{ @atom:242 @atom:242_bCT_aCT_dCT_iCT } - replace{ @atom:243 @atom:243_bCT_aCT_dCT_iCT } - replace{ @atom:244 @atom:244_bCT_aCT_dCT_iCT } - replace{ @atom:245 @atom:245_bCT_aCT_dCT_iCT } - replace{ @atom:246 @atom:246_bCT_aCT_dCT_iCT } - replace{ @atom:247 @atom:247_bC~_aC~_dC~_iC~ } - replace{ @atom:248 @atom:248_bO~_aO~_dO~_iO~ } - replace{ @atom:249 @atom:249_bN~_aN~_dN~_iN~ } - replace{ @atom:250 @atom:250_bH~_aH~_dH~_iH~ } - replace{ @atom:251 @atom:251_bN~_aN~_dN~_iN~ } - replace{ @atom:252 @atom:252_bC~_aC~_dC~_iC~ } - replace{ @atom:253 @atom:253_bO~_aO~_dO~_iO~ } - replace{ @atom:254 @atom:254_bH~_aH~_dH~_iH~ } - replace{ @atom:255 @atom:255_bHC_aHC_dHC_iHC } - replace{ @atom:256 @atom:256_bCT_aCT_dCT_iCT } - replace{ @atom:257 @atom:257_bCT_aCT_dCT_iCT } - replace{ @atom:258 @atom:258_bCT_aCT_dCT_iCT } - replace{ @atom:259 @atom:259_bCT_aCT_dCT_iCT } - replace{ @atom:260 @atom:260_bCA_aCA_dCA_iCA } - replace{ @atom:261 @atom:261_bCZ_aCZ_dCZ_iCZ } - replace{ @atom:262 @atom:262_bNZ_aNZ_dNZ_iNZ } - replace{ @atom:263 @atom:263_bCA_aCA_dCA_iCA } - replace{ @atom:264 @atom:264_bCl_aCl_dCl_iCl } - replace{ @atom:265 @atom:265_bN~_aN~_dN~_iN~ } - replace{ @atom:266 @atom:266_bCA_aCA_dCA_iCA } - replace{ @atom:267 @atom:267_bC~_aC~_dC~_iC~ } - replace{ @atom:268 @atom:268_bOH_aOH_dOH_iOH } - replace{ @atom:269 @atom:269_bO~_aO~_dO~_iO~ } - replace{ @atom:270 @atom:270_bHO_aHO_dHO_iHO } - replace{ @atom:271 @atom:271_bC~_aC~_dC~_iC~ } - replace{ @atom:272 @atom:272_bO2_aO2_dO2_iO2 } - replace{ @atom:273 @atom:273_bCT_aCT_dCT_iCT } - replace{ @atom:274 @atom:274_bCT_aCT_dCT_iCT } - replace{ @atom:275 @atom:275_bCT_aCT_dCT_iCT } - replace{ @atom:276 @atom:276_bCT_aCT_dCT_iCT } - replace{ @atom:277 @atom:277_bC~_aC~_dC~_iC~ } - replace{ @atom:278 @atom:278_bO~_aO~_dO~_iO~ } - replace{ @atom:279 @atom:279_bHC_aHC_dHC_iHC } - replace{ @atom:280 @atom:280_bC~_aC~_dC~_iC~ } - replace{ @atom:281 @atom:281_bO~_aO~_dO~_iO~ } - replace{ @atom:282 @atom:282_bHC_aHC_dHC_iHC } - replace{ @atom:283 @atom:283_bCT_aCT_dCT_iCT } - replace{ @atom:284 @atom:284_bCT_aCT_dCT_iCT } - replace{ @atom:285 @atom:285_bCT_aCT_dCT_iCT } - replace{ @atom:286 @atom:286_bN3_aN3_dN3_iN3 } - replace{ @atom:287 @atom:287_bN3_aN3_dN3_iN3 } - replace{ @atom:288 @atom:288_bN3_aN3_dN3_iN3 } - replace{ @atom:289 @atom:289_bH3_aH3_dH3_iH3 } - replace{ @atom:290 @atom:290_bH3_aH3_dH3_iH3 } - replace{ @atom:291 @atom:291_bCT_aCT_dCT_iCT } - replace{ @atom:292 @atom:292_bCT_aCT_dCT_iCT } - replace{ @atom:293 @atom:293_bCT_aCT_dCT_iCT } - replace{ @atom:294 @atom:294_bCT_aCT_dCT_iCT } - replace{ @atom:295 @atom:295_bCT_aCT_dCT_iCT } - replace{ @atom:296 @atom:296_bCT_aCT_dCT_iCT } - replace{ @atom:297 @atom:297_bCT_aCT_dCT_iCT } - replace{ @atom:298 @atom:298_bCT_aCT_dCT_iCT } - replace{ @atom:299 @atom:299_bCT_aCT_dCT_iCT } - replace{ @atom:300 @atom:300_bN2_aN2_dN2_iN2 } - replace{ @atom:301 @atom:301_bH3_aH3_dH3_iH3 } - replace{ @atom:302 @atom:302_bCA_aCA_dCA_iCA } - replace{ @atom:303 @atom:303_bN2_aN2_dN2_iN2 } - replace{ @atom:304 @atom:304_bH3_aH3_dH3_iH3 } - replace{ @atom:305 @atom:305_bCT_aCT_dCT_iCT } - replace{ @atom:306 @atom:306_bCT_aCT_dCT_iCT } - replace{ @atom:307 @atom:307_bCT_aCT_dCT_iCT } - replace{ @atom:308 @atom:308_bCT_aCT_dCT_iCT } - replace{ @atom:309 @atom:309_bN3_aN3_dN3_iN3 } - replace{ @atom:310 @atom:310_bH3_aH3_dH3_iH3 } - replace{ @atom:311 @atom:311_bNC_aNC_dNC_iNC } - replace{ @atom:312 @atom:312_bCA_aCA_dCA_iCA } - replace{ @atom:313 @atom:313_bN2_aN2_dN2_iN2 } - replace{ @atom:314 @atom:314_bH~_aH~_dH~_iH~ } - replace{ @atom:315 @atom:315_bCA_aCA_dCA_iCA } - replace{ @atom:316 @atom:316_bHA_aHA_dHA_iHA } - replace{ @atom:317 @atom:317_bCA_aCA_dCA_iCA } - replace{ @atom:318 @atom:318_bHA_aHA_dHA_iHA } - replace{ @atom:319 @atom:319_bNA_aNA_dNA_iNA } - replace{ @atom:320 @atom:320_bC~_aC~_dC~_iC~ } - replace{ @atom:321 @atom:321_bNA_aNA_dNA_iNA } - replace{ @atom:322 @atom:322_bC~_aC~_dC~_iC~ } - replace{ @atom:323 @atom:323_bCM_aCM_dCM_iCM } - replace{ @atom:324 @atom:324_bCM_aCM_dCM_iCM } - replace{ @atom:325 @atom:325_bH~_aH~_dH~_iH~ } - replace{ @atom:326 @atom:326_bO~_aO~_dO~_iO~ } - replace{ @atom:327 @atom:327_bH~_aH~_dH~_iH~ } - replace{ @atom:328 @atom:328_bO~_aO~_dO~_iO~ } - replace{ @atom:329 @atom:329_bHC_aHC_dHC_iHC } - replace{ @atom:330 @atom:330_bHC_aHC_dHC_iHC } - replace{ @atom:331 @atom:331_bCT_aCT_dCT_iCT } - replace{ @atom:332 @atom:332_bHC_aHC_dHC_iHC } - replace{ @atom:333 @atom:333_bNA_aNA_dNA_iNA } - replace{ @atom:334 @atom:334_bC~_aC~_dC~_iC~ } - replace{ @atom:335 @atom:335_bNC_aNC_dNC_iNC } - replace{ @atom:336 @atom:336_bCA_aCA_dCA_iCA } - replace{ @atom:337 @atom:337_bCM_aCM_dCM_iCM } - replace{ @atom:338 @atom:338_bCM_aCM_dCM_iCM } - replace{ @atom:339 @atom:339_bH~_aH~_dH~_iH~ } - replace{ @atom:340 @atom:340_bO~_aO~_dO~_iO~ } - replace{ @atom:341 @atom:341_bN2_aN2_dN2_iN2 } - replace{ @atom:342 @atom:342_bH~_aH~_dH~_iH~ } - replace{ @atom:343 @atom:343_bH~_aH~_dH~_iH~ } - replace{ @atom:344 @atom:344_bHC_aHC_dHC_iHC } - replace{ @atom:345 @atom:345_bHA_aHA_dHA_iHA } - replace{ @atom:346 @atom:346_bNC_aNC_dNC_iNC } - replace{ @atom:347 @atom:347_bCQ_aCQ_dCQ_iCQ } - replace{ @atom:348 @atom:348_bNC_aNC_dNC_iNC } - replace{ @atom:349 @atom:349_bCB_aCB_dCB_iCB } - replace{ @atom:350 @atom:350_bCB_aCB_dCB_iCB } - replace{ @atom:351 @atom:351_bCA_aCA_dCA_iCA } - replace{ @atom:352 @atom:352_bNB_aNB_dNB_iNB } - replace{ @atom:353 @atom:353_bCR_aCR_dCR_iCR } - replace{ @atom:354 @atom:354_bNA_aNA_dNA_iNA } - replace{ @atom:355 @atom:355_bHA_aHA_dHA_iHA } - replace{ @atom:356 @atom:356_bN2_aN2_dN2_iN2 } - replace{ @atom:357 @atom:357_bH~_aH~_dH~_iH~ } - replace{ @atom:358 @atom:358_bH~_aH~_dH~_iH~ } - replace{ @atom:359 @atom:359_bHA_aHA_dHA_iHA } - replace{ @atom:360 @atom:360_bH~_aH~_dH~_iH~ } - replace{ @atom:361 @atom:361_bNA_aNA_dNA_iNA } - replace{ @atom:362 @atom:362_bCA_aCA_dCA_iCA } - replace{ @atom:363 @atom:363_bNC_aNC_dNC_iNC } - replace{ @atom:364 @atom:364_bCB_aCB_dCB_iCB } - replace{ @atom:365 @atom:365_bCB_aCB_dCB_iCB } - replace{ @atom:366 @atom:366_bC~_aC~_dC~_iC~ } - replace{ @atom:367 @atom:367_bH~_aH~_dH~_iH~ } - replace{ @atom:368 @atom:368_bN2_aN2_dN2_iN2 } - replace{ @atom:369 @atom:369_bH~_aH~_dH~_iH~ } - replace{ @atom:370 @atom:370_bO~_aO~_dO~_iO~ } - replace{ @atom:371 @atom:371_bCT_aCT_dCT_iCT } - replace{ @atom:372 @atom:372_bHC_aHC_dHC_iHC } - replace{ @atom:373 @atom:373_bCT_aCT_dCT_iCT } - replace{ @atom:374 @atom:374_bHC_aHC_dHC_iHC } - replace{ @atom:375 @atom:375_bCT_aCT_dCT_iCT } - replace{ @atom:376 @atom:376_bHC_aHC_dHC_iHC } - replace{ @atom:377 @atom:377_bNA_aNA_dNA_iNA } - replace{ @atom:378 @atom:378_bC~_aC~_dC~_iC~ } - replace{ @atom:379 @atom:379_bNA_aNA_dNA_iNA } - replace{ @atom:380 @atom:380_bCA_aCA_dCA_iCA } - replace{ @atom:381 @atom:381_bCM_aCM_dCM_iCM } - replace{ @atom:382 @atom:382_bCM_aCM_dCM_iCM } - replace{ @atom:383 @atom:383_bH~_aH~_dH~_iH~ } - replace{ @atom:384 @atom:384_bO~_aO~_dO~_iO~ } - replace{ @atom:385 @atom:385_bH~_aH~_dH~_iH~ } - replace{ @atom:386 @atom:386_bN2_aN2_dN2_iN2 } - replace{ @atom:387 @atom:387_bH~_aH~_dH~_iH~ } - replace{ @atom:388 @atom:388_bH~_aH~_dH~_iH~ } - replace{ @atom:389 @atom:389_bHA_aHA_dHA_iHA } - replace{ @atom:390 @atom:390_bHA_aHA_dHA_iHA } - replace{ @atom:391 @atom:391_bCT_aCT_dCT_iCT } - replace{ @atom:392 @atom:392_bHC_aHC_dHC_iHC } - replace{ @atom:393 @atom:393_bP~_aP~_dP~_iP~ } - replace{ @atom:394 @atom:394_bO2_aO2_dO2_iO2 } - replace{ @atom:395 @atom:395_bOS_aOS_dOS_iOS } - replace{ @atom:396 @atom:396_bCT_aCT_dCT_iCT } - replace{ @atom:397 @atom:397_bCM_aCM_dCM_iCM } - replace{ @atom:398 @atom:398_bCl_aCl_dCl_iCl } - replace{ @atom:399 @atom:399_bCM_aCM_dCM_iCM } - replace{ @atom:400 @atom:400_bF~_aF~_dF~_iF~ } - replace{ @atom:401 @atom:401_bCl_aCl_dCl_iCl } - replace{ @atom:402 @atom:402_bBr_aBr_dBr_iBr } - replace{ @atom:403 @atom:403_bI~_aI~_dI~_iI~ } - replace{ @atom:405 @atom:405_bN3_aN3_dN3_iN3 } - replace{ @atom:406 @atom:406_bLi_aLi_dLi_iLi } - replace{ @atom:407 @atom:407_bNa_aNa_dNa_iNa } - replace{ @atom:408 @atom:408_bK~_aK~_dK~_iK~ } - replace{ @atom:409 @atom:409_bRb_aRb_dRb_iRb } - replace{ @atom:410 @atom:410_bCs_aCs_dCs_iCs } - replace{ @atom:411 @atom:411_bMg_aMg_dMg_iMg } - replace{ @atom:412 @atom:412_bCa_aCa_dCa_iCa } - replace{ @atom:413 @atom:413_bSr_aSr_dSr_iSr } - replace{ @atom:414 @atom:414_bBa_aBa_dBa_iBa } - replace{ @atom:415 @atom:415_bC3_aC3_dC3_iC3 } - replace{ @atom:416 @atom:416_bHC_aHC_dHC_iHC } - replace{ @atom:417 @atom:417_bSH_aSH_dSH_iSH } - replace{ @atom:418 @atom:418_bC3_aC3_dC3_iC3 } - replace{ @atom:419 @atom:419_bHC_aHC_dHC_iHC } - replace{ @atom:420 @atom:420_bOH_aOH_dOH_iOH } - replace{ @atom:421 @atom:421_bCT_aCT_dCT_iCT } - replace{ @atom:422 @atom:422_bHC_aHC_dHC_iHC } - replace{ @atom:423 @atom:423_bCZ_aCZ_dCZ_iCZ } - replace{ @atom:424 @atom:424_bNZ_aNZ_dNZ_iNZ } - replace{ @atom:425 @atom:425_bC3_aC3_dC3_iC3 } - replace{ @atom:426 @atom:426_bHC_aHC_dHC_iHC } - replace{ @atom:427 @atom:427_bNC_aNC_dNC_iNC } - replace{ @atom:428 @atom:428_bH~_aH~_dH~_iH~ } - replace{ @atom:429 @atom:429_bC3_aC3_dC3_iC3 } - replace{ @atom:430 @atom:430_bHC_aHC_dHC_iHC } - replace{ @atom:431 @atom:431_bCT_aCT_dCT_iCT } - replace{ @atom:432 @atom:432_bHC_aHC_dHC_iHC } - replace{ @atom:433 @atom:433_bLP_aLP_dLP_iLP } - replace{ @atom:434 @atom:434_bOH_aOH_dOH_iOH } - replace{ @atom:435 @atom:435_bHO_aHO_dHO_iHO } - replace{ @atom:436 @atom:436_bU~_aU~_dU~_iU~ } - replace{ @atom:437 @atom:437_bOU_aOU_dOU_iOU } - replace{ @atom:438 @atom:438_bCT_aCT_dCT_iCT } - replace{ @atom:439 @atom:439_bOS_aOS_dOS_iOS } - replace{ @atom:440 @atom:440_bP~_aP~_dP~_iP~ } - replace{ @atom:441 @atom:441_bO2_aO2_dO2_iO2 } - replace{ @atom:442 @atom:442_bOS_aOS_dOS_iOS } - replace{ @atom:443 @atom:443_bCT_aCT_dCT_iCT } - replace{ @atom:444 @atom:444_bHC_aHC_dHC_iHC } - replace{ @atom:445 @atom:445_bP~_aP~_dP~_iP~ } - replace{ @atom:446 @atom:446_bO2_aO2_dO2_iO2 } - replace{ @atom:447 @atom:447_bOS_aOS_dOS_iOS } - replace{ @atom:448 @atom:448_bCT_aCT_dCT_iCT } - replace{ @atom:449 @atom:449_bHC_aHC_dHC_iHC } - replace{ @atom:450 @atom:450_bP~_aP~_dP~_iP~ } - replace{ @atom:451 @atom:451_bO2_aO2_dO2_iO2 } - replace{ @atom:452 @atom:452_bOS_aOS_dOS_iOS } - replace{ @atom:453 @atom:453_bCT_aCT_dCT_iCT } - replace{ @atom:454 @atom:454_bHC_aHC_dHC_iHC } - replace{ @atom:455 @atom:455_bCT_aCT_dCT_iCT } - replace{ @atom:456 @atom:456_bHC_aHC_dHC_iHC } - replace{ @atom:457 @atom:457_bCA_aCA_dCA_iCA } - replace{ @atom:458 @atom:458_bCT_aCT_dCT_iCT } - replace{ @atom:459 @atom:459_bHC_aHC_dHC_iHC } - replace{ @atom:460 @atom:460_bCA_aCA_dCA_iCA } - replace{ @atom:461 @atom:461_bCT_aCT_dCT_iCT } - replace{ @atom:462 @atom:462_bHC_aHC_dHC_iHC } - replace{ @atom:463 @atom:463_bCA_aCA_dCA_iCA } - replace{ @atom:464 @atom:464_bCT_aCT_dCT_iCT } - replace{ @atom:465 @atom:465_bC~_aC~_dC~_iC~ } - replace{ @atom:466 @atom:466_bO~_aO~_dO~_iO~ } - replace{ @atom:467 @atom:467_bOS_aOS_dOS_iOS } - replace{ @atom:468 @atom:468_bCT_aCT_dCT_iCT } - replace{ @atom:469 @atom:469_bHC_aHC_dHC_iHC } - replace{ @atom:470 @atom:470_bC~_aC~_dC~_iC~ } - replace{ @atom:471 @atom:471_bC~_aC~_dC~_iC~ } - replace{ @atom:472 @atom:472_bCA_aCA_dCA_iCA } - replace{ @atom:473 @atom:473_bOS_aOS_dOS_iOS } - replace{ @atom:474 @atom:474_bSY_aSY_dSY_iSY } - replace{ @atom:475 @atom:475_bOY_aOY_dOY_iOY } - replace{ @atom:476 @atom:476_bCT_aCT_dCT_iCT } - replace{ @atom:477 @atom:477_bHC_aHC_dHC_iHC } - replace{ @atom:478 @atom:478_bN~_aN~_dN~_iN~ } - replace{ @atom:479 @atom:479_bH~_aH~_dH~_iH~ } - replace{ @atom:480 @atom:480_bN~_aN~_dN~_iN~ } - replace{ @atom:481 @atom:481_bH~_aH~_dH~_iH~ } - replace{ @atom:482 @atom:482_bCT_aCT_dCT_iCT } - replace{ @atom:483 @atom:483_bHC_aHC_dHC_iHC } - replace{ @atom:484 @atom:484_bCT_aCT_dCT_iCT } - replace{ @atom:485 @atom:485_bHC_aHC_dHC_iHC } - replace{ @atom:486 @atom:486_bCT_aCT_dCT_iCT } - replace{ @atom:487 @atom:487_bHC_aHC_dHC_iHC } - replace{ @atom:488 @atom:488_bCA_aCA_dCA_iCA } - replace{ @atom:489 @atom:489_bCA_aCA_dCA_iCA } - replace{ @atom:490 @atom:490_bCT_aCT_dCT_iCT } - replace{ @atom:491 @atom:491_bCT_aCT_dCT_iCT } - replace{ @atom:492 @atom:492_bCT_aCT_dCT_iCT } - replace{ @atom:493 @atom:493_bSY_aSY_dSY_iSY } - replace{ @atom:494 @atom:494_bOY_aOY_dOY_iOY } - replace{ @atom:495 @atom:495_bSZ_aSZ_dSZ_iSZ } - replace{ @atom:496 @atom:496_bSZ_aSZ_dSZ_iSZ } - replace{ @atom:497 @atom:497_bOY_aOY_dOY_iOY } - replace{ @atom:498 @atom:498_bCT_aCT_dCT_iCT } - replace{ @atom:499 @atom:499_bCT_aCT_dCT_iCT } - replace{ @atom:500 @atom:500_bCS_aCS_dCS_iCS } - replace{ @atom:501 @atom:501_bCB_aCB_dCB_iCB } - replace{ @atom:502 @atom:502_bCN_aCN_dCN_iCN } - replace{ @atom:503 @atom:503_bNA_aNA_dNA_iNA } - replace{ @atom:504 @atom:504_bH~_aH~_dH~_iH~ } - replace{ @atom:505 @atom:505_bCT_aCT_dCT_iCT } - replace{ @atom:506 @atom:506_bCR_aCR_dCR_iCR } - replace{ @atom:507 @atom:507_bCV_aCV_dCV_iCV } - replace{ @atom:508 @atom:508_bCW_aCW_dCW_iCW } - replace{ @atom:509 @atom:509_bCR_aCR_dCR_iCR } - replace{ @atom:510 @atom:510_bCX_aCX_dCX_iCX } - replace{ @atom:511 @atom:511_bNB_aNB_dNB_iNB } - replace{ @atom:512 @atom:512_bNA_aNA_dNA_iNA } - replace{ @atom:513 @atom:513_bH~_aH~_dH~_iH~ } - replace{ @atom:514 @atom:514_bCW_aCW_dCW_iCW } - replace{ @atom:515 @atom:515_bCT_aCT_dCT_iCT } - replace{ @atom:516 @atom:516_bCT_aCT_dCT_iCT } - replace{ @atom:517 @atom:517_bCM_aCM_dCM_iCM } - replace{ @atom:518 @atom:518_bCM_aCM_dCM_iCM } - replace{ @atom:519 @atom:519_bC!_aC!_dC!_iC! } - replace{ @atom:520 @atom:520_bNC_aNC_dNC_iNC } - replace{ @atom:521 @atom:521_bCA_aCA_dCA_iCA } - replace{ @atom:522 @atom:522_bCA_aCA_dCA_iCA } - replace{ @atom:523 @atom:523_bCA_aCA_dCA_iCA } - replace{ @atom:524 @atom:524_bHA_aHA_dHA_iHA } - replace{ @atom:525 @atom:525_bHA_aHA_dHA_iHA } - replace{ @atom:526 @atom:526_bHA_aHA_dHA_iHA } - replace{ @atom:527 @atom:527_bNC_aNC_dNC_iNC } - replace{ @atom:528 @atom:528_bCA_aCA_dCA_iCA } - replace{ @atom:529 @atom:529_bHA_aHA_dHA_iHA } - replace{ @atom:530 @atom:530_bNC_aNC_dNC_iNC } - replace{ @atom:531 @atom:531_bCQ_aCQ_dCQ_iCQ } - replace{ @atom:532 @atom:532_bCA_aCA_dCA_iCA } - replace{ @atom:533 @atom:533_bCA_aCA_dCA_iCA } - replace{ @atom:534 @atom:534_bHA_aHA_dHA_iHA } - replace{ @atom:535 @atom:535_bHA_aHA_dHA_iHA } - replace{ @atom:536 @atom:536_bHA_aHA_dHA_iHA } - replace{ @atom:537 @atom:537_bNC_aNC_dNC_iNC } - replace{ @atom:538 @atom:538_bCA_aCA_dCA_iCA } - replace{ @atom:539 @atom:539_bCA_aCA_dCA_iCA } - replace{ @atom:540 @atom:540_bHA_aHA_dHA_iHA } - replace{ @atom:541 @atom:541_bHA_aHA_dHA_iHA } - replace{ @atom:542 @atom:542_bNA_aNA_dNA_iNA } - replace{ @atom:543 @atom:543_bCW_aCW_dCW_iCW } - replace{ @atom:544 @atom:544_bCS_aCS_dCS_iCS } - replace{ @atom:545 @atom:545_bH~_aH~_dH~_iH~ } - replace{ @atom:546 @atom:546_bHA_aHA_dHA_iHA } - replace{ @atom:547 @atom:547_bHA_aHA_dHA_iHA } - replace{ @atom:548 @atom:548_bNA_aNA_dNA_iNA } - replace{ @atom:549 @atom:549_bNB_aNB_dNB_iNB } - replace{ @atom:550 @atom:550_bCU_aCU_dCU_iCU } - replace{ @atom:551 @atom:551_bCS_aCS_dCS_iCS } - replace{ @atom:552 @atom:552_bCW_aCW_dCW_iCW } - replace{ @atom:553 @atom:553_bH~_aH~_dH~_iH~ } - replace{ @atom:554 @atom:554_bHA_aHA_dHA_iHA } - replace{ @atom:555 @atom:555_bHA_aHA_dHA_iHA } - replace{ @atom:556 @atom:556_bHA_aHA_dHA_iHA } - replace{ @atom:557 @atom:557_bNA_aNA_dNA_iNA } - replace{ @atom:558 @atom:558_bCR_aCR_dCR_iCR } - replace{ @atom:559 @atom:559_bNB_aNB_dNB_iNB } - replace{ @atom:560 @atom:560_bCV_aCV_dCV_iCV } - replace{ @atom:561 @atom:561_bCW_aCW_dCW_iCW } - replace{ @atom:562 @atom:562_bH~_aH~_dH~_iH~ } - replace{ @atom:563 @atom:563_bHA_aHA_dHA_iHA } - replace{ @atom:564 @atom:564_bHA_aHA_dHA_iHA } - replace{ @atom:565 @atom:565_bHA_aHA_dHA_iHA } - replace{ @atom:566 @atom:566_bOA_aOA_dOA_iOA } - replace{ @atom:567 @atom:567_bCW_aCW_dCW_iCW } - replace{ @atom:568 @atom:568_bCS_aCS_dCS_iCS } - replace{ @atom:569 @atom:569_bHA_aHA_dHA_iHA } - replace{ @atom:570 @atom:570_bHA_aHA_dHA_iHA } - replace{ @atom:571 @atom:571_bOS_aOS_dOS_iOS } - replace{ @atom:572 @atom:572_bCR_aCR_dCR_iCR } - replace{ @atom:573 @atom:573_bNB_aNB_dNB_iNB } - replace{ @atom:574 @atom:574_bCV_aCV_dCV_iCV } - replace{ @atom:575 @atom:575_bCW_aCW_dCW_iCW } - replace{ @atom:576 @atom:576_bHA_aHA_dHA_iHA } - replace{ @atom:577 @atom:577_bHA_aHA_dHA_iHA } - replace{ @atom:578 @atom:578_bHA_aHA_dHA_iHA } - replace{ @atom:579 @atom:579_bOS_aOS_dOS_iOS } - replace{ @atom:580 @atom:580_bNB_aNB_dNB_iNB } - replace{ @atom:581 @atom:581_bCU_aCU_dCU_iCU } - replace{ @atom:582 @atom:582_bCS_aCS_dCS_iCS } - replace{ @atom:583 @atom:583_bCW_aCW_dCW_iCW } - replace{ @atom:584 @atom:584_bHA_aHA_dHA_iHA } - replace{ @atom:585 @atom:585_bHA_aHA_dHA_iHA } - replace{ @atom:586 @atom:586_bHA_aHA_dHA_iHA } - replace{ @atom:587 @atom:587_bNA_aNA_dNA_iNA } - replace{ @atom:588 @atom:588_bCW_aCW_dCW_iCW } - replace{ @atom:589 @atom:589_bCS_aCS_dCS_iCS } - replace{ @atom:590 @atom:590_bCA_aCA_dCA_iCA } - replace{ @atom:591 @atom:591_bCA_aCA_dCA_iCA } - replace{ @atom:592 @atom:592_bCA_aCA_dCA_iCA } - replace{ @atom:593 @atom:593_bCA_aCA_dCA_iCA } - replace{ @atom:594 @atom:594_bCW_aCW_dCW_iCW } - replace{ @atom:595 @atom:595_bCS_aCS_dCS_iCS } - replace{ @atom:596 @atom:596_bH~_aH~_dH~_iH~ } - replace{ @atom:597 @atom:597_bHA_aHA_dHA_iHA } - replace{ @atom:598 @atom:598_bHA_aHA_dHA_iHA } - replace{ @atom:599 @atom:599_bHA_aHA_dHA_iHA } - replace{ @atom:600 @atom:600_bHA_aHA_dHA_iHA } - replace{ @atom:601 @atom:601_bHA_aHA_dHA_iHA } - replace{ @atom:602 @atom:602_bHA_aHA_dHA_iHA } - replace{ @atom:603 @atom:603_bNC_aNC_dNC_iNC } - replace{ @atom:604 @atom:604_bCA_aCA_dCA_iCA } - replace{ @atom:605 @atom:605_bCA_aCA_dCA_iCA } - replace{ @atom:606 @atom:606_bCA_aCA_dCA_iCA } - replace{ @atom:607 @atom:607_bCA_aCA_dCA_iCA } - replace{ @atom:608 @atom:608_bCA_aCA_dCA_iCA } - replace{ @atom:609 @atom:609_bCA_aCA_dCA_iCA } - replace{ @atom:610 @atom:610_bCA_aCA_dCA_iCA } - replace{ @atom:611 @atom:611_bCA_aCA_dCA_iCA } - replace{ @atom:612 @atom:612_bCA_aCA_dCA_iCA } - replace{ @atom:613 @atom:613_bHA_aHA_dHA_iHA } - replace{ @atom:614 @atom:614_bHA_aHA_dHA_iHA } - replace{ @atom:615 @atom:615_bHA_aHA_dHA_iHA } - replace{ @atom:616 @atom:616_bHA_aHA_dHA_iHA } - replace{ @atom:617 @atom:617_bHA_aHA_dHA_iHA } - replace{ @atom:618 @atom:618_bHA_aHA_dHA_iHA } - replace{ @atom:619 @atom:619_bHA_aHA_dHA_iHA } - replace{ @atom:620 @atom:620_bNC_aNC_dNC_iNC } - replace{ @atom:621 @atom:621_bCQ_aCQ_dCQ_iCQ } - replace{ @atom:622 @atom:622_bNC_aNC_dNC_iNC } - replace{ @atom:623 @atom:623_bCB_aCB_dCB_iCB } - replace{ @atom:624 @atom:624_bCB_aCB_dCB_iCB } - replace{ @atom:625 @atom:625_bCA_aCA_dCA_iCA } - replace{ @atom:626 @atom:626_bNB_aNB_dNB_iNB } - replace{ @atom:627 @atom:627_bCR_aCR_dCR_iCR } - replace{ @atom:628 @atom:628_bNA_aNA_dNA_iNA } - replace{ @atom:629 @atom:629_bHA_aHA_dHA_iHA } - replace{ @atom:630 @atom:630_bHA_aHA_dHA_iHA } - replace{ @atom:631 @atom:631_bHA_aHA_dHA_iHA } - replace{ @atom:632 @atom:632_bH~_aH~_dH~_iH~ } - replace{ @atom:633 @atom:633_bSA_aSA_dSA_iSA } - replace{ @atom:634 @atom:634_bCR_aCR_dCR_iCR } - replace{ @atom:635 @atom:635_bNB_aNB_dNB_iNB } - replace{ @atom:636 @atom:636_bCV_aCV_dCV_iCV } - replace{ @atom:637 @atom:637_bCW_aCW_dCW_iCW } - replace{ @atom:638 @atom:638_bHA_aHA_dHA_iHA } - replace{ @atom:639 @atom:639_bHA_aHA_dHA_iHA } - replace{ @atom:640 @atom:640_bHA_aHA_dHA_iHA } - replace{ @atom:641 @atom:641_bNC_aNC_dNC_iNC } - replace{ @atom:642 @atom:642_bCQ_aCQ_dCQ_iCQ } - replace{ @atom:643 @atom:643_bHA_aHA_dHA_iHA } - replace{ @atom:644 @atom:644_bCA_aCA_dCA_iCA } - replace{ @atom:645 @atom:645_bCT_aCT_dCT_iCT } - replace{ @atom:646 @atom:646_bNC_aNC_dNC_iNC } - replace{ @atom:647 @atom:647_bCA_aCA_dCA_iCA } - replace{ @atom:648 @atom:648_bCA_aCA_dCA_iCA } - replace{ @atom:649 @atom:649_bCA_aCA_dCA_iCA } - replace{ @atom:650 @atom:650_bCA_aCA_dCA_iCA } - replace{ @atom:651 @atom:651_bCA_aCA_dCA_iCA } - replace{ @atom:652 @atom:652_bCA_aCA_dCA_iCA } - replace{ @atom:653 @atom:653_bHA_aHA_dHA_iHA } - replace{ @atom:654 @atom:654_bHA_aHA_dHA_iHA } - replace{ @atom:655 @atom:655_bHA_aHA_dHA_iHA } - replace{ @atom:656 @atom:656_bHA_aHA_dHA_iHA } - replace{ @atom:657 @atom:657_bNA_aNA_dNA_iNA } - replace{ @atom:658 @atom:658_bCR_aCR_dCR_iCR } - replace{ @atom:659 @atom:659_bNB_aNB_dNB_iNB } - replace{ @atom:660 @atom:660_bCV_aCV_dCV_iCV } - replace{ @atom:661 @atom:661_bCW_aCW_dCW_iCW } - replace{ @atom:662 @atom:662_bCT_aCT_dCT_iCT } - replace{ @atom:663 @atom:663_bHA_aHA_dHA_iHA } - replace{ @atom:664 @atom:664_bHA_aHA_dHA_iHA } - replace{ @atom:665 @atom:665_bHA_aHA_dHA_iHA } - replace{ @atom:666 @atom:666_bHC_aHC_dHC_iHC } - replace{ @atom:667 @atom:667_bCT_aCT_dCT_iCT } - replace{ @atom:668 @atom:668_bCT_aCT_dCT_iCT } - replace{ @atom:669 @atom:669_bCT_aCT_dCT_iCT } - replace{ @atom:670 @atom:670_bCT_aCT_dCT_iCT } - replace{ @atom:671 @atom:671_bCT_aCT_dCT_iCT } - replace{ @atom:672 @atom:672_bCT_aCT_dCT_iCT } - replace{ @atom:673 @atom:673_bCT_aCT_dCT_iCT } - replace{ @atom:674 @atom:674_bCT_aCT_dCT_iCT } - replace{ @atom:675 @atom:675_bCT_aCT_dCT_iCT } - replace{ @atom:676 @atom:676_bCT_aCT_dCT_iCT } - replace{ @atom:677 @atom:677_bCT_aCT_dCT_iCT } - replace{ @atom:678 @atom:678_bCT_aCT_dCT_iCT } - replace{ @atom:679 @atom:679_bCT_aCT_dCT_iCT } - replace{ @atom:680 @atom:680_bCT_aCT_dCT_iCT } - replace{ @atom:681 @atom:681_bCT_aCT_dCT_iCT } - replace{ @atom:682 @atom:682_bSH_aSH_dSH_iSH } - replace{ @atom:683 @atom:683_bHS_aHS_dHS_iHS } - replace{ @atom:684 @atom:684_bCA_aCA_dCA_iCA } - replace{ @atom:685 @atom:685_bC^_aC^_dC^_iC^ } - replace{ @atom:686 @atom:686_bN^_aN^_dN^_iN^ } - replace{ @atom:687 @atom:687_bCY_aCY_dCY_iCY } - replace{ @atom:688 @atom:688_bCY_aCY_dCY_iCY } - replace{ @atom:689 @atom:689_bCT_aCT_dCT_iCT } - replace{ @atom:690 @atom:690_bC!_aC!_dC!_iC! } - replace{ @atom:691 @atom:691_bC!_aC!_dC!_iC! } - replace{ @atom:692 @atom:692_bC!_aC!_dC!_iC! } - replace{ @atom:693 @atom:693_bC!_aC!_dC!_iC! } - replace{ @atom:694 @atom:694_bC!_aC!_dC!_iC! } - replace{ @atom:695 @atom:695_bC!_aC!_dC!_iC! } - replace{ @atom:696 @atom:696_bS~_aS~_dS~_iS~ } - replace{ @atom:697 @atom:697_bAc_aAc_dAc_iAc } - replace{ @atom:698 @atom:698_bTh_aTh_dTh_iTh } - replace{ @atom:699 @atom:699_bAm_aAm_dAm_iAm } - replace{ @atom:700 @atom:700_bC+_aC+_dC+_iC+ } - replace{ @atom:701 @atom:701_bCT_aCT_dCT_iCT } - replace{ @atom:702 @atom:702_bHC_aHC_dHC_iHC } - replace{ @atom:703 @atom:703_bLa_aLa_dLa_iLa } - replace{ @atom:704 @atom:704_bNd_aNd_dNd_iNd } - replace{ @atom:705 @atom:705_bEu_aEu_dEu_iEu } - replace{ @atom:706 @atom:706_bGd_aGd_dGd_iGd } - replace{ @atom:707 @atom:707_bYb_aYb_dYb_iYb } - replace{ @atom:708 @atom:708_bCM_aCM_dCM_iCM } - replace{ @atom:709 @atom:709_bCl_aCl_dCl_iCl } - replace{ @atom:710 @atom:710_bHC_aHC_dHC_iHC } - replace{ @atom:711 @atom:711_bCY_aCY_dCY_iCY } - replace{ @atom:712 @atom:712_bCY_aCY_dCY_iCY } - replace{ @atom:713 @atom:713_bCY_aCY_dCY_iCY } - replace{ @atom:714 @atom:714_bCY_aCY_dCY_iCY } - replace{ @atom:715 @atom:715_bCY_aCY_dCY_iCY } - replace{ @atom:716 @atom:716_bCY_aCY_dCY_iCY } - replace{ @atom:718 @atom:718_bCA_aCA_dCA_iCA } - replace{ @atom:719 @atom:719_bF~_aF~_dF~_iF~ } - replace{ @atom:720 @atom:720_bCA_aCA_dCA_iCA } - replace{ @atom:721 @atom:721_bF~_aF~_dF~_iF~ } - replace{ @atom:722 @atom:722_bBr_aBr_dBr_iBr } - replace{ @atom:723 @atom:723_bC2_aC2_dC2_iC2 } - replace{ @atom:724 @atom:724_bCA_aCA_dCA_iCA } - replace{ @atom:725 @atom:725_bCT_aCT_dCT_iCT } - replace{ @atom:726 @atom:726_bF~_aF~_dF~_iF~ } - replace{ @atom:727 @atom:727_bCA_aCA_dCA_iCA } - replace{ @atom:728 @atom:728_bF~_aF~_dF~_iF~ } - replace{ @atom:729 @atom:729_bCA_aCA_dCA_iCA } - replace{ @atom:730 @atom:730_bBr_aBr_dBr_iBr } - replace{ @atom:731 @atom:731_bCA_aCA_dCA_iCA } - replace{ @atom:732 @atom:732_bI~_aI~_dI~_iI~ } - replace{ @atom:733 @atom:733_bCY_aCY_dCY_iCY } - replace{ @atom:734 @atom:734_bSH_aSH_dSH_iSH } - replace{ @atom:735 @atom:735_bCA_aCA_dCA_iCA } - replace{ @atom:736 @atom:736_bCA_aCA_dCA_iCA } - replace{ @atom:737 @atom:737_bCA_aCA_dCA_iCA } - replace{ @atom:738 @atom:738_bCA_aCA_dCA_iCA } - replace{ @atom:739 @atom:739_bCA_aCA_dCA_iCA } - replace{ @atom:740 @atom:740_bHA_aHA_dHA_iHA } - replace{ @atom:741 @atom:741_bHA_aHA_dHA_iHA } - replace{ @atom:742 @atom:742_bCA_aCA_dCA_iCA } - replace{ @atom:743 @atom:743_bN2_aN2_dN2_iN2 } - replace{ @atom:744 @atom:744_bH~_aH~_dH~_iH~ } - replace{ @atom:745 @atom:745_bH~_aH~_dH~_iH~ } - replace{ @atom:746 @atom:746_bHA_aHA_dHA_iHA } - replace{ @atom:747 @atom:747_bCT_aCT_dCT_iCT } - replace{ @atom:748 @atom:748_bCT_aCT_dCT_iCT } - replace{ @atom:749 @atom:749_bNY_aNY_dNY_iNY } - replace{ @atom:750 @atom:750_bNC_aNC_dNC_iNC } - replace{ @atom:751 @atom:751_bNY_aNY_dNY_iNY } - replace{ @atom:752 @atom:752_bCA_aCA_dCA_iCA } - replace{ @atom:753 @atom:753_bNZ_aNZ_dNZ_iNZ } - replace{ @atom:754 @atom:754_bCZ_aCZ_dCZ_iCZ } - replace{ @atom:755 @atom:755_bCT_aCT_dCT_iCT } - replace{ @atom:756 @atom:756_bCT_aCT_dCT_iCT } - replace{ @atom:757 @atom:757_bCT_aCT_dCT_iCT } - replace{ @atom:758 @atom:758_bCT_aCT_dCT_iCT } - replace{ @atom:759 @atom:759_bHC_aHC_dHC_iHC } - replace{ @atom:760 @atom:760_bNO_aNO_dNO_iNO } - replace{ @atom:761 @atom:761_bON_aON_dON_iON } - replace{ @atom:762 @atom:762_bCT_aCT_dCT_iCT } - replace{ @atom:763 @atom:763_bHC_aHC_dHC_iHC } - replace{ @atom:764 @atom:764_bCT_aCT_dCT_iCT } - replace{ @atom:765 @atom:765_bCT_aCT_dCT_iCT } - replace{ @atom:766 @atom:766_bCT_aCT_dCT_iCT } - replace{ @atom:767 @atom:767_bNO_aNO_dNO_iNO } - replace{ @atom:768 @atom:768_bCA_aCA_dCA_iCA } - replace{ @atom:769 @atom:769_bCT_aCT_dCT_iCT } - replace{ @atom:770 @atom:770_bNC_aNC_dNC_iNC } - replace{ @atom:771 @atom:771_bO~_aO~_dO~_iO~ } - replace{ @atom:772 @atom:772_bC~_aC~_dC~_iC~ } - replace{ @atom:773 @atom:773_bOS_aOS_dOS_iOS } - replace{ @atom:774 @atom:774_bCT_aCT_dCT_iCT } - replace{ @atom:775 @atom:775_bCT_aCT_dCT_iCT } - replace{ @atom:776 @atom:776_bCT_aCT_dCT_iCT } - replace{ @atom:777 @atom:777_bHC_aHC_dHC_iHC } - replace{ @atom:778 @atom:778_bHC_aHC_dHC_iHC } - replace{ @atom:779 @atom:779_bHC_aHC_dHC_iHC } - replace{ @atom:780 @atom:780_bOS_aOS_dOS_iOS } - replace{ @atom:781 @atom:781_bP+_aP+_dP+_iP+ } - replace{ @atom:782 @atom:782_bCT_aCT_dCT_iCT } - replace{ @atom:783 @atom:783_bCT_aCT_dCT_iCT } - replace{ @atom:784 @atom:784_bHC_aHC_dHC_iHC } - replace{ @atom:785 @atom:785_bP~_aP~_dP~_iP~ } - replace{ @atom:786 @atom:786_bF~_aF~_dF~_iF~ } - replace{ @atom:787 @atom:787_bN~_aN~_dN~_iN~ } - replace{ @atom:788 @atom:788_bO~_aO~_dO~_iO~ } - replace{ @atom:789 @atom:789_bCT_aCT_dCT_iCT } - replace{ @atom:790 @atom:790_bCA_aCA_dCA_iCA } - replace{ @atom:791 @atom:791_bCF_aCF_dCF_iCF } - replace{ @atom:792 @atom:792_bF~_aF~_dF~_iF~ } - replace{ @atom:793 @atom:793_bCA_aCA_dCA_iCA } - replace{ @atom:794 @atom:794_bHC_aHC_dHC_iHC } - replace{ @atom:798 @atom:798_bCT_aCT_dCT_iCT } - replace{ @atom:799 @atom:799_bHC_aHC_dHC_iHC } - replace{ @atom:900 @atom:900_bNT_aNT_dNT_iNT } - replace{ @atom:901 @atom:901_bNT_aNT_dNT_iNT } - replace{ @atom:902 @atom:902_bNT_aNT_dNT_iNT } - replace{ @atom:903 @atom:903_bCT_aCT_dCT_iCT } - replace{ @atom:904 @atom:904_bCT_aCT_dCT_iCT } - replace{ @atom:905 @atom:905_bCT_aCT_dCT_iCT } - replace{ @atom:906 @atom:906_bCT_aCT_dCT_iCT } - replace{ @atom:907 @atom:907_bCT_aCT_dCT_iCT } - replace{ @atom:908 @atom:908_bCT_aCT_dCT_iCT } - replace{ @atom:909 @atom:909_bH~_aH~_dH~_iH~ } - replace{ @atom:910 @atom:910_bH~_aH~_dH~_iH~ } - replace{ @atom:911 @atom:911_bHC_aHC_dHC_iHC } - replace{ @atom:912 @atom:912_bCT_aCT_dCT_iCT } - replace{ @atom:913 @atom:913_bCT_aCT_dCT_iCT } - replace{ @atom:914 @atom:914_bCT_aCT_dCT_iCT } - replace{ @atom:915 @atom:915_bCT_aCT_dCT_iCT } - replace{ @atom:916 @atom:916_bCA_aCA_dCA_iCA } - replace{ @atom:917 @atom:917_bCA_aCA_dCA_iCA } - replace{ @atom:918 @atom:918_bCA_aCA_dCA_iCA } - replace{ @atom:919 @atom:919_bCT_aCT_dCT_iCT } - replace{ @atom:920 @atom:920_bCT_aCT_dCT_iCT } - replace{ @atom:921 @atom:921_bCT_aCT_dCT_iCT } - replace{ @atom:922 @atom:922_bCT_aCT_dCT_iCT } - replace{ @atom:923 @atom:923_bCT_aCT_dCT_iCT } - replace{ @atom:924 @atom:924_bCT_aCT_dCT_iCT } - replace{ @atom:925 @atom:925_bCZ_aCZ_dCZ_iCZ } - replace{ @atom:926 @atom:926_bHC_aHC_dHC_iHC } - replace{ @atom:927 @atom:927_bCT_aCT_dCT_iCT } - replace{ @atom:928 @atom:928_bCT_aCT_dCT_iCT } - replace{ @atom:929 @atom:929_bCT_aCT_dCT_iCT } - replace{ @atom:930 @atom:930_bCT_aCT_dCT_iCT } - replace{ @atom:931 @atom:931_bCO_aCO_dCO_iCO } - replace{ @atom:932 @atom:932_bCO_aCO_dCO_iCO } - replace{ @atom:933 @atom:933_bCO_aCO_dCO_iCO } - replace{ @atom:934 @atom:934_bOH_aOH_dOH_iOH } - replace{ @atom:935 @atom:935_bHO_aHO_dHO_iHO } - replace{ @atom:936 @atom:936_bN§_aN§_dN§_iN§ } - replace{ @atom:937 @atom:937_bN§_aN§_dN§_iN§ } - replace{ @atom:938 @atom:938_bN§_aN§_dN§_iN§ } - replace{ @atom:939 @atom:939_bCZ_aCZ_dCZ_iCZ } - replace{ @atom:940 @atom:940_bN3_aN3_dN3_iN3 } - replace{ @atom:941 @atom:941_bH3_aH3_dH3_iH3 } - replace{ @atom:942 @atom:942_bCT_aCT_dCT_iCT } - replace{ @atom:943 @atom:943_bCT_aCT_dCT_iCT } - replace{ @atom:944 @atom:944_bCT_aCT_dCT_iCT } - replace{ @atom:945 @atom:945_bCT_aCT_dCT_iCT } - replace{ @atom:946 @atom:946_bCW_aCW_dCW_iCW } - replace{ @atom:947 @atom:947_bCS_aCS_dCS_iCS } - replace{ @atom:948 @atom:948_bC!_aC!_dC!_iC! } - replace{ @atom:949 @atom:949_bC!_aC!_dC!_iC! } - replace{ @atom:950 @atom:950_bHC_aHC_dHC_iHC } - replace{ @atom:951 @atom:951_bCT_aCT_dCT_iCT } - replace{ @atom:952 @atom:952_bC~_aC~_dC~_iC~ } - replace{ @atom:953 @atom:953_bN3_aN3_dN3_iN3 } - replace{ @atom:954 @atom:954_bO2_aO2_dO2_iO2 } - replace{ @atom:955 @atom:955_bH3_aH3_dH3_iH3 } - replace{ @atom:956 @atom:956_bF~_aF~_dF~_iF~ } - replace{ @atom:957 @atom:957_bCT_aCT_dCT_iCT } - replace{ @atom:958 @atom:958_bHC_aHC_dHC_iHC } - replace{ @atom:959 @atom:959_bCT_aCT_dCT_iCT } - replace{ @atom:960 @atom:960_bCT_aCT_dCT_iCT } - replace{ @atom:961 @atom:961_bCF_aCF_dCF_iCF } - replace{ @atom:962 @atom:962_bCF_aCF_dCF_iCF } - replace{ @atom:963 @atom:963_bCF_aCF_dCF_iCF } - replace{ @atom:964 @atom:964_bCF_aCF_dCF_iCF } - replace{ @atom:965 @atom:965_bF~_aF~_dF~_iF~ } - replace{ @atom:966 @atom:966_bCT_aCT_dCT_iCT } - replace{ @atom:967 @atom:967_bHC_aHC_dHC_iHC } - replace{ @atom:968 @atom:968_bCT_aCT_dCT_iCT } - replace{ @atom:969 @atom:969_bCT_aCT_dCT_iCT } - replace{ @atom:970 @atom:970_bCl_aCl_dCl_iCl } - replace{ @atom:971 @atom:971_bCT_aCT_dCT_iCT } - replace{ @atom:972 @atom:972_bHC_aHC_dHC_iHC } - replace{ @atom:973 @atom:973_bCT_aCT_dCT_iCT } - replace{ @atom:974 @atom:974_bCT_aCT_dCT_iCT } - replace{ @atom:975 @atom:975_bBr_aBr_dBr_iBr } - replace{ @atom:976 @atom:976_bCT_aCT_dCT_iCT } - replace{ @atom:977 @atom:977_bHC_aHC_dHC_iHC } - replace{ @atom:978 @atom:978_bCT_aCT_dCT_iCT } - replace{ @atom:979 @atom:979_bCT_aCT_dCT_iCT } - replace{ @atom:980 @atom:980_bF~_aF~_dF~_iF~ } - replace{ @atom:981 @atom:981_bCl_aCl_dCl_iCl } - replace{ @atom:982 @atom:982_bBr_aBr_dBr_iBr } - replace{ @atom:983 @atom:983_bCA_aCA_dCA_iCA } - replace{ @atom:984 @atom:984_bOS_aOS_dOS_iOS } - replace{ @atom:985 @atom:985_bCT_aCT_dCT_iCT } - replace{ @atom:986 @atom:986_bF~_aF~_dF~_iF~ } - replace{ @atom:987 @atom:987_bN~_aN~_dN~_iN~ } - replace{ @atom:988 @atom:988_bCA_aCA_dCA_iCA } - replace{ @atom:989 @atom:989_bCT_aCT_dCT_iCT } - replace{ @atom:990 @atom:990_bC~_aC~_dC~_iC~ } - replace{ @atom:991 @atom:991_bC~_aC~_dC~_iC~ } - replace{ @atom:992 @atom:992_bO~_aO~_dO~_iO~ } - replace{ @atom:993 @atom:993_bN~_aN~_dN~_iN~ } - replace{ @atom:994 @atom:994_bH~_aH~_dH~_iH~ } - replace{ @atom:995 @atom:995_bOH_aOH_dOH_iOH } - replace{ @atom:996 @atom:996_bHO_aHO_dHO_iHO } - replace{ @atom:997 @atom:997_bCT_aCT_dCT_iCT } - replace{ @atom:998 @atom:998_bCT_aCT_dCT_iCT } - replace{ @atom:1000 @atom:1000_bC!_aC!_dC!_iC! } - replace{ @atom:1001 @atom:1001_bC!_aC!_dC!_iC! } - replace{ @atom:1002 @atom:1002_bC!_aC!_dC!_iC! } - replace{ @atom:1003 @atom:1003_bC!_aC!_dC!_iC! } - replace{ @atom:1004 @atom:1004_bCA_aCA_dCA_iCA } - replace{ @atom:1005 @atom:1005_bZn_aZn_dZn_iZn } - replace{ @atom:1006 @atom:1006_bXC_aXC_dXC_iXC } - replace{ @atom:1007 @atom:1007_bXB_aXB_dXB_iXB } - replace{ @atom:1008 @atom:1008_bXI_aXI_dXI_iXI } - replace{ @atom:1009 @atom:1009_bCA_aCA_dCA_iCA } - replace{ @atom:1010 @atom:1010_bCl_aCl_dCl_iCl } - replace{ @atom:1011 @atom:1011_bCT_aCT_dCT_iCT } - replace{ @atom:1012 @atom:1012_bCT_aCT_dCT_iCT } - replace{ @atom:1013 @atom:1013_bCT_aCT_dCT_iCT } - replace{ @atom:1014 @atom:1014_bI~_aI~_dI~_iI~ } - replace{ @atom:1015 @atom:1015_bHC_aHC_dHC_iHC } - replace{ @atom:1016 @atom:1016_bCA_aCA_dCA_iCA } - replace{ @atom:1017 @atom:1017_bBr_aBr_dBr_iBr } - replace{ @atom:1018 @atom:1018_bCA_aCA_dCA_iCA } - replace{ @atom:1019 @atom:1019_bI~_aI~_dI~_iI~ } - replace{ @atom:1021 @atom:1021_bN~_aN~_dN~_iN~ } - replace{ @atom:1022 @atom:1022_bCA_aCA_dCA_iCA } - replace{ @atom:1025 @atom:1025_bO^_aO^_dO^_iO^ } - replace{ @atom:1026 @atom:1026_bCY_aCY_dCY_iCY } - replace{ @atom:1027 @atom:1027_bCY_aCY_dCY_iCY } - replace{ @atom:1028 @atom:1028_bCY_aCY_dCY_iCY } - replace{ @atom:1029 @atom:1029_bHC_aHC_dHC_iHC } - replace{ @atom:1032 @atom:1032_bCA_aCA_dCA_iCA } - replace{ @atom:1033 @atom:1033_bN~_aN~_dN~_iN~ } - replace{ @atom:1034 @atom:1034_bCA_aCA_dCA_iCA } - replace{ @atom:1035 @atom:1035_bC~_aC~_dC~_iC~ } - replace{ @atom:1036 @atom:1036_bO~_aO~_dO~_iO~ } - replace{ @atom:1037 @atom:1037_bNM_aNM_dNM_iNM } - replace{ @atom:1038 @atom:1038_bCT_aCT_dCT_iCT } - replace{ @atom:1039 @atom:1039_bCT_aCT_dCT_iCT } - replace{ @atom:1040 @atom:1040_bCT_aCT_dCT_iCT } - replace{ @atom:1041 @atom:1041_bCT_aCT_dCT_iCT } - replace{ @atom:1042 @atom:1042_bHC_aHC_dHC_iHC } - replace{ @atom:1043 @atom:1043_bC~_aC~_dC~_iC~ } - replace{ @atom:1044 @atom:1044_bO~_aO~_dO~_iO~ } - replace{ @atom:1045 @atom:1045_bHC_aHC_dHC_iHC } - replace{ @atom:1049 @atom:1049_bCT_aCT_dCT_iCT } - replace{ @atom:1050 @atom:1050_bCT_aCT_dCT_iCT } - replace{ @atom:1051 @atom:1051_bCT_aCT_dCT_iCT } - replace{ @atom:1052 @atom:1052_bCT_aCT_dCT_iCT } - replace{ @atom:1053 @atom:1053_bCT_aCT_dCT_iCT } - replace{ @atom:1054 @atom:1054_bCT_aCT_dCT_iCT } - replace{ @atom:1055 @atom:1055_bCT_aCT_dCT_iCT } - replace{ @atom:1056 @atom:1056_bCT_aCT_dCT_iCT } - replace{ @atom:1057 @atom:1057_bCT_aCT_dCT_iCT } - replace{ @atom:1058 @atom:1058_bCT_aCT_dCT_iCT } - replace{ @atom:1060 @atom:1060_bSi_aSi_dSi_iSi } - replace{ @atom:1061 @atom:1061_bSi_aSi_dSi_iSi } - replace{ @atom:1062 @atom:1062_bSi_aSi_dSi_iSi } - replace{ @atom:1063 @atom:1063_bSi_aSi_dSi_iSi } - replace{ @atom:1064 @atom:1064_bH~_aH~_dH~_iH~ } - replace{ @atom:1065 @atom:1065_bCT_aCT_dCT_iCT } - replace{ @atom:1066 @atom:1066_bCT_aCT_dCT_iCT } - replace{ @atom:1067 @atom:1067_bCT_aCT_dCT_iCT } - replace{ @atom:1068 @atom:1068_bCT_aCT_dCT_iCT } - replace{ @atom:1069 @atom:1069_bCA_aCA_dCA_iCA } - replace{ @atom:1070 @atom:1070_bSi_aSi_dSi_iSi } - replace{ @atom:1071 @atom:1071_bSi_aSi_dSi_iSi } - replace{ @atom:1072 @atom:1072_bSi_aSi_dSi_iSi } - replace{ @atom:1073 @atom:1073_bOH_aOH_dOH_iOH } - replace{ @atom:1074 @atom:1074_bHO_aHO_dHO_iHO } - replace{ @atom:1075 @atom:1075_bSi_aSi_dSi_iSi } - replace{ @atom:1076 @atom:1076_bSi_aSi_dSi_iSi } - replace{ @atom:1077 @atom:1077_bSi_aSi_dSi_iSi } - replace{ @atom:1078 @atom:1078_bOS_aOS_dOS_iOS } - replace{ @atom:1079 @atom:1079_bSi_aSi_dSi_iSi } - replace{ @atom:1080 @atom:1080_bSi_aSi_dSi_iSi } - replace{ @atom:1081 @atom:1081_bSi_aSi_dSi_iSi } - replace{ @atom:1082 @atom:1082_bSi_aSi_dSi_iSi } - replace{ @atom:1083 @atom:1083_bSi_aSi_dSi_iSi } - replace{ @atom:1084 @atom:1084_bSi_aSi_dSi_iSi } - replace{ @atom:1096 @atom:1096_bCA_aCA_dCA_iCA } - replace{ @atom:1097 @atom:1097_bHA_aHA_dHA_iHA } - replace{ @atom:1098 @atom:1098_bCA_aCA_dCA_iCA } - replace{ @atom:1099 @atom:1099_bHA_aHA_dHA_iHA } - replace{ @atom:1100 @atom:1100_bF~_aF~_dF~_iF~ } - replace{ @atom:1101 @atom:1101_bCl_aCl_dCl_iCl } - replace{ @atom:1102 @atom:1102_bBr_aBr_dBr_iBr } - replace{ @atom:1103 @atom:1103_bI~_aI~_dI~_iI~ } - replace{ @atom:1106 @atom:1106_bLi_aLi_dLi_iLi } - replace{ @atom:1107 @atom:1107_bNa_aNa_dNa_iNa } - replace{ @atom:1108 @atom:1108_bK~_aK~_dK~_iK~ } - replace{ @atom:1109 @atom:1109_bRb_aRb_dRb_iRb } - replace{ @atom:1110 @atom:1110_bCs_aCs_dCs_iCs } - replace{ @atom:1111 @atom:1111_bMg_aMg_dMg_iMg } - replace{ @atom:1112 @atom:1112_bCa_aCa_dCa_iCa } - replace{ @atom:1113 @atom:1113_bSr_aSr_dSr_iSr } - replace{ @atom:1114 @atom:1114_bBa_aBa_dBa_iBa } - replace{ @atom:1120 @atom:1120_bCT_aCT_dCT_iCT } - replace{ @atom:1121 @atom:1121_bCT_aCT_dCT_iCT } - replace{ @atom:1122 @atom:1122_bCT_aCT_dCT_iCT } - replace{ @atom:1123 @atom:1123_bCT_aCT_dCT_iCT } - replace{ @atom:1124 @atom:1124_bHC_aHC_dHC_iHC } - replace{ @atom:1125 @atom:1125_bN3_aN3_dN3_iN3 } - replace{ @atom:1126 @atom:1126_bCA_aCA_dCA_iCA } - replace{ @atom:1127 @atom:1127_bN3_aN3_dN3_iN3 } - replace{ @atom:1128 @atom:1128_bCA_aCA_dCA_iCA } - replace{ @atom:1151 @atom:1151_bC|_aC|_dC|_iC| } - replace{ @atom:1152 @atom:1152_bC|_aC|_dC|_iC| } - replace{ @atom:1153 @atom:1153_bHC_aHC_dHC_iHC } - replace{ @atom:1154 @atom:1154_bCM_aCM_dCM_iCM } - replace{ @atom:1155 @atom:1155_bCM_aCM_dCM_iCM } - replace{ @atom:1156 @atom:1156_bCM_aCM_dCM_iCM } - replace{ @atom:1157 @atom:1157_bC°_aC°_dC°_iC° } - replace{ @atom:1158 @atom:1158_bC°_aC°_dC°_iC° } - replace{ @atom:1159 @atom:1159_bO~_aO~_dO~_iO~ } - replace{ @atom:1160 @atom:1160_bC°_aC°_dC°_iC° } - replace{ @atom:1161 @atom:1161_bO~_aO~_dO~_iO~ } - replace{ @atom:1200 @atom:1200_bCT_aCT_dCT_iCT } - replace{ @atom:1233 @atom:1233_bSA_aSA_dSA_iSA } - replace{ @atom:1234 @atom:1234_bCR_aCR_dCR_iCR } - replace{ @atom:1235 @atom:1235_bNB_aNB_dNB_iNB } - replace{ @atom:1236 @atom:1236_bCV_aCV_dCV_iCV } - replace{ @atom:1237 @atom:1237_bCW_aCW_dCW_iCW } - replace{ @atom:1239 @atom:1239_bHA_aHA_dHA_iHA } - replace{ @atom:1240 @atom:1240_bHA_aHA_dHA_iHA } - replace{ @atom:1260 @atom:1260_bCT_aCT_dCT_iCT } - replace{ @atom:1261 @atom:1261_bCT_aCT_dCT_iCT } - replace{ @atom:1262 @atom:1262_bOH_aOH_dOH_iOH } - replace{ @atom:1263 @atom:1263_bHO_aHO_dHO_iHO } - replace{ @atom:1264 @atom:1264_bF~_aF~_dF~_iF~ } - replace{ @atom:1265 @atom:1265_bHC_aHC_dHC_iHC } - replace{ @atom:1268 @atom:1268_bCY_aCY_dCY_iCY } - replace{ @atom:1269 @atom:1269_bCM_aCM_dCM_iCM } - replace{ @atom:1270 @atom:1270_bCY_aCY_dCY_iCY } - replace{ @atom:1271 @atom:1271_bCZ_aCZ_dCZ_iCZ } - replace{ @atom:9999 @atom:9999_btipO_atipO_dtipO_itipO } - replace{ @atom:9998 @atom:9998_btipH_atipH_dtipH_itipH } - replace{ @atom:9997 @atom:9997_btipO_atipO_dtipO_itipO } - replace{ @atom:9996 @atom:9996_btipH_atipH_dtipH_itipH } - replace{ @atom:9995 @atom:9995_btipM_atipM_dtipM_itipM } - replace{ @atom:9994 @atom:9994_btipO_atipO_dtipO_itipO } - replace{ @atom:9993 @atom:9993_btipH_atipH_dtipH_itipH } - replace{ @atom:9992 @atom:9992_btipL_atipL_dtipL_itipL } - replace{ @atom:9991 @atom:9991_bspcO_aspcO_dspcO_ispcO } - replace{ @atom:9989 @atom:9989_bspcO_aspcO_dspcO_ispcO } - replace{ @atom:9990 @atom:9990_bspcH_aspcH_dspcH_ispcH } - replace{ @atom:9988 @atom:9988_bspcH_aspcH_dspcH_ispcH } - replace{ @atom:9987 @atom:9987_bopcO_aopcO_dopcO_iopcO } - replace{ @atom:9986 @atom:9986_bopcH_aopcH_dopcH_iopcH } - replace{ @atom:9985 @atom:9985_bopcE_aopcE_dopcE_iopcE } - - - # --------------- Non-Bonded interactions: --------------------- - # https://docs.lammps.org/pair_lj.html - # Syntax: - # pair_coeff AtomType1 AtomType2 parameters... - - write_once("In Settings") { - pair_coeff @atom:1_bH~_aH~_dH~_iH~ @atom:1_bH~_aH~_dH~_iH~ 0.030 2.460 - pair_coeff @atom:2_bHe_aHe_dHe_iHe @atom:2_bHe_aHe_dHe_iHe 0.020 2.556 - pair_coeff @atom:3_bLi_aLi_dLi_iLi @atom:3_bLi_aLi_dLi_iLi 0.018 2.126 - pair_coeff @atom:4_bBe_aBe_dBe_iBe @atom:4_bBe_aBe_dBe_iBe 0.05 3.25 - pair_coeff @atom:5_bB~_aB~_dB~_iB~ @atom:5_bB~_aB~_dB~_iB~ 0.05 3.60 - pair_coeff @atom:6_bC~_aC~_dC~_iC~ @atom:6_bC~_aC~_dC~_iC~ 0.068 3.550 - pair_coeff @atom:7_bN~_aN~_dN~_iN~ @atom:7_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:8_bO~_aO~_dO~_iO~ @atom:8_bO~_aO~_dO~_iO~ 0.170 3.000 - pair_coeff @atom:9_bF~_aF~_dF~_iF~ @atom:9_bF~_aF~_dF~_iF~ 0.060 2.900 - pair_coeff @atom:10_bNe_aNe_dNe_iNe @atom:10_bNe_aNe_dNe_iNe 0.069 2.780 - pair_coeff @atom:11_bNa_aNa_dNa_iNa @atom:11_bNa_aNa_dNa_iNa 0.003 3.330 - pair_coeff @atom:12_bMg_aMg_dMg_iMg @atom:12_bMg_aMg_dMg_iMg 0.05 3.40 - pair_coeff @atom:13_bAl_aAl_dAl_iAl @atom:13_bAl_aAl_dAl_iAl 0.10 4.05 - pair_coeff @atom:14_bSi_aSi_dSi_iSi @atom:14_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:15_bP~_aP~_dP~_iP~ @atom:15_bP~_aP~_dP~_iP~ 0.200 3.740 - pair_coeff @atom:16_bS~_aS~_dS~_iS~ @atom:16_bS~_aS~_dS~_iS~ 0.355 3.600 - pair_coeff @atom:17_bCl_aCl_dCl_iCl @atom:17_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:18_bAr_aAr_dAr_iAr @atom:18_bAr_aAr_dAr_iAr 0.234 3.401 - pair_coeff @atom:20_bNe_aNe_dNe_iNe @atom:20_bNe_aNe_dNe_iNe 0.100 2.0 - pair_coeff @atom:35_bBr_aBr_dBr_iBr @atom:35_bBr_aBr_dBr_iBr 0.470 3.470 - pair_coeff @atom:53_bI~_aI~_dI~_iI~ @atom:53_bI~_aI~_dI~_iI~ 0.58 3.55 - pair_coeff @atom:54_bCT_aCT_dCT_iCT @atom:54_bCT_aCT_dCT_iCT 0.066 3.550 - pair_coeff @atom:55_bCT_aCT_dCT_iCT @atom:55_bCT_aCT_dCT_iCT 0.072 3.400 - pair_coeff @atom:56_bCT_aCT_dCT_iCT @atom:56_bCT_aCT_dCT_iCT 0.070 3.340 - pair_coeff @atom:57_bCT_aCT_dCT_iCT @atom:57_bCT_aCT_dCT_iCT 0.066 3.510 - pair_coeff @atom:58_bCT_aCT_dCT_iCT @atom:58_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:59_bCT_aCT_dCT_iCT @atom:59_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:60_bHC_aHC_dHC_iHC @atom:60_bHC_aHC_dHC_iHC 0.026 2.480 - pair_coeff @atom:61_bCT_aCT_dCT_iCT @atom:61_bCT_aCT_dCT_iCT 0.066 3.550 - pair_coeff @atom:62_bCT_aCT_dCT_iCT @atom:62_bCT_aCT_dCT_iCT 0.066 3.510 - pair_coeff @atom:63_bCT_aCT_dCT_iCT @atom:63_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:64_bCT_aCT_dCT_iCT @atom:64_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:66_bC4_aC4_dC4_iC4 @atom:66_bC4_aC4_dC4_iC4 0.294 3.730 - pair_coeff @atom:67_bC3_aC3_dC3_iC3 @atom:67_bC3_aC3_dC3_iC3 0.207 3.775 - pair_coeff @atom:68_bC3_aC3_dC3_iC3 @atom:68_bC3_aC3_dC3_iC3 0.175 3.905 - pair_coeff @atom:69_bC3_aC3_dC3_iC3 @atom:69_bC3_aC3_dC3_iC3 0.160 3.910 - pair_coeff @atom:70_bC3_aC3_dC3_iC3 @atom:70_bC3_aC3_dC3_iC3 0.145 3.960 - pair_coeff @atom:71_bC2_aC2_dC2_iC2 @atom:71_bC2_aC2_dC2_iC2 0.118 3.905 - pair_coeff @atom:72_bC9_aC9_dC9_iC9 @atom:72_bC9_aC9_dC9_iC9 0.140 3.850 - pair_coeff @atom:73_bCH_aCH_dCH_iCH @atom:73_bCH_aCH_dCH_iCH 0.080 3.850 - pair_coeff @atom:74_bC8_aC8_dC8_iC8 @atom:74_bC8_aC8_dC8_iC8 0.115 3.800 - pair_coeff @atom:75_bCD_aCD_dCD_iCD @atom:75_bCD_aCD_dCD_iCD 0.110 3.750 - pair_coeff @atom:76_bCT_aCT_dCT_iCT @atom:76_bCT_aCT_dCT_iCT 0.050 3.800 - pair_coeff @atom:77_bC7_aC7_dC7_iC7 @atom:77_bC7_aC7_dC7_iC7 0.105 3.750 - pair_coeff @atom:78_bOH_aOH_dOH_iOH @atom:78_bOH_aOH_dOH_iOH 0.170 3.070 - pair_coeff @atom:79_bHO_aHO_dHO_iHO @atom:79_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:80_bC3_aC3_dC3_iC3 @atom:80_bC3_aC3_dC3_iC3 0.207 3.775 - pair_coeff @atom:81_bC2_aC2_dC2_iC2 @atom:81_bC2_aC2_dC2_iC2 0.118 3.905 - pair_coeff @atom:82_bSH_aSH_dSH_iSH @atom:82_bSH_aSH_dSH_iSH 0.250 3.700 - pair_coeff @atom:83_bSH_aSH_dSH_iSH @atom:83_bSH_aSH_dSH_iSH 0.250 3.550 - pair_coeff @atom:84_bS~_aS~_dS~_iS~ @atom:84_bS~_aS~_dS~_iS~ 0.250 3.550 - pair_coeff @atom:85_bS~_aS~_dS~_iS~ @atom:85_bS~_aS~_dS~_iS~ 0.250 3.550 - pair_coeff @atom:86_bHS_aHS_dHS_iHS @atom:86_bHS_aHS_dHS_iHS 0.0 0.0 - pair_coeff @atom:87_bHS_aHS_dHS_iHS @atom:87_bHS_aHS_dHS_iHS 0.0 0.0 - pair_coeff @atom:88_bC3_aC3_dC3_iC3 @atom:88_bC3_aC3_dC3_iC3 0.207 3.775 - pair_coeff @atom:89_bC2_aC2_dC2_iC2 @atom:89_bC2_aC2_dC2_iC2 0.118 3.905 - pair_coeff @atom:90_bC3_aC3_dC3_iC3 @atom:90_bC3_aC3_dC3_iC3 0.170 3.800 - pair_coeff @atom:91_bC2_aC2_dC2_iC2 @atom:91_bC2_aC2_dC2_iC2 0.118 3.800 - pair_coeff @atom:92_bC3_aC3_dC3_iC3 @atom:92_bC3_aC3_dC3_iC3 0.170 3.800 - pair_coeff @atom:93_bC2_aC2_dC2_iC2 @atom:93_bC2_aC2_dC2_iC2 0.118 3.800 - pair_coeff @atom:94_bNZ_aNZ_dNZ_iNZ @atom:94_bNZ_aNZ_dNZ_iNZ 0.170 3.200 - pair_coeff @atom:95_bCZ_aCZ_dCZ_iCZ @atom:95_bCZ_aCZ_dCZ_iCZ 0.150 3.650 - pair_coeff @atom:96_bC3_aC3_dC3_iC3 @atom:96_bC3_aC3_dC3_iC3 0.207 3.775 - pair_coeff @atom:100_bDM_aDM_dDM_iDM @atom:100_bDM_aDM_dDM_iDM 0.0 0.0 - pair_coeff @atom:101_bHe_aHe_dHe_iHe @atom:101_bHe_aHe_dHe_iHe 0.020 2.556 - pair_coeff @atom:102_bNe_aNe_dNe_iNe @atom:102_bNe_aNe_dNe_iNe 0.069 2.780 - pair_coeff @atom:103_bAr_aAr_dAr_iAr @atom:103_bAr_aAr_dAr_iAr 0.2339 3.401 - pair_coeff @atom:104_bKr_aKr_dKr_iKr @atom:104_bKr_aKr_dKr_iKr 0.3170 3.624 - pair_coeff @atom:105_bXe_aXe_dXe_iXe @atom:105_bXe_aXe_dXe_iXe 0.4330 3.935 - pair_coeff @atom:106_bCH_aCH_dCH_iCH @atom:106_bCH_aCH_dCH_iCH 0.080 3.850 - pair_coeff @atom:107_bCT_aCT_dCT_iCT @atom:107_bCT_aCT_dCT_iCT 0.050 3.800 - pair_coeff @atom:108_bOS_aOS_dOS_iOS @atom:108_bOS_aOS_dOS_iOS 0.170 3.000 - pair_coeff @atom:109_bC3_aC3_dC3_iC3 @atom:109_bC3_aC3_dC3_iC3 0.170 3.800 - pair_coeff @atom:110_bC2_aC2_dC2_iC2 @atom:110_bC2_aC2_dC2_iC2 0.118 3.800 - pair_coeff @atom:118_bC2_aC2_dC2_iC2 @atom:118_bC2_aC2_dC2_iC2 0.118 3.800 - pair_coeff @atom:119_bCl_aCl_dCl_iCl @atom:119_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:120_bCH_aCH_dCH_iCH @atom:120_bCH_aCH_dCH_iCH 0.080 3.800 - pair_coeff @atom:121_bCl_aCl_dCl_iCl @atom:121_bCl_aCl_dCl_iCl 0.300 3.470 - pair_coeff @atom:122_bCT_aCT_dCT_iCT @atom:122_bCT_aCT_dCT_iCT 0.050 3.800 - pair_coeff @atom:123_bCl_aCl_dCl_iCl @atom:123_bCl_aCl_dCl_iCl 0.266 3.470 - pair_coeff @atom:124_bSZ_aSZ_dSZ_iSZ @atom:124_bSZ_aSZ_dSZ_iSZ 0.395 3.56 - pair_coeff @atom:125_bOY_aOY_dOY_iOY @atom:125_bOY_aOY_dOY_iOY 0.280 2.93 - pair_coeff @atom:126_bC3_aC3_dC3_iC3 @atom:126_bC3_aC3_dC3_iC3 0.160 3.81 - pair_coeff @atom:127_bNT_aNT_dNT_iNT @atom:127_bNT_aNT_dNT_iNT 0.170 3.42 - pair_coeff @atom:128_bH~_aH~_dH~_iH~ @atom:128_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:129_bO~_aO~_dO~_iO~ @atom:129_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:130_bN~_aN~_dN~_iN~ @atom:130_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:131_bC~_aC~_dC~_iC~ @atom:131_bC~_aC~_dC~_iC~ 0.115 3.800 - pair_coeff @atom:132_bC3_aC3_dC3_iC3 @atom:132_bC3_aC3_dC3_iC3 0.170 3.80 - pair_coeff @atom:135_bCT_aCT_dCT_iCT @atom:135_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:136_bCT_aCT_dCT_iCT @atom:136_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:137_bCT_aCT_dCT_iCT @atom:137_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:138_bCT_aCT_dCT_iCT @atom:138_bCT_aCT_dCT_iCT 0.060 3.570 - pair_coeff @atom:139_bCT_aCT_dCT_iCT @atom:139_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:140_bHC_aHC_dHC_iHC @atom:140_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:141_bCM_aCM_dCM_iCM @atom:141_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:142_bCM_aCM_dCM_iCM @atom:142_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:143_bCM_aCM_dCM_iCM @atom:143_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:144_bHC_aHC_dHC_iHC @atom:144_bHC_aHC_dHC_iHC 0.030 2.420 - pair_coeff @atom:145_bCA_aCA_dCA_iCA @atom:145_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:146_bHA_aHA_dHA_iHA @atom:146_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:147_bCB_aCB_dCB_iCB @atom:147_bCB_aCB_dCB_iCB 0.068 3.550 - pair_coeff @atom:148_bCT_aCT_dCT_iCT @atom:148_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:149_bCT_aCT_dCT_iCT @atom:149_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:150_bC=_aC=_dC=_iC= @atom:150_bC=_aC=_dC=_iC= 0.076 3.550 - pair_coeff @atom:151_bCl_aCl_dCl_iCl @atom:151_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:152_bCT_aCT_dCT_iCT @atom:152_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:153_bHC_aHC_dHC_iHC @atom:153_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:154_bOH_aOH_dOH_iOH @atom:154_bOH_aOH_dOH_iOH 0.170 3.120 - pair_coeff @atom:155_bHO_aHO_dHO_iHO @atom:155_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:156_bHC_aHC_dHC_iHC @atom:156_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:157_bCT_aCT_dCT_iCT @atom:157_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:158_bCT_aCT_dCT_iCT @atom:158_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:159_bCT_aCT_dCT_iCT @atom:159_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:160_bOH_aOH_dOH_iOH @atom:160_bOH_aOH_dOH_iOH 0.170 3.150 - pair_coeff @atom:165_bCA_aCA_dCA_iCA @atom:165_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:166_bCA_aCA_dCA_iCA @atom:166_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:167_bOH_aOH_dOH_iOH @atom:167_bOH_aOH_dOH_iOH 0.170 3.070 - pair_coeff @atom:168_bHO_aHO_dHO_iHO @atom:168_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:169_bOH_aOH_dOH_iOH @atom:169_bOH_aOH_dOH_iOH 0.170 3.070 - pair_coeff @atom:170_bHO_aHO_dHO_iHO @atom:170_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:171_bOH_aOH_dOH_iOH @atom:171_bOH_aOH_dOH_iOH 0.170 3.070 - pair_coeff @atom:172_bHO_aHO_dHO_iHO @atom:172_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:173_bCT_aCT_dCT_iCT @atom:173_bCT_aCT_dCT_iCT 0.066 3.510 - pair_coeff @atom:174_bCT_aCT_dCT_iCT @atom:174_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:175_bCT_aCT_dCT_iCT @atom:175_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:176_bHC_aHC_dHC_iHC @atom:176_bHC_aHC_dHC_iHC 0.026 2.480 - pair_coeff @atom:177_bOS_aOS_dOS_iOS @atom:177_bOS_aOS_dOS_iOS 0.140 2.900 - pair_coeff @atom:178_bC=_aC=_dC=_iC= @atom:178_bC=_aC=_dC=_iC= 0.076 3.550 - pair_coeff @atom:179_bOS_aOS_dOS_iOS @atom:179_bOS_aOS_dOS_iOS 0.140 2.900 - pair_coeff @atom:180_bOS_aOS_dOS_iOS @atom:180_bOS_aOS_dOS_iOS 0.120 2.900 - pair_coeff @atom:181_bCT_aCT_dCT_iCT @atom:181_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:182_bCT_aCT_dCT_iCT @atom:182_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:183_bCT_aCT_dCT_iCT @atom:183_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:184_bCT_aCT_dCT_iCT @atom:184_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:185_bHC_aHC_dHC_iHC @atom:185_bHC_aHC_dHC_iHC 0.026 2.480 - pair_coeff @atom:186_bOS_aOS_dOS_iOS @atom:186_bOS_aOS_dOS_iOS 0.140 2.900 - pair_coeff @atom:187_bOH_aOH_dOH_iOH @atom:187_bOH_aOH_dOH_iOH 0.170 3.070 - pair_coeff @atom:188_bHO_aHO_dHO_iHO @atom:188_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:189_bCO_aCO_dCO_iCO @atom:189_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:190_bHC_aHC_dHC_iHC @atom:190_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:191_bCO_aCO_dCO_iCO @atom:191_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:192_bHC_aHC_dHC_iHC @atom:192_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:193_bCO_aCO_dCO_iCO @atom:193_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:194_bHC_aHC_dHC_iHC @atom:194_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:195_bCO_aCO_dCO_iCO @atom:195_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:196_bHC_aHC_dHC_iHC @atom:196_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:197_bCO_aCO_dCO_iCO @atom:197_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:198_bCO_aCO_dCO_iCO @atom:198_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:199_bCA_aCA_dCA_iCA @atom:199_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:200_bSH_aSH_dSH_iSH @atom:200_bSH_aSH_dSH_iSH 0.425 3.600 - pair_coeff @atom:201_bSH_aSH_dSH_iSH @atom:201_bSH_aSH_dSH_iSH 0.250 3.700 - pair_coeff @atom:202_bS~_aS~_dS~_iS~ @atom:202_bS~_aS~_dS~_iS~ 0.355 3.600 - pair_coeff @atom:203_bS~_aS~_dS~_iS~ @atom:203_bS~_aS~_dS~_iS~ 0.355 3.600 - pair_coeff @atom:204_bHS_aHS_dHS_iHS @atom:204_bHS_aHS_dHS_iHS 0.0 0.0 - pair_coeff @atom:205_bHS_aHS_dHS_iHS @atom:205_bHS_aHS_dHS_iHS 0.0 0.0 - pair_coeff @atom:206_bCT_aCT_dCT_iCT @atom:206_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:207_bCT_aCT_dCT_iCT @atom:207_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:208_bCT_aCT_dCT_iCT @atom:208_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:209_bCT_aCT_dCT_iCT @atom:209_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:210_bCT_aCT_dCT_iCT @atom:210_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:211_bCT_aCT_dCT_iCT @atom:211_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:212_bCT_aCT_dCT_iCT @atom:212_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:213_bCT_aCT_dCT_iCT @atom:213_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:214_bCT_aCT_dCT_iCT @atom:214_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:215_bCT_aCT_dCT_iCT @atom:215_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:216_bCT_aCT_dCT_iCT @atom:216_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:217_bCT_aCT_dCT_iCT @atom:217_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:218_bCT_aCT_dCT_iCT @atom:218_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:219_bCT_aCT_dCT_iCT @atom:219_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:220_bCT_aCT_dCT_iCT @atom:220_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:221_bCA_aCA_dCA_iCA @atom:221_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:222_bS~_aS~_dS~_iS~ @atom:222_bS~_aS~_dS~_iS~ 0.355 3.600 - pair_coeff @atom:223_bCT_aCT_dCT_iCT @atom:223_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:224_bCT_aCT_dCT_iCT @atom:224_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:225_bCT_aCT_dCT_iCT @atom:225_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:226_bCl_aCl_dCl_iCl @atom:226_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:227_bCM_aCM_dCM_iCM @atom:227_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:228_bCA_aCA_dCA_iCA @atom:228_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:229_bCT_aCT_dCT_iCT @atom:229_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:230_bCT_aCT_dCT_iCT @atom:230_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:231_bC~_aC~_dC~_iC~ @atom:231_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:232_bC~_aC~_dC~_iC~ @atom:232_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:233_bC~_aC~_dC~_iC~ @atom:233_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:234_bC~_aC~_dC~_iC~ @atom:234_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:235_bC~_aC~_dC~_iC~ @atom:235_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:236_bO~_aO~_dO~_iO~ @atom:236_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:237_bN~_aN~_dN~_iN~ @atom:237_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:238_bN~_aN~_dN~_iN~ @atom:238_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:239_bN~_aN~_dN~_iN~ @atom:239_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:240_bH~_aH~_dH~_iH~ @atom:240_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:241_bH~_aH~_dH~_iH~ @atom:241_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:242_bCT_aCT_dCT_iCT @atom:242_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:243_bCT_aCT_dCT_iCT @atom:243_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:244_bCT_aCT_dCT_iCT @atom:244_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:245_bCT_aCT_dCT_iCT @atom:245_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:246_bCT_aCT_dCT_iCT @atom:246_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:247_bC~_aC~_dC~_iC~ @atom:247_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:248_bO~_aO~_dO~_iO~ @atom:248_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:249_bN~_aN~_dN~_iN~ @atom:249_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:250_bH~_aH~_dH~_iH~ @atom:250_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:251_bN~_aN~_dN~_iN~ @atom:251_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:252_bC~_aC~_dC~_iC~ @atom:252_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:253_bO~_aO~_dO~_iO~ @atom:253_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:254_bH~_aH~_dH~_iH~ @atom:254_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:255_bHC_aHC_dHC_iHC @atom:255_bHC_aHC_dHC_iHC 0.020 2.500 - pair_coeff @atom:256_bCT_aCT_dCT_iCT @atom:256_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:257_bCT_aCT_dCT_iCT @atom:257_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:258_bCT_aCT_dCT_iCT @atom:258_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:259_bCT_aCT_dCT_iCT @atom:259_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:260_bCA_aCA_dCA_iCA @atom:260_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:261_bCZ_aCZ_dCZ_iCZ @atom:261_bCZ_aCZ_dCZ_iCZ 0.150 3.650 - pair_coeff @atom:262_bNZ_aNZ_dNZ_iNZ @atom:262_bNZ_aNZ_dNZ_iNZ 0.170 3.200 - pair_coeff @atom:263_bCA_aCA_dCA_iCA @atom:263_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:264_bCl_aCl_dCl_iCl @atom:264_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:265_bN~_aN~_dN~_iN~ @atom:265_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:266_bCA_aCA_dCA_iCA @atom:266_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:267_bC~_aC~_dC~_iC~ @atom:267_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:268_bOH_aOH_dOH_iOH @atom:268_bOH_aOH_dOH_iOH 0.170 3.000 - pair_coeff @atom:269_bO~_aO~_dO~_iO~ @atom:269_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:270_bHO_aHO_dHO_iHO @atom:270_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:271_bC~_aC~_dC~_iC~ @atom:271_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:272_bO2_aO2_dO2_iO2 @atom:272_bO2_aO2_dO2_iO2 0.210 2.960 - pair_coeff @atom:273_bCT_aCT_dCT_iCT @atom:273_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:274_bCT_aCT_dCT_iCT @atom:274_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:275_bCT_aCT_dCT_iCT @atom:275_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:276_bCT_aCT_dCT_iCT @atom:276_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:277_bC~_aC~_dC~_iC~ @atom:277_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:278_bO~_aO~_dO~_iO~ @atom:278_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:279_bHC_aHC_dHC_iHC @atom:279_bHC_aHC_dHC_iHC 0.030 2.420 - pair_coeff @atom:280_bC~_aC~_dC~_iC~ @atom:280_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:281_bO~_aO~_dO~_iO~ @atom:281_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:282_bHC_aHC_dHC_iHC @atom:282_bHC_aHC_dHC_iHC 0.015 2.420 - pair_coeff @atom:283_bCT_aCT_dCT_iCT @atom:283_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:284_bCT_aCT_dCT_iCT @atom:284_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:285_bCT_aCT_dCT_iCT @atom:285_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:286_bN3_aN3_dN3_iN3 @atom:286_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:287_bN3_aN3_dN3_iN3 @atom:287_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:288_bN3_aN3_dN3_iN3 @atom:288_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:289_bH3_aH3_dH3_iH3 @atom:289_bH3_aH3_dH3_iH3 0.0 0.0 - pair_coeff @atom:290_bH3_aH3_dH3_iH3 @atom:290_bH3_aH3_dH3_iH3 0.0 0.0 - pair_coeff @atom:291_bCT_aCT_dCT_iCT @atom:291_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:292_bCT_aCT_dCT_iCT @atom:292_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:293_bCT_aCT_dCT_iCT @atom:293_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:294_bCT_aCT_dCT_iCT @atom:294_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:295_bCT_aCT_dCT_iCT @atom:295_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:296_bCT_aCT_dCT_iCT @atom:296_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:297_bCT_aCT_dCT_iCT @atom:297_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:298_bCT_aCT_dCT_iCT @atom:298_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:299_bCT_aCT_dCT_iCT @atom:299_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:300_bN2_aN2_dN2_iN2 @atom:300_bN2_aN2_dN2_iN2 0.170 3.250 - pair_coeff @atom:301_bH3_aH3_dH3_iH3 @atom:301_bH3_aH3_dH3_iH3 0.0 0.0 - pair_coeff @atom:302_bCA_aCA_dCA_iCA @atom:302_bCA_aCA_dCA_iCA 0.050 3.550 - pair_coeff @atom:303_bN2_aN2_dN2_iN2 @atom:303_bN2_aN2_dN2_iN2 0.170 3.250 - pair_coeff @atom:304_bH3_aH3_dH3_iH3 @atom:304_bH3_aH3_dH3_iH3 0.0 0.0 - pair_coeff @atom:305_bCT_aCT_dCT_iCT @atom:305_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:306_bCT_aCT_dCT_iCT @atom:306_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:307_bCT_aCT_dCT_iCT @atom:307_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:308_bCT_aCT_dCT_iCT @atom:308_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:309_bN3_aN3_dN3_iN3 @atom:309_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:310_bH3_aH3_dH3_iH3 @atom:310_bH3_aH3_dH3_iH3 0.0 0.0 - pair_coeff @atom:311_bNC_aNC_dNC_iNC @atom:311_bNC_aNC_dNC_iNC 0.17 3.25 - pair_coeff @atom:312_bCA_aCA_dCA_iCA @atom:312_bCA_aCA_dCA_iCA 0.08 3.50 - pair_coeff @atom:313_bN2_aN2_dN2_iN2 @atom:313_bN2_aN2_dN2_iN2 0.17 3.25 - pair_coeff @atom:314_bH~_aH~_dH~_iH~ @atom:314_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:315_bCA_aCA_dCA_iCA @atom:315_bCA_aCA_dCA_iCA 0.08 3.50 - pair_coeff @atom:316_bHA_aHA_dHA_iHA @atom:316_bHA_aHA_dHA_iHA 0.05 2.50 - pair_coeff @atom:317_bCA_aCA_dCA_iCA @atom:317_bCA_aCA_dCA_iCA 0.08 3.50 - pair_coeff @atom:318_bHA_aHA_dHA_iHA @atom:318_bHA_aHA_dHA_iHA 0.05 2.50 - pair_coeff @atom:319_bNA_aNA_dNA_iNA @atom:319_bNA_aNA_dNA_iNA 0.17 3.25 - pair_coeff @atom:320_bC~_aC~_dC~_iC~ @atom:320_bC~_aC~_dC~_iC~ 0.105 3.75 - pair_coeff @atom:321_bNA_aNA_dNA_iNA @atom:321_bNA_aNA_dNA_iNA 0.17 3.25 - pair_coeff @atom:322_bC~_aC~_dC~_iC~ @atom:322_bC~_aC~_dC~_iC~ 0.105 3.75 - pair_coeff @atom:323_bCM_aCM_dCM_iCM @atom:323_bCM_aCM_dCM_iCM 0.08 3.50 - pair_coeff @atom:324_bCM_aCM_dCM_iCM @atom:324_bCM_aCM_dCM_iCM 0.08 3.50 - pair_coeff @atom:325_bH~_aH~_dH~_iH~ @atom:325_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:326_bO~_aO~_dO~_iO~ @atom:326_bO~_aO~_dO~_iO~ 0.210 2.96 - pair_coeff @atom:327_bH~_aH~_dH~_iH~ @atom:327_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:328_bO~_aO~_dO~_iO~ @atom:328_bO~_aO~_dO~_iO~ 0.210 2.96 - pair_coeff @atom:329_bHC_aHC_dHC_iHC @atom:329_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:330_bHC_aHC_dHC_iHC @atom:330_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:331_bCT_aCT_dCT_iCT @atom:331_bCT_aCT_dCT_iCT 0.08 3.50 - pair_coeff @atom:332_bHC_aHC_dHC_iHC @atom:332_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:333_bNA_aNA_dNA_iNA @atom:333_bNA_aNA_dNA_iNA 0.17 3.25 - pair_coeff @atom:334_bC~_aC~_dC~_iC~ @atom:334_bC~_aC~_dC~_iC~ 0.105 3.75 - pair_coeff @atom:335_bNC_aNC_dNC_iNC @atom:335_bNC_aNC_dNC_iNC 0.17 3.25 - pair_coeff @atom:336_bCA_aCA_dCA_iCA @atom:336_bCA_aCA_dCA_iCA 0.08 3.50 - pair_coeff @atom:337_bCM_aCM_dCM_iCM @atom:337_bCM_aCM_dCM_iCM 0.08 3.50 - pair_coeff @atom:338_bCM_aCM_dCM_iCM @atom:338_bCM_aCM_dCM_iCM 0.08 3.50 - pair_coeff @atom:339_bH~_aH~_dH~_iH~ @atom:339_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:340_bO~_aO~_dO~_iO~ @atom:340_bO~_aO~_dO~_iO~ 0.21 2.96 - pair_coeff @atom:341_bN2_aN2_dN2_iN2 @atom:341_bN2_aN2_dN2_iN2 0.17 3.25 - pair_coeff @atom:342_bH~_aH~_dH~_iH~ @atom:342_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:343_bH~_aH~_dH~_iH~ @atom:343_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:344_bHC_aHC_dHC_iHC @atom:344_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:345_bHA_aHA_dHA_iHA @atom:345_bHA_aHA_dHA_iHA 0.05 2.50 - pair_coeff @atom:346_bNC_aNC_dNC_iNC @atom:346_bNC_aNC_dNC_iNC 0.17 3.25 - pair_coeff @atom:347_bCQ_aCQ_dCQ_iCQ @atom:347_bCQ_aCQ_dCQ_iCQ 0.08 3.50 - pair_coeff @atom:348_bNC_aNC_dNC_iNC @atom:348_bNC_aNC_dNC_iNC 0.17 3.25 - pair_coeff @atom:349_bCB_aCB_dCB_iCB @atom:349_bCB_aCB_dCB_iCB 0.08 3.50 - pair_coeff @atom:350_bCB_aCB_dCB_iCB @atom:350_bCB_aCB_dCB_iCB 0.08 3.50 - pair_coeff @atom:351_bCA_aCA_dCA_iCA @atom:351_bCA_aCA_dCA_iCA 0.08 3.50 - pair_coeff @atom:352_bNB_aNB_dNB_iNB @atom:352_bNB_aNB_dNB_iNB 0.17 3.25 - pair_coeff @atom:353_bCR_aCR_dCR_iCR @atom:353_bCR_aCR_dCR_iCR 0.08 3.50 - pair_coeff @atom:354_bNA_aNA_dNA_iNA @atom:354_bNA_aNA_dNA_iNA 0.17 3.25 - pair_coeff @atom:355_bHA_aHA_dHA_iHA @atom:355_bHA_aHA_dHA_iHA 0.05 2.50 - pair_coeff @atom:356_bN2_aN2_dN2_iN2 @atom:356_bN2_aN2_dN2_iN2 0.17 3.25 - pair_coeff @atom:357_bH~_aH~_dH~_iH~ @atom:357_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:358_bH~_aH~_dH~_iH~ @atom:358_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:359_bHA_aHA_dHA_iHA @atom:359_bHA_aHA_dHA_iHA 0.05 2.50 - pair_coeff @atom:360_bH~_aH~_dH~_iH~ @atom:360_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:361_bNA_aNA_dNA_iNA @atom:361_bNA_aNA_dNA_iNA 0.17 3.25 - pair_coeff @atom:362_bCA_aCA_dCA_iCA @atom:362_bCA_aCA_dCA_iCA 0.08 3.50 - pair_coeff @atom:363_bNC_aNC_dNC_iNC @atom:363_bNC_aNC_dNC_iNC 0.17 3.25 - pair_coeff @atom:364_bCB_aCB_dCB_iCB @atom:364_bCB_aCB_dCB_iCB 0.08 3.50 - pair_coeff @atom:365_bCB_aCB_dCB_iCB @atom:365_bCB_aCB_dCB_iCB 0.08 3.50 - pair_coeff @atom:366_bC~_aC~_dC~_iC~ @atom:366_bC~_aC~_dC~_iC~ 0.105 3.75 - pair_coeff @atom:367_bH~_aH~_dH~_iH~ @atom:367_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:368_bN2_aN2_dN2_iN2 @atom:368_bN2_aN2_dN2_iN2 0.17 3.25 - pair_coeff @atom:369_bH~_aH~_dH~_iH~ @atom:369_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:370_bO~_aO~_dO~_iO~ @atom:370_bO~_aO~_dO~_iO~ 0.21 2.96 - pair_coeff @atom:371_bCT_aCT_dCT_iCT @atom:371_bCT_aCT_dCT_iCT 0.08 3.50 - pair_coeff @atom:372_bHC_aHC_dHC_iHC @atom:372_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:373_bCT_aCT_dCT_iCT @atom:373_bCT_aCT_dCT_iCT 0.08 3.50 - pair_coeff @atom:374_bHC_aHC_dHC_iHC @atom:374_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:375_bCT_aCT_dCT_iCT @atom:375_bCT_aCT_dCT_iCT 0.08 3.50 - pair_coeff @atom:376_bHC_aHC_dHC_iHC @atom:376_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:377_bNA_aNA_dNA_iNA @atom:377_bNA_aNA_dNA_iNA 0.17 3.25 - pair_coeff @atom:378_bC~_aC~_dC~_iC~ @atom:378_bC~_aC~_dC~_iC~ 0.105 3.75 - pair_coeff @atom:379_bNA_aNA_dNA_iNA @atom:379_bNA_aNA_dNA_iNA 0.17 3.25 - pair_coeff @atom:380_bCA_aCA_dCA_iCA @atom:380_bCA_aCA_dCA_iCA 0.08 3.50 - pair_coeff @atom:381_bCM_aCM_dCM_iCM @atom:381_bCM_aCM_dCM_iCM 0.08 3.50 - pair_coeff @atom:382_bCM_aCM_dCM_iCM @atom:382_bCM_aCM_dCM_iCM 0.08 3.50 - pair_coeff @atom:383_bH~_aH~_dH~_iH~ @atom:383_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:384_bO~_aO~_dO~_iO~ @atom:384_bO~_aO~_dO~_iO~ 0.21 2.96 - pair_coeff @atom:385_bH~_aH~_dH~_iH~ @atom:385_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:386_bN2_aN2_dN2_iN2 @atom:386_bN2_aN2_dN2_iN2 0.17 3.25 - pair_coeff @atom:387_bH~_aH~_dH~_iH~ @atom:387_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:388_bH~_aH~_dH~_iH~ @atom:388_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:389_bHA_aHA_dHA_iHA @atom:389_bHA_aHA_dHA_iHA 0.05 2.50 - pair_coeff @atom:390_bHA_aHA_dHA_iHA @atom:390_bHA_aHA_dHA_iHA 0.05 2.50 - pair_coeff @atom:391_bCT_aCT_dCT_iCT @atom:391_bCT_aCT_dCT_iCT 0.08 3.50 - pair_coeff @atom:392_bHC_aHC_dHC_iHC @atom:392_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:393_bP~_aP~_dP~_iP~ @atom:393_bP~_aP~_dP~_iP~ 0.200 3.740 - pair_coeff @atom:394_bO2_aO2_dO2_iO2 @atom:394_bO2_aO2_dO2_iO2 0.210 2.960 - pair_coeff @atom:395_bOS_aOS_dOS_iOS @atom:395_bOS_aOS_dOS_iOS 0.170 3.000 - pair_coeff @atom:396_bCT_aCT_dCT_iCT @atom:396_bCT_aCT_dCT_iCT 0.066 3.550 - pair_coeff @atom:397_bCM_aCM_dCM_iCM @atom:397_bCM_aCM_dCM_iCM 0.08 3.50 - pair_coeff @atom:398_bCl_aCl_dCl_iCl @atom:398_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:399_bCM_aCM_dCM_iCM @atom:399_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:400_bF~_aF~_dF~_iF~ @atom:400_bF~_aF~_dF~_iF~ 0.71 3.05 - pair_coeff @atom:401_bCl_aCl_dCl_iCl @atom:401_bCl_aCl_dCl_iCl 0.71 4.02 - pair_coeff @atom:402_bBr_aBr_dBr_iBr @atom:402_bBr_aBr_dBr_iBr 0.71 4.28 - pair_coeff @atom:403_bI~_aI~_dI~_iI~ @atom:403_bI~_aI~_dI~_iI~ 0.71 4.81 - pair_coeff @atom:405_bN3_aN3_dN3_iN3 @atom:405_bN3_aN3_dN3_iN3 0.0005 5.34 - pair_coeff @atom:406_bLi_aLi_dLi_iLi @atom:406_bLi_aLi_dLi_iLi 0.0005 2.87 - pair_coeff @atom:407_bNa_aNa_dNa_iNa @atom:407_bNa_aNa_dNa_iNa 0.0005 4.07 - pair_coeff @atom:408_bK~_aK~_dK~_iK~ @atom:408_bK~_aK~_dK~_iK~ 0.0005 5.17 - pair_coeff @atom:409_bRb_aRb_dRb_iRb @atom:409_bRb_aRb_dRb_iRb 0.0005 5.60 - pair_coeff @atom:410_bCs_aCs_dCs_iCs @atom:410_bCs_aCs_dCs_iCs 0.0005 6.20 - pair_coeff @atom:411_bMg_aMg_dMg_iMg @atom:411_bMg_aMg_dMg_iMg 0.875044 1.644471 - pair_coeff @atom:412_bCa_aCa_dCa_iCa @atom:412_bCa_aCa_dCa_iCa 0.449657 2.412031 - pair_coeff @atom:413_bSr_aSr_dSr_iSr @atom:413_bSr_aSr_dSr_iSr 0.118226 3.102688 - pair_coeff @atom:414_bBa_aBa_dBa_iBa @atom:414_bBa_aBa_dBa_iBa 0.047096 3.816610 - pair_coeff @atom:415_bC3_aC3_dC3_iC3 @atom:415_bC3_aC3_dC3_iC3 0.30 4.20 - pair_coeff @atom:416_bHC_aHC_dHC_iHC @atom:416_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:417_bSH_aSH_dSH_iSH @atom:417_bSH_aSH_dSH_iSH 0.50 4.25 - pair_coeff @atom:418_bC3_aC3_dC3_iC3 @atom:418_bC3_aC3_dC3_iC3 0.30 4.20 - pair_coeff @atom:419_bHC_aHC_dHC_iHC @atom:419_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:420_bOH_aOH_dOH_iOH @atom:420_bOH_aOH_dOH_iOH 0.25 3.15 - pair_coeff @atom:421_bCT_aCT_dCT_iCT @atom:421_bCT_aCT_dCT_iCT 0.30 4.20 - pair_coeff @atom:422_bHC_aHC_dHC_iHC @atom:422_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:423_bCZ_aCZ_dCZ_iCZ @atom:423_bCZ_aCZ_dCZ_iCZ 0.15 3.65 - pair_coeff @atom:424_bNZ_aNZ_dNZ_iNZ @atom:424_bNZ_aNZ_dNZ_iNZ 0.25 3.40 - pair_coeff @atom:425_bC3_aC3_dC3_iC3 @atom:425_bC3_aC3_dC3_iC3 0.30 4.20 - pair_coeff @atom:426_bHC_aHC_dHC_iHC @atom:426_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:427_bNC_aNC_dNC_iNC @atom:427_bNC_aNC_dNC_iNC 0.25 3.40 - pair_coeff @atom:428_bH~_aH~_dH~_iH~ @atom:428_bH~_aH~_dH~_iH~ 0.05 2.50 - pair_coeff @atom:429_bC3_aC3_dC3_iC3 @atom:429_bC3_aC3_dC3_iC3 0.30 4.20 - pair_coeff @atom:430_bHC_aHC_dHC_iHC @atom:430_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:431_bCT_aCT_dCT_iCT @atom:431_bCT_aCT_dCT_iCT 0.30 4.20 - pair_coeff @atom:432_bHC_aHC_dHC_iHC @atom:432_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:433_bLP_aLP_dLP_iLP @atom:433_bLP_aLP_dLP_iLP 0.0 0.0 - pair_coeff @atom:434_bOH_aOH_dOH_iOH @atom:434_bOH_aOH_dOH_iOH 0.250 3.200 - pair_coeff @atom:435_bHO_aHO_dHO_iHO @atom:435_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:436_bU~_aU~_dU~_iU~ @atom:436_bU~_aU~_dU~_iU~ 0.400 2.81524 - pair_coeff @atom:437_bOU_aOU_dOU_iOU @atom:437_bOU_aOU_dOU_iOU 0.200 3.11815 - pair_coeff @atom:438_bCT_aCT_dCT_iCT @atom:438_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:439_bOS_aOS_dOS_iOS @atom:439_bOS_aOS_dOS_iOS 0.140 2.90 - pair_coeff @atom:440_bP~_aP~_dP~_iP~ @atom:440_bP~_aP~_dP~_iP~ 0.200 3.74 - pair_coeff @atom:441_bO2_aO2_dO2_iO2 @atom:441_bO2_aO2_dO2_iO2 0.200 3.15 - pair_coeff @atom:442_bOS_aOS_dOS_iOS @atom:442_bOS_aOS_dOS_iOS 0.140 2.90 - pair_coeff @atom:443_bCT_aCT_dCT_iCT @atom:443_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:444_bHC_aHC_dHC_iHC @atom:444_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:445_bP~_aP~_dP~_iP~ @atom:445_bP~_aP~_dP~_iP~ 0.200 3.74 - pair_coeff @atom:446_bO2_aO2_dO2_iO2 @atom:446_bO2_aO2_dO2_iO2 0.200 3.15 - pair_coeff @atom:447_bOS_aOS_dOS_iOS @atom:447_bOS_aOS_dOS_iOS 0.140 2.90 - pair_coeff @atom:448_bCT_aCT_dCT_iCT @atom:448_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:449_bHC_aHC_dHC_iHC @atom:449_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:450_bP~_aP~_dP~_iP~ @atom:450_bP~_aP~_dP~_iP~ 0.200 3.74 - pair_coeff @atom:451_bO2_aO2_dO2_iO2 @atom:451_bO2_aO2_dO2_iO2 0.200 3.15 - pair_coeff @atom:452_bOS_aOS_dOS_iOS @atom:452_bOS_aOS_dOS_iOS 0.140 2.90 - pair_coeff @atom:453_bCT_aCT_dCT_iCT @atom:453_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:454_bHC_aHC_dHC_iHC @atom:454_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:455_bCT_aCT_dCT_iCT @atom:455_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:456_bHC_aHC_dHC_iHC @atom:456_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:457_bCA_aCA_dCA_iCA @atom:457_bCA_aCA_dCA_iCA 0.068 3.55 - pair_coeff @atom:458_bCT_aCT_dCT_iCT @atom:458_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:459_bHC_aHC_dHC_iHC @atom:459_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:460_bCA_aCA_dCA_iCA @atom:460_bCA_aCA_dCA_iCA 0.068 3.55 - pair_coeff @atom:461_bCT_aCT_dCT_iCT @atom:461_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:462_bHC_aHC_dHC_iHC @atom:462_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:463_bCA_aCA_dCA_iCA @atom:463_bCA_aCA_dCA_iCA 0.068 3.55 - pair_coeff @atom:464_bCT_aCT_dCT_iCT @atom:464_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:465_bC~_aC~_dC~_iC~ @atom:465_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:466_bO~_aO~_dO~_iO~ @atom:466_bO~_aO~_dO~_iO~ 0.140 2.960 - pair_coeff @atom:467_bOS_aOS_dOS_iOS @atom:467_bOS_aOS_dOS_iOS 0.120 3.000 - pair_coeff @atom:468_bCT_aCT_dCT_iCT @atom:468_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:469_bHC_aHC_dHC_iHC @atom:469_bHC_aHC_dHC_iHC 0.026 2.480 - pair_coeff @atom:470_bC~_aC~_dC~_iC~ @atom:470_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:471_bC~_aC~_dC~_iC~ @atom:471_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:472_bCA_aCA_dCA_iCA @atom:472_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:473_bOS_aOS_dOS_iOS @atom:473_bOS_aOS_dOS_iOS 0.170 3.000 - pair_coeff @atom:474_bSY_aSY_dSY_iSY @atom:474_bSY_aSY_dSY_iSY 0.25 3.55 - pair_coeff @atom:475_bOY_aOY_dOY_iOY @atom:475_bOY_aOY_dOY_iOY 0.17 2.96 - pair_coeff @atom:476_bCT_aCT_dCT_iCT @atom:476_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:477_bHC_aHC_dHC_iHC @atom:477_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:478_bN~_aN~_dN~_iN~ @atom:478_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:479_bH~_aH~_dH~_iH~ @atom:479_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:480_bN~_aN~_dN~_iN~ @atom:480_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:481_bH~_aH~_dH~_iH~ @atom:481_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:482_bCT_aCT_dCT_iCT @atom:482_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:483_bHC_aHC_dHC_iHC @atom:483_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:484_bCT_aCT_dCT_iCT @atom:484_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:485_bHC_aHC_dHC_iHC @atom:485_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:486_bCT_aCT_dCT_iCT @atom:486_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:487_bHC_aHC_dHC_iHC @atom:487_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:488_bCA_aCA_dCA_iCA @atom:488_bCA_aCA_dCA_iCA 0.068 3.55 - pair_coeff @atom:489_bCA_aCA_dCA_iCA @atom:489_bCA_aCA_dCA_iCA 0.068 3.55 - pair_coeff @atom:490_bCT_aCT_dCT_iCT @atom:490_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:491_bCT_aCT_dCT_iCT @atom:491_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:492_bCT_aCT_dCT_iCT @atom:492_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:493_bSY_aSY_dSY_iSY @atom:493_bSY_aSY_dSY_iSY 0.25 3.55 - pair_coeff @atom:494_bOY_aOY_dOY_iOY @atom:494_bOY_aOY_dOY_iOY 0.17 2.96 - pair_coeff @atom:495_bSZ_aSZ_dSZ_iSZ @atom:495_bSZ_aSZ_dSZ_iSZ 0.395 3.56 - pair_coeff @atom:496_bSZ_aSZ_dSZ_iSZ @atom:496_bSZ_aSZ_dSZ_iSZ 0.395 3.56 - pair_coeff @atom:497_bOY_aOY_dOY_iOY @atom:497_bOY_aOY_dOY_iOY 0.280 2.93 - pair_coeff @atom:498_bCT_aCT_dCT_iCT @atom:498_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:499_bCT_aCT_dCT_iCT @atom:499_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:500_bCS_aCS_dCS_iCS @atom:500_bCS_aCS_dCS_iCS 0.070 3.550 - pair_coeff @atom:501_bCB_aCB_dCB_iCB @atom:501_bCB_aCB_dCB_iCB 0.070 3.550 - pair_coeff @atom:502_bCN_aCN_dCN_iCN @atom:502_bCN_aCN_dCN_iCN 0.070 3.550 - pair_coeff @atom:503_bNA_aNA_dNA_iNA @atom:503_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:504_bH~_aH~_dH~_iH~ @atom:504_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:505_bCT_aCT_dCT_iCT @atom:505_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:506_bCR_aCR_dCR_iCR @atom:506_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:507_bCV_aCV_dCV_iCV @atom:507_bCV_aCV_dCV_iCV 0.070 3.550 - pair_coeff @atom:508_bCW_aCW_dCW_iCW @atom:508_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:509_bCR_aCR_dCR_iCR @atom:509_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:510_bCX_aCX_dCX_iCX @atom:510_bCX_aCX_dCX_iCX 0.070 3.550 - pair_coeff @atom:511_bNB_aNB_dNB_iNB @atom:511_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:512_bNA_aNA_dNA_iNA @atom:512_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:513_bH~_aH~_dH~_iH~ @atom:513_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:514_bCW_aCW_dCW_iCW @atom:514_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:515_bCT_aCT_dCT_iCT @atom:515_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:516_bCT_aCT_dCT_iCT @atom:516_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:517_bCM_aCM_dCM_iCM @atom:517_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:518_bCM_aCM_dCM_iCM @atom:518_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:519_bC!_aC!_dC!_iC! @atom:519_bC!_aC!_dC!_iC! 0.068 3.550 - pair_coeff @atom:520_bNC_aNC_dNC_iNC @atom:520_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:521_bCA_aCA_dCA_iCA @atom:521_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:522_bCA_aCA_dCA_iCA @atom:522_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:523_bCA_aCA_dCA_iCA @atom:523_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:524_bHA_aHA_dHA_iHA @atom:524_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:525_bHA_aHA_dHA_iHA @atom:525_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:526_bHA_aHA_dHA_iHA @atom:526_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:527_bNC_aNC_dNC_iNC @atom:527_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:528_bCA_aCA_dCA_iCA @atom:528_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:529_bHA_aHA_dHA_iHA @atom:529_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:530_bNC_aNC_dNC_iNC @atom:530_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:531_bCQ_aCQ_dCQ_iCQ @atom:531_bCQ_aCQ_dCQ_iCQ 0.070 3.550 - pair_coeff @atom:532_bCA_aCA_dCA_iCA @atom:532_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:533_bCA_aCA_dCA_iCA @atom:533_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:534_bHA_aHA_dHA_iHA @atom:534_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:535_bHA_aHA_dHA_iHA @atom:535_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:536_bHA_aHA_dHA_iHA @atom:536_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:537_bNC_aNC_dNC_iNC @atom:537_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:538_bCA_aCA_dCA_iCA @atom:538_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:539_bCA_aCA_dCA_iCA @atom:539_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:540_bHA_aHA_dHA_iHA @atom:540_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:541_bHA_aHA_dHA_iHA @atom:541_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:542_bNA_aNA_dNA_iNA @atom:542_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:543_bCW_aCW_dCW_iCW @atom:543_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:544_bCS_aCS_dCS_iCS @atom:544_bCS_aCS_dCS_iCS 0.070 3.550 - pair_coeff @atom:545_bH~_aH~_dH~_iH~ @atom:545_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:546_bHA_aHA_dHA_iHA @atom:546_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:547_bHA_aHA_dHA_iHA @atom:547_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:548_bNA_aNA_dNA_iNA @atom:548_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:549_bNB_aNB_dNB_iNB @atom:549_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:550_bCU_aCU_dCU_iCU @atom:550_bCU_aCU_dCU_iCU 0.070 3.550 - pair_coeff @atom:551_bCS_aCS_dCS_iCS @atom:551_bCS_aCS_dCS_iCS 0.070 3.550 - pair_coeff @atom:552_bCW_aCW_dCW_iCW @atom:552_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:553_bH~_aH~_dH~_iH~ @atom:553_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:554_bHA_aHA_dHA_iHA @atom:554_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:555_bHA_aHA_dHA_iHA @atom:555_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:556_bHA_aHA_dHA_iHA @atom:556_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:557_bNA_aNA_dNA_iNA @atom:557_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:558_bCR_aCR_dCR_iCR @atom:558_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:559_bNB_aNB_dNB_iNB @atom:559_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:560_bCV_aCV_dCV_iCV @atom:560_bCV_aCV_dCV_iCV 0.070 3.550 - pair_coeff @atom:561_bCW_aCW_dCW_iCW @atom:561_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:562_bH~_aH~_dH~_iH~ @atom:562_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:563_bHA_aHA_dHA_iHA @atom:563_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:564_bHA_aHA_dHA_iHA @atom:564_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:565_bHA_aHA_dHA_iHA @atom:565_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:566_bOA_aOA_dOA_iOA @atom:566_bOA_aOA_dOA_iOA 0.140 2.900 - pair_coeff @atom:567_bCW_aCW_dCW_iCW @atom:567_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:568_bCS_aCS_dCS_iCS @atom:568_bCS_aCS_dCS_iCS 0.076 3.550 - pair_coeff @atom:569_bHA_aHA_dHA_iHA @atom:569_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:570_bHA_aHA_dHA_iHA @atom:570_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:571_bOS_aOS_dOS_iOS @atom:571_bOS_aOS_dOS_iOS 0.140 2.900 - pair_coeff @atom:572_bCR_aCR_dCR_iCR @atom:572_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:573_bNB_aNB_dNB_iNB @atom:573_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:574_bCV_aCV_dCV_iCV @atom:574_bCV_aCV_dCV_iCV 0.070 3.550 - pair_coeff @atom:575_bCW_aCW_dCW_iCW @atom:575_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:576_bHA_aHA_dHA_iHA @atom:576_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:577_bHA_aHA_dHA_iHA @atom:577_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:578_bHA_aHA_dHA_iHA @atom:578_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:579_bOS_aOS_dOS_iOS @atom:579_bOS_aOS_dOS_iOS 0.140 2.900 - pair_coeff @atom:580_bNB_aNB_dNB_iNB @atom:580_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:581_bCU_aCU_dCU_iCU @atom:581_bCU_aCU_dCU_iCU 0.070 3.550 - pair_coeff @atom:582_bCS_aCS_dCS_iCS @atom:582_bCS_aCS_dCS_iCS 0.070 3.550 - pair_coeff @atom:583_bCW_aCW_dCW_iCW @atom:583_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:584_bHA_aHA_dHA_iHA @atom:584_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:585_bHA_aHA_dHA_iHA @atom:585_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:586_bHA_aHA_dHA_iHA @atom:586_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:587_bNA_aNA_dNA_iNA @atom:587_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:588_bCW_aCW_dCW_iCW @atom:588_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:589_bCS_aCS_dCS_iCS @atom:589_bCS_aCS_dCS_iCS 0.070 3.550 - pair_coeff @atom:590_bCA_aCA_dCA_iCA @atom:590_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:591_bCA_aCA_dCA_iCA @atom:591_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:592_bCA_aCA_dCA_iCA @atom:592_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:593_bCA_aCA_dCA_iCA @atom:593_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:594_bCW_aCW_dCW_iCW @atom:594_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:595_bCS_aCS_dCS_iCS @atom:595_bCS_aCS_dCS_iCS 0.070 3.550 - pair_coeff @atom:596_bH~_aH~_dH~_iH~ @atom:596_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:597_bHA_aHA_dHA_iHA @atom:597_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:598_bHA_aHA_dHA_iHA @atom:598_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:599_bHA_aHA_dHA_iHA @atom:599_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:600_bHA_aHA_dHA_iHA @atom:600_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:601_bHA_aHA_dHA_iHA @atom:601_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:602_bHA_aHA_dHA_iHA @atom:602_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:603_bNC_aNC_dNC_iNC @atom:603_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:604_bCA_aCA_dCA_iCA @atom:604_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:605_bCA_aCA_dCA_iCA @atom:605_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:606_bCA_aCA_dCA_iCA @atom:606_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:607_bCA_aCA_dCA_iCA @atom:607_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:608_bCA_aCA_dCA_iCA @atom:608_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:609_bCA_aCA_dCA_iCA @atom:609_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:610_bCA_aCA_dCA_iCA @atom:610_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:611_bCA_aCA_dCA_iCA @atom:611_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:612_bCA_aCA_dCA_iCA @atom:612_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:613_bHA_aHA_dHA_iHA @atom:613_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:614_bHA_aHA_dHA_iHA @atom:614_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:615_bHA_aHA_dHA_iHA @atom:615_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:616_bHA_aHA_dHA_iHA @atom:616_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:617_bHA_aHA_dHA_iHA @atom:617_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:618_bHA_aHA_dHA_iHA @atom:618_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:619_bHA_aHA_dHA_iHA @atom:619_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:620_bNC_aNC_dNC_iNC @atom:620_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:621_bCQ_aCQ_dCQ_iCQ @atom:621_bCQ_aCQ_dCQ_iCQ 0.070 3.550 - pair_coeff @atom:622_bNC_aNC_dNC_iNC @atom:622_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:623_bCB_aCB_dCB_iCB @atom:623_bCB_aCB_dCB_iCB 0.070 3.550 - pair_coeff @atom:624_bCB_aCB_dCB_iCB @atom:624_bCB_aCB_dCB_iCB 0.070 3.550 - pair_coeff @atom:625_bCA_aCA_dCA_iCA @atom:625_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:626_bNB_aNB_dNB_iNB @atom:626_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:627_bCR_aCR_dCR_iCR @atom:627_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:628_bNA_aNA_dNA_iNA @atom:628_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:629_bHA_aHA_dHA_iHA @atom:629_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:630_bHA_aHA_dHA_iHA @atom:630_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:631_bHA_aHA_dHA_iHA @atom:631_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:632_bH~_aH~_dH~_iH~ @atom:632_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:633_bSA_aSA_dSA_iSA @atom:633_bSA_aSA_dSA_iSA 0.355 3.600 - pair_coeff @atom:634_bCR_aCR_dCR_iCR @atom:634_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:635_bNB_aNB_dNB_iNB @atom:635_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:636_bCV_aCV_dCV_iCV @atom:636_bCV_aCV_dCV_iCV 0.070 3.550 - pair_coeff @atom:637_bCW_aCW_dCW_iCW @atom:637_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:638_bHA_aHA_dHA_iHA @atom:638_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:639_bHA_aHA_dHA_iHA @atom:639_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:640_bHA_aHA_dHA_iHA @atom:640_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:641_bNC_aNC_dNC_iNC @atom:641_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:642_bCQ_aCQ_dCQ_iCQ @atom:642_bCQ_aCQ_dCQ_iCQ 0.070 3.550 - pair_coeff @atom:643_bHA_aHA_dHA_iHA @atom:643_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:644_bCA_aCA_dCA_iCA @atom:644_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:645_bCT_aCT_dCT_iCT @atom:645_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:646_bNC_aNC_dNC_iNC @atom:646_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:647_bCA_aCA_dCA_iCA @atom:647_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:648_bCA_aCA_dCA_iCA @atom:648_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:649_bCA_aCA_dCA_iCA @atom:649_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:650_bCA_aCA_dCA_iCA @atom:650_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:651_bCA_aCA_dCA_iCA @atom:651_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:652_bCA_aCA_dCA_iCA @atom:652_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:653_bHA_aHA_dHA_iHA @atom:653_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:654_bHA_aHA_dHA_iHA @atom:654_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:655_bHA_aHA_dHA_iHA @atom:655_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:656_bHA_aHA_dHA_iHA @atom:656_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:657_bNA_aNA_dNA_iNA @atom:657_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:658_bCR_aCR_dCR_iCR @atom:658_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:659_bNB_aNB_dNB_iNB @atom:659_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:660_bCV_aCV_dCV_iCV @atom:660_bCV_aCV_dCV_iCV 0.070 3.550 - pair_coeff @atom:661_bCW_aCW_dCW_iCW @atom:661_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:662_bCT_aCT_dCT_iCT @atom:662_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:663_bHA_aHA_dHA_iHA @atom:663_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:664_bHA_aHA_dHA_iHA @atom:664_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:665_bHA_aHA_dHA_iHA @atom:665_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:666_bHC_aHC_dHC_iHC @atom:666_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:667_bCT_aCT_dCT_iCT @atom:667_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:668_bCT_aCT_dCT_iCT @atom:668_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:669_bCT_aCT_dCT_iCT @atom:669_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:670_bCT_aCT_dCT_iCT @atom:670_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:671_bCT_aCT_dCT_iCT @atom:671_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:672_bCT_aCT_dCT_iCT @atom:672_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:673_bCT_aCT_dCT_iCT @atom:673_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:674_bCT_aCT_dCT_iCT @atom:674_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:675_bCT_aCT_dCT_iCT @atom:675_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:676_bCT_aCT_dCT_iCT @atom:676_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:677_bCT_aCT_dCT_iCT @atom:677_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:678_bCT_aCT_dCT_iCT @atom:678_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:679_bCT_aCT_dCT_iCT @atom:679_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:680_bCT_aCT_dCT_iCT @atom:680_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:681_bCT_aCT_dCT_iCT @atom:681_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:682_bSH_aSH_dSH_iSH @atom:682_bSH_aSH_dSH_iSH 0.425 3.600 - pair_coeff @atom:683_bHS_aHS_dHS_iHS @atom:683_bHS_aHS_dHS_iHS 0.0 0.0 - pair_coeff @atom:684_bCA_aCA_dCA_iCA @atom:684_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:685_bC^_aC^_dC^_iC^ @atom:685_bC^_aC^_dC^_iC^ 0.105 3.750 - pair_coeff @atom:686_bN^_aN^_dN^_iN^ @atom:686_bN^_aN^_dN^_iN^ 0.170 3.250 - pair_coeff @atom:687_bCY_aCY_dCY_iCY @atom:687_bCY_aCY_dCY_iCY 0.066 3.500 - pair_coeff @atom:688_bCY_aCY_dCY_iCY @atom:688_bCY_aCY_dCY_iCY 0.066 3.500 - pair_coeff @atom:689_bCT_aCT_dCT_iCT @atom:689_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:690_bC!_aC!_dC!_iC! @atom:690_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:691_bC!_aC!_dC!_iC! @atom:691_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:692_bC!_aC!_dC!_iC! @atom:692_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:693_bC!_aC!_dC!_iC! @atom:693_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:694_bC!_aC!_dC!_iC! @atom:694_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:695_bC!_aC!_dC!_iC! @atom:695_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:696_bS~_aS~_dS~_iS~ @atom:696_bS~_aS~_dS~_iS~ 0.355 3.600 - pair_coeff @atom:697_bAc_aAc_dAc_iAc @atom:697_bAc_aAc_dAc_iAc 0.054 3.473 - pair_coeff @atom:698_bTh_aTh_dTh_iTh @atom:698_bTh_aTh_dTh_iTh 0.050 3.300 - pair_coeff @atom:699_bAm_aAm_dAm_iAm @atom:699_bAm_aAm_dAm_iAm 0.050 3.300 - pair_coeff @atom:700_bC+_aC+_dC+_iC+ @atom:700_bC+_aC+_dC+_iC+ 0.076 3.550 - pair_coeff @atom:701_bCT_aCT_dCT_iCT @atom:701_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:702_bHC_aHC_dHC_iHC @atom:702_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:703_bLa_aLa_dLa_iLa @atom:703_bLa_aLa_dLa_iLa 0.060 3.750 - pair_coeff @atom:704_bNd_aNd_dNd_iNd @atom:704_bNd_aNd_dNd_iNd 0.054 3.473 - pair_coeff @atom:705_bEu_aEu_dEu_iEu @atom:705_bEu_aEu_dEu_iEu 0.050 3.300 - pair_coeff @atom:706_bGd_aGd_dGd_iGd @atom:706_bGd_aGd_dGd_iGd 0.050 3.300 - pair_coeff @atom:707_bYb_aYb_dYb_iYb @atom:707_bYb_aYb_dYb_iYb 0.040 2.950 - pair_coeff @atom:708_bCM_aCM_dCM_iCM @atom:708_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:709_bCl_aCl_dCl_iCl @atom:709_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:710_bHC_aHC_dHC_iHC @atom:710_bHC_aHC_dHC_iHC 0.030 2.420 - pair_coeff @atom:711_bCY_aCY_dCY_iCY @atom:711_bCY_aCY_dCY_iCY 0.088 3.430 - pair_coeff @atom:712_bCY_aCY_dCY_iCY @atom:712_bCY_aCY_dCY_iCY 0.088 3.430 - pair_coeff @atom:713_bCY_aCY_dCY_iCY @atom:713_bCY_aCY_dCY_iCY 0.088 3.430 - pair_coeff @atom:714_bCY_aCY_dCY_iCY @atom:714_bCY_aCY_dCY_iCY 0.077 3.470 - pair_coeff @atom:715_bCY_aCY_dCY_iCY @atom:715_bCY_aCY_dCY_iCY 0.077 3.470 - pair_coeff @atom:716_bCY_aCY_dCY_iCY @atom:716_bCY_aCY_dCY_iCY 0.077 3.470 - pair_coeff @atom:718_bCA_aCA_dCA_iCA @atom:718_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:719_bF~_aF~_dF~_iF~ @atom:719_bF~_aF~_dF~_iF~ 0.061 2.850 - pair_coeff @atom:720_bCA_aCA_dCA_iCA @atom:720_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:721_bF~_aF~_dF~_iF~ @atom:721_bF~_aF~_dF~_iF~ 0.061 2.850 - pair_coeff @atom:722_bBr_aBr_dBr_iBr @atom:722_bBr_aBr_dBr_iBr 0.470 3.470 - pair_coeff @atom:723_bC2_aC2_dC2_iC2 @atom:723_bC2_aC2_dC2_iC2 0.118 3.905 - pair_coeff @atom:724_bCA_aCA_dCA_iCA @atom:724_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:725_bCT_aCT_dCT_iCT @atom:725_bCT_aCT_dCT_iCT 0.062 3.250 - pair_coeff @atom:726_bF~_aF~_dF~_iF~ @atom:726_bF~_aF~_dF~_iF~ 0.061 2.940 - pair_coeff @atom:727_bCA_aCA_dCA_iCA @atom:727_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:728_bF~_aF~_dF~_iF~ @atom:728_bF~_aF~_dF~_iF~ 0.061 2.850 - pair_coeff @atom:729_bCA_aCA_dCA_iCA @atom:729_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:730_bBr_aBr_dBr_iBr @atom:730_bBr_aBr_dBr_iBr 0.450 3.470 - pair_coeff @atom:731_bCA_aCA_dCA_iCA @atom:731_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:732_bI~_aI~_dI~_iI~ @atom:732_bI~_aI~_dI~_iI~ 0.580 3.800 - pair_coeff @atom:733_bCY_aCY_dCY_iCY @atom:733_bCY_aCY_dCY_iCY 0.066 3.500 - pair_coeff @atom:734_bSH_aSH_dSH_iSH @atom:734_bSH_aSH_dSH_iSH 0.425 3.600 - pair_coeff @atom:735_bCA_aCA_dCA_iCA @atom:735_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:736_bCA_aCA_dCA_iCA @atom:736_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:737_bCA_aCA_dCA_iCA @atom:737_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:738_bCA_aCA_dCA_iCA @atom:738_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:739_bCA_aCA_dCA_iCA @atom:739_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:740_bHA_aHA_dHA_iHA @atom:740_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:741_bHA_aHA_dHA_iHA @atom:741_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:742_bCA_aCA_dCA_iCA @atom:742_bCA_aCA_dCA_iCA 0.050 3.550 - pair_coeff @atom:743_bN2_aN2_dN2_iN2 @atom:743_bN2_aN2_dN2_iN2 0.170 3.250 - pair_coeff @atom:744_bH~_aH~_dH~_iH~ @atom:744_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:745_bH~_aH~_dH~_iH~ @atom:745_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:746_bHA_aHA_dHA_iHA @atom:746_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:747_bCT_aCT_dCT_iCT @atom:747_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:748_bCT_aCT_dCT_iCT @atom:748_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:749_bNY_aNY_dNY_iNY @atom:749_bNY_aNY_dNY_iNY 0.17 3.25 - pair_coeff @atom:750_bNC_aNC_dNC_iNC @atom:750_bNC_aNC_dNC_iNC 0.17 3.25 - pair_coeff @atom:751_bNY_aNY_dNY_iNY @atom:751_bNY_aNY_dNY_iNY 0.17 3.25 - pair_coeff @atom:752_bCA_aCA_dCA_iCA @atom:752_bCA_aCA_dCA_iCA 0.050 3.550 - pair_coeff @atom:753_bNZ_aNZ_dNZ_iNZ @atom:753_bNZ_aNZ_dNZ_iNZ 0.170 3.200 - pair_coeff @atom:754_bCZ_aCZ_dCZ_iCZ @atom:754_bCZ_aCZ_dCZ_iCZ 0.066 3.300 - pair_coeff @atom:755_bCT_aCT_dCT_iCT @atom:755_bCT_aCT_dCT_iCT 0.066 3.300 - pair_coeff @atom:756_bCT_aCT_dCT_iCT @atom:756_bCT_aCT_dCT_iCT 0.066 3.300 - pair_coeff @atom:757_bCT_aCT_dCT_iCT @atom:757_bCT_aCT_dCT_iCT 0.066 3.300 - pair_coeff @atom:758_bCT_aCT_dCT_iCT @atom:758_bCT_aCT_dCT_iCT 0.066 3.300 - pair_coeff @atom:759_bHC_aHC_dHC_iHC @atom:759_bHC_aHC_dHC_iHC 0.015 2.500 - pair_coeff @atom:760_bNO_aNO_dNO_iNO @atom:760_bNO_aNO_dNO_iNO 0.12 3.25 - pair_coeff @atom:761_bON_aON_dON_iON @atom:761_bON_aON_dON_iON 0.17 2.96 - pair_coeff @atom:762_bCT_aCT_dCT_iCT @atom:762_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:763_bHC_aHC_dHC_iHC @atom:763_bHC_aHC_dHC_iHC 0.015 2.500 - pair_coeff @atom:764_bCT_aCT_dCT_iCT @atom:764_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:765_bCT_aCT_dCT_iCT @atom:765_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:766_bCT_aCT_dCT_iCT @atom:766_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:767_bNO_aNO_dNO_iNO @atom:767_bNO_aNO_dNO_iNO 0.12 3.25 - pair_coeff @atom:768_bCA_aCA_dCA_iCA @atom:768_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:769_bCT_aCT_dCT_iCT @atom:769_bCT_aCT_dCT_iCT 0.066 3.300 - pair_coeff @atom:770_bNC_aNC_dNC_iNC @atom:770_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:771_bO~_aO~_dO~_iO~ @atom:771_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:772_bC~_aC~_dC~_iC~ @atom:772_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:773_bOS_aOS_dOS_iOS @atom:773_bOS_aOS_dOS_iOS 0.170 3.000 - pair_coeff @atom:774_bCT_aCT_dCT_iCT @atom:774_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:775_bCT_aCT_dCT_iCT @atom:775_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:776_bCT_aCT_dCT_iCT @atom:776_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:777_bHC_aHC_dHC_iHC @atom:777_bHC_aHC_dHC_iHC 0.015 2.420 - pair_coeff @atom:778_bHC_aHC_dHC_iHC @atom:778_bHC_aHC_dHC_iHC 0.015 2.420 - pair_coeff @atom:779_bHC_aHC_dHC_iHC @atom:779_bHC_aHC_dHC_iHC 0.015 2.420 - pair_coeff @atom:780_bOS_aOS_dOS_iOS @atom:780_bOS_aOS_dOS_iOS 0.140 2.90 - pair_coeff @atom:781_bP+_aP+_dP+_iP+ @atom:781_bP+_aP+_dP+_iP+ 0.200 3.740 - pair_coeff @atom:782_bCT_aCT_dCT_iCT @atom:782_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:783_bCT_aCT_dCT_iCT @atom:783_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:784_bHC_aHC_dHC_iHC @atom:784_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:785_bP~_aP~_dP~_iP~ @atom:785_bP~_aP~_dP~_iP~ 0.200 3.740 - pair_coeff @atom:786_bF~_aF~_dF~_iF~ @atom:786_bF~_aF~_dF~_iF~ 0.061 3.1181 - pair_coeff @atom:787_bN~_aN~_dN~_iN~ @atom:787_bN~_aN~_dN~_iN~ 0.170 3.150 - pair_coeff @atom:788_bO~_aO~_dO~_iO~ @atom:788_bO~_aO~_dO~_iO~ 0.210 2.860 - pair_coeff @atom:789_bCT_aCT_dCT_iCT @atom:789_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:790_bCA_aCA_dCA_iCA @atom:790_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:791_bCF_aCF_dCF_iCF @atom:791_bCF_aCF_dCF_iCF 0.062 3.250 - pair_coeff @atom:792_bF~_aF~_dF~_iF~ @atom:792_bF~_aF~_dF~_iF~ 0.061 2.940 - pair_coeff @atom:793_bCA_aCA_dCA_iCA @atom:793_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:794_bHC_aHC_dHC_iHC @atom:794_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:798_bCT_aCT_dCT_iCT @atom:798_bCT_aCT_dCT_iCT 0.060 3.570 - pair_coeff @atom:799_bHC_aHC_dHC_iHC @atom:799_bHC_aHC_dHC_iHC 0.026 2.480 - pair_coeff @atom:900_bNT_aNT_dNT_iNT @atom:900_bNT_aNT_dNT_iNT 0.170 3.300 - pair_coeff @atom:901_bNT_aNT_dNT_iNT @atom:901_bNT_aNT_dNT_iNT 0.170 3.300 - pair_coeff @atom:902_bNT_aNT_dNT_iNT @atom:902_bNT_aNT_dNT_iNT 0.170 3.300 - pair_coeff @atom:903_bCT_aCT_dCT_iCT @atom:903_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:904_bCT_aCT_dCT_iCT @atom:904_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:905_bCT_aCT_dCT_iCT @atom:905_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:906_bCT_aCT_dCT_iCT @atom:906_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:907_bCT_aCT_dCT_iCT @atom:907_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:908_bCT_aCT_dCT_iCT @atom:908_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:909_bH~_aH~_dH~_iH~ @atom:909_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:910_bH~_aH~_dH~_iH~ @atom:910_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:911_bHC_aHC_dHC_iHC @atom:911_bHC_aHC_dHC_iHC 0.015 2.500 - pair_coeff @atom:912_bCT_aCT_dCT_iCT @atom:912_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:913_bCT_aCT_dCT_iCT @atom:913_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:914_bCT_aCT_dCT_iCT @atom:914_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:915_bCT_aCT_dCT_iCT @atom:915_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:916_bCA_aCA_dCA_iCA @atom:916_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:917_bCA_aCA_dCA_iCA @atom:917_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:918_bCA_aCA_dCA_iCA @atom:918_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:919_bCT_aCT_dCT_iCT @atom:919_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:920_bCT_aCT_dCT_iCT @atom:920_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:921_bCT_aCT_dCT_iCT @atom:921_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:922_bCT_aCT_dCT_iCT @atom:922_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:923_bCT_aCT_dCT_iCT @atom:923_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:924_bCT_aCT_dCT_iCT @atom:924_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:925_bCZ_aCZ_dCZ_iCZ @atom:925_bCZ_aCZ_dCZ_iCZ 0.110 3.500 - pair_coeff @atom:926_bHC_aHC_dHC_iHC @atom:926_bHC_aHC_dHC_iHC 0.015 2.420 - pair_coeff @atom:927_bCT_aCT_dCT_iCT @atom:927_bCT_aCT_dCT_iCT 0.066 3.550 - pair_coeff @atom:928_bCT_aCT_dCT_iCT @atom:928_bCT_aCT_dCT_iCT 0.066 3.510 - pair_coeff @atom:929_bCT_aCT_dCT_iCT @atom:929_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:930_bCT_aCT_dCT_iCT @atom:930_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:931_bCO_aCO_dCO_iCO @atom:931_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:932_bCO_aCO_dCO_iCO @atom:932_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:933_bCO_aCO_dCO_iCO @atom:933_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:934_bOH_aOH_dOH_iOH @atom:934_bOH_aOH_dOH_iOH 0.170 3.120 - pair_coeff @atom:935_bHO_aHO_dHO_iHO @atom:935_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:936_bN§_aN§_dN§_iN§ @atom:936_bN§_aN§_dN§_iN§ 0.17 3.25 - pair_coeff @atom:937_bN§_aN§_dN§_iN§ @atom:937_bN§_aN§_dN§_iN§ 0.17 3.25 - pair_coeff @atom:938_bN§_aN§_dN§_iN§ @atom:938_bN§_aN§_dN§_iN§ 0.17 3.25 - pair_coeff @atom:939_bCZ_aCZ_dCZ_iCZ @atom:939_bCZ_aCZ_dCZ_iCZ 0.210 3.300 - pair_coeff @atom:940_bN3_aN3_dN3_iN3 @atom:940_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:941_bH3_aH3_dH3_iH3 @atom:941_bH3_aH3_dH3_iH3 0.0 0.0 - pair_coeff @atom:942_bCT_aCT_dCT_iCT @atom:942_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:943_bCT_aCT_dCT_iCT @atom:943_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:944_bCT_aCT_dCT_iCT @atom:944_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:945_bCT_aCT_dCT_iCT @atom:945_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:946_bCW_aCW_dCW_iCW @atom:946_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:947_bCS_aCS_dCS_iCS @atom:947_bCS_aCS_dCS_iCS 0.076 3.550 - pair_coeff @atom:948_bC!_aC!_dC!_iC! @atom:948_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:949_bC!_aC!_dC!_iC! @atom:949_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:950_bHC_aHC_dHC_iHC @atom:950_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:951_bCT_aCT_dCT_iCT @atom:951_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:952_bC~_aC~_dC~_iC~ @atom:952_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:953_bN3_aN3_dN3_iN3 @atom:953_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:954_bO2_aO2_dO2_iO2 @atom:954_bO2_aO2_dO2_iO2 0.210 2.960 - pair_coeff @atom:955_bH3_aH3_dH3_iH3 @atom:955_bH3_aH3_dH3_iH3 0.0 0.0 - pair_coeff @atom:956_bF~_aF~_dF~_iF~ @atom:956_bF~_aF~_dF~_iF~ 0.061 2.940 - pair_coeff @atom:957_bCT_aCT_dCT_iCT @atom:957_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:958_bHC_aHC_dHC_iHC @atom:958_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:959_bCT_aCT_dCT_iCT @atom:959_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:960_bCT_aCT_dCT_iCT @atom:960_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:961_bCF_aCF_dCF_iCF @atom:961_bCF_aCF_dCF_iCF 0.066 3.500 - pair_coeff @atom:962_bCF_aCF_dCF_iCF @atom:962_bCF_aCF_dCF_iCF 0.066 3.500 - pair_coeff @atom:963_bCF_aCF_dCF_iCF @atom:963_bCF_aCF_dCF_iCF 0.066 3.500 - pair_coeff @atom:964_bCF_aCF_dCF_iCF @atom:964_bCF_aCF_dCF_iCF 0.097 3.500 - pair_coeff @atom:965_bF~_aF~_dF~_iF~ @atom:965_bF~_aF~_dF~_iF~ 0.053 2.950 - pair_coeff @atom:966_bCT_aCT_dCT_iCT @atom:966_bCT_aCT_dCT_iCT 0.062 3.250 - pair_coeff @atom:967_bHC_aHC_dHC_iHC @atom:967_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:968_bCT_aCT_dCT_iCT @atom:968_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:969_bCT_aCT_dCT_iCT @atom:969_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:970_bCl_aCl_dCl_iCl @atom:970_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:971_bCT_aCT_dCT_iCT @atom:971_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:972_bHC_aHC_dHC_iHC @atom:972_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:973_bCT_aCT_dCT_iCT @atom:973_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:974_bCT_aCT_dCT_iCT @atom:974_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:975_bBr_aBr_dBr_iBr @atom:975_bBr_aBr_dBr_iBr 0.470 3.470 - pair_coeff @atom:976_bCT_aCT_dCT_iCT @atom:976_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:977_bHC_aHC_dHC_iHC @atom:977_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:978_bCT_aCT_dCT_iCT @atom:978_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:979_bCT_aCT_dCT_iCT @atom:979_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:980_bF~_aF~_dF~_iF~ @atom:980_bF~_aF~_dF~_iF~ 0.061 2.940 - pair_coeff @atom:981_bCl_aCl_dCl_iCl @atom:981_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:982_bBr_aBr_dBr_iBr @atom:982_bBr_aBr_dBr_iBr 0.470 3.470 - pair_coeff @atom:983_bCA_aCA_dCA_iCA @atom:983_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:984_bOS_aOS_dOS_iOS @atom:984_bOS_aOS_dOS_iOS 0.140 2.900 - pair_coeff @atom:985_bCT_aCT_dCT_iCT @atom:985_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:986_bF~_aF~_dF~_iF~ @atom:986_bF~_aF~_dF~_iF~ 0.060 2.900 - pair_coeff @atom:987_bN~_aN~_dN~_iN~ @atom:987_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:988_bCA_aCA_dCA_iCA @atom:988_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:989_bCT_aCT_dCT_iCT @atom:989_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:990_bC~_aC~_dC~_iC~ @atom:990_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:991_bC~_aC~_dC~_iC~ @atom:991_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:992_bO~_aO~_dO~_iO~ @atom:992_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:993_bN~_aN~_dN~_iN~ @atom:993_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:994_bH~_aH~_dH~_iH~ @atom:994_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:995_bOH_aOH_dOH_iOH @atom:995_bOH_aOH_dOH_iOH 0.170 3.120 - pair_coeff @atom:996_bHO_aHO_dHO_iHO @atom:996_bHO_aHO_dHO_iHO 0.000 0.000 - pair_coeff @atom:997_bCT_aCT_dCT_iCT @atom:997_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:998_bCT_aCT_dCT_iCT @atom:998_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1000_bC!_aC!_dC!_iC! @atom:1000_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:1001_bC!_aC!_dC!_iC! @atom:1001_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:1002_bC!_aC!_dC!_iC! @atom:1002_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:1003_bC!_aC!_dC!_iC! @atom:1003_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:1004_bCA_aCA_dCA_iCA @atom:1004_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1005_bZn_aZn_dZn_iZn @atom:1005_bZn_aZn_dZn_iZn 0.0125 1.960 - pair_coeff @atom:1006_bXC_aXC_dXC_iXC @atom:1006_bXC_aXC_dXC_iXC 0.0 0.0 - pair_coeff @atom:1007_bXB_aXB_dXB_iXB @atom:1007_bXB_aXB_dXB_iXB 0.0 0.0 - pair_coeff @atom:1008_bXI_aXI_dXI_iXI @atom:1008_bXI_aXI_dXI_iXI 0.0 0.0 - pair_coeff @atom:1009_bCA_aCA_dCA_iCA @atom:1009_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1010_bCl_aCl_dCl_iCl @atom:1010_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:1011_bCT_aCT_dCT_iCT @atom:1011_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1012_bCT_aCT_dCT_iCT @atom:1012_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1013_bCT_aCT_dCT_iCT @atom:1013_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1014_bI~_aI~_dI~_iI~ @atom:1014_bI~_aI~_dI~_iI~ 0.600 3.750 - pair_coeff @atom:1015_bHC_aHC_dHC_iHC @atom:1015_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:1016_bCA_aCA_dCA_iCA @atom:1016_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1017_bBr_aBr_dBr_iBr @atom:1017_bBr_aBr_dBr_iBr 0.470 3.470 - pair_coeff @atom:1018_bCA_aCA_dCA_iCA @atom:1018_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1019_bI~_aI~_dI~_iI~ @atom:1019_bI~_aI~_dI~_iI~ 0.600 3.750 - pair_coeff @atom:1021_bN~_aN~_dN~_iN~ @atom:1021_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:1022_bCA_aCA_dCA_iCA @atom:1022_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1025_bO^_aO^_dO^_iO^ @atom:1025_bO^_aO^_dO^_iO^ 0.140 2.900 - pair_coeff @atom:1026_bCY_aCY_dCY_iCY @atom:1026_bCY_aCY_dCY_iCY 0.066 3.500 - pair_coeff @atom:1027_bCY_aCY_dCY_iCY @atom:1027_bCY_aCY_dCY_iCY 0.066 3.500 - pair_coeff @atom:1028_bCY_aCY_dCY_iCY @atom:1028_bCY_aCY_dCY_iCY 0.066 3.500 - pair_coeff @atom:1029_bHC_aHC_dHC_iHC @atom:1029_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:1032_bCA_aCA_dCA_iCA @atom:1032_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1033_bN~_aN~_dN~_iN~ @atom:1033_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:1034_bCA_aCA_dCA_iCA @atom:1034_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1035_bC~_aC~_dC~_iC~ @atom:1035_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:1036_bO~_aO~_dO~_iO~ @atom:1036_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:1037_bNM_aNM_dNM_iNM @atom:1037_bNM_aNM_dNM_iNM 0.170 3.250 - pair_coeff @atom:1038_bCT_aCT_dCT_iCT @atom:1038_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1039_bCT_aCT_dCT_iCT @atom:1039_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1040_bCT_aCT_dCT_iCT @atom:1040_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1041_bCT_aCT_dCT_iCT @atom:1041_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1042_bHC_aHC_dHC_iHC @atom:1042_bHC_aHC_dHC_iHC 0.015 2.420 - pair_coeff @atom:1043_bC~_aC~_dC~_iC~ @atom:1043_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:1044_bO~_aO~_dO~_iO~ @atom:1044_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:1045_bHC_aHC_dHC_iHC @atom:1045_bHC_aHC_dHC_iHC 0.015 2.420 - pair_coeff @atom:1049_bCT_aCT_dCT_iCT @atom:1049_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1050_bCT_aCT_dCT_iCT @atom:1050_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1051_bCT_aCT_dCT_iCT @atom:1051_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1052_bCT_aCT_dCT_iCT @atom:1052_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1053_bCT_aCT_dCT_iCT @atom:1053_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1054_bCT_aCT_dCT_iCT @atom:1054_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1055_bCT_aCT_dCT_iCT @atom:1055_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1056_bCT_aCT_dCT_iCT @atom:1056_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1057_bCT_aCT_dCT_iCT @atom:1057_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1058_bCT_aCT_dCT_iCT @atom:1058_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1060_bSi_aSi_dSi_iSi @atom:1060_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1061_bSi_aSi_dSi_iSi @atom:1061_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1062_bSi_aSi_dSi_iSi @atom:1062_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1063_bSi_aSi_dSi_iSi @atom:1063_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1064_bH~_aH~_dH~_iH~ @atom:1064_bH~_aH~_dH~_iH~ 0.03 2.50 - pair_coeff @atom:1065_bCT_aCT_dCT_iCT @atom:1065_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1066_bCT_aCT_dCT_iCT @atom:1066_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1067_bCT_aCT_dCT_iCT @atom:1067_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1068_bCT_aCT_dCT_iCT @atom:1068_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1069_bCA_aCA_dCA_iCA @atom:1069_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:1070_bSi_aSi_dSi_iSi @atom:1070_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1071_bSi_aSi_dSi_iSi @atom:1071_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1072_bSi_aSi_dSi_iSi @atom:1072_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1073_bOH_aOH_dOH_iOH @atom:1073_bOH_aOH_dOH_iOH 0.17 3.12 - pair_coeff @atom:1074_bHO_aHO_dHO_iHO @atom:1074_bHO_aHO_dHO_iHO 0.00 0.00 - pair_coeff @atom:1075_bSi_aSi_dSi_iSi @atom:1075_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1076_bSi_aSi_dSi_iSi @atom:1076_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1077_bSi_aSi_dSi_iSi @atom:1077_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1078_bOS_aOS_dOS_iOS @atom:1078_bOS_aOS_dOS_iOS 0.14 2.90 - pair_coeff @atom:1079_bSi_aSi_dSi_iSi @atom:1079_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1080_bSi_aSi_dSi_iSi @atom:1080_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1081_bSi_aSi_dSi_iSi @atom:1081_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1082_bSi_aSi_dSi_iSi @atom:1082_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1083_bSi_aSi_dSi_iSi @atom:1083_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1084_bSi_aSi_dSi_iSi @atom:1084_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1096_bCA_aCA_dCA_iCA @atom:1096_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:1097_bHA_aHA_dHA_iHA @atom:1097_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:1098_bCA_aCA_dCA_iCA @atom:1098_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:1099_bHA_aHA_dHA_iHA @atom:1099_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:1100_bF~_aF~_dF~_iF~ @atom:1100_bF~_aF~_dF~_iF~ 0.72000 3.08 - pair_coeff @atom:1101_bCl_aCl_dCl_iCl @atom:1101_bCl_aCl_dCl_iCl 0.11779 4.18 - pair_coeff @atom:1102_bBr_aBr_dBr_iBr @atom:1102_bBr_aBr_dBr_iBr 0.09000 4.51 - pair_coeff @atom:1103_bI~_aI~_dI~_iI~ @atom:1103_bI~_aI~_dI~_iI~ 0.07000 5.15 - pair_coeff @atom:1106_bLi_aLi_dLi_iLi @atom:1106_bLi_aLi_dLi_iLi 0.018279 2.70 - pair_coeff @atom:1107_bNa_aNa_dNa_iNa @atom:1107_bNa_aNa_dNa_iNa 0.002772 3.35 - pair_coeff @atom:1108_bK~_aK~_dK~_iK~ @atom:1108_bK~_aK~_dK~_iK~ 0.000328 4.06 - pair_coeff @atom:1109_bRb_aRb_dRb_iRb @atom:1109_bRb_aRb_dRb_iRb 0.000171 4.32 - pair_coeff @atom:1110_bCs_aCs_dCs_iCs @atom:1110_bCs_aCs_dCs_iCs 0.000081 4.82 - pair_coeff @atom:1111_bMg_aMg_dMg_iMg @atom:1111_bMg_aMg_dMg_iMg 0.875044 2.91 - pair_coeff @atom:1112_bCa_aCa_dCa_iCa @atom:1112_bCa_aCa_dCa_iCa 0.449657 3.47 - pair_coeff @atom:1113_bSr_aSr_dSr_iSr @atom:1113_bSr_aSr_dSr_iSr 0.118226 3.82 - pair_coeff @atom:1114_bBa_aBa_dBa_iBa @atom:1114_bBa_aBa_dBa_iBa 0.047096 4.18 - pair_coeff @atom:1120_bCT_aCT_dCT_iCT @atom:1120_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1121_bCT_aCT_dCT_iCT @atom:1121_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1122_bCT_aCT_dCT_iCT @atom:1122_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1123_bCT_aCT_dCT_iCT @atom:1123_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1124_bHC_aHC_dHC_iHC @atom:1124_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:1125_bN3_aN3_dN3_iN3 @atom:1125_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:1126_bCA_aCA_dCA_iCA @atom:1126_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1127_bN3_aN3_dN3_iN3 @atom:1127_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:1128_bCA_aCA_dCA_iCA @atom:1128_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1151_bC|_aC|_dC|_iC| @atom:1151_bC|_aC|_dC|_iC| 0.076 3.550 - pair_coeff @atom:1152_bC|_aC|_dC|_iC| @atom:1152_bC|_aC|_dC|_iC| 0.076 3.550 - pair_coeff @atom:1153_bHC_aHC_dHC_iHC @atom:1153_bHC_aHC_dHC_iHC 0.030 2.420 - pair_coeff @atom:1154_bCM_aCM_dCM_iCM @atom:1154_bCM_aCM_dCM_iCM 0.086 3.300 - pair_coeff @atom:1155_bCM_aCM_dCM_iCM @atom:1155_bCM_aCM_dCM_iCM 0.086 3.300 - pair_coeff @atom:1156_bCM_aCM_dCM_iCM @atom:1156_bCM_aCM_dCM_iCM 0.086 3.300 - pair_coeff @atom:1157_bC°_aC°_dC°_iC° @atom:1157_bC°_aC°_dC°_iC° 0.086 3.300 - pair_coeff @atom:1158_bC°_aC°_dC°_iC° @atom:1158_bC°_aC°_dC°_iC° 0.086 3.300 - pair_coeff @atom:1159_bO~_aO~_dO~_iO~ @atom:1159_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:1160_bC°_aC°_dC°_iC° @atom:1160_bC°_aC°_dC°_iC° 0.06762 2.620 - pair_coeff @atom:1161_bO~_aO~_dO~_iO~ @atom:1161_bO~_aO~_dO~_iO~ 0.188814 2.930 - pair_coeff @atom:1200_bCT_aCT_dCT_iCT @atom:1200_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1233_bSA_aSA_dSA_iSA @atom:1233_bSA_aSA_dSA_iSA 0.355 3.600 - pair_coeff @atom:1234_bCR_aCR_dCR_iCR @atom:1234_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:1235_bNB_aNB_dNB_iNB @atom:1235_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:1236_bCV_aCV_dCV_iCV @atom:1236_bCV_aCV_dCV_iCV 0.070 3.550 - pair_coeff @atom:1237_bCW_aCW_dCW_iCW @atom:1237_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:1239_bHA_aHA_dHA_iHA @atom:1239_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:1240_bHA_aHA_dHA_iHA @atom:1240_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:1260_bCT_aCT_dCT_iCT @atom:1260_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1261_bCT_aCT_dCT_iCT @atom:1261_bCT_aCT_dCT_iCT 0.062 3.250 - pair_coeff @atom:1262_bOH_aOH_dOH_iOH @atom:1262_bOH_aOH_dOH_iOH 0.170 3.070 - pair_coeff @atom:1263_bHO_aHO_dHO_iHO @atom:1263_bHO_aHO_dHO_iHO 0.000 0.00 - pair_coeff @atom:1264_bF~_aF~_dF~_iF~ @atom:1264_bF~_aF~_dF~_iF~ 0.061 2.940 - pair_coeff @atom:1265_bHC_aHC_dHC_iHC @atom:1265_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:1268_bCY_aCY_dCY_iCY @atom:1268_bCY_aCY_dCY_iCY 0.088 3.430 - pair_coeff @atom:1269_bCM_aCM_dCM_iCM @atom:1269_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:1270_bCY_aCY_dCY_iCY @atom:1270_bCY_aCY_dCY_iCY 0.088 3.430 - pair_coeff @atom:1271_bCZ_aCZ_dCZ_iCZ @atom:1271_bCZ_aCZ_dCZ_iCZ 0.110 3.500 - pair_coeff @atom:9999_btipO_atipO_dtipO_itipO @atom:9999_btipO_atipO_dtipO_itipO 0.102 3.188 - pair_coeff @atom:9998_btipH_atipH_dtipH_itipH @atom:9998_btipH_atipH_dtipH_itipH 0.0 0.0 - pair_coeff @atom:9997_btipO_atipO_dtipO_itipO @atom:9997_btipO_atipO_dtipO_itipO 0.16275 3.16435 - pair_coeff @atom:9996_btipH_atipH_dtipH_itipH @atom:9996_btipH_atipH_dtipH_itipH 0.0 0.0 - pair_coeff @atom:9995_btipM_atipM_dtipM_itipM @atom:9995_btipM_atipM_dtipM_itipM 0.0 1.0 - pair_coeff @atom:9994_btipO_atipO_dtipO_itipO @atom:9994_btipO_atipO_dtipO_itipO 0.1780 3.0970 - pair_coeff @atom:9993_btipH_atipH_dtipH_itipH @atom:9993_btipH_atipH_dtipH_itipH 0.0 1.0 - pair_coeff @atom:9992_btipL_atipL_dtipL_itipL @atom:9992_btipL_atipL_dtipL_itipL 0.0 1.0 - pair_coeff @atom:9991_bspcO_aspcO_dspcO_ispcO @atom:9991_bspcO_aspcO_dspcO_ispcO 0.1553 3.166 - pair_coeff @atom:9989_bspcO_aspcO_dspcO_ispcO @atom:9989_bspcO_aspcO_dspcO_ispcO 0.1553 3.166 - pair_coeff @atom:9990_bspcH_aspcH_dspcH_ispcH @atom:9990_bspcH_aspcH_dspcH_ispcH 0.0 0.0 - pair_coeff @atom:9988_bspcH_aspcH_dspcH_ispcH @atom:9988_bspcH_aspcH_dspcH_ispcH 0.0 0.0 - pair_coeff @atom:9987_bopcO_aopcO_dopcO_iopcO @atom:9987_bopcO_aopcO_dopcO_iopcO 0.21280 3.166552 - pair_coeff @atom:9986_bopcH_aopcH_dopcH_iopcH @atom:9986_bopcH_aopcH_dopcH_iopcH 0.0 0.0 - pair_coeff @atom:9985_bopcE_aopcE_dopcE_iopcE @atom:9985_bopcE_aopcE_dopcE_iopcE 0.0 1.781797 - } # (end of pair_coeffs) - - - - - # NOTE: all bonded interaction name can't have '*' or '?' characters, so in each - # bonded sections such characters will be replaced with another character - # that, at the time of writing, is not used for atom types (* -> £, ? -> €). - - - - # ------- Bond Interactions: ------- - # https://docs.lammps.org/bond_harmonic.html - # Syntax: - # bond_coeff BondTypeName parameters... - - - write_once("In Settings") { - bond_coeff @bond:C£_C2 317. 1.495 # TRP(OL) - bond_coeff @bond:C£_CB 388. 1.459 # TRP - bond_coeff @bond:C£_CC 546. 1.352 # TRP - bond_coeff @bond:C£_CG 546. 1.352 # TRP - bond_coeff @bond:C£_CT 317. 1.495 # TRP(OL) - bond_coeff @bond:C£_CW 546. 1.352 # TRP - bond_coeff @bond:C£_HC 340. 1.08 # - bond_coeff @bond:B~_OS 320. 1.486 # wlj temp borate B3LYP - bond_coeff @bond:C!_C! 385. 1.460 # wlj - bond_coeff @bond:C!_C= 385. 1.38 # MKD MP2(full)/6-311G(d,p) - bond_coeff @bond:C!_CM 385. 1.460 # wlj - bond_coeff @bond:C!_CR 385. 1.460 # wlj - bond_coeff @bond:C!_CS 385. 1.460 # wlj - bond_coeff @bond:C!_CU 385. 1.460 # wlj - bond_coeff @bond:C!_CV 385. 1.460 # wlj - bond_coeff @bond:C!_CW 385. 1.460 # wlj - bond_coeff @bond:C!_C~ 385. 1.460 # wlj - bond_coeff @bond:C!_NA 427. 1.381 # MKD changed from 1.440 to 1.381 - bond_coeff @bond:C!_NC 483. 1.339 # wlj - bond_coeff @bond:C!_NE 385. 1.42 # - bond_coeff @bond:C+_HC 532.8 1.084 # wlj - " - bond_coeff @bond:C2_C2 260. 1.526 # AA(OL) - bond_coeff @bond:C2_C3 260. 1.526 # ILE(OL) - bond_coeff @bond:C2_CA 317. 1.51 # PHE,TYR - bond_coeff @bond:C2_CC 317. 1.504 # HIS - bond_coeff @bond:C2_CD 317. 1.51 # PHE,TYR - bond_coeff @bond:C2_CH 260. 1.526 # AA,SUG - bond_coeff @bond:C2_F~ 367. 1.38 # wlj - bond_coeff @bond:C2_N2 337. 1.463 # ARG(OL) - bond_coeff @bond:C2_N3 367. 1.471 # LYS(OL) - bond_coeff @bond:C2_NT 382. 1.448 # JACS 112, 8314 (90) - bond_coeff @bond:C2_N~ 337. 1.449 # GLY(OL) - bond_coeff @bond:C2_OH 386. 1.425 # SUG(OL),SER - bond_coeff @bond:C2_OS 320. 1.425 # SUG(OL) - bond_coeff @bond:C2_SH 222. 1.81 # CYS(OL) - bond_coeff @bond:C2_S~ 222. 1.81 # CYX(OL) - bond_coeff @bond:C3_C3 260. 1.526 # Ethane - bond_coeff @bond:C3_CH 260. 1.526 # ALA - bond_coeff @bond:C3_CM 317. 1.51 # THY(use std C-C) - bond_coeff @bond:C3_N2 337. 1.463 # ARG(OL) - bond_coeff @bond:C3_N3 367. 1.471 # - bond_coeff @bond:C3_NT 382. 1.448 # " - bond_coeff @bond:C3_N~ 337. 1.449 # est - bond_coeff @bond:C3_N§ 337. 1.475 # 9 methyl bases - bond_coeff @bond:C3_OH 386. 1.425 # SUG(OL),SER - bond_coeff @bond:C3_OS 320. 1.425 # DMP - bond_coeff @bond:C3_SH 222. 1.81 # CYS(OL) - bond_coeff @bond:C3_S~ 222. 1.81 # MET(OL) - bond_coeff @bond:C7_C2 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C7_C3 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C7_C7 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C7_CH 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C7_CT 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C8_C2 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C8_C3 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C8_C7 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C8_C8 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C8_CH 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C8_CT 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C9_C7 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C9_C8 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C9_C9 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C=_C= 385. 1.460 # wlj 1,3-diene 3/97 - bond_coeff @bond:C=_CT 317. 1.51 # wlj - bond_coeff @bond:C=_CZ 400. 1.426 # wlj 9/06 - bond_coeff @bond:C=_C~ 385. 1.460 # wlj acrolein - bond_coeff @bond:C=_HA 340. 1.08 # wlj - bond_coeff @bond:C=_HC 340. 1.08 # wlj - bond_coeff @bond:C=_N2 481. 1.340 # wlj - bond_coeff @bond:C=_N= 415. 1.428 # wlj azadiene 9/02 - bond_coeff @bond:C=_NC 457. 1.290 # imine - bond_coeff @bond:C=_N~ 481. 1.340 # wlj - bond_coeff @bond:CA_Br 300. 1.87 # wlj - bond_coeff @bond:CA_C! 469. 1.40 # - bond_coeff @bond:CA_C= 427. 1.433 # - bond_coeff @bond:CA_CA 469. 1.40 # TRP,TYR,PHE - bond_coeff @bond:CA_CB 469. 1.404 # ADE - bond_coeff @bond:CA_CC 469. 1.40 # TRP - bond_coeff @bond:CA_CD 469. 1.40 # PHE,TYR - bond_coeff @bond:CA_CJ 427. 1.433 # CYT - bond_coeff @bond:CA_CM 427. 1.433 # - bond_coeff @bond:CA_CN 469. 1.40 # TRP - bond_coeff @bond:CA_CT 317. 1.51 # PHE,TYR - bond_coeff @bond:CA_CW 546. 1.367 # pyrrole - wlj - bond_coeff @bond:CA_CY 317. 1.49 # wlj - bond_coeff @bond:CA_CZ 400. 1.451 # wlj 9/98 - bond_coeff @bond:CA_Cl 300. 1.725 # wlj - bond_coeff @bond:CA_C| 427. 1.433 # - bond_coeff @bond:CA_F~ 420. 1.354 # wlj - bond_coeff @bond:CA_HA 367. 1.080 # PHE, etc. - bond_coeff @bond:CA_I~ 250. 2.08 # wlj - bond_coeff @bond:CA_N2 481. 1.340 # ARG - bond_coeff @bond:CA_N3 400. 1.45 # LYS(OL) - bond_coeff @bond:CA_NA 427. 1.381 # GUA - bond_coeff @bond:CA_NB 414. 1.391 # Added DSM (from CB-NB) - bond_coeff @bond:CA_NC 483. 1.339 # ADE,GUA,CYT - bond_coeff @bond:CA_NO 400. 1.460 # wlj nitro - bond_coeff @bond:CA_NT 481. 1.340 # wlj/rr anilines - bond_coeff @bond:CA_NY 382. 1.385 # jtr - neutral Arg; MLL - bond_coeff @bond:CA_NZ 400. 1.410 # wlj 10/04 isonitrile - bond_coeff @bond:CA_N~ 427. 1.381 # Added DSM (from GUA) - bond_coeff @bond:CA_OH 450. 1.364 # - bond_coeff @bond:CA_OS 450. 1.364 # wlj - bond_coeff @bond:CA_P~ 220. 1.78 # - bond_coeff @bond:CA_SH 250. 1.74 # wlj - bond_coeff @bond:CA_S~ 250. 1.76 # thioanisole copy from CW-S rcr HIVRT - bond_coeff @bond:CB_C! 469. 1.40 # - bond_coeff @bond:CB_CB 520. 1.370 # ADE,GUA - bond_coeff @bond:CB_CD 469. 1.40 # TRP - bond_coeff @bond:CB_CN 447. 1.419 # TRP - bond_coeff @bond:CB_CT 317. 1.51 # Added DSM (from CA-CT) - bond_coeff @bond:CB_CV 520. 1.410 # ADE,GUA - bond_coeff @bond:CB_NA 436. 1.374 # wlj - bond_coeff @bond:CB_NB 414. 1.391 # ADE,GUA,HIS - bond_coeff @bond:CB_NC 461. 1.354 # ADE,GUA - bond_coeff @bond:CB_N§ 436. 1.374 # ADE,GUA - bond_coeff @bond:CB_OS 340. 1.360 # wlj - bond_coeff @bond:CC_CB 520. 1.370 # Added DSM (from CB-CB) - bond_coeff @bond:CC_CF 512. 1.375 # HIS - bond_coeff @bond:CC_CG 518. 1.371 # HIS - bond_coeff @bond:CC_CT 317. 1.504 # HIS - bond_coeff @bond:CC_CV 512. 1.375 # HIS - bond_coeff @bond:CC_CW 518. 1.371 # HIS - bond_coeff @bond:CC_NA 422. 1.385 # HIS - bond_coeff @bond:CC_NB 410. 1.394 # ADE,GUA,HIS - bond_coeff @bond:CD_CC 469. 1.40 # TRP - bond_coeff @bond:CD_CD 469. 1.40 # TRP,TYR,PHE - bond_coeff @bond:CD_CN 469. 1.40 # TRP - bond_coeff @bond:CE_NB 529. 1.304 # ADE,GUA - bond_coeff @bond:CE_N§ 440. 1.371 # ADE,GUA - bond_coeff @bond:CF_CF 268. 1.529 # wlj JPC 105, 4118 (2001) - bond_coeff @bond:CF_F~ 367. 1.332 # wlj JPCA 105, 4118 (2001) - bond_coeff @bond:CF_NB 410. 1.394 # ADE,GUA,HIS - bond_coeff @bond:CG_NA 427. 1.381 # TRP,HIS - bond_coeff @bond:CH_CH 260. 1.526 # SUG(as in CH-C2),ILE - bond_coeff @bond:CH_NT 382. 1.448 # wlj - MM3 based - bond_coeff @bond:CH_N~ 337. 1.449 # AA - bond_coeff @bond:CH_N§ 337. 1.475 # ADE,GUA,CYT,URA - bond_coeff @bond:CH_OH 386. 1.425 # RSUG,THR - bond_coeff @bond:CH_OS 320. 1.425 # SUG - bond_coeff @bond:CI_NC 502. 1.324 # ADE - bond_coeff @bond:CJ_CJ 549. 1.350 # URA,CYT - bond_coeff @bond:CJ_CM 549. 1.350 # THY - bond_coeff @bond:CJ_N§ 448. 1.365 # URA,CYT - bond_coeff @bond:CK_H5 367. 1.08 # - bond_coeff @bond:CK_HA 340. 1.08 # - bond_coeff @bond:CK_NA 440. 1.371 # - bond_coeff @bond:CK_NB 529. 1.304 # - bond_coeff @bond:CK_N§ 440. 1.371 # - bond_coeff @bond:CM_Br 300. 1.90 # wlj - bond_coeff @bond:CM_C= 549. 1.340 # wlj - bond_coeff @bond:CM_CM 549. 1.340 # wlj - bond_coeff @bond:CM_CT 317. 1.51 # wlj - bond_coeff @bond:CM_CY 317. 1.51 # hept, copy from CM-CT rcr HIVRT - bond_coeff @bond:CM_CZ 400. 1.426 # wlj 9/06 - bond_coeff @bond:CM_Cl 300. 1.725 # wlj - bond_coeff @bond:CM_F~ 420. 1.340 # wlj - bond_coeff @bond:CM_H4 367. 1.08 # - bond_coeff @bond:CM_HA 340. 1.08 # wlj - bond_coeff @bond:CM_HC 340. 1.08 # wlj - bond_coeff @bond:CM_I~ 250. 2.08 # wlj - bond_coeff @bond:CM_NA 448. 1.365 # copy from above for CytH+ (jtr 5-14-91) - bond_coeff @bond:CM_NC 483. 1.339 # ADE,GUA,CYT - bond_coeff @bond:CM_N~ 427. 1.381 # wlj - bond_coeff @bond:CM_N§ 448. 1.365 # - bond_coeff @bond:CM_OH 450. 1.370 # wlj - bond_coeff @bond:CM_OS 450. 1.370 # wlj - bond_coeff @bond:CM_S~ 250. 1.76 # hept, copy from CW-S rcr HIVRT - bond_coeff @bond:CN_NA 428. 1.38 # TRP - bond_coeff @bond:CO_C2 260. 1.526 # " - bond_coeff @bond:CO_C3 260. 1.526 # " - bond_coeff @bond:CO_N§ 337. 1.475 # jtr (12/7/01) - bond_coeff @bond:CO_OS 320. 1.38 # Acetal - wlj 2/93 - bond_coeff @bond:CP_C! 385. 1.46 # MKD New Thiophene -MP2(full)/6-311G(d,p) - bond_coeff @bond:CP_CS 546. 1.38 # MKD New Thiophene -MP2(full)/6-311G(d,p) - bond_coeff @bond:CP_CT 278. 1.496 # JT-R 2014/04 2-alkyl thiophenes, MP2/aug-cc-pVTZ - bond_coeff @bond:CP_HA 367. 1.08 # MKD New Thiophene -MP2(full)/6-311G(d,p) - bond_coeff @bond:CP_NA 477. 1.343 # HIS - bond_coeff @bond:CP_NB 488. 1.335 # HIS(MOD) - bond_coeff @bond:CP_NT 481. 1.380 # JT-R 2014/04 2-amino thiophenes - bond_coeff @bond:CP_OH 278. 1.366 # JT-R 2014/04 2-alkyl thiophenes, MP2/aug-cc-pVTZ - bond_coeff @bond:CP_OS 340. 1.356 # JT-R 2014/04 thiophene ethers - bond_coeff @bond:CP_SA__1 250. 1.74 # wlj - bond_coeff @bond:CP_SA__2 250. 1.71 # MKD New Thiophene -MP2(full)/6-311G(d,p), JT-R 2014/04 change "S " to SA - bond_coeff @bond:CP_SH 220. 1.763 # JT-R 2014/04 thiophene thiol - bond_coeff @bond:CP_S~ 250. 1.74 # wlj - bond_coeff @bond:CQ_H5 367. 1.08 # - bond_coeff @bond:CQ_HA 367. 1.08 # - bond_coeff @bond:CQ_N2 481. 1.340 # wlj - bond_coeff @bond:CQ_NC 502. 1.324 # - bond_coeff @bond:CQ_N~ 427. 1.381 # wlj - bond_coeff @bond:CR_Br 300. 1.87 # wlj - bond_coeff @bond:CR_CS 520. 1.370 # wlj - bond_coeff @bond:CR_Cl 300. 1.725 # wlj - bond_coeff @bond:CR_F~ 420. 1.354 # wlj - bond_coeff @bond:CR_H5 367. 1.08 # - bond_coeff @bond:CR_HA 367. 1.08 # - bond_coeff @bond:CR_I~ 250. 2.08 # wlj - bond_coeff @bond:CR_N2 481. 1.340 # wlj - bond_coeff @bond:CR_NA 477. 1.343 # HIS - bond_coeff @bond:CR_NB 488. 1.335 # HIS(MOD) - bond_coeff @bond:CR_NC 461. 1.354 # wlj - bond_coeff @bond:CR_NS 477. 1.343 # HIS - bond_coeff @bond:CR_NX 477. 1.343 # HIS - bond_coeff @bond:CR_SA 250. 1.76 # wlj - bond_coeff @bond:CR_S~ 250. 1.76 # wlj - bond_coeff @bond:CS_Br 300. 1.87 # wlj - bond_coeff @bond:CS_CB 469. 1.424 # " - bond_coeff @bond:CS_CS 469. 1.424 # " - bond_coeff @bond:CS_CT 317. 1.495 # wlj - bond_coeff @bond:CS_CW 546. 1.367 # wlj/nm - bond_coeff @bond:CS_Cl 300. 1.725 # wlj - bond_coeff @bond:CS_F~ 420. 1.354 # wlj - bond_coeff @bond:CS_HA 367. 1.080 # " - bond_coeff @bond:CS_I~ 250. 2.08 # wlj - bond_coeff @bond:CS_NZ 400. 1.29 # wlj 07/11 diazo - bond_coeff @bond:CT_Br 245. 1.945 # wlj - bond_coeff @bond:CT_C+ 532.8 1.460 # wlj - JACS 94, 4632 (1972) - bond_coeff @bond:CT_C2 260. 1.526 # Added DSM (from C2-CH) - bond_coeff @bond:CT_C3 260. 1.526 # Added DSM (from C3-CH) - bond_coeff @bond:CT_CO 268. 1.5290 # =CT-CT - wd 3/95 - bond_coeff @bond:CT_CT 268. 1.529 # CHARMM 22 parameter file - bond_coeff @bond:CT_CU 317. 1.49 # MKD MP2(full)/6-311G(d,p) - 3-methyl-isoxazole - bond_coeff @bond:CT_CZ 390. 1.470 # wlj 9/98 do 11/98 - bond_coeff @bond:CT_Cl 245. 1.781 # wlj - from MM2 (Tet 31, 1971 (75)) - bond_coeff @bond:CT_F~ 367. 1.36 # wlj compromise JPCA 7202 (2006) - bond_coeff @bond:CT_HC 340. 1.09 # CHARMM 22 parameter file - bond_coeff @bond:CT_I~ 200. 2.19 # wlj see JPOC 7, 420 (1994) - bond_coeff @bond:CT_N2 337. 1.463 # ARG(OL) - bond_coeff @bond:CT_N3 367. 1.471 # LYS(OL) - bond_coeff @bond:CT_NA 337. 1.475 # copy from above for CytH+ (jtr 5-14-91) - bond_coeff @bond:CT_NC 337. 1.449 # wlj azide - bond_coeff @bond:CT_NE 337. 1.475 # - bond_coeff @bond:CT_NM 337. 1.449 # - bond_coeff @bond:CT_NO 375. 1.490 # wlj nitro - bond_coeff @bond:CT_NT 382. 1.448 # " - bond_coeff @bond:CT_NY 382. 1.448 # jtr - neutral Arg; MLL - bond_coeff @bond:CT_NZ 390. 1.430 # wlj 10/04 isonitrile - bond_coeff @bond:CT_N^ 337. 1.449 # wlj - bond_coeff @bond:CT_N~ 337. 1.449 # - bond_coeff @bond:CT_N§ 337. 1.475 # - bond_coeff @bond:CT_OH 320. 1.41 # - bond_coeff @bond:CT_OS 320. 1.41 # - bond_coeff @bond:CT_P+ 212. 1.820 # wlj 9/97 - bond_coeff @bond:CT_P~ 212. 1.843 # wlj 11/95 MM3 based JACS 114, 8536 (92) - bond_coeff @bond:CT_SH 222. 1.81 # CYS(OL) - bond_coeff @bond:CT_S~ 222. 1.81 # CYX(OL) - bond_coeff @bond:CU_Br 300. 1.87 # wlj - bond_coeff @bond:CU_CA 469. 1.421 # " - bond_coeff @bond:CU_CS 469. 1.424 # wlj - bond_coeff @bond:CU_CW 520. 1.370 # wlj - bond_coeff @bond:CU_CZ 400. 1.451 # wlj 6/08 - bond_coeff @bond:CU_Cl 300. 1.725 # wlj - bond_coeff @bond:CU_F~ 420. 1.354 # wlj - bond_coeff @bond:CU_HA 367. 1.080 # " - bond_coeff @bond:CU_I~ 250. 2.08 # wlj - bond_coeff @bond:CU_NB 410. 1.320 # " - bond_coeff @bond:CU_N~ 427. 1.381 # wlj - bond_coeff @bond:CV_Br 300. 1.87 # wlj - bond_coeff @bond:CV_CT 317. 1.504 # jtr: HIE CB-CG - bond_coeff @bond:CV_CW 520. 1.370 # wlj imidazole - bond_coeff @bond:CV_Cl 300. 1.725 # wlj - bond_coeff @bond:CV_F~ 420. 1.354 # wlj - bond_coeff @bond:CV_H4 367. 1.08 # - bond_coeff @bond:CV_HA 367. 1.08 # - bond_coeff @bond:CV_I~ 250. 2.08 # wlj - bond_coeff @bond:CV_NB 410. 1.394 # ADE,GUA,HIS - bond_coeff @bond:CW_Br 300. 1.87 # wlj - bond_coeff @bond:CW_C=__1 481. 1.454 # JT-R 2014/04 2-vinyl furans - bond_coeff @bond:CW_C=__2 549. 1.365 # - bond_coeff @bond:CW_CM 481. 1.454 # JT-R 2014/04 2-vinyl furans - bond_coeff @bond:CW_CT 278. 1.488 # jpt changed from 317. 1.504 jtr: HID CB-CG - bond_coeff @bond:CW_CW 512. 1.375 # - bond_coeff @bond:CW_CY 317. 1.465 # wlj, JT-R 2014/04 copy for cyclopropyl-heterocycle - bond_coeff @bond:CW_Cl 300. 1.725 # wlj - bond_coeff @bond:CW_F~ 420. 1.354 # wlj - bond_coeff @bond:CW_H4 367. 1.08 # - bond_coeff @bond:CW_HA 367. 1.08 # pyrrole - wlj - bond_coeff @bond:CW_I~ 250. 2.08 # wlj - bond_coeff @bond:CW_NA 427. 1.381 # TRP,HIS - bond_coeff @bond:CW_NB 410. 1.394 # - bond_coeff @bond:CW_NT 481. 1.385 # JT-R 2014/04 2-amino pyrroles, furans - bond_coeff @bond:CW_N~ 427. 1.381 # wlj - bond_coeff @bond:CW_OA 340. 1.36 # JT-R 2014/04 Furan - wlj 4/97 - bond_coeff @bond:CW_OS 340. 1.36 # Furan - wlj 4/97 - bond_coeff @bond:CW_SA 250. 1.74 # wlj - bond_coeff @bond:CW_S~ 250. 1.74 # wlj - bond_coeff @bond:CX_CT 317. 1.504 # jtr: HIP CB-CG - bond_coeff @bond:CX_CX 520. 1.370 # copy from CV-CW for HIP - bond_coeff @bond:CX_HA 367. 1.08 # jtr - HIP - bond_coeff @bond:CX_NA 427. 1.381 # jtr - HIP - bond_coeff @bond:CY_CP 280. 1.473 # JT-R 2014/04 cyclopropyl thiophene - bond_coeff @bond:CY_CT 280. 1.510 # " - bond_coeff @bond:CY_CY 260. 1.520 # cyclopropanes, cyclobutanes - wlj - bond_coeff @bond:CY_CZ 400. 1.436 # wlj 6/23 - bond_coeff @bond:CY_HC 340. 1.088 # " - bond_coeff @bond:CY_NT 382. 1.448 # nev, copy from CT-NT rcr HIVRT - bond_coeff @bond:CY_N^ 337. 1.449 # wlj - bond_coeff @bond:CY_N~ 337. 1.449 # wlj - bond_coeff @bond:CY_O^ 260. 1.445 # oxetane MP2/6-311G(d,p) wlj 10/20 - bond_coeff @bond:CY_S~ 222. 1.81 # wlj - bond_coeff @bond:CZ_Br 330. 1.784 # wlj - bond_coeff @bond:CZ_CZ 1150. 1.210 # do 11/98 - JPOC, 9, 191 (1996) - bond_coeff @bond:CZ_Cl 330. 1.637 # wlj - bond_coeff @bond:CZ_F~ 450. 1.279 # wlj - bond_coeff @bond:CZ_NZ 650. 1.157 # wlj 9/98 - bond_coeff @bond:CZ_S~ 300. 1.685 # wlj 9/06 - bond_coeff @bond:C^_CY 317. 1.522 # wlj - bond_coeff @bond:C^_N^ 490. 1.335 # wlj - bond_coeff @bond:C^_O~ 570. 1.229 # wlj - bond_coeff @bond:C|_C! 549. 1.365 # wlj 4/13 - bond_coeff @bond:C|_C= 385. 1.460 # wlj 1,3-triene 6/08 - bond_coeff @bond:C|_CT 317. 1.51 # wlj - bond_coeff @bond:C|_CZ 400. 1.444 # wlj - bond_coeff @bond:C|_C| 549. 1.345 # wlj - bond_coeff @bond:C|_HA 340. 1.08 # wlj - bond_coeff @bond:C|_HC 340. 1.08 # wlj - bond_coeff @bond:C|_NC 457. 1.290 # imine - bond_coeff @bond:C~_Br 300. 1.98 # - bond_coeff @bond:C~_C2 317. 1.522 # GLY,ASP,GLU - bond_coeff @bond:C~_C3 317. 1.522 # END - bond_coeff @bond:C~_CA 400. 1.490 # wlj 8/97 - bond_coeff @bond:C~_CB 447. 1.419 # GUA - bond_coeff @bond:C~_CD 469. 1.40 # TYR - bond_coeff @bond:C~_CH 317. 1.522 # AA - bond_coeff @bond:C~_CJ 410. 1.444 # URA - bond_coeff @bond:C~_CM 410. 1.444 # THY - bond_coeff @bond:C~_CT 317. 1.522 # - bond_coeff @bond:C~_CV 400. 1.490 # wlj 6/14 - bond_coeff @bond:C~_CW 400. 1.490 # bhap, copy from C -CA rcr HIVRT - bond_coeff @bond:C~_CZ 400. 1.444 # wlj 9/06 - bond_coeff @bond:C~_Cl 300. 1.79 # wlj - bond_coeff @bond:C~_C~ 350. 1.510 # wlj oxalic acid, etc. - bond_coeff @bond:C~_F~ 420. 1.357 # wlj - bond_coeff @bond:C~_N= 457. 1.290 # imine - bond_coeff @bond:C~_NA 418. 1.388 # URAGUA - bond_coeff @bond:C~_NC 457. 1.358 # CYT - bond_coeff @bond:C~_NM 490. 1.335 # AA - bond_coeff @bond:C~_NT 317. 1.522 # nev, copy from C -CT rcr HIVRT - bond_coeff @bond:C~_NZ 400. 1.29 # wlj 07/11 diazo - bond_coeff @bond:C~_N~ 490. 1.335 # AA - bond_coeff @bond:C~_N§ 424. 1.383 # CYT,URA - bond_coeff @bond:C~_O2 656. 1.25 # GLU,ASP - bond_coeff @bond:C~_OH 450. 1.364 # TYR - bond_coeff @bond:C~_OS 214. 1.327 # J.Comp.Chem.1990,11,1181 SKF8 - bond_coeff @bond:C~_O~ 570. 1.229 # URAGUA,CYT,AA - bond_coeff @bond:C~_S= 400. 1.640 # wlj thioamide, etc. - bond_coeff @bond:C°_CM 700. 1.305 # wlj 9/06 allene - bond_coeff @bond:C°_O~ 700. 1.168 # wlj 9/06 ketene and CO2 - bond_coeff @bond:D3_D3 340. 0.30 # JZV - bond_coeff @bond:DM_Br 300. 0.30 # wlj - bond_coeff @bond:DM_CA 367. 0.30 # wlj - bond_coeff @bond:DM_CM 340. 0.30 # wlj - bond_coeff @bond:DM_CT 340. 0.30 # wlj - bond_coeff @bond:DM_CZ 340. 0.30 # wlj - bond_coeff @bond:DM_Cl 300. 0.30 # wlj - bond_coeff @bond:DM_D3 340. 0.30 # JZV - bond_coeff @bond:DM_DM 340. 0.30 # wlj - bond_coeff @bond:DM_F~ 300. 0.30 # wlj - bond_coeff @bond:DM_HA 340. 0.30 # wlj - bond_coeff @bond:DM_HC 340. 0.30 # wlj - bond_coeff @bond:DM_HO 340. 0.10 # wlj - bond_coeff @bond:DM_HS 340. 0.10 # wlj - bond_coeff @bond:DM_H~ 340. 0.10 # wlj - bond_coeff @bond:DM_I~ 300. 0.30 # wlj - bond_coeff @bond:DM_N3 340. 0.30 # wlj - bond_coeff @bond:DM_NB 367. 0.30 # wlj - bond_coeff @bond:DM_NC 367. 0.30 # wlj - bond_coeff @bond:DM_NT 340. 0.30 # wlj - bond_coeff @bond:DM_N~ 367. 0.30 # wlj - bond_coeff @bond:DM_OH 340. 0.30 # wlj - bond_coeff @bond:DM_ON 340. 0.10 # wlj - bond_coeff @bond:DM_OS 340. 0.30 # wlj - bond_coeff @bond:DM_OY 340. 0.30 # wlj - bond_coeff @bond:DM_O~ 553. 0.30 # wlj - bond_coeff @bond:DM_SZ 340. 0.50 # wlj - bond_coeff @bond:DM_S~ 340. 0.50 # wlj - bond_coeff @bond:H2_N2 434. 1.01 # ADE,GUA,CYT,GLN,ASN,ARG - bond_coeff @bond:H2_N~ 434. 1.01 # AA - bond_coeff @bond:H3_N2 434. 1.01 # ADE,GUA,CYT,GLN,ASN,ARG - bond_coeff @bond:H3_N3 434. 1.01 # LYS(OL) - bond_coeff @bond:HC_CO 340. 1.09 # =CT-HC - wd 3/95 - bond_coeff @bond:HC_CZ 420. 1.080 # do 01/99 - JPOC, 9, 191 (1996) - bond_coeff @bond:HC_C~ 340. 1.09 # wlj 7/96 - bond_coeff @bond:HC_HC 0. 1.75 # wlj for FEP - bond_coeff @bond:HO_OH 553. 0.945 # SUG(OL) wlj mod 0.96 -> 0.945 - bond_coeff @bond:HO_OS 553. 0.945 # SUG(OL) 6/6/94 - bond_coeff @bond:HS_SH 274. 1.336 # CYS(OL) - bond_coeff @bond:H~_N2 434. 1.01 # URA,GUA,HIS - bond_coeff @bond:H~_N3 434. 1.01 # - bond_coeff @bond:H~_NA 434. 1.01 # URA,GUA,HIS - bond_coeff @bond:H~_NT 434. 1.01 # - bond_coeff @bond:H~_N~ 434. 1.01 # AA - bond_coeff @bond:H~_N§ 434. 1.01 # - bond_coeff @bond:NA_NB 400. 1.349 # " - bond_coeff @bond:NB_NB 400. 1.280 # " could be N-N or N=N - bond_coeff @bond:NB_SA 250. 1.73 # wlj - bond_coeff @bond:NB_S~ 250. 1.73 # wlj - bond_coeff @bond:NC_H~ 434. 1.01 # jtr - neutral Arg; MLL - bond_coeff @bond:NC_NC 500. 1.320 # wlj pyridazine - bond_coeff @bond:NC_NZ 550. 1.24 # wlj azide - bond_coeff @bond:NC_ON 550. 1.210 # wlj nitroso - bond_coeff @bond:NE_C~ 418. 1.388 # MKD NE is synonym for NA in 5-membered rings such as hydantoin - bond_coeff @bond:NE_H~ 434. 1.01 # - bond_coeff @bond:NO_ON 550. 1.225 # wlj nitro - bond_coeff @bond:NS_CT 337. 1.475 # MKD synonym for CT-NA - bond_coeff @bond:NS_CW 427. 1.381 # MKD synonym for CW-NA - bond_coeff @bond:NT_NT 350. 1.430 # wlj revised 1/14 - bond_coeff @bond:NT_OH 320. 1.45 # wlj - bond_coeff @bond:NT_OS 320. 1.45 # wlj - bond_coeff @bond:NX_C! 385. 1.44 # MKD synonym for NA-C! - bond_coeff @bond:NX_CW 427. 1.38 # MKD synonym for NA-CW - bond_coeff @bond:NX_NB 400. 1.35 # MKD synonym for NA-NB - bond_coeff @bond:NY_H~ 434. 1.01 # jtr - neutral Arg; MLL - bond_coeff @bond:NZ_NZ 550. 1.13 # wlj azide & diazo - bond_coeff @bond:N~_OH 400. 1.38 # wlj - bond_coeff @bond:N~_ON 500. 1.270 # wlj pyridine N-oxide - bond_coeff @bond:N~_OS 320. 1.45 # wlj - bond_coeff @bond:N~_S~ 250. 1.73 # wlj - bond_coeff @bond:O2_P~ 525. 1.48 # SUG(OL) - bond_coeff @bond:OA_CR 462. 1.357 # " - bond_coeff @bond:OA_NB 462. 1.399 # " - bond_coeff @bond:OH_CO 320. 1.38 # =CO-OS - wd 3/96 - bond_coeff @bond:OH_P~ 230. 1.61 # SUG(OL) - bond_coeff @bond:OS_CR 462. 1.357 # " - bond_coeff @bond:OS_Cl 200. 1.69 # wlj - bond_coeff @bond:OS_NB 462. 1.399 # " - bond_coeff @bond:OS_OH 250. 1.47 # wlj - bond_coeff @bond:OS_OS 250. 1.47 # wlj - bond_coeff @bond:OS_P~ 230. 1.61 # SUG(OL) - bond_coeff @bond:O~_P~ 525. 1.48 # - bond_coeff @bond:SY_C3 222. 1.81 # - bond_coeff @bond:SY_C8 222. 1.76 # - bond_coeff @bond:SY_CA 340. 1.77 # - bond_coeff @bond:SY_CM 340. 1.79 # - bond_coeff @bond:SY_CT 340. 1.77 # - bond_coeff @bond:SY_F~ 450. 1.60 # - bond_coeff @bond:SY_NT 340. 1.77 # nev, copy from SY-CT rcr HIVRT - bond_coeff @bond:SY_N~ 434. 1.67 # - bond_coeff @bond:SY_OH 450. 1.67 # - bond_coeff @bond:SY_OS 450. 1.67 # - bond_coeff @bond:SY_OY 700. 1.44 # - bond_coeff @bond:SZ_CT 340. 1.79 # - bond_coeff @bond:SZ_OY 700. 1.53 # - bond_coeff @bond:Si_Br 151. 2.19 # wlj - bond_coeff @bond:Si_CA 280. 1.87 # wlj from MP2 - bond_coeff @bond:Si_CT 240. 1.87 # wlj fit to expt - bond_coeff @bond:Si_Cl 223. 2.02 # wlj - bond_coeff @bond:Si_F~ 461. 1.57 # wlj - bond_coeff @bond:Si_H~ 197. 1.485 # wlj fit to expt - bond_coeff @bond:Si_I~ 108. 2.44 # wlj - bond_coeff @bond:Si_NT 266. 1.74 # wlj - bond_coeff @bond:Si_OH 374. 1.66 # wlj - bond_coeff @bond:Si_OS 374. 1.66 # wlj - bond_coeff @bond:Si_P~ 108. 2.25 # wlj - bond_coeff @bond:Si_Si 125. 2.33 # wlj fit to expt - bond_coeff @bond:Si_S~ 144. 2.15 # wlj - bond_coeff @bond:S~_S~ 166. 2.038 # CYX(OL) SCHERAGA - bond_coeff @bond:U~_OU 500. 1.80 # J Phys Chem 97, 5685 (1993) - bond_coeff @bond:XB_Br 600. 1.60 # wlj for halogen bonding - bond_coeff @bond:XC_Cl 600. 1.60 # wlj - bond_coeff @bond:XI_I~ 600. 1.80 # wlj Sept 2011 - bond_coeff @bond:Zn_N~ 40. 2.05 # Merz, JACS 113, 8262 (1991) - bond_coeff @bond:Zn_OH 94. 1.80 # " - bond_coeff @bond:tipO_tipH 450.00 0.9572 # TIP3/4/5P/F O-H - bond_coeff @bond:spcO_spcH 450.00 1.000 # SPC-SPC/E O-H - bond_coeff @bond:opcO_opcH 450.00 0.8724 # OPC O-H - } # (end of bond_coeffs) - - write_once("Data Bonds By Type") { - @bond:C£_C2 @atom:*_bC**_a*_d*_i* @atom:*_bC2*_a*_d*_i* - @bond:C£_CB @atom:*_bC**_a*_d*_i* @atom:*_bCB*_a*_d*_i* - @bond:C£_CC @atom:*_bC**_a*_d*_i* @atom:*_bCC*_a*_d*_i* - @bond:C£_CG @atom:*_bC**_a*_d*_i* @atom:*_bCG*_a*_d*_i* - @bond:C£_CT @atom:*_bC**_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:C£_CW @atom:*_bC**_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:C£_HC @atom:*_bC**_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:B~_OS @atom:*_bB~*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:C!_C! @atom:*_bC!*_a*_d*_i* @atom:*_bC!*_a*_d*_i* - @bond:C!_C= @atom:*_bC!*_a*_d*_i* @atom:*_bC=*_a*_d*_i* - @bond:C!_CM @atom:*_bC!*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:C!_CR @atom:*_bC!*_a*_d*_i* @atom:*_bCR*_a*_d*_i* - @bond:C!_CS @atom:*_bC!*_a*_d*_i* @atom:*_bCS*_a*_d*_i* - @bond:C!_CU @atom:*_bC!*_a*_d*_i* @atom:*_bCU*_a*_d*_i* - @bond:C!_CV @atom:*_bC!*_a*_d*_i* @atom:*_bCV*_a*_d*_i* - @bond:C!_CW @atom:*_bC!*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:C!_C~ @atom:*_bC!*_a*_d*_i* @atom:*_bC~*_a*_d*_i* - @bond:C!_NA @atom:*_bC!*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:C!_NC @atom:*_bC!*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:C!_NE @atom:*_bC!*_a*_d*_i* @atom:*_bNE*_a*_d*_i* - @bond:C+_HC @atom:*_bC+*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:C2_C2 @atom:*_bC2*_a*_d*_i* @atom:*_bC2*_a*_d*_i* - @bond:C2_C3 @atom:*_bC2*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:C2_CA @atom:*_bC2*_a*_d*_i* @atom:*_bCA*_a*_d*_i* - @bond:C2_CC @atom:*_bC2*_a*_d*_i* @atom:*_bCC*_a*_d*_i* - @bond:C2_CD @atom:*_bC2*_a*_d*_i* @atom:*_bCD*_a*_d*_i* - @bond:C2_CH @atom:*_bC2*_a*_d*_i* @atom:*_bCH*_a*_d*_i* - @bond:C2_F~ @atom:*_bC2*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:C2_N2 @atom:*_bC2*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:C2_N3 @atom:*_bC2*_a*_d*_i* @atom:*_bN3*_a*_d*_i* - @bond:C2_NT @atom:*_bC2*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:C2_N~ @atom:*_bC2*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:C2_OH @atom:*_bC2*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:C2_OS @atom:*_bC2*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:C2_SH @atom:*_bC2*_a*_d*_i* @atom:*_bSH*_a*_d*_i* - @bond:C2_S~ @atom:*_bC2*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:C3_C3 @atom:*_bC3*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:C3_CH @atom:*_bC3*_a*_d*_i* @atom:*_bCH*_a*_d*_i* - @bond:C3_CM @atom:*_bC3*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:C3_N2 @atom:*_bC3*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:C3_N3 @atom:*_bC3*_a*_d*_i* @atom:*_bN3*_a*_d*_i* - @bond:C3_NT @atom:*_bC3*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:C3_N~ @atom:*_bC3*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:C3_N§ @atom:*_bC3*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:C3_OH @atom:*_bC3*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:C3_OS @atom:*_bC3*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:C3_SH @atom:*_bC3*_a*_d*_i* @atom:*_bSH*_a*_d*_i* - @bond:C3_S~ @atom:*_bC3*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:C7_C2 @atom:*_bC7*_a*_d*_i* @atom:*_bC2*_a*_d*_i* - @bond:C7_C3 @atom:*_bC7*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:C7_C7 @atom:*_bC7*_a*_d*_i* @atom:*_bC7*_a*_d*_i* - @bond:C7_CH @atom:*_bC7*_a*_d*_i* @atom:*_bCH*_a*_d*_i* - @bond:C7_CT @atom:*_bC7*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:C8_C2 @atom:*_bC8*_a*_d*_i* @atom:*_bC2*_a*_d*_i* - @bond:C8_C3 @atom:*_bC8*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:C8_C7 @atom:*_bC8*_a*_d*_i* @atom:*_bC7*_a*_d*_i* - @bond:C8_C8 @atom:*_bC8*_a*_d*_i* @atom:*_bC8*_a*_d*_i* - @bond:C8_CH @atom:*_bC8*_a*_d*_i* @atom:*_bCH*_a*_d*_i* - @bond:C8_CT @atom:*_bC8*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:C9_C7 @atom:*_bC9*_a*_d*_i* @atom:*_bC7*_a*_d*_i* - @bond:C9_C8 @atom:*_bC9*_a*_d*_i* @atom:*_bC8*_a*_d*_i* - @bond:C9_C9 @atom:*_bC9*_a*_d*_i* @atom:*_bC9*_a*_d*_i* - @bond:C=_C= @atom:*_bC=*_a*_d*_i* @atom:*_bC=*_a*_d*_i* - @bond:C=_CT @atom:*_bC=*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:C=_CZ @atom:*_bC=*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:C=_C~ @atom:*_bC=*_a*_d*_i* @atom:*_bC~*_a*_d*_i* - @bond:C=_HA @atom:*_bC=*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:C=_HC @atom:*_bC=*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:C=_N2 @atom:*_bC=*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:C=_N= @atom:*_bC=*_a*_d*_i* @atom:*_bN=*_a*_d*_i* - @bond:C=_NC @atom:*_bC=*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:C=_N~ @atom:*_bC=*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CA_Br @atom:*_bCA*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CA_C! @atom:*_bCA*_a*_d*_i* @atom:*_bC!*_a*_d*_i* - @bond:CA_C= @atom:*_bCA*_a*_d*_i* @atom:*_bC=*_a*_d*_i* - @bond:CA_CA @atom:*_bCA*_a*_d*_i* @atom:*_bCA*_a*_d*_i* - @bond:CA_CB @atom:*_bCA*_a*_d*_i* @atom:*_bCB*_a*_d*_i* - @bond:CA_CC @atom:*_bCA*_a*_d*_i* @atom:*_bCC*_a*_d*_i* - @bond:CA_CD @atom:*_bCA*_a*_d*_i* @atom:*_bCD*_a*_d*_i* - @bond:CA_CJ @atom:*_bCA*_a*_d*_i* @atom:*_bCJ*_a*_d*_i* - @bond:CA_CM @atom:*_bCA*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:CA_CN @atom:*_bCA*_a*_d*_i* @atom:*_bCN*_a*_d*_i* - @bond:CA_CT @atom:*_bCA*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CA_CW @atom:*_bCA*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:CA_CY @atom:*_bCA*_a*_d*_i* @atom:*_bCY*_a*_d*_i* - @bond:CA_CZ @atom:*_bCA*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:CA_Cl @atom:*_bCA*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CA_C| @atom:*_bCA*_a*_d*_i* @atom:*_bC|*_a*_d*_i* - @bond:CA_F~ @atom:*_bCA*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CA_HA @atom:*_bCA*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CA_I~ @atom:*_bCA*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CA_N2 @atom:*_bCA*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:CA_N3 @atom:*_bCA*_a*_d*_i* @atom:*_bN3*_a*_d*_i* - @bond:CA_NA @atom:*_bCA*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CA_NB @atom:*_bCA*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CA_NC @atom:*_bCA*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:CA_NO @atom:*_bCA*_a*_d*_i* @atom:*_bNO*_a*_d*_i* - @bond:CA_NT @atom:*_bCA*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:CA_NY @atom:*_bCA*_a*_d*_i* @atom:*_bNY*_a*_d*_i* - @bond:CA_NZ @atom:*_bCA*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* - @bond:CA_N~ @atom:*_bCA*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CA_OH @atom:*_bCA*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:CA_OS @atom:*_bCA*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CA_P~ @atom:*_bCA*_a*_d*_i* @atom:*_bP~*_a*_d*_i* - @bond:CA_SH @atom:*_bCA*_a*_d*_i* @atom:*_bSH*_a*_d*_i* - @bond:CA_S~ @atom:*_bCA*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:CB_C! @atom:*_bCB*_a*_d*_i* @atom:*_bC!*_a*_d*_i* - @bond:CB_CB @atom:*_bCB*_a*_d*_i* @atom:*_bCB*_a*_d*_i* - @bond:CB_CD @atom:*_bCB*_a*_d*_i* @atom:*_bCD*_a*_d*_i* - @bond:CB_CN @atom:*_bCB*_a*_d*_i* @atom:*_bCN*_a*_d*_i* - @bond:CB_CT @atom:*_bCB*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CB_CV @atom:*_bCB*_a*_d*_i* @atom:*_bCV*_a*_d*_i* - @bond:CB_NA @atom:*_bCB*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CB_NB @atom:*_bCB*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CB_NC @atom:*_bCB*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:CB_N§ @atom:*_bCB*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CB_OS @atom:*_bCB*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CC_CB @atom:*_bCC*_a*_d*_i* @atom:*_bCB*_a*_d*_i* - @bond:CC_CF @atom:*_bCC*_a*_d*_i* @atom:*_bCF*_a*_d*_i* - @bond:CC_CG @atom:*_bCC*_a*_d*_i* @atom:*_bCG*_a*_d*_i* - @bond:CC_CT @atom:*_bCC*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CC_CV @atom:*_bCC*_a*_d*_i* @atom:*_bCV*_a*_d*_i* - @bond:CC_CW @atom:*_bCC*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:CC_NA @atom:*_bCC*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CC_NB @atom:*_bCC*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CD_CC @atom:*_bCD*_a*_d*_i* @atom:*_bCC*_a*_d*_i* - @bond:CD_CD @atom:*_bCD*_a*_d*_i* @atom:*_bCD*_a*_d*_i* - @bond:CD_CN @atom:*_bCD*_a*_d*_i* @atom:*_bCN*_a*_d*_i* - @bond:CE_NB @atom:*_bCE*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CE_N§ @atom:*_bCE*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CF_CF @atom:*_bCF*_a*_d*_i* @atom:*_bCF*_a*_d*_i* - @bond:CF_F~ @atom:*_bCF*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CF_NB @atom:*_bCF*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CG_NA @atom:*_bCG*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CH_CH @atom:*_bCH*_a*_d*_i* @atom:*_bCH*_a*_d*_i* - @bond:CH_NT @atom:*_bCH*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:CH_N~ @atom:*_bCH*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CH_N§ @atom:*_bCH*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CH_OH @atom:*_bCH*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:CH_OS @atom:*_bCH*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CI_NC @atom:*_bCI*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:CJ_CJ @atom:*_bCJ*_a*_d*_i* @atom:*_bCJ*_a*_d*_i* - @bond:CJ_CM @atom:*_bCJ*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:CJ_N§ @atom:*_bCJ*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CK_H5 @atom:*_bCK*_a*_d*_i* @atom:*_bH5*_a*_d*_i* - @bond:CK_HA @atom:*_bCK*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CK_NA @atom:*_bCK*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CK_NB @atom:*_bCK*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CK_N§ @atom:*_bCK*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CM_Br @atom:*_bCM*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CM_C= @atom:*_bCM*_a*_d*_i* @atom:*_bC=*_a*_d*_i* - @bond:CM_CM @atom:*_bCM*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:CM_CT @atom:*_bCM*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CM_CY @atom:*_bCM*_a*_d*_i* @atom:*_bCY*_a*_d*_i* - @bond:CM_CZ @atom:*_bCM*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:CM_Cl @atom:*_bCM*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CM_F~ @atom:*_bCM*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CM_H4 @atom:*_bCM*_a*_d*_i* @atom:*_bH4*_a*_d*_i* - @bond:CM_HA @atom:*_bCM*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CM_HC @atom:*_bCM*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:CM_I~ @atom:*_bCM*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CM_NA @atom:*_bCM*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CM_NC @atom:*_bCM*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:CM_N~ @atom:*_bCM*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CM_N§ @atom:*_bCM*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CM_OH @atom:*_bCM*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:CM_OS @atom:*_bCM*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CM_S~ @atom:*_bCM*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:CN_NA @atom:*_bCN*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CO_C2 @atom:*_bCO*_a*_d*_i* @atom:*_bC2*_a*_d*_i* - @bond:CO_C3 @atom:*_bCO*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:CO_N§ @atom:*_bCO*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CO_OS @atom:*_bCO*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CP_C! @atom:*_bCP*_a*_d*_i* @atom:*_bC!*_a*_d*_i* - @bond:CP_CS @atom:*_bCP*_a*_d*_i* @atom:*_bCS*_a*_d*_i* - @bond:CP_CT @atom:*_bCP*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CP_HA @atom:*_bCP*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CP_NA @atom:*_bCP*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CP_NB @atom:*_bCP*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CP_NT @atom:*_bCP*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:CP_OH @atom:*_bCP*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:CP_OS @atom:*_bCP*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CP_SA__1 @atom:*_bCP*_a*_d*_i* @atom:*_bSA*_a*_d*_i* - @bond:CP_SA__2 @atom:*_bCP*_a*_d*_i* @atom:*_bSA*_a*_d*_i* - @bond:CP_SH @atom:*_bCP*_a*_d*_i* @atom:*_bSH*_a*_d*_i* - @bond:CP_S~ @atom:*_bCP*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:CQ_H5 @atom:*_bCQ*_a*_d*_i* @atom:*_bH5*_a*_d*_i* - @bond:CQ_HA @atom:*_bCQ*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CQ_N2 @atom:*_bCQ*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:CQ_NC @atom:*_bCQ*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:CQ_N~ @atom:*_bCQ*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CR_Br @atom:*_bCR*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CR_CS @atom:*_bCR*_a*_d*_i* @atom:*_bCS*_a*_d*_i* - @bond:CR_Cl @atom:*_bCR*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CR_F~ @atom:*_bCR*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CR_H5 @atom:*_bCR*_a*_d*_i* @atom:*_bH5*_a*_d*_i* - @bond:CR_HA @atom:*_bCR*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CR_I~ @atom:*_bCR*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CR_N2 @atom:*_bCR*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:CR_NA @atom:*_bCR*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CR_NB @atom:*_bCR*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CR_NC @atom:*_bCR*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:CR_NS @atom:*_bCR*_a*_d*_i* @atom:*_bNS*_a*_d*_i* - @bond:CR_NX @atom:*_bCR*_a*_d*_i* @atom:*_bNX*_a*_d*_i* - @bond:CR_SA @atom:*_bCR*_a*_d*_i* @atom:*_bSA*_a*_d*_i* - @bond:CR_S~ @atom:*_bCR*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:CS_Br @atom:*_bCS*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CS_CB @atom:*_bCS*_a*_d*_i* @atom:*_bCB*_a*_d*_i* - @bond:CS_CS @atom:*_bCS*_a*_d*_i* @atom:*_bCS*_a*_d*_i* - @bond:CS_CT @atom:*_bCS*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CS_CW @atom:*_bCS*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:CS_Cl @atom:*_bCS*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CS_F~ @atom:*_bCS*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CS_HA @atom:*_bCS*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CS_I~ @atom:*_bCS*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CS_NZ @atom:*_bCS*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* - @bond:CT_Br @atom:*_bCT*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CT_C+ @atom:*_bCT*_a*_d*_i* @atom:*_bC+*_a*_d*_i* - @bond:CT_C2 @atom:*_bCT*_a*_d*_i* @atom:*_bC2*_a*_d*_i* - @bond:CT_C3 @atom:*_bCT*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:CT_CO @atom:*_bCT*_a*_d*_i* @atom:*_bCO*_a*_d*_i* - @bond:CT_CT @atom:*_bCT*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CT_CU @atom:*_bCT*_a*_d*_i* @atom:*_bCU*_a*_d*_i* - @bond:CT_CZ @atom:*_bCT*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:CT_Cl @atom:*_bCT*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CT_F~ @atom:*_bCT*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CT_HC @atom:*_bCT*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:CT_I~ @atom:*_bCT*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CT_N2 @atom:*_bCT*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:CT_N3 @atom:*_bCT*_a*_d*_i* @atom:*_bN3*_a*_d*_i* - @bond:CT_NA @atom:*_bCT*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CT_NC @atom:*_bCT*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:CT_NE @atom:*_bCT*_a*_d*_i* @atom:*_bNE*_a*_d*_i* - @bond:CT_NM @atom:*_bCT*_a*_d*_i* @atom:*_bNM*_a*_d*_i* - @bond:CT_NO @atom:*_bCT*_a*_d*_i* @atom:*_bNO*_a*_d*_i* - @bond:CT_NT @atom:*_bCT*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:CT_NY @atom:*_bCT*_a*_d*_i* @atom:*_bNY*_a*_d*_i* - @bond:CT_NZ @atom:*_bCT*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* - @bond:CT_N^ @atom:*_bCT*_a*_d*_i* @atom:*_bN^*_a*_d*_i* - @bond:CT_N~ @atom:*_bCT*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CT_N§ @atom:*_bCT*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CT_OH @atom:*_bCT*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:CT_OS @atom:*_bCT*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CT_P+ @atom:*_bCT*_a*_d*_i* @atom:*_bP+*_a*_d*_i* - @bond:CT_P~ @atom:*_bCT*_a*_d*_i* @atom:*_bP~*_a*_d*_i* - @bond:CT_SH @atom:*_bCT*_a*_d*_i* @atom:*_bSH*_a*_d*_i* - @bond:CT_S~ @atom:*_bCT*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:CU_Br @atom:*_bCU*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CU_CA @atom:*_bCU*_a*_d*_i* @atom:*_bCA*_a*_d*_i* - @bond:CU_CS @atom:*_bCU*_a*_d*_i* @atom:*_bCS*_a*_d*_i* - @bond:CU_CW @atom:*_bCU*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:CU_CZ @atom:*_bCU*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:CU_Cl @atom:*_bCU*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CU_F~ @atom:*_bCU*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CU_HA @atom:*_bCU*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CU_I~ @atom:*_bCU*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CU_NB @atom:*_bCU*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CU_N~ @atom:*_bCU*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CV_Br @atom:*_bCV*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CV_CT @atom:*_bCV*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CV_CW @atom:*_bCV*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:CV_Cl @atom:*_bCV*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CV_F~ @atom:*_bCV*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CV_H4 @atom:*_bCV*_a*_d*_i* @atom:*_bH4*_a*_d*_i* - @bond:CV_HA @atom:*_bCV*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CV_I~ @atom:*_bCV*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CV_NB @atom:*_bCV*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CW_Br @atom:*_bCW*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CW_C=__1 @atom:*_bCW*_a*_d*_i* @atom:*_bC=*_a*_d*_i* - @bond:CW_C=__2 @atom:*_bCW*_a*_d*_i* @atom:*_bC=*_a*_d*_i* - @bond:CW_CM @atom:*_bCW*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:CW_CT @atom:*_bCW*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CW_CW @atom:*_bCW*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:CW_CY @atom:*_bCW*_a*_d*_i* @atom:*_bCY*_a*_d*_i* - @bond:CW_Cl @atom:*_bCW*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CW_F~ @atom:*_bCW*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CW_H4 @atom:*_bCW*_a*_d*_i* @atom:*_bH4*_a*_d*_i* - @bond:CW_HA @atom:*_bCW*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CW_I~ @atom:*_bCW*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CW_NA @atom:*_bCW*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CW_NB @atom:*_bCW*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CW_NT @atom:*_bCW*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:CW_N~ @atom:*_bCW*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CW_OA @atom:*_bCW*_a*_d*_i* @atom:*_bOA*_a*_d*_i* - @bond:CW_OS @atom:*_bCW*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CW_SA @atom:*_bCW*_a*_d*_i* @atom:*_bSA*_a*_d*_i* - @bond:CW_S~ @atom:*_bCW*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:CX_CT @atom:*_bCX*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CX_CX @atom:*_bCX*_a*_d*_i* @atom:*_bCX*_a*_d*_i* - @bond:CX_HA @atom:*_bCX*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CX_NA @atom:*_bCX*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CY_CP @atom:*_bCY*_a*_d*_i* @atom:*_bCP*_a*_d*_i* - @bond:CY_CT @atom:*_bCY*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CY_CY @atom:*_bCY*_a*_d*_i* @atom:*_bCY*_a*_d*_i* - @bond:CY_CZ @atom:*_bCY*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:CY_HC @atom:*_bCY*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:CY_NT @atom:*_bCY*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:CY_N^ @atom:*_bCY*_a*_d*_i* @atom:*_bN^*_a*_d*_i* - @bond:CY_N~ @atom:*_bCY*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CY_O^ @atom:*_bCY*_a*_d*_i* @atom:*_bO^*_a*_d*_i* - @bond:CY_S~ @atom:*_bCY*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:CZ_Br @atom:*_bCZ*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CZ_CZ @atom:*_bCZ*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:CZ_Cl @atom:*_bCZ*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CZ_F~ @atom:*_bCZ*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CZ_NZ @atom:*_bCZ*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* - @bond:CZ_S~ @atom:*_bCZ*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:C^_CY @atom:*_bC^*_a*_d*_i* @atom:*_bCY*_a*_d*_i* - @bond:C^_N^ @atom:*_bC^*_a*_d*_i* @atom:*_bN^*_a*_d*_i* - @bond:C^_O~ @atom:*_bC^*_a*_d*_i* @atom:*_bO~*_a*_d*_i* - @bond:C|_C! @atom:*_bC|*_a*_d*_i* @atom:*_bC!*_a*_d*_i* - @bond:C|_C= @atom:*_bC|*_a*_d*_i* @atom:*_bC=*_a*_d*_i* - @bond:C|_CT @atom:*_bC|*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:C|_CZ @atom:*_bC|*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:C|_C| @atom:*_bC|*_a*_d*_i* @atom:*_bC|*_a*_d*_i* - @bond:C|_HA @atom:*_bC|*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:C|_HC @atom:*_bC|*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:C|_NC @atom:*_bC|*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:C~_Br @atom:*_bC~*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:C~_C2 @atom:*_bC~*_a*_d*_i* @atom:*_bC2*_a*_d*_i* - @bond:C~_C3 @atom:*_bC~*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:C~_CA @atom:*_bC~*_a*_d*_i* @atom:*_bCA*_a*_d*_i* - @bond:C~_CB @atom:*_bC~*_a*_d*_i* @atom:*_bCB*_a*_d*_i* - @bond:C~_CD @atom:*_bC~*_a*_d*_i* @atom:*_bCD*_a*_d*_i* - @bond:C~_CH @atom:*_bC~*_a*_d*_i* @atom:*_bCH*_a*_d*_i* - @bond:C~_CJ @atom:*_bC~*_a*_d*_i* @atom:*_bCJ*_a*_d*_i* - @bond:C~_CM @atom:*_bC~*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:C~_CT @atom:*_bC~*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:C~_CV @atom:*_bC~*_a*_d*_i* @atom:*_bCV*_a*_d*_i* - @bond:C~_CW @atom:*_bC~*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:C~_CZ @atom:*_bC~*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:C~_Cl @atom:*_bC~*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:C~_C~ @atom:*_bC~*_a*_d*_i* @atom:*_bC~*_a*_d*_i* - @bond:C~_F~ @atom:*_bC~*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:C~_N= @atom:*_bC~*_a*_d*_i* @atom:*_bN=*_a*_d*_i* - @bond:C~_NA @atom:*_bC~*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:C~_NC @atom:*_bC~*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:C~_NM @atom:*_bC~*_a*_d*_i* @atom:*_bNM*_a*_d*_i* - @bond:C~_NT @atom:*_bC~*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:C~_NZ @atom:*_bC~*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* - @bond:C~_N~ @atom:*_bC~*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:C~_N§ @atom:*_bC~*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:C~_O2 @atom:*_bC~*_a*_d*_i* @atom:*_bO2*_a*_d*_i* - @bond:C~_OH @atom:*_bC~*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:C~_OS @atom:*_bC~*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:C~_O~ @atom:*_bC~*_a*_d*_i* @atom:*_bO~*_a*_d*_i* - @bond:C~_S= @atom:*_bC~*_a*_d*_i* @atom:*_bS=*_a*_d*_i* - @bond:C°_CM @atom:*_bC°*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:C°_O~ @atom:*_bC°*_a*_d*_i* @atom:*_bO~*_a*_d*_i* - @bond:D3_D3 @atom:*_bD3*_a*_d*_i* @atom:*_bD3*_a*_d*_i* - @bond:DM_Br @atom:*_bDM*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:DM_CA @atom:*_bDM*_a*_d*_i* @atom:*_bCA*_a*_d*_i* - @bond:DM_CM @atom:*_bDM*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:DM_CT @atom:*_bDM*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:DM_CZ @atom:*_bDM*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:DM_Cl @atom:*_bDM*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:DM_D3 @atom:*_bDM*_a*_d*_i* @atom:*_bD3*_a*_d*_i* - @bond:DM_DM @atom:*_bDM*_a*_d*_i* @atom:*_bDM*_a*_d*_i* - @bond:DM_F~ @atom:*_bDM*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:DM_HA @atom:*_bDM*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:DM_HC @atom:*_bDM*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:DM_HO @atom:*_bDM*_a*_d*_i* @atom:*_bHO*_a*_d*_i* - @bond:DM_HS @atom:*_bDM*_a*_d*_i* @atom:*_bHS*_a*_d*_i* - @bond:DM_H~ @atom:*_bDM*_a*_d*_i* @atom:*_bH~*_a*_d*_i* - @bond:DM_I~ @atom:*_bDM*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:DM_N3 @atom:*_bDM*_a*_d*_i* @atom:*_bN3*_a*_d*_i* - @bond:DM_NB @atom:*_bDM*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:DM_NC @atom:*_bDM*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:DM_NT @atom:*_bDM*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:DM_N~ @atom:*_bDM*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:DM_OH @atom:*_bDM*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:DM_ON @atom:*_bDM*_a*_d*_i* @atom:*_bON*_a*_d*_i* - @bond:DM_OS @atom:*_bDM*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:DM_OY @atom:*_bDM*_a*_d*_i* @atom:*_bOY*_a*_d*_i* - @bond:DM_O~ @atom:*_bDM*_a*_d*_i* @atom:*_bO~*_a*_d*_i* - @bond:DM_SZ @atom:*_bDM*_a*_d*_i* @atom:*_bSZ*_a*_d*_i* - @bond:DM_S~ @atom:*_bDM*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:H2_N2 @atom:*_bH2*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:H2_N~ @atom:*_bH2*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:H3_N2 @atom:*_bH3*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:H3_N3 @atom:*_bH3*_a*_d*_i* @atom:*_bN3*_a*_d*_i* - @bond:HC_CO @atom:*_bHC*_a*_d*_i* @atom:*_bCO*_a*_d*_i* - @bond:HC_CZ @atom:*_bHC*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:HC_C~ @atom:*_bHC*_a*_d*_i* @atom:*_bC~*_a*_d*_i* - @bond:HC_HC @atom:*_bHC*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:HO_OH @atom:*_bHO*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:HO_OS @atom:*_bHO*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:HS_SH @atom:*_bHS*_a*_d*_i* @atom:*_bSH*_a*_d*_i* - @bond:H~_N2 @atom:*_bH~*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:H~_N3 @atom:*_bH~*_a*_d*_i* @atom:*_bN3*_a*_d*_i* - @bond:H~_NA @atom:*_bH~*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:H~_NT @atom:*_bH~*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:H~_N~ @atom:*_bH~*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:H~_N§ @atom:*_bH~*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:NA_NB @atom:*_bNA*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:NB_NB @atom:*_bNB*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:NB_SA @atom:*_bNB*_a*_d*_i* @atom:*_bSA*_a*_d*_i* - @bond:NB_S~ @atom:*_bNB*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:NC_H~ @atom:*_bNC*_a*_d*_i* @atom:*_bH~*_a*_d*_i* - @bond:NC_NC @atom:*_bNC*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:NC_NZ @atom:*_bNC*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* - @bond:NC_ON @atom:*_bNC*_a*_d*_i* @atom:*_bON*_a*_d*_i* - @bond:NE_C~ @atom:*_bNE*_a*_d*_i* @atom:*_bC~*_a*_d*_i* - @bond:NE_H~ @atom:*_bNE*_a*_d*_i* @atom:*_bH~*_a*_d*_i* - @bond:NO_ON @atom:*_bNO*_a*_d*_i* @atom:*_bON*_a*_d*_i* - @bond:NS_CT @atom:*_bNS*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:NS_CW @atom:*_bNS*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:NT_NT @atom:*_bNT*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:NT_OH @atom:*_bNT*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:NT_OS @atom:*_bNT*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:NX_C! @atom:*_bNX*_a*_d*_i* @atom:*_bC!*_a*_d*_i* - @bond:NX_CW @atom:*_bNX*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:NX_NB @atom:*_bNX*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:NY_H~ @atom:*_bNY*_a*_d*_i* @atom:*_bH~*_a*_d*_i* - @bond:NZ_NZ @atom:*_bNZ*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* - @bond:N~_OH @atom:*_bN~*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:N~_ON @atom:*_bN~*_a*_d*_i* @atom:*_bON*_a*_d*_i* - @bond:N~_OS @atom:*_bN~*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:N~_S~ @atom:*_bN~*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:O2_P~ @atom:*_bO2*_a*_d*_i* @atom:*_bP~*_a*_d*_i* - @bond:OA_CR @atom:*_bOA*_a*_d*_i* @atom:*_bCR*_a*_d*_i* - @bond:OA_NB @atom:*_bOA*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:OH_CO @atom:*_bOH*_a*_d*_i* @atom:*_bCO*_a*_d*_i* - @bond:OH_P~ @atom:*_bOH*_a*_d*_i* @atom:*_bP~*_a*_d*_i* - @bond:OS_CR @atom:*_bOS*_a*_d*_i* @atom:*_bCR*_a*_d*_i* - @bond:OS_Cl @atom:*_bOS*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:OS_NB @atom:*_bOS*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:OS_OH @atom:*_bOS*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:OS_OS @atom:*_bOS*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:OS_P~ @atom:*_bOS*_a*_d*_i* @atom:*_bP~*_a*_d*_i* - @bond:O~_P~ @atom:*_bO~*_a*_d*_i* @atom:*_bP~*_a*_d*_i* - @bond:SY_C3 @atom:*_bSY*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:SY_C8 @atom:*_bSY*_a*_d*_i* @atom:*_bC8*_a*_d*_i* - @bond:SY_CA @atom:*_bSY*_a*_d*_i* @atom:*_bCA*_a*_d*_i* - @bond:SY_CM @atom:*_bSY*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:SY_CT @atom:*_bSY*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:SY_F~ @atom:*_bSY*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:SY_NT @atom:*_bSY*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:SY_N~ @atom:*_bSY*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:SY_OH @atom:*_bSY*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:SY_OS @atom:*_bSY*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:SY_OY @atom:*_bSY*_a*_d*_i* @atom:*_bOY*_a*_d*_i* - @bond:SZ_CT @atom:*_bSZ*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:SZ_OY @atom:*_bSZ*_a*_d*_i* @atom:*_bOY*_a*_d*_i* - @bond:Si_Br @atom:*_bSi*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:Si_CA @atom:*_bSi*_a*_d*_i* @atom:*_bCA*_a*_d*_i* - @bond:Si_CT @atom:*_bSi*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:Si_Cl @atom:*_bSi*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:Si_F~ @atom:*_bSi*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:Si_H~ @atom:*_bSi*_a*_d*_i* @atom:*_bH~*_a*_d*_i* - @bond:Si_I~ @atom:*_bSi*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:Si_NT @atom:*_bSi*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:Si_OH @atom:*_bSi*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:Si_OS @atom:*_bSi*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:Si_P~ @atom:*_bSi*_a*_d*_i* @atom:*_bP~*_a*_d*_i* - @bond:Si_Si @atom:*_bSi*_a*_d*_i* @atom:*_bSi*_a*_d*_i* - @bond:Si_S~ @atom:*_bSi*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:S~_S~ @atom:*_bS~*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:U~_OU @atom:*_bU~*_a*_d*_i* @atom:*_bOU*_a*_d*_i* - @bond:XB_Br @atom:*_bXB*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:XC_Cl @atom:*_bXC*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:XI_I~ @atom:*_bXI*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:Zn_N~ @atom:*_bZn*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:Zn_OH @atom:*_bZn*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:tipO_tipH @atom:*_btipO*_a*_d*_i* @atom:*_btipH*_a*_d*_i* - @bond:spcO_spcH @atom:*_bspcO*_a*_d*_i* @atom:*_bspcH*_a*_d*_i* - @bond:opcO_opcH @atom:*_bopcO*_a*_d*_i* @atom:*_bopcH*_a*_d*_i* - } # (end of bonds by type) - - - # ------- Angle Interactions: ------- - # https://docs.lammps.org/angle_harmonic.html - # Syntax: - # angle_coeff AngleTypeName parameters... - - - write_once("In Settings") { - angle_coeff @angle:C£_C2_CH 63.0 115.6 # TRP(OL) - angle_coeff @angle:C£_CB_CA 85. 134.9 # TRP(OL) - angle_coeff @angle:C£_CB_CC 85. 108.8 # TRP(OL) - angle_coeff @angle:C£_CB_CD 85. 134.9 # TRP(OL) - angle_coeff @angle:C£_CB_CN 85. 108.8 # TRP(OL) - angle_coeff @angle:C£_CC_NA 70. 108.7 # TRP(OL) - angle_coeff @angle:C£_CG_NA 70. 108.7 # TRP(OL) - angle_coeff @angle:C£_CT_CT 63.0 115.6 # TRP(OL) - angle_coeff @angle:C£_CT_HC 35. 109.5 # - angle_coeff @angle:C2_C£_CB 70. 128.6 # TRP(OL) - angle_coeff @angle:C2_C£_CC 70. 125. # TRP(OL) - angle_coeff @angle:C2_C£_CG 70. 125. # TRP(OL) - angle_coeff @angle:C2_C£_CW 70. 125. # TRP(OL) - angle_coeff @angle:CB_C£_CG 85. 106.4 # TRP(OL) - angle_coeff @angle:CB_C£_CT 70. 128.6 # TRP(OL) - angle_coeff @angle:CB_C£_CW 85. 106.4 # TRP(OL) - angle_coeff @angle:CT_C£_CW 70. 125. # TRP(OL) - angle_coeff @angle:HC_C£_CB 35. 126.8 # - angle_coeff @angle:HC_C£_CW 35. 126.8 # - angle_coeff @angle:Br_CM_HC 60. 114.0 # wlj - angle_coeff @angle:Br_CT_Br 78. 111.7 # wlj - angle_coeff @angle:Br_Si_CT 35. 110.5 # wlj - angle_coeff @angle:B~_OS_CT 92.6 108.6 # wlj - temp borate B3LYP - angle_coeff @angle:C!_C!_NA 63. 116.6 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C!_C!_NC 70. 120.0 # wlj 11/28/17 - angle_coeff @angle:C!_C=_C= 70. 118.1 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C!_C=_HA 35. 120.0 # wlj - angle_coeff @angle:C!_CA_C! 63. 120. # wlj - angle_coeff @angle:C!_CA_HA 35. 120. # wlj - angle_coeff @angle:C!_CA_NC 70. 124.0 # wlj " " " " - angle_coeff @angle:C!_CA_OH 70. 120. # MKD synonym for CA-CA-OH - angle_coeff @angle:C!_CB_CB 85. 117.3 # ADE - angle_coeff @angle:C!_CR_NA 70. 123.1 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C!_CR_NB 70. 125.2 # MKD MP2(full)/6-311G(d,p) changed from 130.0 - angle_coeff @angle:C!_CR_OS 70. 122.0 # wlj 12/06 - angle_coeff @angle:C!_CV_NB 35. 121.7 # wlj 6/13 - angle_coeff @angle:C!_CW_NA 70. 121.6 # wlj - angle_coeff @angle:C!_CW_NS 70. 121.6 # MKD synonym for C!-CW-NA - angle_coeff @angle:C!_CW_OS 70. 117.3 # MKD MP2(full)/6-311G(d,p) changed from 121.6 - angle_coeff @angle:C!_NA_CW 63. 125.2 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C!_NA_H~ 35. 118.0 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C!_NA_NB 63. 119.9 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C!_NC_DM 5.0 120.0 # wlj 8/07 - angle_coeff @angle:C!_NC_NC 70. 117.0 # MKD synonym for CA-NC-NC - angle_coeff @angle:C!_NE_C~ 63. 124.0 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:C!_NX_NB 63. 119.9 # MKD synonym for C!-NA-NB - angle_coeff @angle:C!_N~_S~ 70. 117. # wlj - angle_coeff @angle:C2_C2_C2 63.0 112.4 # PRO,LYS - angle_coeff @angle:C2_C2_C3 63.0 112.4 # alkanes - angle_coeff @angle:C2_C2_CA 63.0 112.4 # from C2-C2-C3 alkanes for SKF8 - angle_coeff @angle:C2_C2_CH 63.0 112.4 # MET - angle_coeff @angle:C2_C2_CO 63.0 112.4 # " - angle_coeff @angle:C2_C2_F~ 50. 109.5 # - angle_coeff @angle:C2_C2_N2 80.0 111.2 # ARG JCP 76, 1439 - angle_coeff @angle:C2_C2_N3 80.0 111.2 # LYS(OL) JCP 76, 1439 - angle_coeff @angle:C2_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:C2_C2_N~ 80.0 111.2 # PRO JCP 76, 1439 - angle_coeff @angle:C2_C2_OH 80.0 109.5 # alcohols - angle_coeff @angle:C2_C2_OS 80.0 109.5 # THF fit - angle_coeff @angle:C2_C2_S~ 50. 114.7 # MET SCHERAGA JPC 79,1428 - angle_coeff @angle:C2_C7_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C2_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C2_C8_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C2_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C2_C8_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C2_CA_CA 70. 120. # PHE(OL) - angle_coeff @angle:C2_CA_CB 70. 128.6 # TRP(OL) - angle_coeff @angle:C2_CA_CD 70. 120. # PHE(OL) - angle_coeff @angle:C2_CC_CF 70. 131.9 # HIS(OL) - angle_coeff @angle:C2_CC_CG 70. 129.05 # HIS(OL) - angle_coeff @angle:C2_CC_CV 70. 131.9 # HIS(OL) - angle_coeff @angle:C2_CC_CW 70. 129.05 # HIS(OL) - angle_coeff @angle:C2_CC_NA 70. 122.2 # HIS(OL) - angle_coeff @angle:C2_CC_NB 70. 121.05 # HIS(OL) - angle_coeff @angle:C2_CD_CD 70. 120. # PHE(OL) - angle_coeff @angle:C2_CH_C2 63.0 112.4 # alkanes - angle_coeff @angle:C2_CH_C3 63.0 112.4 # alkanes - angle_coeff @angle:C2_CH_CA 63.0 112.4 # from C2-CH-C3 alkanes for SKF8 - angle_coeff @angle:C2_CH_CH 63.0 111.5 # SUG,ILE - angle_coeff @angle:C2_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:C2_CH_N~ 80.0 109.7 # ALA JACS 94, 2657 - angle_coeff @angle:C2_CH_N§ 80.0 109.5 # SUG - angle_coeff @angle:C2_CH_OH 80.0 109.5 # alcohols - angle_coeff @angle:C2_CH_OS 80.0 109.5 # SUG - angle_coeff @angle:C2_CO_OS 80.0 109.5 # " - angle_coeff @angle:C2_CS_CC 70. 125. # - angle_coeff @angle:C2_CS_CG 70. 125. # - angle_coeff @angle:C2_CS_CW 70. 125. # - angle_coeff @angle:C2_CT_C2 40. 109.5 # - angle_coeff @angle:C2_CT_C3 40. 109.5 # - angle_coeff @angle:C2_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:C2_C~_N~ 70. 116.6 # GLY GELIN - angle_coeff @angle:C2_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 - angle_coeff @angle:C2_C~_O~ 80. 120.4 # ASN(OL) GELIN - angle_coeff @angle:C2_N2_CA 50. 123.2 # ARG(OL) - angle_coeff @angle:C2_N2_H2 35. 118.4 # ARG(OL) - angle_coeff @angle:C2_N2_H3 35. 118.4 # ARG(OL) - angle_coeff @angle:C2_N3_H3 35. 109.5 # LYS - angle_coeff @angle:C2_NT_C2 51.8 107.2 # " - angle_coeff @angle:C2_NT_C3 51.8 107.2 # " - angle_coeff @angle:C2_NT_H~ 43.2 108.1 # wlj MM3 based - angle_coeff @angle:C2_N~_C3 50. 121.9 # - angle_coeff @angle:C2_N~_CH 50. 118. # PRO(OL) DETAR JACS 99,1232 - angle_coeff @angle:C2_N~_H~ 38. 118.4 # AA(OL) - angle_coeff @angle:C2_OH_HO 55.0 108.5 # SUG,SER(OL,mod) - angle_coeff @angle:C2_OS_C2 100.0 111.8 # DME based - angle_coeff @angle:C2_OS_C3 100.0 111.8 # DME based - angle_coeff @angle:C2_OS_CO 100.0 113.0 # " - angle_coeff @angle:C2_OS_HO 55.0 108.5 # SUG - angle_coeff @angle:C2_OS_P~ 100.0 120.5 # SUG(OL) - angle_coeff @angle:C2_SH_HS 44. 96.0 # CYS(OL) - angle_coeff @angle:C2_SH_LP 150. 96.7 # - angle_coeff @angle:C2_S~_C3 62. 98.9 # MET(OL) - angle_coeff @angle:C2_S~_LP 150. 96.7 # - angle_coeff @angle:C2_S~_S~ 68. 103.7 # CYX(OL) SCHERAGA JPC 79,1428 - angle_coeff @angle:C3_C2_C3 63.0 112.4 # alkanes - angle_coeff @angle:C3_C2_CH 63.0 112.4 # ILE - angle_coeff @angle:C3_C2_CO 63.0 112.4 # " - angle_coeff @angle:C3_C2_CT 63.0 112.4 # from C3-C2-CH ILE, alkanes for SKF8 - angle_coeff @angle:C3_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:C3_C2_OH 80.0 109.5 # alcohols - angle_coeff @angle:C3_C2_OS 80.0 109.5 # MEE - angle_coeff @angle:C3_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C3_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C3_CH_C3 63.0 111.5 # VAL - angle_coeff @angle:C3_CH_CH 63.0 111.5 # ILE - angle_coeff @angle:C3_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:C3_CH_N~ 80. 109.5 # ** - angle_coeff @angle:C3_CH_OH 80.0 109.5 # THR - angle_coeff @angle:C3_CH_OS 80.0 109.5 # wlj - guess - angle_coeff @angle:C3_CM_CJ 85. 119.7 # THY - angle_coeff @angle:C3_CO_C3 40.0 109.5 # " - angle_coeff @angle:C3_CO_OS 80.0 109.5 # " - angle_coeff @angle:C3_CT_C3 40. 109.5 # - angle_coeff @angle:C3_CT_C~ 63. 109.5 # from CA-CT-CT - angle_coeff @angle:C3_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:C3_C~_N~ 70. 116.6 # ACET(OL) BENEDETTI - angle_coeff @angle:C3_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 - angle_coeff @angle:C3_C~_O~ 80. 120.4 # ACET(OL) - angle_coeff @angle:C3_N2_CA 50. 123.2 # ARG(OL) - angle_coeff @angle:C3_N2_H2 35. 118.4 # ARG(OL) - angle_coeff @angle:C3_N3_H3 35. 109.5 # - angle_coeff @angle:C3_NT_C3 51.8 107.2 # " - angle_coeff @angle:C3_NT_H~ 43.2 108.1 # wlj MM3 based - angle_coeff @angle:C3_N~_H~ 38. 118.4 # - angle_coeff @angle:C3_N§_CB 70. 125.8 # 9 methylated guan,aden - angle_coeff @angle:C3_N§_CE 70. 128.8 # Methylated purines - angle_coeff @angle:C3_N§_CK 70. 128.8 # - angle_coeff @angle:C3_OH_HO 55.0 108.5 # SUG,SER(OL,mod) - angle_coeff @angle:C3_OS_CO 100.0 113.0 # " - angle_coeff @angle:C3_OS_P~ 100.0 120.5 # DMPhos based - angle_coeff @angle:C3_SH_HS 44. 96.0 # CYS(OL) - angle_coeff @angle:C3_SH_LP 150. 96.7 # - angle_coeff @angle:C3_S~_LP 150. 96.7 # - angle_coeff @angle:C3_S~_S~ 68. 103.7 # CYX(OL) SCHERAGA JPC 79,1428 - angle_coeff @angle:C7_C7_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C7_C7_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C7_C7_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C7_C7_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C7_C7_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C7_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C7_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C7_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C7_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C7_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C7_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C8_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C8_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C8_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C8_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C8_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C8_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_SY_C3 62. 98.9 # - angle_coeff @angle:C9_C7_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C7_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C7_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C7_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C7_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C7_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C8_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C8_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C8_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C8_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C8_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C8_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C8_SY 70. 118. # - angle_coeff @angle:C=_C!_C! 63. 123.9 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C=_C!_CR 63. 126.0 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C=_C!_CS 63. 124.2 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C=_C!_CW 63. 124.7 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C=_C!_NA 70. 119.6 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C=_C!_NX 63. 123.8 # MKD MP2(full)/6-311G(d,p) - new - external NA connected to pyridone - angle_coeff @angle:C=_C=_CT 70. 124.0 # wlj - angle_coeff @angle:C=_C=_HA 35. 120.0 # wlj - angle_coeff @angle:C=_C=_HC 35. 120.0 # wlj - angle_coeff @angle:C=_CA_NC 70. 121.5 # - angle_coeff @angle:C=_CM_CM 85. 117.0 # - angle_coeff @angle:C=_CM_C~ 85. 121.7 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C=_CM_HA 35. 120.0 # wlj - angle_coeff @angle:C=_CM_HC 35. 120.0 # wlj - angle_coeff @angle:C=_CM_OH 70. 123. # wlj - angle_coeff @angle:C=_CM_OS 70. 123. # wlj - angle_coeff @angle:C=_CT_HC 35. 109.5 # wlj - angle_coeff @angle:C=_CZ_CZ 160. 180. # wlj - angle_coeff @angle:C=_CZ_NZ 150. 180. # wlj - angle_coeff @angle:C=_C|_CT 70. 124.0 # wlj - angle_coeff @angle:C=_C|_HC 35. 120.0 # wlj - angle_coeff @angle:C=_C~_CT 70. 116. # wlj - angle_coeff @angle:C=_C~_HC 80. 116. # wlj - angle_coeff @angle:C=_C~_O~ 80. 124. # wlj - angle_coeff @angle:C=_N~_H~ 35. 119.8 # wlj - angle_coeff @angle:CA_Br_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CA_Br_XB 200. 180.0 # wlj 9/11 halogen bonding - angle_coeff @angle:CA_C!_C! 63. 120. # wlj - angle_coeff @angle:CA_C!_CA 63. 120. # wlj - angle_coeff @angle:CA_C!_CB 63. 120. # wlj - angle_coeff @angle:CA_C!_CR 63. 120. # wlj - angle_coeff @angle:CA_C!_CS 63. 120. # wlj - angle_coeff @angle:CA_C!_CU 63. 120. # wlj - angle_coeff @angle:CA_C!_CV 63. 120. # wlj - angle_coeff @angle:CA_C!_CW 63. 120. # wlj - angle_coeff @angle:CA_C!_NC 70. 124.0 # wlj " " " " - angle_coeff @angle:CA_C!_NE 63. 120.0 # MKD - angle_coeff @angle:CA_C2_CH 63. 114. # PHE(OL) SCH JPC 79,2379 - angle_coeff @angle:CA_C=_CM 85. 117.0 # - angle_coeff @angle:CA_C=_HC 35. 123.3 # - angle_coeff @angle:CA_CA_Br 75. 120.0 # wlj - angle_coeff @angle:CA_CA_C! 63. 120. # wlj - angle_coeff @angle:CA_CA_C= 70. 124. # wlj - angle_coeff @angle:CA_CA_CA 63. 120. # PHE(OL) - angle_coeff @angle:CA_CA_CB 63. 120. # wlj - angle_coeff @angle:CA_CA_CC 85. 120. # Added DSM (from CA-CA-CA) - angle_coeff @angle:CA_CA_CM 70. 124. # wlj/mp - angle_coeff @angle:CA_CA_CN 85. 120. # TRP(OL) - angle_coeff @angle:CA_CA_CT 70. 120. # PHE(OL) - angle_coeff @angle:CA_CA_CW 70. 107.4 # wlj 1/97 based on pyrrole - angle_coeff @angle:CA_CA_CY 70. 120.7 # " - angle_coeff @angle:CA_CA_CZ 70. 120. # wlj - angle_coeff @angle:CA_CA_Cl 75. 120.0 # wlj - angle_coeff @angle:CA_CA_C| 70. 124. # wlj/mp - angle_coeff @angle:CA_CA_DM 10.0 90. # dummy - angle_coeff @angle:CA_CA_F~ 80. 120.0 # wlj - angle_coeff @angle:CA_CA_HA 35. 120. # - angle_coeff @angle:CA_CA_I~ 75. 120.0 # wlj - angle_coeff @angle:CA_CA_N2 70. 120.1 # wlj - angle_coeff @angle:CA_CA_N3 70. 120. # wlj anilinium - angle_coeff @angle:CA_CA_NA 70. 108.7 # TRP(OL) - angle_coeff @angle:CA_CA_NB 70. 108.7 # Added DSM (from CA-CA-NA) - angle_coeff @angle:CA_CA_NC 70. 124.0 # wlj " " " " - angle_coeff @angle:CA_CA_NO 85. 120.0 # wlj nitro - angle_coeff @angle:CA_CA_NT 70. 120. # wlj/rr anilines - angle_coeff @angle:CA_CA_NZ 80. 120. # wlj 10/04 " - angle_coeff @angle:CA_CA_N~ 70. 120.0 # Added DSM (from CA-CA-NA) - angle_coeff @angle:CA_CA_OH 70. 120. # - angle_coeff @angle:CA_CA_OS 70. 120. # wlj - angle_coeff @angle:CA_CA_SH 70. 120. # wlj - angle_coeff @angle:CA_CA_Si 45. 121.0 # wlj - angle_coeff @angle:CA_CB_CA 85. 134.9 # TRP(OL) - angle_coeff @angle:CA_CB_CB 85. 117.3 # ADE - angle_coeff @angle:CA_CB_CC 85. 108.8 # TRP(OL) - angle_coeff @angle:CA_CB_CN 85. 116.2 # TRP - angle_coeff @angle:CA_CB_CT 70. 120. # Added DSM (from CA-CA-CT) - angle_coeff @angle:CA_CB_NB 70. 132.4 # ADE - angle_coeff @angle:CA_CB_NC 70. 118.4 # wlj 7/14 - angle_coeff @angle:CA_CC_NA 70. 132.8 # TRP(OL) - angle_coeff @angle:CA_CD_CD 85. 120. # PHE - angle_coeff @angle:CA_CF_F~ 50. 109.5 # wlj - angle_coeff @angle:CA_CH_OS 80.0 109.5 # SUG from AMBER/BOSS for SKF8 - angle_coeff @angle:CA_CJ_CJ 85. 117.0 # CYT - angle_coeff @angle:CA_CM_CM 85. 117.0 # - angle_coeff @angle:CA_CM_CT 85. 119.7 # wlj/mp - angle_coeff @angle:CA_CM_HC 35. 123.3 # - angle_coeff @angle:CA_CN_CB 85. 122.7 # TRP - angle_coeff @angle:CA_CN_NA 70. 132.8 # TRP(OL) - angle_coeff @angle:CA_CT_Br 69. 110.0 # wlj - angle_coeff @angle:CA_CT_C2 63.0 114.0 # " - angle_coeff @angle:CA_CT_CA 40.0 109.5 # " - angle_coeff @angle:CA_CT_CT 63. 114. # PHE(OL) SCH JPC 79,2379 - angle_coeff @angle:CA_CT_C~ 63.0 112.0 # wlj - angle_coeff @angle:CA_CT_F~ 50. 109.5 # wlj - angle_coeff @angle:CA_CT_HC 35. 109.5 # - angle_coeff @angle:CA_CT_NA 80.0 111.2 # wlj - angle_coeff @angle:CA_CT_NT 80.0 111.2 # wlj - angle_coeff @angle:CA_CT_N~ 80.0 111.2 # MKD parameter taken from CA-CT-NT - angle_coeff @angle:CA_CT_OH 50. 109.5 # wlj - angle_coeff @angle:CA_CT_OS 50. 109.5 # - angle_coeff @angle:CA_CT_P~ 43. 109.5 # " - angle_coeff @angle:CA_CT_S~ 50. 114.7 # wlj - angle_coeff @angle:CA_CU_HA 35. 128.6 # " - angle_coeff @angle:CA_CV_CB 70. 116.0 # wlj 6/14 ai - angle_coeff @angle:CA_CV_NB 70. 111.0 # wlj - angle_coeff @angle:CA_CW_NA 70. 121.6 # wlj - angle_coeff @angle:CA_CY_O^ 37.5 114.0 # " - angle_coeff @angle:CA_CZ_CZ 160. 180. # wlj - angle_coeff @angle:CA_CZ_NZ 150. 180. # wlj - angle_coeff @angle:CA_Cl_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CA_Cl_XC 200. 180.0 # wlj 9/11 - angle_coeff @angle:CA_C|_C| 85. 117.0 # - angle_coeff @angle:CA_C|_HC 35. 123.3 # - angle_coeff @angle:CA_C~_CA 85. 120. # TYR(OL) GELIN - angle_coeff @angle:CA_C~_HC 35. 115.0 # wlj - angle_coeff @angle:CA_C~_N~ 70. 115.5 # wlj 8/97 benzamide - angle_coeff @angle:CA_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 - angle_coeff @angle:CA_C~_OH 70. 120. # TYR(OL) GELIN - angle_coeff @angle:CA_C~_O~ 80. 120.4 # wlj - angle_coeff @angle:CA_F~_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CA_I~_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CA_I~_XI 200. 180.0 # wlj 9/11 - angle_coeff @angle:CA_N2_CA 50. 121.9 # wlj - angle_coeff @angle:CA_N2_CT 50. 123.2 # ARG(OL) - angle_coeff @angle:CA_N2_H2 35. 120. # ADE,CYT,GUA,ARG - angle_coeff @angle:CA_N2_H3 35. 120. # ADE,CYT,GUA,ARG - angle_coeff @angle:CA_N2_H~ 35. 120. # ARG(OL) - angle_coeff @angle:CA_N3_CT 55. 114.0 # wlj - angle_coeff @angle:CA_N3_H3 35. 109.5 # wlj anilinium - angle_coeff @angle:CA_NA_CA 70. 125.2 # Added DSM (from C -NA-CA) - angle_coeff @angle:CA_NA_CC 70. 111.6 # TRP(OL) - angle_coeff @angle:CA_NA_CK 70. 109.8 # wlj - angle_coeff @angle:CA_NA_H~ 35. 118.0 # GUA - angle_coeff @angle:CA_NB_CA 70. 125.2 # Added DSM (from C -NA-CA) - angle_coeff @angle:CA_NC_C! 70. 117.0 # wlj " " " " - angle_coeff @angle:CA_NC_CA 70. 117.0 # wlj " " " " - angle_coeff @angle:CA_NC_CB 70. 112.2 # GUA - angle_coeff @angle:CA_NC_CI 70. 118.6 # ADE - angle_coeff @angle:CA_NC_CQ 70. 118.6 # - angle_coeff @angle:CA_NC_CT 50. 118. # wlj - angle_coeff @angle:CA_NC_DM 5.0 120.0 # wlj 8/07 - angle_coeff @angle:CA_NC_H~ 35. 113.0 # jtr: neutral ARG - angle_coeff @angle:CA_NC_NC 70. 117.0 # wlj pyridazine - angle_coeff @angle:CA_NO_ON 80. 117.5 # wlj nitro - angle_coeff @angle:CA_NT_CA 50.0 116.0 # wlj anilines 9/06 - angle_coeff @angle:CA_NT_CT 50.0 116.0 # wlj anilines 9/06 - angle_coeff @angle:CA_NT_CY 50. 109.5 # nev, copy from CA-NT-CT rcr HIVRT - angle_coeff @angle:CA_NT_C~ 63.0 112.0 # nev, copy from CA-CT-C rcr HIVRT - angle_coeff @angle:CA_NT_DM 10.0 109.5 # wlj - angle_coeff @angle:CA_NT_H~ 35.0 116.0 # wlj anilines 9/06 - angle_coeff @angle:CA_NT_SY 50.0 108.6 # nev, copy from CT-CT-SY rcr HIVRT - angle_coeff @angle:CA_NY_CT 50. 120.5 # jtr: neutral ARG - angle_coeff @angle:CA_NY_H~ 50. 112.5 # jtr: neutral ARG - angle_coeff @angle:CA_NZ_CZ 170. 180. # wlj 10/04 " - angle_coeff @angle:CA_N~_CA 70. 118.0 # wlj pyridine N-oxide - angle_coeff @angle:CA_N~_CS 70. 118.0 # wlj - angle_coeff @angle:CA_N~_CT 50. 118. # wlj - angle_coeff @angle:CA_N~_CU 70. 118.0 # wlj - angle_coeff @angle:CA_N~_CW 70. 118.0 # wlj - angle_coeff @angle:CA_N~_H~ 35. 119.8 # Added DSM (from C -N -H) - angle_coeff @angle:CA_N~_ON 70. 121.0 # wlj " " " " - angle_coeff @angle:CA_OH_DM 10.0 109.47 # wlj - angle_coeff @angle:CA_OH_HO 35. 113.0 # - angle_coeff @angle:CA_OS_C2 100.0 111.8 # AMBER(MMOD) 9/9/91 - angle_coeff @angle:CA_OS_CA 75. 116.3 # MKD MP2(full)/6-311G(d,p) - biaryl ethers, changed from 111.0 - angle_coeff @angle:CA_OS_DM 10.0 109.47 # wlj - angle_coeff @angle:CA_OS_P~ 100.0 120.5 # mll - angle_coeff @angle:CA_OS_SY 62.0 123.0 # - angle_coeff @angle:CA_P~_OH 45.0 109.5 # wlj 11/95 - angle_coeff @angle:CA_P~_OS 45.0 109.5 # wlj 11/95 - angle_coeff @angle:CA_P~_O~ 45.0 109.5 # wlj 11/95 - angle_coeff @angle:CA_SH_HS 50. 96.0 # wlj - angle_coeff @angle:CA_SY_CT 62.0 102.0 # - angle_coeff @angle:CA_SY_F~ 62.0 96.1 # wlj 9/19 - angle_coeff @angle:CA_SY_OY 74. 107.2 # wlj 9/19 - angle_coeff @angle:CA_Si_CT 40. 112.5 # wlj - angle_coeff @angle:CA_S~_CM 62. 104.2 # hept, adjusted from CT-S -CT rcr HIVRT - angle_coeff @angle:CA_S~_CT 65. 97.0 # thioanisole JT-R 2014/04 MP2/cc-pVTZ (was 62,104.2 adj. rcr HIVRT) - angle_coeff @angle:CB_C!_C! 63. 120. # wlj - angle_coeff @angle:CB_CA_CB 63. 120. # wlj - angle_coeff @angle:CB_CA_CT 70. 128.6 # - angle_coeff @angle:CB_CA_CW 63.0 106.4 # - angle_coeff @angle:CB_CA_HA 35. 120.0 # - angle_coeff @angle:CB_CA_N2 70. 123.5 # ADE - angle_coeff @angle:CB_CA_NA 70. 108.7 # Added DSM (from CA-CA-NA) - angle_coeff @angle:CB_CA_NC 70. 117.3 # ADE - angle_coeff @angle:CB_CB_CB 63. 120. # wlj - angle_coeff @angle:CB_CB_CC 85. 120. # Added DSM (from CA-CA-CA) - angle_coeff @angle:CB_CB_CS 70. 107.3 # " - angle_coeff @angle:CB_CB_CT 70. 120. # Added DSM (from CA-CA-CT) - angle_coeff @angle:CB_CB_NA 70. 106.2 # wlj - angle_coeff @angle:CB_CB_NB 70. 111.0 # GUA,ADE - angle_coeff @angle:CB_CB_NC 70. 127.7 # GUA,ADE - angle_coeff @angle:CB_CB_N~ 70. 127.7 # wlj - angle_coeff @angle:CB_CB_N§ 70. 106.2 # GUA,ADE - angle_coeff @angle:CB_CC_CA 85. 122.7 # TRP - angle_coeff @angle:CB_CC_CD 85. 122.7 # TRP - angle_coeff @angle:CB_CC_NA 70. 104.4 # - angle_coeff @angle:CB_CD_CD 85. 120. # TRP(OL) - angle_coeff @angle:CB_CN_CD 85. 122.7 # TRP - angle_coeff @angle:CB_CN_NA 70. 104.4 # - angle_coeff @angle:CB_CS_CG 85. 106.4 # - angle_coeff @angle:CB_CS_CS 70. 107.3 # " - angle_coeff @angle:CB_CS_CT 70. 128.6 # - angle_coeff @angle:CB_CS_CW 85. 106.4 # - angle_coeff @angle:CB_CS_HA 35. 120.0 # bhap, copy from CB-CA-HA rcr HIVRT - angle_coeff @angle:CB_CT_CT 63. 114. # Added DSM (from CA-CT-CT) - angle_coeff @angle:CB_CT_HC 35. 109.5 # Added DSM (from CA-CT-HC) - angle_coeff @angle:CB_CV_NA 70. 111.3 # GUA - angle_coeff @angle:CB_CV_NB 70. 111.0 # wlj 6/14 ai - angle_coeff @angle:CB_C~_NA 70. 111.3 # GUA - angle_coeff @angle:CB_C~_N~ 70. 111.3 # wlj - angle_coeff @angle:CB_C~_O~ 80. 125.0 # GUA wlj changed from 128.8 5/17 - angle_coeff @angle:CB_NA_CK 70. 105.4 # wlj - angle_coeff @angle:CB_NA_CR 70. 109.8 # wlj - angle_coeff @angle:CB_NA_CT 70. 125.8 # wlj - angle_coeff @angle:CB_NA_CW 70. 109.8 # wlj " " " " - angle_coeff @angle:CB_NA_H~ 30. 125.8 # wlj - angle_coeff @angle:CB_NA_NB 56. 113.1 # " - angle_coeff @angle:CB_NB_CE 70. 103.8 # GUA,ADE - angle_coeff @angle:CB_NB_CK 70. 103.8 # - angle_coeff @angle:CB_NC_C! 70. 117.0 # wlj " " " " - angle_coeff @angle:CB_NC_CI 70. 111.0 # ADE - angle_coeff @angle:CB_NC_CQ 70. 111.0 # - angle_coeff @angle:CB_N§_CE 70. 105.4 # GUA,ADE - angle_coeff @angle:CB_N§_CH 70. 125.8 # GUA,ADE - angle_coeff @angle:CB_N§_CK 70. 105.4 # - angle_coeff @angle:CB_N§_CO 70. 125.8 # jtr (12/7/01) - angle_coeff @angle:CB_N§_CT 70. 125.8 # - angle_coeff @angle:CB_N§_H~ 30. 125.8 # - angle_coeff @angle:CB_OS_DM 10.0 125. # wlj - angle_coeff @angle:CB_S~_CB 74. 97.0 # wlj - angle_coeff @angle:CB_S~_N~ 74. 92.4 # wlj - angle_coeff @angle:CC_C2_CH 63.0 113.1 # HIS(OL) - angle_coeff @angle:CC_CA_HA 35. 120.0 # - angle_coeff @angle:CC_CF_NB 70. 109.9 # HIS(OL) - angle_coeff @angle:CC_CG_NA 70. 105.9 # HIS(OL) - angle_coeff @angle:CC_CT_CT 63.0 113.1 # HIS(OL) - angle_coeff @angle:CC_CT_HC 35. 109.5 # - angle_coeff @angle:CC_NA_CC 70. 111.6 # TRP(OL) - angle_coeff @angle:CC_NA_CP 70. 107.30 # HIS(OL) - angle_coeff @angle:CC_NA_CR 70. 120.00 # HIS(OL) - angle_coeff @angle:CC_NA_H~ 35. 120.00 # HIS(OL) - angle_coeff @angle:CC_NB_CP 70. 105.3 # HIS(OL) - angle_coeff @angle:CC_NB_CR 70. 117.0 # HIS(OL) - angle_coeff @angle:CD_C2_CH 63. 114. # PHE(OL) SCH JPC 79,2379 - angle_coeff @angle:CD_CA_CD 85. 120. # PHE(OL) - angle_coeff @angle:CD_CB_CN 85. 116.2 # TRP - angle_coeff @angle:CD_CC_NA 70. 132.8 # TRP(OL) - angle_coeff @angle:CD_CD_CC 85. 120. # TRP(OL) - angle_coeff @angle:CD_CD_CD 85. 120. # PHE(OL) - angle_coeff @angle:CD_CD_CN 85. 120. # TRP(OL) - angle_coeff @angle:CD_CN_NA 70. 132.8 # TRP(OL) - angle_coeff @angle:CD_C~_CD 85. 120. # TYR(OL) GELIN - angle_coeff @angle:CD_C~_OH 70. 120. # TYR(OL) GELIN - angle_coeff @angle:CE_N§_CH 70. 128.8 # GUA,ADE - angle_coeff @angle:CE_N§_CT 70. 128.8 # - angle_coeff @angle:CE_N§_H~ 35. 127.3 # - angle_coeff @angle:CF_CC_NA 70. 105.9 # HIS(OL) - angle_coeff @angle:CF_CF_CF 58.35 112.7 # wlj - angle_coeff @angle:CF_CF_F~ 50. 109.5 # wlj - angle_coeff @angle:CF_NB_CP 70. 105.3 # HIS(OL) - angle_coeff @angle:CF_NB_CR 70. 105.3 # HIS(OL) - angle_coeff @angle:CG_CC_NA 70. 108.75 # HIS(OL) - angle_coeff @angle:CG_CC_NB 70. 109.9 # HIS(OL) - angle_coeff @angle:CG_NA_CN 70. 111.6 # TRP(OL) - angle_coeff @angle:CG_NA_CP 70. 107.3 # HIS(OL) - angle_coeff @angle:CG_NA_CR 70. 107.3 # HIS(OL) - angle_coeff @angle:CG_NA_H~ 35. 126.35 # HIS(OL) - angle_coeff @angle:CH_C2_CH 63.0 112.4 # SUG,LEU - angle_coeff @angle:CH_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:CH_C2_OH 80.0 109.5 # SER,end sugar - angle_coeff @angle:CH_C2_OS 80.0 109.5 # SUG - angle_coeff @angle:CH_C2_SH 50.0 108.6 # CYS - angle_coeff @angle:CH_C2_S~ 50. 114.7 # CYX SCHERAGA JPC 79,1428 - angle_coeff @angle:CH_C7_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CH_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CH_C7_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CH_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CH_C8_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CH_CA_CA 70. 120. # from C2-CA-CA PHE(OL) for SKF8 - angle_coeff @angle:CH_CH_CH 63.0 111.5 # SUG - angle_coeff @angle:CH_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:CH_CH_N~ 80.0 109.7 # ILE JACS 94, 2657 - angle_coeff @angle:CH_CH_N§ 80.0 109.5 # SUG - angle_coeff @angle:CH_CH_OH 80.0 109.5 # THR,end sugar - angle_coeff @angle:CH_CH_OS 80.0 109.5 # SUG - angle_coeff @angle:CH_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:CH_C~_N~ 70. 116.6 # AA(OL) - angle_coeff @angle:CH_C~_O2 65. 117. # AA(OL) SCH JPC 79,2379 - angle_coeff @angle:CH_C~_OH 70. 115. # ACID(OL) SCH JPC 79,2379 - angle_coeff @angle:CH_C~_OS 81. 111.4 # from FK506, SKF8 - angle_coeff @angle:CH_C~_O~ 80. 120.4 # AA(OL) - angle_coeff @angle:CH_NT_C2 51.8 107.2 # " - angle_coeff @angle:CH_NT_C3 51.8 107.2 # " - angle_coeff @angle:CH_NT_CH 51.8 107.2 # " - angle_coeff @angle:CH_NT_H~ 43.2 108.1 # wlj MM3 based - angle_coeff @angle:CH_N~_H~ 38. 118.4 # AA(OL) - angle_coeff @angle:CH_N§_CJ 70. 121.2 # URA,CYT - angle_coeff @angle:CH_N§_CK 70. 128.8 # - angle_coeff @angle:CH_OH_HO 55.0 108.5 # THR(OL),SUG - angle_coeff @angle:CH_OS_CH 100.0 111.8 # SUG(dme based) - angle_coeff @angle:CH_OS_CO 100.0 113.0 # " - angle_coeff @angle:CH_OS_HO 55.0 108.5 # SUG - angle_coeff @angle:CH_OS_P~ 100.0 120.5 # SUG - angle_coeff @angle:CJ_CA_N2 70. 120.1 # CYT - angle_coeff @angle:CJ_CA_NC 70. 121.5 # CYT - angle_coeff @angle:CJ_CJ_N§ 70. 121.2 # CYT - angle_coeff @angle:CJ_CM_CT 85. 119.7 # - angle_coeff @angle:CJ_C~_NA 70. 114.1 # URA - angle_coeff @angle:CJ_C~_O~ 80. 125.3 # URA - angle_coeff @angle:CJ_N§_CT 70. 121.2 # - angle_coeff @angle:CJ_N§_H~ 35. 119.2 # - angle_coeff @angle:CK_NA_CT 70. 128.8 # wlj - angle_coeff @angle:CK_NA_H~ 30. 128.8 # wlj - angle_coeff @angle:CK_N§_CO 70. 128.8 # jtr (12/7/01) - angle_coeff @angle:CK_N§_CT 70. 128.8 # - angle_coeff @angle:CK_N§_H~ 30. 128.8 # - angle_coeff @angle:CM_Br_XB 200. 180.0 # wlj 9/11 halogen bonding - angle_coeff @angle:CM_C=_C= 70. 124.0 # wlj - angle_coeff @angle:CM_C=_CT 70. 124.0 # wlj - angle_coeff @angle:CM_C=_C~ 70. 118.7 # wlj - angle_coeff @angle:CM_C=_HA 35. 120.0 # wlj - angle_coeff @angle:CM_C=_HC 35. 120.0 # wlj - angle_coeff @angle:CM_C=_N= 70. 121.2 # - angle_coeff @angle:CM_C=_NC 70. 121.5 # - angle_coeff @angle:CM_C=_N~ 70. 120.1 # - angle_coeff @angle:CM_CA_N2 70. 120.1 # - angle_coeff @angle:CM_CA_NA 70. 121.5 # copy from above for CytH+ (jtr 5-14-91) - angle_coeff @angle:CM_CA_NC 70. 121.5 # - angle_coeff @angle:CM_CJ_N§ 70. 121.2 # THY - angle_coeff @angle:CM_CM_Br 75. 120.0 # wlj - angle_coeff @angle:CM_CM_CT 70. 124.0 # wlj - angle_coeff @angle:CM_CM_CY 70. 124.0 # hept, copy from CM-CM-CT rcr HIVRT - angle_coeff @angle:CM_CM_CZ 70. 124.0 # wlj - angle_coeff @angle:CM_CM_Cl 75. 121.5 # wlj - angle_coeff @angle:CM_CM_F~ 80. 121.5 # wlj - angle_coeff @angle:CM_CM_H4 35. 119.7 # - angle_coeff @angle:CM_CM_HA 35. 120.0 # wlj - angle_coeff @angle:CM_CM_HC 35. 120.0 # wlj - angle_coeff @angle:CM_CM_NA 70. 121.2 # copy from above for CytH+ (jtr 5-14-91) - angle_coeff @angle:CM_CM_N§ 70. 121.2 # - angle_coeff @angle:CM_CM_OH 70. 123. # wlj - angle_coeff @angle:CM_CM_OS 70. 123. # wlj - angle_coeff @angle:CM_CT_CA 40.0 109.5 # hept, copy from CA-CT-CA rcr HIVRT - angle_coeff @angle:CM_CT_CM 63. 112.4 # mwm - angle_coeff @angle:CM_CT_CT 63.0 111.1 # " wlj - angle_coeff @angle:CM_CT_F~ 50. 109.5 # wlj - angle_coeff @angle:CM_CT_HC 35. 109.5 # - angle_coeff @angle:CM_CY_CY 63. 114. # hept, copy from CA-CT-CT rcr HIVRT - angle_coeff @angle:CM_CY_HC 35. 109.5 # hept, copy from CM-CT-HC rcr HIVRT - angle_coeff @angle:CM_CZ_CZ 160. 180. # wlj - angle_coeff @angle:CM_CZ_NZ 150. 180. # wlj - angle_coeff @angle:CM_Cl_XC 200. 180.0 # wlj 9/11 - angle_coeff @angle:CM_C~_NA 70. 114.1 # THY - angle_coeff @angle:CM_C~_N~ 70. 115.5 # wlj - angle_coeff @angle:CM_C~_O~ 80. 125.3 # THY - angle_coeff @angle:CM_C°_CM 160. 180. # wlj 9/06 - angle_coeff @angle:CM_C°_O~ 160. 180. # wlj 9/06 - angle_coeff @angle:CM_I~_XI 200. 180.0 # wlj 9/11 - angle_coeff @angle:CM_NA_H~ 35. 119.2 # copy from above for CytH+ (jtr 5-14-91) - angle_coeff @angle:CM_NC_CB 70. 112.2 # GUA - angle_coeff @angle:CM_NZ_NZ 100. 180.0 # wlj diazo - angle_coeff @angle:CM_N~_H~ 35. 119.8 # wlj - angle_coeff @angle:CM_N§_CO 70. 121.2 # jtr 12/11/01 - angle_coeff @angle:CM_N§_CT 70. 121.2 # - angle_coeff @angle:CM_N§_H~ 35. 119.2 # - angle_coeff @angle:CM_OH_HO 35. 109.0 # wlj - angle_coeff @angle:CM_OS_CA 75. 111.0 # hept, copy from CT-S -CT rcr HIVRT - angle_coeff @angle:CN_CA_HA 35. 120.0 # - angle_coeff @angle:CN_NA_CW 70. 111.6 # TRP(OL) - angle_coeff @angle:CN_NA_H~ 35. 123.1 # TRP - angle_coeff @angle:CO_CT_CT 58.35 112.7 # " : CT-CT-CT - wd 6/95 Glucose - angle_coeff @angle:CO_CT_HC 37.5 110.7 # " : CT-CT-HC - wd 6/95 Glucose - angle_coeff @angle:CO_CT_OH 50. 109.5 # " : CT-CT-OH - wd 6/95 Glucose - angle_coeff @angle:CO_OH_HO 55. 108.5 # " : CT-OH-HO - wd 6/95 Glucose - angle_coeff @angle:CO_OS_CT 60. 109.5 # " : CT-OS-CT - wd 6/95 Glucose - angle_coeff @angle:CP_C!_C= 63. 123.8 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_C!_CA 63. 120.5 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_C!_NA 63. 117.2 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_C!_NC 63. 116.8 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_CM_HC 35. 123.3 # - angle_coeff @angle:CP_CS_C! 63. 123.6 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_CS_HA 35. 123.1 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_CT_HC 35.0 109.5 # JT-R 2014/04: thiophenes - angle_coeff @angle:CP_NA_H~ 35. 126.35 # HIS(OL) - angle_coeff @angle:CP_NT_CT 50.0 116.0 # JT-R 2014/04 aminothiophenes, from wlj anilines 9/06 - angle_coeff @angle:CP_NT_H~ 35.0 116.0 # JT-R 2014/04 aminothiophenes, from wlj anilines 9/06 - angle_coeff @angle:CP_OH_HO 35. 109.0 # JT-R 2014/04 hydroxy thiophene - angle_coeff @angle:CP_OS_CT 60. 114.0 # JT-R 2014/04 methoxy thiophene MP2/aug-cc-pVTZ - angle_coeff @angle:CP_SA_CP 70. 92.2 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_SA_NB 70. 92.2 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_SH_HS 60. 96.0 # JT-R 2014/04 thiophene thiol MP2/aug-cc-pVTZ - angle_coeff @angle:CP_S~_CT 60. 99.9 # JT-R 2014/04 thiophene thioethers MP2/aug-cc-pVTZ - angle_coeff @angle:CQ_N2_H~ 35. 120. # wlj - angle_coeff @angle:CQ_NC_C! 70. 118.6 # MKD synonym for CA-NC-CQ - angle_coeff @angle:CQ_NC_CQ 70. 118.6 # wlj 1,3,5-triazine - angle_coeff @angle:CQ_NC_DM 5. 119.8 # wlj - angle_coeff @angle:CQ_NC_NC 70. 118.2 # MKD MP2(full)/6-311G(d,p) - angle_coeff @angle:CQ_N~_H~ 35. 118.0 # wlj - angle_coeff @angle:CR_C!_NA 63. 114.3 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:CR_C!_NC 70. 116.6 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:CR_CS_CW 70. 110.4 # wlj - angle_coeff @angle:CR_NA_CT 70. 126.2 # MKD MP2/6-311G(d,p) - angle_coeff @angle:CR_NA_H~ 35. 124.00 # HIS(OL) - angle_coeff @angle:CR_NA_NB 56. 113.1 # " - angle_coeff @angle:CR_NB_CB 70. 110.0 # wlj - angle_coeff @angle:CR_NB_CR 70. 110.0 # JT-R thiadiazoles - angle_coeff @angle:CR_NB_CV__1 70. 104.0 # wlj ai purine 6/14 - angle_coeff @angle:CR_NB_CV__2 70. 110.0 # HIS(OL) wlj 1/97 - angle_coeff @angle:CR_NB_CW 70. 110.0 # - angle_coeff @angle:CR_NB_DM 10.0 125. # wlj - angle_coeff @angle:CR_NB_NB 70. 109.0 # wlj 12/06 - angle_coeff @angle:CR_NB_OA 70. 107.3 # JT-R oxatriazoles - angle_coeff @angle:CR_NB_SA 70. 110.8 # JT-R thiatriazole - angle_coeff @angle:CR_NC_CQ 70. 111.0 # wlj - angle_coeff @angle:CR_OA_CR 70. 107.0 # wlj 12/06 - angle_coeff @angle:CR_OS_CB 70. 106.5 # wlj furan - angle_coeff @angle:CR_OS_CR 70. 107.0 # wlj 12/06 - angle_coeff @angle:CR_OS_CW 70. 104.0 # " - angle_coeff @angle:CR_OS_DM 10.0 125. # wlj - angle_coeff @angle:CR_SA_CR 70. 92.2 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CR_SA_NB 70. 85.7 # JT-R thiatriazoles - angle_coeff @angle:CR_SY_CT 62.0 102.0 # - angle_coeff @angle:CR_S~_CB 74. 97.0 # wlj - angle_coeff @angle:CR_S~_CW 74. 90.0 # wlj - angle_coeff @angle:CR_S~_DM 10.0 130. # wlj - angle_coeff @angle:CS_C!_NA 63. 116.8 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:CS_C!_NC 63. 117.0 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:CS_CB_CA 85. 134.9 # - angle_coeff @angle:CS_CB_CC 85. 108.8 # - angle_coeff @angle:CS_CB_CD 85. 134.9 # - angle_coeff @angle:CS_CB_CN 85. 108.8 # - angle_coeff @angle:CS_CP_C! 63. 127.7 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CS_CP_C= 70. 128.5 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ - angle_coeff @angle:CS_CP_CM 70. 128.5 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ - angle_coeff @angle:CS_CP_CT 70. 128.5 # JT-R 2014/04 - angle_coeff @angle:CS_CP_CY 70. 128.4 # JT-R 2014/04 cyclopropyl thiophene MP2/aug-cc-pVTZ - angle_coeff @angle:CS_CP_HA 35. 128.2 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CS_CP_NT 70. 128.6 # JT-R 2014/04 amino thiophene MP2/aug-cc-pVTZ - angle_coeff @angle:CS_CP_OS 60. 128.0 # JT-R 2014/04 methoxy thiophene MP2/aug-cc-pVTZ - angle_coeff @angle:CS_CP_SH 65. 127.1 # JT-R 2014/04 thiophene thiol MP2/aug-cc-pVTZ - angle_coeff @angle:CS_CP_S~ 65. 127.1 # JT-R 2014/04 thiophene thioethers MP2/aug-cc-pVTZ - angle_coeff @angle:CS_CR_NA 70. 106.2 # wlj - angle_coeff @angle:CS_CR_NC 70. 127.7 # wlj - angle_coeff @angle:CS_CS_C! 70. 127.5 # " - angle_coeff @angle:CS_CS_CP 70. 112.3 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CS_CS_HA 35. 127.5 # " - angle_coeff @angle:CS_CT_CT 63.0 115.6 # wlj - angle_coeff @angle:CS_CT_HC 35. 109.5 # wlj - angle_coeff @angle:CS_CU_CT 70. 129.4 # MKD MP2(full)/6-311G(d,p) - 3-methylisoxazole - angle_coeff @angle:CS_CW_C! 70. 132.1 # " - angle_coeff @angle:CS_CW_CA 70. 132.1 # wlj/nm - angle_coeff @angle:CS_CW_CT 70. 134.0 # JT-R 2014/04 - angle_coeff @angle:CS_CW_HA 35. 132.1 # " - angle_coeff @angle:CS_CW_NS 70. 107.7 # MKD synonym for CS-CW-NA - angle_coeff @angle:CS_CW_NT 60. 130.5 # JT-R 2014/04 amino pyrrole MP2/aug-cc-pVTZ - angle_coeff @angle:CS_C~_O~ 80. 128.2 # wlj - angle_coeff @angle:CS_NZ_NZ 100. 180.0 # wlj diazo - angle_coeff @angle:CS_N~_H~ 35. 119.8 # wlj - angle_coeff @angle:CT_Br_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CT_Br_XB 200. 180.0 # wlj 9/11 halogen bonding - angle_coeff @angle:CT_C+_CT 172.8 120.0 # wlj JACS 94, 4632 (1972) - angle_coeff @angle:CT_C+_HC 144.0 120.0 # wlj " - angle_coeff @angle:CT_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:CT_C7_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_C7_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_C7_CT 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_C8_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_C8_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_C8_CT 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_CA_NA 70. 120.00 # Added DSM (from CT-CC-NA) - angle_coeff @angle:CT_CC_CV 70. 120.00 # HIS(OL) - angle_coeff @angle:CT_CC_CW 70. 120.00 # HIS(OL) - angle_coeff @angle:CT_CC_NA 70. 120.00 # HIS(OL) - angle_coeff @angle:CT_CC_NB 70. 120.00 # HIS(OL) - angle_coeff @angle:CT_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:CT_CM_C= 70. 124.0 # mwm - angle_coeff @angle:CT_CM_CT 70. 130.0 # wlj - angle_coeff @angle:CT_CM_HC 35. 117.0 # wlj - angle_coeff @angle:CT_CO_HC 37.5 110.7 # " : CT-CT-HC - wd 6/95 Glucose - angle_coeff @angle:CT_CO_N§ 50. 109.5 # jtr (12/7/01) - angle_coeff @angle:CT_CO_OH 50. 109.5 # " : CT-CT-OH - wd 6/95 Glucose - angle_coeff @angle:CT_CS_CW 70. 125. # - angle_coeff @angle:CT_CT_Br 69. 110.0 # wlj - angle_coeff @angle:CT_CT_C+ 63.0 105.0 # wlj - angle_coeff @angle:CT_CT_CT 58.35 112.7 # CHARMM 22 parameter file - angle_coeff @angle:CT_CT_CZ 58.35 112.7 # wlj - angle_coeff @angle:CT_CT_Cl 69. 109.8 # wlj - from MM2 - angle_coeff @angle:CT_CT_F~ 50. 109.5 # PAK F-CT-HC (emd 5-09-94) - angle_coeff @angle:CT_CT_HC 37.5 110.7 # CHARMM 22 - angle_coeff @angle:CT_CT_I~ 75. 112.0 # wlj - angle_coeff @angle:CT_CT_N2 80.0 111.2 # ARG JCP 76, 1439 - angle_coeff @angle:CT_CT_N3 80.0 111.2 # LYS(OL) JCP 76, 1439 - angle_coeff @angle:CT_CT_NC 65. 109.0 # wlj azide - angle_coeff @angle:CT_CT_NE 70. 109.5 # MKD - angle_coeff @angle:CT_CT_NM 80.0 109.7 # ALA JACS 94, 2657 - angle_coeff @angle:CT_CT_NO 63. 111.1 # wlj nitro - angle_coeff @angle:CT_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:CT_CT_NY 80.0 111.2 # jtr: neutral ARG - angle_coeff @angle:CT_CT_N~ 80.0 109.7 # ALA JACS 94, 2657 - angle_coeff @angle:CT_CT_N§ 50. 109.5 # - angle_coeff @angle:CT_CT_OH 50. 109.5 # - angle_coeff @angle:CT_CT_OS 50. 109.5 # - angle_coeff @angle:CT_CT_P+ 43. 109.5 # wlj 9/97 - angle_coeff @angle:CT_CT_P~ 43. 109.5 # " - angle_coeff @angle:CT_CT_SH 50.0 108.6 # CYS - angle_coeff @angle:CT_CT_SY 50.0 108.6 # - angle_coeff @angle:CT_CT_SZ 50.0 108.6 # - angle_coeff @angle:CT_CT_Si 40. 114.0 # wlj fit to expt - angle_coeff @angle:CT_CT_S~ 50. 114.7 # CYX SCHERAGA JPC 79,1428 - angle_coeff @angle:CT_CV_CW 70. 130.7 # jtr: HIE CB-CG-CD2 - angle_coeff @angle:CT_CW_CV 70. 130.7 # jtr: HID CB-CG-CD2 - angle_coeff @angle:CT_CW_CW 70. 120.00 # - angle_coeff @angle:CT_CW_NA 70. 121.6 # wlj - angle_coeff @angle:CT_CW_OA 70. 116.6 # JT-R 2014/04 MP2/aug-cc-pVTZ - changed from 12.16 wlj - angle_coeff @angle:CT_CX_CX 70. 130.7 # jtr: HIP CB-CG-CD2 - angle_coeff @angle:CT_CX_NA 70. 121.6 # jtr - copy from CT-CW-NA for HIP - angle_coeff @angle:CT_CY_CT 35. 114.3 # " - angle_coeff @angle:CT_CY_O^__1 37.5 114.0 # " - angle_coeff @angle:CT_CY_O^__2 37.5 117.2 # " - angle_coeff @angle:CT_CZ_CZ 150. 180. # do 11/98 - JPOC, 9, 191(1996) - angle_coeff @angle:CT_CZ_NZ 150. 180. # wlj - angle_coeff @angle:CT_Cl_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CT_Cl_XC 200. 180.0 # wlj 9/11 - angle_coeff @angle:CT_C~_Br 75. 109.0 # wlj - angle_coeff @angle:CT_C~_CA 70. 116. # wlj - angle_coeff @angle:CT_C~_CT 70. 116. # wlj 7/96 - angle_coeff @angle:CT_C~_Cl 75. 109.0 # wlj - angle_coeff @angle:CT_C~_C~ 80. 117.2 # (JP 1-6-91) SKF8 - angle_coeff @angle:CT_C~_HC 35. 115.0 # wlj - angle_coeff @angle:CT_C~_NE 70. 105.8 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:CT_C~_NM 70. 116.6 # - angle_coeff @angle:CT_C~_N~ 70. 116.6 # - angle_coeff @angle:CT_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 - angle_coeff @angle:CT_C~_OH 70. 108. # RCOOH wlj 2/15/95 - angle_coeff @angle:CT_C~_O~ 80. 120.4 # - angle_coeff @angle:CT_C~_S= 70. 123.0 # wlj mod 9/08 - angle_coeff @angle:CT_F~_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CT_HC_DM 37.5 109.47 # wlj - angle_coeff @angle:CT_HC_HC 0. 37.0 # wlj - angle_coeff @angle:CT_I~_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CT_I~_XI 200. 180.0 # wlj 9/11 - angle_coeff @angle:CT_N2_CT 50. 118. # - angle_coeff @angle:CT_N2_H3 35. 118.4 # ARG(OL) - angle_coeff @angle:CT_N2_H~ 35. 118.4 # - angle_coeff @angle:CT_N3_CT 50. 113.0 # proline j.phys chem 1979 p 2361 - angle_coeff @angle:CT_N3_H3 35. 109.5 # LYS - angle_coeff @angle:CT_NC_NC 70. 117.0 # wlj azo - angle_coeff @angle:CT_NC_NZ 70. 120.0 # wlj azide - angle_coeff @angle:CT_NC_ON 70. 114.0 # wlj nitroso - angle_coeff @angle:CT_NE_CT 70. 123.2 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:CT_NE_C~ 70. 112.5 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:CT_NM_CT 50. 118. # PRO(OL) - angle_coeff @angle:CT_NO_ON 80. 117.5 # wlj nitro - angle_coeff @angle:CT_NT_C2 51.8 107.2 # " - angle_coeff @angle:CT_NT_C3 51.8 107.2 # " - angle_coeff @angle:CT_NT_CH 51.8 107.2 # " - angle_coeff @angle:CT_NT_CT 51.8 107.2 # wlj - MM3 based JACS 112, 8314 (90) - angle_coeff @angle:CT_NT_H~ 35.0 109.5 # - angle_coeff @angle:CT_NT_SY 50.0 108.6 # bhap, copy from CT-CT-SY rcr HIVRT - angle_coeff @angle:CT_NY_H~ 35. 109.5 # jtr: neutral ARG - angle_coeff @angle:CT_NZ_CZ 150. 180. # wlj 10/04 " - angle_coeff @angle:CT_N~_CT 50. 118. # PRO(OL) DETAR JACS 99,1232 - angle_coeff @angle:CT_N~_H~ 38. 118.4 # - angle_coeff @angle:CT_OH_DM 10.0 109.47 # wlj - angle_coeff @angle:CT_OH_HO 55. 108.5 # - angle_coeff @angle:CT_OH_P~ 100. 120.5 # jtr 12/10/01 - angle_coeff @angle:CT_OS_CA 75. 111.0 # wlj 9/97 - angle_coeff @angle:CT_OS_CM 75. 111.0 # wlj - angle_coeff @angle:CT_OS_CT 60. 109.5 # - angle_coeff @angle:CT_OS_DM 10.0 109.47 # wlj - angle_coeff @angle:CT_OS_P~ 100. 120.5 # - angle_coeff @angle:CT_OS_Si 40. 121.0 # wlj - angle_coeff @angle:CT_P+_CT 45. 109.5 # " AMBER OS-P-OS - angle_coeff @angle:CT_P~_O2 45.0 109.5 # wlj 11/95 - angle_coeff @angle:CT_P~_OS 45.0 109.5 # wlj 11/95 - angle_coeff @angle:CT_P~_O~ 45.0 109.5 # wlj 11/95 - angle_coeff @angle:CT_SH_DM 10.0 109.47 # wlj - angle_coeff @angle:CT_SH_HS 44. 96.0 # CYS(OL) - angle_coeff @angle:CT_SH_LP 150. 96.7 # - angle_coeff @angle:CT_SY_CT 62.0 102.0 # - angle_coeff @angle:CT_SY_F~ 62.0 96.1 # wlj 9/19 MP2/6-311+Gdp - angle_coeff @angle:CT_SY_OY 74.0 110.5 # wlj 9/19 - angle_coeff @angle:CT_SZ_CT 62.0 96.0 # - angle_coeff @angle:CT_Si_CT 37. 112.5 # wlj fit to expt - angle_coeff @angle:CT_Si_OH 60. 107.0 # wlj - angle_coeff @angle:CT_Si_OS 60. 105.0 # wlj - angle_coeff @angle:CT_Si_Si 40. 112.0 # wlj - angle_coeff @angle:CT_S~_CT 62. 98.9 # MET(OL) - angle_coeff @angle:CT_S~_DM 10.0 109.47 # wlj - angle_coeff @angle:CT_S~_LP 150. 96.7 # - angle_coeff @angle:CT_S~_S~ 68. 103.7 # CYX(OL) SCHERAGA JPC 79,1428 - angle_coeff @angle:CU_CA_HA 35. 128.2 # " - angle_coeff @angle:CU_CS_CW 70. 103.8 # " - angle_coeff @angle:CU_CZ_NZ 150. 180. # wlj - angle_coeff @angle:CU_NB_NA 70. 104.1 # " - angle_coeff @angle:CU_NB_NX 70. 104.1 # MKD synonym for CU-NB-NA - angle_coeff @angle:CU_NB_OS 70. 105.3 # " - angle_coeff @angle:CU_N~_H~ 35. 119.8 # wlj - angle_coeff @angle:CV_C!_NC 70. 116.6 # wlj 6/13 - angle_coeff @angle:CV_CA_NC 70. 120.0 # wlj 6/14 ai - angle_coeff @angle:CV_CA_N~ 70. 122.0 # wlj 6/14 ai - angle_coeff @angle:CV_CB_NA 70. 106.2 # wlj - angle_coeff @angle:CV_CB_NC 70. 126.0 # wlj 6/14 ai purine - angle_coeff @angle:CV_CC_NA 70. 120.00 # HIS(OL) - angle_coeff @angle:CV_CT_CT 63.0 114.0 # jtr: HIE CA-CB-CG - angle_coeff @angle:CV_CT_HC 35.0 109.5 # jtr: HIE HB-CB-CG - angle_coeff @angle:CV_CW_NA__1 70. 106.3 # wlj " " imidazole - angle_coeff @angle:CV_CW_NA__2 70. 103.6 # wlj 6/13 - angle_coeff @angle:CV_CW_OA 70. 108.0 # " - angle_coeff @angle:CV_CW_OS 70. 108.0 # " - angle_coeff @angle:CV_C~_NA 70. 111.3 # GUA - angle_coeff @angle:CV_C~_O~ 80. 125.0 # GUA - angle_coeff @angle:CV_NB_NB 70. 109.3 # wlj 6/13 - angle_coeff @angle:CV_NB_OA 70. 110.3 # wlj 6/13 - angle_coeff @angle:CV_NB_SA 70. 113.3 # JT-R thiadiazoles - angle_coeff @angle:CW_C!_NA 70. 116.4 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:CW_C!_NC 70. 117.1 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:CW_C=_C= 35. 106.0 # wlj - angle_coeff @angle:CW_CC_NA 70. 120.00 # HIS(OL) - angle_coeff @angle:CW_CC_NB 70. 120.00 # HIS(OL) - angle_coeff @angle:CW_CS_C! 70. 125.7 # " - angle_coeff @angle:CW_CS_CS 70. 107.3 # " - angle_coeff @angle:CW_CS_CW 70. 103.8 # " - angle_coeff @angle:CW_CS_HA 35. 125.7 # " - angle_coeff @angle:CW_CT_CT 63.0 114.0 # jtr: HID CA-CB-CG - angle_coeff @angle:CW_CT_C~ 63.0 111.0 # MKD MP2/6-311G(d,p) - angle_coeff @angle:CW_CT_HC 35.0 109.5 # jtr: HID HB-CB-CG - angle_coeff @angle:CW_CT_S~ 50. 114.7 # wlj - angle_coeff @angle:CW_CV_C! 70. 125.7 # " - angle_coeff @angle:CW_CV_NB__1 70. 111.0 # wlj " " " - angle_coeff @angle:CW_CV_NB__2 70. 108.7 # wlj 6/13 - angle_coeff @angle:CW_CW_NA 70. 120.0 # - angle_coeff @angle:CW_CW_NB 70. 120.0 # - angle_coeff @angle:CW_C~_O~ 80. 120.4 # bhap, copy from CA-C -O rcr HIVRT - angle_coeff @angle:CW_NA_CR 70. 109.8 # wlj " " " - angle_coeff @angle:CW_NA_CT 70. 124.00 # wlj - angle_coeff @angle:CW_NA_CW 70. 109.8 # wlj " " " " - angle_coeff @angle:CW_NA_H~ 35. 124.00 # JT-R 2014/04 changed back from 129.2 wlj 6/13 - angle_coeff @angle:CW_NB_NA 70. 104.1 # " - angle_coeff @angle:CW_NS_CT 70. 124.00 # MKD synonym for CW-NA-CT - angle_coeff @angle:CW_NS_CW 70. 109.8 # MKD synonym for CW-NA-CW - angle_coeff @angle:CW_NX_C! 63. 125.2 # MKD synonym for C!-NA-CW - angle_coeff @angle:CW_NX_CW 70. 109.8 # MKD synonym for CW-NA-CW - angle_coeff @angle:CW_N~_H~ 35. 119.8 # wlj - angle_coeff @angle:CW_OA_CW 70. 107.4 # JT-R 2014/04 furan MP2/aug-cc-pVTZ was 70,106.5 wlj - angle_coeff @angle:CW_OA_NB 70. 108.9 # " - angle_coeff @angle:CW_OS_CB 70. 106.5 # wlj furan - angle_coeff @angle:CW_OS_DM 10.0 125. # wlj - angle_coeff @angle:CW_S~_CB 74. 97.0 # wlj - angle_coeff @angle:CW_S~_CW 74. 97.0 # wlj - angle_coeff @angle:CW_S~_DM 10.0 130. # wlj - angle_coeff @angle:CX_CT_CT 63.0 114.0 # jtr: HIP CA-CB-CG - angle_coeff @angle:CX_CT_HC 35.0 109.5 # jtr: HIP HB-CB-CG - angle_coeff @angle:CX_CX_NA 70. 106.3 # jtr - copy from CV-CW-NA for HIP - angle_coeff @angle:CX_NA_CR 70. 109.8 # jtr - copy from CW-NA-CR for HIP - angle_coeff @angle:CX_NA_H~ 35. 124.00 # jtr HIP - angle_coeff @angle:CY_CM_HC 35. 135.0 # wlj - angle_coeff @angle:CY_CT_HC 37.5 110.7 # " - angle_coeff @angle:CY_CW_OA 70. 116.6 # JT-R 2014/04 MP2/aug-cc-pVTZ - changed from 12.16 wlj - angle_coeff @angle:CY_CY_CA 37.5 121.3 # " - angle_coeff @angle:CY_CY_CP 37.5 121.3 # " - angle_coeff @angle:CY_CY_CT 37.5 117.2 # " - angle_coeff @angle:CY_CY_CY 30.0 83.0 # " - angle_coeff @angle:CY_CY_CZ 65. 120.0 # wlj 6/23 - angle_coeff @angle:CY_CY_C^ 63. 85.0 # " - angle_coeff @angle:CY_CY_HC 37.5 117.2 # cyclopropanes - wlj 10/97 - angle_coeff @angle:CY_CY_NT 37.5 117.2 # nev, copy from CY-CY-CT rcr HIVRT - angle_coeff @angle:CY_CY_N^ 80. 89.0 # small rings - wlj - angle_coeff @angle:CY_CY_N~ 37.5 126.0 # " - angle_coeff @angle:CY_CY_O^ 50. 90.0 # " - angle_coeff @angle:CY_CY_S~ 55. 128.0 # " - angle_coeff @angle:CY_CZ_CZ 150. 180.0 # " - angle_coeff @angle:CY_C^_O~ 80. 134.0 # " - angle_coeff @angle:CY_N^_CT 50. 126.0 # " - angle_coeff @angle:CY_N^_C^ 50. 94.0 # " - angle_coeff @angle:CY_N~_C~ 55. 128.0 # " - angle_coeff @angle:CY_N~_H~ 40. 113.0 # " - angle_coeff @angle:CY_O^_CY 60. 90.0 # " - angle_coeff @angle:CY_S~_CT 62. 94.0 # " - angle_coeff @angle:CZ_C=_HC 35. 120.0 # wlj - angle_coeff @angle:CZ_CM_HC 35. 120.0 # wlj - angle_coeff @angle:CZ_CY_HC 35. 116.0 # " - angle_coeff @angle:CZ_C~_O~ 80. 123.0 # - angle_coeff @angle:CZ_S~_CT 65. 100.0 # wlj 9/06 - angle_coeff @angle:C^_N^_CT 55. 127.0 # " - angle_coeff @angle:Cl_CM_HC 60. 114.0 # wlj - angle_coeff @angle:Cl_CT_Cl 78. 111.7 # " Tet 31, 1971 (75) - angle_coeff @angle:Cl_Si_CT 35. 110.5 # wlj - angle_coeff @angle:C|_C=_CM 70. 124.0 # wlj - angle_coeff @angle:C|_C=_CT 70. 124.0 # wlj - angle_coeff @angle:C|_C=_HC 35. 120.0 # wlj - angle_coeff @angle:C|_C|_C= 70. 124.0 # wlj - angle_coeff @angle:C|_C|_CT 70. 124.0 # wlj - angle_coeff @angle:C|_C|_CZ 70. 124.0 # wlj - angle_coeff @angle:C|_C|_C| 70. 124.0 # wlj - angle_coeff @angle:C|_C|_HC 35. 120.0 # wlj - angle_coeff @angle:C~_C2_C2 63.0 112.4 # GLU - angle_coeff @angle:C~_C2_CH 63.0 112.4 # ASP - angle_coeff @angle:C~_C2_NT 80.0 111.2 # GLY JCP 76, 1439 - angle_coeff @angle:C~_C2_N~ 80.0 110.3 # GLY WORK DONE ON 6/23/82 - angle_coeff @angle:C~_CA_CA 85. 120. # TYR(OL) - angle_coeff @angle:C~_CA_CT 70. 119.7 # wlj - angle_coeff @angle:C~_CA_HA 35. 120.0 # - angle_coeff @angle:C~_CA_NC 70. 120.0 # wlj - angle_coeff @angle:C~_CB_CB 85. 119.2 # GUA - angle_coeff @angle:C~_CB_CW 70. 130. # wlj - angle_coeff @angle:C~_CB_NB 70. 130. # GUA - angle_coeff @angle:C~_CB_NC 70. 120.0 # wlj - angle_coeff @angle:C~_CD_CD 85. 120. # TYR(OL) - angle_coeff @angle:C~_CH_C2 63.0 111.1 # AA - angle_coeff @angle:C~_CH_C3 63.0 111.1 # ALA - angle_coeff @angle:C~_CH_CH 63.0 111.1 # ILE - angle_coeff @angle:C~_CH_NT 80.0 109.7 # AA - angle_coeff @angle:C~_CH_N~ 63.0 110.1 # AA WORK DONE ON 6/23/82 - angle_coeff @angle:C~_CJ_CJ 85. 120.7 # URA - angle_coeff @angle:C~_CM_C3 85. 119.7 # THY - angle_coeff @angle:C~_CM_CJ 85. 120.7 # THY - angle_coeff @angle:C~_CM_CM 85. 120.7 # - angle_coeff @angle:C~_CM_CT 70. 119.7 # - angle_coeff @angle:C~_CM_CY 70. 119.7 # hept, copy from C -CM-CT rcr HIVRT - angle_coeff @angle:C~_CM_F~ 80. 121.5 # wlj - angle_coeff @angle:C~_CM_HA 35. 119.7 # - angle_coeff @angle:C~_CM_HC 35. 119.7 # - angle_coeff @angle:C~_CS_CW 70. 130. # wlj - angle_coeff @angle:C~_CT_Br 69. 109.8 # wlj - angle_coeff @angle:C~_CT_C2 63. 111.1 # Added DSM (from C3-CT-C ) - angle_coeff @angle:C~_CT_CT 63.0 111.1 # AA - angle_coeff @angle:C~_CT_Cl 69. 109.8 # wlj - angle_coeff @angle:C~_CT_C~ 63.0 111.1 # lac, copy from C -CT-CT rcr HIVRT - angle_coeff @angle:C~_CT_F~ 50. 109.5 # bhap, copy from CT-CT-F rcr HIVRT - angle_coeff @angle:C~_CT_HC 35. 109.5 # - angle_coeff @angle:C~_CT_N3 80.0 111.2 # Amino terminal residues - angle_coeff @angle:C~_CT_NC 63.0 110.1 # wlj - angle_coeff @angle:C~_CT_NE 70. 102.8 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:C~_CT_NT 80.0 111.2 # wlj - angle_coeff @angle:C~_CT_N~ 63.0 110.1 # AA WORK DONE ON 6/23/82 - angle_coeff @angle:C~_CT_OS 50. 109.5 # lac, copy from CT-CT-OS rcr HIVRT - angle_coeff @angle:C~_CV_CB 85. 119.2 # wlj - angle_coeff @angle:C~_CV_NB 70. 130. # GUA - angle_coeff @angle:C~_CW_CS 85. 120. # bhap, copy from C -CA-CA rcr HIVRT - angle_coeff @angle:C~_CW_NA 85. 120. # bhap, copy from C -CA-CA rcr HIVRT - angle_coeff @angle:C~_CZ_CZ 160. 180. # wlj - angle_coeff @angle:C~_CZ_NZ 150. 180. # wlj - angle_coeff @angle:C~_C~_N~ 70. 116.6 # (JP 1-5-91) SKF8 - angle_coeff @angle:C~_C~_O~ 80. 121.4 # ketone (JP 1-5-91) SKF8 - angle_coeff @angle:C~_N=_C= 70. 120.5 # imine - check - angle_coeff @angle:C~_NA_C! 70. 126.6 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C~_NA_CA 70. 125.2 # GUA - angle_coeff @angle:C~_NA_CM 70. 121.6 # copy from above for CytH+ (jtr 5-14-91) - angle_coeff @angle:C~_NA_C~ 70. 126.4 # URA - angle_coeff @angle:C~_NA_H~ 35. 116.8 # GUA,URA(2) - angle_coeff @angle:C~_NC_C= 70. 120.5 # CYT - angle_coeff @angle:C~_NC_CA 70. 120.5 # CYT - angle_coeff @angle:C~_NC_CT 70. 120.5 # imine - check - angle_coeff @angle:C~_NE_C~ 70. 112.1 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:C~_NM_CT 50. 121.9 # - angle_coeff @angle:C~_NT_CT 63.0 111.1 # bhap, copy from C -CT-CT rcr HIVRT - angle_coeff @angle:C~_NZ_NZ 100. 180.0 # wlj diazo - angle_coeff @angle:C~_N~_C2 50. 121.9 # PRO(OL) - angle_coeff @angle:C~_N~_C3 50. 121.9 # TEST!!!!!!!! - angle_coeff @angle:C~_N~_CA 50. 121.9 # wlj - angle_coeff @angle:C~_N~_CH 50. 121.9 # AA(OL) - angle_coeff @angle:C~_N~_CQ 70. 125.2 # wlj - angle_coeff @angle:C~_N~_CT 50. 121.9 # - angle_coeff @angle:C~_N~_C~ 70. 126.4 # wlj - angle_coeff @angle:C~_N~_DM 10.0 109.5 # wlj - angle_coeff @angle:C~_N~_H2 35. 120. # GLN,ASN ** - angle_coeff @angle:C~_N~_H~ 35. 119.8 # AA(OL) - angle_coeff @angle:C~_N~_OH 46. 115.7 # wlj - angle_coeff @angle:C~_N~_OS 70. 108.6 # " - angle_coeff @angle:C~_N~_S~ 70. 112. # wlj - angle_coeff @angle:C~_N~_Zn 20. 126. # Merz, JACS 113, 8262 (1991) - angle_coeff @angle:C~_N§_CH 70. 117.6 # URA,CYT - angle_coeff @angle:C~_N§_CJ 70. 121.6 # URA,CYT - angle_coeff @angle:C~_N§_CM 70. 121.6 # - angle_coeff @angle:C~_N§_CO 70. 117.6 # jtr 12/11/01 - angle_coeff @angle:C~_N§_CT 70. 117.6 # - angle_coeff @angle:C~_N§_H~ 35. 119.2 # - angle_coeff @angle:C~_OH_HO 35. 113.0 # TYR(PHENOL) HARMONY MEOH - angle_coeff @angle:C~_OS_C2 83. 116.9 # - angle_coeff @angle:C~_OS_C3 83. 116.9 # - angle_coeff @angle:C~_OS_CA 83. 116.9 # wlj - angle_coeff @angle:C~_OS_CH 83. 116.9 # from FK506 C -OS-CZ for SKF8 - angle_coeff @angle:C~_OS_CT 83. 116.9 # " - angle_coeff @angle:C~_O~_DM 35. 113.0 # - angle_coeff @angle:C°_CM_CA 80. 122.0 # wlj 9/06 - angle_coeff @angle:C°_CM_CT 80. 122.0 # wlj 9/06 - angle_coeff @angle:C°_CM_F~ 80. 125.0 # wlj 9/06 - angle_coeff @angle:C°_CM_HC 40. 121.0 # wlj 9/06 - angle_coeff @angle:D3_D3_D3 33. 120.00 # JZV - angle_coeff @angle:D3_D3_DM 33. 120.00 # JZV - angle_coeff @angle:D3_DM_D3 33. 109.47 # JZV - angle_coeff @angle:DM_Br_DM 33. 109.47 # wlj - angle_coeff @angle:DM_C=_C= 2. 90.0 # wlj - angle_coeff @angle:DM_C=_CM 2. 90.0 # wlj - angle_coeff @angle:DM_C=_HC 10. 90.0 # wlj - angle_coeff @angle:DM_CM_C= 2. 90.0 # wlj - angle_coeff @angle:DM_CM_CM 2. 90.0 # wlj - angle_coeff @angle:DM_CM_HC 10. 90.0 # wlj - angle_coeff @angle:DM_CZ_CA 5. 90.0 # wlj - angle_coeff @angle:DM_CZ_CZ 5. 90.0 # wlj - angle_coeff @angle:DM_CZ_HC 5. 90.0 # wlj - angle_coeff @angle:DM_Cl_DM 33. 109.47 # wlj - angle_coeff @angle:DM_D3_DM 33. 120.00 # JZV - angle_coeff @angle:DM_DM_Br 10. 180.0 # wlj - angle_coeff @angle:DM_DM_Cl 10. 180.0 # wlj - angle_coeff @angle:DM_DM_D3 33. 109.47 # JZV - angle_coeff @angle:DM_DM_DM 33. 109.47 # wlj - angle_coeff @angle:DM_DM_F~ 10. 180.0 # wlj - angle_coeff @angle:DM_DM_I~ 10. 180.0 # wlj - angle_coeff @angle:DM_F~_DM 33. 109.47 # wlj - angle_coeff @angle:DM_HA_DM 33. 109.47 # wlj - angle_coeff @angle:DM_HC_DM 33. 109.47 # wlj - angle_coeff @angle:DM_HC_HC 0. 109.47 # wlj - angle_coeff @angle:DM_HO_DM 33. 109.47 # wlj - angle_coeff @angle:DM_HS_DM 33. 109.47 # wlj - angle_coeff @angle:DM_H~_DM 33. 109.47 # wlj - angle_coeff @angle:DM_H~_NT 10. 109.5 # wlj - angle_coeff @angle:DM_I~_DM 33. 109.47 # wlj - angle_coeff @angle:DM_N3_CA 10.0 100. # wlj - angle_coeff @angle:DM_N3_CR 10.0 100. # wlj - angle_coeff @angle:DM_N3_CT 10.0 100. # wlj - angle_coeff @angle:DM_NT_H~ 10.0 100. # wlj - angle_coeff @angle:DM_N~_H~ 10.0 100. # wlj - angle_coeff @angle:DM_OH_DM 5. 109.47 # wlj - angle_coeff @angle:DM_ON_DM 10.0 109.5 # wlj - angle_coeff @angle:DM_OS_DM 5. 109.47 # wlj - angle_coeff @angle:DM_O~_DM 10. 117.0 # - angle_coeff @angle:DM_SH_DM 5. 109.47 # wlj - angle_coeff @angle:DM_S~_DM 5. 109.47 # wlj - angle_coeff @angle:F~_CF_F~ 77. 109.1 # wlj - angle_coeff @angle:F~_CM_F~ 80. 108.0 # wlj - angle_coeff @angle:F~_CM_HC 50. 112.0 # wlj - angle_coeff @angle:F~_CT_F~ 77. 109.1 # PAK F-CT-F (emd 5-09-94) - angle_coeff @angle:F~_C~_CT 80. 111.0 # wlj - angle_coeff @angle:F~_C~_O~ 80. 121.0 # wlj - angle_coeff @angle:F~_Si_CT 35. 110.5 # wlj - angle_coeff @angle:H2_N2_H2 35. 120. # ADE,CYT,GUA,GLN,ASN,ARG - angle_coeff @angle:H3_N2_H3 35. 120. # ADE,CYT,GUA,GLN,ASN,ARG - angle_coeff @angle:H3_N3_H3 35. 109.5 # LYS - angle_coeff @angle:H3_N~_H3 35. 120. # ADE,CYT,GUA,GLN,ASN ** - angle_coeff @angle:H4_CW_NA 35. 120.0 # - angle_coeff @angle:H5_CQ_NC 35. 115.45 # - angle_coeff @angle:HA_CA_CW 35. 126.9 # wlj - pyrrole - angle_coeff @angle:HA_CA_DM 2.0 90. # dummy - angle_coeff @angle:HA_CA_NA 35. 120.0 # - angle_coeff @angle:HA_CA_NB 35. 119.1 # Added DSM (from HC-CM-NA) - angle_coeff @angle:HA_CK_NA 35. 120.0 # wlj - angle_coeff @angle:HA_CK_NB 35. 120.0 # wlj - angle_coeff @angle:HA_CK_N§ 35. 120.0 # - angle_coeff @angle:HA_CM_NA 35. 120.0 # - angle_coeff @angle:HA_CQ_NC 35. 115.45 # - angle_coeff @angle:HA_CR_NA 35. 120.0 # - angle_coeff @angle:HA_CR_NB 35. 120.0 # - angle_coeff @angle:HA_CR_OA 35. 117.0 # " - angle_coeff @angle:HA_CS_CU 35. 128.5 # MKD MP2(full)/6-311G(d,p) - new pyrazole - angle_coeff @angle:HA_CU_CS 35. 129.2 # MKD MP2(full)/6-311G(d,p) - new pyrazole - angle_coeff @angle:HA_CV_CW 35. 128.2 # wlj - angle_coeff @angle:HA_CV_NB 35. 121.7 # wlj 6/13 - angle_coeff @angle:HA_CW_C= 35. 130.7 # wlj - angle_coeff @angle:HA_CW_CA 35. 130.7 # wlj - angle_coeff @angle:HA_CW_CV 35. 132.0 # wlj - imidazole & triazole - angle_coeff @angle:HA_CW_NA 35. 121.6 # wlj - angle_coeff @angle:HA_CX_CX 35. 130.7 # jtr - copy from HA-CW-CV for HIP - angle_coeff @angle:HA_CX_NA 35. 120.0 # jtr: HIP HD2-CD2-NE2 - angle_coeff @angle:HC_C=_C! 35. 119.9 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:HC_C=_CW 35. 122.0 # wlj - angle_coeff @angle:HC_CM_HC 35. 117.0 # wlj - angle_coeff @angle:HC_CM_NA 35. 119.1 # copy from above for CytH+ (jtr 5-14-91) - angle_coeff @angle:HC_CM_N§ 35. 119.1 # - angle_coeff @angle:HC_CO_HC 33. 109.5 # " : HC-CT-HC - wd 6/95 - angle_coeff @angle:HC_CO_N§ 35. 109.5 # - angle_coeff @angle:HC_CS_CB 35. 126.8 # - angle_coeff @angle:HC_CS_CW 35. 126.8 # - angle_coeff @angle:HC_CT_Br 51. 107.6 # wlj - angle_coeff @angle:HC_CT_C+ 35.0 105.0 # wlj - angle_coeff @angle:HC_CT_C2 35. 109.5 # Added DSM (from C -CT-HC) - angle_coeff @angle:HC_CT_CQ 35. 109.5 # MKD synonym for HC-CT-CA - angle_coeff @angle:HC_CT_CU 35. 110.3 # MKD MP2(full)/6-311G(d,p) - 3-methylisoxazole - angle_coeff @angle:HC_CT_CZ 35. 108.5 # wlj - angle_coeff @angle:HC_CT_Cl 51. 107.6 # " see also JACS 121,9198 - angle_coeff @angle:HC_CT_F~ 40. 107.0 # wlj - angle_coeff @angle:HC_CT_HC 33. 107.8 # CHARMM 22 - angle_coeff @angle:HC_CT_I~ 75. 111.0 # wlj - angle_coeff @angle:HC_CT_N2 35. 109.5 # - angle_coeff @angle:HC_CT_N3 35. 109.5 # - angle_coeff @angle:HC_CT_NA 35. 109.5 # copy from above for CytH+ (jtr 5-14-91) - angle_coeff @angle:HC_CT_NC 35. 109.5 # - angle_coeff @angle:HC_CT_NE 35. 109.5 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:HC_CT_NM 35. 109.5 # - angle_coeff @angle:HC_CT_NO 35. 105.0 # wlj nitro - angle_coeff @angle:HC_CT_NT 35. 109.5 # JACS 115, 9620 (93) - angle_coeff @angle:HC_CT_NY 35. 109.5 # jtr: neutral ARG - angle_coeff @angle:HC_CT_NZ 35. 108.5 # wlj 10/04 isonitrile - angle_coeff @angle:HC_CT_N~ 35. 109.5 # - angle_coeff @angle:HC_CT_N§ 35. 109.5 # jtr (12/7/01) - angle_coeff @angle:HC_CT_OH 35. 109.5 # - angle_coeff @angle:HC_CT_OS 35.0 109.5 # SUG - angle_coeff @angle:HC_CT_P+ 41. 109.5 # " - angle_coeff @angle:HC_CT_P~ 41. 109.5 # wlj 11/95 MM3 based JACS 114, 8536 (92) - angle_coeff @angle:HC_CT_SH 35. 109.5 # - angle_coeff @angle:HC_CT_S~ 35. 109.5 # - angle_coeff @angle:HC_CY_CA 35. 114.0 # " - angle_coeff @angle:HC_CY_CP 35. 114.0 # " - angle_coeff @angle:HC_CY_CT 35. 114.3 # " - angle_coeff @angle:HC_CY_C^ 37.5 110.0 # " - angle_coeff @angle:HC_CY_HC 35. 114.3 # " - angle_coeff @angle:HC_CY_NT 35. 114.3 # nev, copy from HC-CY-CT rcr HIVRT - angle_coeff @angle:HC_CY_N^ 35. 111.0 # " - angle_coeff @angle:HC_CY_N~ 35. 108.0 # " - angle_coeff @angle:HC_CY_O^__1 37.5 114.0 # " - angle_coeff @angle:HC_CY_O^__2 37.5 117.2 # " - angle_coeff @angle:HC_CY_S~ 37.5 108.0 # " - angle_coeff @angle:HC_CZ_CZ 112. 180. # do 1/99 - JPOC, 9, 191(1996) - angle_coeff @angle:HC_C~_HC 35. 115.0 # wlj check - angle_coeff @angle:HC_C~_N~ 40. 114. # wlj - angle_coeff @angle:HC_C~_OH 40. 115. # " - angle_coeff @angle:HC_C~_OS 40. 115. # " - angle_coeff @angle:HO_OH_DM 10.0 109.47 # wlj - angle_coeff @angle:HO_OH_P~ 55.0 108.5 # SUG(OL) - angle_coeff @angle:HO_OH_Zn 100. 126. # - angle_coeff @angle:HS_SH_HS 35. 92.07 # - angle_coeff @angle:HS_SH_LP 150. 96.7 # - angle_coeff @angle:H~_N2_CR 35. 120. # MKD MP2(full)/aug-ccpVTZ - aminoimidazol - angle_coeff @angle:H~_N2_H~ 35. 120. # MKD MP2(full)/aug-ccpVTZ - aminoimidazol, changed from 113.0 - angle_coeff @angle:H~_N3_H~ 43.6 109.5 # wlj - angle_coeff @angle:H~_NE_CT 35. 123.2 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:H~_NE_C~ 35. 112.5 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:H~_NT_H~ 43.6 106.4 # wlj MM3 based - angle_coeff @angle:H~_NY_H~ 43.6 106.4 # jtr: neutral ARG - angle_coeff @angle:H~_N~_H~ 35. 120. # ADE,CYT,GUA,GLN,ASN ** - angle_coeff @angle:H~_N~_OH 35. 110.2 # wlj - angle_coeff @angle:H~_N~_SY 100.0 111.0 # - angle_coeff @angle:H~_Si_CA 30. 110.0 # wlj - angle_coeff @angle:H~_Si_CT 28. 110.5 # wlj fit to expt - angle_coeff @angle:H~_Si_H~ 33. 109.0 # wlj fit to expt - angle_coeff @angle:H~_Si_OH 35. 111.0 # wlj - angle_coeff @angle:H~_Si_OS 35. 111.0 # wlj - angle_coeff @angle:H~_Si_Si 25. 110.5 # wlj - angle_coeff @angle:I~_Si_CT 35. 110.5 # wlj - angle_coeff @angle:LP_N=_C! 150.0 120.0 # - angle_coeff @angle:LP_N=_C= 150.0 120.0 # - angle_coeff @angle:LP_N=_CA 150.0 120.0 # - angle_coeff @angle:LP_N=_CM 150.0 120.0 # - angle_coeff @angle:LP_N=_N= 150.0 120.0 # - angle_coeff @angle:LP_NB_CP 150.0 128.0 # - angle_coeff @angle:LP_NB_CR 150.0 128.0 # - angle_coeff @angle:LP_NB_CU 150.0 128.0 # - angle_coeff @angle:LP_NB_CV 150.0 128.0 # - angle_coeff @angle:LP_NB_NH 150.0 128.0 # - angle_coeff @angle:LP_NB_NS 150.0 128.0 # - angle_coeff @angle:LP_NB_NX 150.0 128.0 # - angle_coeff @angle:LP_NB_OA 150.0 128.0 # - angle_coeff @angle:LP_NB_SA 150.0 128.0 # - angle_coeff @angle:LP_NC_C! 150.0 120.0 # - angle_coeff @angle:LP_NC_C= 150.0 120.0 # - angle_coeff @angle:LP_NC_CA 150.0 120.0 # wlj 7/14 - angle_coeff @angle:LP_NC_CB 150.0 120.0 # - angle_coeff @angle:LP_NC_CM 150.0 120.0 # - angle_coeff @angle:LP_NC_CQ 150.0 120.0 # - angle_coeff @angle:LP_NC_CT 150.0 120.0 # - angle_coeff @angle:LP_NC_CZ 150.0 120.0 # - angle_coeff @angle:LP_NC_C° 150.0 120.0 # - angle_coeff @angle:LP_NC_H~ 150.0 120.0 # - angle_coeff @angle:LP_NC_NC 150.0 120.0 # - angle_coeff @angle:LP_NC_OH 150.0 120.0 # - angle_coeff @angle:LP_NC_OS 150.0 120.0 # - angle_coeff @angle:LP_NC_S~ 150.0 120.0 # - angle_coeff @angle:LP_NZ_CZ 150.0 180.0 # - angle_coeff @angle:LP_OA_CB 150.0 126.0 # - angle_coeff @angle:LP_OA_CR 150.0 126.0 # - angle_coeff @angle:LP_OA_CW 150.0 126.0 # - angle_coeff @angle:LP_OA_NB 150.0 126.0 # - angle_coeff @angle:LP_SA_CB 150.0 134.0 # - angle_coeff @angle:LP_SA_CP 150.0 134.0 # - angle_coeff @angle:LP_SA_CR 150.0 134.0 # - angle_coeff @angle:LP_SA_NB 150.0 134.0 # - angle_coeff @angle:LP_SH_LP 10. 160.0 # - angle_coeff @angle:LP_S~_LP 10. 160.0 # - angle_coeff @angle:LP_S~_S~ 150. 96.7 # - angle_coeff @angle:N2_CA_N2 70. 120. # ARG(OL) - angle_coeff @angle:N2_CA_NA 70. 116.0 # GUA - angle_coeff @angle:N2_CA_NC 70. 119.3 # ADE,GUA - angle_coeff @angle:N2_CQ_NC 70. 119.3 # wlj - angle_coeff @angle:N2_CQ_N~ 70. 116.0 # wlj - angle_coeff @angle:N2_CR_NA 70. 126.65 # MKD MP2(full)/aug-ccpVTZ - aminoimidazol - angle_coeff @angle:N2_CZ_NZ 150. 180. # wlj - angle_coeff @angle:N=_C=_HC 35. 120.0 # wlj imine check - angle_coeff @angle:N=_C~_HC 35. 116.0 # wlj imine - check - angle_coeff @angle:NA_C!_CA 63. 119.8 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:NA_C!_NA 63. 115.7 # MKD MP2(full)/6-311G(d,p) new only give NA-C!-NX in paper? - angle_coeff @angle:NA_C!_NC 63. 116.2 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:NA_CA_NB 70. 123.3 # Added DSM (from NA-CA-NC) - angle_coeff @angle:NA_CA_NC 70. 123.3 # GUA - angle_coeff @angle:NA_CB_CS 70. 107.7 # wlj/ah - angle_coeff @angle:NA_CB_NC 70. 126.2 # wlj - angle_coeff @angle:NA_CK_H5 35. 123.05 # - angle_coeff @angle:NA_CK_NB 70. 113.9 # wlj - angle_coeff @angle:NA_CM_CT 70. 120. # hept, copy from PHE(OL) rcr HIVRT - angle_coeff @angle:NA_CM_H4 35. 119.1 # - angle_coeff @angle:NA_CM_NC 70. 123.3 # GUA - angle_coeff @angle:NA_CM_N~ 70. 120.0 # wlj - angle_coeff @angle:NA_CM_OS 70. 120. # hept, copy from CA-CA-OS rcr HIVRT - angle_coeff @angle:NA_CP_NA 70. 110.75 # HISP(OL) - angle_coeff @angle:NA_CP_NB 70. 111.6 # HIS(OL) - angle_coeff @angle:NA_CR_CA 70. 125.0 # wlj - angle_coeff @angle:NA_CR_CT 70. 125.0 # wlj - angle_coeff @angle:NA_CR_NA 70. 106.7 # MKD MP2(full)/aug-ccpVTZ - aminoimidazol,HIP - angle_coeff @angle:NA_CR_NB__1 70. 110.5 # MKD MP2(full)/6-311G(d,p) changed from 120.0 - angle_coeff @angle:NA_CR_NB__2 70. 114.0 # wlj ai purine 6/14 - angle_coeff @angle:NA_CR_NB__3 70. 110.5 # MKD MP2(full)/6-311G(d,p) changed from 120.0 - angle_coeff @angle:NA_CR_NC 70. 126.2 # wlj - angle_coeff @angle:NA_CR_SY 70. 120. # wlj - angle_coeff @angle:NA_CT_C~ 63. 109.6 # MKD MP2/6-311G(d,p) - angle_coeff @angle:NA_CW_CS 70. 107.7 # wlj/nm - angle_coeff @angle:NA_CW_NT 60. 121.5 # JT-R 2014/04 amino pyrrole MP2/aug-cc-pVTZ - angle_coeff @angle:NA_CW_OH 65. 122.0 # JT-R 2014/04 hydroxy pyrrole MP2/aug-cc-pVTZ - angle_coeff @angle:NA_CW_OS 60. 120.0 # JT-R 2014/04 methoxy pyrrole MP2/aug-cc-pVTZ - angle_coeff @angle:NA_CW_SH 65. 122.0 # JT-R 2014/04 thiol pyrrole MP2/aug-cc-pVTZ - angle_coeff @angle:NA_CW_S~ 65. 122.0 # JT-R 2014/04 thiomethyl pyrrole MP2/aug-cc-pVTZ - angle_coeff @angle:NA_C~_NA 70. 118.6 # copy from above for CytH+ (jtr 5-14-91) - angle_coeff @angle:NA_C~_O~ 80. 120.6 # URA(2),GUA - angle_coeff @angle:NA_NB_DM 10.0 125. # wlj - angle_coeff @angle:NB_CB_N~ 70. 126.2 # wlj - angle_coeff @angle:NB_CK_H5 35. 123.05 # - angle_coeff @angle:NB_CR_CT 70. 125.0 # wlj - angle_coeff @angle:NB_CR_NB 70. 112.2 # MKD MP2(full)/6-311++G(d,p) - negatively charged tetrazole - angle_coeff @angle:NB_CR_NT 70. 126.1 # wlj - angle_coeff @angle:NB_CR_N~ 70. 126.2 # wlj - angle_coeff @angle:NB_CR_OA 70. 115.0 # JT-R oxatriazoles - angle_coeff @angle:NB_CR_OS 70. 115.0 # " - angle_coeff @angle:NB_CR_SA 70. 115.0 # " - angle_coeff @angle:NB_CR_SY 70. 120. # wlj - angle_coeff @angle:NB_CR_S~__1 70. 113.6 # wlj - angle_coeff @angle:NB_CR_S~__2 70. 115.0 # " - angle_coeff @angle:NB_CR_S~__3 70. 113.6 # wlj - angle_coeff @angle:NB_CU_CS 70. 111.9 # " - angle_coeff @angle:NB_CU_CT 70. 118.9 # " - angle_coeff @angle:NB_CU_CZ 70. 118.9 # - angle_coeff @angle:NB_CU_HA 35. 118.9 # " - angle_coeff @angle:NB_CV_CT 70. 124.5 # wlj - angle_coeff @angle:NB_CW_CS 70. 111.9 # " - angle_coeff @angle:NB_CW_CT 70. 118.9 # " - angle_coeff @angle:NB_NA_CA 70. 118.4 # " - angle_coeff @angle:NB_NA_CT 70. 118.4 # " - angle_coeff @angle:NB_NA_CW__1 56. 113.1 # " - angle_coeff @angle:NB_NA_CW__2 56. 111.4 # wlj 6/13 - angle_coeff @angle:NB_NA_H~ 56. 119.3 # " wlj 6/13 - angle_coeff @angle:NB_NB_DM 10.0 125. # wlj - angle_coeff @angle:NB_NB_NA 70. 107.0 # wlj 6/13 - angle_coeff @angle:NB_NB_NB 70. 109.4 # MKD MP2(full)/6-311++G(d,p) - negatively charged tetrazole - angle_coeff @angle:NB_NB_OA 70. 110.0 # JT-R oxatriazoles - angle_coeff @angle:NB_NB_SA 70. 114.0 # JT-R thiatriazole - angle_coeff @angle:NB_NX_CW 56. 113.1 # MKD synonym for NB-NA-CW - angle_coeff @angle:NB_OA_CR 70. 101.3 # JT-R oxatriazoles - angle_coeff @angle:NB_OA_NB 70. 103.4 # JT-R oxatriazole - angle_coeff @angle:NB_OS_CR 70. 101.3 # JT-R oxatriazoles - angle_coeff @angle:NB_OS_DM 10.0 125. # wlj - angle_coeff @angle:NB_SA_NB 70. 87.6 # JT-R thiatriazole - angle_coeff @angle:NB_S~_DM 10.0 130. # wlj - angle_coeff @angle:NC_C!_NC 70. 126.3 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:NC_CA_CT 70. 116.0 # wlj - angle_coeff @angle:NC_CA_CY 70. 116.0 # copy of above for cpr-pyridine JT-R 2014/04 - angle_coeff @angle:NC_CA_Cl 75. 120.0 # nev, copy from CA-CA-Cl rcr HIVRT - angle_coeff @angle:NC_CA_HA 35. 116.0 # wlj 12/96 based on pyridine - angle_coeff @angle:NC_CA_NT 70. 116.0 # nev, copy from NC-CA-CT rcr HIVRT - angle_coeff @angle:NC_CA_NY 70. 124.1 # jtr: neutral ARG - angle_coeff @angle:NC_CA_N~ 70. 118.0 # wlj 6/14 ai - angle_coeff @angle:NC_CA_OH 70. 120. # wlj - angle_coeff @angle:NC_CA_OS 70. 120.0 # MKD MP2(full)/6-311G(d,p) - angle_coeff @angle:NC_CA_SH 70. 117.0 # JT-R 2014/04 thiol pyridine MP2/aug-cc-pVTZ - angle_coeff @angle:NC_CA_S~ 70. 117.0 # JT-R 2014/04 thiomethyl pyridine MP2/aug-cc-pVTZ - angle_coeff @angle:NC_CI_NC 70. 129.1 # ADE - angle_coeff @angle:NC_CM_N~ 70. 118.0 # wlj 6/14 ai - angle_coeff @angle:NC_CQ_CT 70. 115.5 # wlj - angle_coeff @angle:NC_CQ_NC 70. 129.1 # - angle_coeff @angle:NC_C~_HC__1 35. 122.0 # wlj - angle_coeff @angle:NC_C~_HC__2 35. 116.0 # wlj imine - check - angle_coeff @angle:NC_C~_NA 70. 118.6 # - angle_coeff @angle:NC_C~_O~ 80. 122.5 # CYT - angle_coeff @angle:NC_NZ_NZ 100. 180.0 # wlj azide - angle_coeff @angle:NE_C~_NE 70. 105.8 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:NM_C~_O~ 80. 122.9 # - angle_coeff @angle:NO_ON_DM 10.0 109.5 # wlj - angle_coeff @angle:NS_CT_HC 35. 109.5 # MKD synonym for HC-CT-NA - angle_coeff @angle:NS_CW_HA 35. 121.6 # MKD synonym for NA-CW-HA - angle_coeff @angle:NT_CT_S~ 50. 114.7 # nev, copy from CT-CT-S rcr HIVRT - angle_coeff @angle:NT_C~_CT 70. 116.0 # nev, copy from CT-C -CT rcr HIVRT - angle_coeff @angle:NT_C~_CW 70. 116.0 # bhap, copy from CT-C -CT rcr HIVRT - angle_coeff @angle:NT_C~_O~ 80. 120.4 # nev, copy from CT-C -O rcr HIVRT - angle_coeff @angle:NT_NT_H~ 35.0 106.0 # wlj 1/14 - angle_coeff @angle:NT_SY_CT 62.0 102.0 # nev, copy from CT-SY-CT rcr HIVRT - angle_coeff @angle:NX_C!_CA 63. 119.8 # MKD synonym for NA-C!-CA - angle_coeff @angle:NX_C!_NA 63. 115.7 # MKD synonym for NA-C!-NA - angle_coeff @angle:NX_C!_NC 63. 116.2 # MKD synonym for NA-C!-NC - angle_coeff @angle:NX_CW_CS 70. 107.7 # MKD synonym for NA-CW-CS - angle_coeff @angle:NX_CW_HA 35. 121.6 # MKD synonym for HA-CW-NA - angle_coeff @angle:NY_CA_NY 70. 111.8 # jtr: neutral ARG - angle_coeff @angle:NZ_CZ_DM 10.0 90.0 # wlj - angle_coeff @angle:N^_CT_CT 80. 110.0 # " - angle_coeff @angle:N^_CT_C~ 80. 113.0 # " - angle_coeff @angle:N^_CT_HC 35. 109.5 # " - angle_coeff @angle:N^_CY_S~ 55. 109.0 # " - angle_coeff @angle:N^_C^_CY 70. 91.0 # " - angle_coeff @angle:N^_C^_O~ 80. 134.0 # " - angle_coeff @angle:N~_C=_NA 70. 116.0 # GUA - angle_coeff @angle:N~_C=_NC 70. 119.3 # ADE,GUA - angle_coeff @angle:N~_CA_HA 35. 119.1 # wlj - angle_coeff @angle:N~_CQ_NC 70. 123.3 # wlj - angle_coeff @angle:N~_CT_C2 80. 109.7 # Added DSM (from N -CT-C3) - angle_coeff @angle:N~_CT_OS 50. 109.5 # lac, copy from CT-CT-OS rcr HIVRT - angle_coeff @angle:N~_CY_C^ 70. 117.0 # " - angle_coeff @angle:N~_C~_N~ 70. 114.2 # copy from above for Urea (jtr 5-14-91) - angle_coeff @angle:N~_C~_O~ 80. 122.9 # AA(OL) - angle_coeff @angle:N~_C~_S= 70. 127.0 # wlj mod 9/08 - angle_coeff @angle:N~_OH_HO 49. 105.4 # wlj - angle_coeff @angle:N~_OS_CB 70. 104.5 # " - angle_coeff @angle:N~_SY_CA 100. 103.0 # - angle_coeff @angle:N~_SY_CT 100.0 103.0 # - angle_coeff @angle:N~_Zn_N~ 20. 109.5 # - angle_coeff @angle:N~_Zn_O~ 20. 109.5 # - angle_coeff @angle:N§_CB_NC 70. 126.2 # GUA,ADE - angle_coeff @angle:N§_CE_NB 70. 113.9 # ADE,GUA - angle_coeff @angle:N§_CH_OS 80.0 109.5 # SUG - angle_coeff @angle:N§_CK_H5 35. 123.05 # - angle_coeff @angle:N§_CK_NB 70. 113.9 # - angle_coeff @angle:N§_CM_CT 70. 120. # hept, copy from PHE(OL) rcr HIVRT - angle_coeff @angle:N§_CM_H4 35. 119.1 # jtr 12/11/01 - angle_coeff @angle:N§_CM_OS 70. 120. # hept, copy from CA-CA-OS rcr HIVRT - angle_coeff @angle:N§_CO_OS 50. 109.5 # jtr (12/7/01) - angle_coeff @angle:N§_CT_OS 50. 109.5 # - angle_coeff @angle:N§_C~_NA 70. 115.4 # URA - angle_coeff @angle:N§_C~_NC 70. 118.6 # CYT - angle_coeff @angle:N§_C~_O~ 80. 120.9 # URA,CYT - angle_coeff @angle:O2_C~_O2 80. 126.0 # GLU(OL) SCH JPC 79,2379 - angle_coeff @angle:O2_P~_O2 140.0 119.9 # SUG(OL) - angle_coeff @angle:O2_P~_OH 45.0 108.23 # SUG(OL) - angle_coeff @angle:O2_P~_OS 100.0 108.23 # SUG(OL) - angle_coeff @angle:OA_CW_C= 60. 117.1 # JT-R 2014/04 furan MP2/aug-cc-pVTZ - angle_coeff @angle:OA_CW_CM 60. 117.1 # JT-R 2014/04 furan MP2/aug-cc-pVTZ - angle_coeff @angle:OA_CW_CS 70. 109.8 # JT-R 2014/04 furan MP2/aug-cc-pVTZ was using 70,110.6 wlj - angle_coeff @angle:OA_CW_HA 35. 113.4 # wlj furan - angle_coeff @angle:OA_CW_NT 60. 116.8 # JT-R 2014/04 furan MP2/aug-cc-pVTZ - angle_coeff @angle:OA_CW_OH 60. 115.0 # JT-R 2014/04 furan MP2/aug-cc-pVTZ - angle_coeff @angle:OA_CW_OS 60. 115.9 # JT-R 2014/04 furan MP2/aug-cc-pVTZ - angle_coeff @angle:OA_CW_SH 60. 116.3 # JT-R 2014/04 furan MP2/aug-cc-pVTZ - angle_coeff @angle:OA_CW_S~ 60. 116.8 # JT-R 2014/04 furan MP2/aug-cc-pVTZ - angle_coeff @angle:OH_CO_HC 35.0 109.5 # " : HC-CT-OS - wd 6/95 Glucose - angle_coeff @angle:OH_CP_CS 65. 127.7 # JT-R 2014/04 hydroxy thiophene MP2/aug-cc-pVTZ was using 70,120.0 wlj - angle_coeff @angle:OH_CW_CS 65. 130.0 # JT-R 2014/04 hydroxy pyrrole MP2/aug-cc-pVTZ was using 70,120.0 wlj - angle_coeff @angle:OH_HO_DM 10.0 109.47 # wlj - angle_coeff @angle:OH_P~_OH 45.0 102.6 # SUG(OL) - angle_coeff @angle:OH_P~_OS 45.0 102.6 # SUG(OL) - angle_coeff @angle:OH_SY_CA 75.0 96.4 # - angle_coeff @angle:OH_SY_CT 75.0 96.4 # - angle_coeff @angle:ON_NO_ON 80. 125.0 # wlj nitro - angle_coeff @angle:ON_N~_ON 80. 120.0 # wlj nitrate anion - angle_coeff @angle:OS_B~_OS 92.6 104.5 # wlj - temp borate B3LYP - angle_coeff @angle:OS_CB_CB 70. 110.6 # wlj - angle_coeff @angle:OS_CM_HC 35. 114.5 # - angle_coeff @angle:OS_CO_CT 50. 109.5 # hexopyranoses : CT-CT-OS - wd 3/95 Glucose - angle_coeff @angle:OS_CO_HC 35.0 109.5 # " : HC-CT-OS - wd 6/95 Glucose - angle_coeff @angle:OS_CO_OH 92.6 111.55 # Ha,CarbRes 180,207(88)Merz,JCC 15,1019 (94) - angle_coeff @angle:OS_CO_OS 92.6 111.55 # ACETAL - wlj 2/93 - angle_coeff @angle:OS_CW_C= 70. 110.0 # wlj furan - angle_coeff @angle:OS_CW_CS 60. 130.0 # JT-R 2014/04 methoxy pyrrole MP2/aug-cc-pVTZ was using 70,110.6 wlj - angle_coeff @angle:OS_C~_CA 81. 111.4 # wlj - angle_coeff @angle:OS_C~_CT 81. 111.4 # " - angle_coeff @angle:OS_C~_N~ 81. 111.4 # bhap, copy from OS-C -CT rcr HIVRT - angle_coeff @angle:OS_P~_OS 45.0 102.6 # SUG(OL) - angle_coeff @angle:OS_SY_F~ 62.0 107.0 # - angle_coeff @angle:OS_SY_OY 62.0 107.0 # - angle_coeff @angle:OS_Si_OS 60. 110.0 # wlj - angle_coeff @angle:OU_U~_OU 150.0 180.0 # J Phys Chem 97, 5685 (1993) - angle_coeff @angle:OY_SY_CA 74. 107.2 # - angle_coeff @angle:OY_SY_CT 74.0 108.9 # - angle_coeff @angle:OY_SY_F~ 62.0 106.2 # wlj 9/19 - angle_coeff @angle:OY_SY_NT 74.0 108.9 # nev, copy from OY-SY-CT rcr HIVRT - angle_coeff @angle:OY_SY_N~ 120.0 107.0 # - angle_coeff @angle:OY_SY_OH 74.0 108.7 # - angle_coeff @angle:OY_SY_OY__1 104.0 123.0 # wlj 9/19 from MeSO2F - angle_coeff @angle:OY_SY_OY__2 104.0 119.0 # - angle_coeff @angle:OY_SZ_CT 74.0 107.0 # - angle_coeff @angle:OY_SZ_DM 10.0 90. # dummy - angle_coeff @angle:O~_C~_Br 75. 119.0 # wlj - angle_coeff @angle:O~_C~_Cl 75. 119.0 # wlj - angle_coeff @angle:O~_C~_HC 35. 123.0 # wlj - angle_coeff @angle:O~_C~_NE 70. 127.5 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:O~_C~_O2 80. 126.0 # adk - angle_coeff @angle:O~_C~_OH 80. 121.0 # RCOOH wlj 2/15/95 - angle_coeff @angle:O~_C~_OS 83. 123.4 # J.Comp.Chem.1990,11,1181 for SKF8 - angle_coeff @angle:O~_C~_O~ 80. 126.0 # COO- terminal residues - angle_coeff @angle:O~_C°_O~ 160. 180. # wlj 1/23 fro CO2 - check - angle_coeff @angle:O~_P~_OH 100.0 108.23 # SUG(OL) - angle_coeff @angle:O~_P~_OS 100.0 108.23 # SUG(OL) - angle_coeff @angle:P~_CA_CA 85. 119.4 # - angle_coeff @angle:P~_OS_P~ 100. 120.5 # - angle_coeff @angle:S=_C~_HC 35. 127.0 # wlj - angle_coeff @angle:SA_CP_C! 63. 121.7 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:SA_CP_C= 70. 121.4 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_CM 70. 121.4 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_CS 70. 111.0 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:SA_CP_CT 70. 121.4 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_CV 70. 111.0 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:SA_CP_CY 70. 121.1 # JT-R 2014/04 cyclopropyl thiophene MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_HA 35. 120.0 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:SA_CP_NT 70. 120.8 # JT-R 2014/04 amino thiophene MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_OH 70. 120.3 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_OS 60. 120.3 # JT-R 2014/04 methoxy thiophene MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_SH 65. 121.6 # JT-R 2014/04 thiophene thiol MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_S~ 65. 121.6 # JT-R 2014/04 thiophene thioethers MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CR_HA 35. 125.0 # wlj 12/07 - angle_coeff @angle:SA_CW_CT 70. 125.0 # wlj 1/09 - angle_coeff @angle:SH_CW_CS 65. 130.0 # JT-R 2014/04 thiol pyrrole MP2/aug-cc-pVTZ was using 70,120.0 wlj - angle_coeff @angle:SH_HS_DM 10.0 109.47 # wlj - angle_coeff @angle:SY_CA_CA 85. 119.4 # - angle_coeff @angle:SY_CT_F~ 50. 109.5 # bhap, copy from CT-CT-F rcr HIVRT - angle_coeff @angle:SY_CT_HC 35.0 109.5 # - angle_coeff @angle:SY_NT_H~ 35.0 115.0 # bhap, adjusted from CT-NT-H rcr HIVRT - angle_coeff @angle:SY_N~_CT 50. 120.0 # - angle_coeff @angle:SY_OH_HO 74.0 110.0 # - angle_coeff @angle:SZ_CT_HC 35.0 109.5 # - angle_coeff @angle:Si_CT_HC 35. 110.9 # wlj fit to expt - angle_coeff @angle:Si_OH_HO 40. 117.0 # wlj - angle_coeff @angle:Si_OS_Si 20. 145.0 # wlj - angle_coeff @angle:S~_CA_CA 85. 119.4 # thioanisole copy from SY-CA-CA rcr HIVRT - angle_coeff @angle:S~_CB_CB 70. 111.0 # wlj - angle_coeff @angle:S~_CM_CM 85. 119.4 # hept, copy from SY-CA-CA rcr HIVRT - angle_coeff @angle:S~_CM_NA 85. 119.4 # hept, copy from SY-CA-CA rcr HIVRT - angle_coeff @angle:S~_CM_N§ 85. 119.4 # hept, copy from SY-CA-CA rcr HIVRT - angle_coeff @angle:S~_CR_CT 70. 125.0 # wlj 1/09 - angle_coeff @angle:S~_CR_NT 70. 120.2 # wlj - angle_coeff @angle:S~_CR_N~ 70. 125.0 # wlj 12/07 - angle_coeff @angle:S~_CW_CS 65. 130.0 # JT-R 2014/04 thiomethyl pyrrole MP2/aug-cc-pVTZ was 70,111.0 wlj - angle_coeff @angle:S~_CW_CV 70. 111.0 # wlj - angle_coeff @angle:S~_CW_HA 35. 125.0 # wlj 12/07 - angle_coeff @angle:S~_CW_N~ 70. 125.0 # wlj 12/07 - angle_coeff @angle:S~_CZ_CZ 140. 180. # wlj 9/06 - angle_coeff @angle:YC_CY_CY 30.0 79.2 # " - angle_coeff @angle:tipH_tipO_tipH 55.00 104.52 # TIP3/4/5P/F H-O-H - angle_coeff @angle:spcH_spcO_spcH 55.00 109.47 # SPC-SPC/E H-O-H - angle_coeff @angle:opcH_opcO_opcH 55.00 103.6 # OPC H-O-H - } # (end of angle_coeffs) - - write_once("Data Angles By Type") { - @angle:C£_C2_CH @atom:*_b*_aC**_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C£_CB_CA @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C£_CB_CC @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCC*_d*_i* - @angle:C£_CB_CD @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCD*_d*_i* - @angle:C£_CB_CN @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCN*_d*_i* - @angle:C£_CC_NA @atom:*_b*_aC**_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:C£_CG_NA @atom:*_b*_aC**_d*_i* @atom:*_b*_aCG*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:C£_CT_CT @atom:*_b*_aC**_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C£_CT_HC @atom:*_b*_aC**_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C2_C£_CB @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:C2_C£_CC @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCC*_d*_i* - @angle:C2_C£_CG @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCG*_d*_i* - @angle:C2_C£_CW @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CB_C£_CG @atom:*_b*_aCB*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCG*_d*_i* - @angle:CB_C£_CT @atom:*_b*_aCB*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CB_C£_CW @atom:*_b*_aCB*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CT_C£_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:HC_C£_CB @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:HC_C£_CW @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:Br_CM_HC @atom:*_b*_aBr*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:Br_CT_Br @atom:*_b*_aBr*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:Br_Si_CT @atom:*_b*_aBr*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:B~_OS_CT @atom:*_b*_aB~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C!_C!_NA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:C!_C!_NC @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:C!_C=_C= @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:C!_C=_HA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:C!_CA_C! @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:C!_CA_HA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:C!_CA_NC @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:C!_CA_OH @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:C!_CB_CB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:C!_CR_NA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:C!_CR_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:C!_CR_OS @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C!_CV_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:C!_CW_NA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:C!_CW_NS @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNS*_d*_i* - @angle:C!_CW_OS @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C!_NA_CW @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:C!_NA_H~ @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:C!_NA_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:C!_NC_DM @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:C!_NC_NC @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:C!_NE_C~ @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:C!_NX_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNX*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:C!_N~_S~ @atom:*_b*_aC!*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:C2_C2_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C2_C2_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C2_C2_CA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C2_C2_CH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C2_C2_CO @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCO*_d*_i* - @angle:C2_C2_F~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:C2_C2_N2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN2*_d*_i* - @angle:C2_C2_N3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN3*_d*_i* - @angle:C2_C2_NT @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:C2_C2_N~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:C2_C2_OH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:C2_C2_OS @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C2_C2_S~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:C2_C7_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C2_C7_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C2_C8_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C2_C8_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C2_C8_CH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C2_CA_CA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C2_CA_CB @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:C2_CA_CD @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCD*_d*_i* - @angle:C2_CC_CF @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCF*_d*_i* - @angle:C2_CC_CG @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCG*_d*_i* - @angle:C2_CC_CV @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:C2_CC_CW @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:C2_CC_NA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:C2_CC_NB @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:C2_CD_CD @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCD*_d*_i* - @angle:C2_CH_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C2_CH_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C2_CH_CA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C2_CH_CH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C2_CH_NT @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:C2_CH_N~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:C2_CH_N§ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:C2_CH_OH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:C2_CH_OS @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C2_CO_OS @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C2_CS_CC @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCC*_d*_i* - @angle:C2_CS_CG @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCG*_d*_i* - 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@angle:C=_CA_NC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:C=_CM_CM @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:C=_CM_C~ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:C=_CM_HA @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:C=_CM_HC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C=_CM_OH @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:C=_CM_OS @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C=_CT_HC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C=_CZ_CZ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:C=_CZ_NZ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:C=_C|_CT @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C=_C|_HC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C=_C~_CT @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C=_C~_HC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C=_C~_O~ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:C=_N~_H~ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CA_Br_DM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CA_Br_XB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aXB*_d*_i* - @angle:CA_C!_C! @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:CA_C!_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CA_C!_CB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:CA_C!_CR @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:CA_C!_CS @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:CA_C!_CU @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCU*_d*_i* - @angle:CA_C!_CV @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:CA_C!_CW @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CA_C!_NC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CA_C!_NE @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNE*_d*_i* - @angle:CA_C2_CH @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:CA_C=_CM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:CA_C=_HC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CA_CA_Br @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:CA_CA_C! @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:CA_CA_C= @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:CA_CA_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CA_CA_CB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:CA_CA_CC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCC*_d*_i* - @angle:CA_CA_CM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:CA_CA_CN @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCN*_d*_i* - @angle:CA_CA_CT @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CA_CA_CW @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CA_CA_CY @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCY*_d*_i* - @angle:CA_CA_CZ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:CA_CA_Cl @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCl*_d*_i* - @angle:CA_CA_C| @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC|*_d*_i* - @angle:CA_CA_DM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CA_CA_F~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:CA_CA_HA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* - 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@angle:CM_C=_C~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:CM_C=_HA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:CM_C=_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CM_C=_N= @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aN=*_d*_i* - @angle:CM_C=_NC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CM_C=_N~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:CM_CA_N2 @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* - @angle:CM_CA_NA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CM_CA_NC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CM_CJ_N§ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:CM_CM_Br @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:CM_CM_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CM_CM_CY @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* - @angle:CM_CM_CZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:CM_CM_Cl @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCl*_d*_i* - @angle:CM_CM_F~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:CM_CM_H4 @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aH4*_d*_i* - @angle:CM_CM_HA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:CM_CM_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CM_CM_NA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CM_CM_N§ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:CM_CM_OH @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CM_CM_OS @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:CM_CT_CA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CM_CT_CM @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:CM_CT_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CM_CT_F~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:CM_CT_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CM_CY_CY @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* - @angle:CM_CY_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CM_CZ_CZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:CM_CZ_NZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:CM_Cl_XC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aXC*_d*_i* - @angle:CM_C~_NA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CM_C~_N~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:CM_C~_O~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:CM_C°_CM @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:CM_C°_O~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC°*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:CM_I~_XI @atom:*_b*_aCM*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aXI*_d*_i* - @angle:CM_NA_H~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CM_NC_CB @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:CM_NZ_NZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:CM_N~_H~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CM_N§_CO @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* - @angle:CM_N§_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CM_N§_H~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CM_OH_HO @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:CM_OS_CA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CN_CA_HA @atom:*_b*_aCN*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:CN_NA_CW @atom:*_b*_aCN*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CN_NA_H~ @atom:*_b*_aCN*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CO_CT_CT @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CO_CT_HC @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CO_CT_OH @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CO_OH_HO @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:CO_OS_CT @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CP_C!_C= @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:CP_C!_CA @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CP_C!_NA @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CP_C!_NC @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CP_CM_HC @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CP_CS_C! @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:CP_CS_HA @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:CP_CT_HC @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CP_NA_H~ @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CP_NT_CT @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CP_NT_H~ @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CP_OH_HO @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:CP_OS_CT @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CP_SA_CP @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* - @angle:CP_SA_NB @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:CP_SH_HS @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aHS*_d*_i* - @angle:CP_S~_CT @atom:*_b*_aCP*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CQ_N2_H~ @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CQ_NC_C! @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:CQ_NC_CQ @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* - @angle:CQ_NC_DM @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CQ_NC_NC @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CQ_N~_H~ @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CR_C!_NA @atom:*_b*_aCR*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CR_C!_NC @atom:*_b*_aCR*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CR_CS_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CR_NA_CT @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CR_NA_H~ @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CR_NA_NB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:CR_NB_CB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:CR_NB_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:CR_NB_CV__1 @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:CR_NB_CV__2 @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:CR_NB_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CR_NB_DM @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CR_NB_NB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:CR_NB_OA @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aOA*_d*_i* - @angle:CR_NB_SA @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aSA*_d*_i* - @angle:CR_NC_CQ @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* - @angle:CR_OA_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:CR_OS_CB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:CR_OS_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:CR_OS_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CR_OS_DM @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CR_SA_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:CR_SA_NB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:CR_SY_CT @atom:*_b*_aCR*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CR_S~_CB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:CR_S~_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CR_S~_DM @atom:*_b*_aCR*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CS_C!_NA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CS_C!_NC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CS_CB_CA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CS_CB_CC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCC*_d*_i* - @angle:CS_CB_CD @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCD*_d*_i* - @angle:CS_CB_CN @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCN*_d*_i* - @angle:CS_CP_C! @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:CS_CP_C= @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:CS_CP_CM @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:CS_CP_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CS_CP_CY @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCY*_d*_i* - @angle:CS_CP_HA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:CS_CP_NT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:CS_CP_OS @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:CS_CP_SH @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSH*_d*_i* - @angle:CS_CP_S~ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:CS_CR_NA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CS_CR_NC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CS_CS_C! @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:CS_CS_CP @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* - @angle:CS_CS_HA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:CS_CT_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CS_CT_HC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CS_CU_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCU*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CS_CW_C! @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:CS_CW_CA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CS_CW_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CS_CW_HA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:CS_CW_NS @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNS*_d*_i* - @angle:CS_CW_NT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:CS_C~_O~ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:CS_NZ_NZ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:CS_N~_H~ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CT_Br_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CT_Br_XB @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aXB*_d*_i* - @angle:CT_C+_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_C+_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CT_C2_NT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:CT_C7_C2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:CT_C7_C3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:CT_C7_CH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:CT_C7_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_C8_C2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:CT_C8_C3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:CT_C8_CH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:CT_C8_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_CA_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CT_CC_CV @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:CT_CC_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CT_CC_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CT_CC_NB @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:CT_CH_NT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:CT_CM_C= @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:CT_CM_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_CM_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CT_CO_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CT_CO_N§ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:CT_CO_OH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CT_CS_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CT_CT_Br @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:CT_CT_C+ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* - @angle:CT_CT_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_CT_CZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:CT_CT_Cl @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* - @angle:CT_CT_F~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:CT_CT_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CT_CT_I~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* - @angle:CT_CT_N2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* - @angle:CT_CT_N3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* - @angle:CT_CT_NC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CT_CT_NE @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* - @angle:CT_CT_NM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNM*_d*_i* - @angle:CT_CT_NO @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNO*_d*_i* - @angle:CT_CT_NT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:CT_CT_NY @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNY*_d*_i* - @angle:CT_CT_N~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:CT_CT_N§ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:CT_CT_OH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CT_CT_OS @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:CT_CT_P+ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP+*_d*_i* - @angle:CT_CT_P~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP~*_d*_i* - @angle:CT_CT_SH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSH*_d*_i* - @angle:CT_CT_SY @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSY*_d*_i* - @angle:CT_CT_SZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSZ*_d*_i* - @angle:CT_CT_Si @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSi*_d*_i* - @angle:CT_CT_S~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:CT_CV_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CT_CW_CV @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:CT_CW_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CT_CW_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CT_CW_OA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOA*_d*_i* - @angle:CT_CX_CX @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aCX*_d*_i* - @angle:CT_CX_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CT_CY_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_CY_O^__1 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* - @angle:CT_CY_O^__2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* - @angle:CT_CZ_CZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:CT_CZ_NZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:CT_Cl_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CT_Cl_XC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aXC*_d*_i* - @angle:CT_C~_Br @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:CT_C~_CA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CT_C~_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_C~_Cl @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCl*_d*_i* - @angle:CT_C~_C~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:CT_C~_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CT_C~_NE @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNE*_d*_i* - @angle:CT_C~_NM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNM*_d*_i* - @angle:CT_C~_N~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:CT_C~_O2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* - @angle:CT_C~_OH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CT_C~_O~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:CT_C~_S= @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aS=*_d*_i* - @angle:CT_F~_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CT_HC_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CT_HC_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CT_I~_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CT_I~_XI @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aXI*_d*_i* - @angle:CT_N2_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_N2_H3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH3*_d*_i* - @angle:CT_N2_H~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CT_N3_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCT*_d*_i* - 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@angle:CY_CY_HC @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CY_CY_NT @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:CY_CY_N^ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN^*_d*_i* - @angle:CY_CY_N~ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:CY_CY_O^ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* - @angle:CY_CY_S~ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:CY_CZ_CZ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:CY_C^_O~ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aC^*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:CY_N^_CT @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CY_N^_C^ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN^*_d*_i* @atom:*_b*_aC^*_d*_i* - @angle:CY_N~_C~ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:CY_N~_H~ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - 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@angle:C|_C=_CT @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C|_C=_HC @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C|_C|_C= @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:C|_C|_CT @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C|_C|_CZ @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:C|_C|_C| @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* - @angle:C|_C|_HC @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C~_C2_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C~_C2_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C~_C2_NT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:C~_C2_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:C~_CA_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C~_CA_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_CA_HA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:C~_CA_NC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:C~_CB_CB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:C~_CB_CW @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:C~_CB_NB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:C~_CB_NC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:C~_CD_CD @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCD*_d*_i* - @angle:C~_CH_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C~_CH_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C~_CH_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C~_CH_NT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:C~_CH_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:C~_CJ_CJ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCJ*_d*_i* - @angle:C~_CM_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C~_CM_CJ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCJ*_d*_i* - @angle:C~_CM_CM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:C~_CM_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_CM_CY @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* - @angle:C~_CM_F~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:C~_CM_HA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:C~_CM_HC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C~_CS_CW @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:C~_CT_Br @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:C~_CT_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C~_CT_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_CT_Cl @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* - @angle:C~_CT_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:C~_CT_F~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:C~_CT_HC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C~_CT_N3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* - @angle:C~_CT_NC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:C~_CT_NE @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* - @angle:C~_CT_NT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:C~_CT_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:C~_CT_OS @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C~_CV_CB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:C~_CV_NB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:C~_CW_CS @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:C~_CW_NA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:C~_CZ_CZ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:C~_CZ_NZ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:C~_C~_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:C~_C~_O~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:C~_N=_C= @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:C~_NA_C! @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:C~_NA_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C~_NA_CM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:C~_NA_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:C~_NA_H~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:C~_NC_C= @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:C~_NC_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C~_NC_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_NE_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:C~_NM_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_NT_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_NZ_NZ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:C~_N~_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C~_N~_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C~_N~_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C~_N~_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C~_N~_CQ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCQ*_d*_i* - @angle:C~_N~_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_N~_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:C~_N~_DM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:C~_N~_H2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH2*_d*_i* - @angle:C~_N~_H~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:C~_N~_OH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:C~_N~_OS @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C~_N~_S~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:C~_N~_Zn @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aZn*_d*_i* - @angle:C~_N§_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C~_N§_CJ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCJ*_d*_i* - @angle:C~_N§_CM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:C~_N§_CO @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* - @angle:C~_N§_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_N§_H~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:C~_OH_HO @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:C~_OS_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C~_OS_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C~_OS_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C~_OS_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C~_OS_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_O~_DM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:C°_CM_CA @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C°_CM_CT @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C°_CM_F~ @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:C°_CM_HC @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:D3_D3_D3 @atom:*_b*_aD3*_d*_i* @atom:*_b*_aD3*_d*_i* @atom:*_b*_aD3*_d*_i* - @angle:D3_D3_DM @atom:*_b*_aD3*_d*_i* @atom:*_b*_aD3*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:D3_DM_D3 @atom:*_b*_aD3*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aD3*_d*_i* - @angle:DM_Br_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_C=_C= @atom:*_b*_aDM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:DM_C=_CM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:DM_C=_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:DM_CM_C= @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:DM_CM_CM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:DM_CM_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:DM_CZ_CA @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:DM_CZ_CZ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:DM_CZ_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:DM_Cl_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_D3_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aD3*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_DM_Br @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:DM_DM_Cl @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCl*_d*_i* - @angle:DM_DM_D3 @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aD3*_d*_i* - @angle:DM_DM_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_DM_F~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:DM_DM_I~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aI~*_d*_i* - @angle:DM_F~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aF~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_HA_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHA*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_HC_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_HC_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:DM_HO_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHO*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_HS_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHS*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_H~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aH~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_H~_NT @atom:*_b*_aDM*_d*_i* @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:DM_I~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_N3_CA @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:DM_N3_CR @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:DM_N3_CT @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:DM_NT_H~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:DM_N~_H~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:DM_OH_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_ON_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aON*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_OS_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_O~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aO~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_SH_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_S~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:F~_CF_F~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCF*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:F~_CM_F~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:F~_CM_HC @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:F~_CT_F~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:F~_C~_CT @atom:*_b*_aF~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:F~_C~_O~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:F~_Si_CT @atom:*_b*_aF~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:H2_N2_H2 @atom:*_b*_aH2*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH2*_d*_i* - @angle:H3_N2_H3 @atom:*_b*_aH3*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH3*_d*_i* - @angle:H3_N3_H3 @atom:*_b*_aH3*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aH3*_d*_i* - @angle:H3_N~_H3 @atom:*_b*_aH3*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH3*_d*_i* - @angle:H4_CW_NA @atom:*_b*_aH4*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:H5_CQ_NC @atom:*_b*_aH5*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:HA_CA_CW @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:HA_CA_DM @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:HA_CA_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HA_CA_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:HA_CK_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HA_CK_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:HA_CK_N§ @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:HA_CM_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HA_CQ_NC @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:HA_CR_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HA_CR_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:HA_CR_OA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOA*_d*_i* - @angle:HA_CS_CU @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCU*_d*_i* - @angle:HA_CU_CS @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCU*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:HA_CV_CW @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:HA_CV_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:HA_CW_C= @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:HA_CW_CA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:HA_CW_CV @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:HA_CW_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HA_CX_CX @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aCX*_d*_i* - @angle:HA_CX_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HC_C=_C! @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:HC_C=_CW @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:HC_CM_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:HC_CM_NA @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HC_CM_N§ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:HC_CO_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:HC_CO_N§ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:HC_CS_CB @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:HC_CS_CW @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:HC_CT_Br @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:HC_CT_C+ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* - @angle:HC_CT_C2 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:HC_CT_CQ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCQ*_d*_i* - @angle:HC_CT_CU @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCU*_d*_i* - @angle:HC_CT_CZ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:HC_CT_Cl @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* - @angle:HC_CT_F~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:HC_CT_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:HC_CT_I~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* - @angle:HC_CT_N2 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* - @angle:HC_CT_N3 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* - @angle:HC_CT_NA @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HC_CT_NC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:HC_CT_NE @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* - @angle:HC_CT_NM @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNM*_d*_i* - @angle:HC_CT_NO @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNO*_d*_i* - @angle:HC_CT_NT @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:HC_CT_NY @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNY*_d*_i* - @angle:HC_CT_NZ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:HC_CT_N~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:HC_CT_N§ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:HC_CT_OH @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:HC_CT_OS @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:HC_CT_P+ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP+*_d*_i* - @angle:HC_CT_P~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP~*_d*_i* - @angle:HC_CT_SH @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSH*_d*_i* - @angle:HC_CT_S~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:HC_CY_CA @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:HC_CY_CP @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCP*_d*_i* - @angle:HC_CY_CT @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:HC_CY_C^ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aC^*_d*_i* - @angle:HC_CY_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:HC_CY_NT @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:HC_CY_N^ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN^*_d*_i* - @angle:HC_CY_N~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:HC_CY_O^__1 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* - @angle:HC_CY_O^__2 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* - @angle:HC_CY_S~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:HC_CZ_CZ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:HC_C~_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:HC_C~_N~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:HC_C~_OH @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:HC_C~_OS @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:HO_OH_DM @atom:*_b*_aHO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:HO_OH_P~ @atom:*_b*_aHO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aP~*_d*_i* - @angle:HO_OH_Zn @atom:*_b*_aHO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aZn*_d*_i* - @angle:HS_SH_HS @atom:*_b*_aHS*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aHS*_d*_i* - @angle:HS_SH_LP @atom:*_b*_aHS*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aLP*_d*_i* - @angle:H~_N2_CR @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:H~_N2_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:H~_N3_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:H~_NE_CT @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:H~_NE_C~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:H~_NT_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:H~_NY_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNY*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:H~_N~_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:H~_N~_OH @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:H~_N~_SY @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aSY*_d*_i* - @angle:H~_Si_CA @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:H~_Si_CT @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:H~_Si_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:H~_Si_OH @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:H~_Si_OS @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:H~_Si_Si @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aSi*_d*_i* - @angle:I~_Si_CT @atom:*_b*_aI~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:LP_N=_C! @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:LP_N=_C= @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:LP_N=_CA @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:LP_N=_CM @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:LP_N=_N= @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aN=*_d*_i* - @angle:LP_NB_CP @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCP*_d*_i* - @angle:LP_NB_CR @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:LP_NB_CU @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCU*_d*_i* - @angle:LP_NB_CV @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:LP_NB_NH @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNH*_d*_i* - @angle:LP_NB_NS @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNS*_d*_i* - @angle:LP_NB_NX @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNX*_d*_i* - @angle:LP_NB_OA @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aOA*_d*_i* - @angle:LP_NB_SA @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aSA*_d*_i* - @angle:LP_NC_C! @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:LP_NC_C= @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:LP_NC_CA @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:LP_NC_CB @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:LP_NC_CM @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:LP_NC_CQ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* - @angle:LP_NC_CT @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:LP_NC_CZ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:LP_NC_C° @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC°*_d*_i* - @angle:LP_NC_H~ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:LP_NC_NC @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:LP_NC_OH @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:LP_NC_OS @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:LP_NC_S~ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:LP_NZ_CZ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:LP_OA_CB @atom:*_b*_aLP*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:LP_OA_CR @atom:*_b*_aLP*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:LP_OA_CW @atom:*_b*_aLP*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:LP_OA_NB @atom:*_b*_aLP*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:LP_SA_CB @atom:*_b*_aLP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:LP_SA_CP @atom:*_b*_aLP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* - @angle:LP_SA_CR @atom:*_b*_aLP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:LP_SA_NB @atom:*_b*_aLP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aNB*_d*_i* - 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@angle:NC_CA_CT @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:NC_CA_CY @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCY*_d*_i* - @angle:NC_CA_Cl @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCl*_d*_i* - @angle:NC_CA_HA @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:NC_CA_NT @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:NC_CA_NY @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNY*_d*_i* - @angle:NC_CA_N~ @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:NC_CA_OH @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:NC_CA_OS @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:NC_CA_SH @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aSH*_d*_i* - @angle:NC_CA_S~ @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:NC_CI_NC @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCI*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:NC_CM_N~ @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:NC_CQ_CT @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:NC_CQ_NC @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:NC_C~_HC__1 @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:NC_C~_HC__2 @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:NC_C~_NA @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:NC_C~_O~ @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:NC_NZ_NZ @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:NE_C~_NE @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNE*_d*_i* - @angle:NM_C~_O~ @atom:*_b*_aNM*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:NO_ON_DM @atom:*_b*_aNO*_d*_i* @atom:*_b*_aON*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:NS_CT_HC @atom:*_b*_aNS*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:NS_CW_HA @atom:*_b*_aNS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:NT_CT_S~ @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:NT_C~_CT @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:NT_C~_CW @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:NT_C~_O~ @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:NT_NT_H~ @atom:*_b*_aNT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:NT_SY_CT @atom:*_b*_aNT*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:NX_C!_CA @atom:*_b*_aNX*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:NX_C!_NA @atom:*_b*_aNX*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:NX_C!_NC @atom:*_b*_aNX*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:NX_CW_CS @atom:*_b*_aNX*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:NX_CW_HA @atom:*_b*_aNX*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:NY_CA_NY @atom:*_b*_aNY*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNY*_d*_i* - @angle:NZ_CZ_DM @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:N^_CT_CT @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:N^_CT_C~ @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:N^_CT_HC @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:N^_CY_S~ @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:N^_C^_CY @atom:*_b*_aN^*_d*_i* @atom:*_b*_aC^*_d*_i* @atom:*_b*_aCY*_d*_i* - @angle:N^_C^_O~ @atom:*_b*_aN^*_d*_i* @atom:*_b*_aC^*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:N~_C=_NA @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:N~_C=_NC @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:N~_CA_HA @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:N~_CQ_NC @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:N~_CT_C2 @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:N~_CT_OS @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:N~_CY_C^ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aC^*_d*_i* - @angle:N~_C~_N~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:N~_C~_O~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:N~_C~_S= @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aS=*_d*_i* - @angle:N~_OH_HO @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:N~_OS_CB @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:N~_SY_CA @atom:*_b*_aN~*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:N~_SY_CT @atom:*_b*_aN~*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:N~_Zn_N~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aZn*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:N~_Zn_O~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aZn*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:N§_CB_NC @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:N§_CE_NB @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCE*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:N§_CH_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:N§_CK_H5 @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aH5*_d*_i* - @angle:N§_CK_NB @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:N§_CM_CT @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:N§_CM_H4 @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aH4*_d*_i* - @angle:N§_CM_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:N§_CO_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:N§_CT_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:N§_C~_NA @atom:*_b*_aN§*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:N§_C~_NC @atom:*_b*_aN§*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:N§_C~_O~ @atom:*_b*_aN§*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:O2_C~_O2 @atom:*_b*_aO2*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* - @angle:O2_P~_O2 @atom:*_b*_aO2*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aO2*_d*_i* - @angle:O2_P~_OH @atom:*_b*_aO2*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:O2_P~_OS @atom:*_b*_aO2*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:OA_CW_C= @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:OA_CW_CM @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:OA_CW_CS @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:OA_CW_HA @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:OA_CW_NT @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:OA_CW_OH @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:OA_CW_OS @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:OA_CW_SH @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aSH*_d*_i* - @angle:OA_CW_S~ @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:OH_CO_HC @atom:*_b*_aOH*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:OH_CP_CS @atom:*_b*_aOH*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:OH_CW_CS @atom:*_b*_aOH*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:OH_HO_DM @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:OH_P~_OH @atom:*_b*_aOH*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:OH_P~_OS @atom:*_b*_aOH*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:OH_SY_CA @atom:*_b*_aOH*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:OH_SY_CT @atom:*_b*_aOH*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:ON_NO_ON @atom:*_b*_aON*_d*_i* @atom:*_b*_aNO*_d*_i* @atom:*_b*_aON*_d*_i* - @angle:ON_N~_ON @atom:*_b*_aON*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aON*_d*_i* - @angle:OS_B~_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aB~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:OS_CB_CB @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:OS_CM_HC @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:OS_CO_CT @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:OS_CO_HC @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:OS_CO_OH @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:OS_CO_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:OS_CW_C= @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:OS_CW_CS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:OS_C~_CA @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:OS_C~_CT @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:OS_C~_N~ @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:OS_P~_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:OS_SY_F~ @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:OS_SY_OY @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOY*_d*_i* - @angle:OS_Si_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:OU_U~_OU @atom:*_b*_aOU*_d*_i* @atom:*_b*_aU~*_d*_i* @atom:*_b*_aOU*_d*_i* - @angle:OY_SY_CA @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:OY_SY_CT @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:OY_SY_F~ @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:OY_SY_NT @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:OY_SY_N~ @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:OY_SY_OH @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:OY_SY_OY__1 @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOY*_d*_i* - @angle:OY_SY_OY__2 @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOY*_d*_i* - @angle:OY_SZ_CT @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSZ*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:OY_SZ_DM @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSZ*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:O~_C~_Br @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:O~_C~_Cl @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCl*_d*_i* - @angle:O~_C~_HC @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:O~_C~_NE @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNE*_d*_i* - @angle:O~_C~_O2 @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* - @angle:O~_C~_OH @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:O~_C~_OS @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:O~_C~_O~ @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:O~_C°_O~ @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC°*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:O~_P~_OH @atom:*_b*_aO~*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:O~_P~_OS @atom:*_b*_aO~*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:P~_CA_CA @atom:*_b*_aP~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:P~_OS_P~ @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aP~*_d*_i* - @angle:S=_C~_HC @atom:*_b*_aS=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:SA_CP_C! @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:SA_CP_C= @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:SA_CP_CM @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:SA_CP_CS @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:SA_CP_CT @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:SA_CP_CV @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:SA_CP_CY @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCY*_d*_i* - @angle:SA_CP_HA @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:SA_CP_NT @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:SA_CP_OH @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:SA_CP_OS @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:SA_CP_SH @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSH*_d*_i* - @angle:SA_CP_S~ @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:SA_CR_HA @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:SA_CW_CT @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:SH_CW_CS @atom:*_b*_aSH*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:SH_HS_DM @atom:*_b*_aSH*_d*_i* @atom:*_b*_aHS*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:SY_CA_CA @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:SY_CT_F~ @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:SY_CT_HC @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:SY_NT_H~ @atom:*_b*_aSY*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:SY_N~_CT @atom:*_b*_aSY*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:SY_OH_HO @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:SZ_CT_HC @atom:*_b*_aSZ*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:Si_CT_HC @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:Si_OH_HO @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:Si_OS_Si @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSi*_d*_i* - @angle:S~_CA_CA @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:S~_CB_CB @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:S~_CM_CM @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:S~_CM_NA @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:S~_CM_N§ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:S~_CR_CT @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:S~_CR_NT @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:S~_CR_N~ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:S~_CW_CS @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:S~_CW_CV @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:S~_CW_HA @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:S~_CW_N~ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:S~_CZ_CZ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:YC_CY_CY @atom:*_b*_aYC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* - @angle:tipH_tipO_tipH @atom:*_b*_atipH*_d*_i* @atom:*_b*_atipO*_d*_i* @atom:*_b*_atipH*_d*_i* - @angle:spcH_spcO_spcH @atom:*_b*_aspcH*_d*_i* @atom:*_b*_aspcO*_d*_i* @atom:*_b*_aspcH*_d*_i* - @angle:opcH_opcO_opcH @atom:*_b*_aopcH*_d*_i* @atom:*_b*_aopcO*_d*_i* @atom:*_b*_aopcH*_d*_i* - } # (end of angles by type) - - - # ----------- Dihedral Interactions: ------------ - # https://docs.lammps.org/dihedral_opls.html - # Syntax: - # dihedral_coeff DihedralTypeName parameters... - - - write_once("In Settings") { - dihedral_coeff @dihedral:€€_€€_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide - dihedral_coeff @dihedral:€€_C£_CB_€€ 0.0 3.35 0.0 0.0 # - dihedral_coeff @dihedral:€€_C£_CW_€€ 0.0 13.05 0.0 0.0 # - dihedral_coeff @dihedral:€€_C€_Br_XB 0.000 0.000 0.000 0.0 # halogen bond - dihedral_coeff @dihedral:€€_C€_Cl_XC 0.000 0.000 0.000 0.0 # halogen bond - dihedral_coeff @dihedral:€€_C€_I~_XI 0.000 0.000 0.000 0.0 # halogen bond - dihedral_coeff @dihedral:€€_CA_CA_€€ 0.0 7.250 0.0 0.0 # in aromatic ring - dihedral_coeff @dihedral:€€_CA_CB_€€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:€€_CB_CB_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_CB_CN_€€ 0.0 6.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CB_CS_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_CK_NA_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CK_NB_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CK_NC_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CM_CM_€€ 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:€€_CM_CS_€€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:€€_CM_CU_€€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:€€_CM_CW_€€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:€€_CR_CS_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_CR_NA_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CR_NB_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CR_NC_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CS_CW_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_CS_C~_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_CW_CV_€€ 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:€€_CW_CW_€€ 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:€€_CW_NA_€€__1 0.0 2.80 0.0 0.0 # - dihedral_coeff @dihedral:€€_CW_NA_€€__2 0.0 3.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CW_NB_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CY_CY_€€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:€€_CY_C^_€€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:€€_CY_N^_€€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:€€_CY_S~_€€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:€€_CZ_CZ_€€ 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:€€_C|_C|_€€ 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:€€_C~_CB_€€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:€€_NA_CB_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_NA_CN_€€ 0.0 3.05 0.0 0.0 # - dihedral_coeff @dihedral:€€_NA_CR_€€ 0.0 4.65 0.0 0.0 # - dihedral_coeff @dihedral:€€_NA_CW_€€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:€€_NA_NB_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_NB_CB_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_NB_CR_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_NB_CU_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_NB_CV_€€ 0.0 4.80 0.0 0.0 # - dihedral_coeff @dihedral:€€_NB_NB_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_NC_CA_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_NC_CB_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_NC_CQ_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_NC_CR_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_N~_CB_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_N~_CQ_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_N~_CS_€€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:€€_N~_CU_€€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:€€_N~_CW_€€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:€€_Zn_N~_€€ 0.000 0.000 0.000 0.0 # JACS 113, 8262 (91) - dihedral_coeff @dihedral:€€_Zn_O~_€€ 0.000 0.000 0.000 0.0 # JACS 113, 8262 (91) - dihedral_coeff @dihedral:€€_CA_CZ_NZ 0.0 0.0 0.0 0.0 # nitriles - dihedral_coeff @dihedral:€€_CA_N2_H~ 0.0 2.133 0.0 0.0 # aniline-like - dihedral_coeff @dihedral:€€_CA_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles - dihedral_coeff @dihedral:€€_CA_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide - dihedral_coeff @dihedral:€€_CQ_N2_H~ 0.0 2.133 0.0 0.0 # aniline-like - dihedral_coeff @dihedral:€€_CT_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:€€_CT_CZ_NZ 0.0 0.0 0.0 0.0 # nitriles - dihedral_coeff @dihedral:€€_CT_C~_O~ 0.000 0.000 0.000 0.0 # peptides - dihedral_coeff @dihedral:€€_CT_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles - dihedral_coeff @dihedral:€€_CT_SY_N~ 0.0 0.0 0.0 0.0 # sulfonamide - dihedral_coeff @dihedral:€€_CT_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide - dihedral_coeff @dihedral:€€_C|_CZ_NZ 0.0 0.0 0.0 0.0 # nitriles - dihedral_coeff @dihedral:€€_N~_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide - dihedral_coeff @dihedral:€T_CT_C~_O2 0.000 0.820 0.000 0.0 # carboxylate ?=C,N - dihedral_coeff @dihedral:€T_CT_C~_O~ 0.000 0.820 0.000 0.0 # carboxylate ?=C,N - dihedral_coeff @dihedral:C£_CT_CT_C~ -1.697 -0.456 0.585 0.0 # - dihedral_coeff @dihedral:C€_CA_CB_C€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:C€_CA_CB_N€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:C€_CB_CB_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_CS_CW_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_CS_CW_H€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_CS_CW_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_CT_NA_C€ 0.000 0.000 0.000 0.0 # heterocycles - dihedral_coeff @dihedral:C€_CT_N§_C€ 0.000 0.000 0.000 0.0 # heterocycles - dihedral_coeff @dihedral:C€_CW_CV_C€ 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:C€_CW_CW_C€ 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:C€_NA_CB_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_NA_CB_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_NA_CW_C€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:C€_NA_CW_H€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:C€_NB_CB_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_NC_CA_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_NC_CB_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_NC_CB_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_NC_CQ_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_N^_CT_C€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:C€_N~_CQ_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:H€_CT_NA_C€ 0.000 0.000 0.000 0.0 # heterocycles - dihedral_coeff @dihedral:H€_CT_N§_C€ 0.000 0.000 0.000 0.0 # heterocycles - dihedral_coeff @dihedral:H€_CW_CW_C€ 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:N€_CA_CA_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:N€_CA_CB_C€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:N€_CA_CB_N€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:N€_CB_CB_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:N€_CB_CB_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:N€_CR_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:N€_CR_CW_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:N€_CR_NA_C€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:N€_CR_NB_C€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:N€_CW_CW_N€ 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:N€_C~_CB_C€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:N€_C~_CB_N€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:N€_NA_CW_C€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:N€_NA_CW_H€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:O€_CA_CA_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:O€_CA_CA_O€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:S€_CA_CA_S€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_CA_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol - dihedral_coeff @dihedral:C€_CW_CV_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:C€_CW_CW_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:C€_NA_CT_CT__1 1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:C€_NA_CT_CT__2 0.00 -0.576 0.0 0.0 # Ping added for .. - dihedral_coeff @dihedral:C€_NA_CT_OS__1 1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:C€_NA_CT_OS__2 0.00 -1.876 0.0 0.0 # Ping added for chi in nucleoside - dihedral_coeff @dihedral:C€_NC_CQ_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_N^_CT_HC 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:C€_N~_CQ_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_N§_CT_CT 1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:C€_N§_CT_OS 1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:H€_CW_CW_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:N€_CA_N2_H~ 0.000 3.80 0.0 0.0 # aniline-like - dihedral_coeff @dihedral:N€_CA_NT_H~ 0.000 3.80 0.0 0.0 # aniline-like - dihedral_coeff @dihedral:N€_CA_SH_HS 0.850 2.660 0.000 0.0 # 2-thiopyridine, JT-R 2014/04 AA/CM1A - dihedral_coeff @dihedral:N€_CR_SA_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:N€_CT_OS_CT -0.50 -1.50 1.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:N€_CW_CW_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:O€_CB_CS_NC 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:O€_CT_CA_CA 0.000 0.000 0.000 0.0 # benzyl alcohols & ethers - dihedral_coeff @dihedral:CT_CT_C£_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_C£_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CT_CT_C£_CB 0.000 0.000 0.000 0.0 # 3-ethylindole - dihedral_coeff @dihedral:CT_CT_C£_CW -0.714 0.000 0.000 0.0 # 3-ethylindole - dihedral_coeff @dihedral:HC_CT_C£_CB 0.000 0.000 0.000 0.0 # 3-methylindole - dihedral_coeff @dihedral:HC_CT_C£_CW 0.000 0.000 -0.480 0.0 # 3-methylindole - dihedral_coeff @dihedral:CA_CA_N~_€€ 0.0 2.100 0.0 0.0 # N-phenylamide - dihedral_coeff @dihedral:CT_CT_CK_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CT_CT_CQ_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CT_CT_CR_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CT_CT_CS_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CT_CT_CU_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CT_CT_CV_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CT_CT_CW_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CY_CY_N^_€€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:Cl_CT_CS_€€ 0.000 -0.400 0.000 0.0 # chloromethyl aromatic - dihedral_coeff @dihedral:Cl_CT_CW_€€ 0.000 -0.400 0.000 0.0 # chloromethyl aromatic - dihedral_coeff @dihedral:F~_CT_CS_€€ 0.000 0.450 0.000 0.0 # fluoromethyl aromatic - dihedral_coeff @dihedral:F~_CT_CW_€€ 0.000 0.450 0.000 0.0 # fluoromethyl aromatic - dihedral_coeff @dihedral:HA_CR_NA_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:HA_CR_NB_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:HA_CU_CW_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_CU_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HC_CT_CK_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CP_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CQ_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CR_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CS_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CU_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CV_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CW_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:H~_NA_CB_€€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:H~_NA_CR_€€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:H~_NA_CW_€€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:H~_N~_CQ_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:H~_N~_CT_€€ 0.000 0.000 0.000 0.0 # peptides - dihedral_coeff @dihedral:LP_NB_CR_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NB_CV_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NB_NA_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:N~_CY_CY_€€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:C~_CT_CT_C£ -0.506 0.975 0.000 0.0 # Chi-1' Trp OPLS-AA/M - dihedral_coeff @dihedral:HC_CT_CT_C£ 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:N~_CT_CT_C£ -0.588 1.020 0.665 0.0 # Chi-1 Trp OPLS-AA/M - dihedral_coeff @dihedral:C!_C!_CB_O€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C2_C2_C2_O€ -2.500 1.250 3.100 0.0 # UA etherol with scl14 = 2,2 - dihedral_coeff @dihedral:C2_CH_C2_O€ -2.500 1.250 3.100 0.0 # UA etherol with scl14 = 2,2 - dihedral_coeff @dihedral:C3_C2_C2_O€ -2.500 1.250 3.100 0.0 # UA etherol with scl14 = 2,2 - dihedral_coeff @dihedral:C=_CM_CT_O€ 0.500 0.0 0.0 0.0 # allyl alcohols, ethers - dihedral_coeff @dihedral:CA_C!_CM_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CU_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CU_N€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CV_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CW_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_CA_CA_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_O€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_S€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CO_O€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CA_CA_CT_N€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CA_CA_CT_O€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CM_C=_CT_O€ 0.500 0.0 0.0 0.0 # allyl alcohols, ethers - dihedral_coeff @dihedral:CM_CM_CT_O€ 0.500 0.0 0.0 0.0 # allyl alcohols, ethers - dihedral_coeff @dihedral:CS_CS_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CT_C=_C~_O€ 0.900 0.230 -0.505 0.0 # 2-Me-1,3-butadiene-like - dihedral_coeff @dihedral:CT_CA_CA_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CT_CA_CA_O€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CT_CA_CA_S€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CT_CM_CT_O€ 1.3 -0.50 0.0 0.0 # alcohols, ethers AA - dihedral_coeff @dihedral:CT_CM_C~_O€ 0.900 0.230 -0.505 0.0 # 2-Me-1,3-butadiene-like - dihedral_coeff @dihedral:CT_CT_CC_N€ 2.366 -0.262 0.505 0.0 # " - dihedral_coeff @dihedral:CT_CT_CO_O€ 1.3 -0.50 0.0 0.0 # alcohols, ethers OPLS/2020 - dihedral_coeff @dihedral:CT_CT_CT_O€__1 1.3 -0.50 0.0 0.0 # alcohols, ethers OPLS/2020 - dihedral_coeff @dihedral:CT_CT_CT_O€__2 -1.336 0.0 0.0 0.0 # hexopyranoses - dihedral_coeff @dihedral:CT_C~_NC_O€ 0.0 14.0 0.0 0.0 # oxime - dihedral_coeff @dihedral:CT_OS_CT_O€ -0.521 -2.018 1.996 0.0 # acetals AA (Sugars:see 150-155) - dihedral_coeff @dihedral:CW_CV_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CW_CV_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CZ_CM_CM_C€ 0.0 14.0 0.0 0.0 # enyne - dihedral_coeff @dihedral:C~_CT_CT_S€ -3.323 0.529 0.000 0.0 # Chi-1 for Cys OPLS-AA/M - dihedral_coeff @dihedral:HA_C=_C=_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_O€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_S€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CM_C!_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CS_CW_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CS_CW_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_CV_C€ 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:HC_CM_CT_O€ 0.0 0.0 0.300 0.0 # alcohols, ethers AA - dihedral_coeff @dihedral:HC_CT_CC_N€ 0.000 0.000 0.419 0.0 # HID, HIE, HIP, 5-ethylimidazole - dihedral_coeff @dihedral:HC_CT_OS_C€ 0.0 0.0 0.76 0.0 # ethers AA - dihedral_coeff @dihedral:HC_CY_N^_C€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:HC_C~_NC_O€ 0.0 14.0 0.0 0.0 # oxime - dihedral_coeff @dihedral:NA_CS_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NA_CS_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NB_CV_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NB_CV_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NC_C!_CU_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NC_C!_CU_N€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NC_CA_CB_O€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NC_CS_CS_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:N~_CT_CT_S€ 2.055 0.529 0.544 0.0 # Chi-1 for Cys OPLS-AA/M - dihedral_coeff @dihedral:O2_P~_OS_C€ 0.0 0.0 0.562 0.0 # MeOPO3 (2-) mll - dihedral_coeff @dihedral:OS_CS_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:OS_CS_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:O~_C~_CB_C€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:O~_C~_CB_N€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:O~_C~_CR_N€ 0.000 0.000 0.000 0.0 # heterocycles - dihedral_coeff @dihedral:O~_C~_CR_O€ 0.000 0.000 0.000 0.0 # heterocycles - dihedral_coeff @dihedral:C!_C!_CA_NC 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C!_C!_CM_C~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C!_C!_NC_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C!_C!_N~_C~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C!_CA_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C!_CA_CA_NC 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C2_C2_C2_Br -2.000 0.500 3.250 0.0 # UA bromoalkane " " " - dihedral_coeff @dihedral:C2_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:C2_C2_C2_F~ -2.000 0.700 3.000 0.0 # UA fluoroalkane " " " - dihedral_coeff @dihedral:C2_C2_OH_HO 0.300 0.000 1.300 0.0 # Alcohols with scl14 = 2,2 - dihedral_coeff @dihedral:C2_CH_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:C2_CH_OH_HO 0.300 0.000 0.500 0.0 # Alcohols with scl14 = 2,2 - dihedral_coeff @dihedral:C2_CT_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:C2_CT_OH_HO 0.0 0.0 0.200 0.0 # Alcohols with scl14 = 2,2 - dihedral_coeff @dihedral:C3_C2_C2_Br -2.000 0.500 3.250 0.0 # UA bromoalkane " " " - dihedral_coeff @dihedral:C3_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:C3_C2_C2_C3 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:C3_C2_C2_F~ -2.000 0.700 3.000 0.0 # UA fluoroalkane " " " - dihedral_coeff @dihedral:C3_C2_OH_HO 0.300 0.000 1.300 0.0 # Alcohols with scl14 = 2,2 - dihedral_coeff @dihedral:C3_C2_OS_C2 -7.4 3.0 1.8 0.0 # UA ether with scl14 = 2,2 - dihedral_coeff @dihedral:C3_C2_OS_C3 -8.4 3.0 1.8 0.0 # UA ether with scl14 = 2,2 - dihedral_coeff @dihedral:C3_CH_OH_HO 0.300 0.000 0.500 0.0 # Alcohols with scl14 = 2,2 - dihedral_coeff @dihedral:C3_CT_OH_HO 0.0 0.0 0.200 0.0 # Alcohols with scl14 = 2,2 - dihedral_coeff @dihedral:C=_C!_C!_NC 0.0 2.01 0.0 0.0 # biaryl_22 - dihedral_coeff @dihedral:C=_C!_CP_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C=_C!_CP_S~ 0.0 1.33 0.0 0.0 # biaryl_26 - dihedral_coeff @dihedral:C=_C!_CR_NA 0.0 2.0 0.0 0.0 # biaryl_29 - dihedral_coeff @dihedral:C=_C!_CR_NB 0.0 1.59 0.0 0.0 # biaryl_29 - dihedral_coeff @dihedral:C=_C!_CS_CP 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C=_C!_CS_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C=_C!_CS_CW 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C=_C!_CW_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C=_C!_CW_NA 0.0 2.0 0.0 0.0 # biaryl_27 - dihedral_coeff @dihedral:C=_C!_CW_NS 0.0 3.01 0.0 0.22 # biaryl_28 keep V4 - dihedral_coeff @dihedral:C=_C!_CW_OS 0.0 1.73 0.0 0.0 # biaryl_25 - dihedral_coeff @dihedral:C=_C!_NX_CW 0.0 1.47 0.0 -0.07 # biaryl_30 - dihedral_coeff @dihedral:C=_C=_CT_CT 0.346 0.405 -0.904 0.0 # alkenes - guess - dihedral_coeff @dihedral:C=_CA_CA_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C=_CA_CA_CT 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C=_CA_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C=_CM_CT_CT 0.346 0.405 -0.904 0.0 # alkenes - dihedral_coeff @dihedral:C=_CM_OS_CT -3.5 3.0 0.0 0.0 # vinyl ether - dihedral_coeff @dihedral:C=_CT_OH_HO -0.9 0.0 0.0 0.0 # allyl alcohols - dihedral_coeff @dihedral:C=_C|_C|_C= 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:C=_N=_C~_CT 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C=_N=_C~_HC 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_C!_C!_CA 0.0 1.65 0.0 -0.05 # biaryl_1 CCSD-compromise (sue, m - dihedral_coeff @dihedral:CA_C!_C!_NA 0.0 1.6 0.0 -0.18 # biaryl_21 keep V4 - dihedral_coeff @dihedral:CA_C!_C!_NC 0.0 2.01 0.0 0.0 # biaryl_3 - dihedral_coeff @dihedral:CA_C!_CA_NC 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_C!_CP_CS 0.0 1.49 0.0 0.0 # biaryl_5 - dihedral_coeff @dihedral:CA_C!_CP_S~ 0.0 1.33 0.0 0.0 # biaryl_7 - dihedral_coeff @dihedral:CA_C!_CR_NA 0.0 2.0 0.0 0.0 # biaryl_9 - dihedral_coeff @dihedral:CA_C!_CR_NB 0.0 1.59 0.0 0.0 # biaryl_10 - dihedral_coeff @dihedral:CA_C!_CR_OA 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CR_SA 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CS_CP 0.0 1.49 0.0 0.0 # biaryl_5 - dihedral_coeff @dihedral:CA_C!_CS_CS 0.0 1.49 0.0 0.0 # biaryl_3,4 - dihedral_coeff @dihedral:CA_C!_CS_CW 0.0 1.49 0.0 0.0 # biaryl_4 - dihedral_coeff @dihedral:CA_C!_CU_NB 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CV_NB__1 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CV_NB__2 0.0 1.59 0.0 0.0 # 4-phenyltriazole - dihedral_coeff @dihedral:CA_C!_CW_CS 0.0 1.49 0.0 0.0 # biaryl_5 - dihedral_coeff @dihedral:CA_C!_CW_NA__1 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CW_NA__2 0.0 2.0 0.0 0.0 # biaryl_7 - dihedral_coeff @dihedral:CA_C!_CW_NS 0.0 3.01 0.0 0.22 # biaryl_8 keep V4 - dihedral_coeff @dihedral:CA_C!_CW_OS 0.0 1.73 0.0 0.0 # biaryl_6 - dihedral_coeff @dihedral:CA_C!_CW_SA 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_C~_CA 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_NA_CW 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_NA_NB 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_NC_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_C!_NX_CW 0.0 1.47 0.0 -0.07 # biaryl_10 - dihedral_coeff @dihedral:CA_C!_NX_NB 0.0 1.76 0.0 0.0 # biaryl_11 - dihedral_coeff @dihedral:CA_C!_N~_CM 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_N~_C~__1 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_N~_C~__2 0.0 1.76 0.0 0.23 # biaryl_62 - dihedral_coeff @dihedral:CA_C=_CM_CT 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CA_C=_CM_HC 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CA_CA_Br_XB 0.000 0.000 0.000 0.0 # halogen bond - dihedral_coeff @dihedral:CA_CA_C!_C! 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_C!_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_C!_NC 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_C=_HC 0.0 0.0 0.0 0.0 # styrene - generic - JT-R remove V3 - - dihedral_coeff @dihedral:CA_CA_CA_Br 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_C! 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_CM 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_CY 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_Cl 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_F~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_I~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CB_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CB_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CM_HC 0.0 0.0 0.0 0.0 # styrene - generic - JT-R remove V3 - - dihedral_coeff @dihedral:CA_CA_CT_Br 0.0 0.0 0.400 0.0 # alkyl bromide - dihedral_coeff @dihedral:CA_CA_CT_N~ 0.0 1.1 2.59 0.47 # VHL_compounds - dihedral_coeff @dihedral:CA_CA_CT_P~ 0.0 0.0 0.00 0.0 # phosphonates - dihedral_coeff @dihedral:CA_CA_Cl_XC 0.000 0.000 0.000 0.0 # halogen bond - dihedral_coeff @dihedral:CA_CA_C|_HC 0.0 0.0 -0.372 0.0 # triene - generic - dihedral_coeff @dihedral:CA_CA_C~_CT 0.0 0.2 0.0 0.0 # aryl ketone - dihedral_coeff @dihedral:CA_CA_C~_HC 0.0 0.2 0.0 0.0 # aryl aldehyde - dihedral_coeff @dihedral:CA_CA_C~_N~ 0.000 1.100 0.0 0.0 # aryl amides - dihedral_coeff @dihedral:CA_CA_C~_OH 0.0 2.100 0.0 0.0 # aryl acid, ester - dihedral_coeff @dihedral:CA_CA_C~_OS 0.0 2.100 0.0 0.0 # aryl acid, ester - dihedral_coeff @dihedral:CA_CA_C~_O~ 0.0 2.100 0.0 0.0 # aryl carbonyl - dihedral_coeff @dihedral:CA_CA_I~_XI 0.000 0.000 0.000 0.0 # halogen bond - dihedral_coeff @dihedral:CA_CA_N2_H~ 0.0 2.133 0.0 0.0 # aniline JT-R 2014/04 fit AA to MP2/au - dihedral_coeff @dihedral:CA_CA_NO_ON 0.0 1.15 0.0 0.0 # nitrobenzene - dihedral_coeff @dihedral:CA_CA_NT_CQ 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:CA_CA_NT_CR 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:CA_CA_NT_CT 0.0 3.880 0.0 0.15 # substituted-aniline JT-R 2014/04 AA/C - dihedral_coeff @dihedral:CA_CA_NT_CW 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:CA_CA_NT_H~ 0.0 2.133 0.0 0.0 # aniline JT-R 2014/04 fit AA to MP2/au - dihedral_coeff @dihedral:CA_CA_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles - dihedral_coeff @dihedral:CA_CA_N~_CQ 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:CA_CA_N~_CR 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:CA_CA_N~_CT 0.0 2.100 0.0 0.0 # N-phenylamide - dihedral_coeff @dihedral:CA_CA_N~_CW 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:CA_CA_N~_C~ 0.0 2.100 0.0 0.0 # N-phenylamide - dihedral_coeff @dihedral:CA_CA_N~_H~ 0.0 2.100 0.0 0.0 # N-phenylamide - dihedral_coeff @dihedral:CA_CA_OS_C~ 0.0 2.500 0.0 0.0 # phenyl acetate - dihedral_coeff @dihedral:CA_CA_OS_P~ 0.0 2.990 0.00 0.0 # PhOPO3 (2-) mll - dihedral_coeff @dihedral:CA_CA_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol JT-R 2014/04 AA/CM1A f - dihedral_coeff @dihedral:CA_CA_SY_CT 0.0 -0.9 0.0 0.0 # sulfone 10/00 B3LYP PhSO2Me - dihedral_coeff @dihedral:CA_CA_SY_N~ 1.656 -0.768 -0.117 0.0 # sulfonamide - dihedral_coeff @dihedral:CA_CA_Si_H~ 0.000 0.000 0.260 0.0 # silane - dihedral_coeff @dihedral:CA_CB_CA_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CB_CB_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CA_CT_CT_C~ -1.697 -0.456 0.585 0.0 # aldehyde & ketone & acyl halide - dihedral_coeff @dihedral:CA_CT_CT_N3 1.000 0.0 0.0 0.0 # phenethylammonium - JACS 119,12292(97 - dihedral_coeff @dihedral:CA_CT_CT_NT -0.800 0.0 0.0 0.0 # phenethylamines - fit " - dihedral_coeff @dihedral:CA_CT_C~_O~ 0.000 0.546 0.000 0.0 # RCOOH acid - dihedral_coeff @dihedral:CA_CT_OH_HO 0.75 0.0 0.0 0.0 # benzyl alcohols OPLS/2020 - dihedral_coeff @dihedral:CA_CT_P~_O2 0.0 0.0 0.00 0.0 # phosphonates - dihedral_coeff @dihedral:CA_CT_P~_OS 2.25 0.0 0.00 0.0 # phosphonates - dihedral_coeff @dihedral:CA_CY_CY_CM 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:CA_CY_CY_CT 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:CA_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:CA_C|_C|_C= 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:CA_C|_C|_CA 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:CA_C|_C|_CT 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:CA_C|_C|_HC 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:CA_C~_N~_CA 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CA_C~_N~_CS 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CA_C~_N~_CW 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CA_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides - dihedral_coeff @dihedral:CA_C~_OH_HO 4.000 5.000 0.00 0.0 # benzoic acids - dihedral_coeff @dihedral:CA_C~_OS_CT 4.000 5.000 0.00 0.0 # benzoic esters - dihedral_coeff @dihedral:CA_NC_CA_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_NC_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_NC_NC_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_NC_NC_CT 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_NM_CT_HC 0.000 0.000 0.000 0.0 # " - dihedral_coeff @dihedral:CA_N~_CT_HC 0.000 0.000 0.000 0.0 # " - dihedral_coeff @dihedral:CA_OS_CA_CA 3.25 2.16 1.28 0.36 # biaryl_ether_1 - dihedral_coeff @dihedral:CA_SY_CM_CM 0.500 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:CA_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:CA_SY_OH_HO 2.0 0.0 0.0 0.0 # sulfonic acid 7/08 B3LYP - dihedral_coeff @dihedral:CB_CA_CB_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CB_CA_N2_H~ 0.0 2.133 0.0 0.0 # aniline-like - dihedral_coeff @dihedral:CB_CB_CB_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CB_CB_CB_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CB_SY_CM_CM 0.500 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:CB_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:CF_CF_CF_CF 6.622 0.948 -1.388 -2.118 # perfluoroalkane JPC 105, 4118 (2001) - dihedral_coeff @dihedral:CF_CF_CF_F~ 0.300 0.0 0.400 0.0 # perfluoroalkane JPC 105, 4118 (2001) - dihedral_coeff @dihedral:CH_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:CH_C2_C2_CH -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:CH_C2_OH_HO 0.300 0.000 1.300 0.0 # Alcohols with scl14 = 2,2 - dihedral_coeff @dihedral:CK_NA_CT_CT__1 2.756 -0.872 -3.680 0.0 # Ping added,nucleoside - dihedral_coeff @dihedral:CK_NA_CT_CT__2 -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CK_NA_CT_OS -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CK_N§_CT_CT -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CK_N§_CT_OS__1 3.132 -1.491 2.744 0.0 # Ping added,nucleoside - dihedral_coeff @dihedral:CK_N§_CT_OS__2 -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CM_C=_C=_CM 1.423 4.055 0.858 0.0 # diene C=C-C=C - dihedral_coeff @dihedral:CM_C=_C=_CT 0.0 0.0 -0.372 0.0 # diene - generic - dihedral_coeff @dihedral:CM_C=_C=_HC 0.0 0.0 -0.372 0.0 # diene - generic - dihedral_coeff @dihedral:CM_C=_CA_CA 0.0 3.431 0.0 0.0 # styrene JT-R 2014/04 to MP2/aug-ccpVT - dihedral_coeff @dihedral:CM_C=_CA_NC 0.797 4.193 -0.564 -0.282 # vinylpyridine - JT-R 2014/04 fit AA t - dihedral_coeff @dihedral:CM_C=_C|_CT 0.0 0.0 -0.372 0.0 # triene - generic - dihedral_coeff @dihedral:CM_C=_C|_HC 0.0 0.0 -0.372 0.0 # triene - generic - dihedral_coeff @dihedral:CM_C=_C~_OH 3.2 -3.0 0.0 0.0 # acrylic acid - dihedral_coeff @dihedral:CM_C=_C~_O~ 2.5 6.0 0.0 0.0 # acrolein - dihedral_coeff @dihedral:CM_CA_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CM_CM_CA_CA 0.0 3.431 0.0 0.0 # styrene JT-R 2014/04 fit to MP2/aug-c - dihedral_coeff @dihedral:CM_CM_CA_NC 0.797 4.193 -0.564 -0.282 # vinylpyridine - JT-R 2014/04 fit AA t - dihedral_coeff @dihedral:CM_CM_CP_SA -2.0 4.2 -0.35 0.0 # 2-vinyl thiophenes JT-R 2014/04 fit A - dihedral_coeff @dihedral:CM_CM_CT_CT 0.346 0.405 -0.904 0.0 # alkenes - dihedral_coeff @dihedral:CM_CM_CT_F~ 0.500 0.0 0.0 0.0 # allyl CF3 - dihedral_coeff @dihedral:CM_CM_CW_CS 0.0 3.431 0.0 0.0 # vinyl pyrrole JT-R 2014/04 - dihedral_coeff @dihedral:CM_CM_CW_NA -0.70 3.60 0.0 0.0 # JT-R 2014/04 fit AA/CM1A to MP2/aug- - dihedral_coeff @dihedral:CM_CM_CW_OA 0.0 3.2 -1.3 0.0 # 2-vinylfuran JT-R 2014/04 fit AA/CM1A - dihedral_coeff @dihedral:CM_CM_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:CM_CM_C~_NM 2.000 0.000 0.0 0.0 # tertiary amide - dihedral_coeff @dihedral:CM_CM_C~_N~ 2.000 0.000 0.0 0.0 # vinyl amides - dihedral_coeff @dihedral:CM_CM_C~_OH 3.2 -3.0 0.0 0.0 # acrylic acid-like - dihedral_coeff @dihedral:CM_CM_C~_O~ 2.5 6.0 0.0 0.0 # acrolein-like - dihedral_coeff @dihedral:CM_CM_OS_CA -3.5 5.0 0.0 0.0 # phenyl vinyl ether wlj 1/19 - dihedral_coeff @dihedral:CM_CM_OS_CT -3.5 3.0 0.0 0.0 # vinyl ether - dihedral_coeff @dihedral:CM_CT_OH_HO -0.9 0.0 0.0 0.0 # allyl alcohols - dihedral_coeff @dihedral:CM_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:CM_CZ_CZ_HC 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:CM_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides - dihedral_coeff @dihedral:CP_CS_CS_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:CQ_N~_CT_CA 0.000 0.000 0.000 0.0 # - dihedral_coeff @dihedral:CQ_N~_CT_CT 0.000 0.000 0.000 0.0 # - dihedral_coeff @dihedral:CR_NA_CT_CT -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CR_NA_CT_C~ 3.42 0.2 -2.51 0.0 # VHL_5 - dihedral_coeff @dihedral:CR_NA_CT_OS -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CR_NB_CU_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CR_NB_CV_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CR_NB_CV_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CR_N§_CT_CT -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CR_N§_CT_OS -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CR_SA_CW_CV 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CS_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:CS_CP_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol - dihedral_coeff @dihedral:CS_CS_C!_NA 2.75 1.21 1.09 0.0 # biaryl_23,24 - dihedral_coeff @dihedral:CS_CS_C~_N~ 0.000 1.100 0.0 0.0 # aryl amides 6/8/06 - dihedral_coeff @dihedral:CS_CS_C~_O~ 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 - dihedral_coeff @dihedral:CS_CS_C~_S= 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 - dihedral_coeff @dihedral:CS_CW_C!_NA 2.75 1.21 1.09 0.0 # biaryl_25-27 - dihedral_coeff @dihedral:CS_CW_CT_CT 0.000 0.000 0.000 0.0 # aromatics JT-R 2014/04 added to pre - dihedral_coeff @dihedral:CS_CW_CT_C~ 0.08 -0.16 -0.33 0.43 # VHL_2 - dihedral_coeff @dihedral:CS_CW_C~_CW 0.000 1.500 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:CS_CW_C~_O~ 0.750 1.500 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:CS_CW_NS_CW 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:CS_CW_NT_CT 0.0 3.880 0.0 0.15 # substituted-aniline JT-R 2014/04 copy - dihedral_coeff @dihedral:CS_CW_NT_H~ 0.0 2.133 0.0 0.0 # aniline-like 2014/04 JT-R copy for 2- - dihedral_coeff @dihedral:CS_CW_OA_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CS_CW_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol - dihedral_coeff @dihedral:CS_C~_N~_CA 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CS_C~_N~_CS 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CS_C~_N~_CW 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CS_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides 6/8/06 - dihedral_coeff @dihedral:CT_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:CT_C=_C=_CM 0.900 0.230 -0.505 0.0 # 2-Me-1,3-butadiene - dihedral_coeff @dihedral:CT_C=_C=_CT 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:CT_C=_C=_HC 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:CT_C=_C|_CT 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:CT_CA_CA_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CT_CA_CA_CT 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CT_CM_C=_C= 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CT_CM_C=_CT 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CT_CM_C=_HC 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CT_CM_CA_CA 0.205 -0.531 0.000 0.0 # 1-methylstyrene - dihedral_coeff @dihedral:CT_CM_CM_CT 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CT_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CT_CM_CM_OH 0.0 14.0 0.0 0.0 # vinyl alcohol - dihedral_coeff @dihedral:CT_CM_CM_OS 0.0 14.0 0.0 0.0 # vinyl ether - dihedral_coeff @dihedral:CT_CM_CT_CT 2.817 -0.169 0.543 0.0 # alkenes - dihedral_coeff @dihedral:CT_CM_C°_CM 0.0 0.0 0.0 0.0 # allenes - dihedral_coeff @dihedral:CT_CP_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:CT_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:CT_CT_C+_CT 0.0 -1.0 0.00 0.0 # carbocation - dihedral_coeff @dihedral:CT_CT_C+_HC 0.0 -1.0 0.00 0.0 # carbocation - dihedral_coeff @dihedral:CT_CT_CA_CA 0.000 0.150 0.000 0.0 # ethyl benzene - dihedral_coeff @dihedral:CT_CT_CA_NC 0.0 0.0 0.418 0.183 # 2-ethylpyridine JT-R 2014/04 fit AA t - dihedral_coeff @dihedral:CT_CT_CQ_NC 0.0 0.5 -0.5 0.0 # diazine - dihedral_coeff @dihedral:CT_CT_CT_Br 0.0 0.0 0.400 0.0 # alkyl bromide - dihedral_coeff @dihedral:CT_CT_CT_CA 0.000 0.000 0.000 0.0 # alkyl benzenes - dihedral_coeff @dihedral:CT_CT_CT_CO 0.850 -0.200 0.200 0.0 # hydrocarbon OPLS/2020 - dihedral_coeff @dihedral:CT_CT_CT_CT__1 0.850 -0.200 0.200 0.0 # hydrocarbon OPLS/2020 - dihedral_coeff @dihedral:CT_CT_CT_CT__2 1.100 -0.200 0.200 0.0 # butane only OPLS/2020 - dihedral_coeff @dihedral:CT_CT_CT_CZ 0.000 -0.650 0.0 0.0 # alkyne, nitrile - dihedral_coeff @dihedral:CT_CT_CT_Cl 0.0 0.0 0.400 0.0 # alkyl chloride - dihedral_coeff @dihedral:CT_CT_CT_C~__1 -3.185 -0.825 0.493 0.0 # carboxylate ion - dihedral_coeff @dihedral:CT_CT_CT_C~__2 -1.697 -0.456 0.585 0.0 # aldehyde & ketone & acyl halide - dihedral_coeff @dihedral:CT_CT_CT_C~__3 -1.267 0.479 -0.486 0.0 # Chi-2 Gln OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_CT_C~__4 -0.885 1.025 -1.293 0.0 # Chi-2 Glu OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_CT_F~ 0.300 -0.4 0.400 0.0 # alkyl fluoride - dihedral_coeff @dihedral:CT_CT_CT_I~ 0.0 0.0 0.400 0.0 # alkyl iodide - dihedral_coeff @dihedral:CT_CT_CT_N3 2.732 -0.229 0.485 0.0 # ammonium ion all-atom - dihedral_coeff @dihedral:CT_CT_CT_NT 2.392 -0.674 0.550 0.0 # amine all-atom - dihedral_coeff @dihedral:CT_CT_CT_OH__1 2.0 -0.20 0.0 0.0 # alcohols OPLS/2020 - dihedral_coeff @dihedral:CT_CT_CT_OH__2 -1.552 0.0 0.000 0.0 # polyols AA - dihedral_coeff @dihedral:CT_CT_CT_OS 1.3 -0.50 0.0 0.0 # ethers OPLS/2020 - dihedral_coeff @dihedral:CT_CT_CT_SH 1.262 -0.198 0.465 0.0 # thiol all-atom (mod 11/99) - dihedral_coeff @dihedral:CT_CT_CT_SY 1.262 -0.198 0.465 0.0 # (mod 11/99) - dihedral_coeff @dihedral:CT_CT_CT_Si 0.400 0.000 0.200 0.0 # silane 1-silabutane - dihedral_coeff @dihedral:CT_CT_CT_S~ -1.565 -0.009 -0.450 0.0 # sulfide all-atom, Met OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_CW_NA 1.244 0.000 0.167 0.0 # 2-alkyl pyrrole - JT-R 2014/04 AA/CM1 - dihedral_coeff @dihedral:CT_CT_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:CT_CT_C~_Br 0.0 0.0 0.0 0.0 # acyl halide - dihedral_coeff @dihedral:CT_CT_C~_CT 1.454 -0.144 -0.775 0.0 # ketone - dihedral_coeff @dihedral:CT_CT_C~_Cl 0.0 0.0 0.0 0.0 # acyl halide - dihedral_coeff @dihedral:CT_CT_C~_F~ 0.0 0.0 0.0 0.0 # acyl halide - dihedral_coeff @dihedral:CT_CT_C~_HC 0.0 0.0 0.0 0.0 # aldehyde - dihedral_coeff @dihedral:CT_CT_C~_N~__1 1.779 0.419 -0.110 0.0 # Psi' peptides AA/M - dihedral_coeff @dihedral:CT_CT_C~_N~__2 2.844 -0.361 -0.325 0.0 # propanamide OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_C~_N~__3 3.260 0.440 0.600 0.0 # lastl (psi) torsion for beta-3-peptid - dihedral_coeff @dihedral:CT_CT_C~_N~__4 5.029 0.719 2.240 0.0 # Psi' Pro OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_C~_N~__5 1.494 -0.511 0.125 0.0 # Chi-2 Asn OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_C~_O2 0.000 1.000 1.350 0.0 # Chi-2 Asp OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_C~_OH__1 1.000 0.546 0.450 0.0 # RCOOH acid - dihedral_coeff @dihedral:CT_CT_C~_OH__2 0.0 1.412 0.00 0.0 # dicarboxylic acid - dihedral_coeff @dihedral:CT_CT_C~_OS 0.000 0.000 -0.5530 0.0 # esters - dihedral_coeff @dihedral:CT_CT_C~_O~__1 0.000 0.000 0.000 0.0 # peptides - dihedral_coeff @dihedral:CT_CT_C~_O~__2 0.406 1.304 0.139 0.0 # propanamide OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_C~_O~__3 0.000 0.546 0.000 0.0 # RCOOH acid - dihedral_coeff @dihedral:CT_CT_C~_O~__4 -0.750 -0.550 -0.250 0.0 # dicarboxylic acid - dihedral_coeff @dihedral:CT_CT_C~_O~__5 -0.277 1.228 -0.694 0.0 # aldehyde & ketone & acyl halide - dihedral_coeff @dihedral:CT_CT_C~_O~__6 -1.000 -1.900 -0.900 0.0 # 1,2-diacid monoanion - dihedral_coeff @dihedral:CT_CT_C~_O~__7 1.656 1.304 0.439 0.0 # Chi-2' Asn OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_N2_CA 1.829 0.243 -0.498 0.0 # ethylguanidinium ion - dihedral_coeff @dihedral:CT_CT_N2_H3 -0.190 -0.417 0.418 0.0 # guanidinium - dihedral_coeff @dihedral:CT_CT_N2_H~ -0.190 -0.417 0.418 0.0 # guanidinium - dihedral_coeff @dihedral:CT_CT_N3_CT 1.4379 -0.1238 0.2639 0.0 # 2ary ammonium - dihedral_coeff @dihedral:CT_CT_N3_H~ 0.000 0.000 0.347 0.0 # ammonium ion all-atom - dihedral_coeff @dihedral:CT_CT_NC_NZ 0.0 0.0 0.0 0.0 # azides - dihedral_coeff @dihedral:CT_CT_NM_CT 2.859 2.058 -11.266 0.0 # - dihedral_coeff @dihedral:CT_CT_NO_ON 0.0 0.40 0.0 0.0 # nitroethane - dihedral_coeff @dihedral:CT_CT_NT_H~__1 -0.190 -0.417 0.418 0.0 # amine all-atom See 197. - dihedral_coeff @dihedral:CT_CT_NT_H~__2 0.000 4.000 0.000 0.0 # azetidine - 4 membered cyclic amines - dihedral_coeff @dihedral:CT_CT_NT_H~__3 0.200 -0.417 0.418 0.0 # pyrrolidine 5 membered cyclic amines - dihedral_coeff @dihedral:CT_CT_NT_H~__4 0.819 -0.417 0.418 0.0 # cyclic amines - dihedral_coeff @dihedral:CT_CT_NT_H~__5 1.522 -0.417 0.418 0.0 # cyclic 1,4-diamines - dihedral_coeff @dihedral:CT_CT_N~_CT 2.859 2.058 -11.266 0.0 # " chi4 CG-CD-N-CA - dihedral_coeff @dihedral:CT_CT_N~_SY 2.929 -2.533 0.497 0.0 # sulfonamide - dihedral_coeff @dihedral:CT_CT_OH_HO__1 -0.5 0.2 0.3 0.0 # alcohols OPLS/2020 - dihedral_coeff @dihedral:CT_CT_OH_HO__2 2.674 -2.883 1.026 0.0 # hexopyranoses - dihedral_coeff @dihedral:CT_CT_OS_C~ -1.220 -0.126 0.4220 0.0 # esters - dihedral_coeff @dihedral:CT_CT_OS_P~ -1.42 -0.62 0.1 0.0 # methyl ethyl phosphate - dihedral_coeff @dihedral:CT_CT_P+_CT 1.000 -0.500 0.500 0.0 # " - dihedral_coeff @dihedral:CT_CT_SH_HS -0.759 -0.282 0.680 0.0 # thiol all-atom (mod 11/99) - dihedral_coeff @dihedral:CT_CT_SY_CT 0.0 0.0 0.0 0.0 # sulfone - dihedral_coeff @dihedral:CT_CT_SY_OY 0.0 0.0 0.0 0.0 # sulfone - dihedral_coeff @dihedral:CT_CT_Si_CT 0.800 0.000 0.200 0.0 # silane 2-silabutane - dihedral_coeff @dihedral:CT_CT_Si_H~ 0.000 0.000 0.260 0.0 # silane 1-silapropane - dihedral_coeff @dihedral:CT_CT_S~_CT 0.925 -0.576 0.677 0.0 # sulfide all-atom - dihedral_coeff @dihedral:CT_CT_S~_S~ 1.941 -0.836 0.935 0.0 # disulfide all-atom - dihedral_coeff @dihedral:CT_CW_OA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans - dihedral_coeff @dihedral:CT_CY_CM_CM 0.000 0.500 0.000 0.0 # vinylcyclopropane 6/23 - dihedral_coeff @dihedral:CT_CY_CY_CT 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:CT_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:CT_CZ_CZ_CM 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:CT_CZ_CZ_CT 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:CT_CZ_CZ_C| 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:CT_C|_C=_CT 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:CT_C|_C=_HC 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:CT_C|_CA_CA 0.205 -0.531 0.000 0.0 # 1-methylstyrene - dihedral_coeff @dihedral:CT_C|_C|_C= 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:CT_C|_C|_CT 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:CT_C~_C=_CM 0.8 -3.0 0.0 0.0 # methyl vinyl ketone - dihedral_coeff @dihedral:CT_C~_C~_CT 0.700 -1.500 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:CT_C~_NC_CT 0.0 14.0 0.0 0.0 # imine - dihedral_coeff @dihedral:CT_C~_NM_CT 0.000 4.900 0.000 0.0 # tert. amides 2/29/04 - dihedral_coeff @dihedral:CT_C~_N~_CA 2.300 6.089 0.000 0.0 # - dihedral_coeff @dihedral:CT_C~_N~_CT 2.300 6.089 0.000 0.0 # amides - V1 changed to 2.3 - dihedral_coeff @dihedral:CT_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides - dihedral_coeff @dihedral:CT_C~_N~_OH 4.542 6.603 1.045 0.0 # hydroxamic acids - dihedral_coeff @dihedral:CT_C~_OH_HO__1 1.500 5.500 0.00 0.0 # carboxylic acid - aliphatic - dihedral_coeff @dihedral:CT_C~_OH_HO__2 3.200 4.900 0.000 0.0 # 1,2-diacid monoanion - dihedral_coeff @dihedral:CT_C~_OS_CA 1.500 5.000 0.000 0.0 # phenyl acetate - dihedral_coeff @dihedral:CT_C~_OS_CT 4.669 5.124 0.0000 0.0 # esters - dihedral_coeff @dihedral:CT_N2_CA_N2 0.000 7.936 0.000 0.0 # methylguanidinium ion - dihedral_coeff @dihedral:CT_N2_CT_HC 0.000 0.000 0.000 0.0 # tert. amide - dihedral_coeff @dihedral:CT_N3_CA_CA 0.000 0.000 0.000 0.0 # anilinium ion - dihedral_coeff @dihedral:CT_NC_NC_CT 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CT_NC_NZ_NZ 0.0 0.0 0.0 0.0 # azides - dihedral_coeff @dihedral:CT_NM_CT_CT 4.753 -0.734 0.00 0.0 # - dihedral_coeff @dihedral:CT_NM_CT_C~ -1.737 1.251 -3.501 0.0 # - dihedral_coeff @dihedral:CT_NM_CT_HC 0.000 0.000 0.000 0.0 # tert. amide - dihedral_coeff @dihedral:CT_NS_CW_C! 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:CT_NS_CW_CS 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:CT_NT_CP_SA -1.10 0.12 0.0 0.6 # 2-amino thiophenes JT-R 2014/04 fit A - dihedral_coeff @dihedral:CT_NT_CT_CT__1 0.416 -0.128 0.695 0.0 # amine (repeated here so taken first b - dihedral_coeff @dihedral:CT_NT_CT_CT__2 1.536 -0.128 0.695 0.0 # exocyclic amines - dihedral_coeff @dihedral:CT_NT_CT_CT__3 1.464 -0.128 0.695 0.0 # exocyclic 1,4-diamines - dihedral_coeff @dihedral:CT_NT_CT_CT__4 0.416 -0.128 0.695 0.0 # amine all-atom - dihedral_coeff @dihedral:CT_NT_NT_CT 0.0 0.0 0.3 0.0 # generic hydrazines - dihedral_coeff @dihedral:CT_NT_NT_H~ 0.0 0.0 0.3 0.0 # generic - dihedral_coeff @dihedral:CT_NT_OH_HO 0.0 0.0 0.3 0.0 # generic - dihedral_coeff @dihedral:CT_NT_OS_CT 0.0 0.0 0.3 0.0 # generic hydroxylamines - dihedral_coeff @dihedral:CT_NY_CA_NC 0.000 3.651 0.000 0.0 # neutral arg - dihedral_coeff @dihedral:CT_N~_CT_CT 4.753 -0.734 0.00 0.0 # " CD-N-CA-CB JT-R 2/10/97 - dihedral_coeff @dihedral:CT_N~_CT_C~ -1.737 1.251 -3.501 0.0 # Proline phi CD-N-CA-C (fit to AM1) - dihedral_coeff @dihedral:CT_N~_CT_HC 0.000 0.000 0.000 0.0 # tert. amide - dihedral_coeff @dihedral:CT_N~_SY_CA 2.074 -2.966 2.473 0.0 # sulfonamide - dihedral_coeff @dihedral:CT_OS_CA_CA 0.0 3.37 0.0 0.30 # anisole JT-R 2014/04 fit to MP2/aug-c - dihedral_coeff @dihedral:CT_OS_CA_NC 0.0 4.7 0.0 0.0 # 2-methoxypyridine JT-R 2014/04 fit C - dihedral_coeff @dihedral:CT_OS_CM_CT 0.250 -0.25 0.500 0.0 # ethers AA OPLS/2020 - dihedral_coeff @dihedral:CT_OS_CO_CT 0.250 -0.25 0.500 0.0 # ethers AA OPLS/2020 - dihedral_coeff @dihedral:CT_OS_CO_OH -0.375 -1.358 0.004 0.0 # hexopyranoses - dihedral_coeff @dihedral:CT_OS_CO_OS -0.375 -1.358 0.004 0.0 # hexopyranoses - dihedral_coeff @dihedral:CT_OS_CP_SA 0.61 0.0 0.5 0.0 # 2-methoxy thiophenes JT-R 2014/04 fit - dihedral_coeff @dihedral:CT_OS_CQ_NC 0.0 5.2 0.0 0.0 # diazine - dihedral_coeff @dihedral:CT_OS_CT_CT 0.250 -0.25 0.500 0.0 # ethers AA OPLS/2020 - dihedral_coeff @dihedral:CT_OS_CW_CS 0.0 3.37 0.0 0.30 # - JT-R 2014/04 added for 2-MeOPyrrol - dihedral_coeff @dihedral:CT_OS_CW_NA 1.165 0.285 0.0 0.0 # 2-MeOPyrrole JT-R 2014/04 fit AA/CM1A - dihedral_coeff @dihedral:CT_P~_OS_CT 3.5 -3.3 1.50 0.0 # phosphonates - dihedral_coeff @dihedral:CT_SY_CM_CM 0.500 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:CT_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:CT_SY_OH_HO -0.75 0.0 0.0 0.0 # sulfonic acid 7/08 B3LYP - dihedral_coeff @dihedral:CT_Si_CT_HC 0.000 0.000 0.180 0.0 # silane 2-silapropane - dihedral_coeff @dihedral:CT_Si_OH_HO 0.000 0.000 0.180 0.0 # tentative - dihedral_coeff @dihedral:CT_Si_OS_CT 1.000 0.000 0.000 0.0 # tentative - dihedral_coeff @dihedral:CT_Si_Si_CT 1.000 -0.200 0.000 0.0 # disilane - dihedral_coeff @dihedral:CT_Si_Si_H~ 0.000 0.000 0.100 0.0 # disilane - dihedral_coeff @dihedral:CT_S~_CA_CA 0.000 2.151 0.000 0.295 # thioanisole JT-R 2014/04 fit AA,CM1A - dihedral_coeff @dihedral:CT_S~_CA_NC 1.51 4.0 0.7 0.0 # 2-thiomethylpyridine JT-R 2014/04 fit - dihedral_coeff @dihedral:CT_S~_CP_SA 0.33 -2.30 0.275 0.0 # 2-thiol thiophenes JT-R 2014/04 fit A - dihedral_coeff @dihedral:CT_S~_CQ_NC 0.0 4.8 0.0 0.0 # diazine - dihedral_coeff @dihedral:CT_S~_CW_CS 0.000 2.660 0.000 0.326 # copy for methylthiopyrrole JT-R - dihedral_coeff @dihedral:CT_S~_CW_NA 0.556 -3.865 0.0 0.0 # 2-thiomethoxypyrrole JT-R 2014/04 fit - dihedral_coeff @dihedral:CT_S~_S~_CT 0.000 -7.414 1.705 0.0 # disulfide all-atom - dihedral_coeff @dihedral:CU_CW_OA_CR 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CU_CW_SA_CR 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CW_CS_C!_NA 1.5 1.5 0.87 0.0 # biaryl_23 - dihedral_coeff @dihedral:CW_CS_CB_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CW_CS_CS_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans - dihedral_coeff @dihedral:CW_CS_C~_N~ 0.000 1.100 0.0 0.0 # aryl amides 6/8/06 - dihedral_coeff @dihedral:CW_CS_C~_O~ 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 - dihedral_coeff @dihedral:CW_CS_C~_S= 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 - dihedral_coeff @dihedral:CW_CU_C!_CA -0.400 -0.300 0.500 0.0 # biaryl 4-pyridyltriazole djc 3/15 - dihedral_coeff @dihedral:CW_CV_CT_C~ 0.000 0.000 0.000 0.0 # VHL_3 - dihedral_coeff @dihedral:CW_CW_N~_C~ 0.0 3.0 0.0 0.0 # - dihedral_coeff @dihedral:CW_C~_N~_CA 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CW_C~_N~_CS 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CW_C~_N~_CW 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CW_NA_CT_C~ 1.82 -0.78 -1.92 0.0 # VHL_5 - dihedral_coeff @dihedral:CW_NA_CW_C! 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:CW_NA_CW_CS 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:CW_NX_C!_NA 0.0 1.28 0.65 -0.23 # biaryl_30 - dihedral_coeff @dihedral:CW_OA_CR_NB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CW_OA_CW_OS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2MeOFuran - dihedral_coeff @dihedral:CW_OA_CW_S~ 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2MeOFuran - dihedral_coeff @dihedral:CW_SA_CR_NB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CY_CA_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CY_CW_OA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans - dihedral_coeff @dihedral:CY_CY_CA_CA 0.0 1.9 0.0 0.0 # cyclopropylbenzene 2014/04 JT-R fit - dihedral_coeff @dihedral:CY_CY_CA_NC -0.7 4.30 1.1 0.0 # cyclopropylpyridine JT-R 2014/04 fit - dihedral_coeff @dihedral:CY_CY_CM_CM 1.000 2.000 1.000 0.0 # vinylcyclopropane 6/23 - dihedral_coeff @dihedral:CY_CY_CW_CS 0.0 1.9 0.0 0.0 # cyclopropylpyrrole 2014/04 JT-R fit - dihedral_coeff @dihedral:CY_CY_CW_OA -0.129 -0.71 2.18 0.0 # 2-cyclopropylfuran JT-R 2014/04 fit A - dihedral_coeff @dihedral:CY_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:CY_CY_C^_N^ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:CY_CY_C^_O~ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:CY_CY_N~_H~ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:CY_C^_N^_CA 2.300 6.089 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:CY_C^_N^_CT 2.300 6.089 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:CY_C^_N^_CY 2.300 6.089 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:CY_C^_N^_H~ 0.000 4.900 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:CY_N~_CT_CT 2.300 6.089 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:CZ_CM_CM_CT 0.0 14.0 0.0 0.0 # enyne - dihedral_coeff @dihedral:CZ_CM_CM_HC 0.0 14.0 0.0 0.0 # enyne - dihedral_coeff @dihedral:CZ_CZ_CM_CT 0.000 0.000 0.000 0.0 # enynes - dihedral_coeff @dihedral:CZ_CZ_CM_HC 0.000 0.000 0.000 0.0 # enynes - dihedral_coeff @dihedral:C^_CY_N~_H~ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:Cl_CM_CM_Cl -1.6 14.0 0.0 0.0 # chloroalkene - dihedral_coeff @dihedral:Cl_CM_CM_HC 0.0 14.0 0.0 0.0 # chloroalkene - dihedral_coeff @dihedral:Cl_CT_CA_CA 0.000 -0.400 0.000 0.0 # chloromethyl benzene - Theochem 418(1 - dihedral_coeff @dihedral:Cl_CT_CT_Cl -0.25 0.0 0.000 0.0 # dichloride - dihedral_coeff @dihedral:Cl_CT_C~_N~ 0.650 0.000 0.000 0.0 # 2-chloroamide wlj fit to 6-31G* - dihedral_coeff @dihedral:Cl_CT_C~_O~ -0.650 0.000 0.000 0.0 # 2-chloroamide wlj fit to 6-31G* - dihedral_coeff @dihedral:C|_C!_C!_NC 0.0 2.01 0.0 0.0 # biaryl_22 - dihedral_coeff @dihedral:C|_C!_CP_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C|_C!_CP_S~ 0.0 1.33 0.0 0.0 # biaryl_26 - dihedral_coeff @dihedral:C|_C!_CR_NA 0.0 2.0 0.0 0.0 # biaryl_29 - dihedral_coeff @dihedral:C|_C!_CR_NB 0.0 1.59 0.0 0.0 # biaryl_29 - dihedral_coeff @dihedral:C|_C!_CS_CP 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C|_C!_CS_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C|_C!_CS_CW 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C|_C!_CW_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C|_C!_CW_NA 0.0 2.0 0.0 0.0 # biaryl_27 - dihedral_coeff @dihedral:C|_C!_CW_NS 0.0 3.01 0.0 0.22 # biaryl_28 keep V4 - dihedral_coeff @dihedral:C|_C!_CW_OS 0.0 1.73 0.0 0.0 # biaryl_25 - dihedral_coeff @dihedral:C|_C!_NX_CW 0.0 1.47 0.0 -0.07 # biaryl_30 - dihedral_coeff @dihedral:C|_C=_CM_CT 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:C|_C=_CM_HC 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:C|_CA_CA_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C|_CA_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C|_C|_C=_CM 1.423 4.055 0.858 0.0 # triene C=C-C=C - dihedral_coeff @dihedral:C|_C|_C=_CT 0.0 0.0 -0.372 0.0 # triene - generic - dihedral_coeff @dihedral:C|_C|_C=_HC 0.0 0.0 -0.372 0.0 # triene - generic - dihedral_coeff @dihedral:C|_C|_CA_CA 1.241 3.353 -0.286 0.0 # stilbene - dihedral_coeff @dihedral:C|_C|_CT_CT 0.346 0.405 -0.904 0.0 # alkenes - dihedral_coeff @dihedral:C|_C|_C|_C= 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:C|_C|_C|_CA 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:C|_C|_C|_CT 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:C|_C|_C|_C| 1.423 4.055 0.858 0.0 # polyene C=C-C=C - dihedral_coeff @dihedral:C|_C|_C|_HC 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:C|_C|_C~_OH 3.2 -3.0 0.0 0.0 # acrylic acid-like - dihedral_coeff @dihedral:C|_C|_C~_O~ 2.5 6.0 0.0 0.0 # acrolein-like - dihedral_coeff @dihedral:C~_C=_C=_C~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C~_C=_CM_N~ 0.0 14.0 0.0 0.0 # conj. amide - dihedral_coeff @dihedral:C~_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:C~_CM_CM_N~ 0.0 14.0 0.0 0.0 # conj. amide - dihedral_coeff @dihedral:C~_CT_CT_CA -1.406 1.777 0.000 0.0 # Chi-1' Phe, Tyr OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__1 -2.060 -0.313 0.315 0.0 # butanamide - dihedral_coeff @dihedral:C~_CT_CT_CT__2 -1.751 1.606 0.000 0.0 # Chi-1' Leu OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__3 2.994 0.252 0.300 0.0 # Chi-1 Val,Ile OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__4 -1.422 1.068 0.000 0.0 # Chi-1' Val,Ile OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__5 -0.911 0.699 0.000 0.0 # Chi-1' Met OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__6 -1.764 0.700 0.000 0.0 # Chi-1' Glu OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__7 -2.538 0.911 0.000 0.0 # Chi-1' Gln,Glh,Lys,Lyn,Arn OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__8 -1.971 0.770 0.000 0.0 # Chi-1' Arg OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__9 -4.16 -0.76 0.96 0.16 # alkyl_hydantoin - dihedral_coeff @dihedral:C~_CT_CT_CV -1.282 1.645 -0.017 0.0 # Chi-1' Hie OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CW -1.282 1.645 -0.017 0.0 # Chi-1' Hie OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CX -1.708 1.516 -0.502 0.0 # Chi-1' Hip OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_C~__1 -0.550 0.000 1.000 0.0 # dicarboxylic acid - dihedral_coeff @dihedral:C~_CT_CT_C~__2 0.800 0.000 0.900 0.0 # 1,2-diacid monoanion - dihedral_coeff @dihedral:C~_CT_CT_C~__3 1.543 0.696 0.000 0.0 # Chi-1' Asp,Ash OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_C~__4 0.598 1.558 0.255 0.0 # Chi-1' Asn OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_HC 0.0 0.0 0.074 0.0 # dicarboxylic acid - dihedral_coeff @dihedral:C~_CT_CT_OH -5.793 0.405 0.000 0.0 # Chi-1 for Ser & Thr OPLS-AA/M - dihedral_coeff @dihedral:C~_C~_CT_HC 0.000 0.000 0.085 0.0 # dicarbonyls " - dihedral_coeff @dihedral:C~_C~_N~_CT 0.400 4.900 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:C~_C~_OH_HO 3.000 5.500 0.00 0.0 # oxalic acid, etc. - dihedral_coeff @dihedral:C~_N=_C=_CM 0.000 1.300 2.200 0.0 # azadiene fit to Wiberg MP3 - dihedral_coeff @dihedral:C~_NC_OH_HO 3.0 3.0 0.0 0.0 # oxime B3LYP/6-31G* - dihedral_coeff @dihedral:C~_NC_OS_CT 3.0 3.0 0.0 0.0 # oxime 11/00 - dihedral_coeff @dihedral:C~_NM_CT_CT -1.396 -0.427 0.000 0.0 # tertiary amide - dihedral_coeff @dihedral:C~_NM_CT_HC 0.000 0.000 -0.139 0.0 # tertiary amide - dihedral_coeff @dihedral:C~_N~_CT_CT__1 -0.682 0.130 0.338 0.0 # Phi' peptides AA/M - dihedral_coeff @dihedral:C~_N~_CT_CT__2 -1.396 -0.427 0.000 0.0 # N-ethylformamide - dihedral_coeff @dihedral:C~_N~_CT_CT__3 1.130 -1.420 0.440 0.0 # first (theta) torsion for beta-3-pept - dihedral_coeff @dihedral:C~_N~_CT_C~ -2.511 0.210 -0.200 0.0 # Phi peptides AA/M - dihedral_coeff @dihedral:C~_N~_CT_HC__1 0.0 0.0 0.0 0.0 # Phi" peptides AA - dihedral_coeff @dihedral:C~_N~_CT_HC__2 0.000 0.000 -0.139 0.0 # N-methylformamide - dihedral_coeff @dihedral:C~_N~_CY_CY__1 -1.396 -0.427 0.000 0.0 # small ring - dihedral_coeff @dihedral:C~_N~_CY_CY__2 -0.71 2.1 -1.83 0.0 # biaryl_ether_15_scan_2 - dihedral_coeff @dihedral:C~_N~_CY_C^ -1.396 -0.427 0.000 0.0 # small ring - dihedral_coeff @dihedral:C~_N~_OH_HO 5.519 -6.700 0.581 0.0 # hydroxamic acids - dihedral_coeff @dihedral:C~_OS_CT_HC 0.000 0.000 0.1980 0.0 # esters - dihedral_coeff @dihedral:F~_CF_CF_F~ -2.5 0.0 0.250 0.0 # perfluoroalkane JPC 105, 4118 (2001) - dihedral_coeff @dihedral:F~_CT_CA_CA 0.000 0.450 0.000 0.0 # fluoromethyl benzene - Theochem 418(1 - dihedral_coeff @dihedral:F~_CT_CT_Cl -1.0 0.0 0.250 0.0 # 1,2-chlorofluoro ethane - dihedral_coeff @dihedral:F~_CT_CT_F~ -2.5 0.0 0.250 0.0 # 1,2-difluoride - dihedral_coeff @dihedral:F~_CT_CT_HC 0.000 0.000 0.3137 0.0 # trifluoroethanol - dihedral_coeff @dihedral:F~_CT_CT_OH 0.000 0.000 0.5401 0.0 # trifluoroethanol - dihedral_coeff @dihedral:H3_N3_CA_CA 0.000 0.000 0.000 0.0 # anilinium - dihedral_coeff @dihedral:H3_N3_CT_HC 0.000 0.000 0.300 0.0 # ammonium - dihedral_coeff @dihedral:HA_CA_C!_C! 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_C!_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_Br 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_CT 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_Cl 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_F~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_I~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_NT 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CB_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CB_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CU_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CM_C!_N~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CP_CS_CS 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:HA_CS_CP_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CS_CS_CP 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CS_CS_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CS_CS_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CS_CW_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_CS_CS 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_CV_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_CW_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_NA_CW 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_NS_CT 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_NS_CW 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_OA_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_SA_CR 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HC_C=_C=_HC 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:HC_C=_CA_NC 0.000 0.000 0.000 0.0 # vinylpyridine - JT-R 2014/04 - dihedral_coeff @dihedral:HC_C=_CP_SA 0.000 0.000 0.000 0.0 # vinylthiophene - JT-R 2014/04 - dihedral_coeff @dihedral:HC_C=_C|_CT 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:HC_C=_C|_HC 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:HC_C=_N=_C~ 0.0 0.0 -0.372 0.0 # azadiene - dihedral_coeff @dihedral:HC_CM_C=_C= 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:HC_CM_C=_CT 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:HC_CM_C=_HC 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:HC_CM_CA_NC 0.000 0.000 0.000 0.0 # vinylpyridine - JT-R 2014/04 - dihedral_coeff @dihedral:HC_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:HC_CM_CM_OH 0.0 14.0 0.0 0.0 # vinyl alcohol - dihedral_coeff @dihedral:HC_CM_CM_OS 0.0 14.0 0.0 0.0 # vinyl ether - dihedral_coeff @dihedral:HC_CM_CP_SA 0.000 0.000 0.000 0.0 # vinylthiophene - JT-R 2014/04 - dihedral_coeff @dihedral:HC_CM_CT_CT 0.000 0.000 0.300 0.0 # hydrocarbon - dihedral_coeff @dihedral:HC_CM_CT_HC 0.000 0.000 0.318 0.0 # alkene - dihedral_coeff @dihedral:HC_CM_C~_NM 0.000 0.000 0.000 0.0 # - dihedral_coeff @dihedral:HC_CM_C~_N~ 0.000 0.000 0.000 0.0 # - dihedral_coeff @dihedral:HC_CM_C~_O~ 0.000 0.000 0.000 0.0 # - dihedral_coeff @dihedral:HC_CM_C°_CM 0.0 0.0 0.0 0.0 # allenes - dihedral_coeff @dihedral:HC_CM_OS_CT 0.0 0.0 0.76 0.0 # ethers AA - dihedral_coeff @dihedral:HC_CO_CA_CA 0.000 0.000 0.000 0.0 # phenylacetal - dihedral_coeff @dihedral:HC_CO_CT_CT 0.000 0.000 0.300 0.0 # acetal - dihedral_coeff @dihedral:HC_CO_OS_CT 0.0 0.0 0.76 0.0 # ethers AA - dihedral_coeff @dihedral:HC_CT_C=_C= 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 - dihedral_coeff @dihedral:HC_CT_C=_CM 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 - dihedral_coeff @dihedral:HC_CT_C=_C| 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 - dihedral_coeff @dihedral:HC_CT_CA_CA 0.000 0.000 0.000 0.0 # ethyl benzene, toluene - dihedral_coeff @dihedral:HC_CT_CM_C= 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 - dihedral_coeff @dihedral:HC_CT_CM_CM 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 - dihedral_coeff @dihedral:HC_CT_CM_CT 0.0 0.0 0.300 0.0 # alkenes - dihedral_coeff @dihedral:HC_CT_CM_C° 0.0 0.0 -0.250 0.0 # allenes B3LYP/631Gdp - dihedral_coeff @dihedral:HC_CT_CO_OS 0.0 0.0 0.300 0.0 # alcohols, ethers AA - dihedral_coeff @dihedral:HC_CT_CT_Br 0.0 0.0 0.400 0.0 # alkyl bromide - dihedral_coeff @dihedral:HC_CT_CT_CA 0.000 0.000 0.462 0.0 # ethyl benzene - dihedral_coeff @dihedral:HC_CT_CT_CK 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CT_CM 0.000 0.000 0.366 0.0 # alkene - dihedral_coeff @dihedral:HC_CT_CT_CO 0.000 0.000 0.300 0.0 # acetal - dihedral_coeff @dihedral:HC_CT_CT_CQ 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CT_CR 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CT_CS 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CT_CT 0.000 0.000 0.300 0.0 # hydrocarbon - dihedral_coeff @dihedral:HC_CT_CT_CU 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CT_CV 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CT_CW 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CT_CZ 0.000 0.000 0.366 0.0 # alkyne, nitrile - dihedral_coeff @dihedral:HC_CT_CT_Cl 0.0 0.0 0.400 0.0 # alkyl chloride - dihedral_coeff @dihedral:HC_CT_CT_C| 0.000 0.000 0.366 0.0 # alkene - dihedral_coeff @dihedral:HC_CT_CT_C~ 0.000 0.000 -0.100 0.0 # all carbonyls - dihedral_coeff @dihedral:HC_CT_CT_C⟮ 0.000 0.000 -0.076 0.0 # aldehyde & ketone & acyl halide - dihedral_coeff @dihedral:HC_CT_CT_F~ 0.0 0.0 0.400 0.0 # alkyl fluoride - dihedral_coeff @dihedral:HC_CT_CT_HC 0.000 0.000 0.300 0.0 # hydrocarbon 11/99 - dihedral_coeff @dihedral:HC_CT_CT_I~ 0.0 0.0 0.400 0.0 # alkyl iodide - dihedral_coeff @dihedral:HC_CT_CT_N2 0.000 0.000 -0.582 0.0 # ethylguanidinium ion - dihedral_coeff @dihedral:HC_CT_CT_N3 0.000 0.000 0.384 0.0 # ammonium ion all-atom - dihedral_coeff @dihedral:HC_CT_CT_NO 0.000 0.000 -0.225 0.0 # nitroethane - dihedral_coeff @dihedral:HC_CT_CT_NT -1.013 -0.709 0.473 0.0 # amine all-atom - dihedral_coeff @dihedral:HC_CT_CT_OH 0.0 0.0 0.300 0.0 # alcohols, ethers OPLS/2020 - dihedral_coeff @dihedral:HC_CT_CT_OS 0.0 0.0 0.300 0.0 # alcohols, ethers AA - dihedral_coeff @dihedral:HC_CT_CT_P+ 0.000 0.000 0.300 0.0 # " - dihedral_coeff @dihedral:HC_CT_CT_SH 0.000 0.000 0.452 0.0 # thiol all-atom - dihedral_coeff @dihedral:HC_CT_CT_SY__1 0.000 0.000 0.452 0.0 # - dihedral_coeff @dihedral:HC_CT_CT_SY__2 0.0 0.0 0.3500 0.0 # sulfone - dihedral_coeff @dihedral:HC_CT_CT_S~ 0.000 0.000 0.452 0.0 # sulfide all-atom - dihedral_coeff @dihedral:HC_CT_CW_OA 0.0 0.0 0.340 0.0 # 2-Methyl Furan JT-R 2014/04 fit AA/CM - dihedral_coeff @dihedral:HC_CT_CY_CT 0.000 0.000 0.300 0.0 # small ring - dihedral_coeff @dihedral:HC_CT_CY_CY 0.000 0.000 0.300 0.0 # small ring - dihedral_coeff @dihedral:HC_CT_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:HC_CT_C|_CT 0.0 0.0 0.300 0.0 # alkenes - dihedral_coeff @dihedral:HC_CT_C|_C| 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 - dihedral_coeff @dihedral:HC_CT_C~_Br 0.0 0.0 0.360 0.0 # acyl halide - dihedral_coeff @dihedral:HC_CT_C~_CA 0.0 0.0 0.275 0.0 # ketone - dihedral_coeff @dihedral:HC_CT_C~_CT 0.0 0.0 0.275 0.0 # ketone - dihedral_coeff @dihedral:HC_CT_C~_Cl 0.0 0.0 0.360 0.0 # acyl halide - dihedral_coeff @dihedral:HC_CT_C~_F~ 0.0 0.0 0.360 0.0 # acyl halide - dihedral_coeff @dihedral:HC_CT_C~_HC 0.0 0.0 0.360 0.0 # aldehyde - dihedral_coeff @dihedral:HC_CT_C~_NM 0.000 0.000 0.000 0.0 # - dihedral_coeff @dihedral:HC_CT_C~_N~ 0.000 0.000 0.000 0.0 # Psi" peptides AA, all amides - dihedral_coeff @dihedral:HC_CT_C~_O2 0.0 0.0 0.0 0.0 # caboxylates - dihedral_coeff @dihedral:HC_CT_C~_OH 0.0 0.0 0.0 0.0 # acids - dihedral_coeff @dihedral:HC_CT_C~_OS 0.000 0.000 0.1320 0.0 # esters - dihedral_coeff @dihedral:HC_CT_C~_O~ 0.000 0.000 0.000 0.0 # all carbonyls - dihedral_coeff @dihedral:HC_CT_C~_S= 0.0 0.0 0.0 0.0 # thiocarbonyl - dihedral_coeff @dihedral:HC_CT_N2_CA 0.000 0.000 0.177 0.0 # methylguanidinium ion - dihedral_coeff @dihedral:HC_CT_N2_H~ 0.000 0.000 0.000 0.0 # methylguanidinium ion - dihedral_coeff @dihedral:HC_CT_N3_CA 0.000 0.000 0.462 0.0 # anilinium - dihedral_coeff @dihedral:HC_CT_N3_CT 0.0 0.0 0.3017 0.0 # 2ary ammonium - dihedral_coeff @dihedral:HC_CT_N3_H~ 0.000 0.000 0.261 0.0 # ammonium ion all-atom - dihedral_coeff @dihedral:HC_CT_NO_ON 0.000 0.000 0.000 0.0 # nitro compounds - dihedral_coeff @dihedral:HC_CT_NS_CW 0.000 0.000 0.000 0.0 # heterocycles - dihedral_coeff @dihedral:HC_CT_NT_CA 0.0 0.0 0.56 0.0 # amine all-atom - dihedral_coeff @dihedral:HC_CT_NT_CT 0.0 0.0 0.56 0.0 # amine all-atom - dihedral_coeff @dihedral:HC_CT_NT_H~ 0.000 0.000 0.400 0.0 # amine all-atom See also 198. - dihedral_coeff @dihedral:HC_CT_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles - dihedral_coeff @dihedral:HC_CT_N~_H~ 0.000 0.000 0.000 0.0 # N-methylformamide - dihedral_coeff @dihedral:HC_CT_N~_SY 1.362 -1.457 0.149 0.0 # sulfonamide - dihedral_coeff @dihedral:HC_CT_OH_HO__1 0.0 0.0 0.3524 0.0 # alcohols AA 5/02 modified from 0.45 - dihedral_coeff @dihedral:HC_CT_OH_HO__2 -2.589 -1.123 0.270 0.0 # axial cyclohexanol - dihedral_coeff @dihedral:HC_CT_OH_HO__3 0.000 0.000 0.476 0.0 # trifluoroethanol - dihedral_coeff @dihedral:HC_CT_OS_CA 0.0 0.0 0.76 0.0 # ethers AA - dihedral_coeff @dihedral:HC_CT_OS_CM 0.0 0.0 0.76 0.0 # ethers AA - dihedral_coeff @dihedral:HC_CT_OS_CO 0.0 0.0 0.76 0.0 # ethers AA - dihedral_coeff @dihedral:HC_CT_OS_Si 0.000 0.000 0.180 0.0 # silane silyl ether - dihedral_coeff @dihedral:HC_CT_P+_CT 0.000 0.000 0.300 0.0 # phosphonium ion - dihedral_coeff @dihedral:HC_CT_P~_O2 0.0 0.0 0.25 0.0 # phosphonates - dihedral_coeff @dihedral:HC_CT_P~_OS 0.0 0.0 0.25 0.0 # phosphonates - dihedral_coeff @dihedral:HC_CT_SH_HS 0.000 0.000 0.480 0.0 # thiol all-atom (mod 11/99) - dihedral_coeff @dihedral:HC_CT_SY_CA 0.0000 0.0000 0.3500 0.0 # sulfone - dihedral_coeff @dihedral:HC_CT_SY_CT 0.0000 0.0000 0.3500 0.0 # sulfone - dihedral_coeff @dihedral:HC_CT_SY_OH 0.0000 0.0000 0.3500 0.0 # sulfonic acid - dihedral_coeff @dihedral:HC_CT_SY_OY 0.0000 0.0000 0.3500 0.0 # sulfone - dihedral_coeff @dihedral:HC_CT_Si_H~ 0.000 0.000 0.180 0.0 # silane silaethane - dihedral_coeff @dihedral:HC_CT_Si_OH 0.000 0.000 0.180 0.0 # silane silanol - dihedral_coeff @dihedral:HC_CT_Si_OS 0.000 0.000 0.180 0.0 # silane silanol - dihedral_coeff @dihedral:HC_CT_Si_Si 0.000 0.000 0.140 0.0 # disilane - dihedral_coeff @dihedral:HC_CT_S~_CA 0.000 0.000 0.647 0.0 # sulfide all-atom - dihedral_coeff @dihedral:HC_CT_S~_CT 0.000 0.000 0.647 0.0 # sulfide all-atom - dihedral_coeff @dihedral:HC_CT_S~_S~ 0.000 0.000 0.558 0.0 # disulfide all-atom - dihedral_coeff @dihedral:HC_CY_CA_CA 0.000 0.000 0.000 0.0 # cyclopropylbenzene 11/10 - dihedral_coeff @dihedral:HC_CY_CA_NC 0.000 0.000 0.000 0.0 # cyclopropylpyridine 11/10 - dihedral_coeff @dihedral:HC_CY_CM_CM 0.000 0.500 0.000 0.0 # vinylcyclopropane 6/23 - dihedral_coeff @dihedral:HC_CY_CM_HC 0.000 0.500 0.000 0.0 # vinylcyclopropane 6/23 - dihedral_coeff @dihedral:HC_CY_CW_NA 0.000 0.000 0.000 0.0 # cyclopropylpyrrole - JT-R 2014/04 - dihedral_coeff @dihedral:HC_CY_CW_OA 0.000 0.000 0.000 0.0 # cyclopropylfuran - JT-R 2014/04 - dihedral_coeff @dihedral:HC_CY_CY_CA 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_CY_CM 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_CY_CT 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_CY_CW 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_CY_HC 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_C^_N^ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_C^_O~ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_C^_SA 0.0 0.0 0.0 0.0 # small ring JT-R 2014/04 copy for cPr- - dihedral_coeff @dihedral:HC_CY_N~_C~ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_N~_H~ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:HC_CZ_CZ_CT 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:HC_CZ_CZ_C| 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:HC_C|_CT_HC 0.000 0.000 0.318 0.0 # alkene - dihedral_coeff @dihedral:HC_C|_C|_C= 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:HC_C|_C|_CT 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:HC_C|_C|_HC 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:HC_C~_C~_CT 0.800 -0.760 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:HC_C~_C~_HC__1 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:HC_C~_C~_HC__2 0.800 0.000 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:HC_C~_C~_O~ 0.000 0.000 0.000 0.0 # - dihedral_coeff @dihedral:HC_C~_NC_H~ 0.0 14.0 0.0 0.0 # imine - dihedral_coeff @dihedral:HC_C~_N~_CT 2.300 6.089 0.000 0.0 # amides - V1 changed to 2.3 - dihedral_coeff @dihedral:HC_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides - dihedral_coeff @dihedral:HC_C~_OH_HO 1.500 5.500 0.00 0.0 # carboxylic acid - aliphatic - dihedral_coeff @dihedral:HC_C~_OS_CT 4.669 5.124 0.0000 0.0 # esters - dihedral_coeff @dihedral:HC_NC_NZ_NZ 0.0 0.0 0.0 0.0 # azides - dihedral_coeff @dihedral:HO_OH_CA_CA 0.000 2.060 0.000 0.0 # phenol all-atom JT-R 2014/04 AA+CM1A - dihedral_coeff @dihedral:HO_OH_CA_NC 0.000 3.692 0.000 0.0 # 2-hydroxypyridine - JT-R 2014/04 fit - dihedral_coeff @dihedral:HO_OH_CM_CM 0.000 1.682 0.000 0.0 # enol all-atom - dihedral_coeff @dihedral:HO_OH_CP_CS 0.000 2.060 0.000 0.0 # JT-R 2014/04 added for 2-hydroxy thio - dihedral_coeff @dihedral:HO_OH_CP_SA 2.63 -1.0 0.34 0.0 # 2-hydroxy thiophenes JT-R 2014/04 fit - dihedral_coeff @dihedral:HO_OH_CT_CT 4.478 -2.1746 0.000 0.0 # trifluoroethanol - dihedral_coeff @dihedral:HO_OH_CW_CS 0.000 2.060 0.000 0.0 # JT-R 2014/04 added for 2-hydroxy pyrr - dihedral_coeff @dihedral:HO_OH_CW_NA 0.0 -1.5 0.1 0.0 # JT-R 2014/04 fit AA/CM1A to MP2/aug-c - dihedral_coeff @dihedral:HS_SH_CP_SA 0.79 -3.58 0.3 0.0 # 2-thiol thiophenes JT-R 2014/04 fit A - dihedral_coeff @dihedral:HS_SH_CW_NA -0.95 -4.1 0.0 0.0 # 2-thio pyrrole JT-R 2014/04fit AA/CM1 - dihedral_coeff @dihedral:HS_SH_CW_OA 0.59 -2.50 0.46 0.0 # 2-thiolfuran JT-R 2014/04 fit AA/CM1A - dihedral_coeff @dihedral:H~_N2_CA_CA 0.000 3.900 0.000 0.0 # guanidinium ion - dihedral_coeff @dihedral:H~_N2_CA_N2 0.000 3.900 0.000 0.0 # guanidinium ion - dihedral_coeff @dihedral:H~_N2_CR_NA 0.0 1.87 0.00 -0.18 # aminoimidazol - dihedral_coeff @dihedral:H~_NA_CW_C! 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:H~_NA_CW_CS 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:H~_NA_CW_HA 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:H~_NT_CP_SA 0.0 -1.19 0.0 0.0 # 2-amino thiophenes JT-R 2014/04 fit A - dihedral_coeff @dihedral:H~_NT_CW_OA 0.0 -1.57 0.0 0.0 # 2-aminofuran JT-R fit 2014/04 AA/CM1A - dihedral_coeff @dihedral:H~_NT_NT_H~ 0.0 0.0 0.3 0.0 # generic - dihedral_coeff @dihedral:H~_NT_OH_HO 0.0 0.0 0.3 0.0 # generic - dihedral_coeff @dihedral:H~_NT_OS_CT 0.0 0.0 0.3 0.0 # generic - dihedral_coeff @dihedral:H~_N~_CT_CT 0.000 0.000 0.000 0.0 # peptides - dihedral_coeff @dihedral:H~_N~_CT_C~ 0.000 0.000 0.000 0.0 # peptides - dihedral_coeff @dihedral:H~_N~_C~_C~ 0.000 4.900 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:H~_N~_OH_HO 2.722 -5.154 0.000 0.0 # hydroxamic acids - dihedral_coeff @dihedral:H~_N~_SY_CA 1.671 -4.901 0.669 0.0 # sulfonamide - dihedral_coeff @dihedral:H~_Si_OH_HO 0.000 0.000 0.180 0.0 # tentative - dihedral_coeff @dihedral:H~_Si_OS_CT 0.000 0.000 0.180 0.0 # tentative - dihedral_coeff @dihedral:H~_Si_Si_H~ 0.000 0.000 0.140 0.0 # disilane - dihedral_coeff @dihedral:LP_NB_CR_NA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NB_CV_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NB_NA_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NC_CA_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NC_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NC_CB_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NC_NC_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:N2_CA_CA_CA 0.000 1.620 0.000 -0.44 # benzamidine; fit to 6-31G* 8/02 - dihedral_coeff @dihedral:N=_C=_CM_HC 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NA_C!_CP_CS 2.91 1.83 1.21 0.0 # biaryl_26 - dihedral_coeff @dihedral:NA_C!_CP_S~ 0.63 0.8 1.54 -0.74 # biaryl_26 keep V4 - dihedral_coeff @dihedral:NA_C!_CR_NA 7.33 2.18 0.51 0.0 # biaryl_29 - dihedral_coeff @dihedral:NA_C!_CR_NB 4.0 2.13 1.6 0.0 # biaryl_29 - dihedral_coeff @dihedral:NA_C!_CS_CP 2.91 1.83 1.21 0.0 # biaryl_24 - dihedral_coeff @dihedral:NA_C!_CW_NA 7.33 2.18 0.51 0.0 # biaryl_27 - dihedral_coeff @dihedral:NA_C!_CW_NS 6.25 1.78 1.43 0.0 # biaryl_28 - dihedral_coeff @dihedral:NA_CR_C~_CR -2.000 1.000 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:NA_CR_C~_O~ 2.000 1.000 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:NA_CW_CT_HC 0.071 0.0 0.188 0.0 # 2-alkylpyrrole JT-R 2014/04 fit AA/C - dihedral_coeff @dihedral:NA_CW_CY_CY 1.10 -2.2 0.3 0.0 # 2-cyclopropyl pyrrole JT-R 2014/04 - - dihedral_coeff @dihedral:NA_CW_NT_CT 1.75 -1.12 0.0 0.74 # 2-Me2Npyrrole JT-R 2014/04 fit AA+CM1 - dihedral_coeff @dihedral:NA_CW_NT_H~ 0.0 -2.24 0.0 0.0 # 2-aminopyrroles JT-R 2014/04 fit AA+C - dihedral_coeff @dihedral:NB_CR_C~_CR 0.000 1.000 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:NB_CR_C~_O~ 0.000 1.000 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:NB_CR_N3_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:NB_CR_N3_CT 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:NB_CR_NT_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:NB_CR_NT_H~ 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:NB_CR_N~_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:NB_CR_N~_CT 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:NB_CR_N~_H~ 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:NB_CU_CW_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NB_CU_CW_OA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NB_CU_CW_SA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NB_CV_CT_C~ 0.000 0.000 0.000 0.0 # VHL_3 - dihedral_coeff @dihedral:NB_CV_CW_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NB_CV_CW_OA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NB_CV_CW_SA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NC_C!_C!_NA 0.0 2.84 0.0 0.0 # biaryl_22 - dihedral_coeff @dihedral:NC_C!_C!_NC 0.0 1.11 0.0 -0.13 # biaryl_12 keep V4 - dihedral_coeff @dihedral:NC_C!_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NC_C!_CB_CS 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NC_C!_CP_CS 0.0 1.95 0.0 0.0 # biaryl_13-18 - dihedral_coeff @dihedral:NC_C!_CP_S~ 0.0 2.65 0.0 0.0 # biaryl_16 - dihedral_coeff @dihedral:NC_C!_CR_NA 0.0 3.33 0.0 0.0 # biaryl_17 - dihedral_coeff @dihedral:NC_C!_CR_NB 0.0 1.03 0.0 0.0 # biaryl_19 - dihedral_coeff @dihedral:NC_C!_CS_CP 0.0 1.95 0.0 0.0 # biaryl_13-18 - dihedral_coeff @dihedral:NC_C!_CS_CS 0.0 1.95 0.0 0.0 # biaryl_13-18 - dihedral_coeff @dihedral:NC_C!_CS_CW 0.0 1.95 0.0 0.0 # biaryl_13-18 - dihedral_coeff @dihedral:NC_C!_CV_NB 0.0 1.03 0.0 0.0 # 2-pyridinyl-4-triazole - dihedral_coeff @dihedral:NC_C!_CW_CS 0.0 1.95 0.0 0.0 # biaryl_13-18 - dihedral_coeff @dihedral:NC_C!_CW_NA 0.0 3.33 0.0 0.0 # biaryl_17 - dihedral_coeff @dihedral:NC_C!_CW_NS 0.0 3.7 0.0 0.0 # biaryl_18 - dihedral_coeff @dihedral:NC_C!_CW_OS 0.0 2.29 0.0 0.0 # biaryl_15 - dihedral_coeff @dihedral:NC_C!_NX_CW 0.0 2.49 0.0 0.0 # biaryl_20 - dihedral_coeff @dihedral:NC_C!_N~_CM 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NC_C!_N~_C~ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NC_CA_CT_HC 0.0 0.0 0.100 0.0 # 2-methylpyridine JT-R 2014/04 fit AA - dihedral_coeff @dihedral:NC_CA_NT_CT -0.92 5.10 0.0 0.0 # 2-NMe2-pyridine JT-R 2014/04 fit AA/C - dihedral_coeff @dihedral:NC_CA_NT_H~ 0.000 3.80 0.0 0.0 # 2-amino pyridine, JT-R 2014/04 fit AA - dihedral_coeff @dihedral:NC_CA_OS_CA -3.76 5.03 0.61 0.46 # biaryl_ether_15_scan_1_Phi1 - dihedral_coeff @dihedral:NC_C~_N~_CA 0.000 6.089 0.000 0.0 # quanidine 11/10 - dihedral_coeff @dihedral:NE_CT_CT_CT 4.64 -1.27 0.45 0.08 # alkyl_hydantoin - dihedral_coeff @dihedral:NM_CT_CT_CT 1.964 0.000 0.659 0.0 # tertiary amide - dihedral_coeff @dihedral:NM_CT_CT_HC 0.000 0.000 0.464 0.0 # tertiary amide - dihedral_coeff @dihedral:NT_CT_CT_Cl 2.0 0.0 0.0 0.0 # 2-chloroethylamines - dihedral_coeff @dihedral:NT_CT_CT_NT 11.035 -0.968 0.270 0.0 # amine all-atom - dihedral_coeff @dihedral:NT_CT_CT_OH 8.000 0.0 0.0 0.0 # 2-aminoethanol 6-31G* fit - wj - dihedral_coeff @dihedral:NT_CT_C~_OH 5.260 0.820 0.0 0.0 # neutral amino acid - dihedral_coeff @dihedral:NT_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-aminopyrro - dihedral_coeff @dihedral:NT_CW_NA_H~ 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-aminopyrro - dihedral_coeff @dihedral:NT_CW_OA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2NH2Furan - dihedral_coeff @dihedral:N~_CT_CT_CA 1.712 0.725 0.366 0.0 # Chi-1 Phe, Tyr OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CT__1 1.572 0.159 0.200 0.0 # Chi-1 Leu OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CT__2 1.964 0.000 0.659 0.0 # N-propylformamide - dihedral_coeff @dihedral:N~_CT_CT_CT__3 0.214 0.541 0.392 0.0 # Chi-1 Met OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CT__4 1.987 0.457 0.820 0.0 # Chi-1 Glu OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CT__5 0.884 0.897 0.880 0.0 # Chi-1 Gln,Glh,Lys,Lyn,Arn OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CT__6 0.103 0.653 0.563 0.0 # Chi-1 Arg OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CT__7 1.572 0.159 0.200 0.0 # Chi-1 Pro OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CV -0.542 0.435 0.000 0.0 # Chi-1 Hie OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CW -0.542 0.435 0.000 0.0 # Chi-1 Hid OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CX -3.038 0.419 0.000 0.0 # Chi-1 Hip OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_C~__1 -9.000 2.000 0.800 0.0 # Central (phi) torsion for beta-3-pept - dihedral_coeff @dihedral:N~_CT_CT_C~__2 -7.890 0.662 0.997 0.0 # Chi-1 Asp,Ash OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_C~__3 -5.501 1.527 0.000 0.0 # Chi-1 Asn OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_HC 0.000 0.000 0.464 0.0 # N-ethylformamide - dihedral_coeff @dihedral:N~_CT_CT_OH 6.258 -1.037 1.367 0.0 # Chi-1 for Ser & Thr OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_C~_N~__1 1.810 2.155 -0.470 0.0 # Psi peptides AA/M - dihedral_coeff @dihedral:N~_CT_C~_N~__2 -0.940 2.755 -2.670 0.0 # Psi Pro OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_C~_O~ 0.000 0.000 0.000 0.0 # peptides - dihedral_coeff @dihedral:N~_C~_C~_CT -0.500 0.200 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:N~_C~_C~_HC -0.900 0.300 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:N~_C~_C~_O~ 0.000 0.000 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:N~_C~_NC_CA 0.0 14.0 0.0 0.0 # quanidine - dihedral_coeff @dihedral:N~_C~_NC_CT 0.0 14.0 0.0 0.0 # quanidine - dihedral_coeff @dihedral:N~_C~_NC_CZ 0.0 14.0 0.0 0.0 # quanidine - dihedral_coeff @dihedral:N~_C~_NC_H~ 0.0 14.0 0.0 0.0 # quanidine - dihedral_coeff @dihedral:N~_C~_N~_CT 4.6 0.0 0.0 0.0 # alkyl urea wlj 09/08 - dihedral_coeff @dihedral:N~_C~_N~_C~ 2.300 6.089 0.000 0.0 # imides - dihedral_coeff @dihedral:N~_C~_N~_H~ 0.000 4.900 0.000 0.0 # imides - dihedral_coeff @dihedral:N~_C~_OH_HO -2.000 5.000 0.0 0.0 # carbamates - dihedral_coeff @dihedral:N~_C~_OS_CT -2.000 5.000 0.0 0.0 # carbamates - dihedral_coeff @dihedral:O2_P~_OS_CT__1 0.0 0.0 0.00 0.0 # phosphonates - dihedral_coeff @dihedral:O2_P~_OS_CT__2 0.90 -2.93 2.64 0.0 # dimethyl phosphate - dihedral_coeff @dihedral:OA_CR_NB_CU 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:OA_CR_N~_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:OA_CR_N~_H~__1 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:OA_CR_N~_H~__2 0.0 2.133 0.0 0.0 # aniline-like - dihedral_coeff @dihedral:OA_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans - dihedral_coeff @dihedral:OA_CW_CS_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:OA_CW_CT_CT 0.14 -0.09 0.54 0.0 # 2-alkyl furans JT-R 2014/04 fit AA+C - dihedral_coeff @dihedral:OA_CW_C~_CW 0.000 1.500 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:OA_CW_C~_O~ -0.750 1.500 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:OA_CW_NT_CT 0.0 -1.40 1.30 0.47 # 2-Me2N-furan JT-R 2014/04 fit AA/CM1A - dihedral_coeff @dihedral:OA_CW_N~_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:OA_CW_N~_H~ 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:OA_CW_OH_HO 1.3 -1.0 0.33 0.0 # 2-hydroxyfuran JT-R 2014/04 fit AA/CM - dihedral_coeff @dihedral:OA_CW_OS_CT 1.5 -0.574 1.3 0.0 # 2-methoxyfuran JT-R 2014/04 fit AA/CM - dihedral_coeff @dihedral:OA_CW_S~_CT 1.2 -2.84 1.2 0.0 # 2-thiomethylfuran JT-R 2014/04 fit AA - dihedral_coeff @dihedral:OH_CT_CT_OH__1 9.508 0.00 0.000 0.0 # diols only AA - dihedral_coeff @dihedral:OH_CT_CT_OH__2 12.234 0.00 0.000 0.0 # triols only AA - dihedral_coeff @dihedral:OH_CT_CT_OH__3 9.066 0.0 0.0 0.0 # hexopyranoses - dihedral_coeff @dihedral:OH_CT_CT_OS 4.319 0.0 0.0 0.0 # hexopyranoses - dihedral_coeff @dihedral:OH_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-hydroxypyr - dihedral_coeff @dihedral:OH_CW_CS_HA 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-hydroxypyr - dihedral_coeff @dihedral:OH_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-hydroxypyr - dihedral_coeff @dihedral:OH_C~_N~_CT 2.300 6.089 0.0 0.0 # carbamates - dihedral_coeff @dihedral:OH_C~_N~_H~ 0.000 4.900 0.0 0.0 # carbamates - dihedral_coeff @dihedral:OH_P~_OH_HO 0.0 0.0 0.00 0.0 # phosphonates - dihedral_coeff @dihedral:OS_CO_OH_HO -1.257 -1.806 0.003 0.0 # hexopyranoses - dihedral_coeff @dihedral:OS_CP_CS_CS 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:OS_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:OS_CT_CT_OS -0.550 0.0 0.0 0.0 # polyethers, crown ethers - dihedral_coeff @dihedral:OS_CW_C!_NA 2.8 2.1 1.3 0.0 # biaryl_25 - dihedral_coeff @dihedral:OS_CW_CT_C~ 0.34 -0.27 0.63 0.0 # VHL_2 - dihedral_coeff @dihedral:OS_C~_N~_CT 2.300 6.089 0.0 0.0 # carbamates - dihedral_coeff @dihedral:OS_C~_N~_H~ 0.000 4.900 0.0 0.0 # carbamates - dihedral_coeff @dihedral:OS_C~_OS_CT 4.669 5.124 0.0000 0.0 # carbonates - tentative - dihedral_coeff @dihedral:OS_Si_OS_Si 0.000 0.000 0.000 0.0 # tentative - dihedral_coeff @dihedral:OY_SY_CM_CM 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:OY_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:OY_SY_OH_HO 0.75 0.0 0.0 0.0 # sulfonic acid 7/08 B3LYP - dihedral_coeff @dihedral:O~_C^_N^_CA 0.000 6.089 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:O~_C^_N^_CT 0.000 6.089 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:O~_C^_N^_CY 0.000 20.000 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:O~_C^_N^_H~ 0.000 4.900 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:O~_C~_C~_CT 0.000 0.500 0.000 0.0 # dicarbonyls Kahn & Bruice - dihedral_coeff @dihedral:O~_C~_C~_HC 0.000 0.200 0.000 0.0 # dicarbonyls BMC 8,1881(2000) - dihedral_coeff @dihedral:O~_C~_C~_O~ 1.60 3.20 0.0 0.0 # dicarbonyls " - dihedral_coeff @dihedral:O~_C~_NM_CT 0.000 4.900 0.000 0.0 # tert. amides 2/29/04 - dihedral_coeff @dihedral:O~_C~_N~_CA 0.000 6.089 0.000 0.0 # amides - dihedral_coeff @dihedral:O~_C~_N~_CM 0.000 6.089 0.000 0.0 # amides - dihedral_coeff @dihedral:O~_C~_N~_CT 0.000 6.089 0.000 0.0 # amides - dihedral_coeff @dihedral:O~_C~_N~_CY 0.000 6.089 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:O~_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides wlj 6/20/97 - dihedral_coeff @dihedral:O~_C~_N~_OH 0.000 6.603 0.000 0.0 # hydroxamic acids - dihedral_coeff @dihedral:O~_C~_OH_HO__1 0.000 5.500 0.00 0.0 # carboxylic acid - aliphatic - dihedral_coeff @dihedral:O~_C~_OH_HO__2 0.000 5.000 0.00 0.0 # benzoic acids - dihedral_coeff @dihedral:O~_C~_OS_CA 0.000 5.000 0.000 0.0 # phenyl acetate - dihedral_coeff @dihedral:O~_C~_OS_CT__1 0.000 5.124 0.0000 0.0 # esters - dihedral_coeff @dihedral:O~_C~_OS_CT__2 0.000 5.000 0.00 0.0 # benzoic esters - dihedral_coeff @dihedral:O~_P~_OH_HO 0.0 0.0 0.00 0.0 # phosphonates - dihedral_coeff @dihedral:O~_P~_OS_CA 0.0 0.0 0.00 0.0 # phosphonates - dihedral_coeff @dihedral:P~_OS_CT_HC 0.0 0.0 0.30 0.0 # phosphonates - dihedral_coeff @dihedral:S=_C~_N~_CA 0.000 6.500 0.000 0.0 # thioamides MP3/6-31+G** - dihedral_coeff @dihedral:S=_C~_N~_CM 0.000 6.500 0.000 0.0 # thioamides (Wiberg & Rush) - dihedral_coeff @dihedral:S=_C~_N~_CT 0.000 6.500 0.000 0.0 # thioamides fit to - dihedral_coeff @dihedral:S=_C~_N~_H~ -0.700 5.000 0.000 0.0 # thioamides wlj 01/00; 09/08 - dihedral_coeff @dihedral:S=_C~_OH_HO 0.000 5.500 0.00 0.0 # thioacids guess - dihedral_coeff @dihedral:S=_C~_OS_CT 0.000 5.000 0.000 0.0 # thioesters guess - dihedral_coeff @dihedral:SA_CP_CP_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:SA_CP_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:SA_CP_CS_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:SA_CP_CT_CT 0.0 0.26 0.1 0.0 # 2-alkyl thiophenes JT-R 2014/04 fit A - dihedral_coeff @dihedral:SA_CP_CT_HC 0.97 0.08 0.14 0.0 # 2-alkyl thiophenes JT-R 2014/04 fit A - dihedral_coeff @dihedral:SA_CP_CY_CY 0.0 -1.04 0.0 0.23 # 2-cyclopropyl thiophenes JT-R 2014/04 - dihedral_coeff @dihedral:SA_CP_CY_HC 1.19 0.0 0.40 0.0 # 2-cyclopropyl thiophenes JT-R 2014/04 - dihedral_coeff @dihedral:SA_CR_NB_CU 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:SA_CR_NB_CV 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:SA_CR_NT_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:SA_CR_NT_H~ 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:SA_CR_N~_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:SA_CR_N~_H~__1 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:SA_CR_N~_H~__2 0.0 2.133 0.0 0.0 # aniline-like - dihedral_coeff @dihedral:SA_CW_CU_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:SA_CW_CV_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:SA_CW_CW_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:SA_CW_N~_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:SA_CW_N~_H~ 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:SH_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro - dihedral_coeff @dihedral:SH_CW_CS_HA 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro - dihedral_coeff @dihedral:SH_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro - dihedral_coeff @dihedral:SY_CM_CM_CT 0.0 14.0 0.0 0.0 # vinyl sulfone - dihedral_coeff @dihedral:SY_CM_CM_HC 0.0 14.0 0.0 0.0 # vinyl sulfone - dihedral_coeff @dihedral:Si_CT_CT_HC 0.000 0.000 0.260 0.0 # silane 1-silapropane - dihedral_coeff @dihedral:Si_CT_CT_Si 5.200 -0.500 0.000 0.0 # silane - dihedral_coeff @dihedral:Si_OS_Si_CT 0.000 0.000 0.000 0.0 # tentative - dihedral_coeff @dihedral:S~_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:S~_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro - dihedral_coeff @dihedral:S~_CW_CS_HA 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro - dihedral_coeff @dihedral:S~_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro - } # (end of dihedral_coeffs) - - write_once("Data Dihedrals By Type") { - @dihedral:€€_€€_SY_OY @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* - @dihedral:€€_C£_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_C£_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_C€_Br_XB @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dBr*_i* @atom:*_b*_a*_dXB*_i* - @dihedral:€€_C€_Cl_XC @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dXC*_i* - @dihedral:€€_C€_I~_XI @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dI~*_i* @atom:*_b*_a*_dXI*_i* - @dihedral:€€_CA_CA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CA_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CB_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CB_CN_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCN*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CB_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CK_NA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CK_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CK_NC_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CM_CM_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CM_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CM_CU_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CM_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CR_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CR_NA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CR_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CR_NC_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CS_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* - 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@dihedral:S€_CA_CA_S€ @atom:*_b*_a*_dS?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dS?*_i* - @dihedral:C€_CA_SH_HS @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* - @dihedral:C€_CW_CV_HA @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:C€_CW_CW_HA @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:C€_NA_CT_CT__1 @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C€_NA_CT_CT__2 @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C€_NA_CT_OS__1 @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:C€_NA_CT_OS__2 @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:C€_NC_CQ_HA @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:C€_N^_CT_HC @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C€_N~_CQ_HA @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:C€_N§_CT_CT @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C€_N§_CT_OS @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:H€_CW_CW_HA @atom:*_b*_a*_dH?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:N€_CA_N2_H~ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:N€_CA_NT_H~ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:N€_CA_SH_HS @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* - @dihedral:N€_CR_SA_CW @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* - 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@dihedral:HC_CT_C£_CW @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CA_CA_N~_€€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_d??*_i* - @dihedral:CT_CT_CK_€€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_d??*_i* - @dihedral:CT_CT_CQ_€€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_d??*_i* - @dihedral:CT_CT_CR_€€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* - @dihedral:CT_CT_CS_€€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* - @dihedral:CT_CT_CU_€€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* - @dihedral:CT_CT_CV_€€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_d??*_i* - @dihedral:CT_CT_CW_€€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* - 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@dihedral:HC_CT_CT_C£ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC**_i* - @dihedral:N~_CT_CT_C£ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC**_i* - @dihedral:C!_C!_CB_O€ @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:C2_C2_C2_O€ @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:C2_CH_C2_O€ @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:C3_C2_C2_O€ @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:C=_CM_CT_O€ @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CA_C!_CM_C€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:CA_C!_CS_C€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:CA_C!_CU_C€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:CA_C!_CU_N€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:CA_C!_CV_C€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:CA_C!_CW_C€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:CA_CA_CA_N€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:CA_CA_CA_O€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CA_CA_CA_S€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dS?*_i* - @dihedral:CA_CA_CO_O€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CA_CA_CT_N€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:CA_CA_CT_O€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CM_C=_CT_O€ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CM_CM_CT_O€ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CS_CS_CS_N€ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:CT_C=_C~_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_CA_CA_N€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:CT_CA_CA_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_CA_CA_S€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dS?*_i* - @dihedral:CT_CM_CT_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_CM_C~_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_CT_CC_N€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCC*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:CT_CT_CO_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_CT_CT_O€__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_CT_CT_O€__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_C~_NC_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_OS_CT_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CW_CV_CS_C€ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:CW_CV_CS_N€ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:CZ_CM_CM_C€ @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:C~_CT_CT_S€ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS?*_i* - @dihedral:HA_C=_C=_C€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:HA_CA_CA_N€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:HA_CA_CA_O€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:HA_CA_CA_S€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dS?*_i* - @dihedral:HA_CM_C!_N€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:HA_CS_CW_C€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:HA_CS_CW_N€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:HA_CW_CV_C€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:HC_CM_CT_O€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:HC_CT_CC_N€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCC*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:HC_CT_OS_C€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:HC_CY_N^_C€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:HC_C~_NC_O€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:NA_CS_CS_C€ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:NA_CS_CS_N€ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:NB_CV_CS_C€ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:NB_CV_CS_N€ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:NC_C!_CU_C€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:NC_C!_CU_N€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:NC_CA_CB_O€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:NC_CS_CS_C€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:N~_CT_CT_S€ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS?*_i* - @dihedral:O2_P~_OS_C€ @atom:*_b*_a*_dO2*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:OS_CS_CS_C€ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:OS_CS_CS_N€ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:O~_C~_CB_C€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:O~_C~_CB_N€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:O~_C~_CR_N€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:O~_C~_CR_O€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:C!_C!_CA_NC @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:C!_C!_CM_C~ @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C!_C!_NC_CA @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:C!_C!_N~_C~ @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C!_CA_CA_HA @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:C!_CA_CA_NC @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:C2_C2_C2_Br @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:C2_C2_C2_C2 @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* - @dihedral:C2_C2_C2_F~ @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:C2_C2_OH_HO @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C2_CH_C2_C2 @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* - @dihedral:C2_CH_OH_HO @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C2_CT_C2_C2 @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* - @dihedral:C2_CT_OH_HO @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C3_C2_C2_Br @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:C3_C2_C2_C2 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* - @dihedral:C3_C2_C2_C3 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC3*_i* - @dihedral:C3_C2_C2_F~ @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:C3_C2_OH_HO @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C3_C2_OS_C2 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC2*_i* - @dihedral:C3_C2_OS_C3 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC3*_i* - @dihedral:C3_CH_OH_HO @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C3_CT_OH_HO @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C=_C!_C!_NC @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:C=_C!_CP_CS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:C=_C!_CP_S~ @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:C=_C!_CR_NA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:C=_C!_CR_NB @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:C=_C!_CS_CP @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:C=_C!_CS_CS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:C=_C!_CS_CW @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:C=_C!_CW_CS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:C=_C!_CW_NA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:C=_C!_CW_NS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* - @dihedral:C=_C!_CW_OS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:C=_C!_NX_CW @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:C=_C=_CT_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C=_CA_CA_CA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:C=_CA_CA_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C=_CA_CA_HA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:C=_CM_CT_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C=_CM_OS_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C=_CT_OH_HO @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C=_C|_C|_C= @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:C=_N=_C~_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C=_N=_C~_HC @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_C!_C!_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_C!_C!_NA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CA_C!_C!_NC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CA_C!_CA_NC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CA_C!_CP_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CA_C!_CP_S~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:CA_C!_CR_NA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CA_C!_CR_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CA_C!_CR_OA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:CA_C!_CR_SA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:CA_C!_CS_CP @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:CA_C!_CS_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CA_C!_CS_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CA_C!_CU_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CA_C!_CV_NB__1 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CA_C!_CV_NB__2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CA_C!_CW_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CA_C!_CW_NA__1 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CA_C!_CW_NA__2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CA_C!_CW_NS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* - @dihedral:CA_C!_CW_OS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CA_C!_CW_SA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:CA_C!_C~_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_C!_NA_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CA_C!_NA_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CA_C!_NC_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_C!_NX_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CA_C!_NX_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CA_C!_N~_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CA_C!_N~_C~__1 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CA_C!_N~_C~__2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CA_C=_CM_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_C=_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_CA_Br_XB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dBr*_i* @atom:*_b*_a*_dXB*_i* - @dihedral:CA_CA_C!_C! @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* - @dihedral:CA_CA_C!_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_CA_C!_NC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CA_CA_C=_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_CA_CA_Br @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:CA_CA_CA_C! @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* - @dihedral:CA_CA_CA_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_CA_CA_CB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:CA_CA_CA_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CA_CA_CA_CY @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:CA_CA_CA_Cl @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:CA_CA_CA_F~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:CA_CA_CA_HA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:CA_CA_CA_I~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dI~*_i* - @dihedral:CA_CA_CB_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_CA_CB_CB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:CA_CA_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_CA_CT_Br @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:CA_CA_CT_N~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CA_CA_CT_P~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* - @dihedral:CA_CA_Cl_XC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dXC*_i* - @dihedral:CA_CA_C|_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_CA_C~_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_CA_C~_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_CA_C~_N~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CA_CA_C~_OH @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CA_CA_C~_OS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CA_CA_C~_O~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CA_CA_I~_XI @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dI~*_i* @atom:*_b*_a*_dXI*_i* - @dihedral:CA_CA_N2_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CA_CA_NO_ON @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNO*_i* @atom:*_b*_a*_dON*_i* - @dihedral:CA_CA_NT_CQ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCQ*_i* - @dihedral:CA_CA_NT_CR @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:CA_CA_NT_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_CA_NT_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CA_CA_NT_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CA_CA_NZ_CZ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:CA_CA_N~_CQ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCQ*_i* - @dihedral:CA_CA_N~_CR @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:CA_CA_N~_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_CA_N~_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CA_CA_N~_C~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CA_CA_N~_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CA_CA_OS_C~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CA_CA_OS_P~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dP~*_i* - @dihedral:CA_CA_SH_HS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* - @dihedral:CA_CA_SY_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_CA_SY_N~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CA_CA_Si_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CA_CB_CA_CB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:CA_CB_CB_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_CM_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_CT_CT_C~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CA_CT_CT_N3 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* - @dihedral:CA_CT_CT_NT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* - @dihedral:CA_CT_C~_O~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CA_CT_OH_HO @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CA_CT_P~_O2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dO2*_i* - @dihedral:CA_CT_P~_OS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CA_CY_CY_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CA_CY_CY_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_CY_CY_CY @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:CA_C|_C|_C= @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:CA_C|_C|_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_C|_C|_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_C|_C|_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_C~_N~_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_C~_N~_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CA_C~_N~_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CA_C~_N~_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CA_C~_OH_HO @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CA_C~_OS_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_NC_CA_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_NC_CA_HA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:CA_NC_NC_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_NC_NC_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_NM_CT_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_N~_CT_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_OS_CA_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_SY_CM_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CA_SY_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_SY_OH_HO @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CB_CA_CB_CB @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:CB_CA_N2_H~ @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CB_CB_CB_CA @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CB_CB_CB_CB @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:CB_SY_CM_CM @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CB_SY_CM_HC @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CF_CF_CF_CF @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* - @dihedral:CF_CF_CF_F~ @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:CH_C2_C2_C2 @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* - @dihedral:CH_C2_C2_CH @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCH*_i* - @dihedral:CH_C2_OH_HO @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CK_NA_CT_CT__1 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CK_NA_CT_CT__2 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CK_NA_CT_OS @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CK_N§_CT_CT @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CK_N§_CT_OS__1 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CK_N§_CT_OS__2 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CM_C=_C=_CM @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CM_C=_C=_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CM_C=_C=_HC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CM_C=_CA_CA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CM_C=_CA_NC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CM_C=_C|_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CM_C=_C|_HC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CM_C=_C~_OH @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CM_C=_C~_O~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CM_CA_CA_HA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:CM_CM_CA_CA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CM_CM_CA_NC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CM_CM_CP_SA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:CM_CM_CT_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CM_CM_CT_F~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:CM_CM_CW_CS @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CM_CM_CW_NA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CM_CM_CW_OA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:CM_CM_CZ_CZ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:CM_CM_C~_NM @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* - @dihedral:CM_CM_C~_N~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CM_CM_C~_OH @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CM_CM_C~_O~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CM_CM_OS_CA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CM_CM_OS_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CM_CT_OH_HO @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CM_CY_CY_CY @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:CM_CZ_CZ_HC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CM_C~_N~_H~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CP_CS_CS_CP @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:CQ_N~_CT_CA @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CQ_N~_CT_CT @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CR_NA_CT_CT @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CR_NA_CT_C~ @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CR_NA_CT_OS @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CR_NB_CU_CW @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CR_NB_CV_CW @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CR_NB_CV_HA @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:CR_N§_CT_CT @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CR_N§_CT_OS @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CR_SA_CW_CV @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* - @dihedral:CS_CP_SA_CP @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:CS_CP_SH_HS @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* - @dihedral:CS_CS_C!_NA @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CS_CS_C~_N~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CS_CS_C~_O~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CS_CS_C~_S= @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dS=*_i* - @dihedral:CS_CW_C!_NA @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CS_CW_CT_CT @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CS_CW_CT_C~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CS_CW_C~_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CS_CW_C~_O~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CS_CW_NS_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CS_CW_NT_CT @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CS_CW_NT_H~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CS_CW_OA_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CS_CW_SH_HS @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* - @dihedral:CS_C~_N~_CA @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CS_C~_N~_CS @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CS_C~_N~_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CS_C~_N~_H~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_C2_C2_C2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* - @dihedral:CT_C=_C=_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CT_C=_C=_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_C=_C=_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_C=_C|_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CA_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_CA_CA_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CM_C=_C= @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:CT_CM_C=_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CM_C=_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_CM_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_CM_CM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CM_CM_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_CM_CM_OH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CT_CM_CM_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CT_CM_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CM_C°_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC°*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CT_CP_CS_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CT_CP_SA_CP @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:CT_CT_C+_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC+*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_C+_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC+*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_CT_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_CT_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CT_CT_CQ_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CT_CT_CT_Br @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:CT_CT_CT_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_CT_CT_CO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* - @dihedral:CT_CT_CT_CT__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_CT_CT__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_CT_CZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:CT_CT_CT_Cl @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:CT_CT_CT_C~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CT_CT_CT_C~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CT_CT_CT_C~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CT_CT_CT_C~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CT_CT_CT_F~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:CT_CT_CT_I~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dI~*_i* - @dihedral:CT_CT_CT_N3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* - @dihedral:CT_CT_CT_NT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* - @dihedral:CT_CT_CT_OH__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CT_CT_CT_OH__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CT_CT_CT_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CT_CT_CT_SH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* - @dihedral:CT_CT_CT_SY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* - @dihedral:CT_CT_CT_Si @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* - @dihedral:CT_CT_CT_S~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:CT_CT_CW_NA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CT_CT_CZ_CZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:CT_CT_C~_Br @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:CT_CT_C~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_C~_Cl @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:CT_CT_C~_F~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:CT_CT_C~_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_CT_C~_N~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CT_CT_C~_N~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CT_CT_C~_N~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CT_CT_C~_N~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CT_CT_C~_N~__5 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CT_CT_C~_O2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO2*_i* - @dihedral:CT_CT_C~_OH__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CT_CT_C~_OH__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CT_CT_C~_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CT_CT_C~_O~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CT_CT_C~_O~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CT_CT_C~_O~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CT_CT_C~_O~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CT_CT_C~_O~__5 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CT_CT_C~_O~__6 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CT_CT_C~_O~__7 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CT_CT_N2_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_CT_N2_H3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH3*_i* - @dihedral:CT_CT_N2_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_N3_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_N3_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_NC_NZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNZ*_i* - @dihedral:CT_CT_NM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_NO_ON @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNO*_i* @atom:*_b*_a*_dON*_i* - @dihedral:CT_CT_NT_H~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_NT_H~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_NT_H~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_NT_H~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_NT_H~__5 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_N~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_N~_SY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* - @dihedral:CT_CT_OH_HO__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CT_CT_OH_HO__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CT_CT_OS_C~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CT_CT_OS_P~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dP~*_i* - @dihedral:CT_CT_P+_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP+*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_SH_HS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* - @dihedral:CT_CT_SY_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_SY_OY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* - @dihedral:CT_CT_Si_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_Si_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_S~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_S~_S~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:CT_CW_OA_CW @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CT_CY_CM_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CT_CY_CY_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CY_CY_CY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:CT_CZ_CZ_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CT_CZ_CZ_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CZ_CZ_C| @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dC|*_i* - @dihedral:CT_C|_C=_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_C|_C=_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_C|_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_C|_C|_C= @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:CT_C|_C|_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_C~_C=_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CT_C~_C~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_C~_NC_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_C~_NM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_C~_N~_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_C~_N~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_C~_N~_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_C~_N~_OH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CT_C~_OH_HO__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CT_C~_OH_HO__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CT_C~_OS_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_C~_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_N2_CA_N2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* - @dihedral:CT_N2_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_N3_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_NC_NC_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NC_NZ_NZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dNZ*_i* - @dihedral:CT_NM_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NM_CT_C~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CT_NM_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_NS_CW_C! @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* - @dihedral:CT_NS_CW_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CT_NT_CP_SA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:CT_NT_CT_CT__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NT_CT_CT__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NT_CT_CT__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NT_CT_CT__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NT_NT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NT_NT_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_NT_OH_HO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CT_NT_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NY_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CT_N~_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_N~_CT_C~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CT_N~_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_N~_SY_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_OS_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_OS_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CT_OS_CM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_OS_CO_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_OS_CO_OH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CT_OS_CO_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CT_OS_CP_SA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:CT_OS_CQ_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CT_OS_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_OS_CW_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CT_OS_CW_NA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CT_P~_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_SY_CM_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CT_SY_CM_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_SY_OH_HO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CT_Si_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_Si_OH_HO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CT_Si_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_Si_Si_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_Si_Si_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_S~_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_S~_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CT_S~_CP_SA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:CT_S~_CQ_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CT_S~_CW_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CT_S~_CW_NA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CT_S~_S~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CU_CW_OA_CR @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:CU_CW_SA_CR @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:CW_CS_C!_NA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CW_CS_CB_CB @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:CW_CS_CS_CW @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CW_CS_C~_N~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CW_CS_C~_O~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CW_CS_C~_S= @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dS=*_i* - @dihedral:CW_CU_C!_CA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CW_CV_CT_C~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CW_CW_N~_C~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CW_C~_N~_CA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CW_C~_N~_CS @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CW_C~_N~_CW @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CW_NA_CT_C~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CW_NA_CW_C! @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* - @dihedral:CW_NA_CW_CS @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CW_NX_C!_NA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CW_OA_CR_NB @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CW_OA_CW_OS @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CW_OA_CW_S~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:CW_SA_CR_NB @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CY_CA_CA_HA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:CY_CW_OA_CW @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CY_CY_CA_CA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CY_CY_CA_NC @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CY_CY_CM_CM @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CY_CY_CW_CS @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CY_CY_CW_OA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:CY_CY_CY_CY @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:CY_CY_C^_N^ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* - @dihedral:CY_CY_C^_O~ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CY_CY_N~_H~ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CY_C^_N^_CA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CY_C^_N^_CT @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CY_C^_N^_CY @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:CY_C^_N^_H~ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CY_N~_CT_CT @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CZ_CM_CM_CT @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CZ_CM_CM_HC @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CZ_CZ_CM_CT @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CZ_CZ_CM_HC @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C^_CY_N~_H~ @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:Cl_CM_CM_Cl @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:Cl_CM_CM_HC @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:Cl_CT_CA_CA @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:Cl_CT_CT_Cl @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:Cl_CT_C~_N~ @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:Cl_CT_C~_O~ @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:C|_C!_C!_NC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:C|_C!_CP_CS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:C|_C!_CP_S~ @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:C|_C!_CR_NA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:C|_C!_CR_NB @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:C|_C!_CS_CP @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:C|_C!_CS_CS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:C|_C!_CS_CW @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:C|_C!_CW_CS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:C|_C!_CW_NA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:C|_C!_CW_NS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* - @dihedral:C|_C!_CW_OS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:C|_C!_NX_CW @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:C|_C=_CM_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C|_C=_CM_HC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C|_CA_CA_CA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:C|_CA_CA_HA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:C|_C|_C=_CM @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:C|_C|_C=_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C|_C|_C=_HC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C|_C|_CA_CA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:C|_C|_CT_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C|_C|_C|_C= @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:C|_C|_C|_CA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:C|_C|_C|_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C|_C|_C|_C| @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* - @dihedral:C|_C|_C|_HC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C|_C|_C~_OH @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:C|_C|_C~_O~ @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:C~_C=_C=_C~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C~_C=_CM_N~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:C~_CM_CM_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C~_CM_CM_N~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:C~_CT_CT_CA @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:C~_CT_CT_CT__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__3 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__4 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__5 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__6 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__7 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__8 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__9 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CV @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* - @dihedral:C~_CT_CT_CW @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:C~_CT_CT_CX @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCX*_i* - @dihedral:C~_CT_CT_C~__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C~_CT_CT_C~__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C~_CT_CT_C~__3 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C~_CT_CT_C~__4 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C~_CT_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C~_CT_CT_OH @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:C~_C~_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C~_C~_N~_CT @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_C~_OH_HO @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C~_N=_C=_CM @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:C~_NC_OH_HO @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C~_NC_OS_CT @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_NM_CT_CT @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_NM_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C~_N~_CT_CT__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_N~_CT_CT__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_N~_CT_CT__3 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_N~_CT_C~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C~_N~_CT_HC__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C~_N~_CT_HC__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C~_N~_CY_CY__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:C~_N~_CY_CY__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:C~_N~_CY_C^ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* - @dihedral:C~_N~_OH_HO @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C~_OS_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:F~_CF_CF_F~ @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:F~_CT_CA_CA @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:F~_CT_CT_Cl @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:F~_CT_CT_F~ @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:F~_CT_CT_HC @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:F~_CT_CT_OH @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:H3_N3_CA_CA @atom:*_b*_a*_dH3*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:H3_N3_CT_HC @atom:*_b*_a*_dH3*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HA_CA_C!_C! @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* - @dihedral:HA_CA_C!_CA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HA_CA_CA_Br @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:HA_CA_CA_CB @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:HA_CA_CA_CT @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HA_CA_CA_Cl @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:HA_CA_CA_F~ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:HA_CA_CA_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:HA_CA_CA_I~ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dI~*_i* - @dihedral:HA_CA_CA_NT @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* - @dihedral:HA_CA_CB_CA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HA_CA_CB_CB @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:HA_CA_CU_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:HA_CM_C!_N~ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:HA_CP_CS_CS @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:HA_CP_SA_CP @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:HA_CS_CP_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:HA_CS_CS_CP @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:HA_CS_CS_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:HA_CS_CS_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:HA_CS_CW_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:HA_CW_CS_CS @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:HA_CW_CV_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:HA_CW_CW_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:HA_CW_NA_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:HA_CW_NS_CT @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HA_CW_NS_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:HA_CW_OA_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:HA_CW_SA_CR @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:HC_C=_C=_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_C=_CA_NC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:HC_C=_CP_SA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:HC_C=_C|_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_C=_C|_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_C=_N=_C~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:HC_CM_C=_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:HC_CM_C=_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CM_C=_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_CM_CA_NC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:HC_CM_CM_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_CM_CM_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:HC_CM_CM_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:HC_CM_CP_SA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:HC_CM_CT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CM_CT_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_CM_C~_NM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* - @dihedral:HC_CM_C~_N~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:HC_CM_C~_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:HC_CM_C°_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC°*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HC_CM_OS_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CO_CA_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CO_CT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CO_OS_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_C=_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:HC_CT_C=_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HC_CT_C=_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* - @dihedral:HC_CT_CA_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_CM_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:HC_CT_CM_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HC_CT_CM_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_CM_C° @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC°*_i* - @dihedral:HC_CT_CO_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:HC_CT_CT_Br @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:HC_CT_CT_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_CT_CK @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCK*_i* - @dihedral:HC_CT_CT_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HC_CT_CT_CO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* - @dihedral:HC_CT_CT_CQ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCQ*_i* - @dihedral:HC_CT_CT_CR @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:HC_CT_CT_CS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:HC_CT_CT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_CT_CU @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCU*_i* - @dihedral:HC_CT_CT_CV @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* - @dihedral:HC_CT_CT_CW @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:HC_CT_CT_CZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:HC_CT_CT_Cl @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:HC_CT_CT_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* - @dihedral:HC_CT_CT_C~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:HC_CT_CT_C⟮ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC⟮*_i* - @dihedral:HC_CT_CT_F~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:HC_CT_CT_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_CT_CT_I~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dI~*_i* - @dihedral:HC_CT_CT_N2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* - @dihedral:HC_CT_CT_N3 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* - @dihedral:HC_CT_CT_NO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNO*_i* - @dihedral:HC_CT_CT_NT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* - @dihedral:HC_CT_CT_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:HC_CT_CT_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:HC_CT_CT_P+ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP+*_i* - @dihedral:HC_CT_CT_SH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* - @dihedral:HC_CT_CT_SY__1 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* - @dihedral:HC_CT_CT_SY__2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* - @dihedral:HC_CT_CT_S~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:HC_CT_CW_OA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:HC_CT_CY_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_CY_CY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:HC_CT_CZ_CZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:HC_CT_C|_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_C|_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* - @dihedral:HC_CT_C~_Br @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:HC_CT_C~_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_C~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_C~_Cl @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:HC_CT_C~_F~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:HC_CT_C~_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_CT_C~_NM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* - @dihedral:HC_CT_C~_N~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:HC_CT_C~_O2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO2*_i* - @dihedral:HC_CT_C~_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:HC_CT_C~_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:HC_CT_C~_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:HC_CT_C~_S= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dS=*_i* - @dihedral:HC_CT_N2_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_N2_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_CT_N3_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_N3_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_N3_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_CT_NO_ON @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNO*_i* @atom:*_b*_a*_dON*_i* - @dihedral:HC_CT_NS_CW @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:HC_CT_NT_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_NT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_NT_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_CT_NZ_CZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:HC_CT_N~_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_CT_N~_SY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* - @dihedral:HC_CT_OH_HO__1 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:HC_CT_OH_HO__2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:HC_CT_OH_HO__3 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:HC_CT_OS_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_OS_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HC_CT_OS_CO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* - @dihedral:HC_CT_OS_Si @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* - @dihedral:HC_CT_P+_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP+*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_P~_O2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dO2*_i* - @dihedral:HC_CT_P~_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:HC_CT_SH_HS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* - @dihedral:HC_CT_SY_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_SY_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_SY_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:HC_CT_SY_OY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* - @dihedral:HC_CT_Si_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_CT_Si_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:HC_CT_Si_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:HC_CT_Si_Si @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* - @dihedral:HC_CT_S~_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_S~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_S~_S~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:HC_CY_CA_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CY_CA_NC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:HC_CY_CM_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HC_CY_CM_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_CY_CW_NA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:HC_CY_CW_OA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:HC_CY_CY_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CY_CY_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HC_CY_CY_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CY_CY_CW @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:HC_CY_CY_CY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:HC_CY_CY_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_CY_C^_N^ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* - @dihedral:HC_CY_C^_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:HC_CY_C^_SA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:HC_CY_N~_C~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:HC_CY_N~_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_CZ_CZ_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CZ_CZ_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dC|*_i* - @dihedral:HC_C|_CT_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_C|_C|_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:HC_C|_C|_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_C|_C|_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_C~_C~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_C~_C~_HC__1 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_C~_C~_HC__2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_C~_C~_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:HC_C~_NC_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_C~_N~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_C~_N~_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_C~_OH_HO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:HC_C~_OS_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_NC_NZ_NZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dNZ*_i* - @dihedral:HO_OH_CA_CA @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HO_OH_CA_NC @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:HO_OH_CM_CM @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HO_OH_CP_CS @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:HO_OH_CP_SA @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:HO_OH_CT_CT @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HO_OH_CW_CS @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:HO_OH_CW_NA @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:HS_SH_CP_SA @atom:*_b*_a*_dHS*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:HS_SH_CW_NA @atom:*_b*_a*_dHS*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:HS_SH_CW_OA @atom:*_b*_a*_dHS*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:H~_N2_CA_CA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:H~_N2_CA_N2 @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* - @dihedral:H~_N2_CR_NA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:H~_NA_CW_C! @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* - @dihedral:H~_NA_CW_CS @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:H~_NA_CW_HA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:H~_NT_CP_SA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:H~_NT_CW_OA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:H~_NT_NT_H~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:H~_NT_OH_HO @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:H~_NT_OS_CT @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:H~_N~_CT_CT @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:H~_N~_CT_C~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:H~_N~_C~_C~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:H~_N~_OH_HO @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:H~_N~_SY_CA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:H~_Si_OH_HO @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:H~_Si_OS_CT @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:H~_Si_Si_H~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:LP_NB_CR_NA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:LP_NB_CV_CW @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:LP_NB_NA_CW @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:LP_NC_CA_CA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:LP_NC_CA_HA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:LP_NC_CB_CA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:LP_NC_NC_CA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:N2_CA_CA_CA @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:N=_C=_CM_HC @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:NA_C!_CP_CS @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:NA_C!_CP_S~ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:NA_C!_CR_NA @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:NA_C!_CR_NB @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:NA_C!_CS_CP @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:NA_C!_CW_NA @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:NA_C!_CW_NS @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* - @dihedral:NA_CR_C~_CR @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:NA_CR_C~_O~ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:NA_CW_CT_HC @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:NA_CW_CY_CY @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:NA_CW_NT_CT @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:NA_CW_NT_H~ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:NB_CR_C~_CR @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:NB_CR_C~_O~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:NB_CR_N3_CA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:NB_CR_N3_CT @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:NB_CR_NT_CA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:NB_CR_NT_H~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:NB_CR_N~_CA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:NB_CR_N~_CT @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:NB_CR_N~_H~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:NB_CU_CW_HA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:NB_CU_CW_OA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:NB_CU_CW_SA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:NB_CV_CT_C~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:NB_CV_CW_HA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:NB_CV_CW_OA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:NB_CV_CW_SA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:NC_C!_C!_NA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:NC_C!_C!_NC @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:NC_C!_CA_HA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:NC_C!_CB_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:NC_C!_CP_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:NC_C!_CP_S~ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:NC_C!_CR_NA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:NC_C!_CR_NB @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:NC_C!_CS_CP @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:NC_C!_CS_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:NC_C!_CS_CW @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:NC_C!_CV_NB @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:NC_C!_CW_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:NC_C!_CW_NA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:NC_C!_CW_NS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* - @dihedral:NC_C!_CW_OS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:NC_C!_NX_CW @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:NC_C!_N~_CM @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:NC_C!_N~_C~ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:NC_CA_CT_HC @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:NC_CA_NT_CT @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:NC_CA_NT_H~ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:NC_CA_OS_CA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:NC_C~_N~_CA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:NE_CT_CT_CT @atom:*_b*_a*_dNE*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:NM_CT_CT_CT @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:NM_CT_CT_HC @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:NT_CT_CT_Cl @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:NT_CT_CT_NT @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* - @dihedral:NT_CT_CT_OH @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:NT_CT_C~_OH @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:NT_CW_NA_CW @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:NT_CW_NA_H~ @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:NT_CW_OA_CW @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:N~_CT_CT_CA @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:N~_CT_CT_CT__1 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_CT_CT_CT__2 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_CT_CT_CT__3 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_CT_CT_CT__4 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_CT_CT_CT__5 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_CT_CT_CT__6 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_CT_CT_CT__7 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_CT_CT_CV @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* - @dihedral:N~_CT_CT_CW @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:N~_CT_CT_CX @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCX*_i* - @dihedral:N~_CT_CT_C~__1 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:N~_CT_CT_C~__2 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:N~_CT_CT_C~__3 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:N~_CT_CT_HC @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:N~_CT_CT_OH @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:N~_CT_C~_N~__1 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:N~_CT_C~_N~__2 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:N~_CT_C~_O~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:N~_C~_C~_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_C~_C~_HC @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:N~_C~_C~_O~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:N~_C~_NC_CA @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:N~_C~_NC_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_C~_NC_CZ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:N~_C~_NC_H~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:N~_C~_N~_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_C~_N~_C~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:N~_C~_N~_H~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:N~_C~_OH_HO @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:N~_C~_OS_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O2_P~_OS_CT__1 @atom:*_b*_a*_dO2*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O2_P~_OS_CT__2 @atom:*_b*_a*_dO2*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OA_CR_NB_CU @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* - @dihedral:OA_CR_N~_CA @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:OA_CR_N~_H~__1 @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:OA_CR_N~_H~__2 @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:OA_CW_CS_CS @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:OA_CW_CS_HA @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:OA_CW_CT_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OA_CW_C~_CW @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:OA_CW_C~_O~ @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:OA_CW_NT_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OA_CW_N~_CA @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:OA_CW_N~_H~ @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:OA_CW_OH_HO @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:OA_CW_OS_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OA_CW_S~_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OH_CT_CT_OH__1 @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:OH_CT_CT_OH__2 @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:OH_CT_CT_OH__3 @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:OH_CT_CT_OS @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:OH_CW_CS_CS @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:OH_CW_CS_HA @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:OH_CW_NA_CW @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:OH_C~_N~_CT @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OH_C~_N~_H~ @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:OH_P~_OH_HO @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:OS_CO_OH_HO @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:OS_CP_CS_CS @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:OS_CP_SA_CP @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:OS_CT_CT_OS @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:OS_CW_C!_NA @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:OS_CW_CT_C~ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:OS_C~_N~_CT @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OS_C~_N~_H~ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:OS_C~_OS_CT @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OS_Si_OS_Si @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* - @dihedral:OY_SY_CM_CM @atom:*_b*_a*_dOY*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:OY_SY_CM_HC @atom:*_b*_a*_dOY*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:OY_SY_OH_HO @atom:*_b*_a*_dOY*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:O~_C^_N^_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:O~_C^_N^_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O~_C^_N^_CY @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:O~_C^_N^_H~ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:O~_C~_C~_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O~_C~_C~_HC @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:O~_C~_C~_O~ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:O~_C~_NM_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O~_C~_N~_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:O~_C~_N~_CM @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:O~_C~_N~_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O~_C~_N~_CY @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:O~_C~_N~_H~ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:O~_C~_N~_OH @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:O~_C~_OH_HO__1 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:O~_C~_OH_HO__2 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:O~_C~_OS_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:O~_C~_OS_CT__1 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O~_C~_OS_CT__2 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O~_P~_OH_HO @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:O~_P~_OS_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:P~_OS_CT_HC @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:S=_C~_N~_CA @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:S=_C~_N~_CM @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:S=_C~_N~_CT @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:S=_C~_N~_H~ @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:S=_C~_OH_HO @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:S=_C~_OS_CT @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:SA_CP_CP_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:SA_CP_CS_CS @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:SA_CP_CS_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:SA_CP_CT_CT @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:SA_CP_CT_HC @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:SA_CP_CY_CY @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:SA_CP_CY_HC @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:SA_CR_NB_CU @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* - @dihedral:SA_CR_NB_CV @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* - @dihedral:SA_CR_NT_CA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:SA_CR_NT_H~ @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:SA_CR_N~_CA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:SA_CR_N~_H~__1 @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:SA_CR_N~_H~__2 @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:SA_CW_CU_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:SA_CW_CV_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:SA_CW_CW_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:SA_CW_N~_CA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:SA_CW_N~_H~ @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:SH_CW_CS_CS @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:SH_CW_CS_HA @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:SH_CW_NA_CW @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:SY_CM_CM_CT @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:SY_CM_CM_HC @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:Si_CT_CT_HC @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:Si_CT_CT_Si @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* - @dihedral:Si_OS_Si_CT @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:S~_CP_SA_CP @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:S~_CW_CS_CS @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:S~_CW_CS_HA @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:S~_CW_NA_CW @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* - } # (end of dihedrals by type) - - - # ---------- Improper Interactions: ---------- - # https://docs.lammps.org/dihedral_opls.html - # https://docs.lammps.org/improper_cvff.html - # https://docs.lammps.org/improper_harmonic.html - # Syntax: - # improper_coeff ImproperTypeName parameters - - - write_once("In Settings") { - improper_coeff @improper:CM_CT_CM_CT -4.0000 -1 2 # allenes improper - improper_coeff @improper:CM_CT_CM_HC -4.0000 -1 2 # allenes improper - improper_coeff @improper:CM_HC_CM_CT -4.0000 -1 2 # allenes improper - improper_coeff @improper:CM_HC_CM_HC -4.0000 -1 2 # allenes improper - improper_coeff @improper:O~_C~_X~_Y~ 10.5000 -1 2 # improper torsion - improper_coeff @improper:Z~_CA_X~_Y~ 2.5000 -1 2 # improper torsion 9/08 was 2.2 - improper_coeff @improper:Z~_CM_X~_Y~ 15.0000 -1 2 # improper torsion - improper_coeff @improper:Z~_N~_X~_Y~ 2.5000 -1 2 # improper torsion 9/08 was 2.0 - } # (end of improper_coeffs) - - write_once("Data Impropers By Type (opls_imp.py)") { - @improper:CM_CT_CM_CT @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* - @improper:CM_CT_CM_HC @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* - @improper:CM_HC_CM_CT @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* - @improper:CM_HC_CM_HC @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* - @improper:O~_C~_X~_Y~ @atom:*_b*_a*_d*_iO~* @atom:*_b*_a*_d*_iC~* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* - @improper:Z~_CA_X~_Y~ @atom:*_b*_a*_d*_iZ~* @atom:*_b*_a*_d*_iCA* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* - @improper:Z~_CM_X~_Y~ @atom:*_b*_a*_d*_iZ~* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* - @improper:Z~_N~_X~_Y~ @atom:*_b*_a*_d*_iZ~* @atom:*_b*_a*_d*_iN~* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* - } # (end of impropers by type) - - - # LAMMPS supports many different kinds of bonded and non-bonded - # interactions which can be selected at run time. Eventually - # we must inform LAMMPS which of them we will need. We specify - # this in the "In Init" section: - - write_once("In Init") { - units real - atom_style full - bond_style harmonic - angle_style harmonic - dihedral_style opls - improper_style cvff #("harmonic" also works but coeffs should be 2x larger) - # NOTE: in the original oplsaa.lt file the pair style was - # lj/cut/coul/long 11.0 11.0 - # but with an accompanying note stating that OPLSAA/M (2015) - # uses a different pair style, the one used here - # (as I trusted the original author) - pair_style lj/charmm/coul/long 9.0 11.0 - pair_modify mix geometric - special_bonds lj/coul 0.0 0.0 0.5 - kspace_style pppm 0.0001 - } #end of init parameters - -} diff --git a/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa.lt b/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa.lt deleted file mode 100644 index 2fb0f19..0000000 --- a/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa.lt +++ /dev/null @@ -1,10381 +0,0 @@ -# This file was generated automatically using: -# oplsaa2lt.py --name OPLSAA --out oplsaa.lt --par ../oplsaa2023_original_format/Jorgensen_et_al-2023-The_Journal_of_Physical_Chemistry_B.sup-2.par --sb ../oplsaa2023_original_format/Jorgensen_et_al-2023-The_Journal_of_Physical_Chemistry_B.sup-3.sb - -# This file contains OPLSAA parameters and rules for creating angle, dihedral, -# and improper interactions according to OPLSAA conventions. -# (By default, this information in this file comes from this paper: -# https://pubs.acs.org/doi/suppl/10.1021/acs.jpcb.3c06602 -# However that might not be true if custom "oplsaa.par" and "oplsaa.sb" -# files were used when generating this file.) -# -# USAGE: You can create molecules using this force-field this way: -# -# import "oplsaa.lt" -# -# MyMolecule inherits OPLSAA { -# # atom-id mol-id atom-type charge X Y Z -# write('Data Atoms') { -# $atom:c1 $mol @atom:143 0.00 -0.6695 0.00000 0.000 -# $atom:h11 $mol @atom:144 0.00 -1.23422 -0.85446 0.000 -# : -# } -# } -# -# The atom charge in your molecule definition are ignored here and can be set -# to 0.0. (Charges will be assigned later according to the force field rules.) -# Responsibility for choosing the atom types (eg "@atom:143", "@atom:144") falls -# on the user. You must select the type of each atom in the molecule carefully -# by looking at the description in the "In Charges" section of this file -# (see below), and looking for a reasonable match. If your simulation is -# non-neutral, or moltemplate complains that you have missing bond, angle, or -# dihedral types, this means at least one of your atom types is incorrect. - - -OPLSAA { - - # Below we will use lammps "set" command to assign atom charges - # by atom type. https://docs.lammps.org/set.html - - # NOTE1: the commented blocks that you'll find are copied as found in the - # original FF-file, so they don't respect the format/syntax used here - # (I thought some of them could be useful anyway, so I kept them here) - - # NOTE2: I tried to maintain the same two-letter 'general' types as from - # the original FF file. However, some changes had to be made to comply - # to the inner functioning of moltemplate. Such changes were: - # - # C: --> C° - # C$ --> C^ - # N$ --> N^ - # O$ --> O^ - # C# --> C| - # N* --> N§ - # C(O) --> C⟮ - - # NOTE3: The original FF file had types for different water models, - # but it was missing the relevant bonded interactions; therefore, I - # skipped the water types from the original FF, and hardcoded some simple - # water models, with the relevant bonded parameters - - # NOTE4: Water TIP*/SPC* models parameters are taken from LAMMPS doc, - # the user is invited to read the proper sections in the LAMMPS user manual - # to properly understand how to setup a simulation with the desided model. - # As for OPC, it seems it could be implemented in LAMMPS similarly to the - # TIP4P model (where OM distance should be 0.1594 angstrom). - - - write_once("In Charges") { - set type @atom:1 charge 0.000 # H - H~ | Types 1-18, 35, 53 give generic L-J - set type @atom:2 charge 0.000 # He - He | parameters for QM/MM calculations. - set type @atom:3 charge 0.000 # Li - Li | LJ params for H on heteroatom are set - set type @atom:4 charge 0.000 # Be - Be | to zero by BOSS. - set type @atom:5 charge 0.000 # B - B~ | - set type @atom:6 charge 0.000 # C - C~ | - set type @atom:7 charge 0.000 # N - N~ | - set type @atom:8 charge 0.000 # O - O~ | - set type @atom:9 charge 0.000 # F - F~ | - set type @atom:10 charge 0.000 # Ne - Ne | - set type @atom:11 charge 0.000 # Na - Na | - set type @atom:12 charge 0.000 # Mg - Mg | - set type @atom:13 charge 0.000 # Al - Al | - set type @atom:14 charge 0.000 # Si - Si | - set type @atom:15 charge 0.000 # P - P~ | - set type @atom:16 charge 0.000 # S - S~ | - set type @atom:17 charge 0.000 # Cl - Cl | - set type @atom:18 charge 0.000 # Ar - Ar | - set type @atom:20 charge 0.000 # Ne - Ne | 2-A probe - set type @atom:35 charge 0.000 # Br - Br | - set type @atom:53 charge 0.000 # I - I~ | - # - # This file contains the non-bonded and torsional parameters that have been - # published for the OPLS-AA force field and other unpublished parameters. - # W. L. Jorgensen, D. S. Maxwell, and J. Tirado-Rives, - # J. Am. Chem. Soc. 118, 11225-11236 (1996). - # - # New Alkane Parameters - OPLS/2020 - also see 711-716 - # Ghahremanpour, M.; Tirado-Rives, J.; Jorgensen, W. L. - # J. Phys. Chem. B 2022, 126, 5896-5907. - set type @atom:54 charge -0.180 # C - CT | n-CH3 all-atom C: alkanes - set type @atom:55 charge -0.180 # C - CT | iso-CH3 all-atom C: alkanes - set type @atom:56 charge -0.180 # C - CT | neo-CH3 all-atom C: alkanes - set type @atom:57 charge -0.120 # C - CT | CH2 all-atom C: alkanes - set type @atom:58 charge -0.060 # C - CT | CH all-atom C: alkanes - set type @atom:59 charge 0.00 # C - CT | C all-atom C: alkanes - set type @atom:60 charge 0.060 # H - HC | H all-atom H: alkanes - set type @atom:61 charge -0.065 # C - CT | all-atom C: CH3, toluene - set type @atom:62 charge -0.005 # C - CT | all-atom C: CH2, ethyl benzene - set type @atom:63 charge 0.055 # C - CT | all-atom C: CH, i-propyl benzene - set type @atom:64 charge 0.115 # C - CT | all-atom C: C, t-butyl benzene - # Types 66-134 include UA parameters for - # stored solvent models for BOSS and - # should not be removed. - set type @atom:66 charge 0.0 # C - C4 | CH4 66-77: JACS,106,6638 (1984) - set type @atom:67 charge 0.0 # C - C3 | CH3 (C1) ETHANE - set type @atom:68 charge 0.0 # C - C3 | CH3 (C2) N-ALKANES - set type @atom:69 charge 0.0 # C - C3 | CH3 (C3) ISOBUTANE - set type @atom:70 charge 0.0 # C - C3 | CH3 (C4) NEOPENTANE - set type @atom:71 charge 0.0 # C - C2 | CH2 (SP3) ALKANES - set type @atom:72 charge 0.0 # C - C9 | CH2 (SP2) 1-ALKENES - set type @atom:73 charge 0.0 # C - CH | CH (SP3) ISOBUTANE - set type @atom:74 charge 0.0 # C - C8 | CH (SP2) 2-ALKENES - set type @atom:75 charge 0.0 # C - CD | CH (AROM) BENZENOID united atom - set type @atom:76 charge 0.0 # C - CT | C (SP3) NEOPENTANE - set type @atom:77 charge 0.0 # C - C7 | C (SP2) ISOBUTENE - set type @atom:78 charge -0.700 # O - OH | O ALCOHOLS JPC,90,1276 (1986) - set type @atom:79 charge 0.435 # H - HO | H(O) ALCOHOLS " - set type @atom:80 charge 0.265 # C - C3 | CH3 IN METHANOL " - set type @atom:81 charge 0.265 # C - C2 | CH2 IN ETHANOL " - set type @atom:82 charge -0.470 # S - SH | S IN H2S JPC,90,6379 (1986) - set type @atom:83 charge -0.450 # S - SH | S IN RSH " - set type @atom:84 charge -0.470 # S - S~ | S IN RSR " - set type @atom:85 charge -0.300 # S - S~ | S IN RSSR " - set type @atom:86 charge 0.235 # H - HS | H IN H2S " - set type @atom:87 charge 0.270 # H - HS | H(S) IN RSH " - set type @atom:88 charge 0.180 # C - C3 | CH3 IN CH3SH " - set type @atom:89 charge 0.180 # C - C2 | CH2 IN CH3CH2SH " - set type @atom:90 charge 0.235 # C - C3 | CH3 IN CH3SR " - set type @atom:91 charge 0.235 # C - C2 | CH2 IN RCH2SR " - set type @atom:92 charge 0.300 # C - C3 | CH3 IN CH3SSR " - set type @atom:93 charge 0.300 # C - C2 | CH2 IN RCH2SSR " - set type @atom:94 charge -0.430 # N - NZ | N IN CH3CN Mol.Phys.,63,547 (1988) - set type @atom:95 charge 0.280 # C - CZ | C IN CH3CN " - set type @atom:96 charge 0.150 # C - C3 | CH3 IN CH3CN united atom " - set type @atom:100 charge 0.0 # DM - DM | DUMMY ATOM - set type @atom:101 charge 0.000 # He - He | Helium - " " - set type @atom:102 charge 0.0 # Ne - Ne | Neon - Hirschfelder (Wiley,1954) - set type @atom:103 charge 0.000 # Ar - Ar | Ar - Verlet & Weis, - set type @atom:104 charge 0.000 # Kr - Kr | Kr - Mol.Phys.,24,1013 (1972) - set type @atom:105 charge 0.000 # Xe - Xe | Xe - " - set type @atom:106 charge 0.265 # C - CH | CH (SP3) ISOPROPANOL - set type @atom:107 charge 0.265 # C - CT | C (SP3) T-BUTANOL - set type @atom:108 charge -0.50 # O - OS | ETHER O JCC,11,958 (1990) UA - set type @atom:109 charge 0.25 # C - C3 | ETHER CH3 (-O) " - set type @atom:110 charge 0.25 # C - C2 | ETHER CH2 (-O) " - set type @atom:118 charge 0.500 # C - C2 | CH2 Methylenechloride C-Cl=1.772 - set type @atom:119 charge -0.250 # Cl - Cl | Cl Methylenechloride ClCCl = 111.8 - set type @atom:120 charge 0.420 # C - CH | CH Chloroform JPC,94,1683 (1990) - set type @atom:121 charge -0.140 # Cl - Cl | Cl Chloroform C-Cl=1.758 ClCCl = 111.3 - set type @atom:122 charge 0.248 # C - CT | C CCl4 - set type @atom:123 charge -0.062 # Cl - Cl | Cl CCl4 - set type @atom:124 charge 0.139 # S - SZ | DMSO UA unpublished - set type @atom:125 charge -0.459 # O - OY | DMSO - set type @atom:126 charge 0.160 # C - C3 | DMSO - set type @atom:127 charge -1.020 # N - NT | Ammonia - OPLS-AA - set type @atom:128 charge 0.340 # H - H~ | Ammonia - set type @atom:129 charge -0.500 # O - O~ | O in DMF - united atom - set type @atom:130 charge -0.570 # N - N~ | N in DMF - united atom - set type @atom:131 charge 0.500 # C - C~ | C in C=O for UA formamide, DMF. - set type @atom:132 charge 0.285 # C - C3 | CH3 in HCON(CH3)2 DMF - # ALL-ATOM PARAMETERS below here - # 135 - 140 are old OPLS-AA alkane parameters - set type @atom:135 charge -0.18 # C - CT | CH3 all-atom C: alkanes - set type @atom:136 charge -0.12 # C - CT | CH2 all-atom C: alkanes - set type @atom:137 charge -0.06 # C - CT | CH all-atom C: alkanes - set type @atom:138 charge -0.24 # C - CT | CH4 all-atom C: methane mod 1/2020 - set type @atom:139 charge 0.00 # C - CT | C all-atom C: alkanes - set type @atom:140 charge 0.06 # H - HC | H all-atom H: alkanes - set type @atom:141 charge 0.000 # C - CM | alkene C (R2-C=) all atom - set type @atom:142 charge -0.115 # C - CM | alkene C (RH-C=) all atom - set type @atom:143 charge -0.230 # C - CM | alkene C (H2-C=) all atom - set type @atom:144 charge 0.115 # H - HC | alkene H (H-C=) all atom - # 145 06 CA -0.115 3.550 0.070 Benzene C - 12 site JACS,112,4768-90 - set type @atom:145 charge -0.115 # C - CA | Benzene C - 12 site OPLS/2020 - set type @atom:146 charge 0.115 # H - HA | Benzene H - 12 site " - set type @atom:147 charge 0.000 # C - CB | Naphthalene fusion C (C9) - set type @atom:148 charge -0.065 # C - CT | all-atom C: CH3, toluene - set type @atom:149 charge -0.005 # C - CT | all-atom C: CH2, ethyl benzene - set type @atom:150 charge -0.115 # C - C= | diene =CH-CH=; see 178 also - set type @atom:151 charge -0.200 # Cl - Cl | Cl in alkyl chlorides JPCB 16264 (2004) - set type @atom:152 charge -0.006 # C - CT | RCH2Cl " " - set type @atom:153 charge 0.103 # H - HC | H in RCH2Cl - set type @atom:154 charge -0.683 # O - OH | all-atom O: mono alcohols - set type @atom:155 charge 0.418 # H - HO | all-atom H(O): mono alcohols - set type @atom:156 charge 0.040 # H - HC | all-atom H(C): methanol - set type @atom:157 charge 0.145 # C - CT | all-atom C: CH3 & CH2, prim. alcohols - set type @atom:158 charge 0.205 # C - CT | all-atom C: CH, sec. alcohols - set type @atom:159 charge 0.232 # C - CT | all-atom C: C, tert. alcohols OPLS/2020 - set type @atom:160 charge -0.650 # O - OH | all-atom O: mono tert. alcohols OPLS/2020 - set type @atom:165 charge 0.000 # C - CA | Cipso in styrene - set type @atom:166 charge 0.100 # C - CA | C(OH) phenol Use with all - set type @atom:167 charge -0.530 # O - OH | O phenol atom C, H - set type @atom:168 charge 0.430 # H - HO | H phenol 145 & 146 - set type @atom:169 charge -0.700 # O - OH | O: diols - set type @atom:170 charge 0.435 # H - HO | H(O): diols - set type @atom:171 charge -0.730 # O - OH | O: triols - set type @atom:172 charge 0.465 # H - HO | H(O): triols - set type @atom:173 charge 0.145 # C - CT | C(H2OH): diols, triols - set type @atom:174 charge 0.205 # C - CT | C(HROH): " - set type @atom:175 charge 0.265 # C - CT | C(R2OH): " - set type @atom:176 charge 0.060 # H - HC | H(CXOH): " OPLS/2020 - set type @atom:177 charge -0.170 # O - OS | diphenyl ether OPLS/2020 - set type @atom:178 charge 0.000 # C - C= | diene =CR-RC=; see 150 also - set type @atom:179 charge -0.285 # O - OS | O: anisole OPLS/2020 - set type @atom:180 charge -0.400 # O - OS | O: dialkyl ether OPLS/2020 - set type @atom:181 charge 0.110 # C - CT | C(H3OR): methyl ether - set type @atom:182 charge 0.140 # C - CT | C(H2OR): ethyl ether - set type @atom:183 charge 0.170 # C - CT | C(HOR): i-Pr ether - set type @atom:184 charge 0.200 # C - CT | C(OR): t-Bu ether - set type @atom:185 charge 0.030 # H - HC | H(COR): alpha H ether OPLS/2020 see 794 - set type @atom:186 charge -0.330 # O - OS | O: acetal/hemiacetal ether O OPLS/2020 - set type @atom:187 charge -0.700 # O - OH | O(H): hemiacetal - set type @atom:188 charge 0.435 # H - HO | H(O): hemiacetal - set type @atom:189 charge 0.060 # C - CO | C(H2O2): acetal OCH2O - set type @atom:190 charge 0.100 # H - HC | H(CHO2): acetal OCH2O - set type @atom:191 charge 0.195 # C - CO | C(H2O2): hemiacetal OCH2OH - set type @atom:192 charge 0.100 # H - HC | H(CHO2): hemiacetal OCH2OH - set type @atom:193 charge 0.160 # C - CO | C(HCO2): acetal OCHRO - set type @atom:194 charge 0.100 # H - HC | H(CHO2): acetal OCHRO - set type @atom:195 charge 0.295 # C - CO | C(HCO2): hemiacetal OCHROH - set type @atom:196 charge 0.100 # H - HC | H(C2O2): hemiacetal OCHROH - set type @atom:197 charge 0.260 # C - CO | C(C2O2): acetal OCRRO - set type @atom:198 charge 0.395 # C - CO | C(C2O2): hemiacetal OCRROH - set type @atom:199 charge 0.085 # C - CA | C(OMe) anisole OPLS/2020 - set type @atom:200 charge -0.335 # S - SH | all-atom S: OPLS-AA/L (JPC B 2001, 105, 6474) - set type @atom:201 charge -0.470 # S - SH | S IN H2S JPC,90,6379 (1986) - set type @atom:202 charge -0.335 # S - S~ | all-atom S: sulfides OPLS-AA/L - set type @atom:203 charge -0.2175 # S - S~ | all-atom S: disulfides OPLS-AA/L - set type @atom:204 charge 0.155 # H - HS | all-atom H(S): thiols (mod 11/99) - set type @atom:205 charge 0.235 # H - HS | H IN H2S JPC,90,6379 (1986) - set type @atom:206 charge 0.060 # C - CT | all-atom C: CH2, thiols - set type @atom:207 charge 0.120 # C - CT | all-atom C: CH, thiols - set type @atom:208 charge 0.180 # C - CT | all-atom C: C, thiols - set type @atom:209 charge -0.0125 # C - CT | all-atom C: CH3, sulfides OPLS-AA/L - set type @atom:210 charge 0.0475 # C - CT | all-atom C: CH2, sulfides OPLS-AA/L - set type @atom:211 charge 0.1175 # C - CT | all-atom C: CH, sulfides OPLS-AA/L - set type @atom:212 charge 0.1675 # C - CT | all-atom C: C, sulfides OPLS-AA/L - set type @atom:213 charge 0.0375 # C - CT | all-atom C: CH3, disulfides - set type @atom:214 charge 0.0975 # C - CT | all-atom C: CH2, disulfides - set type @atom:215 charge 0.1575 # C - CT | all-atom C: CH, disulfides - set type @atom:216 charge 0.2175 # C - CT | all-atom C: C, disulfides - set type @atom:217 charge 0.000 # C - CT | all-atom C: CH3, methanethiol - set type @atom:218 charge 0.200 # C - CT | C in CH2OH - benzyl alcohols - set type @atom:219 charge 0.260 # C - CT | C in CHROH - benzyl alcohols - set type @atom:220 charge 0.320 # C - CT | C in CR2OH - benzyl alcohols - set type @atom:221 charge -0.055 # C - CA | C(CH2OH) - benzyl alcohols, nitriles - set type @atom:222 charge -0.320 # S - S~ | S in thioanisoles OPLS-AA/L - set type @atom:223 charge 0.080 # C - CT | C in RCH2NH2 and Gly CA (See 900 for amines) - set type @atom:224 charge 0.140 # C - CT | C in R2CHNH2 and Ala CA - set type @atom:225 charge 0.200 # C - CT | C in R3CNH2 and Aib CA - set type @atom:226 charge -0.120 # Cl - Cl | chloroalkene Cl (ClH-C=) - see also 398 - set type @atom:227 charge 0.005 # C - CM | chloroalkene C (ClH-C=) - set type @atom:228 charge 0.1025 # C - CA | C(SMe) thioanisole - set type @atom:229 charge 0.140 # C - CT | C on N: secondary N-CHR2 amide - set type @atom:230 charge 0.200 # C - CT | C on N: secondary N-CR3 amide - set type @atom:231 charge 0.700 # C - C~ | C: C=O in benzophenone - set type @atom:232 charge 0.565 # C - C~ | C: C=O in benzaldehyde - set type @atom:233 charge 0.585 # C - C~ | C: C=O in acetophenone - set type @atom:234 charge 0.615 # C - C~ | C: C=O in benzamide - set type @atom:235 charge 0.500 # C - C~ | C: C=O in amide. Acyl R in amides - set type @atom:236 charge -0.500 # O - O~ | O: C=O in amide. is neutral - use - set type @atom:237 charge -0.760 # N - N~ | N: primary amide. alkane parameters. - set type @atom:238 charge -0.500 # N - N~ | N: secondary amide 279 for formyl H. - set type @atom:239 charge -0.140 # N - N~ | N: tertiary amide NEW TERT AMIDE PARAMETERS: - set type @atom:240 charge 0.380 # H - H~ | H on N: primary amide see 1035-1045 - set type @atom:241 charge 0.300 # H - H~ | H on N: secondary amide - set type @atom:242 charge 0.020 # C - CT | C on N: secondary N-Me amide - set type @atom:243 charge -0.110 # C - CT | C on N: tertiary N-Me amide - set type @atom:244 charge 0.080 # C - CT | C on N: secondary N-CH2R amide - set type @atom:245 charge -0.050 # C - CT | C on N: tertiary N-CH2R amide (Pro Cdelta) - set type @atom:246 charge 0.010 # C - CT | C on N: tertiary N-CHR2 amide (Pro Calpha) - set type @atom:247 charge 0.142 # C - C~ | C in O=C(NH2)2 Urea - set type @atom:248 charge -0.390 # O - O~ | O in O=C(NH2)2 Urea Isr. J. Chem - set type @atom:249 charge -0.542 # N - N~ | N in O=C(NH2)2 Urea 33, 323 (93) - set type @atom:250 charge 0.333 # H - H~ | H in O=C(NH2)2 Urea - set type @atom:251 charge -0.490 # N - N~ | N in imide - set type @atom:252 charge 0.420 # C - C~ | C(=O) in imide - set type @atom:253 charge -0.420 # O - O~ | O in imide - set type @atom:254 charge 0.370 # H - H~ | H(N) in imide - set type @atom:255 charge 0.060 # H - HC | H(C) in formimide - set type @atom:256 charge -0.120 # C - CT | C in CH3 imide - set type @atom:257 charge -0.060 # C - CT | C in RCH2 imide - set type @atom:258 charge 0.000 # C - CT | C in R2CH imide - set type @atom:259 charge 0.060 # C - CT | C in R3C imide - set type @atom:260 charge 0.035 # C - CA | C(CN) benzonitrile cyano - set type @atom:261 charge 0.395 # C - CZ | C(N) benzonitrile - set type @atom:262 charge -0.430 # N - NZ | N benzonitrile - set type @atom:263 charge 0.180 # C - CA | C(Cl) chlorobenzene - set type @atom:264 charge -0.180 # Cl - Cl | Cl chlorobenzene - set type @atom:265 charge -0.385 # N - N~ | N: N-phenylacetamide - set type @atom:266 charge 0.085 # C - CA | ipso C in N-phenylacetamide - set type @atom:267 charge 0.520 # C - C~ | Co in CCOOH carboxylic acid - set type @atom:268 charge -0.530 # O - OH | Oh in CCOOH R in RCOOH is - set type @atom:269 charge -0.440 # O - O~ | Oc in CCOOH neutral; use 135-140 - set type @atom:270 charge 0.450 # H - HO | H in CCOOH - set type @atom:271 charge 0.700 # C - C~ | C in COO- carboxylate - set type @atom:272 charge -0.800 # O - O2 | O: O in COO- carboxylate - set type @atom:273 charge -0.280 # C - CT | C: CH3, carboxylate ion - set type @atom:274 charge -0.220 # C - CT | C: CH2, carboxylate ion - set type @atom:275 charge -0.160 # C - CT | C: CH, carboxylate ion - set type @atom:276 charge -0.100 # C - CT | C: C, carboxylate ion - set type @atom:277 charge 0.450 # C - C~ | AA C: aldehyde & acyl halide - for C-alpha use - set type @atom:278 charge -0.450 # O - O~ | AA O: aldehyde & acyl halide - 135-139 - set type @atom:279 charge 0.000 # H - HC | AA H-alpha in aldehyde & formamide - set type @atom:280 charge 0.470 # C - C~ | AA C: ketone - for C-alpha use - set type @atom:281 charge -0.470 # O - O~ | AA O: ketone - 135-139 - set type @atom:282 charge 0.060 # H - HC | AA H on C-alpha in ketone & aldehyde & acyl halide - set type @atom:283 charge 0.040 # C - CT | AA C-alpha on C-terminal ALA - set type @atom:284 charge -0.020 # C - CT | AA C-alpha on C-terminal GLY - set type @atom:285 charge -0.090 # C - CT | AA C-alpha on C-terminal PRO - set type @atom:286 charge -0.40 # N - N3 | N (NH4+) JPC,90,2174 (1986) N3 sigma and eps changed 5/ - set type @atom:287 charge -0.30 # N - N3 | N (RNH3+) " - set type @atom:288 charge 0.00 # N - N3 | N (R4N+) " Ammonium Ions - set type @atom:289 charge 0.35 # H - H3 | H (NH4+) " see also 940-945, - set type @atom:290 charge 0.33 # H - H3 | H (RNH3+) " 1120-1130, 309-310 - set type @atom:291 charge 0.130 # C - CT | C in CH3NH3+ - set type @atom:292 charge 0.190 # C - CT | C in RCH2NH3+ & CA in N-term Gly - set type @atom:293 charge 0.250 # C - CT | C in R2CHNH3+ & CA in N-term Ala, etc. - set type @atom:294 charge 0.310 # C - CT | C in R3CNH3+ - set type @atom:295 charge 0.230 # C - CT | AA:C-alpha in N-term PRO - set type @atom:296 charge 0.170 # C - CT | AA:C-delta in N-term PRO - set type @atom:297 charge 0.110 # C - CT | CT in CH3NH2+R - set type @atom:298 charge 0.090 # C - CT | AA C-alpha in Gly zwitterion - set type @atom:299 charge 0.150 # C - CT | AA C-alpha in Ala zwitterion - set type @atom:300 charge -0.800 # N - N2 | N: guanidinium NH2 - set type @atom:301 charge 0.460 # H - H3 | H: guanidinium NH2 - set type @atom:302 charge 0.640 # C - CA | C: guanidinium C+ - set type @atom:303 charge -0.700 # N - N2 | N: guanidinium NHR - set type @atom:304 charge 0.440 # H - H3 | H: guanidinium NHR - set type @atom:305 charge 0.200 # C - CT | C: CH3, methylguanidinium - set type @atom:306 charge -0.110 # C - CT | C: CH3, ethylguanidinium - set type @atom:307 charge 0.190 # C - CT | C: CH2(D), ARG, ethylguanidinium - set type @atom:308 charge -0.050 # C - CT | C: CH2(G), ARG - set type @atom:309 charge -0.20 # N - N3 | N (R2NH2+) - set type @atom:310 charge 0.31 # H - H3 | H (R2NH2+) - set type @atom:311 charge -0.46 # N - NC | DAP N1 Diamino- - set type @atom:312 charge 0.36 # C - CA | DAP C2 pyridine - set type @atom:313 charge -0.85 # N - N2 | DAP N-amine - set type @atom:314 charge 0.37 # H - H~ | DAP H-amine - set type @atom:315 charge -0.15 # C - CA | DAP C3 - set type @atom:316 charge 0.10 # H - HA | DAP H3 - set type @atom:317 charge -0.04 # C - CA | DAP C4 - set type @atom:318 charge 0.10 # H - HA | DAP H4 - set type @atom:319 charge -0.60 # N - NA | Uracil N1 -use 938 for nucleoside - set type @atom:320 charge 0.50 # C - C~ | Uracil C2 - set type @atom:321 charge -0.51 # N - NA | Uracil N3 - set type @atom:322 charge 0.45 # C - C~ | Uracil C4 - set type @atom:323 charge -0.07 # C - CM | Uracil C5 - set type @atom:324 charge 0.08 # C - CM | Uracil C6 - set type @atom:325 charge 0.41 # H - H~ | Uracil H-N1 - set type @atom:326 charge -0.40 # O - O~ | Uracil O-C2 - set type @atom:327 charge 0.36 # H - H~ | Uracil H-N3 - set type @atom:328 charge -0.42 # O - O~ | Uracil O-C4 - set type @atom:329 charge 0.10 # H - HC | Uracil H-C5 - set type @atom:330 charge 0.10 # H - HC | Uracil H-C6 Thymine - set type @atom:331 charge -0.14 # C - CT | Thymine C-C5 - set type @atom:332 charge 0.08 # H - HC | Thymine H-CC5 - set type @atom:333 charge -0.56 # N - NA | Cytosine N1 -use 937 for nucleoside - set type @atom:334 charge 0.55 # C - C~ | Cytosine C2 - set type @atom:335 charge -0.54 # N - NC | Cytosine N3 - set type @atom:336 charge 0.46 # C - CA | Cytosine C4 Nucleotide base - set type @atom:337 charge -0.06 # C - CM | Cytosine C5 parameters: - set type @atom:338 charge 0.10 # C - CM | Cytosine C6 JACS,113,2810(1991) - set type @atom:339 charge 0.38 # H - H~ | Cytosine H-N1 - set type @atom:340 charge -0.48 # O - O~ | Cytosine O-C2 - set type @atom:341 charge -0.79 # N - N2 | Cytosine N-C4 - set type @atom:342 charge 0.385 # H - H~ | Cytosine H-NC4/N3 - set type @atom:343 charge 0.355 # H - H~ | Cytosine H-NC4/C5 - set type @atom:344 charge 0.10 # H - HC | Cytosine H-C5 - set type @atom:345 charge 0.10 # H - HA | Cytosine H-C6 - set type @atom:346 charge -0.53 # N - NC | Adenine N1 - set type @atom:347 charge 0.22 # C - CQ | Adenine C2 - set type @atom:348 charge -0.55 # N - NC | Adenine N3 - set type @atom:349 charge 0.38 # C - CB | Adenine C4 - set type @atom:350 charge 0.15 # C - CB | Adenine C5 - set type @atom:351 charge 0.44 # C - CA | Adenine C6 - set type @atom:352 charge -0.49 # N - NB | Adenine N7 Guanine - set type @atom:353 charge 0.20 # C - CR | Adenine C8 Guanine - set type @atom:354 charge -0.50 # N - NA | Adenine N9 Guanine -use 936 for - set type @atom:355 charge 0.20 # H - HA | Adenine H-C2 nucleoside - set type @atom:356 charge -0.81 # N - N2 | Adenine N-C6 - set type @atom:357 charge 0.385 # H - H~ | Adenine H-NC6/N1 - set type @atom:358 charge 0.355 # H - H~ | Adenine H-NC6/C5 - set type @atom:359 charge 0.20 # H - HA | Adenine H-C8 Guanine - set type @atom:360 charge 0.35 # H - H~ | Adenine H-N9 Guanine - set type @atom:361 charge -0.56 # N - NA | Guanine N1 - set type @atom:362 charge 0.46 # C - CA | Guanine C2 - set type @atom:363 charge -0.51 # N - NC | Guanine N3 - set type @atom:364 charge 0.34 # C - CB | Guanine C4 - set type @atom:365 charge 0.12 # C - CB | Guanine C5 - set type @atom:366 charge 0.52 # C - C~ | Guanine C6 - set type @atom:367 charge 0.38 # H - H~ | Guanine H-N1 - set type @atom:368 charge -0.80 # N - N2 | Guanine N-C2 - set type @atom:369 charge 0.40 # H - H~ | Guanine H-NC2 - set type @atom:370 charge -0.51 # O - O~ | Guanine O-C6 - set type @atom:371 charge -0.01 # C - CT | 9-Me A or G C-N9 - set type @atom:372 charge 0.12 # H - HC | 9-Me A or G H-CN9 - set type @atom:373 charge -0.01 # C - CT | 1-Me U or T C-N1 - set type @atom:374 charge 0.14 # H - HC | 1-Me U or T H-CN1 - set type @atom:375 charge -0.01 # C - CT | 1-Me Cytosine C-N1 - set type @atom:376 charge 0.13 # H - HC | 1-Me Cytosine H-CN1 - set type @atom:377 charge -0.64 # N - NA | CytH+ N1 Use AT = N* for nucleoside. - set type @atom:378 charge 0.65 # C - C~ | CytH+ C2 - set type @atom:379 charge -0.74 # N - NA | CytH+ N3 Protonated cytosine. - set type @atom:380 charge 0.66 # C - CA | CytH+ C4 - set type @atom:381 charge -0.06 # C - CM | CytH+ C5 - set type @atom:382 charge 0.10 # C - CM | CytH+ C6 - set type @atom:383 charge 0.49 # H - H~ | CytH+ H-N1 - set type @atom:384 charge -0.30 # O - O~ | CytH+ O-C2 - set type @atom:385 charge 0.48 # H - H~ | CytH+ H-N3 - set type @atom:386 charge -0.81 # N - N2 | CytH+ N-C4 - set type @atom:387 charge 0.46 # H - H~ | CytH+ H-NC4/N3 - set type @atom:388 charge 0.43 # H - H~ | CytH+ H-NC4/C5 - set type @atom:389 charge 0.14 # H - HA | CytH+ H-C5 - set type @atom:390 charge 0.14 # H - HA | CytH+ H-C6 - set type @atom:391 charge 0.01 # C - CT | 1-Me CytH+ C-N1 - set type @atom:392 charge 0.16 # H - HC | 1-Me CytH+ H-CN1 - set type @atom:393 charge 0.780 # P - P~ | P dimethylphosphate anion - set type @atom:394 charge -0.660 # O - O2 | O(=) " OPLS UA - set type @atom:395 charge -0.430 # O - OS | O " see 440 - set type @atom:396 charge 0.020 # C - CT | C in CH3 " for AA - set type @atom:397 charge 0.18 # C - CM | F3C-C5 thymine; trifluorothymine - set type @atom:398 charge -0.060 # Cl - Cl | chloroalkene Cl (Cl2-C=) - tentative - set type @atom:399 charge 0.120 # C - CM | chloroalkene C (Cl2-C=) - tentaive - # - set type @atom:400 charge -1.0 # F - F~ | F- - set type @atom:401 charge -1.0 # Cl - Cl | Cl- - set type @atom:402 charge -1.0 # Br - Br | Br- - set type @atom:403 charge -1.0 # I - I~ | I- 400-410 new OPLS: - set type @atom:405 charge 1.0 # N - N3 | NH4+ K Jensen - set type @atom:406 charge 1.0 # Li - Li | Li+ JCTC 2, 1499 (2006) - set type @atom:407 charge 1.0 # Na - Na | Na+ - set type @atom:408 charge 1.0 # K - K~ | K+ - set type @atom:409 charge 1.0 # Rb - Rb | Rb+ - set type @atom:410 charge 1.0 # Cs - Cs | Cs+ - # Old ion parameters: - # 400 09 F -1.0 2.73295 0.72000 F- JACS 106, 903 (1984) - # 401 17 Cl -1.0 4.41724 0.11779 Cl- JACS 106, 903 (1984) - # 402 35 Br -1.0 4.62376 0.09000 Br- JACS 107, 7793(1985) - # 403 53 I -1.0 5.40000 0.07000 I- JACS 120, 5104(1998) - # 404 03 Li 1.0 1.25992 6.25000 Li+ JACS 106, 903 (1984) - # 405 11 Na 1.0 1.89744 1.60714 Na+ JACS 106, 903 (1984) - # 406 03 Li 1.00 2.126452 0.018279 Li+ - # 407 11 Na 1.00 3.330445 0.002772 Na+ Aqvist's cation - # 408 19 K 1.00 4.934628 0.000328 K+ parameters: - # 409 37 Rb 1.00 5.621773 0.000171 Rb+ JPC,94, 8021 (90) - # 410 55 Cs 1.00 6.715999 0.000081 Cs+ - set type @atom:411 charge 2.00 # Mg - Mg | Mg++ - set type @atom:412 charge 2.00 # Ca - Ca | Ca++ - set type @atom:413 charge 2.00 # Sr - Sr | Sr++ - set type @atom:414 charge 2.00 # Ba - Ba | Ba++ - # - set type @atom:415 charge -0.40 # C - C3 | C in CH3S- thiolate - set type @atom:416 charge 0.10 # H - HC | H in CH3S- - set type @atom:417 charge -0.90 # S - SH | S in CH3S- - set type @atom:418 charge -0.20 # C - C3 | C in CH3O- alkoxide - set type @atom:419 charge 0.06 # H - HC | H in CH3O- - set type @atom:420 charge -0.98 # O - OH | O in CH3O- - set type @atom:421 charge -1.07 # C - CT | C1 in CH2CN- RCN- - set type @atom:422 charge 0.19 # H - HC | H in CH2CN- - set type @atom:423 charge 0.51 # C - CZ | C2 in CH2CN- JACS 111, - set type @atom:424 charge -0.82 # N - NZ | N in CH2CN- 4190 (89) - set type @atom:425 charge -0.30 # C - C3 | C in CH3NH- - set type @atom:426 charge 0.07 # H - HC | HC in CH3NH- RNH- - set type @atom:427 charge -1.31 # N - NC | N in CH3NH- - set type @atom:428 charge 0.40 # H - H~ | HN in CH3NH- - set type @atom:429 charge -0.40 # C - C3 | C2 in CH3CH2- RCH2- - set type @atom:430 charge 0.08 # H - HC | H in CH3CH2- - set type @atom:431 charge 0.00 # C - CT | C1 in CH3CH2- - set type @atom:432 charge 0.07 # H - HC | H1 in CH3CH2- - set type @atom:433 charge -0.98 # He - LP | LP in CH3CH2- - set type @atom:434 charge -1.300 # O - OH | O in OH- Hyroxide O-H = 0.953 A - set type @atom:435 charge 0.300 # H - HO | H in OH- JACS 108, 2517 (86) - set type @atom:436 charge 2.500 # U - U~ | U in UO2+ J Mol Struct 366, 55 (96) - set type @atom:437 charge -0.250 # O - OU | O in UO2+ r(U-O) = 1.80 A - set type @atom:438 charge 0.27 # C - CT | C in dimetyl phosphate - set type @atom:439 charge -0.865 # O - OS | O-(POn)2 in GTP (JT-R 4/4/05) - set type @atom:440 charge 1.62 # P - P~ | P in Me2PO4- - set type @atom:441 charge -0.92 # O - O2 | O= in " - set type @atom:442 charge -0.60 # O - OS | O in " dimethyl - set type @atom:443 charge 0.30 # C - CT | C in " phosphate - set type @atom:444 charge -0.03 # H - HC | H in " 6-31+G* CHELPG - set type @atom:445 charge 1.92 # P - P~ | P in MeOPO3-- - set type @atom:446 charge -1.12 # O - O2 | O= in " - set type @atom:447 charge -0.70 # O - OS | O in " methyl phosphate - set type @atom:448 charge 0.44 # C - CT | C in " 6-31+G* CHELPG - set type @atom:449 charge -0.10 # H - HC | H in " - set type @atom:450 charge 1.62 # P - P~ | P in MePO3Me- - set type @atom:451 charge -0.97 # O - O2 | O= in " - set type @atom:452 charge -0.63 # O - OS | O in " methyl - set type @atom:453 charge 0.28 # C - CT | C(O) " methylphosphonate - set type @atom:454 charge -0.02 # H - HC | H(CO) " 6-31+G* CHELPG - set type @atom:455 charge -0.51 # C - CT | C(P) " - set type @atom:456 charge 0.08 # H - HC | H(CP) " - set type @atom:457 charge -0.14 # C - CA | Cipso benzyl methylphosphonate - set type @atom:458 charge 0.32 # C - CT | C(O) " " - set type @atom:459 charge 0.02 # H - HC | H(CO) " " - set type @atom:460 charge -0.04 # C - CA | Cipso methyl benzylphosphonate - set type @atom:461 charge -0.47 # C - CT | C(P) " " - set type @atom:462 charge 0.12 # H - HC | H(CP) " " - set type @atom:463 charge 0.14 # C - CA | Cipso C6H5OPO3(2-) use with 445-7 - set type @atom:464 charge 0.24 # C - CT | C6(R2) of barbiturate - set type @atom:465 charge 0.490 # C - C~ | AA C: esters - for R on C=O, use - set type @atom:466 charge -0.410 # O - O~ | AA =O: esters ketone params (see 280-282) - set type @atom:467 charge -0.330 # O - OS | AA -OR: ester - - set type @atom:468 charge 0.160 # C - CT | methoxy C in esters - see also 490-492 OPLS/2020 - set type @atom:469 charge 0.030 # H - HC | alkoxy H's in esters - set type @atom:470 charge 0.635 # C - C~ | Co in benzoic acid - set type @atom:471 charge 0.605 # C - C~ | Co in methyl benzoate, aryl ester - set type @atom:472 charge 0.135 # C - CA | Cipso phenyl ester - set type @atom:473 charge -0.215 # O - OS | AA -OR phenyl ester - set type @atom:474 charge 1.48 # S - SY | S in sulfonamide - set type @atom:475 charge -0.68 # O - OY | O in sulfonamide - set type @atom:476 charge -0.54 # C - CT | CH3 attached to S of sulfonamide - set type @atom:477 charge 0.18 # H - HC | H of Me attached to S of sulfonamide - set type @atom:478 charge -1.00 # N - N~ | N: primary amide of sulfonamide - set type @atom:479 charge 0.44 # H - H~ | H on N: primary sulfonamide - set type @atom:480 charge -0.80 # N - N~ | N secondary amide of sulfonamide - set type @atom:481 charge 0.41 # H - H~ | H on N: secondary sulfonamide - set type @atom:482 charge 0.18 # C - CT | alpha CH3-N of sulfonamide - set type @atom:483 charge 0.03 # H - HC | H of alpha CH3-N of sulfonamide - set type @atom:484 charge 0.39 # C - CT | alpha CH2-N of sulfonamide - set type @atom:485 charge -0.06 # H - HC | H of alpha CH2-N of sulfonamide - set type @atom:486 charge -0.18 # C - CT | beta CH3 of N-ethyl sulfonamide - set type @atom:487 charge 0.06 # H - HC | H of beta CH3 of N-ethyl sulfonamide - set type @atom:488 charge 0.00 # C - CA | benzene C attached to S of sulfonamide - set type @atom:489 charge 0.03 # C - CA | benzene C attached to S of alkyl aryl sulfoxide - set type @atom:490 charge 0.19 # C - CT | C(H2OS) ethyl ester - set type @atom:491 charge 0.22 # C - CT | C(HOS) i-pr ester - set type @atom:492 charge 0.25 # C - CT | C(OS) t-bu ester - set type @atom:493 charge 1.374 # S - SY | S in sulfone - set type @atom:494 charge -0.687 # O - OY | O in sulfone - set type @atom:495 charge 0.245 # S - SZ | alkyl aryl sulfoxide - all atom - set type @atom:496 charge 0.130 # S - SZ | sulfoxide - all atom - set type @atom:497 charge -0.420 # O - OY | sulfoxide - all atom - set type @atom:498 charge -0.035 # C - CT | CH3 all-atom C: sulfoxide - set type @atom:499 charge 0.025 # C - CT | CH2 all-atom C: sulfoxide - set type @atom:500 charge 0.075 # C - CS | CG in TRP - set type @atom:501 charge -0.055 # C - CB | CD C in TRP - set type @atom:502 charge 0.130 # C - CN | CE C in TRP - set type @atom:503 charge -0.570 # N - NA | NE in TRP - set type @atom:504 charge 0.420 # H - H~ | H on NE in TRP - set type @atom:505 charge -0.005 # C - CT | CB in HIS - set type @atom:506 charge 0.295 # C - CR | CE1 in HID, HIE - set type @atom:507 charge -0.015 # C - CV | CD2 in HID, CG in HIE - set type @atom:508 charge 0.015 # C - CW | CG in HID, CD2 in HIE - set type @atom:509 charge 0.385 # C - CR | CE1 in HIP - set type @atom:510 charge 0.215 # C - CX | CG, CD2 in HIP - set type @atom:511 charge -0.490 # N - NB | NE in HID, ND in HIE - set type @atom:512 charge -0.540 # N - NA | N in HIP - set type @atom:513 charge 0.460 # H - H~ | H on N in HIP - set type @atom:514 charge -0.115 # C - CW | CD1 in TRP - set type @atom:515 charge 0.055 # C - CT | all-atom C: CH, isopropyl benzene - set type @atom:516 charge 0.115 # C - CT | all-atom C: C, t-butyl benzene - set type @atom:517 charge -0.030 # C - CM | vinyl ether HCOR - set type @atom:518 charge 0.085 # C - CM | vinyl ether RCOR - set type @atom:519 charge 0.000 # C - C! | biphenyl C1 - set type @atom:520 charge -0.678 # N - NC | N in pyridine 6-31G* - set type @atom:521 charge 0.473 # C - CA | C1 in pyridine CHELPG - set type @atom:522 charge -0.447 # C - CA | C2 in pyridine charges - set type @atom:523 charge 0.227 # C - CA | C3 in pyridine for - set type @atom:524 charge 0.012 # H - HA | H1 in pyridine 520-656 - set type @atom:525 charge 0.155 # H - HA | H2 in pyridine - set type @atom:526 charge 0.065 # H - HA | H3 in pyridine - set type @atom:527 charge -0.468 # N - NC | N in pyrazine - set type @atom:528 charge 0.192 # C - CA | C in pyrazine - set type @atom:529 charge 0.042 # H - HA | H in pyrazine - set type @atom:530 charge -0.839 # N - NC | N in pyrimidine - set type @atom:531 charge 0.874 # C - CQ | C2 in pyrimidine - set type @atom:532 charge 0.653 # C - CA | C4 in pyrimidine - set type @atom:533 charge -0.689 # C - CA | C5 in pyrimidine - set type @atom:534 charge -0.032 # H - HA | H2 in pyrimidine - set type @atom:535 charge 0.011 # H - HA | H4 in pyrimidine - set type @atom:536 charge 0.197 # H - HA | H5 in pyrimidine - set type @atom:537 charge -0.331 # N - NC | N in pyridazine - set type @atom:538 charge 0.378 # C - CA | C3 in pyridazine - set type @atom:539 charge -0.160 # C - CA | C4 in pyridazine - set type @atom:540 charge -0.009 # H - HA | H3 in pyridazine - set type @atom:541 charge 0.122 # H - HA | H4 in pyridazine - set type @atom:542 charge -0.239 # N - NA | N in pyrrole - set type @atom:543 charge -0.163 # C - CW | C2 in pyrrole - set type @atom:544 charge -0.149 # C - CS | C3 in pyrrole - set type @atom:545 charge 0.317 # H - H~ | H1 in pyrrole - set type @atom:546 charge 0.155 # H - HA | H2 in pyrrole - set type @atom:547 charge 0.118 # H - HA | H3 in pyrrole - set type @atom:548 charge -0.059 # N - NA | N1 in pyrazole - set type @atom:549 charge -0.491 # N - NB | N2 in pyrazole - set type @atom:550 charge 0.246 # C - CU | C3 in pyrazole - set type @atom:551 charge -0.320 # C - CS | C4 in pyrazole - set type @atom:552 charge -0.034 # C - CW | C5 in pyrazole - set type @atom:553 charge 0.301 # H - H~ | H1 in pyrazole - set type @atom:554 charge 0.072 # H - HA | H3 in pyrazole - set type @atom:555 charge 0.150 # H - HA | H4 in pyrazole - set type @atom:556 charge 0.135 # H - HA | H5 in pyrazole - set type @atom:557 charge -0.257 # N - NA | N1 in imidazole - set type @atom:558 charge 0.275 # C - CR | C2 in imidazole - set type @atom:559 charge -0.563 # N - NB | N3 in imidazole - set type @atom:560 charge 0.185 # C - CV | C4 in imidazole - set type @atom:561 charge -0.286 # C - CW | C5 in imidazole - set type @atom:562 charge 0.306 # H - H~ | H1 in imidazole - set type @atom:563 charge 0.078 # H - HA | H2 in imidazole - set type @atom:564 charge 0.075 # H - HA | H4 in imidazole - set type @atom:565 charge 0.187 # H - HA | H5 in imidazole - set type @atom:566 charge -0.190 # O - OA | O in furan - set type @atom:567 charge -0.019 # C - CW | C2 in furan - set type @atom:568 charge -0.154 # C - CS | C3 in furan - set type @atom:569 charge 0.142 # H - HA | H2 in furan - set type @atom:570 charge 0.126 # H - HA | H3 in furan - set type @atom:571 charge -0.257 # O - OS | O in oxazole - set type @atom:572 charge 0.511 # C - CR | C2 in oxazole - set type @atom:573 charge -0.590 # N - NB | N in oxazole - set type @atom:574 charge 0.169 # C - CV | C4 in oxazole - set type @atom:575 charge -0.148 # C - CW | C5 in oxazole - set type @atom:576 charge 0.043 # H - HA | H2 in oxazole - set type @atom:577 charge 0.091 # H - HA | H4 in oxazole - set type @atom:578 charge 0.181 # H - HA | H5 in oxazole - set type @atom:579 charge -0.122 # O - OS | O in isoxazole - set type @atom:580 charge -0.413 # N - NB | N in isoxazole - set type @atom:581 charge 0.405 # C - CU | C3 in isoxazole - set type @atom:582 charge -0.455 # C - CS | C4 in isoxazole - set type @atom:583 charge 0.250 # C - CW | C5 in isoxazole - set type @atom:584 charge 0.053 # H - HA | H3 in isoxazole - set type @atom:585 charge 0.184 # H - HA | H4 in isoxazole - set type @atom:586 charge 0.098 # H - HA | H5 in isoxazole - set type @atom:587 charge -0.500 # N - NA | N1 in indole - set type @atom:588 charge 0.001 # C - CW | C2 in indole - set type @atom:589 charge -0.390 # C - CS | C3 in indole - set type @atom:590 charge -0.270 # C - CA | C4 in indole - set type @atom:591 charge -0.127 # C - CA | C5 in indole - set type @atom:592 charge -0.108 # C - CA | C6 in indole - set type @atom:593 charge -0.258 # C - CA | C7 in indole - set type @atom:594 charge 0.220 # C - CW | C8 in indole - set type @atom:595 charge 0.225 # C - CS | C9 in indole - set type @atom:596 charge 0.376 # H - H~ | H1 in indole - set type @atom:597 charge 0.147 # H - HA | H2 in indole - set type @atom:598 charge 0.172 # H - HA | H3 in indole - set type @atom:599 charge 0.155 # H - HA | H4 in indole - set type @atom:600 charge 0.107 # H - HA | H5 in indole - set type @atom:601 charge 0.110 # H - HA | H6 in indole - set type @atom:602 charge 0.140 # H - HA | H7 in indole - set type @atom:603 charge -0.694 # N - NC | N1 in quinoline - set type @atom:604 charge 0.425 # C - CA | C2 in quinoline - set type @atom:605 charge -0.359 # C - CA | C3 in quinoline - set type @atom:606 charge -0.008 # C - CA | C4 in quinoline - set type @atom:607 charge -0.197 # C - CA | C5 in quinoline - set type @atom:608 charge -0.112 # C - CA | C6 in quinoline - set type @atom:609 charge -0.070 # C - CA | C7 in quinoline - set type @atom:610 charge -0.307 # C - CA | C8 in quinoline - set type @atom:611 charge 0.563 # C - CA | C9 in quinoline - set type @atom:612 charge -0.051 # C - CA | C10 in quinoline - set type @atom:613 charge 0.028 # H - HA | H2 in quinoline - set type @atom:614 charge 0.146 # H - HA | H3 in quinoline - set type @atom:615 charge 0.119 # H - HA | H4 in quinoline - set type @atom:616 charge 0.133 # H - HA | H5 in quinoline - set type @atom:617 charge 0.113 # H - HA | H6 in quinoline - set type @atom:618 charge 0.114 # H - HA | H7 in quinoline - set type @atom:619 charge 0.157 # H - HA | H8 in quinoline - set type @atom:620 charge -0.760 # N - NC | N1 in purine (9H) - set type @atom:621 charge 0.679 # C - CQ | C2 in purine - set type @atom:622 charge -0.788 # N - NC | N3 in purine - set type @atom:623 charge 0.736 # C - CB | C4 in purine - set type @atom:624 charge 0.038 # C - CB | C5 in purine - set type @atom:625 charge 0.343 # C - CA | C6 in purine - set type @atom:626 charge -0.642 # N - NB | N7 in purine - set type @atom:627 charge 0.452 # C - CR | C8 in purine - set type @atom:628 charge -0.682 # N - NA | N9 in purine - set type @atom:629 charge 0.024 # H - HA | H2 in purine - set type @atom:630 charge 0.101 # H - HA | H6 in purine - set type @atom:631 charge 0.086 # H - HA | H8 in purine - set type @atom:632 charge 0.413 # H - H~ | H9 in purine - set type @atom:633 charge -0.030 # S - SA | S in thiazole OPLS-AA/L - set type @atom:634 charge 0.242 # C - CR | C2 in thiazole - set type @atom:635 charge -0.515 # N - NB | N in thiazole - set type @atom:636 charge 0.228 # C - CV | C4 in thiazole - set type @atom:637 charge -0.299 # C - CW | C5 in thiazole - set type @atom:638 charge 0.101 # H - HA | H2 in thiazole - set type @atom:639 charge 0.068 # H - HA | H4 in thiazole - set type @atom:640 charge 0.205 # H - HA | H5 in thiazole - set type @atom:641 charge -0.951 # N - NC | N in 1,3,5-triazine - set type @atom:642 charge 0.965 # C - CQ | C in 1,3,5-triazine - set type @atom:643 charge -0.014 # H - HA | H in 1,3,5-triazine - set type @atom:644 charge 0.130 # C - CA | C5 in serotonin - set type @atom:645 charge 0.052 # C - CT | C on C3 in serotonin - set type @atom:646 charge -0.599 # N - NC | N in 1,10-phenanthroline - set type @atom:647 charge 0.392 # C - CA | C2 in 1,10-phenanthroline - set type @atom:648 charge -0.348 # C - CA | C3 in 1,10-phenanthroline - set type @atom:649 charge 0.020 # C - CA | C4 in 1,10-phenanthroline - set type @atom:650 charge -0.042 # C - CA | C12 in 1,10-phenanthroline - set type @atom:651 charge 0.347 # C - CA | C11 in 1,10-phenanthroline - set type @atom:652 charge -0.196 # C - CA | C5 in 1,10-phenanthroline - set type @atom:653 charge 0.032 # H - HA | H2 in 1,10-phenanthroline - set type @atom:654 charge 0.146 # H - HA | H3 in 1,10-phenanthroline - set type @atom:655 charge 0.108 # H - HA | H4 in 1,10-phenanthroline - set type @atom:656 charge 0.140 # H - HA | H5 in 1,10-phenanthroline - set type @atom:657 charge 0.122 # N - NA | N1 in 1-methylimidazole - set type @atom:658 charge 0.166 # C - CR | C2 in 1-methylimidazole - set type @atom:659 charge -0.580 # N - NB | N3 in 1-methylimidazole - set type @atom:660 charge 0.173 # C - CV | C4 in 1-methylimidazole - set type @atom:661 charge -0.395 # C - CW | C5 in 1-methylimidazole - set type @atom:662 charge -0.199 # C - CT | C1 in 1-methylimidazole - set type @atom:663 charge 0.118 # H - HA | H2 in 1-methylimidazole - set type @atom:664 charge 0.093 # H - HA | H4 in 1-methylimidazole - set type @atom:665 charge 0.208 # H - HA | H5 in 1-methylimidazole - set type @atom:666 charge 0.098 # H - HC | HC1 in 1-methylimidazole - set type @atom:667 charge -0.139 # C - CT | C1 in 1-ethylimidazole - set type @atom:668 charge -0.079 # C - CT | C1 in 1-isopropylimidazole - set type @atom:669 charge 0.099 # C - CT | C1 in 1-MeO-Me-imidazole - set type @atom:670 charge -0.168 # C - CT | CH3, 2-methyl pyridine - set type @atom:671 charge -0.108 # C - CT | CH2, 2-ethyl pyridine - set type @atom:672 charge -0.189 # C - CT | CH3, 3-methyl pyridazine - set type @atom:673 charge -0.129 # C - CT | CH2, 3-ethyl pyridazine - set type @atom:674 charge -0.169 # C - CT | CH3, 4-methyl pyrimidine - set type @atom:675 charge -0.109 # C - CT | CH2, 4-ethyl pyrimidine - set type @atom:676 charge -0.138 # C - CT | CH3, 2-methyl pyrazine - set type @atom:677 charge -0.078 # C - CT | CH2, 2-ethyl pyrazine - set type @atom:678 charge -0.025 # C - CT | CH3, 2-methyl pyrrole - set type @atom:679 charge 0.035 # C - CT | CH2, 2-ethyl pyrrole - set type @atom:680 charge -0.038 # C - CT | CH3, 2-methyl furan - set type @atom:681 charge 0.022 # C - CT | CH2, 2-ethyl furan - set type @atom:682 charge -0.334 # S - SH | S in 6-mercaptopurine OPLS-AA/L - set type @atom:683 charge 0.255 # H - HS | H(S) in 6-mercaptopurine - set type @atom:684 charge 0.523 # C - CA | C6 in 6-mercaptopurine - set type @atom:685 charge 0.500 # C - C^ | C: C=O beta-lactam - set type @atom:686 charge -0.140 # N - N^ | N: beta-lactam; O is 236 - set type @atom:687 charge 0.2275 # C - CY | CH(N): penicillin - set type @atom:688 charge 0.140 # C - CY | CH(CO): penicillin - set type @atom:689 charge -0.008 # C - CT | CH3, 3-methyl indole - set type @atom:690 charge 0.588 # C - C! | 2-phenyl pyridine C2 - set type @atom:691 charge -0.103 # C - C! | 2-phenyl pyridine C2' - set type @atom:692 charge -0.332 # C - C! | 3-phenyl pyridine C3 - set type @atom:693 charge 0.040 # C - C! | 3-phenyl pyridine C3' - set type @atom:694 charge 0.342 # C - C! | 4-phenyl pyridine C4 - set type @atom:695 charge -0.050 # C - C! | 4-phenyl pyridine C4' - set type @atom:696 charge -0.205 # S - S~ | S in diphenylthioether OPLS-AA/L - set type @atom:697 charge 3.000 # Ac - Ac | Ac+3 Actinide params - - set type @atom:698 charge 4.000 # Th - Th | Th+4 - set type @atom:699 charge 3.000 # Am - Am | Am+3 F. van Veggel - set type @atom:700 charge 0.619 # C - C+ | C+ in t-butyl+ B3LYP/6-31G* - set type @atom:701 charge -0.395 # C - CT | C in t-butyl+ charges - set type @atom:702 charge 0.174 # H - HC | H in t-butyl+ - set type @atom:703 charge 3.000 # La - La | La+3 - set type @atom:704 charge 3.000 # Nd - Nd | Nd+3 Lanthanide params - - set type @atom:705 charge 3.000 # Eu - Eu | Eu+3 F. van Veggel, Chem Eur J - set type @atom:706 charge 3.000 # Gd - Gd | Gd+3 5, 90 (1999). - set type @atom:707 charge 3.000 # Yb - Yb | Yb+3 see also JPC-A 104, 7659 (2000) - set type @atom:708 charge -0.344 # C - CM | C in Cl..CH3..Cl- TS - set type @atom:709 charge -0.628 # Cl - Cl | Cl charges: JACS 117,2024 (95) - set type @atom:710 charge 0.200 # H - HC | H in Cl..CH3..Cl- TS - set type @atom:711 charge -0.12 # C - CY | CH2 C: cyclopropane OPLS-2020 - set type @atom:712 charge -0.06 # C - CY | CHR C: cyclopropane OPLS-2020 - set type @atom:713 charge 0.00 # C - CY | CR2 C: cyclopropane OPLS-2020 - set type @atom:714 charge -0.12 # C - CY | CH2 C: cyclobutane OPLS-2020 - set type @atom:715 charge -0.06 # C - CY | CHR C: cyclobutane OPLS-2020 - set type @atom:716 charge 0.00 # C - CY | CR2 C: cyclobutane OPLS-2020 - set type @atom:718 charge 0.280 # C - CA | C(F) fluorobenzene - set type @atom:719 charge -0.280 # F - F~ | F fluorobenzene - set type @atom:720 charge 0.130 # C - CA | C(F) hexafluorobenzene - set type @atom:721 charge -0.130 # F - F~ | F hexafluorobenzene - set type @atom:722 charge -0.220 # Br - Br | Br alkyl bromide (UA) - set type @atom:723 charge 0.220 # C - C2 | CH2 alkyl bromide (UA) - set type @atom:724 charge 0.150 # C - CA | C(CF3) trifluoromethylbenzene - set type @atom:725 charge 0.450 # C - CT | CF3 " - set type @atom:726 charge -0.200 # F - F~ | F " - set type @atom:727 charge 0.200 # C - CA | C(F) difluorobenzenes - set type @atom:728 charge -0.200 # F - F~ | F difluorobenzenes - set type @atom:729 charge 0.150 # C - CA | C(Br) bromobenzene JCTC 2012, 8, 3895 - set type @atom:730 charge -0.150 # Br - Br | Br bromobenzene - set type @atom:731 charge 0.100 # C - CA | C(I) iodobenzene sigma CA changed to 0.068 - set type @atom:732 charge -0.100 # I - I~ | I iodobenzene in OPLS/2020 - set type @atom:733 charge 0.055 # C - CY | all-atom C: CH, cyclopropyl/butyl benzene - set type @atom:734 charge -0.220 # S - SH | all-atom S: thiophenol (HS is #204) OPLS-AA/L - set type @atom:735 charge 0.065 # C - CA | C(S) thiophenol - set type @atom:736 charge 0.013 # C - CA | CG of Benzamidine - set type @atom:737 charge -0.106 # C - CA | CD of Benzamidine - set type @atom:738 charge -0.090 # C - CA | CE of Benzamidine - set type @atom:739 charge -0.119 # C - CA | CZ of Benzamidine - set type @atom:740 charge 0.141 # H - HA | HD of Benzamidine - set type @atom:741 charge 0.129 # H - HA | HE of Benzamidine - set type @atom:742 charge 0.827 # C - CA | C+ of Benzamidine - set type @atom:743 charge -0.885 # N - N2 | N-H2 of Benzamidine - set type @atom:744 charge 0.426 # H - H~ | H1-N of Benzamidine - set type @atom:745 charge 0.465 # H - H~ | H2-N of Benzamidine - set type @atom:746 charge 0.119 # H - HA | H-CG of Benzamidine - set type @atom:747 charge -0.02 # C - CT | CH3 in neutral MeGDN - set type @atom:748 charge 0.04 # C - CT | CD of neutral ARG - set type @atom:749 charge -0.620 # N - NY | NE " - set type @atom:750 charge -0.785 # N - NC | N1 " " " (HN=CZ) - set type @atom:751 charge -0.785 # N - NY | N2 " " " (H2N-CZ) - set type @atom:752 charge 0.550 # C - CA | CZ " " " - set type @atom:753 charge -0.560 # N - NZ | N IN RCN all-atom nitriles - set type @atom:754 charge 0.460 # C - CZ | C IN RCN " - set type @atom:755 charge -0.080 # C - CT | C of CH3 in CH3CN - set type @atom:756 charge -0.020 # C - CT | C of CH2 in RCH2CN - set type @atom:757 charge 0.040 # C - CT | C of CH in R2CHCN - set type @atom:758 charge 0.100 # C - CT | C of C in R3CCN - set type @atom:759 charge 0.06 # H - HC | HC-CT-CN alpha-H in nitriles - set type @atom:760 charge 0.54 # N - NO | N in nitro R-NO2 - set type @atom:761 charge -0.37 # O - ON | O in nitro R-NO2 - set type @atom:762 charge 0.02 # C - CT | CT-NO2 nitromethane - set type @atom:763 charge 0.06 # H - HC | HC-CT-NO2 alpha-H in nitroalkanes - set type @atom:764 charge 0.08 # C - CT | CT-NO2 nitroethane - set type @atom:765 charge 0.14 # C - CT | CT-NO2 2-nitropropane - set type @atom:766 charge 0.20 # C - CT | CT-NO2 2-methyl-2-nitropropane - set type @atom:767 charge 0.65 # N - NO | N in nitro Ar-NO2 - set type @atom:768 charge 0.09 # C - CA | C(NO2) nitrobenzene - set type @atom:769 charge 0.035 # C - CT | C of CH2 in PhCH2CN - set type @atom:770 charge -0.900 # N - NC | N in neutral benzamidine - set type @atom:771 charge -0.500 # O - O~ | propylene carbonate O - set type @atom:772 charge 0.860 # C - C~ | " C=O Lucienne's - set type @atom:773 charge -0.450 # O - OS | " OS parameters - set type @atom:774 charge 0.210 # C - CT | " C in CH2 - set type @atom:775 charge 0.160 # C - CT | " C in CH - set type @atom:776 charge -0.100 # C - CT | " C in CH3 see also 789 - set type @atom:777 charge 0.030 # H - HC | " H in CH2 - set type @atom:778 charge 0.030 # H - HC | " H in CH - set type @atom:779 charge 0.060 # H - HC | " H in CH3 - set type @atom:780 charge -0.780 # O - OS | O-(POn)2 in GTP (JT-R 10/18/05) - set type @atom:781 charge 0.9684 # P - P+ | phosphonium R4P+ - set type @atom:782 charge -0.5081 # C - CT | CH3PR3+ 6-31G* CHELPG - set type @atom:783 charge -0.0080 # C - CT | RCH2PR3+ - set type @atom:784 charge 0.1720 # H - HC | H in CH3PR3+ - set type @atom:785 charge 1.3400 # P - P~ | P in PF6- - set type @atom:786 charge -0.3900 # F - F~ | F in PF6- - set type @atom:787 charge 0.794 # N - N~ | N in NO3- F. van Veggel - set type @atom:788 charge -0.598 # O - O~ | O in NO3- r(NO) = - set type @atom:789 charge 0.180 # C - CT | methoxy C in carbonate - set type @atom:790 charge 0.150 # C - CA | C(CF3) trifluoromethylbenzene test - set type @atom:791 charge 0.450 # C - CF | CF3 " test - set type @atom:792 charge -0.200 # F - F~ | F " test - set type @atom:793 charge 0.380 # C - CA | C-ipso phenylguanidinium ion - set type @atom:794 charge 0.030 # H - HC | H(COR): alpha H ether 2020 for CH3-O-R - set type @atom:798 charge 0.00 # C - CT | CH4 all-atom C: q = 0 - set type @atom:799 charge 0.00 # H - HC | H all-atom H: q = 0 - set type @atom:900 charge -0.900 # N - NT | N primary amines - set type @atom:901 charge -0.780 # N - NT | N secondary amines - set type @atom:902 charge -0.630 # N - NT | N tertiary amines - set type @atom:903 charge 0.000 # C - CT | CH3(N) primary aliphatic amines, H(C) type 911 - set type @atom:904 charge 0.020 # C - CT | CH3(N) secondary aliphatic amines, H(C) type 911 - set type @atom:905 charge 0.030 # C - CT | CH3(N) tertiary aliphatic amines, H(C) type 911 - set type @atom:906 charge 0.060 # C - CT | CH2(N) primary aliphatic amines, H(C) type 911 - set type @atom:907 charge 0.080 # C - CT | CH2(N) secondary aliphatic amines, H(C) type 911 - set type @atom:908 charge 0.090 # C - CT | CH2(N) tertiary aliphatic amines, H(C) type 911 - set type @atom:909 charge 0.360 # H - H~ | H(N) primary amines - set type @atom:910 charge 0.380 # H - H~ | H(N) secondary amines - set type @atom:911 charge 0.06 # H - HC | H(C) for Carbons directly bonded to N in amines, diamine - set type @atom:912 charge 0.120 # C - CT | CH primary isopropyl amine - set type @atom:913 charge 0.180 # C - CT | C primary t-butyl amine - set type @atom:914 charge 0.140 # C - CT | CH secondary isopropyl amine - set type @atom:915 charge 0.150 # C - CT | CH tertiary isopropyl amine - set type @atom:916 charge 0.180 # C - CA | C(NH2) aniline - set type @atom:917 charge 0.200 # C - CA | C(NHR) N-methylaniline - set type @atom:918 charge 0.210 # C - CA | C(NR2) N,N-dimethylaniline - set type @atom:919 charge 0.115 # C - CT | C in CH2NH2 - benzyl amines; C(CH2NH2) is #221 - set type @atom:920 charge 0.175 # C - CT | C in CHRNH2 - benzyl amines - set type @atom:921 charge 0.235 # C - CT | C in CR2NH2 - benzyl amines - set type @atom:922 charge 0.195 # C - CT | C in CH2OR - benzyl ethers; C(CH2OR) is #221 - set type @atom:923 charge 0.1525 # C - CT | C in CH2SR - benzyl sulfides; C(CH2SR) is #221 - set type @atom:924 charge 0.135 # C - CT | C in CH2NHR - benzyl amines; C(CH2NH2) is #221 - set type @atom:925 charge -0.200 # C - CZ | alkyne C%C - acetylene - set type @atom:926 charge 0.200 # H - HC | alkyne RC%CH terminal H - set type @atom:927 charge 0.020 # C - CT | H3C-C%C - set type @atom:928 charge 0.080 # C - CT | RCH2-C%C - set type @atom:929 charge 0.140 # C - CT | R2CH-C%C - set type @atom:930 charge 0.200 # C - CT | R3C-C%C - set type @atom:931 charge 0.450 # C - CO | C1' of (ade, gua) by Deping - set type @atom:932 charge 0.480 # C - CO | C1' of cyt by Deping - set type @atom:933 charge 0.510 # C - CO | C1' of (ura, thy) by Deping - set type @atom:934 charge -0.655 # O - OH | O5' by Deping - set type @atom:935 charge 0.390 # H - HO | H(3') OH by Deping - set type @atom:936 charge -0.50 # N - N§ | Adenine N9 Guanine nucleosides - set type @atom:937 charge -0.56 # N - N§ | Cytosine N1 nucleoside - set type @atom:938 charge -0.60 # N - N§ | Uracil N1 Thymine nucleosides - set type @atom:939 charge 0.000 # C - CZ | alkyne RC%CR - only did MC for MeCCMe - set type @atom:940 charge -0.10 # N - N3 | N (R3NH+) - set type @atom:941 charge 0.29 # H - H3 | H (R3NH+) - set type @atom:942 charge 0.090 # C - CT | C in CH3NHR2+ - set type @atom:943 charge 0.150 # C - CT | C in RCH2NHR2+ - set type @atom:944 charge 0.210 # C - CT | C in R2CHNHR2+ - set type @atom:945 charge 0.270 # C - CT | C in R3CNHR2+ - set type @atom:946 charge 0.096 # C - CW | C2 in 2-phenylfuran - set type @atom:947 charge -0.039 # C - CS | C3 in 3-phenylfuran - set type @atom:948 charge 0.027 # C - C! | C2' in 2-phenylfuran - set type @atom:949 charge 0.011 # C - C! | C3' in 2-phenylfuran - set type @atom:950 charge 0.074 # H - HC | glycine zwit. 6-31G* CHELPG charges - set type @atom:951 charge -0.029 # C - CT | glycine zwit. 6-31G* CHELPG charges - set type @atom:952 charge 0.700 # C - C~ | glycine zwit. 6-31G* CHELPG charges - set type @atom:953 charge -0.352 # N - N3 | glycine zwit. 6-31G* CHELPG charges - set type @atom:954 charge -0.709 # O - O2 | glycine zwit. 6-31G* CHELPG charges - set type @atom:955 charge 0.317 # H - H3 | glycine zwit. 6-31G* CHELPG charges - set type @atom:956 charge -0.220 # F - F~ | F in monoalkyl fluorides tentative - set type @atom:957 charge 0.020 # C - CT | RCH2F " " tentative - set type @atom:958 charge 0.100 # H - HC | H in RCHF tentative - set type @atom:959 charge 0.120 # C - CT | R2CHF " " tentative - set type @atom:960 charge 0.220 # C - CT | R3CF " " tentative - set type @atom:961 charge 0.36 # C - CF | CF3 perfluoroalkanes JPC A, 105, 4118 - set type @atom:962 charge 0.24 # C - CF | CF2 perfluoroalkanes " - set type @atom:963 charge 0.12 # C - CF | CF perfluoroalkanes " - set type @atom:964 charge 0.48 # C - CF | CF4 " - set type @atom:965 charge -0.120 # F - F~ | F F in perfluoroalkanes " - set type @atom:966 charge 0.250 # C - CT | CF2H difluoromethylbenzene - set type @atom:967 charge 0.150 # H - HC | H in CF2H " - set type @atom:968 charge -0.080 # C - CT | FCH2COO- fluoroacetate tentative - set type @atom:969 charge -0.106 # C - CT | ClCH2COO- chloroacetate " - set type @atom:970 charge -0.200 # Cl - Cl | Cl in alkyl chlorides repeat of 151 - set type @atom:971 charge -0.006 # C - CT | RCH2Cl " " 152 - set type @atom:972 charge 0.103 # H - HC | H in RCHCl 153 - set type @atom:973 charge 0.097 # C - CT | R2CHCl " " tentative - set type @atom:974 charge 0.200 # C - CT | R3CCl " " tentative - set type @atom:975 charge -0.200 # Br - Br | Br in alkyl bromides JPCB 16264 (2004) - set type @atom:976 charge -0.006 # C - CT | RCH2Br " " " - set type @atom:977 charge 0.103 # H - HC | H in RCHBr " - set type @atom:978 charge 0.097 # C - CT | R2CHBr " " tentative - set type @atom:979 charge 0.200 # C - CT | R3CBr " " tentative - set type @atom:980 charge -0.080 # F - F~ | F in acyl fluoride tentative - set type @atom:981 charge -0.080 # Cl - Cl | Cl in acyl chloride tentative - set type @atom:982 charge -0.080 # Br - Br | Br in acyl bromide tentative - set type @atom:983 charge 0.100 # C - CA | C(OCF3): trifluoroanisole - set type @atom:984 charge -0.250 # O - OS | O: trifluoroanisole - set type @atom:985 charge 0.600 # C - CT | C in CF3: trifluoroanisole - set type @atom:986 charge -0.150 # F - F~ | F: trifluoroanisole - set type @atom:987 charge -0.025 # N - N~ | N: N-methyl,N-phenylacetamide - set type @atom:988 charge -0.045 # C - CA | ipso C in N-methyl,N-phenylacetamide - set type @atom:989 charge 0.145 # C - CT | C in CH2NR2 - benzyl amines; C(CH2NH2) is #221 - set type @atom:990 charge 0.888 # C - C~ | C in hydroxamic acid jtr 11/98 - set type @atom:991 charge 1.003 # C - C~ | C in aromatic hydroxamic aciT - set type @atom:992 charge -0.658 # O - O~ | O in hydroxamic acid - set type @atom:993 charge -0.634 # N - N~ | N in hydroxamic acid - set type @atom:994 charge 0.411 # H - H~ | HN in hydroxamic acid - set type @atom:995 charge -0.442 # O - OH | OH in hydroxamic acid - set type @atom:996 charge 0.435 # H - HO | HO in hydroxamic acid - set type @atom:997 charge 0.225 # C - CT | C in CHROR - benzyl ethers; C(CHROR) is #221 - set type @atom:998 charge 0.255 # C - CT | C in CRROR - benzyl ethers; C(CRROR) is #221 - set type @atom:1000 charge -0.034 # C - C! | 3-phenyl pyrrole C3 - set type @atom:1001 charge 0.003 # C - C! | 3-phenyl pyrrole C3' - set type @atom:1002 charge 0.300 # C - C! | 4-phenyl imidazole C4 - set type @atom:1003 charge -0.040 # C - C! | 4-phenyl imidazole C4' - set type @atom:1004 charge -0.0575 # C - CA | diphenylmethane Cipso - set type @atom:1005 charge 2.0 # Zn - Zn | JACS 113, 8262 (1991) Zinc - # - # Halogen Bonding - Jorgensen, W. L.; Schyman, P. JCTC 2012, 8, 3895-3901. - set type @atom:1006 charge 0.075 # XX - XC | chlorine plus site Jan 23, 2012 - set type @atom:1007 charge 0.100 # XX - XB | bromine plus site Jan 23, 2012 - set type @atom:1008 charge 0.110 # XX - XI | iodine plus site Jan 23, 2012 - set type @atom:1009 charge 0.175 # C - CA | C(Cl) chlorobenzene with X site - set type @atom:1010 charge -0.250 # Cl - Cl | Cl chlorobenzene with X site - # - set type @atom:1011 charge -0.070 # C - CT | C(I) iodoalkane - tentative - primary - set type @atom:1012 charge 0.030 # C - CT | C(I) iodoalkane - tentative - secondary - set type @atom:1013 charge 0.130 # C - CT | C(I) iodoalkane - tentative - tertiary - set type @atom:1014 charge -0.130 # I - I~ | I iodoalkane - tentative - set type @atom:1015 charge 0.100 # H - HC | H in RCHI - # - set type @atom:1016 charge 0.170 # C - CA | C(Br) bromobenzene with X site - set type @atom:1017 charge -0.270 # Br - Br | Br bromobenzene with X site - set type @atom:1018 charge 0.150 # C - CA | C(I) iodobenzene with X site - set type @atom:1019 charge -0.260 # I - I~ | I iodobenzene with X site - # - set type @atom:1021 charge -0.685 # N - N~ | N of secondary N-phenyl sulfonamide - set type @atom:1022 charge 0.155 # C - CA | benzene C on N of N-phenyl sulfonamide - set type @atom:1025 charge -0.400 # O - O^ | O epoxide oxirane - set type @atom:1026 charge 0.140 # C - CY | CH2 epoxide - set type @atom:1027 charge 0.170 # C - CY | CH epoxide - set type @atom:1028 charge 0.200 # C - CY | C epoxide - set type @atom:1029 charge 0.030 # H - HC | H epoxide on C-O - set type @atom:1032 charge -0.100 # C - CA | ipso C in benzoate ion - set type @atom:1033 charge -0.427 # N - N~ | N: N-phenylurea - set type @atom:1034 charge 0.218 # C - CA | ipso C in N-phenylurea - set type @atom:1035 charge 0.600 # C - C~ | C: C=O in tert amide. Acyl R in amides - set type @atom:1036 charge -0.600 # O - O~ | O: C=O in tert amide. is neutral - use - set type @atom:1037 charge -0.360 # N - NM | N: tertiary amide JCC 25, 1322 (2004) - set type @atom:1038 charge 0.000 # C - CT | C on N: tertiary amide CH3 - set type @atom:1039 charge 0.060 # C - CT | C on N: tertiary amide CH2R - set type @atom:1040 charge 0.120 # C - CT | C on N: tertiary amide CHR2 - set type @atom:1041 charge 0.180 # C - CT | C on N: tertiary amide CR3 - set type @atom:1042 charge 0.060 # H - HC | H on CT:tertiary amide - set type @atom:1043 charge 0.570 # C - C~ | C: C=O in tert formamide. - set type @atom:1044 charge -0.570 # O - O~ | O: C=O in tert formamide. - set type @atom:1045 charge 0.000 # H - HC | H on CO: tert formamide - #--------- backbone atoms for Beta-3-Peptides (xc 1049) JT-R Nov'05, some from DW - set type @atom:1049 charge 0.020 # C - CT | CH; Calpha in beta-2-peptides - set type @atom:1050 charge -0.040 # C - CT | CH2; Calpha in all (M, N-ter) - set type @atom:1051 charge 0.000 # C - CT | CH2; Cbeta in b-Gly (M, C-ter) - set type @atom:1052 charge 0.060 # C - CT | CH; Cbeta in most (M, C-ter) - set type @atom:1053 charge -0.070 # C - CT | CH; Cbeta in b-Pro (M, C-ter) - set type @atom:1054 charge -0.140 # C - CT | CH2; Calpha for all (C-ter) - set type @atom:1055 charge 0.170 # C - CT | CH; Cbeta for most (N-ter) - set type @atom:1056 charge 0.110 # C - CT | CH; Cbeta for b-Gly (N-ter) - set type @atom:1057 charge 0.150 # C - CT | CH; Cbeta for b-Pro (N-ter) - set type @atom:1058 charge 0.170 # C - CT | CH2; Cepsilon for b-Pro (N-ter) - #--------- silicon - wlj unpublished - set type @atom:1060 charge 0.320 # Si - Si | Si in tetraalkylsilane R4Si - set type @atom:1061 charge 0.250 # Si - Si | Si in R3SiH - set type @atom:1062 charge 0.180 # Si - Si | Si in R2SiH2 - set type @atom:1063 charge 0.110 # Si - Si | Si in RSiH3 - set type @atom:1064 charge -0.010 # H - H~ | H on Si in silane, silanol, silyl ether - set type @atom:1065 charge -0.26 # C - CT | CH3 on Si in silane, " - set type @atom:1066 charge -0.20 # C - CT | CH2 on Si in silane, " - set type @atom:1067 charge -0.14 # C - CT | CH on Si in silane, " - set type @atom:1068 charge -0.08 # C - CT | C on Si in silane, " - set type @atom:1069 charge -0.08 # C - CA | C ipso in phenyl silane - set type @atom:1070 charge 0.39 # Si - Si | Si in R3SiOH - set type @atom:1071 charge 0.32 # Si - Si | Si in R2SiHOH - set type @atom:1072 charge 0.25 # Si - Si | Si in RSiH2OH - set type @atom:1073 charge -0.50 # O - OH | O in SiOH silanol - set type @atom:1074 charge 0.35 # H - HO | H in SiOH silanol - set type @atom:1075 charge 0.39 # Si - Si | Si in R3SiOR silyl ether - set type @atom:1076 charge 0.32 # Si - Si | Si in R2SiHOR " - set type @atom:1077 charge 0.25 # Si - Si | Si in RSiH2OR " - set type @atom:1078 charge -0.35 # O - OS | O: alkyl silyl ether - R on O is 181-185 - set type @atom:1079 charge 0.24 # Si - Si | Si in R3SiSi disilane - set type @atom:1080 charge 0.17 # Si - Si | Si in R2SiHSi disilane - set type @atom:1081 charge 0.10 # Si - Si | Si in RSiH2Si disilane - set type @atom:1082 charge 0.03 # Si - Si | Si in H3Si-Si disilane - set type @atom:1083 charge 0.040 # Si - Si | Si in SiH4 - set type @atom:1084 charge 0.18 # Si - Si | Si in SiH3OH - set type @atom:1096 charge -0.230 # C - CA | C in C5H5- cyclopentadienyl anion - set type @atom:1097 charge 0.030 # H - HA | H in C5H5- cyclopentadienyl anion - set type @atom:1098 charge -0.099 # C - CA | C in C5H5 cyclopentadienyl radical - set type @atom:1099 charge 0.099 # H - HA | H in C5H5 cyclopentadienyl radical - set type @atom:1100 charge -1.0 # F - F~ | F- 1100-1114 provide - set type @atom:1101 charge -1.0 # Cl - Cl | Cl- sigmas that yield the - set type @atom:1102 charge -1.0 # Br - Br | Br- correct free energies - set type @atom:1103 charge -1.0 # I - I~ | I- of hydration for - set type @atom:1106 charge 1.00 # Li - Li | Li+ The epsilons are - set type @atom:1107 charge 1.00 # Na - Na | Na+ unchanged from - set type @atom:1108 charge 1.00 # K - K~ | K+ 400-414. - set type @atom:1109 charge 1.00 # Rb - Rb | Rb+ - set type @atom:1110 charge 1.00 # Cs - Cs | Cs+ - set type @atom:1111 charge 2.00 # Mg - Mg | Mg++ - set type @atom:1112 charge 2.00 # Ca - Ca | Ca++ - set type @atom:1113 charge 2.00 # Sr - Sr | Sr++ - set type @atom:1114 charge 2.00 # Ba - Ba | Ba++ - set type @atom:1120 charge -0.050 # C - CT | C in CH3NR3+ July 2005 - set type @atom:1121 charge 0.050 # C - CT | C in RCH2NR3+ WLJ - set type @atom:1122 charge 0.150 # C - CT | C in R2CHNR3+ ammonium - set type @atom:1123 charge 0.250 # C - CT | C in R3CNR3+ - set type @atom:1124 charge 0.100 # H - HC | H in CH3NR3+ - set type @atom:1125 charge 0.115 # N - N3 | N (ArNR3+) Anilinium Ion - set type @atom:1126 charge 0.135 # C - CA | Cipso (ArNR3+) - set type @atom:1127 charge 0.015 # N - N3 | N (ArNR2H+) - set type @atom:1128 charge 0.155 # C - CA | Cipso (ArNR2H+) - set type @atom:1151 charge 0.000 # C - C| | triene C (R2-C=) central C=C - set type @atom:1152 charge -0.115 # C - C| | triene C (RH-C=) central C=C - set type @atom:1153 charge 0.150 # H - HC | allene H - set type @atom:1154 charge -0.250 # C - CM | allene C1 CH2 - set type @atom:1155 charge -0.100 # C - CM | allene C1 CHR - set type @atom:1156 charge 0.050 # C - CM | allene C1 CR2 - set type @atom:1157 charge -0.100 # C - C° | allene C2 - set type @atom:1158 charge 0.200 # C - C° | ketene C2 - set type @atom:1159 charge -0.250 # O - O~ | ketene O - set type @atom:1160 charge 0.700 # C - C° | CO2 Madura 2009 carbon dioxide - set type @atom:1161 charge -0.350 # O - O~ | CO2 Madura 2009 - set type @atom:1200 charge 0.088 # C - CT | CB in N-Me HIS - set type @atom:1233 charge 0.000 # S - SA | S thiazole jlj0003 OPLS-AA/L - set type @atom:1234 charge 0.350 # C - CR | C2 thiazole jlj0003 - set type @atom:1235 charge -0.400 # N - NB | N thiazole jlj0003 - set type @atom:1236 charge 0.000 # C - CV | C4 thiazole jlj0003 - set type @atom:1237 charge -0.150 # C - CW | C5 thiazole jlj0003 - set type @atom:1239 charge 0.200 # H - HA | H4 thiazole jlj0003 - set type @atom:1240 charge 0.200 # H - HA | H5 thiazole jlj0003 - set type @atom:1260 charge 0.1263 # C - CT | CH2 Trifluoroethanol TFE - set type @atom:1261 charge 0.5323 # C - CT | CF3 E Duffy Thesis 1994 - set type @atom:1262 charge -0.6351 # O - OH | OH " - set type @atom:1263 charge 0.4286 # H - HO | HO " - set type @atom:1264 charge -0.2057 # F - F~ | F " - set type @atom:1265 charge 0.0825 # H - HC | H " - set type @atom:1268 charge -0.005 # C - CY | CHCH=CH2 vinylcyclopropane OPLS-2020 - set type @atom:1269 charge -0.170 # C - CM | vinylcyclopropane - set type @atom:1270 charge 0.080 # C - CY | CHC%CH ethynylcyclopropane OPLS-2020 - set type @atom:1271 charge -0.140 # C - CZ | ethynylcyclopropane - # - set type @atom:9999 charge -0.830 # S - tipO | TIP3P/F water O, long-range Coulombic solver - set type @atom:9998 charge +0.415 # H - tipH | TIP3P/F water H, long-range Coulombic solver - set type @atom:9997 charge 0.00 # S - tipO | TIP4P water O, long-range Coulombic solver - set type @atom:9996 charge +0.5242 # H - tipH | TIP4P water H, long-range Coulombic solver - set type @atom:9995 charge -1.0484 # XX - tipM | TIP4P water M, long-range Coulombic solver - set type @atom:9994 charge 0.00 # S - tipO | TIP5P water O, long-range Coulombic solver - set type @atom:9993 charge +0.241 # H - tipH | TIP5P water H, long-range Coulombic solver - set type @atom:9992 charge -0.241 # XX - tipL | TIP5P water L, long-range Coulombic solver - set type @atom:9991 charge -0.820 # S - spcO | SPC water O - set type @atom:9989 charge -0.8476 # S - spcO | SPC/E water O - set type @atom:9990 charge +0.410 # H - spcH | SPC water H - set type @atom:9988 charge +0.4238 # H - spcH | SPC/E water H - set type @atom:9987 charge 0.00 # S - opcO | OPC water O - set type @atom:9986 charge +0.679142 # H - opcH | OPC water H - set type @atom:9985 charge -1.358284 # XX - opcE | OPC water E - } # (end of atom partial charges) - - - write_once("Data Masses") { - @atom:1 1.008 - @atom:2 4.003 - 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@atom:1077 28.086 - @atom:1078 15.999 - @atom:1079 28.086 - @atom:1080 28.086 - @atom:1081 28.086 - @atom:1082 28.086 - @atom:1083 28.086 - @atom:1084 28.086 - @atom:1096 12.011 - @atom:1097 1.008 - @atom:1098 12.011 - @atom:1099 1.008 - @atom:1100 18.998 - @atom:1101 35.453 - @atom:1102 79.904 - @atom:1103 126.905 - @atom:1106 6.941 - @atom:1107 22.990 - @atom:1108 39.098 - @atom:1109 85.468 - @atom:1110 132.905 - @atom:1111 24.305 - @atom:1112 40.078 - @atom:1113 87.620 - @atom:1114 137.327 - @atom:1120 12.011 - @atom:1121 12.011 - @atom:1122 12.011 - @atom:1123 12.011 - @atom:1124 1.008 - @atom:1125 14.007 - @atom:1126 12.011 - @atom:1127 14.007 - @atom:1128 12.011 - @atom:1151 12.011 - @atom:1152 12.011 - @atom:1153 1.008 - @atom:1154 12.011 - @atom:1155 12.011 - @atom:1156 12.011 - @atom:1157 12.011 - @atom:1158 12.011 - @atom:1159 15.999 - @atom:1160 12.011 - @atom:1161 15.999 - @atom:1200 12.011 - @atom:1233 32.065 - @atom:1234 12.011 - @atom:1235 14.007 - @atom:1236 12.011 - @atom:1237 12.011 - @atom:1239 1.008 - @atom:1240 1.008 - @atom:1260 12.011 - @atom:1261 12.011 - @atom:1262 15.999 - @atom:1263 1.008 - @atom:1264 18.998 - @atom:1265 1.008 - @atom:1268 12.011 - @atom:1269 12.011 - @atom:1270 12.011 - @atom:1271 12.011 - @atom:9999 32.065 - @atom:9998 1.008 - @atom:9997 32.065 - @atom:9996 1.008 - @atom:9995 0.00000000000000001 - @atom:9994 32.065 - @atom:9993 1.008 - @atom:9992 0.00000000000000001 - @atom:9991 32.065 - @atom:9989 32.065 - @atom:9990 1.008 - @atom:9988 1.008 - @atom:9987 32.065 - @atom:9986 1.008 - @atom:9985 0.00000000000000001 - } # (end of atom masses) - - - # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ---------- - # Each type of atom has a separate ID used for looking up bond parameters - # and a separate ID for looking up 3-body angle interaction parameters - # and a separate ID for looking up 4-body dihedral interaction parameters - # and a separate ID for looking up 4-body improper interaction parameters - # The complete @atom type name includes ALL of these ID numbers. There's - # no need to force the end-user to type the complete name of each atom. - # The "replace" command used below informs moltemplate that the short - # @atom names we have been using above are equivalent to the complete - # @atom names used below: - - replace{ @atom:1 @atom:1_bH~_aH~_dH~_iH~ } - replace{ @atom:2 @atom:2_bHe_aHe_dHe_iHe } - replace{ @atom:3 @atom:3_bLi_aLi_dLi_iLi } - replace{ @atom:4 @atom:4_bBe_aBe_dBe_iBe } - replace{ @atom:5 @atom:5_bB~_aB~_dB~_iB~ } - replace{ @atom:6 @atom:6_bC~_aC~_dC~_iC~ } - replace{ @atom:7 @atom:7_bN~_aN~_dN~_iN~ } - replace{ @atom:8 @atom:8_bO~_aO~_dO~_iO~ } - replace{ @atom:9 @atom:9_bF~_aF~_dF~_iF~ } - replace{ @atom:10 @atom:10_bNe_aNe_dNe_iNe } - replace{ @atom:11 @atom:11_bNa_aNa_dNa_iNa } - replace{ @atom:12 @atom:12_bMg_aMg_dMg_iMg } - replace{ @atom:13 @atom:13_bAl_aAl_dAl_iAl } - replace{ @atom:14 @atom:14_bSi_aSi_dSi_iSi } - replace{ @atom:15 @atom:15_bP~_aP~_dP~_iP~ } - replace{ @atom:16 @atom:16_bS~_aS~_dS~_iS~ } - replace{ @atom:17 @atom:17_bCl_aCl_dCl_iCl } - replace{ @atom:18 @atom:18_bAr_aAr_dAr_iAr } - replace{ @atom:20 @atom:20_bNe_aNe_dNe_iNe } - replace{ @atom:35 @atom:35_bBr_aBr_dBr_iBr } - replace{ @atom:53 @atom:53_bI~_aI~_dI~_iI~ } - replace{ @atom:54 @atom:54_bCT_aCT_dCT_iCT } - replace{ @atom:55 @atom:55_bCT_aCT_dCT_iCT } - replace{ @atom:56 @atom:56_bCT_aCT_dCT_iCT } - replace{ @atom:57 @atom:57_bCT_aCT_dCT_iCT } - replace{ @atom:58 @atom:58_bCT_aCT_dCT_iCT } - replace{ @atom:59 @atom:59_bCT_aCT_dCT_iCT } - replace{ @atom:60 @atom:60_bHC_aHC_dHC_iHC } - replace{ @atom:61 @atom:61_bCT_aCT_dCT_iCT } - replace{ @atom:62 @atom:62_bCT_aCT_dCT_iCT } - replace{ @atom:63 @atom:63_bCT_aCT_dCT_iCT } - replace{ @atom:64 @atom:64_bCT_aCT_dCT_iCT } - replace{ @atom:66 @atom:66_bC4_aC4_dC4_iC4 } - replace{ @atom:67 @atom:67_bC3_aC3_dC3_iC3 } - replace{ @atom:68 @atom:68_bC3_aC3_dC3_iC3 } - replace{ @atom:69 @atom:69_bC3_aC3_dC3_iC3 } - replace{ @atom:70 @atom:70_bC3_aC3_dC3_iC3 } - replace{ @atom:71 @atom:71_bC2_aC2_dC2_iC2 } - replace{ @atom:72 @atom:72_bC9_aC9_dC9_iC9 } - replace{ @atom:73 @atom:73_bCH_aCH_dCH_iCH } - replace{ @atom:74 @atom:74_bC8_aC8_dC8_iC8 } - replace{ @atom:75 @atom:75_bCD_aCD_dCD_iCD } - replace{ @atom:76 @atom:76_bCT_aCT_dCT_iCT } - replace{ @atom:77 @atom:77_bC7_aC7_dC7_iC7 } - replace{ @atom:78 @atom:78_bOH_aOH_dOH_iOH } - replace{ @atom:79 @atom:79_bHO_aHO_dHO_iHO } - replace{ @atom:80 @atom:80_bC3_aC3_dC3_iC3 } - replace{ @atom:81 @atom:81_bC2_aC2_dC2_iC2 } - replace{ @atom:82 @atom:82_bSH_aSH_dSH_iSH } - replace{ @atom:83 @atom:83_bSH_aSH_dSH_iSH } - replace{ @atom:84 @atom:84_bS~_aS~_dS~_iS~ } - replace{ @atom:85 @atom:85_bS~_aS~_dS~_iS~ } - replace{ @atom:86 @atom:86_bHS_aHS_dHS_iHS } - replace{ @atom:87 @atom:87_bHS_aHS_dHS_iHS } - replace{ @atom:88 @atom:88_bC3_aC3_dC3_iC3 } - replace{ @atom:89 @atom:89_bC2_aC2_dC2_iC2 } - replace{ @atom:90 @atom:90_bC3_aC3_dC3_iC3 } - replace{ @atom:91 @atom:91_bC2_aC2_dC2_iC2 } - replace{ @atom:92 @atom:92_bC3_aC3_dC3_iC3 } - replace{ @atom:93 @atom:93_bC2_aC2_dC2_iC2 } - replace{ @atom:94 @atom:94_bNZ_aNZ_dNZ_iNZ } - replace{ @atom:95 @atom:95_bCZ_aCZ_dCZ_iCZ } - replace{ @atom:96 @atom:96_bC3_aC3_dC3_iC3 } - replace{ @atom:100 @atom:100_bDM_aDM_dDM_iDM } - replace{ @atom:101 @atom:101_bHe_aHe_dHe_iHe } - replace{ @atom:102 @atom:102_bNe_aNe_dNe_iNe } - replace{ @atom:103 @atom:103_bAr_aAr_dAr_iAr } - replace{ @atom:104 @atom:104_bKr_aKr_dKr_iKr } - replace{ @atom:105 @atom:105_bXe_aXe_dXe_iXe } - replace{ @atom:106 @atom:106_bCH_aCH_dCH_iCH } - replace{ @atom:107 @atom:107_bCT_aCT_dCT_iCT } - replace{ @atom:108 @atom:108_bOS_aOS_dOS_iOS } - replace{ @atom:109 @atom:109_bC3_aC3_dC3_iC3 } - replace{ @atom:110 @atom:110_bC2_aC2_dC2_iC2 } - replace{ @atom:118 @atom:118_bC2_aC2_dC2_iC2 } - replace{ @atom:119 @atom:119_bCl_aCl_dCl_iCl } - replace{ @atom:120 @atom:120_bCH_aCH_dCH_iCH } - replace{ @atom:121 @atom:121_bCl_aCl_dCl_iCl } - replace{ @atom:122 @atom:122_bCT_aCT_dCT_iCT } - replace{ @atom:123 @atom:123_bCl_aCl_dCl_iCl } - replace{ @atom:124 @atom:124_bSZ_aSZ_dSZ_iSZ } - replace{ @atom:125 @atom:125_bOY_aOY_dOY_iOY } - replace{ @atom:126 @atom:126_bC3_aC3_dC3_iC3 } - replace{ @atom:127 @atom:127_bNT_aNT_dNT_iNT } - replace{ @atom:128 @atom:128_bH~_aH~_dH~_iH~ } - replace{ @atom:129 @atom:129_bO~_aO~_dO~_iO~ } - replace{ @atom:130 @atom:130_bN~_aN~_dN~_iN~ } - replace{ @atom:131 @atom:131_bC~_aC~_dC~_iC~ } - replace{ @atom:132 @atom:132_bC3_aC3_dC3_iC3 } - replace{ @atom:135 @atom:135_bCT_aCT_dCT_iCT } - replace{ @atom:136 @atom:136_bCT_aCT_dCT_iCT } - replace{ @atom:137 @atom:137_bCT_aCT_dCT_iCT } - replace{ @atom:138 @atom:138_bCT_aCT_dCT_iCT } - replace{ @atom:139 @atom:139_bCT_aCT_dCT_iCT } - replace{ @atom:140 @atom:140_bHC_aHC_dHC_iHC } - replace{ @atom:141 @atom:141_bCM_aCM_dCM_iCM } - replace{ @atom:142 @atom:142_bCM_aCM_dCM_iCM } - replace{ @atom:143 @atom:143_bCM_aCM_dCM_iCM } - replace{ @atom:144 @atom:144_bHC_aHC_dHC_iHC } - replace{ @atom:145 @atom:145_bCA_aCA_dCA_iCA } - replace{ @atom:146 @atom:146_bHA_aHA_dHA_iHA } - replace{ @atom:147 @atom:147_bCB_aCB_dCB_iCB } - replace{ @atom:148 @atom:148_bCT_aCT_dCT_iCT } - replace{ @atom:149 @atom:149_bCT_aCT_dCT_iCT } - replace{ @atom:150 @atom:150_bC=_aC=_dC=_iC= } - replace{ @atom:151 @atom:151_bCl_aCl_dCl_iCl } - replace{ @atom:152 @atom:152_bCT_aCT_dCT_iCT } - replace{ @atom:153 @atom:153_bHC_aHC_dHC_iHC } - replace{ @atom:154 @atom:154_bOH_aOH_dOH_iOH } - replace{ @atom:155 @atom:155_bHO_aHO_dHO_iHO } - replace{ @atom:156 @atom:156_bHC_aHC_dHC_iHC } - replace{ @atom:157 @atom:157_bCT_aCT_dCT_iCT } - replace{ @atom:158 @atom:158_bCT_aCT_dCT_iCT } - replace{ @atom:159 @atom:159_bCT_aCT_dCT_iCT } - replace{ @atom:160 @atom:160_bOH_aOH_dOH_iOH } - replace{ @atom:165 @atom:165_bCA_aCA_dCA_iCA } - replace{ @atom:166 @atom:166_bCA_aCA_dCA_iCA } - replace{ @atom:167 @atom:167_bOH_aOH_dOH_iOH } - replace{ @atom:168 @atom:168_bHO_aHO_dHO_iHO } - replace{ @atom:169 @atom:169_bOH_aOH_dOH_iOH } - replace{ @atom:170 @atom:170_bHO_aHO_dHO_iHO } - replace{ @atom:171 @atom:171_bOH_aOH_dOH_iOH } - replace{ @atom:172 @atom:172_bHO_aHO_dHO_iHO } - replace{ @atom:173 @atom:173_bCT_aCT_dCT_iCT } - replace{ @atom:174 @atom:174_bCT_aCT_dCT_iCT } - replace{ @atom:175 @atom:175_bCT_aCT_dCT_iCT } - replace{ @atom:176 @atom:176_bHC_aHC_dHC_iHC } - replace{ @atom:177 @atom:177_bOS_aOS_dOS_iOS } - replace{ @atom:178 @atom:178_bC=_aC=_dC=_iC= } - replace{ @atom:179 @atom:179_bOS_aOS_dOS_iOS } - replace{ @atom:180 @atom:180_bOS_aOS_dOS_iOS } - replace{ @atom:181 @atom:181_bCT_aCT_dCT_iCT } - replace{ @atom:182 @atom:182_bCT_aCT_dCT_iCT } - replace{ @atom:183 @atom:183_bCT_aCT_dCT_iCT } - replace{ @atom:184 @atom:184_bCT_aCT_dCT_iCT } - replace{ @atom:185 @atom:185_bHC_aHC_dHC_iHC } - replace{ @atom:186 @atom:186_bOS_aOS_dOS_iOS } - replace{ @atom:187 @atom:187_bOH_aOH_dOH_iOH } - replace{ @atom:188 @atom:188_bHO_aHO_dHO_iHO } - replace{ @atom:189 @atom:189_bCO_aCO_dCO_iCO } - replace{ @atom:190 @atom:190_bHC_aHC_dHC_iHC } - replace{ @atom:191 @atom:191_bCO_aCO_dCO_iCO } - replace{ @atom:192 @atom:192_bHC_aHC_dHC_iHC } - replace{ @atom:193 @atom:193_bCO_aCO_dCO_iCO } - replace{ @atom:194 @atom:194_bHC_aHC_dHC_iHC } - replace{ @atom:195 @atom:195_bCO_aCO_dCO_iCO } - replace{ @atom:196 @atom:196_bHC_aHC_dHC_iHC } - replace{ @atom:197 @atom:197_bCO_aCO_dCO_iCO } - replace{ @atom:198 @atom:198_bCO_aCO_dCO_iCO } - replace{ @atom:199 @atom:199_bCA_aCA_dCA_iCA } - replace{ @atom:200 @atom:200_bSH_aSH_dSH_iSH } - replace{ @atom:201 @atom:201_bSH_aSH_dSH_iSH } - replace{ @atom:202 @atom:202_bS~_aS~_dS~_iS~ } - replace{ @atom:203 @atom:203_bS~_aS~_dS~_iS~ } - replace{ @atom:204 @atom:204_bHS_aHS_dHS_iHS } - replace{ @atom:205 @atom:205_bHS_aHS_dHS_iHS } - replace{ @atom:206 @atom:206_bCT_aCT_dCT_iCT } - replace{ @atom:207 @atom:207_bCT_aCT_dCT_iCT } - replace{ @atom:208 @atom:208_bCT_aCT_dCT_iCT } - replace{ @atom:209 @atom:209_bCT_aCT_dCT_iCT } - replace{ @atom:210 @atom:210_bCT_aCT_dCT_iCT } - replace{ @atom:211 @atom:211_bCT_aCT_dCT_iCT } - replace{ @atom:212 @atom:212_bCT_aCT_dCT_iCT } - replace{ @atom:213 @atom:213_bCT_aCT_dCT_iCT } - replace{ @atom:214 @atom:214_bCT_aCT_dCT_iCT } - replace{ @atom:215 @atom:215_bCT_aCT_dCT_iCT } - replace{ @atom:216 @atom:216_bCT_aCT_dCT_iCT } - replace{ @atom:217 @atom:217_bCT_aCT_dCT_iCT } - replace{ @atom:218 @atom:218_bCT_aCT_dCT_iCT } - replace{ @atom:219 @atom:219_bCT_aCT_dCT_iCT } - replace{ @atom:220 @atom:220_bCT_aCT_dCT_iCT } - replace{ @atom:221 @atom:221_bCA_aCA_dCA_iCA } - replace{ @atom:222 @atom:222_bS~_aS~_dS~_iS~ } - replace{ @atom:223 @atom:223_bCT_aCT_dCT_iCT } - replace{ @atom:224 @atom:224_bCT_aCT_dCT_iCT } - replace{ @atom:225 @atom:225_bCT_aCT_dCT_iCT } - replace{ @atom:226 @atom:226_bCl_aCl_dCl_iCl } - replace{ @atom:227 @atom:227_bCM_aCM_dCM_iCM } - replace{ @atom:228 @atom:228_bCA_aCA_dCA_iCA } - replace{ @atom:229 @atom:229_bCT_aCT_dCT_iCT } - replace{ @atom:230 @atom:230_bCT_aCT_dCT_iCT } - replace{ @atom:231 @atom:231_bC~_aC~_dC~_iC~ } - replace{ @atom:232 @atom:232_bC~_aC~_dC~_iC~ } - replace{ @atom:233 @atom:233_bC~_aC~_dC~_iC~ } - replace{ @atom:234 @atom:234_bC~_aC~_dC~_iC~ } - replace{ @atom:235 @atom:235_bC~_aC~_dC~_iC~ } - replace{ @atom:236 @atom:236_bO~_aO~_dO~_iO~ } - replace{ @atom:237 @atom:237_bN~_aN~_dN~_iN~ } - replace{ @atom:238 @atom:238_bN~_aN~_dN~_iN~ } - replace{ @atom:239 @atom:239_bN~_aN~_dN~_iN~ } - replace{ @atom:240 @atom:240_bH~_aH~_dH~_iH~ } - replace{ @atom:241 @atom:241_bH~_aH~_dH~_iH~ } - replace{ @atom:242 @atom:242_bCT_aCT_dCT_iCT } - replace{ @atom:243 @atom:243_bCT_aCT_dCT_iCT } - replace{ @atom:244 @atom:244_bCT_aCT_dCT_iCT } - replace{ @atom:245 @atom:245_bCT_aCT_dCT_iCT } - replace{ @atom:246 @atom:246_bCT_aCT_dCT_iCT } - replace{ @atom:247 @atom:247_bC~_aC~_dC~_iC~ } - replace{ @atom:248 @atom:248_bO~_aO~_dO~_iO~ } - replace{ @atom:249 @atom:249_bN~_aN~_dN~_iN~ } - replace{ @atom:250 @atom:250_bH~_aH~_dH~_iH~ } - replace{ @atom:251 @atom:251_bN~_aN~_dN~_iN~ } - replace{ @atom:252 @atom:252_bC~_aC~_dC~_iC~ } - replace{ @atom:253 @atom:253_bO~_aO~_dO~_iO~ } - replace{ @atom:254 @atom:254_bH~_aH~_dH~_iH~ } - replace{ @atom:255 @atom:255_bHC_aHC_dHC_iHC } - replace{ @atom:256 @atom:256_bCT_aCT_dCT_iCT } - replace{ @atom:257 @atom:257_bCT_aCT_dCT_iCT } - replace{ @atom:258 @atom:258_bCT_aCT_dCT_iCT } - replace{ @atom:259 @atom:259_bCT_aCT_dCT_iCT } - replace{ @atom:260 @atom:260_bCA_aCA_dCA_iCA } - replace{ @atom:261 @atom:261_bCZ_aCZ_dCZ_iCZ } - replace{ @atom:262 @atom:262_bNZ_aNZ_dNZ_iNZ } - replace{ @atom:263 @atom:263_bCA_aCA_dCA_iCA } - replace{ @atom:264 @atom:264_bCl_aCl_dCl_iCl } - replace{ @atom:265 @atom:265_bN~_aN~_dN~_iN~ } - replace{ @atom:266 @atom:266_bCA_aCA_dCA_iCA } - replace{ @atom:267 @atom:267_bC~_aC~_dC~_iC~ } - replace{ @atom:268 @atom:268_bOH_aOH_dOH_iOH } - replace{ @atom:269 @atom:269_bO~_aO~_dO~_iO~ } - replace{ @atom:270 @atom:270_bHO_aHO_dHO_iHO } - replace{ @atom:271 @atom:271_bC~_aC~_dC~_iC~ } - replace{ @atom:272 @atom:272_bO2_aO2_dO2_iO2 } - replace{ @atom:273 @atom:273_bCT_aCT_dCT_iCT } - replace{ @atom:274 @atom:274_bCT_aCT_dCT_iCT } - replace{ @atom:275 @atom:275_bCT_aCT_dCT_iCT } - replace{ @atom:276 @atom:276_bCT_aCT_dCT_iCT } - replace{ @atom:277 @atom:277_bC~_aC~_dC~_iC~ } - replace{ @atom:278 @atom:278_bO~_aO~_dO~_iO~ } - replace{ @atom:279 @atom:279_bHC_aHC_dHC_iHC } - replace{ @atom:280 @atom:280_bC~_aC~_dC~_iC~ } - replace{ @atom:281 @atom:281_bO~_aO~_dO~_iO~ } - replace{ @atom:282 @atom:282_bHC_aHC_dHC_iHC } - replace{ @atom:283 @atom:283_bCT_aCT_dCT_iCT } - replace{ @atom:284 @atom:284_bCT_aCT_dCT_iCT } - replace{ @atom:285 @atom:285_bCT_aCT_dCT_iCT } - replace{ @atom:286 @atom:286_bN3_aN3_dN3_iN3 } - replace{ @atom:287 @atom:287_bN3_aN3_dN3_iN3 } - replace{ @atom:288 @atom:288_bN3_aN3_dN3_iN3 } - replace{ @atom:289 @atom:289_bH3_aH3_dH3_iH3 } - replace{ @atom:290 @atom:290_bH3_aH3_dH3_iH3 } - replace{ @atom:291 @atom:291_bCT_aCT_dCT_iCT } - replace{ @atom:292 @atom:292_bCT_aCT_dCT_iCT } - replace{ @atom:293 @atom:293_bCT_aCT_dCT_iCT } - replace{ @atom:294 @atom:294_bCT_aCT_dCT_iCT } - replace{ @atom:295 @atom:295_bCT_aCT_dCT_iCT } - replace{ @atom:296 @atom:296_bCT_aCT_dCT_iCT } - replace{ @atom:297 @atom:297_bCT_aCT_dCT_iCT } - replace{ @atom:298 @atom:298_bCT_aCT_dCT_iCT } - replace{ @atom:299 @atom:299_bCT_aCT_dCT_iCT } - replace{ @atom:300 @atom:300_bN2_aN2_dN2_iN2 } - replace{ @atom:301 @atom:301_bH3_aH3_dH3_iH3 } - replace{ @atom:302 @atom:302_bCA_aCA_dCA_iCA } - replace{ @atom:303 @atom:303_bN2_aN2_dN2_iN2 } - replace{ @atom:304 @atom:304_bH3_aH3_dH3_iH3 } - replace{ @atom:305 @atom:305_bCT_aCT_dCT_iCT } - replace{ @atom:306 @atom:306_bCT_aCT_dCT_iCT } - replace{ @atom:307 @atom:307_bCT_aCT_dCT_iCT } - replace{ @atom:308 @atom:308_bCT_aCT_dCT_iCT } - replace{ @atom:309 @atom:309_bN3_aN3_dN3_iN3 } - replace{ @atom:310 @atom:310_bH3_aH3_dH3_iH3 } - replace{ @atom:311 @atom:311_bNC_aNC_dNC_iNC } - replace{ @atom:312 @atom:312_bCA_aCA_dCA_iCA } - replace{ @atom:313 @atom:313_bN2_aN2_dN2_iN2 } - replace{ @atom:314 @atom:314_bH~_aH~_dH~_iH~ } - replace{ @atom:315 @atom:315_bCA_aCA_dCA_iCA } - replace{ @atom:316 @atom:316_bHA_aHA_dHA_iHA } - replace{ @atom:317 @atom:317_bCA_aCA_dCA_iCA } - replace{ @atom:318 @atom:318_bHA_aHA_dHA_iHA } - replace{ @atom:319 @atom:319_bNA_aNA_dNA_iNA } - replace{ @atom:320 @atom:320_bC~_aC~_dC~_iC~ } - replace{ @atom:321 @atom:321_bNA_aNA_dNA_iNA } - replace{ @atom:322 @atom:322_bC~_aC~_dC~_iC~ } - replace{ @atom:323 @atom:323_bCM_aCM_dCM_iCM } - replace{ @atom:324 @atom:324_bCM_aCM_dCM_iCM } - replace{ @atom:325 @atom:325_bH~_aH~_dH~_iH~ } - replace{ @atom:326 @atom:326_bO~_aO~_dO~_iO~ } - replace{ @atom:327 @atom:327_bH~_aH~_dH~_iH~ } - replace{ @atom:328 @atom:328_bO~_aO~_dO~_iO~ } - replace{ @atom:329 @atom:329_bHC_aHC_dHC_iHC } - replace{ @atom:330 @atom:330_bHC_aHC_dHC_iHC } - replace{ @atom:331 @atom:331_bCT_aCT_dCT_iCT } - replace{ @atom:332 @atom:332_bHC_aHC_dHC_iHC } - replace{ @atom:333 @atom:333_bNA_aNA_dNA_iNA } - replace{ @atom:334 @atom:334_bC~_aC~_dC~_iC~ } - replace{ @atom:335 @atom:335_bNC_aNC_dNC_iNC } - replace{ @atom:336 @atom:336_bCA_aCA_dCA_iCA } - replace{ @atom:337 @atom:337_bCM_aCM_dCM_iCM } - replace{ @atom:338 @atom:338_bCM_aCM_dCM_iCM } - replace{ @atom:339 @atom:339_bH~_aH~_dH~_iH~ } - replace{ @atom:340 @atom:340_bO~_aO~_dO~_iO~ } - replace{ @atom:341 @atom:341_bN2_aN2_dN2_iN2 } - replace{ @atom:342 @atom:342_bH~_aH~_dH~_iH~ } - replace{ @atom:343 @atom:343_bH~_aH~_dH~_iH~ } - replace{ @atom:344 @atom:344_bHC_aHC_dHC_iHC } - replace{ @atom:345 @atom:345_bHA_aHA_dHA_iHA } - replace{ @atom:346 @atom:346_bNC_aNC_dNC_iNC } - replace{ @atom:347 @atom:347_bCQ_aCQ_dCQ_iCQ } - replace{ @atom:348 @atom:348_bNC_aNC_dNC_iNC } - replace{ @atom:349 @atom:349_bCB_aCB_dCB_iCB } - replace{ @atom:350 @atom:350_bCB_aCB_dCB_iCB } - replace{ @atom:351 @atom:351_bCA_aCA_dCA_iCA } - replace{ @atom:352 @atom:352_bNB_aNB_dNB_iNB } - replace{ @atom:353 @atom:353_bCR_aCR_dCR_iCR } - replace{ @atom:354 @atom:354_bNA_aNA_dNA_iNA } - replace{ @atom:355 @atom:355_bHA_aHA_dHA_iHA } - replace{ @atom:356 @atom:356_bN2_aN2_dN2_iN2 } - replace{ @atom:357 @atom:357_bH~_aH~_dH~_iH~ } - replace{ @atom:358 @atom:358_bH~_aH~_dH~_iH~ } - replace{ @atom:359 @atom:359_bHA_aHA_dHA_iHA } - replace{ @atom:360 @atom:360_bH~_aH~_dH~_iH~ } - replace{ @atom:361 @atom:361_bNA_aNA_dNA_iNA } - replace{ @atom:362 @atom:362_bCA_aCA_dCA_iCA } - replace{ @atom:363 @atom:363_bNC_aNC_dNC_iNC } - replace{ @atom:364 @atom:364_bCB_aCB_dCB_iCB } - replace{ @atom:365 @atom:365_bCB_aCB_dCB_iCB } - replace{ @atom:366 @atom:366_bC~_aC~_dC~_iC~ } - replace{ @atom:367 @atom:367_bH~_aH~_dH~_iH~ } - replace{ @atom:368 @atom:368_bN2_aN2_dN2_iN2 } - replace{ @atom:369 @atom:369_bH~_aH~_dH~_iH~ } - replace{ @atom:370 @atom:370_bO~_aO~_dO~_iO~ } - replace{ @atom:371 @atom:371_bCT_aCT_dCT_iCT } - replace{ @atom:372 @atom:372_bHC_aHC_dHC_iHC } - replace{ @atom:373 @atom:373_bCT_aCT_dCT_iCT } - replace{ @atom:374 @atom:374_bHC_aHC_dHC_iHC } - replace{ @atom:375 @atom:375_bCT_aCT_dCT_iCT } - replace{ @atom:376 @atom:376_bHC_aHC_dHC_iHC } - replace{ @atom:377 @atom:377_bNA_aNA_dNA_iNA } - replace{ @atom:378 @atom:378_bC~_aC~_dC~_iC~ } - replace{ @atom:379 @atom:379_bNA_aNA_dNA_iNA } - replace{ @atom:380 @atom:380_bCA_aCA_dCA_iCA } - replace{ @atom:381 @atom:381_bCM_aCM_dCM_iCM } - replace{ @atom:382 @atom:382_bCM_aCM_dCM_iCM } - replace{ @atom:383 @atom:383_bH~_aH~_dH~_iH~ } - replace{ @atom:384 @atom:384_bO~_aO~_dO~_iO~ } - replace{ @atom:385 @atom:385_bH~_aH~_dH~_iH~ } - replace{ @atom:386 @atom:386_bN2_aN2_dN2_iN2 } - replace{ @atom:387 @atom:387_bH~_aH~_dH~_iH~ } - replace{ @atom:388 @atom:388_bH~_aH~_dH~_iH~ } - replace{ @atom:389 @atom:389_bHA_aHA_dHA_iHA } - replace{ @atom:390 @atom:390_bHA_aHA_dHA_iHA } - replace{ @atom:391 @atom:391_bCT_aCT_dCT_iCT } - replace{ @atom:392 @atom:392_bHC_aHC_dHC_iHC } - replace{ @atom:393 @atom:393_bP~_aP~_dP~_iP~ } - replace{ @atom:394 @atom:394_bO2_aO2_dO2_iO2 } - replace{ @atom:395 @atom:395_bOS_aOS_dOS_iOS } - replace{ @atom:396 @atom:396_bCT_aCT_dCT_iCT } - replace{ @atom:397 @atom:397_bCM_aCM_dCM_iCM } - replace{ @atom:398 @atom:398_bCl_aCl_dCl_iCl } - replace{ @atom:399 @atom:399_bCM_aCM_dCM_iCM } - replace{ @atom:400 @atom:400_bF~_aF~_dF~_iF~ } - replace{ @atom:401 @atom:401_bCl_aCl_dCl_iCl } - replace{ @atom:402 @atom:402_bBr_aBr_dBr_iBr } - replace{ @atom:403 @atom:403_bI~_aI~_dI~_iI~ } - replace{ @atom:405 @atom:405_bN3_aN3_dN3_iN3 } - replace{ @atom:406 @atom:406_bLi_aLi_dLi_iLi } - replace{ @atom:407 @atom:407_bNa_aNa_dNa_iNa } - replace{ @atom:408 @atom:408_bK~_aK~_dK~_iK~ } - replace{ @atom:409 @atom:409_bRb_aRb_dRb_iRb } - replace{ @atom:410 @atom:410_bCs_aCs_dCs_iCs } - replace{ @atom:411 @atom:411_bMg_aMg_dMg_iMg } - replace{ @atom:412 @atom:412_bCa_aCa_dCa_iCa } - replace{ @atom:413 @atom:413_bSr_aSr_dSr_iSr } - replace{ @atom:414 @atom:414_bBa_aBa_dBa_iBa } - replace{ @atom:415 @atom:415_bC3_aC3_dC3_iC3 } - replace{ @atom:416 @atom:416_bHC_aHC_dHC_iHC } - replace{ @atom:417 @atom:417_bSH_aSH_dSH_iSH } - replace{ @atom:418 @atom:418_bC3_aC3_dC3_iC3 } - replace{ @atom:419 @atom:419_bHC_aHC_dHC_iHC } - replace{ @atom:420 @atom:420_bOH_aOH_dOH_iOH } - replace{ @atom:421 @atom:421_bCT_aCT_dCT_iCT } - replace{ @atom:422 @atom:422_bHC_aHC_dHC_iHC } - replace{ @atom:423 @atom:423_bCZ_aCZ_dCZ_iCZ } - replace{ @atom:424 @atom:424_bNZ_aNZ_dNZ_iNZ } - replace{ @atom:425 @atom:425_bC3_aC3_dC3_iC3 } - replace{ @atom:426 @atom:426_bHC_aHC_dHC_iHC } - replace{ @atom:427 @atom:427_bNC_aNC_dNC_iNC } - replace{ @atom:428 @atom:428_bH~_aH~_dH~_iH~ } - replace{ @atom:429 @atom:429_bC3_aC3_dC3_iC3 } - replace{ @atom:430 @atom:430_bHC_aHC_dHC_iHC } - replace{ @atom:431 @atom:431_bCT_aCT_dCT_iCT } - replace{ @atom:432 @atom:432_bHC_aHC_dHC_iHC } - replace{ @atom:433 @atom:433_bLP_aLP_dLP_iLP } - replace{ @atom:434 @atom:434_bOH_aOH_dOH_iOH } - replace{ @atom:435 @atom:435_bHO_aHO_dHO_iHO } - replace{ @atom:436 @atom:436_bU~_aU~_dU~_iU~ } - replace{ @atom:437 @atom:437_bOU_aOU_dOU_iOU } - replace{ @atom:438 @atom:438_bCT_aCT_dCT_iCT } - replace{ @atom:439 @atom:439_bOS_aOS_dOS_iOS } - replace{ @atom:440 @atom:440_bP~_aP~_dP~_iP~ } - replace{ @atom:441 @atom:441_bO2_aO2_dO2_iO2 } - replace{ @atom:442 @atom:442_bOS_aOS_dOS_iOS } - replace{ @atom:443 @atom:443_bCT_aCT_dCT_iCT } - replace{ @atom:444 @atom:444_bHC_aHC_dHC_iHC } - replace{ @atom:445 @atom:445_bP~_aP~_dP~_iP~ } - replace{ @atom:446 @atom:446_bO2_aO2_dO2_iO2 } - replace{ @atom:447 @atom:447_bOS_aOS_dOS_iOS } - replace{ @atom:448 @atom:448_bCT_aCT_dCT_iCT } - replace{ @atom:449 @atom:449_bHC_aHC_dHC_iHC } - replace{ @atom:450 @atom:450_bP~_aP~_dP~_iP~ } - replace{ @atom:451 @atom:451_bO2_aO2_dO2_iO2 } - replace{ @atom:452 @atom:452_bOS_aOS_dOS_iOS } - replace{ @atom:453 @atom:453_bCT_aCT_dCT_iCT } - replace{ @atom:454 @atom:454_bHC_aHC_dHC_iHC } - replace{ @atom:455 @atom:455_bCT_aCT_dCT_iCT } - replace{ @atom:456 @atom:456_bHC_aHC_dHC_iHC } - replace{ @atom:457 @atom:457_bCA_aCA_dCA_iCA } - replace{ @atom:458 @atom:458_bCT_aCT_dCT_iCT } - replace{ @atom:459 @atom:459_bHC_aHC_dHC_iHC } - replace{ @atom:460 @atom:460_bCA_aCA_dCA_iCA } - replace{ @atom:461 @atom:461_bCT_aCT_dCT_iCT } - replace{ @atom:462 @atom:462_bHC_aHC_dHC_iHC } - replace{ @atom:463 @atom:463_bCA_aCA_dCA_iCA } - replace{ @atom:464 @atom:464_bCT_aCT_dCT_iCT } - replace{ @atom:465 @atom:465_bC~_aC~_dC~_iC~ } - replace{ @atom:466 @atom:466_bO~_aO~_dO~_iO~ } - replace{ @atom:467 @atom:467_bOS_aOS_dOS_iOS } - replace{ @atom:468 @atom:468_bCT_aCT_dCT_iCT } - replace{ @atom:469 @atom:469_bHC_aHC_dHC_iHC } - replace{ @atom:470 @atom:470_bC~_aC~_dC~_iC~ } - replace{ @atom:471 @atom:471_bC~_aC~_dC~_iC~ } - replace{ @atom:472 @atom:472_bCA_aCA_dCA_iCA } - replace{ @atom:473 @atom:473_bOS_aOS_dOS_iOS } - replace{ @atom:474 @atom:474_bSY_aSY_dSY_iSY } - replace{ @atom:475 @atom:475_bOY_aOY_dOY_iOY } - replace{ @atom:476 @atom:476_bCT_aCT_dCT_iCT } - replace{ @atom:477 @atom:477_bHC_aHC_dHC_iHC } - replace{ @atom:478 @atom:478_bN~_aN~_dN~_iN~ } - replace{ @atom:479 @atom:479_bH~_aH~_dH~_iH~ } - replace{ @atom:480 @atom:480_bN~_aN~_dN~_iN~ } - replace{ @atom:481 @atom:481_bH~_aH~_dH~_iH~ } - replace{ @atom:482 @atom:482_bCT_aCT_dCT_iCT } - replace{ @atom:483 @atom:483_bHC_aHC_dHC_iHC } - replace{ @atom:484 @atom:484_bCT_aCT_dCT_iCT } - replace{ @atom:485 @atom:485_bHC_aHC_dHC_iHC } - replace{ @atom:486 @atom:486_bCT_aCT_dCT_iCT } - replace{ @atom:487 @atom:487_bHC_aHC_dHC_iHC } - replace{ @atom:488 @atom:488_bCA_aCA_dCA_iCA } - replace{ @atom:489 @atom:489_bCA_aCA_dCA_iCA } - replace{ @atom:490 @atom:490_bCT_aCT_dCT_iCT } - replace{ @atom:491 @atom:491_bCT_aCT_dCT_iCT } - replace{ @atom:492 @atom:492_bCT_aCT_dCT_iCT } - replace{ @atom:493 @atom:493_bSY_aSY_dSY_iSY } - replace{ @atom:494 @atom:494_bOY_aOY_dOY_iOY } - replace{ @atom:495 @atom:495_bSZ_aSZ_dSZ_iSZ } - replace{ @atom:496 @atom:496_bSZ_aSZ_dSZ_iSZ } - replace{ @atom:497 @atom:497_bOY_aOY_dOY_iOY } - replace{ @atom:498 @atom:498_bCT_aCT_dCT_iCT } - replace{ @atom:499 @atom:499_bCT_aCT_dCT_iCT } - replace{ @atom:500 @atom:500_bCS_aCS_dCS_iCS } - replace{ @atom:501 @atom:501_bCB_aCB_dCB_iCB } - replace{ @atom:502 @atom:502_bCN_aCN_dCN_iCN } - replace{ @atom:503 @atom:503_bNA_aNA_dNA_iNA } - replace{ @atom:504 @atom:504_bH~_aH~_dH~_iH~ } - replace{ @atom:505 @atom:505_bCT_aCT_dCT_iCT } - replace{ @atom:506 @atom:506_bCR_aCR_dCR_iCR } - replace{ @atom:507 @atom:507_bCV_aCV_dCV_iCV } - replace{ @atom:508 @atom:508_bCW_aCW_dCW_iCW } - replace{ @atom:509 @atom:509_bCR_aCR_dCR_iCR } - replace{ @atom:510 @atom:510_bCX_aCX_dCX_iCX } - replace{ @atom:511 @atom:511_bNB_aNB_dNB_iNB } - replace{ @atom:512 @atom:512_bNA_aNA_dNA_iNA } - replace{ @atom:513 @atom:513_bH~_aH~_dH~_iH~ } - replace{ @atom:514 @atom:514_bCW_aCW_dCW_iCW } - replace{ @atom:515 @atom:515_bCT_aCT_dCT_iCT } - replace{ @atom:516 @atom:516_bCT_aCT_dCT_iCT } - replace{ @atom:517 @atom:517_bCM_aCM_dCM_iCM } - replace{ @atom:518 @atom:518_bCM_aCM_dCM_iCM } - replace{ @atom:519 @atom:519_bC!_aC!_dC!_iC! } - replace{ @atom:520 @atom:520_bNC_aNC_dNC_iNC } - replace{ @atom:521 @atom:521_bCA_aCA_dCA_iCA } - replace{ @atom:522 @atom:522_bCA_aCA_dCA_iCA } - replace{ @atom:523 @atom:523_bCA_aCA_dCA_iCA } - replace{ @atom:524 @atom:524_bHA_aHA_dHA_iHA } - replace{ @atom:525 @atom:525_bHA_aHA_dHA_iHA } - replace{ @atom:526 @atom:526_bHA_aHA_dHA_iHA } - replace{ @atom:527 @atom:527_bNC_aNC_dNC_iNC } - replace{ @atom:528 @atom:528_bCA_aCA_dCA_iCA } - replace{ @atom:529 @atom:529_bHA_aHA_dHA_iHA } - replace{ @atom:530 @atom:530_bNC_aNC_dNC_iNC } - replace{ @atom:531 @atom:531_bCQ_aCQ_dCQ_iCQ } - replace{ @atom:532 @atom:532_bCA_aCA_dCA_iCA } - replace{ @atom:533 @atom:533_bCA_aCA_dCA_iCA } - replace{ @atom:534 @atom:534_bHA_aHA_dHA_iHA } - replace{ @atom:535 @atom:535_bHA_aHA_dHA_iHA } - replace{ @atom:536 @atom:536_bHA_aHA_dHA_iHA } - replace{ @atom:537 @atom:537_bNC_aNC_dNC_iNC } - replace{ @atom:538 @atom:538_bCA_aCA_dCA_iCA } - replace{ @atom:539 @atom:539_bCA_aCA_dCA_iCA } - replace{ @atom:540 @atom:540_bHA_aHA_dHA_iHA } - replace{ @atom:541 @atom:541_bHA_aHA_dHA_iHA } - replace{ @atom:542 @atom:542_bNA_aNA_dNA_iNA } - replace{ @atom:543 @atom:543_bCW_aCW_dCW_iCW } - replace{ @atom:544 @atom:544_bCS_aCS_dCS_iCS } - replace{ @atom:545 @atom:545_bH~_aH~_dH~_iH~ } - replace{ @atom:546 @atom:546_bHA_aHA_dHA_iHA } - replace{ @atom:547 @atom:547_bHA_aHA_dHA_iHA } - replace{ @atom:548 @atom:548_bNA_aNA_dNA_iNA } - replace{ @atom:549 @atom:549_bNB_aNB_dNB_iNB } - replace{ @atom:550 @atom:550_bCU_aCU_dCU_iCU } - replace{ @atom:551 @atom:551_bCS_aCS_dCS_iCS } - replace{ @atom:552 @atom:552_bCW_aCW_dCW_iCW } - replace{ @atom:553 @atom:553_bH~_aH~_dH~_iH~ } - replace{ @atom:554 @atom:554_bHA_aHA_dHA_iHA } - replace{ @atom:555 @atom:555_bHA_aHA_dHA_iHA } - replace{ @atom:556 @atom:556_bHA_aHA_dHA_iHA } - replace{ @atom:557 @atom:557_bNA_aNA_dNA_iNA } - replace{ @atom:558 @atom:558_bCR_aCR_dCR_iCR } - replace{ @atom:559 @atom:559_bNB_aNB_dNB_iNB } - replace{ @atom:560 @atom:560_bCV_aCV_dCV_iCV } - replace{ @atom:561 @atom:561_bCW_aCW_dCW_iCW } - replace{ @atom:562 @atom:562_bH~_aH~_dH~_iH~ } - replace{ @atom:563 @atom:563_bHA_aHA_dHA_iHA } - replace{ @atom:564 @atom:564_bHA_aHA_dHA_iHA } - replace{ @atom:565 @atom:565_bHA_aHA_dHA_iHA } - replace{ @atom:566 @atom:566_bOA_aOA_dOA_iOA } - replace{ @atom:567 @atom:567_bCW_aCW_dCW_iCW } - replace{ @atom:568 @atom:568_bCS_aCS_dCS_iCS } - replace{ @atom:569 @atom:569_bHA_aHA_dHA_iHA } - replace{ @atom:570 @atom:570_bHA_aHA_dHA_iHA } - replace{ @atom:571 @atom:571_bOS_aOS_dOS_iOS } - replace{ @atom:572 @atom:572_bCR_aCR_dCR_iCR } - replace{ @atom:573 @atom:573_bNB_aNB_dNB_iNB } - replace{ @atom:574 @atom:574_bCV_aCV_dCV_iCV } - replace{ @atom:575 @atom:575_bCW_aCW_dCW_iCW } - replace{ @atom:576 @atom:576_bHA_aHA_dHA_iHA } - replace{ @atom:577 @atom:577_bHA_aHA_dHA_iHA } - replace{ @atom:578 @atom:578_bHA_aHA_dHA_iHA } - replace{ @atom:579 @atom:579_bOS_aOS_dOS_iOS } - replace{ @atom:580 @atom:580_bNB_aNB_dNB_iNB } - replace{ @atom:581 @atom:581_bCU_aCU_dCU_iCU } - replace{ @atom:582 @atom:582_bCS_aCS_dCS_iCS } - replace{ @atom:583 @atom:583_bCW_aCW_dCW_iCW } - replace{ @atom:584 @atom:584_bHA_aHA_dHA_iHA } - replace{ @atom:585 @atom:585_bHA_aHA_dHA_iHA } - replace{ @atom:586 @atom:586_bHA_aHA_dHA_iHA } - replace{ @atom:587 @atom:587_bNA_aNA_dNA_iNA } - replace{ @atom:588 @atom:588_bCW_aCW_dCW_iCW } - replace{ @atom:589 @atom:589_bCS_aCS_dCS_iCS } - replace{ @atom:590 @atom:590_bCA_aCA_dCA_iCA } - replace{ @atom:591 @atom:591_bCA_aCA_dCA_iCA } - replace{ @atom:592 @atom:592_bCA_aCA_dCA_iCA } - replace{ @atom:593 @atom:593_bCA_aCA_dCA_iCA } - replace{ @atom:594 @atom:594_bCW_aCW_dCW_iCW } - replace{ @atom:595 @atom:595_bCS_aCS_dCS_iCS } - replace{ @atom:596 @atom:596_bH~_aH~_dH~_iH~ } - replace{ @atom:597 @atom:597_bHA_aHA_dHA_iHA } - replace{ @atom:598 @atom:598_bHA_aHA_dHA_iHA } - replace{ @atom:599 @atom:599_bHA_aHA_dHA_iHA } - replace{ @atom:600 @atom:600_bHA_aHA_dHA_iHA } - replace{ @atom:601 @atom:601_bHA_aHA_dHA_iHA } - replace{ @atom:602 @atom:602_bHA_aHA_dHA_iHA } - replace{ @atom:603 @atom:603_bNC_aNC_dNC_iNC } - replace{ @atom:604 @atom:604_bCA_aCA_dCA_iCA } - replace{ @atom:605 @atom:605_bCA_aCA_dCA_iCA } - replace{ @atom:606 @atom:606_bCA_aCA_dCA_iCA } - replace{ @atom:607 @atom:607_bCA_aCA_dCA_iCA } - replace{ @atom:608 @atom:608_bCA_aCA_dCA_iCA } - replace{ @atom:609 @atom:609_bCA_aCA_dCA_iCA } - replace{ @atom:610 @atom:610_bCA_aCA_dCA_iCA } - replace{ @atom:611 @atom:611_bCA_aCA_dCA_iCA } - replace{ @atom:612 @atom:612_bCA_aCA_dCA_iCA } - replace{ @atom:613 @atom:613_bHA_aHA_dHA_iHA } - replace{ @atom:614 @atom:614_bHA_aHA_dHA_iHA } - replace{ @atom:615 @atom:615_bHA_aHA_dHA_iHA } - replace{ @atom:616 @atom:616_bHA_aHA_dHA_iHA } - replace{ @atom:617 @atom:617_bHA_aHA_dHA_iHA } - replace{ @atom:618 @atom:618_bHA_aHA_dHA_iHA } - replace{ @atom:619 @atom:619_bHA_aHA_dHA_iHA } - replace{ @atom:620 @atom:620_bNC_aNC_dNC_iNC } - replace{ @atom:621 @atom:621_bCQ_aCQ_dCQ_iCQ } - replace{ @atom:622 @atom:622_bNC_aNC_dNC_iNC } - replace{ @atom:623 @atom:623_bCB_aCB_dCB_iCB } - replace{ @atom:624 @atom:624_bCB_aCB_dCB_iCB } - replace{ @atom:625 @atom:625_bCA_aCA_dCA_iCA } - replace{ @atom:626 @atom:626_bNB_aNB_dNB_iNB } - replace{ @atom:627 @atom:627_bCR_aCR_dCR_iCR } - replace{ @atom:628 @atom:628_bNA_aNA_dNA_iNA } - replace{ @atom:629 @atom:629_bHA_aHA_dHA_iHA } - replace{ @atom:630 @atom:630_bHA_aHA_dHA_iHA } - replace{ @atom:631 @atom:631_bHA_aHA_dHA_iHA } - replace{ @atom:632 @atom:632_bH~_aH~_dH~_iH~ } - replace{ @atom:633 @atom:633_bSA_aSA_dSA_iSA } - replace{ @atom:634 @atom:634_bCR_aCR_dCR_iCR } - replace{ @atom:635 @atom:635_bNB_aNB_dNB_iNB } - replace{ @atom:636 @atom:636_bCV_aCV_dCV_iCV } - replace{ @atom:637 @atom:637_bCW_aCW_dCW_iCW } - replace{ @atom:638 @atom:638_bHA_aHA_dHA_iHA } - replace{ @atom:639 @atom:639_bHA_aHA_dHA_iHA } - replace{ @atom:640 @atom:640_bHA_aHA_dHA_iHA } - replace{ @atom:641 @atom:641_bNC_aNC_dNC_iNC } - replace{ @atom:642 @atom:642_bCQ_aCQ_dCQ_iCQ } - replace{ @atom:643 @atom:643_bHA_aHA_dHA_iHA } - replace{ @atom:644 @atom:644_bCA_aCA_dCA_iCA } - replace{ @atom:645 @atom:645_bCT_aCT_dCT_iCT } - replace{ @atom:646 @atom:646_bNC_aNC_dNC_iNC } - replace{ @atom:647 @atom:647_bCA_aCA_dCA_iCA } - replace{ @atom:648 @atom:648_bCA_aCA_dCA_iCA } - replace{ @atom:649 @atom:649_bCA_aCA_dCA_iCA } - replace{ @atom:650 @atom:650_bCA_aCA_dCA_iCA } - replace{ @atom:651 @atom:651_bCA_aCA_dCA_iCA } - replace{ @atom:652 @atom:652_bCA_aCA_dCA_iCA } - replace{ @atom:653 @atom:653_bHA_aHA_dHA_iHA } - replace{ @atom:654 @atom:654_bHA_aHA_dHA_iHA } - replace{ @atom:655 @atom:655_bHA_aHA_dHA_iHA } - replace{ @atom:656 @atom:656_bHA_aHA_dHA_iHA } - replace{ @atom:657 @atom:657_bNA_aNA_dNA_iNA } - replace{ @atom:658 @atom:658_bCR_aCR_dCR_iCR } - replace{ @atom:659 @atom:659_bNB_aNB_dNB_iNB } - replace{ @atom:660 @atom:660_bCV_aCV_dCV_iCV } - replace{ @atom:661 @atom:661_bCW_aCW_dCW_iCW } - replace{ @atom:662 @atom:662_bCT_aCT_dCT_iCT } - replace{ @atom:663 @atom:663_bHA_aHA_dHA_iHA } - replace{ @atom:664 @atom:664_bHA_aHA_dHA_iHA } - replace{ @atom:665 @atom:665_bHA_aHA_dHA_iHA } - replace{ @atom:666 @atom:666_bHC_aHC_dHC_iHC } - replace{ @atom:667 @atom:667_bCT_aCT_dCT_iCT } - replace{ @atom:668 @atom:668_bCT_aCT_dCT_iCT } - replace{ @atom:669 @atom:669_bCT_aCT_dCT_iCT } - replace{ @atom:670 @atom:670_bCT_aCT_dCT_iCT } - replace{ @atom:671 @atom:671_bCT_aCT_dCT_iCT } - replace{ @atom:672 @atom:672_bCT_aCT_dCT_iCT } - replace{ @atom:673 @atom:673_bCT_aCT_dCT_iCT } - replace{ @atom:674 @atom:674_bCT_aCT_dCT_iCT } - replace{ @atom:675 @atom:675_bCT_aCT_dCT_iCT } - replace{ @atom:676 @atom:676_bCT_aCT_dCT_iCT } - replace{ @atom:677 @atom:677_bCT_aCT_dCT_iCT } - replace{ @atom:678 @atom:678_bCT_aCT_dCT_iCT } - replace{ @atom:679 @atom:679_bCT_aCT_dCT_iCT } - replace{ @atom:680 @atom:680_bCT_aCT_dCT_iCT } - replace{ @atom:681 @atom:681_bCT_aCT_dCT_iCT } - replace{ @atom:682 @atom:682_bSH_aSH_dSH_iSH } - replace{ @atom:683 @atom:683_bHS_aHS_dHS_iHS } - replace{ @atom:684 @atom:684_bCA_aCA_dCA_iCA } - replace{ @atom:685 @atom:685_bC^_aC^_dC^_iC^ } - replace{ @atom:686 @atom:686_bN^_aN^_dN^_iN^ } - replace{ @atom:687 @atom:687_bCY_aCY_dCY_iCY } - replace{ @atom:688 @atom:688_bCY_aCY_dCY_iCY } - replace{ @atom:689 @atom:689_bCT_aCT_dCT_iCT } - replace{ @atom:690 @atom:690_bC!_aC!_dC!_iC! } - replace{ @atom:691 @atom:691_bC!_aC!_dC!_iC! } - replace{ @atom:692 @atom:692_bC!_aC!_dC!_iC! } - replace{ @atom:693 @atom:693_bC!_aC!_dC!_iC! } - replace{ @atom:694 @atom:694_bC!_aC!_dC!_iC! } - replace{ @atom:695 @atom:695_bC!_aC!_dC!_iC! } - replace{ @atom:696 @atom:696_bS~_aS~_dS~_iS~ } - replace{ @atom:697 @atom:697_bAc_aAc_dAc_iAc } - replace{ @atom:698 @atom:698_bTh_aTh_dTh_iTh } - replace{ @atom:699 @atom:699_bAm_aAm_dAm_iAm } - replace{ @atom:700 @atom:700_bC+_aC+_dC+_iC+ } - replace{ @atom:701 @atom:701_bCT_aCT_dCT_iCT } - replace{ @atom:702 @atom:702_bHC_aHC_dHC_iHC } - replace{ @atom:703 @atom:703_bLa_aLa_dLa_iLa } - replace{ @atom:704 @atom:704_bNd_aNd_dNd_iNd } - replace{ @atom:705 @atom:705_bEu_aEu_dEu_iEu } - replace{ @atom:706 @atom:706_bGd_aGd_dGd_iGd } - replace{ @atom:707 @atom:707_bYb_aYb_dYb_iYb } - replace{ @atom:708 @atom:708_bCM_aCM_dCM_iCM } - replace{ @atom:709 @atom:709_bCl_aCl_dCl_iCl } - replace{ @atom:710 @atom:710_bHC_aHC_dHC_iHC } - replace{ @atom:711 @atom:711_bCY_aCY_dCY_iCY } - replace{ @atom:712 @atom:712_bCY_aCY_dCY_iCY } - replace{ @atom:713 @atom:713_bCY_aCY_dCY_iCY } - replace{ @atom:714 @atom:714_bCY_aCY_dCY_iCY } - replace{ @atom:715 @atom:715_bCY_aCY_dCY_iCY } - replace{ @atom:716 @atom:716_bCY_aCY_dCY_iCY } - replace{ @atom:718 @atom:718_bCA_aCA_dCA_iCA } - replace{ @atom:719 @atom:719_bF~_aF~_dF~_iF~ } - replace{ @atom:720 @atom:720_bCA_aCA_dCA_iCA } - replace{ @atom:721 @atom:721_bF~_aF~_dF~_iF~ } - replace{ @atom:722 @atom:722_bBr_aBr_dBr_iBr } - replace{ @atom:723 @atom:723_bC2_aC2_dC2_iC2 } - replace{ @atom:724 @atom:724_bCA_aCA_dCA_iCA } - replace{ @atom:725 @atom:725_bCT_aCT_dCT_iCT } - replace{ @atom:726 @atom:726_bF~_aF~_dF~_iF~ } - replace{ @atom:727 @atom:727_bCA_aCA_dCA_iCA } - replace{ @atom:728 @atom:728_bF~_aF~_dF~_iF~ } - replace{ @atom:729 @atom:729_bCA_aCA_dCA_iCA } - replace{ @atom:730 @atom:730_bBr_aBr_dBr_iBr } - replace{ @atom:731 @atom:731_bCA_aCA_dCA_iCA } - replace{ @atom:732 @atom:732_bI~_aI~_dI~_iI~ } - replace{ @atom:733 @atom:733_bCY_aCY_dCY_iCY } - replace{ @atom:734 @atom:734_bSH_aSH_dSH_iSH } - replace{ @atom:735 @atom:735_bCA_aCA_dCA_iCA } - replace{ @atom:736 @atom:736_bCA_aCA_dCA_iCA } - replace{ @atom:737 @atom:737_bCA_aCA_dCA_iCA } - replace{ @atom:738 @atom:738_bCA_aCA_dCA_iCA } - replace{ @atom:739 @atom:739_bCA_aCA_dCA_iCA } - replace{ @atom:740 @atom:740_bHA_aHA_dHA_iHA } - replace{ @atom:741 @atom:741_bHA_aHA_dHA_iHA } - replace{ @atom:742 @atom:742_bCA_aCA_dCA_iCA } - replace{ @atom:743 @atom:743_bN2_aN2_dN2_iN2 } - replace{ @atom:744 @atom:744_bH~_aH~_dH~_iH~ } - replace{ @atom:745 @atom:745_bH~_aH~_dH~_iH~ } - replace{ @atom:746 @atom:746_bHA_aHA_dHA_iHA } - replace{ @atom:747 @atom:747_bCT_aCT_dCT_iCT } - replace{ @atom:748 @atom:748_bCT_aCT_dCT_iCT } - replace{ @atom:749 @atom:749_bNY_aNY_dNY_iNY } - replace{ @atom:750 @atom:750_bNC_aNC_dNC_iNC } - replace{ @atom:751 @atom:751_bNY_aNY_dNY_iNY } - replace{ @atom:752 @atom:752_bCA_aCA_dCA_iCA } - replace{ @atom:753 @atom:753_bNZ_aNZ_dNZ_iNZ } - replace{ @atom:754 @atom:754_bCZ_aCZ_dCZ_iCZ } - replace{ @atom:755 @atom:755_bCT_aCT_dCT_iCT } - replace{ @atom:756 @atom:756_bCT_aCT_dCT_iCT } - replace{ @atom:757 @atom:757_bCT_aCT_dCT_iCT } - replace{ @atom:758 @atom:758_bCT_aCT_dCT_iCT } - replace{ @atom:759 @atom:759_bHC_aHC_dHC_iHC } - replace{ @atom:760 @atom:760_bNO_aNO_dNO_iNO } - replace{ @atom:761 @atom:761_bON_aON_dON_iON } - replace{ @atom:762 @atom:762_bCT_aCT_dCT_iCT } - replace{ @atom:763 @atom:763_bHC_aHC_dHC_iHC } - replace{ @atom:764 @atom:764_bCT_aCT_dCT_iCT } - replace{ @atom:765 @atom:765_bCT_aCT_dCT_iCT } - replace{ @atom:766 @atom:766_bCT_aCT_dCT_iCT } - replace{ @atom:767 @atom:767_bNO_aNO_dNO_iNO } - replace{ @atom:768 @atom:768_bCA_aCA_dCA_iCA } - replace{ @atom:769 @atom:769_bCT_aCT_dCT_iCT } - replace{ @atom:770 @atom:770_bNC_aNC_dNC_iNC } - replace{ @atom:771 @atom:771_bO~_aO~_dO~_iO~ } - replace{ @atom:772 @atom:772_bC~_aC~_dC~_iC~ } - replace{ @atom:773 @atom:773_bOS_aOS_dOS_iOS } - replace{ @atom:774 @atom:774_bCT_aCT_dCT_iCT } - replace{ @atom:775 @atom:775_bCT_aCT_dCT_iCT } - replace{ @atom:776 @atom:776_bCT_aCT_dCT_iCT } - replace{ @atom:777 @atom:777_bHC_aHC_dHC_iHC } - replace{ @atom:778 @atom:778_bHC_aHC_dHC_iHC } - replace{ @atom:779 @atom:779_bHC_aHC_dHC_iHC } - replace{ @atom:780 @atom:780_bOS_aOS_dOS_iOS } - replace{ @atom:781 @atom:781_bP+_aP+_dP+_iP+ } - replace{ @atom:782 @atom:782_bCT_aCT_dCT_iCT } - replace{ @atom:783 @atom:783_bCT_aCT_dCT_iCT } - replace{ @atom:784 @atom:784_bHC_aHC_dHC_iHC } - replace{ @atom:785 @atom:785_bP~_aP~_dP~_iP~ } - replace{ @atom:786 @atom:786_bF~_aF~_dF~_iF~ } - replace{ @atom:787 @atom:787_bN~_aN~_dN~_iN~ } - replace{ @atom:788 @atom:788_bO~_aO~_dO~_iO~ } - replace{ @atom:789 @atom:789_bCT_aCT_dCT_iCT } - replace{ @atom:790 @atom:790_bCA_aCA_dCA_iCA } - replace{ @atom:791 @atom:791_bCF_aCF_dCF_iCF } - replace{ @atom:792 @atom:792_bF~_aF~_dF~_iF~ } - replace{ @atom:793 @atom:793_bCA_aCA_dCA_iCA } - replace{ @atom:794 @atom:794_bHC_aHC_dHC_iHC } - replace{ @atom:798 @atom:798_bCT_aCT_dCT_iCT } - replace{ @atom:799 @atom:799_bHC_aHC_dHC_iHC } - replace{ @atom:900 @atom:900_bNT_aNT_dNT_iNT } - replace{ @atom:901 @atom:901_bNT_aNT_dNT_iNT } - replace{ @atom:902 @atom:902_bNT_aNT_dNT_iNT } - replace{ @atom:903 @atom:903_bCT_aCT_dCT_iCT } - replace{ @atom:904 @atom:904_bCT_aCT_dCT_iCT } - replace{ @atom:905 @atom:905_bCT_aCT_dCT_iCT } - replace{ @atom:906 @atom:906_bCT_aCT_dCT_iCT } - replace{ @atom:907 @atom:907_bCT_aCT_dCT_iCT } - replace{ @atom:908 @atom:908_bCT_aCT_dCT_iCT } - replace{ @atom:909 @atom:909_bH~_aH~_dH~_iH~ } - replace{ @atom:910 @atom:910_bH~_aH~_dH~_iH~ } - replace{ @atom:911 @atom:911_bHC_aHC_dHC_iHC } - replace{ @atom:912 @atom:912_bCT_aCT_dCT_iCT } - replace{ @atom:913 @atom:913_bCT_aCT_dCT_iCT } - replace{ @atom:914 @atom:914_bCT_aCT_dCT_iCT } - replace{ @atom:915 @atom:915_bCT_aCT_dCT_iCT } - replace{ @atom:916 @atom:916_bCA_aCA_dCA_iCA } - replace{ @atom:917 @atom:917_bCA_aCA_dCA_iCA } - replace{ @atom:918 @atom:918_bCA_aCA_dCA_iCA } - replace{ @atom:919 @atom:919_bCT_aCT_dCT_iCT } - replace{ @atom:920 @atom:920_bCT_aCT_dCT_iCT } - replace{ @atom:921 @atom:921_bCT_aCT_dCT_iCT } - replace{ @atom:922 @atom:922_bCT_aCT_dCT_iCT } - replace{ @atom:923 @atom:923_bCT_aCT_dCT_iCT } - replace{ @atom:924 @atom:924_bCT_aCT_dCT_iCT } - replace{ @atom:925 @atom:925_bCZ_aCZ_dCZ_iCZ } - replace{ @atom:926 @atom:926_bHC_aHC_dHC_iHC } - replace{ @atom:927 @atom:927_bCT_aCT_dCT_iCT } - replace{ @atom:928 @atom:928_bCT_aCT_dCT_iCT } - replace{ @atom:929 @atom:929_bCT_aCT_dCT_iCT } - replace{ @atom:930 @atom:930_bCT_aCT_dCT_iCT } - replace{ @atom:931 @atom:931_bCO_aCO_dCO_iCO } - replace{ @atom:932 @atom:932_bCO_aCO_dCO_iCO } - replace{ @atom:933 @atom:933_bCO_aCO_dCO_iCO } - replace{ @atom:934 @atom:934_bOH_aOH_dOH_iOH } - replace{ @atom:935 @atom:935_bHO_aHO_dHO_iHO } - replace{ @atom:936 @atom:936_bN§_aN§_dN§_iN§ } - replace{ @atom:937 @atom:937_bN§_aN§_dN§_iN§ } - replace{ @atom:938 @atom:938_bN§_aN§_dN§_iN§ } - replace{ @atom:939 @atom:939_bCZ_aCZ_dCZ_iCZ } - replace{ @atom:940 @atom:940_bN3_aN3_dN3_iN3 } - replace{ @atom:941 @atom:941_bH3_aH3_dH3_iH3 } - replace{ @atom:942 @atom:942_bCT_aCT_dCT_iCT } - replace{ @atom:943 @atom:943_bCT_aCT_dCT_iCT } - replace{ @atom:944 @atom:944_bCT_aCT_dCT_iCT } - replace{ @atom:945 @atom:945_bCT_aCT_dCT_iCT } - replace{ @atom:946 @atom:946_bCW_aCW_dCW_iCW } - replace{ @atom:947 @atom:947_bCS_aCS_dCS_iCS } - replace{ @atom:948 @atom:948_bC!_aC!_dC!_iC! } - replace{ @atom:949 @atom:949_bC!_aC!_dC!_iC! } - replace{ @atom:950 @atom:950_bHC_aHC_dHC_iHC } - replace{ @atom:951 @atom:951_bCT_aCT_dCT_iCT } - replace{ @atom:952 @atom:952_bC~_aC~_dC~_iC~ } - replace{ @atom:953 @atom:953_bN3_aN3_dN3_iN3 } - replace{ @atom:954 @atom:954_bO2_aO2_dO2_iO2 } - replace{ @atom:955 @atom:955_bH3_aH3_dH3_iH3 } - replace{ @atom:956 @atom:956_bF~_aF~_dF~_iF~ } - replace{ @atom:957 @atom:957_bCT_aCT_dCT_iCT } - replace{ @atom:958 @atom:958_bHC_aHC_dHC_iHC } - replace{ @atom:959 @atom:959_bCT_aCT_dCT_iCT } - replace{ @atom:960 @atom:960_bCT_aCT_dCT_iCT } - replace{ @atom:961 @atom:961_bCF_aCF_dCF_iCF } - replace{ @atom:962 @atom:962_bCF_aCF_dCF_iCF } - replace{ @atom:963 @atom:963_bCF_aCF_dCF_iCF } - replace{ @atom:964 @atom:964_bCF_aCF_dCF_iCF } - replace{ @atom:965 @atom:965_bF~_aF~_dF~_iF~ } - replace{ @atom:966 @atom:966_bCT_aCT_dCT_iCT } - replace{ @atom:967 @atom:967_bHC_aHC_dHC_iHC } - replace{ @atom:968 @atom:968_bCT_aCT_dCT_iCT } - replace{ @atom:969 @atom:969_bCT_aCT_dCT_iCT } - replace{ @atom:970 @atom:970_bCl_aCl_dCl_iCl } - replace{ @atom:971 @atom:971_bCT_aCT_dCT_iCT } - replace{ @atom:972 @atom:972_bHC_aHC_dHC_iHC } - replace{ @atom:973 @atom:973_bCT_aCT_dCT_iCT } - replace{ @atom:974 @atom:974_bCT_aCT_dCT_iCT } - replace{ @atom:975 @atom:975_bBr_aBr_dBr_iBr } - replace{ @atom:976 @atom:976_bCT_aCT_dCT_iCT } - replace{ @atom:977 @atom:977_bHC_aHC_dHC_iHC } - replace{ @atom:978 @atom:978_bCT_aCT_dCT_iCT } - replace{ @atom:979 @atom:979_bCT_aCT_dCT_iCT } - replace{ @atom:980 @atom:980_bF~_aF~_dF~_iF~ } - replace{ @atom:981 @atom:981_bCl_aCl_dCl_iCl } - replace{ @atom:982 @atom:982_bBr_aBr_dBr_iBr } - replace{ @atom:983 @atom:983_bCA_aCA_dCA_iCA } - replace{ @atom:984 @atom:984_bOS_aOS_dOS_iOS } - replace{ @atom:985 @atom:985_bCT_aCT_dCT_iCT } - replace{ @atom:986 @atom:986_bF~_aF~_dF~_iF~ } - replace{ @atom:987 @atom:987_bN~_aN~_dN~_iN~ } - replace{ @atom:988 @atom:988_bCA_aCA_dCA_iCA } - replace{ @atom:989 @atom:989_bCT_aCT_dCT_iCT } - replace{ @atom:990 @atom:990_bC~_aC~_dC~_iC~ } - replace{ @atom:991 @atom:991_bC~_aC~_dC~_iC~ } - replace{ @atom:992 @atom:992_bO~_aO~_dO~_iO~ } - replace{ @atom:993 @atom:993_bN~_aN~_dN~_iN~ } - replace{ @atom:994 @atom:994_bH~_aH~_dH~_iH~ } - replace{ @atom:995 @atom:995_bOH_aOH_dOH_iOH } - replace{ @atom:996 @atom:996_bHO_aHO_dHO_iHO } - replace{ @atom:997 @atom:997_bCT_aCT_dCT_iCT } - replace{ @atom:998 @atom:998_bCT_aCT_dCT_iCT } - replace{ @atom:1000 @atom:1000_bC!_aC!_dC!_iC! } - replace{ @atom:1001 @atom:1001_bC!_aC!_dC!_iC! } - replace{ @atom:1002 @atom:1002_bC!_aC!_dC!_iC! } - replace{ @atom:1003 @atom:1003_bC!_aC!_dC!_iC! } - replace{ @atom:1004 @atom:1004_bCA_aCA_dCA_iCA } - replace{ @atom:1005 @atom:1005_bZn_aZn_dZn_iZn } - replace{ @atom:1006 @atom:1006_bXC_aXC_dXC_iXC } - replace{ @atom:1007 @atom:1007_bXB_aXB_dXB_iXB } - replace{ @atom:1008 @atom:1008_bXI_aXI_dXI_iXI } - replace{ @atom:1009 @atom:1009_bCA_aCA_dCA_iCA } - replace{ @atom:1010 @atom:1010_bCl_aCl_dCl_iCl } - replace{ @atom:1011 @atom:1011_bCT_aCT_dCT_iCT } - replace{ @atom:1012 @atom:1012_bCT_aCT_dCT_iCT } - replace{ @atom:1013 @atom:1013_bCT_aCT_dCT_iCT } - replace{ @atom:1014 @atom:1014_bI~_aI~_dI~_iI~ } - replace{ @atom:1015 @atom:1015_bHC_aHC_dHC_iHC } - replace{ @atom:1016 @atom:1016_bCA_aCA_dCA_iCA } - replace{ @atom:1017 @atom:1017_bBr_aBr_dBr_iBr } - replace{ @atom:1018 @atom:1018_bCA_aCA_dCA_iCA } - replace{ @atom:1019 @atom:1019_bI~_aI~_dI~_iI~ } - replace{ @atom:1021 @atom:1021_bN~_aN~_dN~_iN~ } - replace{ @atom:1022 @atom:1022_bCA_aCA_dCA_iCA } - replace{ @atom:1025 @atom:1025_bO^_aO^_dO^_iO^ } - replace{ @atom:1026 @atom:1026_bCY_aCY_dCY_iCY } - replace{ @atom:1027 @atom:1027_bCY_aCY_dCY_iCY } - replace{ @atom:1028 @atom:1028_bCY_aCY_dCY_iCY } - replace{ @atom:1029 @atom:1029_bHC_aHC_dHC_iHC } - replace{ @atom:1032 @atom:1032_bCA_aCA_dCA_iCA } - replace{ @atom:1033 @atom:1033_bN~_aN~_dN~_iN~ } - replace{ @atom:1034 @atom:1034_bCA_aCA_dCA_iCA } - replace{ @atom:1035 @atom:1035_bC~_aC~_dC~_iC~ } - replace{ @atom:1036 @atom:1036_bO~_aO~_dO~_iO~ } - replace{ @atom:1037 @atom:1037_bNM_aNM_dNM_iNM } - replace{ @atom:1038 @atom:1038_bCT_aCT_dCT_iCT } - replace{ @atom:1039 @atom:1039_bCT_aCT_dCT_iCT } - replace{ @atom:1040 @atom:1040_bCT_aCT_dCT_iCT } - replace{ @atom:1041 @atom:1041_bCT_aCT_dCT_iCT } - replace{ @atom:1042 @atom:1042_bHC_aHC_dHC_iHC } - replace{ @atom:1043 @atom:1043_bC~_aC~_dC~_iC~ } - replace{ @atom:1044 @atom:1044_bO~_aO~_dO~_iO~ } - replace{ @atom:1045 @atom:1045_bHC_aHC_dHC_iHC } - replace{ @atom:1049 @atom:1049_bCT_aCT_dCT_iCT } - replace{ @atom:1050 @atom:1050_bCT_aCT_dCT_iCT } - replace{ @atom:1051 @atom:1051_bCT_aCT_dCT_iCT } - replace{ @atom:1052 @atom:1052_bCT_aCT_dCT_iCT } - replace{ @atom:1053 @atom:1053_bCT_aCT_dCT_iCT } - replace{ @atom:1054 @atom:1054_bCT_aCT_dCT_iCT } - replace{ @atom:1055 @atom:1055_bCT_aCT_dCT_iCT } - replace{ @atom:1056 @atom:1056_bCT_aCT_dCT_iCT } - replace{ @atom:1057 @atom:1057_bCT_aCT_dCT_iCT } - replace{ @atom:1058 @atom:1058_bCT_aCT_dCT_iCT } - replace{ @atom:1060 @atom:1060_bSi_aSi_dSi_iSi } - replace{ @atom:1061 @atom:1061_bSi_aSi_dSi_iSi } - replace{ @atom:1062 @atom:1062_bSi_aSi_dSi_iSi } - replace{ @atom:1063 @atom:1063_bSi_aSi_dSi_iSi } - replace{ @atom:1064 @atom:1064_bH~_aH~_dH~_iH~ } - replace{ @atom:1065 @atom:1065_bCT_aCT_dCT_iCT } - replace{ @atom:1066 @atom:1066_bCT_aCT_dCT_iCT } - replace{ @atom:1067 @atom:1067_bCT_aCT_dCT_iCT } - replace{ @atom:1068 @atom:1068_bCT_aCT_dCT_iCT } - replace{ @atom:1069 @atom:1069_bCA_aCA_dCA_iCA } - replace{ @atom:1070 @atom:1070_bSi_aSi_dSi_iSi } - replace{ @atom:1071 @atom:1071_bSi_aSi_dSi_iSi } - replace{ @atom:1072 @atom:1072_bSi_aSi_dSi_iSi } - replace{ @atom:1073 @atom:1073_bOH_aOH_dOH_iOH } - replace{ @atom:1074 @atom:1074_bHO_aHO_dHO_iHO } - replace{ @atom:1075 @atom:1075_bSi_aSi_dSi_iSi } - replace{ @atom:1076 @atom:1076_bSi_aSi_dSi_iSi } - replace{ @atom:1077 @atom:1077_bSi_aSi_dSi_iSi } - replace{ @atom:1078 @atom:1078_bOS_aOS_dOS_iOS } - replace{ @atom:1079 @atom:1079_bSi_aSi_dSi_iSi } - replace{ @atom:1080 @atom:1080_bSi_aSi_dSi_iSi } - replace{ @atom:1081 @atom:1081_bSi_aSi_dSi_iSi } - replace{ @atom:1082 @atom:1082_bSi_aSi_dSi_iSi } - replace{ @atom:1083 @atom:1083_bSi_aSi_dSi_iSi } - replace{ @atom:1084 @atom:1084_bSi_aSi_dSi_iSi } - replace{ @atom:1096 @atom:1096_bCA_aCA_dCA_iCA } - replace{ @atom:1097 @atom:1097_bHA_aHA_dHA_iHA } - replace{ @atom:1098 @atom:1098_bCA_aCA_dCA_iCA } - replace{ @atom:1099 @atom:1099_bHA_aHA_dHA_iHA } - replace{ @atom:1100 @atom:1100_bF~_aF~_dF~_iF~ } - replace{ @atom:1101 @atom:1101_bCl_aCl_dCl_iCl } - replace{ @atom:1102 @atom:1102_bBr_aBr_dBr_iBr } - replace{ @atom:1103 @atom:1103_bI~_aI~_dI~_iI~ } - replace{ @atom:1106 @atom:1106_bLi_aLi_dLi_iLi } - replace{ @atom:1107 @atom:1107_bNa_aNa_dNa_iNa } - replace{ @atom:1108 @atom:1108_bK~_aK~_dK~_iK~ } - replace{ @atom:1109 @atom:1109_bRb_aRb_dRb_iRb } - replace{ @atom:1110 @atom:1110_bCs_aCs_dCs_iCs } - replace{ @atom:1111 @atom:1111_bMg_aMg_dMg_iMg } - replace{ @atom:1112 @atom:1112_bCa_aCa_dCa_iCa } - replace{ @atom:1113 @atom:1113_bSr_aSr_dSr_iSr } - replace{ @atom:1114 @atom:1114_bBa_aBa_dBa_iBa } - replace{ @atom:1120 @atom:1120_bCT_aCT_dCT_iCT } - replace{ @atom:1121 @atom:1121_bCT_aCT_dCT_iCT } - replace{ @atom:1122 @atom:1122_bCT_aCT_dCT_iCT } - replace{ @atom:1123 @atom:1123_bCT_aCT_dCT_iCT } - replace{ @atom:1124 @atom:1124_bHC_aHC_dHC_iHC } - replace{ @atom:1125 @atom:1125_bN3_aN3_dN3_iN3 } - replace{ @atom:1126 @atom:1126_bCA_aCA_dCA_iCA } - replace{ @atom:1127 @atom:1127_bN3_aN3_dN3_iN3 } - replace{ @atom:1128 @atom:1128_bCA_aCA_dCA_iCA } - replace{ @atom:1151 @atom:1151_bC|_aC|_dC|_iC| } - replace{ @atom:1152 @atom:1152_bC|_aC|_dC|_iC| } - replace{ @atom:1153 @atom:1153_bHC_aHC_dHC_iHC } - replace{ @atom:1154 @atom:1154_bCM_aCM_dCM_iCM } - replace{ @atom:1155 @atom:1155_bCM_aCM_dCM_iCM } - replace{ @atom:1156 @atom:1156_bCM_aCM_dCM_iCM } - replace{ @atom:1157 @atom:1157_bC°_aC°_dC°_iC° } - replace{ @atom:1158 @atom:1158_bC°_aC°_dC°_iC° } - replace{ @atom:1159 @atom:1159_bO~_aO~_dO~_iO~ } - replace{ @atom:1160 @atom:1160_bC°_aC°_dC°_iC° } - replace{ @atom:1161 @atom:1161_bO~_aO~_dO~_iO~ } - replace{ @atom:1200 @atom:1200_bCT_aCT_dCT_iCT } - replace{ @atom:1233 @atom:1233_bSA_aSA_dSA_iSA } - replace{ @atom:1234 @atom:1234_bCR_aCR_dCR_iCR } - replace{ @atom:1235 @atom:1235_bNB_aNB_dNB_iNB } - replace{ @atom:1236 @atom:1236_bCV_aCV_dCV_iCV } - replace{ @atom:1237 @atom:1237_bCW_aCW_dCW_iCW } - replace{ @atom:1239 @atom:1239_bHA_aHA_dHA_iHA } - replace{ @atom:1240 @atom:1240_bHA_aHA_dHA_iHA } - replace{ @atom:1260 @atom:1260_bCT_aCT_dCT_iCT } - replace{ @atom:1261 @atom:1261_bCT_aCT_dCT_iCT } - replace{ @atom:1262 @atom:1262_bOH_aOH_dOH_iOH } - replace{ @atom:1263 @atom:1263_bHO_aHO_dHO_iHO } - replace{ @atom:1264 @atom:1264_bF~_aF~_dF~_iF~ } - replace{ @atom:1265 @atom:1265_bHC_aHC_dHC_iHC } - replace{ @atom:1268 @atom:1268_bCY_aCY_dCY_iCY } - replace{ @atom:1269 @atom:1269_bCM_aCM_dCM_iCM } - replace{ @atom:1270 @atom:1270_bCY_aCY_dCY_iCY } - replace{ @atom:1271 @atom:1271_bCZ_aCZ_dCZ_iCZ } - replace{ @atom:9999 @atom:9999_btipO_atipO_dtipO_itipO } - replace{ @atom:9998 @atom:9998_btipH_atipH_dtipH_itipH } - replace{ @atom:9997 @atom:9997_btipO_atipO_dtipO_itipO } - replace{ @atom:9996 @atom:9996_btipH_atipH_dtipH_itipH } - replace{ @atom:9995 @atom:9995_btipM_atipM_dtipM_itipM } - replace{ @atom:9994 @atom:9994_btipO_atipO_dtipO_itipO } - replace{ @atom:9993 @atom:9993_btipH_atipH_dtipH_itipH } - replace{ @atom:9992 @atom:9992_btipL_atipL_dtipL_itipL } - replace{ @atom:9991 @atom:9991_bspcO_aspcO_dspcO_ispcO } - replace{ @atom:9989 @atom:9989_bspcO_aspcO_dspcO_ispcO } - replace{ @atom:9990 @atom:9990_bspcH_aspcH_dspcH_ispcH } - replace{ @atom:9988 @atom:9988_bspcH_aspcH_dspcH_ispcH } - replace{ @atom:9987 @atom:9987_bopcO_aopcO_dopcO_iopcO } - replace{ @atom:9986 @atom:9986_bopcH_aopcH_dopcH_iopcH } - replace{ @atom:9985 @atom:9985_bopcE_aopcE_dopcE_iopcE } - - - # --------------- Non-Bonded interactions: --------------------- - # https://docs.lammps.org/pair_lj.html - # Syntax: - # pair_coeff AtomType1 AtomType2 parameters... - - write_once("In Settings") { - pair_coeff @atom:1_bH~_aH~_dH~_iH~ @atom:1_bH~_aH~_dH~_iH~ 0.030 2.460 - pair_coeff @atom:2_bHe_aHe_dHe_iHe @atom:2_bHe_aHe_dHe_iHe 0.020 2.556 - pair_coeff @atom:3_bLi_aLi_dLi_iLi @atom:3_bLi_aLi_dLi_iLi 0.018 2.126 - pair_coeff @atom:4_bBe_aBe_dBe_iBe @atom:4_bBe_aBe_dBe_iBe 0.05 3.25 - pair_coeff @atom:5_bB~_aB~_dB~_iB~ @atom:5_bB~_aB~_dB~_iB~ 0.05 3.60 - pair_coeff @atom:6_bC~_aC~_dC~_iC~ @atom:6_bC~_aC~_dC~_iC~ 0.068 3.550 - pair_coeff @atom:7_bN~_aN~_dN~_iN~ @atom:7_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:8_bO~_aO~_dO~_iO~ @atom:8_bO~_aO~_dO~_iO~ 0.170 3.000 - pair_coeff @atom:9_bF~_aF~_dF~_iF~ @atom:9_bF~_aF~_dF~_iF~ 0.060 2.900 - pair_coeff @atom:10_bNe_aNe_dNe_iNe @atom:10_bNe_aNe_dNe_iNe 0.069 2.780 - pair_coeff @atom:11_bNa_aNa_dNa_iNa @atom:11_bNa_aNa_dNa_iNa 0.003 3.330 - pair_coeff @atom:12_bMg_aMg_dMg_iMg @atom:12_bMg_aMg_dMg_iMg 0.05 3.40 - pair_coeff @atom:13_bAl_aAl_dAl_iAl @atom:13_bAl_aAl_dAl_iAl 0.10 4.05 - pair_coeff @atom:14_bSi_aSi_dSi_iSi @atom:14_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:15_bP~_aP~_dP~_iP~ @atom:15_bP~_aP~_dP~_iP~ 0.200 3.740 - pair_coeff @atom:16_bS~_aS~_dS~_iS~ @atom:16_bS~_aS~_dS~_iS~ 0.355 3.600 - pair_coeff @atom:17_bCl_aCl_dCl_iCl @atom:17_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:18_bAr_aAr_dAr_iAr @atom:18_bAr_aAr_dAr_iAr 0.234 3.401 - pair_coeff @atom:20_bNe_aNe_dNe_iNe @atom:20_bNe_aNe_dNe_iNe 0.100 2.0 - pair_coeff @atom:35_bBr_aBr_dBr_iBr @atom:35_bBr_aBr_dBr_iBr 0.470 3.470 - pair_coeff @atom:53_bI~_aI~_dI~_iI~ @atom:53_bI~_aI~_dI~_iI~ 0.58 3.55 - pair_coeff @atom:54_bCT_aCT_dCT_iCT @atom:54_bCT_aCT_dCT_iCT 0.066 3.550 - pair_coeff @atom:55_bCT_aCT_dCT_iCT @atom:55_bCT_aCT_dCT_iCT 0.072 3.400 - pair_coeff @atom:56_bCT_aCT_dCT_iCT @atom:56_bCT_aCT_dCT_iCT 0.070 3.340 - pair_coeff @atom:57_bCT_aCT_dCT_iCT @atom:57_bCT_aCT_dCT_iCT 0.066 3.510 - pair_coeff @atom:58_bCT_aCT_dCT_iCT @atom:58_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:59_bCT_aCT_dCT_iCT @atom:59_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:60_bHC_aHC_dHC_iHC @atom:60_bHC_aHC_dHC_iHC 0.026 2.480 - pair_coeff @atom:61_bCT_aCT_dCT_iCT @atom:61_bCT_aCT_dCT_iCT 0.066 3.550 - pair_coeff @atom:62_bCT_aCT_dCT_iCT @atom:62_bCT_aCT_dCT_iCT 0.066 3.510 - pair_coeff @atom:63_bCT_aCT_dCT_iCT @atom:63_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:64_bCT_aCT_dCT_iCT @atom:64_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:66_bC4_aC4_dC4_iC4 @atom:66_bC4_aC4_dC4_iC4 0.294 3.730 - pair_coeff @atom:67_bC3_aC3_dC3_iC3 @atom:67_bC3_aC3_dC3_iC3 0.207 3.775 - pair_coeff @atom:68_bC3_aC3_dC3_iC3 @atom:68_bC3_aC3_dC3_iC3 0.175 3.905 - pair_coeff @atom:69_bC3_aC3_dC3_iC3 @atom:69_bC3_aC3_dC3_iC3 0.160 3.910 - pair_coeff @atom:70_bC3_aC3_dC3_iC3 @atom:70_bC3_aC3_dC3_iC3 0.145 3.960 - pair_coeff @atom:71_bC2_aC2_dC2_iC2 @atom:71_bC2_aC2_dC2_iC2 0.118 3.905 - pair_coeff @atom:72_bC9_aC9_dC9_iC9 @atom:72_bC9_aC9_dC9_iC9 0.140 3.850 - pair_coeff @atom:73_bCH_aCH_dCH_iCH @atom:73_bCH_aCH_dCH_iCH 0.080 3.850 - pair_coeff @atom:74_bC8_aC8_dC8_iC8 @atom:74_bC8_aC8_dC8_iC8 0.115 3.800 - pair_coeff @atom:75_bCD_aCD_dCD_iCD @atom:75_bCD_aCD_dCD_iCD 0.110 3.750 - pair_coeff @atom:76_bCT_aCT_dCT_iCT @atom:76_bCT_aCT_dCT_iCT 0.050 3.800 - pair_coeff @atom:77_bC7_aC7_dC7_iC7 @atom:77_bC7_aC7_dC7_iC7 0.105 3.750 - pair_coeff @atom:78_bOH_aOH_dOH_iOH @atom:78_bOH_aOH_dOH_iOH 0.170 3.070 - pair_coeff @atom:79_bHO_aHO_dHO_iHO @atom:79_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:80_bC3_aC3_dC3_iC3 @atom:80_bC3_aC3_dC3_iC3 0.207 3.775 - pair_coeff @atom:81_bC2_aC2_dC2_iC2 @atom:81_bC2_aC2_dC2_iC2 0.118 3.905 - pair_coeff @atom:82_bSH_aSH_dSH_iSH @atom:82_bSH_aSH_dSH_iSH 0.250 3.700 - pair_coeff @atom:83_bSH_aSH_dSH_iSH @atom:83_bSH_aSH_dSH_iSH 0.250 3.550 - pair_coeff @atom:84_bS~_aS~_dS~_iS~ @atom:84_bS~_aS~_dS~_iS~ 0.250 3.550 - pair_coeff @atom:85_bS~_aS~_dS~_iS~ @atom:85_bS~_aS~_dS~_iS~ 0.250 3.550 - pair_coeff @atom:86_bHS_aHS_dHS_iHS @atom:86_bHS_aHS_dHS_iHS 0.0 0.0 - pair_coeff @atom:87_bHS_aHS_dHS_iHS @atom:87_bHS_aHS_dHS_iHS 0.0 0.0 - pair_coeff @atom:88_bC3_aC3_dC3_iC3 @atom:88_bC3_aC3_dC3_iC3 0.207 3.775 - pair_coeff @atom:89_bC2_aC2_dC2_iC2 @atom:89_bC2_aC2_dC2_iC2 0.118 3.905 - pair_coeff @atom:90_bC3_aC3_dC3_iC3 @atom:90_bC3_aC3_dC3_iC3 0.170 3.800 - pair_coeff @atom:91_bC2_aC2_dC2_iC2 @atom:91_bC2_aC2_dC2_iC2 0.118 3.800 - pair_coeff @atom:92_bC3_aC3_dC3_iC3 @atom:92_bC3_aC3_dC3_iC3 0.170 3.800 - pair_coeff @atom:93_bC2_aC2_dC2_iC2 @atom:93_bC2_aC2_dC2_iC2 0.118 3.800 - pair_coeff @atom:94_bNZ_aNZ_dNZ_iNZ @atom:94_bNZ_aNZ_dNZ_iNZ 0.170 3.200 - pair_coeff @atom:95_bCZ_aCZ_dCZ_iCZ @atom:95_bCZ_aCZ_dCZ_iCZ 0.150 3.650 - pair_coeff @atom:96_bC3_aC3_dC3_iC3 @atom:96_bC3_aC3_dC3_iC3 0.207 3.775 - pair_coeff @atom:100_bDM_aDM_dDM_iDM @atom:100_bDM_aDM_dDM_iDM 0.0 0.0 - pair_coeff @atom:101_bHe_aHe_dHe_iHe @atom:101_bHe_aHe_dHe_iHe 0.020 2.556 - pair_coeff @atom:102_bNe_aNe_dNe_iNe @atom:102_bNe_aNe_dNe_iNe 0.069 2.780 - pair_coeff @atom:103_bAr_aAr_dAr_iAr @atom:103_bAr_aAr_dAr_iAr 0.2339 3.401 - pair_coeff @atom:104_bKr_aKr_dKr_iKr @atom:104_bKr_aKr_dKr_iKr 0.3170 3.624 - pair_coeff @atom:105_bXe_aXe_dXe_iXe @atom:105_bXe_aXe_dXe_iXe 0.4330 3.935 - pair_coeff @atom:106_bCH_aCH_dCH_iCH @atom:106_bCH_aCH_dCH_iCH 0.080 3.850 - pair_coeff @atom:107_bCT_aCT_dCT_iCT @atom:107_bCT_aCT_dCT_iCT 0.050 3.800 - pair_coeff @atom:108_bOS_aOS_dOS_iOS @atom:108_bOS_aOS_dOS_iOS 0.170 3.000 - pair_coeff @atom:109_bC3_aC3_dC3_iC3 @atom:109_bC3_aC3_dC3_iC3 0.170 3.800 - pair_coeff @atom:110_bC2_aC2_dC2_iC2 @atom:110_bC2_aC2_dC2_iC2 0.118 3.800 - pair_coeff @atom:118_bC2_aC2_dC2_iC2 @atom:118_bC2_aC2_dC2_iC2 0.118 3.800 - pair_coeff @atom:119_bCl_aCl_dCl_iCl @atom:119_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:120_bCH_aCH_dCH_iCH @atom:120_bCH_aCH_dCH_iCH 0.080 3.800 - pair_coeff @atom:121_bCl_aCl_dCl_iCl @atom:121_bCl_aCl_dCl_iCl 0.300 3.470 - pair_coeff @atom:122_bCT_aCT_dCT_iCT @atom:122_bCT_aCT_dCT_iCT 0.050 3.800 - pair_coeff @atom:123_bCl_aCl_dCl_iCl @atom:123_bCl_aCl_dCl_iCl 0.266 3.470 - pair_coeff @atom:124_bSZ_aSZ_dSZ_iSZ @atom:124_bSZ_aSZ_dSZ_iSZ 0.395 3.56 - pair_coeff @atom:125_bOY_aOY_dOY_iOY @atom:125_bOY_aOY_dOY_iOY 0.280 2.93 - pair_coeff @atom:126_bC3_aC3_dC3_iC3 @atom:126_bC3_aC3_dC3_iC3 0.160 3.81 - pair_coeff @atom:127_bNT_aNT_dNT_iNT @atom:127_bNT_aNT_dNT_iNT 0.170 3.42 - pair_coeff @atom:128_bH~_aH~_dH~_iH~ @atom:128_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:129_bO~_aO~_dO~_iO~ @atom:129_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:130_bN~_aN~_dN~_iN~ @atom:130_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:131_bC~_aC~_dC~_iC~ @atom:131_bC~_aC~_dC~_iC~ 0.115 3.800 - pair_coeff @atom:132_bC3_aC3_dC3_iC3 @atom:132_bC3_aC3_dC3_iC3 0.170 3.80 - pair_coeff @atom:135_bCT_aCT_dCT_iCT @atom:135_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:136_bCT_aCT_dCT_iCT @atom:136_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:137_bCT_aCT_dCT_iCT @atom:137_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:138_bCT_aCT_dCT_iCT @atom:138_bCT_aCT_dCT_iCT 0.060 3.570 - pair_coeff @atom:139_bCT_aCT_dCT_iCT @atom:139_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:140_bHC_aHC_dHC_iHC @atom:140_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:141_bCM_aCM_dCM_iCM @atom:141_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:142_bCM_aCM_dCM_iCM @atom:142_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:143_bCM_aCM_dCM_iCM @atom:143_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:144_bHC_aHC_dHC_iHC @atom:144_bHC_aHC_dHC_iHC 0.030 2.420 - pair_coeff @atom:145_bCA_aCA_dCA_iCA @atom:145_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:146_bHA_aHA_dHA_iHA @atom:146_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:147_bCB_aCB_dCB_iCB @atom:147_bCB_aCB_dCB_iCB 0.068 3.550 - pair_coeff @atom:148_bCT_aCT_dCT_iCT @atom:148_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:149_bCT_aCT_dCT_iCT @atom:149_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:150_bC=_aC=_dC=_iC= @atom:150_bC=_aC=_dC=_iC= 0.076 3.550 - pair_coeff @atom:151_bCl_aCl_dCl_iCl @atom:151_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:152_bCT_aCT_dCT_iCT @atom:152_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:153_bHC_aHC_dHC_iHC @atom:153_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:154_bOH_aOH_dOH_iOH @atom:154_bOH_aOH_dOH_iOH 0.170 3.120 - pair_coeff @atom:155_bHO_aHO_dHO_iHO @atom:155_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:156_bHC_aHC_dHC_iHC @atom:156_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:157_bCT_aCT_dCT_iCT @atom:157_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:158_bCT_aCT_dCT_iCT @atom:158_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:159_bCT_aCT_dCT_iCT @atom:159_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:160_bOH_aOH_dOH_iOH @atom:160_bOH_aOH_dOH_iOH 0.170 3.150 - pair_coeff @atom:165_bCA_aCA_dCA_iCA @atom:165_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:166_bCA_aCA_dCA_iCA @atom:166_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:167_bOH_aOH_dOH_iOH @atom:167_bOH_aOH_dOH_iOH 0.170 3.070 - pair_coeff @atom:168_bHO_aHO_dHO_iHO @atom:168_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:169_bOH_aOH_dOH_iOH @atom:169_bOH_aOH_dOH_iOH 0.170 3.070 - pair_coeff @atom:170_bHO_aHO_dHO_iHO @atom:170_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:171_bOH_aOH_dOH_iOH @atom:171_bOH_aOH_dOH_iOH 0.170 3.070 - pair_coeff @atom:172_bHO_aHO_dHO_iHO @atom:172_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:173_bCT_aCT_dCT_iCT @atom:173_bCT_aCT_dCT_iCT 0.066 3.510 - pair_coeff @atom:174_bCT_aCT_dCT_iCT @atom:174_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:175_bCT_aCT_dCT_iCT @atom:175_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:176_bHC_aHC_dHC_iHC @atom:176_bHC_aHC_dHC_iHC 0.026 2.480 - pair_coeff @atom:177_bOS_aOS_dOS_iOS @atom:177_bOS_aOS_dOS_iOS 0.140 2.900 - pair_coeff @atom:178_bC=_aC=_dC=_iC= @atom:178_bC=_aC=_dC=_iC= 0.076 3.550 - pair_coeff @atom:179_bOS_aOS_dOS_iOS @atom:179_bOS_aOS_dOS_iOS 0.140 2.900 - pair_coeff @atom:180_bOS_aOS_dOS_iOS @atom:180_bOS_aOS_dOS_iOS 0.120 2.900 - pair_coeff @atom:181_bCT_aCT_dCT_iCT @atom:181_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:182_bCT_aCT_dCT_iCT @atom:182_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:183_bCT_aCT_dCT_iCT @atom:183_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:184_bCT_aCT_dCT_iCT @atom:184_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:185_bHC_aHC_dHC_iHC @atom:185_bHC_aHC_dHC_iHC 0.026 2.480 - pair_coeff @atom:186_bOS_aOS_dOS_iOS @atom:186_bOS_aOS_dOS_iOS 0.140 2.900 - pair_coeff @atom:187_bOH_aOH_dOH_iOH @atom:187_bOH_aOH_dOH_iOH 0.170 3.070 - pair_coeff @atom:188_bHO_aHO_dHO_iHO @atom:188_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:189_bCO_aCO_dCO_iCO @atom:189_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:190_bHC_aHC_dHC_iHC @atom:190_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:191_bCO_aCO_dCO_iCO @atom:191_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:192_bHC_aHC_dHC_iHC @atom:192_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:193_bCO_aCO_dCO_iCO @atom:193_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:194_bHC_aHC_dHC_iHC @atom:194_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:195_bCO_aCO_dCO_iCO @atom:195_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:196_bHC_aHC_dHC_iHC @atom:196_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:197_bCO_aCO_dCO_iCO @atom:197_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:198_bCO_aCO_dCO_iCO @atom:198_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:199_bCA_aCA_dCA_iCA @atom:199_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:200_bSH_aSH_dSH_iSH @atom:200_bSH_aSH_dSH_iSH 0.425 3.600 - pair_coeff @atom:201_bSH_aSH_dSH_iSH @atom:201_bSH_aSH_dSH_iSH 0.250 3.700 - pair_coeff @atom:202_bS~_aS~_dS~_iS~ @atom:202_bS~_aS~_dS~_iS~ 0.355 3.600 - pair_coeff @atom:203_bS~_aS~_dS~_iS~ @atom:203_bS~_aS~_dS~_iS~ 0.355 3.600 - pair_coeff @atom:204_bHS_aHS_dHS_iHS @atom:204_bHS_aHS_dHS_iHS 0.0 0.0 - pair_coeff @atom:205_bHS_aHS_dHS_iHS @atom:205_bHS_aHS_dHS_iHS 0.0 0.0 - pair_coeff @atom:206_bCT_aCT_dCT_iCT @atom:206_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:207_bCT_aCT_dCT_iCT @atom:207_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:208_bCT_aCT_dCT_iCT @atom:208_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:209_bCT_aCT_dCT_iCT @atom:209_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:210_bCT_aCT_dCT_iCT @atom:210_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:211_bCT_aCT_dCT_iCT @atom:211_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:212_bCT_aCT_dCT_iCT @atom:212_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:213_bCT_aCT_dCT_iCT @atom:213_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:214_bCT_aCT_dCT_iCT @atom:214_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:215_bCT_aCT_dCT_iCT @atom:215_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:216_bCT_aCT_dCT_iCT @atom:216_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:217_bCT_aCT_dCT_iCT @atom:217_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:218_bCT_aCT_dCT_iCT @atom:218_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:219_bCT_aCT_dCT_iCT @atom:219_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:220_bCT_aCT_dCT_iCT @atom:220_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:221_bCA_aCA_dCA_iCA @atom:221_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:222_bS~_aS~_dS~_iS~ @atom:222_bS~_aS~_dS~_iS~ 0.355 3.600 - pair_coeff @atom:223_bCT_aCT_dCT_iCT @atom:223_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:224_bCT_aCT_dCT_iCT @atom:224_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:225_bCT_aCT_dCT_iCT @atom:225_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:226_bCl_aCl_dCl_iCl @atom:226_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:227_bCM_aCM_dCM_iCM @atom:227_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:228_bCA_aCA_dCA_iCA @atom:228_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:229_bCT_aCT_dCT_iCT @atom:229_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:230_bCT_aCT_dCT_iCT @atom:230_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:231_bC~_aC~_dC~_iC~ @atom:231_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:232_bC~_aC~_dC~_iC~ @atom:232_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:233_bC~_aC~_dC~_iC~ @atom:233_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:234_bC~_aC~_dC~_iC~ @atom:234_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:235_bC~_aC~_dC~_iC~ @atom:235_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:236_bO~_aO~_dO~_iO~ @atom:236_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:237_bN~_aN~_dN~_iN~ @atom:237_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:238_bN~_aN~_dN~_iN~ @atom:238_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:239_bN~_aN~_dN~_iN~ @atom:239_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:240_bH~_aH~_dH~_iH~ @atom:240_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:241_bH~_aH~_dH~_iH~ @atom:241_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:242_bCT_aCT_dCT_iCT @atom:242_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:243_bCT_aCT_dCT_iCT @atom:243_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:244_bCT_aCT_dCT_iCT @atom:244_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:245_bCT_aCT_dCT_iCT @atom:245_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:246_bCT_aCT_dCT_iCT @atom:246_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:247_bC~_aC~_dC~_iC~ @atom:247_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:248_bO~_aO~_dO~_iO~ @atom:248_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:249_bN~_aN~_dN~_iN~ @atom:249_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:250_bH~_aH~_dH~_iH~ @atom:250_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:251_bN~_aN~_dN~_iN~ @atom:251_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:252_bC~_aC~_dC~_iC~ @atom:252_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:253_bO~_aO~_dO~_iO~ @atom:253_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:254_bH~_aH~_dH~_iH~ @atom:254_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:255_bHC_aHC_dHC_iHC @atom:255_bHC_aHC_dHC_iHC 0.020 2.500 - pair_coeff @atom:256_bCT_aCT_dCT_iCT @atom:256_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:257_bCT_aCT_dCT_iCT @atom:257_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:258_bCT_aCT_dCT_iCT @atom:258_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:259_bCT_aCT_dCT_iCT @atom:259_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:260_bCA_aCA_dCA_iCA @atom:260_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:261_bCZ_aCZ_dCZ_iCZ @atom:261_bCZ_aCZ_dCZ_iCZ 0.150 3.650 - pair_coeff @atom:262_bNZ_aNZ_dNZ_iNZ @atom:262_bNZ_aNZ_dNZ_iNZ 0.170 3.200 - pair_coeff @atom:263_bCA_aCA_dCA_iCA @atom:263_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:264_bCl_aCl_dCl_iCl @atom:264_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:265_bN~_aN~_dN~_iN~ @atom:265_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:266_bCA_aCA_dCA_iCA @atom:266_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:267_bC~_aC~_dC~_iC~ @atom:267_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:268_bOH_aOH_dOH_iOH @atom:268_bOH_aOH_dOH_iOH 0.170 3.000 - pair_coeff @atom:269_bO~_aO~_dO~_iO~ @atom:269_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:270_bHO_aHO_dHO_iHO @atom:270_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:271_bC~_aC~_dC~_iC~ @atom:271_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:272_bO2_aO2_dO2_iO2 @atom:272_bO2_aO2_dO2_iO2 0.210 2.960 - pair_coeff @atom:273_bCT_aCT_dCT_iCT @atom:273_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:274_bCT_aCT_dCT_iCT @atom:274_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:275_bCT_aCT_dCT_iCT @atom:275_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:276_bCT_aCT_dCT_iCT @atom:276_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:277_bC~_aC~_dC~_iC~ @atom:277_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:278_bO~_aO~_dO~_iO~ @atom:278_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:279_bHC_aHC_dHC_iHC @atom:279_bHC_aHC_dHC_iHC 0.030 2.420 - pair_coeff @atom:280_bC~_aC~_dC~_iC~ @atom:280_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:281_bO~_aO~_dO~_iO~ @atom:281_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:282_bHC_aHC_dHC_iHC @atom:282_bHC_aHC_dHC_iHC 0.015 2.420 - pair_coeff @atom:283_bCT_aCT_dCT_iCT @atom:283_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:284_bCT_aCT_dCT_iCT @atom:284_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:285_bCT_aCT_dCT_iCT @atom:285_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:286_bN3_aN3_dN3_iN3 @atom:286_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:287_bN3_aN3_dN3_iN3 @atom:287_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:288_bN3_aN3_dN3_iN3 @atom:288_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:289_bH3_aH3_dH3_iH3 @atom:289_bH3_aH3_dH3_iH3 0.0 0.0 - pair_coeff @atom:290_bH3_aH3_dH3_iH3 @atom:290_bH3_aH3_dH3_iH3 0.0 0.0 - pair_coeff @atom:291_bCT_aCT_dCT_iCT @atom:291_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:292_bCT_aCT_dCT_iCT @atom:292_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:293_bCT_aCT_dCT_iCT @atom:293_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:294_bCT_aCT_dCT_iCT @atom:294_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:295_bCT_aCT_dCT_iCT @atom:295_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:296_bCT_aCT_dCT_iCT @atom:296_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:297_bCT_aCT_dCT_iCT @atom:297_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:298_bCT_aCT_dCT_iCT @atom:298_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:299_bCT_aCT_dCT_iCT @atom:299_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:300_bN2_aN2_dN2_iN2 @atom:300_bN2_aN2_dN2_iN2 0.170 3.250 - pair_coeff @atom:301_bH3_aH3_dH3_iH3 @atom:301_bH3_aH3_dH3_iH3 0.0 0.0 - pair_coeff @atom:302_bCA_aCA_dCA_iCA @atom:302_bCA_aCA_dCA_iCA 0.050 3.550 - pair_coeff @atom:303_bN2_aN2_dN2_iN2 @atom:303_bN2_aN2_dN2_iN2 0.170 3.250 - pair_coeff @atom:304_bH3_aH3_dH3_iH3 @atom:304_bH3_aH3_dH3_iH3 0.0 0.0 - pair_coeff @atom:305_bCT_aCT_dCT_iCT @atom:305_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:306_bCT_aCT_dCT_iCT @atom:306_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:307_bCT_aCT_dCT_iCT @atom:307_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:308_bCT_aCT_dCT_iCT @atom:308_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:309_bN3_aN3_dN3_iN3 @atom:309_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:310_bH3_aH3_dH3_iH3 @atom:310_bH3_aH3_dH3_iH3 0.0 0.0 - pair_coeff @atom:311_bNC_aNC_dNC_iNC @atom:311_bNC_aNC_dNC_iNC 0.17 3.25 - pair_coeff @atom:312_bCA_aCA_dCA_iCA @atom:312_bCA_aCA_dCA_iCA 0.08 3.50 - pair_coeff @atom:313_bN2_aN2_dN2_iN2 @atom:313_bN2_aN2_dN2_iN2 0.17 3.25 - pair_coeff @atom:314_bH~_aH~_dH~_iH~ @atom:314_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:315_bCA_aCA_dCA_iCA @atom:315_bCA_aCA_dCA_iCA 0.08 3.50 - pair_coeff @atom:316_bHA_aHA_dHA_iHA @atom:316_bHA_aHA_dHA_iHA 0.05 2.50 - pair_coeff @atom:317_bCA_aCA_dCA_iCA @atom:317_bCA_aCA_dCA_iCA 0.08 3.50 - pair_coeff @atom:318_bHA_aHA_dHA_iHA @atom:318_bHA_aHA_dHA_iHA 0.05 2.50 - pair_coeff @atom:319_bNA_aNA_dNA_iNA @atom:319_bNA_aNA_dNA_iNA 0.17 3.25 - pair_coeff @atom:320_bC~_aC~_dC~_iC~ @atom:320_bC~_aC~_dC~_iC~ 0.105 3.75 - pair_coeff @atom:321_bNA_aNA_dNA_iNA @atom:321_bNA_aNA_dNA_iNA 0.17 3.25 - pair_coeff @atom:322_bC~_aC~_dC~_iC~ @atom:322_bC~_aC~_dC~_iC~ 0.105 3.75 - pair_coeff @atom:323_bCM_aCM_dCM_iCM @atom:323_bCM_aCM_dCM_iCM 0.08 3.50 - pair_coeff @atom:324_bCM_aCM_dCM_iCM @atom:324_bCM_aCM_dCM_iCM 0.08 3.50 - pair_coeff @atom:325_bH~_aH~_dH~_iH~ @atom:325_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:326_bO~_aO~_dO~_iO~ @atom:326_bO~_aO~_dO~_iO~ 0.210 2.96 - pair_coeff @atom:327_bH~_aH~_dH~_iH~ @atom:327_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:328_bO~_aO~_dO~_iO~ @atom:328_bO~_aO~_dO~_iO~ 0.210 2.96 - pair_coeff @atom:329_bHC_aHC_dHC_iHC @atom:329_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:330_bHC_aHC_dHC_iHC @atom:330_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:331_bCT_aCT_dCT_iCT @atom:331_bCT_aCT_dCT_iCT 0.08 3.50 - pair_coeff @atom:332_bHC_aHC_dHC_iHC @atom:332_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:333_bNA_aNA_dNA_iNA @atom:333_bNA_aNA_dNA_iNA 0.17 3.25 - pair_coeff @atom:334_bC~_aC~_dC~_iC~ @atom:334_bC~_aC~_dC~_iC~ 0.105 3.75 - pair_coeff @atom:335_bNC_aNC_dNC_iNC @atom:335_bNC_aNC_dNC_iNC 0.17 3.25 - pair_coeff @atom:336_bCA_aCA_dCA_iCA @atom:336_bCA_aCA_dCA_iCA 0.08 3.50 - pair_coeff @atom:337_bCM_aCM_dCM_iCM @atom:337_bCM_aCM_dCM_iCM 0.08 3.50 - pair_coeff @atom:338_bCM_aCM_dCM_iCM @atom:338_bCM_aCM_dCM_iCM 0.08 3.50 - pair_coeff @atom:339_bH~_aH~_dH~_iH~ @atom:339_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:340_bO~_aO~_dO~_iO~ @atom:340_bO~_aO~_dO~_iO~ 0.21 2.96 - pair_coeff @atom:341_bN2_aN2_dN2_iN2 @atom:341_bN2_aN2_dN2_iN2 0.17 3.25 - pair_coeff @atom:342_bH~_aH~_dH~_iH~ @atom:342_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:343_bH~_aH~_dH~_iH~ @atom:343_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:344_bHC_aHC_dHC_iHC @atom:344_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:345_bHA_aHA_dHA_iHA @atom:345_bHA_aHA_dHA_iHA 0.05 2.50 - pair_coeff @atom:346_bNC_aNC_dNC_iNC @atom:346_bNC_aNC_dNC_iNC 0.17 3.25 - pair_coeff @atom:347_bCQ_aCQ_dCQ_iCQ @atom:347_bCQ_aCQ_dCQ_iCQ 0.08 3.50 - pair_coeff @atom:348_bNC_aNC_dNC_iNC @atom:348_bNC_aNC_dNC_iNC 0.17 3.25 - pair_coeff @atom:349_bCB_aCB_dCB_iCB @atom:349_bCB_aCB_dCB_iCB 0.08 3.50 - pair_coeff @atom:350_bCB_aCB_dCB_iCB @atom:350_bCB_aCB_dCB_iCB 0.08 3.50 - pair_coeff @atom:351_bCA_aCA_dCA_iCA @atom:351_bCA_aCA_dCA_iCA 0.08 3.50 - pair_coeff @atom:352_bNB_aNB_dNB_iNB @atom:352_bNB_aNB_dNB_iNB 0.17 3.25 - pair_coeff @atom:353_bCR_aCR_dCR_iCR @atom:353_bCR_aCR_dCR_iCR 0.08 3.50 - pair_coeff @atom:354_bNA_aNA_dNA_iNA @atom:354_bNA_aNA_dNA_iNA 0.17 3.25 - pair_coeff @atom:355_bHA_aHA_dHA_iHA @atom:355_bHA_aHA_dHA_iHA 0.05 2.50 - pair_coeff @atom:356_bN2_aN2_dN2_iN2 @atom:356_bN2_aN2_dN2_iN2 0.17 3.25 - pair_coeff @atom:357_bH~_aH~_dH~_iH~ @atom:357_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:358_bH~_aH~_dH~_iH~ @atom:358_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:359_bHA_aHA_dHA_iHA @atom:359_bHA_aHA_dHA_iHA 0.05 2.50 - pair_coeff @atom:360_bH~_aH~_dH~_iH~ @atom:360_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:361_bNA_aNA_dNA_iNA @atom:361_bNA_aNA_dNA_iNA 0.17 3.25 - pair_coeff @atom:362_bCA_aCA_dCA_iCA @atom:362_bCA_aCA_dCA_iCA 0.08 3.50 - pair_coeff @atom:363_bNC_aNC_dNC_iNC @atom:363_bNC_aNC_dNC_iNC 0.17 3.25 - pair_coeff @atom:364_bCB_aCB_dCB_iCB @atom:364_bCB_aCB_dCB_iCB 0.08 3.50 - pair_coeff @atom:365_bCB_aCB_dCB_iCB @atom:365_bCB_aCB_dCB_iCB 0.08 3.50 - pair_coeff @atom:366_bC~_aC~_dC~_iC~ @atom:366_bC~_aC~_dC~_iC~ 0.105 3.75 - pair_coeff @atom:367_bH~_aH~_dH~_iH~ @atom:367_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:368_bN2_aN2_dN2_iN2 @atom:368_bN2_aN2_dN2_iN2 0.17 3.25 - pair_coeff @atom:369_bH~_aH~_dH~_iH~ @atom:369_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:370_bO~_aO~_dO~_iO~ @atom:370_bO~_aO~_dO~_iO~ 0.21 2.96 - pair_coeff @atom:371_bCT_aCT_dCT_iCT @atom:371_bCT_aCT_dCT_iCT 0.08 3.50 - pair_coeff @atom:372_bHC_aHC_dHC_iHC @atom:372_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:373_bCT_aCT_dCT_iCT @atom:373_bCT_aCT_dCT_iCT 0.08 3.50 - pair_coeff @atom:374_bHC_aHC_dHC_iHC @atom:374_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:375_bCT_aCT_dCT_iCT @atom:375_bCT_aCT_dCT_iCT 0.08 3.50 - pair_coeff @atom:376_bHC_aHC_dHC_iHC @atom:376_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:377_bNA_aNA_dNA_iNA @atom:377_bNA_aNA_dNA_iNA 0.17 3.25 - pair_coeff @atom:378_bC~_aC~_dC~_iC~ @atom:378_bC~_aC~_dC~_iC~ 0.105 3.75 - pair_coeff @atom:379_bNA_aNA_dNA_iNA @atom:379_bNA_aNA_dNA_iNA 0.17 3.25 - pair_coeff @atom:380_bCA_aCA_dCA_iCA @atom:380_bCA_aCA_dCA_iCA 0.08 3.50 - pair_coeff @atom:381_bCM_aCM_dCM_iCM @atom:381_bCM_aCM_dCM_iCM 0.08 3.50 - pair_coeff @atom:382_bCM_aCM_dCM_iCM @atom:382_bCM_aCM_dCM_iCM 0.08 3.50 - pair_coeff @atom:383_bH~_aH~_dH~_iH~ @atom:383_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:384_bO~_aO~_dO~_iO~ @atom:384_bO~_aO~_dO~_iO~ 0.21 2.96 - pair_coeff @atom:385_bH~_aH~_dH~_iH~ @atom:385_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:386_bN2_aN2_dN2_iN2 @atom:386_bN2_aN2_dN2_iN2 0.17 3.25 - pair_coeff @atom:387_bH~_aH~_dH~_iH~ @atom:387_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:388_bH~_aH~_dH~_iH~ @atom:388_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:389_bHA_aHA_dHA_iHA @atom:389_bHA_aHA_dHA_iHA 0.05 2.50 - pair_coeff @atom:390_bHA_aHA_dHA_iHA @atom:390_bHA_aHA_dHA_iHA 0.05 2.50 - pair_coeff @atom:391_bCT_aCT_dCT_iCT @atom:391_bCT_aCT_dCT_iCT 0.08 3.50 - pair_coeff @atom:392_bHC_aHC_dHC_iHC @atom:392_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:393_bP~_aP~_dP~_iP~ @atom:393_bP~_aP~_dP~_iP~ 0.200 3.740 - pair_coeff @atom:394_bO2_aO2_dO2_iO2 @atom:394_bO2_aO2_dO2_iO2 0.210 2.960 - pair_coeff @atom:395_bOS_aOS_dOS_iOS @atom:395_bOS_aOS_dOS_iOS 0.170 3.000 - pair_coeff @atom:396_bCT_aCT_dCT_iCT @atom:396_bCT_aCT_dCT_iCT 0.066 3.550 - pair_coeff @atom:397_bCM_aCM_dCM_iCM @atom:397_bCM_aCM_dCM_iCM 0.08 3.50 - pair_coeff @atom:398_bCl_aCl_dCl_iCl @atom:398_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:399_bCM_aCM_dCM_iCM @atom:399_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:400_bF~_aF~_dF~_iF~ @atom:400_bF~_aF~_dF~_iF~ 0.71 3.05 - pair_coeff @atom:401_bCl_aCl_dCl_iCl @atom:401_bCl_aCl_dCl_iCl 0.71 4.02 - pair_coeff @atom:402_bBr_aBr_dBr_iBr @atom:402_bBr_aBr_dBr_iBr 0.71 4.28 - pair_coeff @atom:403_bI~_aI~_dI~_iI~ @atom:403_bI~_aI~_dI~_iI~ 0.71 4.81 - pair_coeff @atom:405_bN3_aN3_dN3_iN3 @atom:405_bN3_aN3_dN3_iN3 0.0005 5.34 - pair_coeff @atom:406_bLi_aLi_dLi_iLi @atom:406_bLi_aLi_dLi_iLi 0.0005 2.87 - pair_coeff @atom:407_bNa_aNa_dNa_iNa @atom:407_bNa_aNa_dNa_iNa 0.0005 4.07 - pair_coeff @atom:408_bK~_aK~_dK~_iK~ @atom:408_bK~_aK~_dK~_iK~ 0.0005 5.17 - pair_coeff @atom:409_bRb_aRb_dRb_iRb @atom:409_bRb_aRb_dRb_iRb 0.0005 5.60 - pair_coeff @atom:410_bCs_aCs_dCs_iCs @atom:410_bCs_aCs_dCs_iCs 0.0005 6.20 - pair_coeff @atom:411_bMg_aMg_dMg_iMg @atom:411_bMg_aMg_dMg_iMg 0.875044 1.644471 - pair_coeff @atom:412_bCa_aCa_dCa_iCa @atom:412_bCa_aCa_dCa_iCa 0.449657 2.412031 - pair_coeff @atom:413_bSr_aSr_dSr_iSr @atom:413_bSr_aSr_dSr_iSr 0.118226 3.102688 - pair_coeff @atom:414_bBa_aBa_dBa_iBa @atom:414_bBa_aBa_dBa_iBa 0.047096 3.816610 - pair_coeff @atom:415_bC3_aC3_dC3_iC3 @atom:415_bC3_aC3_dC3_iC3 0.30 4.20 - pair_coeff @atom:416_bHC_aHC_dHC_iHC @atom:416_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:417_bSH_aSH_dSH_iSH @atom:417_bSH_aSH_dSH_iSH 0.50 4.25 - pair_coeff @atom:418_bC3_aC3_dC3_iC3 @atom:418_bC3_aC3_dC3_iC3 0.30 4.20 - pair_coeff @atom:419_bHC_aHC_dHC_iHC @atom:419_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:420_bOH_aOH_dOH_iOH @atom:420_bOH_aOH_dOH_iOH 0.25 3.15 - pair_coeff @atom:421_bCT_aCT_dCT_iCT @atom:421_bCT_aCT_dCT_iCT 0.30 4.20 - pair_coeff @atom:422_bHC_aHC_dHC_iHC @atom:422_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:423_bCZ_aCZ_dCZ_iCZ @atom:423_bCZ_aCZ_dCZ_iCZ 0.15 3.65 - pair_coeff @atom:424_bNZ_aNZ_dNZ_iNZ @atom:424_bNZ_aNZ_dNZ_iNZ 0.25 3.40 - pair_coeff @atom:425_bC3_aC3_dC3_iC3 @atom:425_bC3_aC3_dC3_iC3 0.30 4.20 - pair_coeff @atom:426_bHC_aHC_dHC_iHC @atom:426_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:427_bNC_aNC_dNC_iNC @atom:427_bNC_aNC_dNC_iNC 0.25 3.40 - pair_coeff @atom:428_bH~_aH~_dH~_iH~ @atom:428_bH~_aH~_dH~_iH~ 0.05 2.50 - pair_coeff @atom:429_bC3_aC3_dC3_iC3 @atom:429_bC3_aC3_dC3_iC3 0.30 4.20 - pair_coeff @atom:430_bHC_aHC_dHC_iHC @atom:430_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:431_bCT_aCT_dCT_iCT @atom:431_bCT_aCT_dCT_iCT 0.30 4.20 - pair_coeff @atom:432_bHC_aHC_dHC_iHC @atom:432_bHC_aHC_dHC_iHC 0.05 2.50 - pair_coeff @atom:433_bLP_aLP_dLP_iLP @atom:433_bLP_aLP_dLP_iLP 0.0 0.0 - pair_coeff @atom:434_bOH_aOH_dOH_iOH @atom:434_bOH_aOH_dOH_iOH 0.250 3.200 - pair_coeff @atom:435_bHO_aHO_dHO_iHO @atom:435_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:436_bU~_aU~_dU~_iU~ @atom:436_bU~_aU~_dU~_iU~ 0.400 2.81524 - pair_coeff @atom:437_bOU_aOU_dOU_iOU @atom:437_bOU_aOU_dOU_iOU 0.200 3.11815 - pair_coeff @atom:438_bCT_aCT_dCT_iCT @atom:438_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:439_bOS_aOS_dOS_iOS @atom:439_bOS_aOS_dOS_iOS 0.140 2.90 - pair_coeff @atom:440_bP~_aP~_dP~_iP~ @atom:440_bP~_aP~_dP~_iP~ 0.200 3.74 - pair_coeff @atom:441_bO2_aO2_dO2_iO2 @atom:441_bO2_aO2_dO2_iO2 0.200 3.15 - pair_coeff @atom:442_bOS_aOS_dOS_iOS @atom:442_bOS_aOS_dOS_iOS 0.140 2.90 - pair_coeff @atom:443_bCT_aCT_dCT_iCT @atom:443_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:444_bHC_aHC_dHC_iHC @atom:444_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:445_bP~_aP~_dP~_iP~ @atom:445_bP~_aP~_dP~_iP~ 0.200 3.74 - pair_coeff @atom:446_bO2_aO2_dO2_iO2 @atom:446_bO2_aO2_dO2_iO2 0.200 3.15 - pair_coeff @atom:447_bOS_aOS_dOS_iOS @atom:447_bOS_aOS_dOS_iOS 0.140 2.90 - pair_coeff @atom:448_bCT_aCT_dCT_iCT @atom:448_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:449_bHC_aHC_dHC_iHC @atom:449_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:450_bP~_aP~_dP~_iP~ @atom:450_bP~_aP~_dP~_iP~ 0.200 3.74 - pair_coeff @atom:451_bO2_aO2_dO2_iO2 @atom:451_bO2_aO2_dO2_iO2 0.200 3.15 - pair_coeff @atom:452_bOS_aOS_dOS_iOS @atom:452_bOS_aOS_dOS_iOS 0.140 2.90 - pair_coeff @atom:453_bCT_aCT_dCT_iCT @atom:453_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:454_bHC_aHC_dHC_iHC @atom:454_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:455_bCT_aCT_dCT_iCT @atom:455_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:456_bHC_aHC_dHC_iHC @atom:456_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:457_bCA_aCA_dCA_iCA @atom:457_bCA_aCA_dCA_iCA 0.068 3.55 - pair_coeff @atom:458_bCT_aCT_dCT_iCT @atom:458_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:459_bHC_aHC_dHC_iHC @atom:459_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:460_bCA_aCA_dCA_iCA @atom:460_bCA_aCA_dCA_iCA 0.068 3.55 - pair_coeff @atom:461_bCT_aCT_dCT_iCT @atom:461_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:462_bHC_aHC_dHC_iHC @atom:462_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:463_bCA_aCA_dCA_iCA @atom:463_bCA_aCA_dCA_iCA 0.068 3.55 - pair_coeff @atom:464_bCT_aCT_dCT_iCT @atom:464_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:465_bC~_aC~_dC~_iC~ @atom:465_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:466_bO~_aO~_dO~_iO~ @atom:466_bO~_aO~_dO~_iO~ 0.140 2.960 - pair_coeff @atom:467_bOS_aOS_dOS_iOS @atom:467_bOS_aOS_dOS_iOS 0.120 3.000 - pair_coeff @atom:468_bCT_aCT_dCT_iCT @atom:468_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:469_bHC_aHC_dHC_iHC @atom:469_bHC_aHC_dHC_iHC 0.026 2.480 - pair_coeff @atom:470_bC~_aC~_dC~_iC~ @atom:470_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:471_bC~_aC~_dC~_iC~ @atom:471_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:472_bCA_aCA_dCA_iCA @atom:472_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:473_bOS_aOS_dOS_iOS @atom:473_bOS_aOS_dOS_iOS 0.170 3.000 - pair_coeff @atom:474_bSY_aSY_dSY_iSY @atom:474_bSY_aSY_dSY_iSY 0.25 3.55 - pair_coeff @atom:475_bOY_aOY_dOY_iOY @atom:475_bOY_aOY_dOY_iOY 0.17 2.96 - pair_coeff @atom:476_bCT_aCT_dCT_iCT @atom:476_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:477_bHC_aHC_dHC_iHC @atom:477_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:478_bN~_aN~_dN~_iN~ @atom:478_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:479_bH~_aH~_dH~_iH~ @atom:479_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:480_bN~_aN~_dN~_iN~ @atom:480_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:481_bH~_aH~_dH~_iH~ @atom:481_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:482_bCT_aCT_dCT_iCT @atom:482_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:483_bHC_aHC_dHC_iHC @atom:483_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:484_bCT_aCT_dCT_iCT @atom:484_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:485_bHC_aHC_dHC_iHC @atom:485_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:486_bCT_aCT_dCT_iCT @atom:486_bCT_aCT_dCT_iCT 0.066 3.50 - pair_coeff @atom:487_bHC_aHC_dHC_iHC @atom:487_bHC_aHC_dHC_iHC 0.030 2.50 - pair_coeff @atom:488_bCA_aCA_dCA_iCA @atom:488_bCA_aCA_dCA_iCA 0.068 3.55 - pair_coeff @atom:489_bCA_aCA_dCA_iCA @atom:489_bCA_aCA_dCA_iCA 0.068 3.55 - pair_coeff @atom:490_bCT_aCT_dCT_iCT @atom:490_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:491_bCT_aCT_dCT_iCT @atom:491_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:492_bCT_aCT_dCT_iCT @atom:492_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:493_bSY_aSY_dSY_iSY @atom:493_bSY_aSY_dSY_iSY 0.25 3.55 - pair_coeff @atom:494_bOY_aOY_dOY_iOY @atom:494_bOY_aOY_dOY_iOY 0.17 2.96 - pair_coeff @atom:495_bSZ_aSZ_dSZ_iSZ @atom:495_bSZ_aSZ_dSZ_iSZ 0.395 3.56 - pair_coeff @atom:496_bSZ_aSZ_dSZ_iSZ @atom:496_bSZ_aSZ_dSZ_iSZ 0.395 3.56 - pair_coeff @atom:497_bOY_aOY_dOY_iOY @atom:497_bOY_aOY_dOY_iOY 0.280 2.93 - pair_coeff @atom:498_bCT_aCT_dCT_iCT @atom:498_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:499_bCT_aCT_dCT_iCT @atom:499_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:500_bCS_aCS_dCS_iCS @atom:500_bCS_aCS_dCS_iCS 0.070 3.550 - pair_coeff @atom:501_bCB_aCB_dCB_iCB @atom:501_bCB_aCB_dCB_iCB 0.070 3.550 - pair_coeff @atom:502_bCN_aCN_dCN_iCN @atom:502_bCN_aCN_dCN_iCN 0.070 3.550 - pair_coeff @atom:503_bNA_aNA_dNA_iNA @atom:503_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:504_bH~_aH~_dH~_iH~ @atom:504_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:505_bCT_aCT_dCT_iCT @atom:505_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:506_bCR_aCR_dCR_iCR @atom:506_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:507_bCV_aCV_dCV_iCV @atom:507_bCV_aCV_dCV_iCV 0.070 3.550 - pair_coeff @atom:508_bCW_aCW_dCW_iCW @atom:508_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:509_bCR_aCR_dCR_iCR @atom:509_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:510_bCX_aCX_dCX_iCX @atom:510_bCX_aCX_dCX_iCX 0.070 3.550 - pair_coeff @atom:511_bNB_aNB_dNB_iNB @atom:511_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:512_bNA_aNA_dNA_iNA @atom:512_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:513_bH~_aH~_dH~_iH~ @atom:513_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:514_bCW_aCW_dCW_iCW @atom:514_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:515_bCT_aCT_dCT_iCT @atom:515_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:516_bCT_aCT_dCT_iCT @atom:516_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:517_bCM_aCM_dCM_iCM @atom:517_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:518_bCM_aCM_dCM_iCM @atom:518_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:519_bC!_aC!_dC!_iC! @atom:519_bC!_aC!_dC!_iC! 0.068 3.550 - pair_coeff @atom:520_bNC_aNC_dNC_iNC @atom:520_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:521_bCA_aCA_dCA_iCA @atom:521_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:522_bCA_aCA_dCA_iCA @atom:522_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:523_bCA_aCA_dCA_iCA @atom:523_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:524_bHA_aHA_dHA_iHA @atom:524_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:525_bHA_aHA_dHA_iHA @atom:525_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:526_bHA_aHA_dHA_iHA @atom:526_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:527_bNC_aNC_dNC_iNC @atom:527_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:528_bCA_aCA_dCA_iCA @atom:528_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:529_bHA_aHA_dHA_iHA @atom:529_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:530_bNC_aNC_dNC_iNC @atom:530_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:531_bCQ_aCQ_dCQ_iCQ @atom:531_bCQ_aCQ_dCQ_iCQ 0.070 3.550 - pair_coeff @atom:532_bCA_aCA_dCA_iCA @atom:532_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:533_bCA_aCA_dCA_iCA @atom:533_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:534_bHA_aHA_dHA_iHA @atom:534_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:535_bHA_aHA_dHA_iHA @atom:535_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:536_bHA_aHA_dHA_iHA @atom:536_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:537_bNC_aNC_dNC_iNC @atom:537_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:538_bCA_aCA_dCA_iCA @atom:538_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:539_bCA_aCA_dCA_iCA @atom:539_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:540_bHA_aHA_dHA_iHA @atom:540_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:541_bHA_aHA_dHA_iHA @atom:541_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:542_bNA_aNA_dNA_iNA @atom:542_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:543_bCW_aCW_dCW_iCW @atom:543_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:544_bCS_aCS_dCS_iCS @atom:544_bCS_aCS_dCS_iCS 0.070 3.550 - pair_coeff @atom:545_bH~_aH~_dH~_iH~ @atom:545_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:546_bHA_aHA_dHA_iHA @atom:546_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:547_bHA_aHA_dHA_iHA @atom:547_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:548_bNA_aNA_dNA_iNA @atom:548_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:549_bNB_aNB_dNB_iNB @atom:549_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:550_bCU_aCU_dCU_iCU @atom:550_bCU_aCU_dCU_iCU 0.070 3.550 - pair_coeff @atom:551_bCS_aCS_dCS_iCS @atom:551_bCS_aCS_dCS_iCS 0.070 3.550 - pair_coeff @atom:552_bCW_aCW_dCW_iCW @atom:552_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:553_bH~_aH~_dH~_iH~ @atom:553_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:554_bHA_aHA_dHA_iHA @atom:554_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:555_bHA_aHA_dHA_iHA @atom:555_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:556_bHA_aHA_dHA_iHA @atom:556_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:557_bNA_aNA_dNA_iNA @atom:557_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:558_bCR_aCR_dCR_iCR @atom:558_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:559_bNB_aNB_dNB_iNB @atom:559_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:560_bCV_aCV_dCV_iCV @atom:560_bCV_aCV_dCV_iCV 0.070 3.550 - pair_coeff @atom:561_bCW_aCW_dCW_iCW @atom:561_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:562_bH~_aH~_dH~_iH~ @atom:562_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:563_bHA_aHA_dHA_iHA @atom:563_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:564_bHA_aHA_dHA_iHA @atom:564_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:565_bHA_aHA_dHA_iHA @atom:565_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:566_bOA_aOA_dOA_iOA @atom:566_bOA_aOA_dOA_iOA 0.140 2.900 - pair_coeff @atom:567_bCW_aCW_dCW_iCW @atom:567_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:568_bCS_aCS_dCS_iCS @atom:568_bCS_aCS_dCS_iCS 0.076 3.550 - pair_coeff @atom:569_bHA_aHA_dHA_iHA @atom:569_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:570_bHA_aHA_dHA_iHA @atom:570_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:571_bOS_aOS_dOS_iOS @atom:571_bOS_aOS_dOS_iOS 0.140 2.900 - pair_coeff @atom:572_bCR_aCR_dCR_iCR @atom:572_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:573_bNB_aNB_dNB_iNB @atom:573_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:574_bCV_aCV_dCV_iCV @atom:574_bCV_aCV_dCV_iCV 0.070 3.550 - pair_coeff @atom:575_bCW_aCW_dCW_iCW @atom:575_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:576_bHA_aHA_dHA_iHA @atom:576_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:577_bHA_aHA_dHA_iHA @atom:577_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:578_bHA_aHA_dHA_iHA @atom:578_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:579_bOS_aOS_dOS_iOS @atom:579_bOS_aOS_dOS_iOS 0.140 2.900 - pair_coeff @atom:580_bNB_aNB_dNB_iNB @atom:580_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:581_bCU_aCU_dCU_iCU @atom:581_bCU_aCU_dCU_iCU 0.070 3.550 - pair_coeff @atom:582_bCS_aCS_dCS_iCS @atom:582_bCS_aCS_dCS_iCS 0.070 3.550 - pair_coeff @atom:583_bCW_aCW_dCW_iCW @atom:583_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:584_bHA_aHA_dHA_iHA @atom:584_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:585_bHA_aHA_dHA_iHA @atom:585_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:586_bHA_aHA_dHA_iHA @atom:586_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:587_bNA_aNA_dNA_iNA @atom:587_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:588_bCW_aCW_dCW_iCW @atom:588_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:589_bCS_aCS_dCS_iCS @atom:589_bCS_aCS_dCS_iCS 0.070 3.550 - pair_coeff @atom:590_bCA_aCA_dCA_iCA @atom:590_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:591_bCA_aCA_dCA_iCA @atom:591_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:592_bCA_aCA_dCA_iCA @atom:592_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:593_bCA_aCA_dCA_iCA @atom:593_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:594_bCW_aCW_dCW_iCW @atom:594_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:595_bCS_aCS_dCS_iCS @atom:595_bCS_aCS_dCS_iCS 0.070 3.550 - pair_coeff @atom:596_bH~_aH~_dH~_iH~ @atom:596_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:597_bHA_aHA_dHA_iHA @atom:597_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:598_bHA_aHA_dHA_iHA @atom:598_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:599_bHA_aHA_dHA_iHA @atom:599_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:600_bHA_aHA_dHA_iHA @atom:600_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:601_bHA_aHA_dHA_iHA @atom:601_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:602_bHA_aHA_dHA_iHA @atom:602_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:603_bNC_aNC_dNC_iNC @atom:603_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:604_bCA_aCA_dCA_iCA @atom:604_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:605_bCA_aCA_dCA_iCA @atom:605_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:606_bCA_aCA_dCA_iCA @atom:606_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:607_bCA_aCA_dCA_iCA @atom:607_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:608_bCA_aCA_dCA_iCA @atom:608_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:609_bCA_aCA_dCA_iCA @atom:609_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:610_bCA_aCA_dCA_iCA @atom:610_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:611_bCA_aCA_dCA_iCA @atom:611_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:612_bCA_aCA_dCA_iCA @atom:612_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:613_bHA_aHA_dHA_iHA @atom:613_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:614_bHA_aHA_dHA_iHA @atom:614_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:615_bHA_aHA_dHA_iHA @atom:615_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:616_bHA_aHA_dHA_iHA @atom:616_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:617_bHA_aHA_dHA_iHA @atom:617_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:618_bHA_aHA_dHA_iHA @atom:618_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:619_bHA_aHA_dHA_iHA @atom:619_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:620_bNC_aNC_dNC_iNC @atom:620_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:621_bCQ_aCQ_dCQ_iCQ @atom:621_bCQ_aCQ_dCQ_iCQ 0.070 3.550 - pair_coeff @atom:622_bNC_aNC_dNC_iNC @atom:622_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:623_bCB_aCB_dCB_iCB @atom:623_bCB_aCB_dCB_iCB 0.070 3.550 - pair_coeff @atom:624_bCB_aCB_dCB_iCB @atom:624_bCB_aCB_dCB_iCB 0.070 3.550 - pair_coeff @atom:625_bCA_aCA_dCA_iCA @atom:625_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:626_bNB_aNB_dNB_iNB @atom:626_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:627_bCR_aCR_dCR_iCR @atom:627_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:628_bNA_aNA_dNA_iNA @atom:628_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:629_bHA_aHA_dHA_iHA @atom:629_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:630_bHA_aHA_dHA_iHA @atom:630_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:631_bHA_aHA_dHA_iHA @atom:631_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:632_bH~_aH~_dH~_iH~ @atom:632_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:633_bSA_aSA_dSA_iSA @atom:633_bSA_aSA_dSA_iSA 0.355 3.600 - pair_coeff @atom:634_bCR_aCR_dCR_iCR @atom:634_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:635_bNB_aNB_dNB_iNB @atom:635_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:636_bCV_aCV_dCV_iCV @atom:636_bCV_aCV_dCV_iCV 0.070 3.550 - pair_coeff @atom:637_bCW_aCW_dCW_iCW @atom:637_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:638_bHA_aHA_dHA_iHA @atom:638_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:639_bHA_aHA_dHA_iHA @atom:639_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:640_bHA_aHA_dHA_iHA @atom:640_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:641_bNC_aNC_dNC_iNC @atom:641_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:642_bCQ_aCQ_dCQ_iCQ @atom:642_bCQ_aCQ_dCQ_iCQ 0.070 3.550 - pair_coeff @atom:643_bHA_aHA_dHA_iHA @atom:643_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:644_bCA_aCA_dCA_iCA @atom:644_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:645_bCT_aCT_dCT_iCT @atom:645_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:646_bNC_aNC_dNC_iNC @atom:646_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:647_bCA_aCA_dCA_iCA @atom:647_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:648_bCA_aCA_dCA_iCA @atom:648_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:649_bCA_aCA_dCA_iCA @atom:649_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:650_bCA_aCA_dCA_iCA @atom:650_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:651_bCA_aCA_dCA_iCA @atom:651_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:652_bCA_aCA_dCA_iCA @atom:652_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:653_bHA_aHA_dHA_iHA @atom:653_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:654_bHA_aHA_dHA_iHA @atom:654_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:655_bHA_aHA_dHA_iHA @atom:655_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:656_bHA_aHA_dHA_iHA @atom:656_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:657_bNA_aNA_dNA_iNA @atom:657_bNA_aNA_dNA_iNA 0.170 3.250 - pair_coeff @atom:658_bCR_aCR_dCR_iCR @atom:658_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:659_bNB_aNB_dNB_iNB @atom:659_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:660_bCV_aCV_dCV_iCV @atom:660_bCV_aCV_dCV_iCV 0.070 3.550 - pair_coeff @atom:661_bCW_aCW_dCW_iCW @atom:661_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:662_bCT_aCT_dCT_iCT @atom:662_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:663_bHA_aHA_dHA_iHA @atom:663_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:664_bHA_aHA_dHA_iHA @atom:664_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:665_bHA_aHA_dHA_iHA @atom:665_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:666_bHC_aHC_dHC_iHC @atom:666_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:667_bCT_aCT_dCT_iCT @atom:667_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:668_bCT_aCT_dCT_iCT @atom:668_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:669_bCT_aCT_dCT_iCT @atom:669_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:670_bCT_aCT_dCT_iCT @atom:670_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:671_bCT_aCT_dCT_iCT @atom:671_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:672_bCT_aCT_dCT_iCT @atom:672_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:673_bCT_aCT_dCT_iCT @atom:673_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:674_bCT_aCT_dCT_iCT @atom:674_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:675_bCT_aCT_dCT_iCT @atom:675_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:676_bCT_aCT_dCT_iCT @atom:676_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:677_bCT_aCT_dCT_iCT @atom:677_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:678_bCT_aCT_dCT_iCT @atom:678_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:679_bCT_aCT_dCT_iCT @atom:679_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:680_bCT_aCT_dCT_iCT @atom:680_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:681_bCT_aCT_dCT_iCT @atom:681_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:682_bSH_aSH_dSH_iSH @atom:682_bSH_aSH_dSH_iSH 0.425 3.600 - pair_coeff @atom:683_bHS_aHS_dHS_iHS @atom:683_bHS_aHS_dHS_iHS 0.0 0.0 - pair_coeff @atom:684_bCA_aCA_dCA_iCA @atom:684_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:685_bC^_aC^_dC^_iC^ @atom:685_bC^_aC^_dC^_iC^ 0.105 3.750 - pair_coeff @atom:686_bN^_aN^_dN^_iN^ @atom:686_bN^_aN^_dN^_iN^ 0.170 3.250 - pair_coeff @atom:687_bCY_aCY_dCY_iCY @atom:687_bCY_aCY_dCY_iCY 0.066 3.500 - pair_coeff @atom:688_bCY_aCY_dCY_iCY @atom:688_bCY_aCY_dCY_iCY 0.066 3.500 - pair_coeff @atom:689_bCT_aCT_dCT_iCT @atom:689_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:690_bC!_aC!_dC!_iC! @atom:690_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:691_bC!_aC!_dC!_iC! @atom:691_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:692_bC!_aC!_dC!_iC! @atom:692_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:693_bC!_aC!_dC!_iC! @atom:693_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:694_bC!_aC!_dC!_iC! @atom:694_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:695_bC!_aC!_dC!_iC! @atom:695_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:696_bS~_aS~_dS~_iS~ @atom:696_bS~_aS~_dS~_iS~ 0.355 3.600 - pair_coeff @atom:697_bAc_aAc_dAc_iAc @atom:697_bAc_aAc_dAc_iAc 0.054 3.473 - pair_coeff @atom:698_bTh_aTh_dTh_iTh @atom:698_bTh_aTh_dTh_iTh 0.050 3.300 - pair_coeff @atom:699_bAm_aAm_dAm_iAm @atom:699_bAm_aAm_dAm_iAm 0.050 3.300 - pair_coeff @atom:700_bC+_aC+_dC+_iC+ @atom:700_bC+_aC+_dC+_iC+ 0.076 3.550 - pair_coeff @atom:701_bCT_aCT_dCT_iCT @atom:701_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:702_bHC_aHC_dHC_iHC @atom:702_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:703_bLa_aLa_dLa_iLa @atom:703_bLa_aLa_dLa_iLa 0.060 3.750 - pair_coeff @atom:704_bNd_aNd_dNd_iNd @atom:704_bNd_aNd_dNd_iNd 0.054 3.473 - pair_coeff @atom:705_bEu_aEu_dEu_iEu @atom:705_bEu_aEu_dEu_iEu 0.050 3.300 - pair_coeff @atom:706_bGd_aGd_dGd_iGd @atom:706_bGd_aGd_dGd_iGd 0.050 3.300 - pair_coeff @atom:707_bYb_aYb_dYb_iYb @atom:707_bYb_aYb_dYb_iYb 0.040 2.950 - pair_coeff @atom:708_bCM_aCM_dCM_iCM @atom:708_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:709_bCl_aCl_dCl_iCl @atom:709_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:710_bHC_aHC_dHC_iHC @atom:710_bHC_aHC_dHC_iHC 0.030 2.420 - pair_coeff @atom:711_bCY_aCY_dCY_iCY @atom:711_bCY_aCY_dCY_iCY 0.088 3.430 - pair_coeff @atom:712_bCY_aCY_dCY_iCY @atom:712_bCY_aCY_dCY_iCY 0.088 3.430 - pair_coeff @atom:713_bCY_aCY_dCY_iCY @atom:713_bCY_aCY_dCY_iCY 0.088 3.430 - pair_coeff @atom:714_bCY_aCY_dCY_iCY @atom:714_bCY_aCY_dCY_iCY 0.077 3.470 - pair_coeff @atom:715_bCY_aCY_dCY_iCY @atom:715_bCY_aCY_dCY_iCY 0.077 3.470 - pair_coeff @atom:716_bCY_aCY_dCY_iCY @atom:716_bCY_aCY_dCY_iCY 0.077 3.470 - pair_coeff @atom:718_bCA_aCA_dCA_iCA @atom:718_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:719_bF~_aF~_dF~_iF~ @atom:719_bF~_aF~_dF~_iF~ 0.061 2.850 - pair_coeff @atom:720_bCA_aCA_dCA_iCA @atom:720_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:721_bF~_aF~_dF~_iF~ @atom:721_bF~_aF~_dF~_iF~ 0.061 2.850 - pair_coeff @atom:722_bBr_aBr_dBr_iBr @atom:722_bBr_aBr_dBr_iBr 0.470 3.470 - pair_coeff @atom:723_bC2_aC2_dC2_iC2 @atom:723_bC2_aC2_dC2_iC2 0.118 3.905 - pair_coeff @atom:724_bCA_aCA_dCA_iCA @atom:724_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:725_bCT_aCT_dCT_iCT @atom:725_bCT_aCT_dCT_iCT 0.062 3.250 - pair_coeff @atom:726_bF~_aF~_dF~_iF~ @atom:726_bF~_aF~_dF~_iF~ 0.061 2.940 - pair_coeff @atom:727_bCA_aCA_dCA_iCA @atom:727_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:728_bF~_aF~_dF~_iF~ @atom:728_bF~_aF~_dF~_iF~ 0.061 2.850 - pair_coeff @atom:729_bCA_aCA_dCA_iCA @atom:729_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:730_bBr_aBr_dBr_iBr @atom:730_bBr_aBr_dBr_iBr 0.450 3.470 - pair_coeff @atom:731_bCA_aCA_dCA_iCA @atom:731_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:732_bI~_aI~_dI~_iI~ @atom:732_bI~_aI~_dI~_iI~ 0.580 3.800 - pair_coeff @atom:733_bCY_aCY_dCY_iCY @atom:733_bCY_aCY_dCY_iCY 0.066 3.500 - pair_coeff @atom:734_bSH_aSH_dSH_iSH @atom:734_bSH_aSH_dSH_iSH 0.425 3.600 - pair_coeff @atom:735_bCA_aCA_dCA_iCA @atom:735_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:736_bCA_aCA_dCA_iCA @atom:736_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:737_bCA_aCA_dCA_iCA @atom:737_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:738_bCA_aCA_dCA_iCA @atom:738_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:739_bCA_aCA_dCA_iCA @atom:739_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:740_bHA_aHA_dHA_iHA @atom:740_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:741_bHA_aHA_dHA_iHA @atom:741_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:742_bCA_aCA_dCA_iCA @atom:742_bCA_aCA_dCA_iCA 0.050 3.550 - pair_coeff @atom:743_bN2_aN2_dN2_iN2 @atom:743_bN2_aN2_dN2_iN2 0.170 3.250 - pair_coeff @atom:744_bH~_aH~_dH~_iH~ @atom:744_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:745_bH~_aH~_dH~_iH~ @atom:745_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:746_bHA_aHA_dHA_iHA @atom:746_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:747_bCT_aCT_dCT_iCT @atom:747_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:748_bCT_aCT_dCT_iCT @atom:748_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:749_bNY_aNY_dNY_iNY @atom:749_bNY_aNY_dNY_iNY 0.17 3.25 - pair_coeff @atom:750_bNC_aNC_dNC_iNC @atom:750_bNC_aNC_dNC_iNC 0.17 3.25 - pair_coeff @atom:751_bNY_aNY_dNY_iNY @atom:751_bNY_aNY_dNY_iNY 0.17 3.25 - pair_coeff @atom:752_bCA_aCA_dCA_iCA @atom:752_bCA_aCA_dCA_iCA 0.050 3.550 - pair_coeff @atom:753_bNZ_aNZ_dNZ_iNZ @atom:753_bNZ_aNZ_dNZ_iNZ 0.170 3.200 - pair_coeff @atom:754_bCZ_aCZ_dCZ_iCZ @atom:754_bCZ_aCZ_dCZ_iCZ 0.066 3.300 - pair_coeff @atom:755_bCT_aCT_dCT_iCT @atom:755_bCT_aCT_dCT_iCT 0.066 3.300 - pair_coeff @atom:756_bCT_aCT_dCT_iCT @atom:756_bCT_aCT_dCT_iCT 0.066 3.300 - pair_coeff @atom:757_bCT_aCT_dCT_iCT @atom:757_bCT_aCT_dCT_iCT 0.066 3.300 - pair_coeff @atom:758_bCT_aCT_dCT_iCT @atom:758_bCT_aCT_dCT_iCT 0.066 3.300 - pair_coeff @atom:759_bHC_aHC_dHC_iHC @atom:759_bHC_aHC_dHC_iHC 0.015 2.500 - pair_coeff @atom:760_bNO_aNO_dNO_iNO @atom:760_bNO_aNO_dNO_iNO 0.12 3.25 - pair_coeff @atom:761_bON_aON_dON_iON @atom:761_bON_aON_dON_iON 0.17 2.96 - pair_coeff @atom:762_bCT_aCT_dCT_iCT @atom:762_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:763_bHC_aHC_dHC_iHC @atom:763_bHC_aHC_dHC_iHC 0.015 2.500 - pair_coeff @atom:764_bCT_aCT_dCT_iCT @atom:764_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:765_bCT_aCT_dCT_iCT @atom:765_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:766_bCT_aCT_dCT_iCT @atom:766_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:767_bNO_aNO_dNO_iNO @atom:767_bNO_aNO_dNO_iNO 0.12 3.25 - pair_coeff @atom:768_bCA_aCA_dCA_iCA @atom:768_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:769_bCT_aCT_dCT_iCT @atom:769_bCT_aCT_dCT_iCT 0.066 3.300 - pair_coeff @atom:770_bNC_aNC_dNC_iNC @atom:770_bNC_aNC_dNC_iNC 0.170 3.250 - pair_coeff @atom:771_bO~_aO~_dO~_iO~ @atom:771_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:772_bC~_aC~_dC~_iC~ @atom:772_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:773_bOS_aOS_dOS_iOS @atom:773_bOS_aOS_dOS_iOS 0.170 3.000 - pair_coeff @atom:774_bCT_aCT_dCT_iCT @atom:774_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:775_bCT_aCT_dCT_iCT @atom:775_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:776_bCT_aCT_dCT_iCT @atom:776_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:777_bHC_aHC_dHC_iHC @atom:777_bHC_aHC_dHC_iHC 0.015 2.420 - pair_coeff @atom:778_bHC_aHC_dHC_iHC @atom:778_bHC_aHC_dHC_iHC 0.015 2.420 - pair_coeff @atom:779_bHC_aHC_dHC_iHC @atom:779_bHC_aHC_dHC_iHC 0.015 2.420 - pair_coeff @atom:780_bOS_aOS_dOS_iOS @atom:780_bOS_aOS_dOS_iOS 0.140 2.90 - pair_coeff @atom:781_bP+_aP+_dP+_iP+ @atom:781_bP+_aP+_dP+_iP+ 0.200 3.740 - pair_coeff @atom:782_bCT_aCT_dCT_iCT @atom:782_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:783_bCT_aCT_dCT_iCT @atom:783_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:784_bHC_aHC_dHC_iHC @atom:784_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:785_bP~_aP~_dP~_iP~ @atom:785_bP~_aP~_dP~_iP~ 0.200 3.740 - pair_coeff @atom:786_bF~_aF~_dF~_iF~ @atom:786_bF~_aF~_dF~_iF~ 0.061 3.1181 - pair_coeff @atom:787_bN~_aN~_dN~_iN~ @atom:787_bN~_aN~_dN~_iN~ 0.170 3.150 - pair_coeff @atom:788_bO~_aO~_dO~_iO~ @atom:788_bO~_aO~_dO~_iO~ 0.210 2.860 - pair_coeff @atom:789_bCT_aCT_dCT_iCT @atom:789_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:790_bCA_aCA_dCA_iCA @atom:790_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:791_bCF_aCF_dCF_iCF @atom:791_bCF_aCF_dCF_iCF 0.062 3.250 - pair_coeff @atom:792_bF~_aF~_dF~_iF~ @atom:792_bF~_aF~_dF~_iF~ 0.061 2.940 - pair_coeff @atom:793_bCA_aCA_dCA_iCA @atom:793_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:794_bHC_aHC_dHC_iHC @atom:794_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:798_bCT_aCT_dCT_iCT @atom:798_bCT_aCT_dCT_iCT 0.060 3.570 - pair_coeff @atom:799_bHC_aHC_dHC_iHC @atom:799_bHC_aHC_dHC_iHC 0.026 2.480 - pair_coeff @atom:900_bNT_aNT_dNT_iNT @atom:900_bNT_aNT_dNT_iNT 0.170 3.300 - pair_coeff @atom:901_bNT_aNT_dNT_iNT @atom:901_bNT_aNT_dNT_iNT 0.170 3.300 - pair_coeff @atom:902_bNT_aNT_dNT_iNT @atom:902_bNT_aNT_dNT_iNT 0.170 3.300 - pair_coeff @atom:903_bCT_aCT_dCT_iCT @atom:903_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:904_bCT_aCT_dCT_iCT @atom:904_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:905_bCT_aCT_dCT_iCT @atom:905_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:906_bCT_aCT_dCT_iCT @atom:906_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:907_bCT_aCT_dCT_iCT @atom:907_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:908_bCT_aCT_dCT_iCT @atom:908_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:909_bH~_aH~_dH~_iH~ @atom:909_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:910_bH~_aH~_dH~_iH~ @atom:910_bH~_aH~_dH~_iH~ 0.0 0.0 - pair_coeff @atom:911_bHC_aHC_dHC_iHC @atom:911_bHC_aHC_dHC_iHC 0.015 2.500 - pair_coeff @atom:912_bCT_aCT_dCT_iCT @atom:912_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:913_bCT_aCT_dCT_iCT @atom:913_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:914_bCT_aCT_dCT_iCT @atom:914_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:915_bCT_aCT_dCT_iCT @atom:915_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:916_bCA_aCA_dCA_iCA @atom:916_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:917_bCA_aCA_dCA_iCA @atom:917_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:918_bCA_aCA_dCA_iCA @atom:918_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:919_bCT_aCT_dCT_iCT @atom:919_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:920_bCT_aCT_dCT_iCT @atom:920_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:921_bCT_aCT_dCT_iCT @atom:921_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:922_bCT_aCT_dCT_iCT @atom:922_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:923_bCT_aCT_dCT_iCT @atom:923_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:924_bCT_aCT_dCT_iCT @atom:924_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:925_bCZ_aCZ_dCZ_iCZ @atom:925_bCZ_aCZ_dCZ_iCZ 0.110 3.500 - pair_coeff @atom:926_bHC_aHC_dHC_iHC @atom:926_bHC_aHC_dHC_iHC 0.015 2.420 - pair_coeff @atom:927_bCT_aCT_dCT_iCT @atom:927_bCT_aCT_dCT_iCT 0.066 3.550 - pair_coeff @atom:928_bCT_aCT_dCT_iCT @atom:928_bCT_aCT_dCT_iCT 0.066 3.510 - pair_coeff @atom:929_bCT_aCT_dCT_iCT @atom:929_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:930_bCT_aCT_dCT_iCT @atom:930_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:931_bCO_aCO_dCO_iCO @atom:931_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:932_bCO_aCO_dCO_iCO @atom:932_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:933_bCO_aCO_dCO_iCO @atom:933_bCO_aCO_dCO_iCO 0.066 3.500 - pair_coeff @atom:934_bOH_aOH_dOH_iOH @atom:934_bOH_aOH_dOH_iOH 0.170 3.120 - pair_coeff @atom:935_bHO_aHO_dHO_iHO @atom:935_bHO_aHO_dHO_iHO 0.0 0.0 - pair_coeff @atom:936_bN§_aN§_dN§_iN§ @atom:936_bN§_aN§_dN§_iN§ 0.17 3.25 - pair_coeff @atom:937_bN§_aN§_dN§_iN§ @atom:937_bN§_aN§_dN§_iN§ 0.17 3.25 - pair_coeff @atom:938_bN§_aN§_dN§_iN§ @atom:938_bN§_aN§_dN§_iN§ 0.17 3.25 - pair_coeff @atom:939_bCZ_aCZ_dCZ_iCZ @atom:939_bCZ_aCZ_dCZ_iCZ 0.210 3.300 - pair_coeff @atom:940_bN3_aN3_dN3_iN3 @atom:940_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:941_bH3_aH3_dH3_iH3 @atom:941_bH3_aH3_dH3_iH3 0.0 0.0 - pair_coeff @atom:942_bCT_aCT_dCT_iCT @atom:942_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:943_bCT_aCT_dCT_iCT @atom:943_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:944_bCT_aCT_dCT_iCT @atom:944_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:945_bCT_aCT_dCT_iCT @atom:945_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:946_bCW_aCW_dCW_iCW @atom:946_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:947_bCS_aCS_dCS_iCS @atom:947_bCS_aCS_dCS_iCS 0.076 3.550 - pair_coeff @atom:948_bC!_aC!_dC!_iC! @atom:948_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:949_bC!_aC!_dC!_iC! @atom:949_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:950_bHC_aHC_dHC_iHC @atom:950_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:951_bCT_aCT_dCT_iCT @atom:951_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:952_bC~_aC~_dC~_iC~ @atom:952_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:953_bN3_aN3_dN3_iN3 @atom:953_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:954_bO2_aO2_dO2_iO2 @atom:954_bO2_aO2_dO2_iO2 0.210 2.960 - pair_coeff @atom:955_bH3_aH3_dH3_iH3 @atom:955_bH3_aH3_dH3_iH3 0.0 0.0 - pair_coeff @atom:956_bF~_aF~_dF~_iF~ @atom:956_bF~_aF~_dF~_iF~ 0.061 2.940 - pair_coeff @atom:957_bCT_aCT_dCT_iCT @atom:957_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:958_bHC_aHC_dHC_iHC @atom:958_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:959_bCT_aCT_dCT_iCT @atom:959_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:960_bCT_aCT_dCT_iCT @atom:960_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:961_bCF_aCF_dCF_iCF @atom:961_bCF_aCF_dCF_iCF 0.066 3.500 - pair_coeff @atom:962_bCF_aCF_dCF_iCF @atom:962_bCF_aCF_dCF_iCF 0.066 3.500 - pair_coeff @atom:963_bCF_aCF_dCF_iCF @atom:963_bCF_aCF_dCF_iCF 0.066 3.500 - pair_coeff @atom:964_bCF_aCF_dCF_iCF @atom:964_bCF_aCF_dCF_iCF 0.097 3.500 - pair_coeff @atom:965_bF~_aF~_dF~_iF~ @atom:965_bF~_aF~_dF~_iF~ 0.053 2.950 - pair_coeff @atom:966_bCT_aCT_dCT_iCT @atom:966_bCT_aCT_dCT_iCT 0.062 3.250 - pair_coeff @atom:967_bHC_aHC_dHC_iHC @atom:967_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:968_bCT_aCT_dCT_iCT @atom:968_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:969_bCT_aCT_dCT_iCT @atom:969_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:970_bCl_aCl_dCl_iCl @atom:970_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:971_bCT_aCT_dCT_iCT @atom:971_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:972_bHC_aHC_dHC_iHC @atom:972_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:973_bCT_aCT_dCT_iCT @atom:973_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:974_bCT_aCT_dCT_iCT @atom:974_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:975_bBr_aBr_dBr_iBr @atom:975_bBr_aBr_dBr_iBr 0.470 3.470 - pair_coeff @atom:976_bCT_aCT_dCT_iCT @atom:976_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:977_bHC_aHC_dHC_iHC @atom:977_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:978_bCT_aCT_dCT_iCT @atom:978_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:979_bCT_aCT_dCT_iCT @atom:979_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:980_bF~_aF~_dF~_iF~ @atom:980_bF~_aF~_dF~_iF~ 0.061 2.940 - pair_coeff @atom:981_bCl_aCl_dCl_iCl @atom:981_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:982_bBr_aBr_dBr_iBr @atom:982_bBr_aBr_dBr_iBr 0.470 3.470 - pair_coeff @atom:983_bCA_aCA_dCA_iCA @atom:983_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:984_bOS_aOS_dOS_iOS @atom:984_bOS_aOS_dOS_iOS 0.140 2.900 - pair_coeff @atom:985_bCT_aCT_dCT_iCT @atom:985_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:986_bF~_aF~_dF~_iF~ @atom:986_bF~_aF~_dF~_iF~ 0.060 2.900 - pair_coeff @atom:987_bN~_aN~_dN~_iN~ @atom:987_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:988_bCA_aCA_dCA_iCA @atom:988_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:989_bCT_aCT_dCT_iCT @atom:989_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:990_bC~_aC~_dC~_iC~ @atom:990_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:991_bC~_aC~_dC~_iC~ @atom:991_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:992_bO~_aO~_dO~_iO~ @atom:992_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:993_bN~_aN~_dN~_iN~ @atom:993_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:994_bH~_aH~_dH~_iH~ @atom:994_bH~_aH~_dH~_iH~ 0.000 0.000 - pair_coeff @atom:995_bOH_aOH_dOH_iOH @atom:995_bOH_aOH_dOH_iOH 0.170 3.120 - pair_coeff @atom:996_bHO_aHO_dHO_iHO @atom:996_bHO_aHO_dHO_iHO 0.000 0.000 - pair_coeff @atom:997_bCT_aCT_dCT_iCT @atom:997_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:998_bCT_aCT_dCT_iCT @atom:998_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1000_bC!_aC!_dC!_iC! @atom:1000_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:1001_bC!_aC!_dC!_iC! @atom:1001_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:1002_bC!_aC!_dC!_iC! @atom:1002_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:1003_bC!_aC!_dC!_iC! @atom:1003_bC!_aC!_dC!_iC! 0.070 3.550 - pair_coeff @atom:1004_bCA_aCA_dCA_iCA @atom:1004_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1005_bZn_aZn_dZn_iZn @atom:1005_bZn_aZn_dZn_iZn 0.0125 1.960 - pair_coeff @atom:1006_bXC_aXC_dXC_iXC @atom:1006_bXC_aXC_dXC_iXC 0.0 0.0 - pair_coeff @atom:1007_bXB_aXB_dXB_iXB @atom:1007_bXB_aXB_dXB_iXB 0.0 0.0 - pair_coeff @atom:1008_bXI_aXI_dXI_iXI @atom:1008_bXI_aXI_dXI_iXI 0.0 0.0 - pair_coeff @atom:1009_bCA_aCA_dCA_iCA @atom:1009_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1010_bCl_aCl_dCl_iCl @atom:1010_bCl_aCl_dCl_iCl 0.300 3.400 - pair_coeff @atom:1011_bCT_aCT_dCT_iCT @atom:1011_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1012_bCT_aCT_dCT_iCT @atom:1012_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1013_bCT_aCT_dCT_iCT @atom:1013_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1014_bI~_aI~_dI~_iI~ @atom:1014_bI~_aI~_dI~_iI~ 0.600 3.750 - pair_coeff @atom:1015_bHC_aHC_dHC_iHC @atom:1015_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:1016_bCA_aCA_dCA_iCA @atom:1016_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1017_bBr_aBr_dBr_iBr @atom:1017_bBr_aBr_dBr_iBr 0.470 3.470 - pair_coeff @atom:1018_bCA_aCA_dCA_iCA @atom:1018_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1019_bI~_aI~_dI~_iI~ @atom:1019_bI~_aI~_dI~_iI~ 0.600 3.750 - pair_coeff @atom:1021_bN~_aN~_dN~_iN~ @atom:1021_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:1022_bCA_aCA_dCA_iCA @atom:1022_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1025_bO^_aO^_dO^_iO^ @atom:1025_bO^_aO^_dO^_iO^ 0.140 2.900 - pair_coeff @atom:1026_bCY_aCY_dCY_iCY @atom:1026_bCY_aCY_dCY_iCY 0.066 3.500 - pair_coeff @atom:1027_bCY_aCY_dCY_iCY @atom:1027_bCY_aCY_dCY_iCY 0.066 3.500 - pair_coeff @atom:1028_bCY_aCY_dCY_iCY @atom:1028_bCY_aCY_dCY_iCY 0.066 3.500 - pair_coeff @atom:1029_bHC_aHC_dHC_iHC @atom:1029_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:1032_bCA_aCA_dCA_iCA @atom:1032_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1033_bN~_aN~_dN~_iN~ @atom:1033_bN~_aN~_dN~_iN~ 0.170 3.250 - pair_coeff @atom:1034_bCA_aCA_dCA_iCA @atom:1034_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1035_bC~_aC~_dC~_iC~ @atom:1035_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:1036_bO~_aO~_dO~_iO~ @atom:1036_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:1037_bNM_aNM_dNM_iNM @atom:1037_bNM_aNM_dNM_iNM 0.170 3.250 - pair_coeff @atom:1038_bCT_aCT_dCT_iCT @atom:1038_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1039_bCT_aCT_dCT_iCT @atom:1039_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1040_bCT_aCT_dCT_iCT @atom:1040_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1041_bCT_aCT_dCT_iCT @atom:1041_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1042_bHC_aHC_dHC_iHC @atom:1042_bHC_aHC_dHC_iHC 0.015 2.420 - pair_coeff @atom:1043_bC~_aC~_dC~_iC~ @atom:1043_bC~_aC~_dC~_iC~ 0.105 3.750 - pair_coeff @atom:1044_bO~_aO~_dO~_iO~ @atom:1044_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:1045_bHC_aHC_dHC_iHC @atom:1045_bHC_aHC_dHC_iHC 0.015 2.420 - pair_coeff @atom:1049_bCT_aCT_dCT_iCT @atom:1049_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1050_bCT_aCT_dCT_iCT @atom:1050_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1051_bCT_aCT_dCT_iCT @atom:1051_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1052_bCT_aCT_dCT_iCT @atom:1052_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1053_bCT_aCT_dCT_iCT @atom:1053_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1054_bCT_aCT_dCT_iCT @atom:1054_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1055_bCT_aCT_dCT_iCT @atom:1055_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1056_bCT_aCT_dCT_iCT @atom:1056_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1057_bCT_aCT_dCT_iCT @atom:1057_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1058_bCT_aCT_dCT_iCT @atom:1058_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1060_bSi_aSi_dSi_iSi @atom:1060_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1061_bSi_aSi_dSi_iSi @atom:1061_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1062_bSi_aSi_dSi_iSi @atom:1062_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1063_bSi_aSi_dSi_iSi @atom:1063_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1064_bH~_aH~_dH~_iH~ @atom:1064_bH~_aH~_dH~_iH~ 0.03 2.50 - pair_coeff @atom:1065_bCT_aCT_dCT_iCT @atom:1065_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1066_bCT_aCT_dCT_iCT @atom:1066_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1067_bCT_aCT_dCT_iCT @atom:1067_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1068_bCT_aCT_dCT_iCT @atom:1068_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1069_bCA_aCA_dCA_iCA @atom:1069_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:1070_bSi_aSi_dSi_iSi @atom:1070_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1071_bSi_aSi_dSi_iSi @atom:1071_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1072_bSi_aSi_dSi_iSi @atom:1072_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1073_bOH_aOH_dOH_iOH @atom:1073_bOH_aOH_dOH_iOH 0.17 3.12 - pair_coeff @atom:1074_bHO_aHO_dHO_iHO @atom:1074_bHO_aHO_dHO_iHO 0.00 0.00 - pair_coeff @atom:1075_bSi_aSi_dSi_iSi @atom:1075_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1076_bSi_aSi_dSi_iSi @atom:1076_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1077_bSi_aSi_dSi_iSi @atom:1077_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1078_bOS_aOS_dOS_iOS @atom:1078_bOS_aOS_dOS_iOS 0.14 2.90 - pair_coeff @atom:1079_bSi_aSi_dSi_iSi @atom:1079_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1080_bSi_aSi_dSi_iSi @atom:1080_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1081_bSi_aSi_dSi_iSi @atom:1081_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1082_bSi_aSi_dSi_iSi @atom:1082_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1083_bSi_aSi_dSi_iSi @atom:1083_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1084_bSi_aSi_dSi_iSi @atom:1084_bSi_aSi_dSi_iSi 0.10 4.00 - pair_coeff @atom:1096_bCA_aCA_dCA_iCA @atom:1096_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:1097_bHA_aHA_dHA_iHA @atom:1097_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:1098_bCA_aCA_dCA_iCA @atom:1098_bCA_aCA_dCA_iCA 0.070 3.550 - pair_coeff @atom:1099_bHA_aHA_dHA_iHA @atom:1099_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:1100_bF~_aF~_dF~_iF~ @atom:1100_bF~_aF~_dF~_iF~ 0.72000 3.08 - pair_coeff @atom:1101_bCl_aCl_dCl_iCl @atom:1101_bCl_aCl_dCl_iCl 0.11779 4.18 - pair_coeff @atom:1102_bBr_aBr_dBr_iBr @atom:1102_bBr_aBr_dBr_iBr 0.09000 4.51 - pair_coeff @atom:1103_bI~_aI~_dI~_iI~ @atom:1103_bI~_aI~_dI~_iI~ 0.07000 5.15 - pair_coeff @atom:1106_bLi_aLi_dLi_iLi @atom:1106_bLi_aLi_dLi_iLi 0.018279 2.70 - pair_coeff @atom:1107_bNa_aNa_dNa_iNa @atom:1107_bNa_aNa_dNa_iNa 0.002772 3.35 - pair_coeff @atom:1108_bK~_aK~_dK~_iK~ @atom:1108_bK~_aK~_dK~_iK~ 0.000328 4.06 - pair_coeff @atom:1109_bRb_aRb_dRb_iRb @atom:1109_bRb_aRb_dRb_iRb 0.000171 4.32 - pair_coeff @atom:1110_bCs_aCs_dCs_iCs @atom:1110_bCs_aCs_dCs_iCs 0.000081 4.82 - pair_coeff @atom:1111_bMg_aMg_dMg_iMg @atom:1111_bMg_aMg_dMg_iMg 0.875044 2.91 - pair_coeff @atom:1112_bCa_aCa_dCa_iCa @atom:1112_bCa_aCa_dCa_iCa 0.449657 3.47 - pair_coeff @atom:1113_bSr_aSr_dSr_iSr @atom:1113_bSr_aSr_dSr_iSr 0.118226 3.82 - pair_coeff @atom:1114_bBa_aBa_dBa_iBa @atom:1114_bBa_aBa_dBa_iBa 0.047096 4.18 - pair_coeff @atom:1120_bCT_aCT_dCT_iCT @atom:1120_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1121_bCT_aCT_dCT_iCT @atom:1121_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1122_bCT_aCT_dCT_iCT @atom:1122_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1123_bCT_aCT_dCT_iCT @atom:1123_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1124_bHC_aHC_dHC_iHC @atom:1124_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:1125_bN3_aN3_dN3_iN3 @atom:1125_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:1126_bCA_aCA_dCA_iCA @atom:1126_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1127_bN3_aN3_dN3_iN3 @atom:1127_bN3_aN3_dN3_iN3 0.290 3.480 - pair_coeff @atom:1128_bCA_aCA_dCA_iCA @atom:1128_bCA_aCA_dCA_iCA 0.068 3.550 - pair_coeff @atom:1151_bC|_aC|_dC|_iC| @atom:1151_bC|_aC|_dC|_iC| 0.076 3.550 - pair_coeff @atom:1152_bC|_aC|_dC|_iC| @atom:1152_bC|_aC|_dC|_iC| 0.076 3.550 - pair_coeff @atom:1153_bHC_aHC_dHC_iHC @atom:1153_bHC_aHC_dHC_iHC 0.030 2.420 - pair_coeff @atom:1154_bCM_aCM_dCM_iCM @atom:1154_bCM_aCM_dCM_iCM 0.086 3.300 - pair_coeff @atom:1155_bCM_aCM_dCM_iCM @atom:1155_bCM_aCM_dCM_iCM 0.086 3.300 - pair_coeff @atom:1156_bCM_aCM_dCM_iCM @atom:1156_bCM_aCM_dCM_iCM 0.086 3.300 - pair_coeff @atom:1157_bC°_aC°_dC°_iC° @atom:1157_bC°_aC°_dC°_iC° 0.086 3.300 - pair_coeff @atom:1158_bC°_aC°_dC°_iC° @atom:1158_bC°_aC°_dC°_iC° 0.086 3.300 - pair_coeff @atom:1159_bO~_aO~_dO~_iO~ @atom:1159_bO~_aO~_dO~_iO~ 0.210 2.960 - pair_coeff @atom:1160_bC°_aC°_dC°_iC° @atom:1160_bC°_aC°_dC°_iC° 0.06762 2.620 - pair_coeff @atom:1161_bO~_aO~_dO~_iO~ @atom:1161_bO~_aO~_dO~_iO~ 0.188814 2.930 - pair_coeff @atom:1200_bCT_aCT_dCT_iCT @atom:1200_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1233_bSA_aSA_dSA_iSA @atom:1233_bSA_aSA_dSA_iSA 0.355 3.600 - pair_coeff @atom:1234_bCR_aCR_dCR_iCR @atom:1234_bCR_aCR_dCR_iCR 0.070 3.550 - pair_coeff @atom:1235_bNB_aNB_dNB_iNB @atom:1235_bNB_aNB_dNB_iNB 0.170 3.250 - pair_coeff @atom:1236_bCV_aCV_dCV_iCV @atom:1236_bCV_aCV_dCV_iCV 0.070 3.550 - pair_coeff @atom:1237_bCW_aCW_dCW_iCW @atom:1237_bCW_aCW_dCW_iCW 0.070 3.550 - pair_coeff @atom:1239_bHA_aHA_dHA_iHA @atom:1239_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:1240_bHA_aHA_dHA_iHA @atom:1240_bHA_aHA_dHA_iHA 0.030 2.420 - pair_coeff @atom:1260_bCT_aCT_dCT_iCT @atom:1260_bCT_aCT_dCT_iCT 0.066 3.500 - pair_coeff @atom:1261_bCT_aCT_dCT_iCT @atom:1261_bCT_aCT_dCT_iCT 0.062 3.250 - pair_coeff @atom:1262_bOH_aOH_dOH_iOH @atom:1262_bOH_aOH_dOH_iOH 0.170 3.070 - pair_coeff @atom:1263_bHO_aHO_dHO_iHO @atom:1263_bHO_aHO_dHO_iHO 0.000 0.00 - pair_coeff @atom:1264_bF~_aF~_dF~_iF~ @atom:1264_bF~_aF~_dF~_iF~ 0.061 2.940 - pair_coeff @atom:1265_bHC_aHC_dHC_iHC @atom:1265_bHC_aHC_dHC_iHC 0.030 2.500 - pair_coeff @atom:1268_bCY_aCY_dCY_iCY @atom:1268_bCY_aCY_dCY_iCY 0.088 3.430 - pair_coeff @atom:1269_bCM_aCM_dCM_iCM @atom:1269_bCM_aCM_dCM_iCM 0.076 3.550 - pair_coeff @atom:1270_bCY_aCY_dCY_iCY @atom:1270_bCY_aCY_dCY_iCY 0.088 3.430 - pair_coeff @atom:1271_bCZ_aCZ_dCZ_iCZ @atom:1271_bCZ_aCZ_dCZ_iCZ 0.110 3.500 - pair_coeff @atom:9999_btipO_atipO_dtipO_itipO @atom:9999_btipO_atipO_dtipO_itipO 0.102 3.188 - pair_coeff @atom:9998_btipH_atipH_dtipH_itipH @atom:9998_btipH_atipH_dtipH_itipH 0.0 0.0 - pair_coeff @atom:9997_btipO_atipO_dtipO_itipO @atom:9997_btipO_atipO_dtipO_itipO 0.16275 3.16435 - pair_coeff @atom:9996_btipH_atipH_dtipH_itipH @atom:9996_btipH_atipH_dtipH_itipH 0.0 0.0 - pair_coeff @atom:9995_btipM_atipM_dtipM_itipM @atom:9995_btipM_atipM_dtipM_itipM 0.0 1.0 - pair_coeff @atom:9994_btipO_atipO_dtipO_itipO @atom:9994_btipO_atipO_dtipO_itipO 0.1780 3.0970 - pair_coeff @atom:9993_btipH_atipH_dtipH_itipH @atom:9993_btipH_atipH_dtipH_itipH 0.0 1.0 - pair_coeff @atom:9992_btipL_atipL_dtipL_itipL @atom:9992_btipL_atipL_dtipL_itipL 0.0 1.0 - pair_coeff @atom:9991_bspcO_aspcO_dspcO_ispcO @atom:9991_bspcO_aspcO_dspcO_ispcO 0.1553 3.166 - pair_coeff @atom:9989_bspcO_aspcO_dspcO_ispcO @atom:9989_bspcO_aspcO_dspcO_ispcO 0.1553 3.166 - pair_coeff @atom:9990_bspcH_aspcH_dspcH_ispcH @atom:9990_bspcH_aspcH_dspcH_ispcH 0.0 0.0 - pair_coeff @atom:9988_bspcH_aspcH_dspcH_ispcH @atom:9988_bspcH_aspcH_dspcH_ispcH 0.0 0.0 - pair_coeff @atom:9987_bopcO_aopcO_dopcO_iopcO @atom:9987_bopcO_aopcO_dopcO_iopcO 0.21280 3.166552 - pair_coeff @atom:9986_bopcH_aopcH_dopcH_iopcH @atom:9986_bopcH_aopcH_dopcH_iopcH 0.0 0.0 - pair_coeff @atom:9985_bopcE_aopcE_dopcE_iopcE @atom:9985_bopcE_aopcE_dopcE_iopcE 0.0 1.781797 - } # (end of pair_coeffs) - - - - - # NOTE: all bonded interaction name can't have '*' or '?' characters, so in each - # bonded sections such characters will be replaced with another character - # that, at the time of writing, is not used for atom types (* -> £, ? -> €). - - - - # ------- Bond Interactions: ------- - # https://docs.lammps.org/bond_harmonic.html - # Syntax: - # bond_coeff BondTypeName parameters... - - - write_once("In Settings") { - bond_coeff @bond:C£_C2 317. 1.495 # TRP(OL) - bond_coeff @bond:C£_CB 388. 1.459 # TRP - bond_coeff @bond:C£_CC 546. 1.352 # TRP - bond_coeff @bond:C£_CG 546. 1.352 # TRP - bond_coeff @bond:C£_CT 317. 1.495 # TRP(OL) - bond_coeff @bond:C£_CW 546. 1.352 # TRP - bond_coeff @bond:C£_HC 340. 1.08 # - bond_coeff @bond:B~_OS 320. 1.486 # wlj temp borate B3LYP - bond_coeff @bond:C!_C! 385. 1.460 # wlj - bond_coeff @bond:C!_C= 385. 1.38 # MKD MP2(full)/6-311G(d,p) - bond_coeff @bond:C!_CM 385. 1.460 # wlj - bond_coeff @bond:C!_CR 385. 1.460 # wlj - bond_coeff @bond:C!_CS 385. 1.460 # wlj - bond_coeff @bond:C!_CU 385. 1.460 # wlj - bond_coeff @bond:C!_CV 385. 1.460 # wlj - bond_coeff @bond:C!_CW 385. 1.460 # wlj - bond_coeff @bond:C!_C~ 385. 1.460 # wlj - bond_coeff @bond:C!_NA 427. 1.381 # MKD changed from 1.440 to 1.381 - bond_coeff @bond:C!_NC 483. 1.339 # wlj - bond_coeff @bond:C!_NE 385. 1.42 # - bond_coeff @bond:C+_HC 532.8 1.084 # wlj - " - bond_coeff @bond:C2_C2 260. 1.526 # AA(OL) - bond_coeff @bond:C2_C3 260. 1.526 # ILE(OL) - bond_coeff @bond:C2_CA 317. 1.51 # PHE,TYR - bond_coeff @bond:C2_CC 317. 1.504 # HIS - bond_coeff @bond:C2_CD 317. 1.51 # PHE,TYR - bond_coeff @bond:C2_CH 260. 1.526 # AA,SUG - bond_coeff @bond:C2_F~ 367. 1.38 # wlj - bond_coeff @bond:C2_N2 337. 1.463 # ARG(OL) - bond_coeff @bond:C2_N3 367. 1.471 # LYS(OL) - bond_coeff @bond:C2_NT 382. 1.448 # JACS 112, 8314 (90) - bond_coeff @bond:C2_N~ 337. 1.449 # GLY(OL) - bond_coeff @bond:C2_OH 386. 1.425 # SUG(OL),SER - bond_coeff @bond:C2_OS 320. 1.425 # SUG(OL) - bond_coeff @bond:C2_SH 222. 1.81 # CYS(OL) - bond_coeff @bond:C2_S~ 222. 1.81 # CYX(OL) - bond_coeff @bond:C3_C3 260. 1.526 # Ethane - bond_coeff @bond:C3_CH 260. 1.526 # ALA - bond_coeff @bond:C3_CM 317. 1.51 # THY(use std C-C) - bond_coeff @bond:C3_N2 337. 1.463 # ARG(OL) - bond_coeff @bond:C3_N3 367. 1.471 # - bond_coeff @bond:C3_NT 382. 1.448 # " - bond_coeff @bond:C3_N~ 337. 1.449 # est - bond_coeff @bond:C3_N§ 337. 1.475 # 9 methyl bases - bond_coeff @bond:C3_OH 386. 1.425 # SUG(OL),SER - bond_coeff @bond:C3_OS 320. 1.425 # DMP - bond_coeff @bond:C3_SH 222. 1.81 # CYS(OL) - bond_coeff @bond:C3_S~ 222. 1.81 # MET(OL) - bond_coeff @bond:C7_C2 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C7_C3 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C7_C7 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C7_CH 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C7_CT 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C8_C2 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C8_C3 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C8_C7 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C8_C8 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C8_CH 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C8_CT 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C9_C7 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C9_C8 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C9_C9 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) - bond_coeff @bond:C=_C= 385. 1.460 # wlj 1,3-diene 3/97 - bond_coeff @bond:C=_CT 317. 1.51 # wlj - bond_coeff @bond:C=_CZ 400. 1.426 # wlj 9/06 - bond_coeff @bond:C=_C~ 385. 1.460 # wlj acrolein - bond_coeff @bond:C=_HA 340. 1.08 # wlj - bond_coeff @bond:C=_HC 340. 1.08 # wlj - bond_coeff @bond:C=_N2 481. 1.340 # wlj - bond_coeff @bond:C=_N= 415. 1.428 # wlj azadiene 9/02 - bond_coeff @bond:C=_NC 457. 1.290 # imine - bond_coeff @bond:C=_N~ 481. 1.340 # wlj - bond_coeff @bond:CA_Br 300. 1.87 # wlj - bond_coeff @bond:CA_C! 469. 1.40 # - bond_coeff @bond:CA_C= 427. 1.433 # - bond_coeff @bond:CA_CA 469. 1.40 # TRP,TYR,PHE - bond_coeff @bond:CA_CB 469. 1.404 # ADE - bond_coeff @bond:CA_CC 469. 1.40 # TRP - bond_coeff @bond:CA_CD 469. 1.40 # PHE,TYR - bond_coeff @bond:CA_CJ 427. 1.433 # CYT - bond_coeff @bond:CA_CM 427. 1.433 # - bond_coeff @bond:CA_CN 469. 1.40 # TRP - bond_coeff @bond:CA_CT 317. 1.51 # PHE,TYR - bond_coeff @bond:CA_CW 546. 1.367 # pyrrole - wlj - bond_coeff @bond:CA_CY 317. 1.49 # wlj - bond_coeff @bond:CA_CZ 400. 1.451 # wlj 9/98 - bond_coeff @bond:CA_Cl 300. 1.725 # wlj - bond_coeff @bond:CA_C| 427. 1.433 # - bond_coeff @bond:CA_F~ 420. 1.354 # wlj - bond_coeff @bond:CA_HA 367. 1.080 # PHE, etc. - bond_coeff @bond:CA_I~ 250. 2.08 # wlj - bond_coeff @bond:CA_N2 481. 1.340 # ARG - bond_coeff @bond:CA_N3 400. 1.45 # LYS(OL) - bond_coeff @bond:CA_NA 427. 1.381 # GUA - bond_coeff @bond:CA_NB 414. 1.391 # Added DSM (from CB-NB) - bond_coeff @bond:CA_NC 483. 1.339 # ADE,GUA,CYT - bond_coeff @bond:CA_NO 400. 1.460 # wlj nitro - bond_coeff @bond:CA_NT 481. 1.340 # wlj/rr anilines - bond_coeff @bond:CA_NY 382. 1.385 # jtr - neutral Arg; MLL - bond_coeff @bond:CA_NZ 400. 1.410 # wlj 10/04 isonitrile - bond_coeff @bond:CA_N~ 427. 1.381 # Added DSM (from GUA) - bond_coeff @bond:CA_OH 450. 1.364 # - bond_coeff @bond:CA_OS 450. 1.364 # wlj - bond_coeff @bond:CA_P~ 220. 1.78 # - bond_coeff @bond:CA_SH 250. 1.74 # wlj - bond_coeff @bond:CA_S~ 250. 1.76 # thioanisole copy from CW-S rcr HIVRT - bond_coeff @bond:CB_C! 469. 1.40 # - bond_coeff @bond:CB_CB 520. 1.370 # ADE,GUA - bond_coeff @bond:CB_CD 469. 1.40 # TRP - bond_coeff @bond:CB_CN 447. 1.419 # TRP - bond_coeff @bond:CB_CT 317. 1.51 # Added DSM (from CA-CT) - bond_coeff @bond:CB_CV 520. 1.410 # ADE,GUA - bond_coeff @bond:CB_NA 436. 1.374 # wlj - bond_coeff @bond:CB_NB 414. 1.391 # ADE,GUA,HIS - bond_coeff @bond:CB_NC 461. 1.354 # ADE,GUA - bond_coeff @bond:CB_N§ 436. 1.374 # ADE,GUA - bond_coeff @bond:CB_OS 340. 1.360 # wlj - bond_coeff @bond:CC_CB 520. 1.370 # Added DSM (from CB-CB) - bond_coeff @bond:CC_CF 512. 1.375 # HIS - bond_coeff @bond:CC_CG 518. 1.371 # HIS - bond_coeff @bond:CC_CT 317. 1.504 # HIS - bond_coeff @bond:CC_CV 512. 1.375 # HIS - bond_coeff @bond:CC_CW 518. 1.371 # HIS - bond_coeff @bond:CC_NA 422. 1.385 # HIS - bond_coeff @bond:CC_NB 410. 1.394 # ADE,GUA,HIS - bond_coeff @bond:CD_CC 469. 1.40 # TRP - bond_coeff @bond:CD_CD 469. 1.40 # TRP,TYR,PHE - bond_coeff @bond:CD_CN 469. 1.40 # TRP - bond_coeff @bond:CE_NB 529. 1.304 # ADE,GUA - bond_coeff @bond:CE_N§ 440. 1.371 # ADE,GUA - bond_coeff @bond:CF_CF 268. 1.529 # wlj JPC 105, 4118 (2001) - bond_coeff @bond:CF_F~ 367. 1.332 # wlj JPCA 105, 4118 (2001) - bond_coeff @bond:CF_NB 410. 1.394 # ADE,GUA,HIS - bond_coeff @bond:CG_NA 427. 1.381 # TRP,HIS - bond_coeff @bond:CH_CH 260. 1.526 # SUG(as in CH-C2),ILE - bond_coeff @bond:CH_NT 382. 1.448 # wlj - MM3 based - bond_coeff @bond:CH_N~ 337. 1.449 # AA - bond_coeff @bond:CH_N§ 337. 1.475 # ADE,GUA,CYT,URA - bond_coeff @bond:CH_OH 386. 1.425 # RSUG,THR - bond_coeff @bond:CH_OS 320. 1.425 # SUG - bond_coeff @bond:CI_NC 502. 1.324 # ADE - bond_coeff @bond:CJ_CJ 549. 1.350 # URA,CYT - bond_coeff @bond:CJ_CM 549. 1.350 # THY - bond_coeff @bond:CJ_N§ 448. 1.365 # URA,CYT - bond_coeff @bond:CK_H5 367. 1.08 # - bond_coeff @bond:CK_HA 340. 1.08 # - bond_coeff @bond:CK_NA 440. 1.371 # - bond_coeff @bond:CK_NB 529. 1.304 # - bond_coeff @bond:CK_N§ 440. 1.371 # - bond_coeff @bond:CM_Br 300. 1.90 # wlj - bond_coeff @bond:CM_C= 549. 1.340 # wlj - bond_coeff @bond:CM_CM 549. 1.340 # wlj - bond_coeff @bond:CM_CT 317. 1.51 # wlj - bond_coeff @bond:CM_CY 317. 1.51 # hept, copy from CM-CT rcr HIVRT - bond_coeff @bond:CM_CZ 400. 1.426 # wlj 9/06 - bond_coeff @bond:CM_Cl 300. 1.725 # wlj - bond_coeff @bond:CM_F~ 420. 1.340 # wlj - bond_coeff @bond:CM_H4 367. 1.08 # - bond_coeff @bond:CM_HA 340. 1.08 # wlj - bond_coeff @bond:CM_HC 340. 1.08 # wlj - bond_coeff @bond:CM_I~ 250. 2.08 # wlj - bond_coeff @bond:CM_NA 448. 1.365 # copy from above for CytH+ (jtr 5-14-91) - bond_coeff @bond:CM_NC 483. 1.339 # ADE,GUA,CYT - bond_coeff @bond:CM_N~ 427. 1.381 # wlj - bond_coeff @bond:CM_N§ 448. 1.365 # - bond_coeff @bond:CM_OH 450. 1.370 # wlj - bond_coeff @bond:CM_OS 450. 1.370 # wlj - bond_coeff @bond:CM_S~ 250. 1.76 # hept, copy from CW-S rcr HIVRT - bond_coeff @bond:CN_NA 428. 1.38 # TRP - bond_coeff @bond:CO_C2 260. 1.526 # " - bond_coeff @bond:CO_C3 260. 1.526 # " - bond_coeff @bond:CO_N§ 337. 1.475 # jtr (12/7/01) - bond_coeff @bond:CO_OS 320. 1.38 # Acetal - wlj 2/93 - bond_coeff @bond:CP_C! 385. 1.46 # MKD New Thiophene -MP2(full)/6-311G(d,p) - bond_coeff @bond:CP_CS 546. 1.38 # MKD New Thiophene -MP2(full)/6-311G(d,p) - bond_coeff @bond:CP_CT 278. 1.496 # JT-R 2014/04 2-alkyl thiophenes, MP2/aug-cc-pVTZ - bond_coeff @bond:CP_HA 367. 1.08 # MKD New Thiophene -MP2(full)/6-311G(d,p) - bond_coeff @bond:CP_NA 477. 1.343 # HIS - bond_coeff @bond:CP_NB 488. 1.335 # HIS(MOD) - bond_coeff @bond:CP_NT 481. 1.380 # JT-R 2014/04 2-amino thiophenes - bond_coeff @bond:CP_OH 278. 1.366 # JT-R 2014/04 2-alkyl thiophenes, MP2/aug-cc-pVTZ - bond_coeff @bond:CP_OS 340. 1.356 # JT-R 2014/04 thiophene ethers - bond_coeff @bond:CP_SA__1 250. 1.74 # wlj - bond_coeff @bond:CP_SA__2 250. 1.71 # MKD New Thiophene -MP2(full)/6-311G(d,p), JT-R 2014/04 change "S " to SA - bond_coeff @bond:CP_SH 220. 1.763 # JT-R 2014/04 thiophene thiol - bond_coeff @bond:CP_S~ 250. 1.74 # wlj - bond_coeff @bond:CQ_H5 367. 1.08 # - bond_coeff @bond:CQ_HA 367. 1.08 # - bond_coeff @bond:CQ_N2 481. 1.340 # wlj - bond_coeff @bond:CQ_NC 502. 1.324 # - bond_coeff @bond:CQ_N~ 427. 1.381 # wlj - bond_coeff @bond:CR_Br 300. 1.87 # wlj - bond_coeff @bond:CR_CS 520. 1.370 # wlj - bond_coeff @bond:CR_Cl 300. 1.725 # wlj - bond_coeff @bond:CR_F~ 420. 1.354 # wlj - bond_coeff @bond:CR_H5 367. 1.08 # - bond_coeff @bond:CR_HA 367. 1.08 # - bond_coeff @bond:CR_I~ 250. 2.08 # wlj - bond_coeff @bond:CR_N2 481. 1.340 # wlj - bond_coeff @bond:CR_NA 477. 1.343 # HIS - bond_coeff @bond:CR_NB 488. 1.335 # HIS(MOD) - bond_coeff @bond:CR_NC 461. 1.354 # wlj - bond_coeff @bond:CR_NS 477. 1.343 # HIS - bond_coeff @bond:CR_NX 477. 1.343 # HIS - bond_coeff @bond:CR_SA 250. 1.76 # wlj - bond_coeff @bond:CR_S~ 250. 1.76 # wlj - bond_coeff @bond:CS_Br 300. 1.87 # wlj - bond_coeff @bond:CS_CB 469. 1.424 # " - bond_coeff @bond:CS_CS 469. 1.424 # " - bond_coeff @bond:CS_CT 317. 1.495 # wlj - bond_coeff @bond:CS_CW 546. 1.367 # wlj/nm - bond_coeff @bond:CS_Cl 300. 1.725 # wlj - bond_coeff @bond:CS_F~ 420. 1.354 # wlj - bond_coeff @bond:CS_HA 367. 1.080 # " - bond_coeff @bond:CS_I~ 250. 2.08 # wlj - bond_coeff @bond:CS_NZ 400. 1.29 # wlj 07/11 diazo - bond_coeff @bond:CT_Br 245. 1.945 # wlj - bond_coeff @bond:CT_C+ 532.8 1.460 # wlj - JACS 94, 4632 (1972) - bond_coeff @bond:CT_C2 260. 1.526 # Added DSM (from C2-CH) - bond_coeff @bond:CT_C3 260. 1.526 # Added DSM (from C3-CH) - bond_coeff @bond:CT_CO 268. 1.5290 # =CT-CT - wd 3/95 - bond_coeff @bond:CT_CT 268. 1.529 # CHARMM 22 parameter file - bond_coeff @bond:CT_CU 317. 1.49 # MKD MP2(full)/6-311G(d,p) - 3-methyl-isoxazole - bond_coeff @bond:CT_CZ 390. 1.470 # wlj 9/98 do 11/98 - bond_coeff @bond:CT_Cl 245. 1.781 # wlj - from MM2 (Tet 31, 1971 (75)) - bond_coeff @bond:CT_F~ 367. 1.36 # wlj compromise JPCA 7202 (2006) - bond_coeff @bond:CT_HC 340. 1.09 # CHARMM 22 parameter file - bond_coeff @bond:CT_I~ 200. 2.19 # wlj see JPOC 7, 420 (1994) - bond_coeff @bond:CT_N2 337. 1.463 # ARG(OL) - bond_coeff @bond:CT_N3 367. 1.471 # LYS(OL) - bond_coeff @bond:CT_NA 337. 1.475 # copy from above for CytH+ (jtr 5-14-91) - bond_coeff @bond:CT_NC 337. 1.449 # wlj azide - bond_coeff @bond:CT_NE 337. 1.475 # - bond_coeff @bond:CT_NM 337. 1.449 # - bond_coeff @bond:CT_NO 375. 1.490 # wlj nitro - bond_coeff @bond:CT_NT 382. 1.448 # " - bond_coeff @bond:CT_NY 382. 1.448 # jtr - neutral Arg; MLL - bond_coeff @bond:CT_NZ 390. 1.430 # wlj 10/04 isonitrile - bond_coeff @bond:CT_N^ 337. 1.449 # wlj - bond_coeff @bond:CT_N~ 337. 1.449 # - bond_coeff @bond:CT_N§ 337. 1.475 # - bond_coeff @bond:CT_OH 320. 1.41 # - bond_coeff @bond:CT_OS 320. 1.41 # - bond_coeff @bond:CT_P+ 212. 1.820 # wlj 9/97 - bond_coeff @bond:CT_P~ 212. 1.843 # wlj 11/95 MM3 based JACS 114, 8536 (92) - bond_coeff @bond:CT_SH 222. 1.81 # CYS(OL) - bond_coeff @bond:CT_S~ 222. 1.81 # CYX(OL) - bond_coeff @bond:CU_Br 300. 1.87 # wlj - bond_coeff @bond:CU_CA 469. 1.421 # " - bond_coeff @bond:CU_CS 469. 1.424 # wlj - bond_coeff @bond:CU_CW 520. 1.370 # wlj - bond_coeff @bond:CU_CZ 400. 1.451 # wlj 6/08 - bond_coeff @bond:CU_Cl 300. 1.725 # wlj - bond_coeff @bond:CU_F~ 420. 1.354 # wlj - bond_coeff @bond:CU_HA 367. 1.080 # " - bond_coeff @bond:CU_I~ 250. 2.08 # wlj - bond_coeff @bond:CU_NB 410. 1.320 # " - bond_coeff @bond:CU_N~ 427. 1.381 # wlj - bond_coeff @bond:CV_Br 300. 1.87 # wlj - bond_coeff @bond:CV_CT 317. 1.504 # jtr: HIE CB-CG - bond_coeff @bond:CV_CW 520. 1.370 # wlj imidazole - bond_coeff @bond:CV_Cl 300. 1.725 # wlj - bond_coeff @bond:CV_F~ 420. 1.354 # wlj - bond_coeff @bond:CV_H4 367. 1.08 # - bond_coeff @bond:CV_HA 367. 1.08 # - bond_coeff @bond:CV_I~ 250. 2.08 # wlj - bond_coeff @bond:CV_NB 410. 1.394 # ADE,GUA,HIS - bond_coeff @bond:CW_Br 300. 1.87 # wlj - bond_coeff @bond:CW_C=__1 481. 1.454 # JT-R 2014/04 2-vinyl furans - bond_coeff @bond:CW_C=__2 549. 1.365 # - bond_coeff @bond:CW_CM 481. 1.454 # JT-R 2014/04 2-vinyl furans - bond_coeff @bond:CW_CT 278. 1.488 # jpt changed from 317. 1.504 jtr: HID CB-CG - bond_coeff @bond:CW_CW 512. 1.375 # - bond_coeff @bond:CW_CY 317. 1.465 # wlj, JT-R 2014/04 copy for cyclopropyl-heterocycle - bond_coeff @bond:CW_Cl 300. 1.725 # wlj - bond_coeff @bond:CW_F~ 420. 1.354 # wlj - bond_coeff @bond:CW_H4 367. 1.08 # - bond_coeff @bond:CW_HA 367. 1.08 # pyrrole - wlj - bond_coeff @bond:CW_I~ 250. 2.08 # wlj - bond_coeff @bond:CW_NA 427. 1.381 # TRP,HIS - bond_coeff @bond:CW_NB 410. 1.394 # - bond_coeff @bond:CW_NT 481. 1.385 # JT-R 2014/04 2-amino pyrroles, furans - bond_coeff @bond:CW_N~ 427. 1.381 # wlj - bond_coeff @bond:CW_OA 340. 1.36 # JT-R 2014/04 Furan - wlj 4/97 - bond_coeff @bond:CW_OS 340. 1.36 # Furan - wlj 4/97 - bond_coeff @bond:CW_SA 250. 1.74 # wlj - bond_coeff @bond:CW_S~ 250. 1.74 # wlj - bond_coeff @bond:CX_CT 317. 1.504 # jtr: HIP CB-CG - bond_coeff @bond:CX_CX 520. 1.370 # copy from CV-CW for HIP - bond_coeff @bond:CX_HA 367. 1.08 # jtr - HIP - bond_coeff @bond:CX_NA 427. 1.381 # jtr - HIP - bond_coeff @bond:CY_CP 280. 1.473 # JT-R 2014/04 cyclopropyl thiophene - bond_coeff @bond:CY_CT 280. 1.510 # " - bond_coeff @bond:CY_CY 260. 1.520 # cyclopropanes, cyclobutanes - wlj - bond_coeff @bond:CY_CZ 400. 1.436 # wlj 6/23 - bond_coeff @bond:CY_HC 340. 1.088 # " - bond_coeff @bond:CY_NT 382. 1.448 # nev, copy from CT-NT rcr HIVRT - bond_coeff @bond:CY_N^ 337. 1.449 # wlj - bond_coeff @bond:CY_N~ 337. 1.449 # wlj - bond_coeff @bond:CY_O^ 260. 1.445 # oxetane MP2/6-311G(d,p) wlj 10/20 - bond_coeff @bond:CY_S~ 222. 1.81 # wlj - bond_coeff @bond:CZ_Br 330. 1.784 # wlj - bond_coeff @bond:CZ_CZ 1150. 1.210 # do 11/98 - JPOC, 9, 191 (1996) - bond_coeff @bond:CZ_Cl 330. 1.637 # wlj - bond_coeff @bond:CZ_F~ 450. 1.279 # wlj - bond_coeff @bond:CZ_NZ 650. 1.157 # wlj 9/98 - bond_coeff @bond:CZ_S~ 300. 1.685 # wlj 9/06 - bond_coeff @bond:C^_CY 317. 1.522 # wlj - bond_coeff @bond:C^_N^ 490. 1.335 # wlj - bond_coeff @bond:C^_O~ 570. 1.229 # wlj - bond_coeff @bond:C|_C! 549. 1.365 # wlj 4/13 - bond_coeff @bond:C|_C= 385. 1.460 # wlj 1,3-triene 6/08 - bond_coeff @bond:C|_CT 317. 1.51 # wlj - bond_coeff @bond:C|_CZ 400. 1.444 # wlj - bond_coeff @bond:C|_C| 549. 1.345 # wlj - bond_coeff @bond:C|_HA 340. 1.08 # wlj - bond_coeff @bond:C|_HC 340. 1.08 # wlj - bond_coeff @bond:C|_NC 457. 1.290 # imine - bond_coeff @bond:C~_Br 300. 1.98 # - bond_coeff @bond:C~_C2 317. 1.522 # GLY,ASP,GLU - bond_coeff @bond:C~_C3 317. 1.522 # END - bond_coeff @bond:C~_CA 400. 1.490 # wlj 8/97 - bond_coeff @bond:C~_CB 447. 1.419 # GUA - bond_coeff @bond:C~_CD 469. 1.40 # TYR - bond_coeff @bond:C~_CH 317. 1.522 # AA - bond_coeff @bond:C~_CJ 410. 1.444 # URA - bond_coeff @bond:C~_CM 410. 1.444 # THY - bond_coeff @bond:C~_CT 317. 1.522 # - bond_coeff @bond:C~_CV 400. 1.490 # wlj 6/14 - bond_coeff @bond:C~_CW 400. 1.490 # bhap, copy from C -CA rcr HIVRT - bond_coeff @bond:C~_CZ 400. 1.444 # wlj 9/06 - bond_coeff @bond:C~_Cl 300. 1.79 # wlj - bond_coeff @bond:C~_C~ 350. 1.510 # wlj oxalic acid, etc. - bond_coeff @bond:C~_F~ 420. 1.357 # wlj - bond_coeff @bond:C~_N= 457. 1.290 # imine - bond_coeff @bond:C~_NA 418. 1.388 # URAGUA - bond_coeff @bond:C~_NC 457. 1.358 # CYT - bond_coeff @bond:C~_NM 490. 1.335 # AA - bond_coeff @bond:C~_NT 317. 1.522 # nev, copy from C -CT rcr HIVRT - bond_coeff @bond:C~_NZ 400. 1.29 # wlj 07/11 diazo - bond_coeff @bond:C~_N~ 490. 1.335 # AA - bond_coeff @bond:C~_N§ 424. 1.383 # CYT,URA - bond_coeff @bond:C~_O2 656. 1.25 # GLU,ASP - bond_coeff @bond:C~_OH 450. 1.364 # TYR - bond_coeff @bond:C~_OS 214. 1.327 # J.Comp.Chem.1990,11,1181 SKF8 - bond_coeff @bond:C~_O~ 570. 1.229 # URAGUA,CYT,AA - bond_coeff @bond:C~_S= 400. 1.640 # wlj thioamide, etc. - bond_coeff @bond:C°_CM 700. 1.305 # wlj 9/06 allene - bond_coeff @bond:C°_O~ 700. 1.168 # wlj 9/06 ketene and CO2 - bond_coeff @bond:D3_D3 340. 0.30 # JZV - bond_coeff @bond:DM_Br 300. 0.30 # wlj - bond_coeff @bond:DM_CA 367. 0.30 # wlj - bond_coeff @bond:DM_CM 340. 0.30 # wlj - bond_coeff @bond:DM_CT 340. 0.30 # wlj - bond_coeff @bond:DM_CZ 340. 0.30 # wlj - bond_coeff @bond:DM_Cl 300. 0.30 # wlj - bond_coeff @bond:DM_D3 340. 0.30 # JZV - bond_coeff @bond:DM_DM 340. 0.30 # wlj - bond_coeff @bond:DM_F~ 300. 0.30 # wlj - bond_coeff @bond:DM_HA 340. 0.30 # wlj - bond_coeff @bond:DM_HC 340. 0.30 # wlj - bond_coeff @bond:DM_HO 340. 0.10 # wlj - bond_coeff @bond:DM_HS 340. 0.10 # wlj - bond_coeff @bond:DM_H~ 340. 0.10 # wlj - bond_coeff @bond:DM_I~ 300. 0.30 # wlj - bond_coeff @bond:DM_N3 340. 0.30 # wlj - bond_coeff @bond:DM_NB 367. 0.30 # wlj - bond_coeff @bond:DM_NC 367. 0.30 # wlj - bond_coeff @bond:DM_NT 340. 0.30 # wlj - bond_coeff @bond:DM_N~ 367. 0.30 # wlj - bond_coeff @bond:DM_OH 340. 0.30 # wlj - bond_coeff @bond:DM_ON 340. 0.10 # wlj - bond_coeff @bond:DM_OS 340. 0.30 # wlj - bond_coeff @bond:DM_OY 340. 0.30 # wlj - bond_coeff @bond:DM_O~ 553. 0.30 # wlj - bond_coeff @bond:DM_SZ 340. 0.50 # wlj - bond_coeff @bond:DM_S~ 340. 0.50 # wlj - bond_coeff @bond:H2_N2 434. 1.01 # ADE,GUA,CYT,GLN,ASN,ARG - bond_coeff @bond:H2_N~ 434. 1.01 # AA - bond_coeff @bond:H3_N2 434. 1.01 # ADE,GUA,CYT,GLN,ASN,ARG - bond_coeff @bond:H3_N3 434. 1.01 # LYS(OL) - bond_coeff @bond:HC_CO 340. 1.09 # =CT-HC - wd 3/95 - bond_coeff @bond:HC_CZ 420. 1.080 # do 01/99 - JPOC, 9, 191 (1996) - bond_coeff @bond:HC_C~ 340. 1.09 # wlj 7/96 - bond_coeff @bond:HC_HC 0. 1.75 # wlj for FEP - bond_coeff @bond:HO_OH 553. 0.945 # SUG(OL) wlj mod 0.96 -> 0.945 - bond_coeff @bond:HO_OS 553. 0.945 # SUG(OL) 6/6/94 - bond_coeff @bond:HS_SH 274. 1.336 # CYS(OL) - bond_coeff @bond:H~_N2 434. 1.01 # URA,GUA,HIS - bond_coeff @bond:H~_N3 434. 1.01 # - bond_coeff @bond:H~_NA 434. 1.01 # URA,GUA,HIS - bond_coeff @bond:H~_NT 434. 1.01 # - bond_coeff @bond:H~_N~ 434. 1.01 # AA - bond_coeff @bond:H~_N§ 434. 1.01 # - bond_coeff @bond:NA_NB 400. 1.349 # " - bond_coeff @bond:NB_NB 400. 1.280 # " could be N-N or N=N - bond_coeff @bond:NB_SA 250. 1.73 # wlj - bond_coeff @bond:NB_S~ 250. 1.73 # wlj - bond_coeff @bond:NC_H~ 434. 1.01 # jtr - neutral Arg; MLL - bond_coeff @bond:NC_NC 500. 1.320 # wlj pyridazine - bond_coeff @bond:NC_NZ 550. 1.24 # wlj azide - bond_coeff @bond:NC_ON 550. 1.210 # wlj nitroso - bond_coeff @bond:NE_C~ 418. 1.388 # MKD NE is synonym for NA in 5-membered rings such as hydantoin - bond_coeff @bond:NE_H~ 434. 1.01 # - bond_coeff @bond:NO_ON 550. 1.225 # wlj nitro - bond_coeff @bond:NS_CT 337. 1.475 # MKD synonym for CT-NA - bond_coeff @bond:NS_CW 427. 1.381 # MKD synonym for CW-NA - bond_coeff @bond:NT_NT 350. 1.430 # wlj revised 1/14 - bond_coeff @bond:NT_OH 320. 1.45 # wlj - bond_coeff @bond:NT_OS 320. 1.45 # wlj - bond_coeff @bond:NX_C! 385. 1.44 # MKD synonym for NA-C! - bond_coeff @bond:NX_CW 427. 1.38 # MKD synonym for NA-CW - bond_coeff @bond:NX_NB 400. 1.35 # MKD synonym for NA-NB - bond_coeff @bond:NY_H~ 434. 1.01 # jtr - neutral Arg; MLL - bond_coeff @bond:NZ_NZ 550. 1.13 # wlj azide & diazo - bond_coeff @bond:N~_OH 400. 1.38 # wlj - bond_coeff @bond:N~_ON 500. 1.270 # wlj pyridine N-oxide - bond_coeff @bond:N~_OS 320. 1.45 # wlj - bond_coeff @bond:N~_S~ 250. 1.73 # wlj - bond_coeff @bond:O2_P~ 525. 1.48 # SUG(OL) - bond_coeff @bond:OA_CR 462. 1.357 # " - bond_coeff @bond:OA_NB 462. 1.399 # " - bond_coeff @bond:OH_CO 320. 1.38 # =CO-OS - wd 3/96 - bond_coeff @bond:OH_P~ 230. 1.61 # SUG(OL) - bond_coeff @bond:OS_CR 462. 1.357 # " - bond_coeff @bond:OS_Cl 200. 1.69 # wlj - bond_coeff @bond:OS_NB 462. 1.399 # " - bond_coeff @bond:OS_OH 250. 1.47 # wlj - bond_coeff @bond:OS_OS 250. 1.47 # wlj - bond_coeff @bond:OS_P~ 230. 1.61 # SUG(OL) - bond_coeff @bond:O~_P~ 525. 1.48 # - bond_coeff @bond:SY_C3 222. 1.81 # - bond_coeff @bond:SY_C8 222. 1.76 # - bond_coeff @bond:SY_CA 340. 1.77 # - bond_coeff @bond:SY_CM 340. 1.79 # - bond_coeff @bond:SY_CT 340. 1.77 # - bond_coeff @bond:SY_F~ 450. 1.60 # - bond_coeff @bond:SY_NT 340. 1.77 # nev, copy from SY-CT rcr HIVRT - bond_coeff @bond:SY_N~ 434. 1.67 # - bond_coeff @bond:SY_OH 450. 1.67 # - bond_coeff @bond:SY_OS 450. 1.67 # - bond_coeff @bond:SY_OY 700. 1.44 # - bond_coeff @bond:SZ_CT 340. 1.79 # - bond_coeff @bond:SZ_OY 700. 1.53 # - bond_coeff @bond:Si_Br 151. 2.19 # wlj - bond_coeff @bond:Si_CA 280. 1.87 # wlj from MP2 - bond_coeff @bond:Si_CT 240. 1.87 # wlj fit to expt - bond_coeff @bond:Si_Cl 223. 2.02 # wlj - bond_coeff @bond:Si_F~ 461. 1.57 # wlj - bond_coeff @bond:Si_H~ 197. 1.485 # wlj fit to expt - bond_coeff @bond:Si_I~ 108. 2.44 # wlj - bond_coeff @bond:Si_NT 266. 1.74 # wlj - bond_coeff @bond:Si_OH 374. 1.66 # wlj - bond_coeff @bond:Si_OS 374. 1.66 # wlj - bond_coeff @bond:Si_P~ 108. 2.25 # wlj - bond_coeff @bond:Si_Si 125. 2.33 # wlj fit to expt - bond_coeff @bond:Si_S~ 144. 2.15 # wlj - bond_coeff @bond:S~_S~ 166. 2.038 # CYX(OL) SCHERAGA - bond_coeff @bond:U~_OU 500. 1.80 # J Phys Chem 97, 5685 (1993) - bond_coeff @bond:XB_Br 600. 1.60 # wlj for halogen bonding - bond_coeff @bond:XC_Cl 600. 1.60 # wlj - bond_coeff @bond:XI_I~ 600. 1.80 # wlj Sept 2011 - bond_coeff @bond:Zn_N~ 40. 2.05 # Merz, JACS 113, 8262 (1991) - bond_coeff @bond:Zn_OH 94. 1.80 # " - bond_coeff @bond:tipO_tipH 450.00 0.9572 # TIP3/4/5P/F O-H - bond_coeff @bond:spcO_spcH 450.00 1.000 # SPC-SPC/E O-H - bond_coeff @bond:opcO_opcH 450.00 0.8724 # OPC O-H - } # (end of bond_coeffs) - - write_once("Data Bonds By Type") { - @bond:C£_C2 @atom:*_bC**_a*_d*_i* @atom:*_bC2*_a*_d*_i* - @bond:C£_CB @atom:*_bC**_a*_d*_i* @atom:*_bCB*_a*_d*_i* - @bond:C£_CC @atom:*_bC**_a*_d*_i* @atom:*_bCC*_a*_d*_i* - @bond:C£_CG @atom:*_bC**_a*_d*_i* @atom:*_bCG*_a*_d*_i* - @bond:C£_CT @atom:*_bC**_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:C£_CW @atom:*_bC**_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:C£_HC @atom:*_bC**_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:B~_OS @atom:*_bB~*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:C!_C! @atom:*_bC!*_a*_d*_i* @atom:*_bC!*_a*_d*_i* - @bond:C!_C= @atom:*_bC!*_a*_d*_i* @atom:*_bC=*_a*_d*_i* - @bond:C!_CM @atom:*_bC!*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:C!_CR @atom:*_bC!*_a*_d*_i* @atom:*_bCR*_a*_d*_i* - @bond:C!_CS @atom:*_bC!*_a*_d*_i* @atom:*_bCS*_a*_d*_i* - @bond:C!_CU @atom:*_bC!*_a*_d*_i* @atom:*_bCU*_a*_d*_i* - @bond:C!_CV @atom:*_bC!*_a*_d*_i* @atom:*_bCV*_a*_d*_i* - @bond:C!_CW @atom:*_bC!*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:C!_C~ @atom:*_bC!*_a*_d*_i* @atom:*_bC~*_a*_d*_i* - @bond:C!_NA @atom:*_bC!*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:C!_NC @atom:*_bC!*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:C!_NE @atom:*_bC!*_a*_d*_i* @atom:*_bNE*_a*_d*_i* - @bond:C+_HC @atom:*_bC+*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:C2_C2 @atom:*_bC2*_a*_d*_i* @atom:*_bC2*_a*_d*_i* - @bond:C2_C3 @atom:*_bC2*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:C2_CA @atom:*_bC2*_a*_d*_i* @atom:*_bCA*_a*_d*_i* - @bond:C2_CC @atom:*_bC2*_a*_d*_i* @atom:*_bCC*_a*_d*_i* - @bond:C2_CD @atom:*_bC2*_a*_d*_i* @atom:*_bCD*_a*_d*_i* - @bond:C2_CH @atom:*_bC2*_a*_d*_i* @atom:*_bCH*_a*_d*_i* - @bond:C2_F~ @atom:*_bC2*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:C2_N2 @atom:*_bC2*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:C2_N3 @atom:*_bC2*_a*_d*_i* @atom:*_bN3*_a*_d*_i* - @bond:C2_NT @atom:*_bC2*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:C2_N~ @atom:*_bC2*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:C2_OH @atom:*_bC2*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:C2_OS @atom:*_bC2*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:C2_SH @atom:*_bC2*_a*_d*_i* @atom:*_bSH*_a*_d*_i* - @bond:C2_S~ @atom:*_bC2*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:C3_C3 @atom:*_bC3*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:C3_CH @atom:*_bC3*_a*_d*_i* @atom:*_bCH*_a*_d*_i* - @bond:C3_CM @atom:*_bC3*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:C3_N2 @atom:*_bC3*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:C3_N3 @atom:*_bC3*_a*_d*_i* @atom:*_bN3*_a*_d*_i* - @bond:C3_NT @atom:*_bC3*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:C3_N~ @atom:*_bC3*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:C3_N§ @atom:*_bC3*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:C3_OH @atom:*_bC3*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:C3_OS @atom:*_bC3*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:C3_SH @atom:*_bC3*_a*_d*_i* @atom:*_bSH*_a*_d*_i* - @bond:C3_S~ @atom:*_bC3*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:C7_C2 @atom:*_bC7*_a*_d*_i* @atom:*_bC2*_a*_d*_i* - @bond:C7_C3 @atom:*_bC7*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:C7_C7 @atom:*_bC7*_a*_d*_i* @atom:*_bC7*_a*_d*_i* - @bond:C7_CH @atom:*_bC7*_a*_d*_i* @atom:*_bCH*_a*_d*_i* - @bond:C7_CT @atom:*_bC7*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:C8_C2 @atom:*_bC8*_a*_d*_i* @atom:*_bC2*_a*_d*_i* - @bond:C8_C3 @atom:*_bC8*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:C8_C7 @atom:*_bC8*_a*_d*_i* @atom:*_bC7*_a*_d*_i* - @bond:C8_C8 @atom:*_bC8*_a*_d*_i* @atom:*_bC8*_a*_d*_i* - @bond:C8_CH @atom:*_bC8*_a*_d*_i* @atom:*_bCH*_a*_d*_i* - @bond:C8_CT @atom:*_bC8*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:C9_C7 @atom:*_bC9*_a*_d*_i* @atom:*_bC7*_a*_d*_i* - @bond:C9_C8 @atom:*_bC9*_a*_d*_i* @atom:*_bC8*_a*_d*_i* - @bond:C9_C9 @atom:*_bC9*_a*_d*_i* @atom:*_bC9*_a*_d*_i* - @bond:C=_C= @atom:*_bC=*_a*_d*_i* @atom:*_bC=*_a*_d*_i* - @bond:C=_CT @atom:*_bC=*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:C=_CZ @atom:*_bC=*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:C=_C~ @atom:*_bC=*_a*_d*_i* @atom:*_bC~*_a*_d*_i* - @bond:C=_HA @atom:*_bC=*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:C=_HC @atom:*_bC=*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:C=_N2 @atom:*_bC=*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:C=_N= @atom:*_bC=*_a*_d*_i* @atom:*_bN=*_a*_d*_i* - @bond:C=_NC @atom:*_bC=*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:C=_N~ @atom:*_bC=*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CA_Br @atom:*_bCA*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CA_C! @atom:*_bCA*_a*_d*_i* @atom:*_bC!*_a*_d*_i* - @bond:CA_C= @atom:*_bCA*_a*_d*_i* @atom:*_bC=*_a*_d*_i* - @bond:CA_CA @atom:*_bCA*_a*_d*_i* @atom:*_bCA*_a*_d*_i* - @bond:CA_CB @atom:*_bCA*_a*_d*_i* @atom:*_bCB*_a*_d*_i* - @bond:CA_CC @atom:*_bCA*_a*_d*_i* @atom:*_bCC*_a*_d*_i* - @bond:CA_CD @atom:*_bCA*_a*_d*_i* @atom:*_bCD*_a*_d*_i* - @bond:CA_CJ @atom:*_bCA*_a*_d*_i* @atom:*_bCJ*_a*_d*_i* - @bond:CA_CM @atom:*_bCA*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:CA_CN @atom:*_bCA*_a*_d*_i* @atom:*_bCN*_a*_d*_i* - @bond:CA_CT @atom:*_bCA*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CA_CW @atom:*_bCA*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:CA_CY @atom:*_bCA*_a*_d*_i* @atom:*_bCY*_a*_d*_i* - @bond:CA_CZ @atom:*_bCA*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:CA_Cl @atom:*_bCA*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CA_C| @atom:*_bCA*_a*_d*_i* @atom:*_bC|*_a*_d*_i* - @bond:CA_F~ @atom:*_bCA*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CA_HA @atom:*_bCA*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CA_I~ @atom:*_bCA*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CA_N2 @atom:*_bCA*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:CA_N3 @atom:*_bCA*_a*_d*_i* @atom:*_bN3*_a*_d*_i* - @bond:CA_NA @atom:*_bCA*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CA_NB @atom:*_bCA*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CA_NC @atom:*_bCA*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:CA_NO @atom:*_bCA*_a*_d*_i* @atom:*_bNO*_a*_d*_i* - @bond:CA_NT @atom:*_bCA*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:CA_NY @atom:*_bCA*_a*_d*_i* @atom:*_bNY*_a*_d*_i* - @bond:CA_NZ @atom:*_bCA*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* - @bond:CA_N~ @atom:*_bCA*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CA_OH @atom:*_bCA*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:CA_OS @atom:*_bCA*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CA_P~ @atom:*_bCA*_a*_d*_i* @atom:*_bP~*_a*_d*_i* - @bond:CA_SH @atom:*_bCA*_a*_d*_i* @atom:*_bSH*_a*_d*_i* - @bond:CA_S~ @atom:*_bCA*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:CB_C! @atom:*_bCB*_a*_d*_i* @atom:*_bC!*_a*_d*_i* - @bond:CB_CB @atom:*_bCB*_a*_d*_i* @atom:*_bCB*_a*_d*_i* - @bond:CB_CD @atom:*_bCB*_a*_d*_i* @atom:*_bCD*_a*_d*_i* - @bond:CB_CN @atom:*_bCB*_a*_d*_i* @atom:*_bCN*_a*_d*_i* - @bond:CB_CT @atom:*_bCB*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CB_CV @atom:*_bCB*_a*_d*_i* @atom:*_bCV*_a*_d*_i* - @bond:CB_NA @atom:*_bCB*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CB_NB @atom:*_bCB*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CB_NC @atom:*_bCB*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:CB_N§ @atom:*_bCB*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CB_OS @atom:*_bCB*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CC_CB @atom:*_bCC*_a*_d*_i* @atom:*_bCB*_a*_d*_i* - @bond:CC_CF @atom:*_bCC*_a*_d*_i* @atom:*_bCF*_a*_d*_i* - @bond:CC_CG @atom:*_bCC*_a*_d*_i* @atom:*_bCG*_a*_d*_i* - @bond:CC_CT @atom:*_bCC*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CC_CV @atom:*_bCC*_a*_d*_i* @atom:*_bCV*_a*_d*_i* - @bond:CC_CW @atom:*_bCC*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:CC_NA @atom:*_bCC*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CC_NB @atom:*_bCC*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CD_CC @atom:*_bCD*_a*_d*_i* @atom:*_bCC*_a*_d*_i* - @bond:CD_CD @atom:*_bCD*_a*_d*_i* @atom:*_bCD*_a*_d*_i* - @bond:CD_CN @atom:*_bCD*_a*_d*_i* @atom:*_bCN*_a*_d*_i* - @bond:CE_NB @atom:*_bCE*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CE_N§ @atom:*_bCE*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CF_CF @atom:*_bCF*_a*_d*_i* @atom:*_bCF*_a*_d*_i* - @bond:CF_F~ @atom:*_bCF*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CF_NB @atom:*_bCF*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CG_NA @atom:*_bCG*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CH_CH @atom:*_bCH*_a*_d*_i* @atom:*_bCH*_a*_d*_i* - @bond:CH_NT @atom:*_bCH*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:CH_N~ @atom:*_bCH*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CH_N§ @atom:*_bCH*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CH_OH @atom:*_bCH*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:CH_OS @atom:*_bCH*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CI_NC @atom:*_bCI*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:CJ_CJ @atom:*_bCJ*_a*_d*_i* @atom:*_bCJ*_a*_d*_i* - @bond:CJ_CM @atom:*_bCJ*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:CJ_N§ @atom:*_bCJ*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CK_H5 @atom:*_bCK*_a*_d*_i* @atom:*_bH5*_a*_d*_i* - @bond:CK_HA @atom:*_bCK*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CK_NA @atom:*_bCK*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CK_NB @atom:*_bCK*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CK_N§ @atom:*_bCK*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CM_Br @atom:*_bCM*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CM_C= @atom:*_bCM*_a*_d*_i* @atom:*_bC=*_a*_d*_i* - @bond:CM_CM @atom:*_bCM*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:CM_CT @atom:*_bCM*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CM_CY @atom:*_bCM*_a*_d*_i* @atom:*_bCY*_a*_d*_i* - @bond:CM_CZ @atom:*_bCM*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:CM_Cl @atom:*_bCM*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CM_F~ @atom:*_bCM*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CM_H4 @atom:*_bCM*_a*_d*_i* @atom:*_bH4*_a*_d*_i* - @bond:CM_HA @atom:*_bCM*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CM_HC @atom:*_bCM*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:CM_I~ @atom:*_bCM*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CM_NA @atom:*_bCM*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CM_NC @atom:*_bCM*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:CM_N~ @atom:*_bCM*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CM_N§ @atom:*_bCM*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CM_OH @atom:*_bCM*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:CM_OS @atom:*_bCM*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CM_S~ @atom:*_bCM*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:CN_NA @atom:*_bCN*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CO_C2 @atom:*_bCO*_a*_d*_i* @atom:*_bC2*_a*_d*_i* - @bond:CO_C3 @atom:*_bCO*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:CO_N§ @atom:*_bCO*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CO_OS @atom:*_bCO*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CP_C! @atom:*_bCP*_a*_d*_i* @atom:*_bC!*_a*_d*_i* - @bond:CP_CS @atom:*_bCP*_a*_d*_i* @atom:*_bCS*_a*_d*_i* - @bond:CP_CT @atom:*_bCP*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CP_HA @atom:*_bCP*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CP_NA @atom:*_bCP*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CP_NB @atom:*_bCP*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CP_NT @atom:*_bCP*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:CP_OH @atom:*_bCP*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:CP_OS @atom:*_bCP*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CP_SA__1 @atom:*_bCP*_a*_d*_i* @atom:*_bSA*_a*_d*_i* - @bond:CP_SA__2 @atom:*_bCP*_a*_d*_i* @atom:*_bSA*_a*_d*_i* - @bond:CP_SH @atom:*_bCP*_a*_d*_i* @atom:*_bSH*_a*_d*_i* - @bond:CP_S~ @atom:*_bCP*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:CQ_H5 @atom:*_bCQ*_a*_d*_i* @atom:*_bH5*_a*_d*_i* - @bond:CQ_HA @atom:*_bCQ*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CQ_N2 @atom:*_bCQ*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:CQ_NC @atom:*_bCQ*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:CQ_N~ @atom:*_bCQ*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CR_Br @atom:*_bCR*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CR_CS @atom:*_bCR*_a*_d*_i* @atom:*_bCS*_a*_d*_i* - @bond:CR_Cl @atom:*_bCR*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CR_F~ @atom:*_bCR*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CR_H5 @atom:*_bCR*_a*_d*_i* @atom:*_bH5*_a*_d*_i* - @bond:CR_HA @atom:*_bCR*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CR_I~ @atom:*_bCR*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CR_N2 @atom:*_bCR*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:CR_NA @atom:*_bCR*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CR_NB @atom:*_bCR*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CR_NC @atom:*_bCR*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:CR_NS @atom:*_bCR*_a*_d*_i* @atom:*_bNS*_a*_d*_i* - @bond:CR_NX @atom:*_bCR*_a*_d*_i* @atom:*_bNX*_a*_d*_i* - @bond:CR_SA @atom:*_bCR*_a*_d*_i* @atom:*_bSA*_a*_d*_i* - @bond:CR_S~ @atom:*_bCR*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:CS_Br @atom:*_bCS*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CS_CB @atom:*_bCS*_a*_d*_i* @atom:*_bCB*_a*_d*_i* - @bond:CS_CS @atom:*_bCS*_a*_d*_i* @atom:*_bCS*_a*_d*_i* - @bond:CS_CT @atom:*_bCS*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CS_CW @atom:*_bCS*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:CS_Cl @atom:*_bCS*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CS_F~ @atom:*_bCS*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CS_HA @atom:*_bCS*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CS_I~ @atom:*_bCS*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CS_NZ @atom:*_bCS*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* - @bond:CT_Br @atom:*_bCT*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CT_C+ @atom:*_bCT*_a*_d*_i* @atom:*_bC+*_a*_d*_i* - @bond:CT_C2 @atom:*_bCT*_a*_d*_i* @atom:*_bC2*_a*_d*_i* - @bond:CT_C3 @atom:*_bCT*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:CT_CO @atom:*_bCT*_a*_d*_i* @atom:*_bCO*_a*_d*_i* - @bond:CT_CT @atom:*_bCT*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CT_CU @atom:*_bCT*_a*_d*_i* @atom:*_bCU*_a*_d*_i* - @bond:CT_CZ @atom:*_bCT*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:CT_Cl @atom:*_bCT*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CT_F~ @atom:*_bCT*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CT_HC @atom:*_bCT*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:CT_I~ @atom:*_bCT*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CT_N2 @atom:*_bCT*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:CT_N3 @atom:*_bCT*_a*_d*_i* @atom:*_bN3*_a*_d*_i* - @bond:CT_NA @atom:*_bCT*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CT_NC @atom:*_bCT*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:CT_NE @atom:*_bCT*_a*_d*_i* @atom:*_bNE*_a*_d*_i* - @bond:CT_NM @atom:*_bCT*_a*_d*_i* @atom:*_bNM*_a*_d*_i* - @bond:CT_NO @atom:*_bCT*_a*_d*_i* @atom:*_bNO*_a*_d*_i* - @bond:CT_NT @atom:*_bCT*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:CT_NY @atom:*_bCT*_a*_d*_i* @atom:*_bNY*_a*_d*_i* - @bond:CT_NZ @atom:*_bCT*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* - @bond:CT_N^ @atom:*_bCT*_a*_d*_i* @atom:*_bN^*_a*_d*_i* - @bond:CT_N~ @atom:*_bCT*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CT_N§ @atom:*_bCT*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:CT_OH @atom:*_bCT*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:CT_OS @atom:*_bCT*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CT_P+ @atom:*_bCT*_a*_d*_i* @atom:*_bP+*_a*_d*_i* - @bond:CT_P~ @atom:*_bCT*_a*_d*_i* @atom:*_bP~*_a*_d*_i* - @bond:CT_SH @atom:*_bCT*_a*_d*_i* @atom:*_bSH*_a*_d*_i* - @bond:CT_S~ @atom:*_bCT*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:CU_Br @atom:*_bCU*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CU_CA @atom:*_bCU*_a*_d*_i* @atom:*_bCA*_a*_d*_i* - @bond:CU_CS @atom:*_bCU*_a*_d*_i* @atom:*_bCS*_a*_d*_i* - @bond:CU_CW @atom:*_bCU*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:CU_CZ @atom:*_bCU*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:CU_Cl @atom:*_bCU*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CU_F~ @atom:*_bCU*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CU_HA @atom:*_bCU*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CU_I~ @atom:*_bCU*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CU_NB @atom:*_bCU*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CU_N~ @atom:*_bCU*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CV_Br @atom:*_bCV*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CV_CT @atom:*_bCV*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CV_CW @atom:*_bCV*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:CV_Cl @atom:*_bCV*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CV_F~ @atom:*_bCV*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CV_H4 @atom:*_bCV*_a*_d*_i* @atom:*_bH4*_a*_d*_i* - @bond:CV_HA @atom:*_bCV*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CV_I~ @atom:*_bCV*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CV_NB @atom:*_bCV*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CW_Br @atom:*_bCW*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CW_C=__1 @atom:*_bCW*_a*_d*_i* @atom:*_bC=*_a*_d*_i* - @bond:CW_C=__2 @atom:*_bCW*_a*_d*_i* @atom:*_bC=*_a*_d*_i* - @bond:CW_CM @atom:*_bCW*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:CW_CT @atom:*_bCW*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CW_CW @atom:*_bCW*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:CW_CY @atom:*_bCW*_a*_d*_i* @atom:*_bCY*_a*_d*_i* - @bond:CW_Cl @atom:*_bCW*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CW_F~ @atom:*_bCW*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CW_H4 @atom:*_bCW*_a*_d*_i* @atom:*_bH4*_a*_d*_i* - @bond:CW_HA @atom:*_bCW*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CW_I~ @atom:*_bCW*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:CW_NA @atom:*_bCW*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CW_NB @atom:*_bCW*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:CW_NT @atom:*_bCW*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:CW_N~ @atom:*_bCW*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CW_OA @atom:*_bCW*_a*_d*_i* @atom:*_bOA*_a*_d*_i* - @bond:CW_OS @atom:*_bCW*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:CW_SA @atom:*_bCW*_a*_d*_i* @atom:*_bSA*_a*_d*_i* - @bond:CW_S~ @atom:*_bCW*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:CX_CT @atom:*_bCX*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CX_CX @atom:*_bCX*_a*_d*_i* @atom:*_bCX*_a*_d*_i* - @bond:CX_HA @atom:*_bCX*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:CX_NA @atom:*_bCX*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:CY_CP @atom:*_bCY*_a*_d*_i* @atom:*_bCP*_a*_d*_i* - @bond:CY_CT @atom:*_bCY*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:CY_CY @atom:*_bCY*_a*_d*_i* @atom:*_bCY*_a*_d*_i* - @bond:CY_CZ @atom:*_bCY*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:CY_HC @atom:*_bCY*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:CY_NT @atom:*_bCY*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:CY_N^ @atom:*_bCY*_a*_d*_i* @atom:*_bN^*_a*_d*_i* - @bond:CY_N~ @atom:*_bCY*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:CY_O^ @atom:*_bCY*_a*_d*_i* @atom:*_bO^*_a*_d*_i* - @bond:CY_S~ @atom:*_bCY*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:CZ_Br @atom:*_bCZ*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:CZ_CZ @atom:*_bCZ*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:CZ_Cl @atom:*_bCZ*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:CZ_F~ @atom:*_bCZ*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:CZ_NZ @atom:*_bCZ*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* - @bond:CZ_S~ @atom:*_bCZ*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:C^_CY @atom:*_bC^*_a*_d*_i* @atom:*_bCY*_a*_d*_i* - @bond:C^_N^ @atom:*_bC^*_a*_d*_i* @atom:*_bN^*_a*_d*_i* - @bond:C^_O~ @atom:*_bC^*_a*_d*_i* @atom:*_bO~*_a*_d*_i* - @bond:C|_C! @atom:*_bC|*_a*_d*_i* @atom:*_bC!*_a*_d*_i* - @bond:C|_C= @atom:*_bC|*_a*_d*_i* @atom:*_bC=*_a*_d*_i* - @bond:C|_CT @atom:*_bC|*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:C|_CZ @atom:*_bC|*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:C|_C| @atom:*_bC|*_a*_d*_i* @atom:*_bC|*_a*_d*_i* - @bond:C|_HA @atom:*_bC|*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:C|_HC @atom:*_bC|*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:C|_NC @atom:*_bC|*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:C~_Br @atom:*_bC~*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:C~_C2 @atom:*_bC~*_a*_d*_i* @atom:*_bC2*_a*_d*_i* - @bond:C~_C3 @atom:*_bC~*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:C~_CA @atom:*_bC~*_a*_d*_i* @atom:*_bCA*_a*_d*_i* - @bond:C~_CB @atom:*_bC~*_a*_d*_i* @atom:*_bCB*_a*_d*_i* - @bond:C~_CD @atom:*_bC~*_a*_d*_i* @atom:*_bCD*_a*_d*_i* - @bond:C~_CH @atom:*_bC~*_a*_d*_i* @atom:*_bCH*_a*_d*_i* - @bond:C~_CJ @atom:*_bC~*_a*_d*_i* @atom:*_bCJ*_a*_d*_i* - @bond:C~_CM @atom:*_bC~*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:C~_CT @atom:*_bC~*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:C~_CV @atom:*_bC~*_a*_d*_i* @atom:*_bCV*_a*_d*_i* - @bond:C~_CW @atom:*_bC~*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:C~_CZ @atom:*_bC~*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:C~_Cl @atom:*_bC~*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:C~_C~ @atom:*_bC~*_a*_d*_i* @atom:*_bC~*_a*_d*_i* - @bond:C~_F~ @atom:*_bC~*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:C~_N= @atom:*_bC~*_a*_d*_i* @atom:*_bN=*_a*_d*_i* - @bond:C~_NA @atom:*_bC~*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:C~_NC @atom:*_bC~*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:C~_NM @atom:*_bC~*_a*_d*_i* @atom:*_bNM*_a*_d*_i* - @bond:C~_NT @atom:*_bC~*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:C~_NZ @atom:*_bC~*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* - @bond:C~_N~ @atom:*_bC~*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:C~_N§ @atom:*_bC~*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:C~_O2 @atom:*_bC~*_a*_d*_i* @atom:*_bO2*_a*_d*_i* - @bond:C~_OH @atom:*_bC~*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:C~_OS @atom:*_bC~*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:C~_O~ @atom:*_bC~*_a*_d*_i* @atom:*_bO~*_a*_d*_i* - @bond:C~_S= @atom:*_bC~*_a*_d*_i* @atom:*_bS=*_a*_d*_i* - @bond:C°_CM @atom:*_bC°*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:C°_O~ @atom:*_bC°*_a*_d*_i* @atom:*_bO~*_a*_d*_i* - @bond:D3_D3 @atom:*_bD3*_a*_d*_i* @atom:*_bD3*_a*_d*_i* - @bond:DM_Br @atom:*_bDM*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:DM_CA @atom:*_bDM*_a*_d*_i* @atom:*_bCA*_a*_d*_i* - @bond:DM_CM @atom:*_bDM*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:DM_CT @atom:*_bDM*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:DM_CZ @atom:*_bDM*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:DM_Cl @atom:*_bDM*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:DM_D3 @atom:*_bDM*_a*_d*_i* @atom:*_bD3*_a*_d*_i* - @bond:DM_DM @atom:*_bDM*_a*_d*_i* @atom:*_bDM*_a*_d*_i* - @bond:DM_F~ @atom:*_bDM*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:DM_HA @atom:*_bDM*_a*_d*_i* @atom:*_bHA*_a*_d*_i* - @bond:DM_HC @atom:*_bDM*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:DM_HO @atom:*_bDM*_a*_d*_i* @atom:*_bHO*_a*_d*_i* - @bond:DM_HS @atom:*_bDM*_a*_d*_i* @atom:*_bHS*_a*_d*_i* - @bond:DM_H~ @atom:*_bDM*_a*_d*_i* @atom:*_bH~*_a*_d*_i* - @bond:DM_I~ @atom:*_bDM*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:DM_N3 @atom:*_bDM*_a*_d*_i* @atom:*_bN3*_a*_d*_i* - @bond:DM_NB @atom:*_bDM*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:DM_NC @atom:*_bDM*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:DM_NT @atom:*_bDM*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:DM_N~ @atom:*_bDM*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:DM_OH @atom:*_bDM*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:DM_ON @atom:*_bDM*_a*_d*_i* @atom:*_bON*_a*_d*_i* - @bond:DM_OS @atom:*_bDM*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:DM_OY @atom:*_bDM*_a*_d*_i* @atom:*_bOY*_a*_d*_i* - @bond:DM_O~ @atom:*_bDM*_a*_d*_i* @atom:*_bO~*_a*_d*_i* - @bond:DM_SZ @atom:*_bDM*_a*_d*_i* @atom:*_bSZ*_a*_d*_i* - @bond:DM_S~ @atom:*_bDM*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:H2_N2 @atom:*_bH2*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:H2_N~ @atom:*_bH2*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:H3_N2 @atom:*_bH3*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:H3_N3 @atom:*_bH3*_a*_d*_i* @atom:*_bN3*_a*_d*_i* - @bond:HC_CO @atom:*_bHC*_a*_d*_i* @atom:*_bCO*_a*_d*_i* - @bond:HC_CZ @atom:*_bHC*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* - @bond:HC_C~ @atom:*_bHC*_a*_d*_i* @atom:*_bC~*_a*_d*_i* - @bond:HC_HC @atom:*_bHC*_a*_d*_i* @atom:*_bHC*_a*_d*_i* - @bond:HO_OH @atom:*_bHO*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:HO_OS @atom:*_bHO*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:HS_SH @atom:*_bHS*_a*_d*_i* @atom:*_bSH*_a*_d*_i* - @bond:H~_N2 @atom:*_bH~*_a*_d*_i* @atom:*_bN2*_a*_d*_i* - @bond:H~_N3 @atom:*_bH~*_a*_d*_i* @atom:*_bN3*_a*_d*_i* - @bond:H~_NA @atom:*_bH~*_a*_d*_i* @atom:*_bNA*_a*_d*_i* - @bond:H~_NT @atom:*_bH~*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:H~_N~ @atom:*_bH~*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:H~_N§ @atom:*_bH~*_a*_d*_i* @atom:*_bN§*_a*_d*_i* - @bond:NA_NB @atom:*_bNA*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:NB_NB @atom:*_bNB*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:NB_SA @atom:*_bNB*_a*_d*_i* @atom:*_bSA*_a*_d*_i* - @bond:NB_S~ @atom:*_bNB*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:NC_H~ @atom:*_bNC*_a*_d*_i* @atom:*_bH~*_a*_d*_i* - @bond:NC_NC @atom:*_bNC*_a*_d*_i* @atom:*_bNC*_a*_d*_i* - @bond:NC_NZ @atom:*_bNC*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* - @bond:NC_ON @atom:*_bNC*_a*_d*_i* @atom:*_bON*_a*_d*_i* - @bond:NE_C~ @atom:*_bNE*_a*_d*_i* @atom:*_bC~*_a*_d*_i* - @bond:NE_H~ @atom:*_bNE*_a*_d*_i* @atom:*_bH~*_a*_d*_i* - @bond:NO_ON @atom:*_bNO*_a*_d*_i* @atom:*_bON*_a*_d*_i* - @bond:NS_CT @atom:*_bNS*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:NS_CW @atom:*_bNS*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:NT_NT @atom:*_bNT*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:NT_OH @atom:*_bNT*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:NT_OS @atom:*_bNT*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:NX_C! @atom:*_bNX*_a*_d*_i* @atom:*_bC!*_a*_d*_i* - @bond:NX_CW @atom:*_bNX*_a*_d*_i* @atom:*_bCW*_a*_d*_i* - @bond:NX_NB @atom:*_bNX*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:NY_H~ @atom:*_bNY*_a*_d*_i* @atom:*_bH~*_a*_d*_i* - @bond:NZ_NZ @atom:*_bNZ*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* - @bond:N~_OH @atom:*_bN~*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:N~_ON @atom:*_bN~*_a*_d*_i* @atom:*_bON*_a*_d*_i* - @bond:N~_OS @atom:*_bN~*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:N~_S~ @atom:*_bN~*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:O2_P~ @atom:*_bO2*_a*_d*_i* @atom:*_bP~*_a*_d*_i* - @bond:OA_CR @atom:*_bOA*_a*_d*_i* @atom:*_bCR*_a*_d*_i* - @bond:OA_NB @atom:*_bOA*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:OH_CO @atom:*_bOH*_a*_d*_i* @atom:*_bCO*_a*_d*_i* - @bond:OH_P~ @atom:*_bOH*_a*_d*_i* @atom:*_bP~*_a*_d*_i* - @bond:OS_CR @atom:*_bOS*_a*_d*_i* @atom:*_bCR*_a*_d*_i* - @bond:OS_Cl @atom:*_bOS*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:OS_NB @atom:*_bOS*_a*_d*_i* @atom:*_bNB*_a*_d*_i* - @bond:OS_OH @atom:*_bOS*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:OS_OS @atom:*_bOS*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:OS_P~ @atom:*_bOS*_a*_d*_i* @atom:*_bP~*_a*_d*_i* - @bond:O~_P~ @atom:*_bO~*_a*_d*_i* @atom:*_bP~*_a*_d*_i* - @bond:SY_C3 @atom:*_bSY*_a*_d*_i* @atom:*_bC3*_a*_d*_i* - @bond:SY_C8 @atom:*_bSY*_a*_d*_i* @atom:*_bC8*_a*_d*_i* - @bond:SY_CA @atom:*_bSY*_a*_d*_i* @atom:*_bCA*_a*_d*_i* - @bond:SY_CM @atom:*_bSY*_a*_d*_i* @atom:*_bCM*_a*_d*_i* - @bond:SY_CT @atom:*_bSY*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:SY_F~ @atom:*_bSY*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:SY_NT @atom:*_bSY*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:SY_N~ @atom:*_bSY*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:SY_OH @atom:*_bSY*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:SY_OS @atom:*_bSY*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:SY_OY @atom:*_bSY*_a*_d*_i* @atom:*_bOY*_a*_d*_i* - @bond:SZ_CT @atom:*_bSZ*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:SZ_OY @atom:*_bSZ*_a*_d*_i* @atom:*_bOY*_a*_d*_i* - @bond:Si_Br @atom:*_bSi*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:Si_CA @atom:*_bSi*_a*_d*_i* @atom:*_bCA*_a*_d*_i* - @bond:Si_CT @atom:*_bSi*_a*_d*_i* @atom:*_bCT*_a*_d*_i* - @bond:Si_Cl @atom:*_bSi*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:Si_F~ @atom:*_bSi*_a*_d*_i* @atom:*_bF~*_a*_d*_i* - @bond:Si_H~ @atom:*_bSi*_a*_d*_i* @atom:*_bH~*_a*_d*_i* - @bond:Si_I~ @atom:*_bSi*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:Si_NT @atom:*_bSi*_a*_d*_i* @atom:*_bNT*_a*_d*_i* - @bond:Si_OH @atom:*_bSi*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:Si_OS @atom:*_bSi*_a*_d*_i* @atom:*_bOS*_a*_d*_i* - @bond:Si_P~ @atom:*_bSi*_a*_d*_i* @atom:*_bP~*_a*_d*_i* - @bond:Si_Si @atom:*_bSi*_a*_d*_i* @atom:*_bSi*_a*_d*_i* - @bond:Si_S~ @atom:*_bSi*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:S~_S~ @atom:*_bS~*_a*_d*_i* @atom:*_bS~*_a*_d*_i* - @bond:U~_OU @atom:*_bU~*_a*_d*_i* @atom:*_bOU*_a*_d*_i* - @bond:XB_Br @atom:*_bXB*_a*_d*_i* @atom:*_bBr*_a*_d*_i* - @bond:XC_Cl @atom:*_bXC*_a*_d*_i* @atom:*_bCl*_a*_d*_i* - @bond:XI_I~ @atom:*_bXI*_a*_d*_i* @atom:*_bI~*_a*_d*_i* - @bond:Zn_N~ @atom:*_bZn*_a*_d*_i* @atom:*_bN~*_a*_d*_i* - @bond:Zn_OH @atom:*_bZn*_a*_d*_i* @atom:*_bOH*_a*_d*_i* - @bond:tipO_tipH @atom:*_btipO*_a*_d*_i* @atom:*_btipH*_a*_d*_i* - @bond:spcO_spcH @atom:*_bspcO*_a*_d*_i* @atom:*_bspcH*_a*_d*_i* - @bond:opcO_opcH @atom:*_bopcO*_a*_d*_i* @atom:*_bopcH*_a*_d*_i* - } # (end of bonds by type) - - - # ------- Angle Interactions: ------- - # https://docs.lammps.org/angle_harmonic.html - # Syntax: - # angle_coeff AngleTypeName parameters... - - - write_once("In Settings") { - angle_coeff @angle:C£_C2_CH 63.0 115.6 # TRP(OL) - angle_coeff @angle:C£_CB_CA 85. 134.9 # TRP(OL) - angle_coeff @angle:C£_CB_CC 85. 108.8 # TRP(OL) - angle_coeff @angle:C£_CB_CD 85. 134.9 # TRP(OL) - angle_coeff @angle:C£_CB_CN 85. 108.8 # TRP(OL) - angle_coeff @angle:C£_CC_NA 70. 108.7 # TRP(OL) - angle_coeff @angle:C£_CG_NA 70. 108.7 # TRP(OL) - angle_coeff @angle:C£_CT_CT 63.0 115.6 # TRP(OL) - angle_coeff @angle:C£_CT_HC 35. 109.5 # - angle_coeff @angle:C2_C£_CB 70. 128.6 # TRP(OL) - angle_coeff @angle:C2_C£_CC 70. 125. # TRP(OL) - angle_coeff @angle:C2_C£_CG 70. 125. # TRP(OL) - angle_coeff @angle:C2_C£_CW 70. 125. # TRP(OL) - angle_coeff @angle:CB_C£_CG 85. 106.4 # TRP(OL) - angle_coeff @angle:CB_C£_CT 70. 128.6 # TRP(OL) - angle_coeff @angle:CB_C£_CW 85. 106.4 # TRP(OL) - angle_coeff @angle:CT_C£_CW 70. 125. # TRP(OL) - angle_coeff @angle:HC_C£_CB 35. 126.8 # - angle_coeff @angle:HC_C£_CW 35. 126.8 # - angle_coeff @angle:Br_CM_HC 60. 114.0 # wlj - angle_coeff @angle:Br_CT_Br 78. 111.7 # wlj - angle_coeff @angle:Br_Si_CT 35. 110.5 # wlj - angle_coeff @angle:B~_OS_CT 92.6 108.6 # wlj - temp borate B3LYP - angle_coeff @angle:C!_C!_NA 63. 116.6 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C!_C!_NC 70. 120.0 # wlj 11/28/17 - angle_coeff @angle:C!_C=_C= 70. 118.1 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C!_C=_HA 35. 120.0 # wlj - angle_coeff @angle:C!_CA_C! 63. 120. # wlj - angle_coeff @angle:C!_CA_HA 35. 120. # wlj - angle_coeff @angle:C!_CA_NC 70. 124.0 # wlj " " " " - angle_coeff @angle:C!_CA_OH 70. 120. # MKD synonym for CA-CA-OH - angle_coeff @angle:C!_CB_CB 85. 117.3 # ADE - angle_coeff @angle:C!_CR_NA 70. 123.1 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C!_CR_NB 70. 125.2 # MKD MP2(full)/6-311G(d,p) changed from 130.0 - angle_coeff @angle:C!_CR_OS 70. 122.0 # wlj 12/06 - angle_coeff @angle:C!_CV_NB 35. 121.7 # wlj 6/13 - angle_coeff @angle:C!_CW_NA 70. 121.6 # wlj - angle_coeff @angle:C!_CW_NS 70. 121.6 # MKD synonym for C!-CW-NA - angle_coeff @angle:C!_CW_OS 70. 117.3 # MKD MP2(full)/6-311G(d,p) changed from 121.6 - angle_coeff @angle:C!_NA_CW 63. 125.2 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C!_NA_H~ 35. 118.0 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C!_NA_NB 63. 119.9 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C!_NC_DM 5.0 120.0 # wlj 8/07 - angle_coeff @angle:C!_NC_NC 70. 117.0 # MKD synonym for CA-NC-NC - angle_coeff @angle:C!_NE_C~ 63. 124.0 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:C!_NX_NB 63. 119.9 # MKD synonym for C!-NA-NB - angle_coeff @angle:C!_N~_S~ 70. 117. # wlj - angle_coeff @angle:C2_C2_C2 63.0 112.4 # PRO,LYS - angle_coeff @angle:C2_C2_C3 63.0 112.4 # alkanes - angle_coeff @angle:C2_C2_CA 63.0 112.4 # from C2-C2-C3 alkanes for SKF8 - angle_coeff @angle:C2_C2_CH 63.0 112.4 # MET - angle_coeff @angle:C2_C2_CO 63.0 112.4 # " - angle_coeff @angle:C2_C2_F~ 50. 109.5 # - angle_coeff @angle:C2_C2_N2 80.0 111.2 # ARG JCP 76, 1439 - angle_coeff @angle:C2_C2_N3 80.0 111.2 # LYS(OL) JCP 76, 1439 - angle_coeff @angle:C2_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:C2_C2_N~ 80.0 111.2 # PRO JCP 76, 1439 - angle_coeff @angle:C2_C2_OH 80.0 109.5 # alcohols - angle_coeff @angle:C2_C2_OS 80.0 109.5 # THF fit - angle_coeff @angle:C2_C2_S~ 50. 114.7 # MET SCHERAGA JPC 79,1428 - angle_coeff @angle:C2_C7_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C2_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C2_C8_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C2_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C2_C8_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C2_CA_CA 70. 120. # PHE(OL) - angle_coeff @angle:C2_CA_CB 70. 128.6 # TRP(OL) - angle_coeff @angle:C2_CA_CD 70. 120. # PHE(OL) - angle_coeff @angle:C2_CC_CF 70. 131.9 # HIS(OL) - angle_coeff @angle:C2_CC_CG 70. 129.05 # HIS(OL) - angle_coeff @angle:C2_CC_CV 70. 131.9 # HIS(OL) - angle_coeff @angle:C2_CC_CW 70. 129.05 # HIS(OL) - angle_coeff @angle:C2_CC_NA 70. 122.2 # HIS(OL) - angle_coeff @angle:C2_CC_NB 70. 121.05 # HIS(OL) - angle_coeff @angle:C2_CD_CD 70. 120. # PHE(OL) - angle_coeff @angle:C2_CH_C2 63.0 112.4 # alkanes - angle_coeff @angle:C2_CH_C3 63.0 112.4 # alkanes - angle_coeff @angle:C2_CH_CA 63.0 112.4 # from C2-CH-C3 alkanes for SKF8 - angle_coeff @angle:C2_CH_CH 63.0 111.5 # SUG,ILE - angle_coeff @angle:C2_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:C2_CH_N~ 80.0 109.7 # ALA JACS 94, 2657 - angle_coeff @angle:C2_CH_N§ 80.0 109.5 # SUG - angle_coeff @angle:C2_CH_OH 80.0 109.5 # alcohols - angle_coeff @angle:C2_CH_OS 80.0 109.5 # SUG - angle_coeff @angle:C2_CO_OS 80.0 109.5 # " - angle_coeff @angle:C2_CS_CC 70. 125. # - angle_coeff @angle:C2_CS_CG 70. 125. # - angle_coeff @angle:C2_CS_CW 70. 125. # - angle_coeff @angle:C2_CT_C2 40. 109.5 # - angle_coeff @angle:C2_CT_C3 40. 109.5 # - angle_coeff @angle:C2_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:C2_C~_N~ 70. 116.6 # GLY GELIN - angle_coeff @angle:C2_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 - angle_coeff @angle:C2_C~_O~ 80. 120.4 # ASN(OL) GELIN - angle_coeff @angle:C2_N2_CA 50. 123.2 # ARG(OL) - angle_coeff @angle:C2_N2_H2 35. 118.4 # ARG(OL) - angle_coeff @angle:C2_N2_H3 35. 118.4 # ARG(OL) - angle_coeff @angle:C2_N3_H3 35. 109.5 # LYS - angle_coeff @angle:C2_NT_C2 51.8 107.2 # " - angle_coeff @angle:C2_NT_C3 51.8 107.2 # " - angle_coeff @angle:C2_NT_H~ 43.2 108.1 # wlj MM3 based - angle_coeff @angle:C2_N~_C3 50. 121.9 # - angle_coeff @angle:C2_N~_CH 50. 118. # PRO(OL) DETAR JACS 99,1232 - angle_coeff @angle:C2_N~_H~ 38. 118.4 # AA(OL) - angle_coeff @angle:C2_OH_HO 55.0 108.5 # SUG,SER(OL,mod) - angle_coeff @angle:C2_OS_C2 100.0 111.8 # DME based - angle_coeff @angle:C2_OS_C3 100.0 111.8 # DME based - angle_coeff @angle:C2_OS_CO 100.0 113.0 # " - angle_coeff @angle:C2_OS_HO 55.0 108.5 # SUG - angle_coeff @angle:C2_OS_P~ 100.0 120.5 # SUG(OL) - angle_coeff @angle:C2_SH_HS 44. 96.0 # CYS(OL) - angle_coeff @angle:C2_SH_LP 150. 96.7 # - angle_coeff @angle:C2_S~_C3 62. 98.9 # MET(OL) - angle_coeff @angle:C2_S~_LP 150. 96.7 # - angle_coeff @angle:C2_S~_S~ 68. 103.7 # CYX(OL) SCHERAGA JPC 79,1428 - angle_coeff @angle:C3_C2_C3 63.0 112.4 # alkanes - angle_coeff @angle:C3_C2_CH 63.0 112.4 # ILE - angle_coeff @angle:C3_C2_CO 63.0 112.4 # " - angle_coeff @angle:C3_C2_CT 63.0 112.4 # from C3-C2-CH ILE, alkanes for SKF8 - angle_coeff @angle:C3_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:C3_C2_OH 80.0 109.5 # alcohols - angle_coeff @angle:C3_C2_OS 80.0 109.5 # MEE - angle_coeff @angle:C3_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C3_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C3_CH_C3 63.0 111.5 # VAL - angle_coeff @angle:C3_CH_CH 63.0 111.5 # ILE - angle_coeff @angle:C3_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:C3_CH_N~ 80. 109.5 # ** - angle_coeff @angle:C3_CH_OH 80.0 109.5 # THR - angle_coeff @angle:C3_CH_OS 80.0 109.5 # wlj - guess - angle_coeff @angle:C3_CM_CJ 85. 119.7 # THY - angle_coeff @angle:C3_CO_C3 40.0 109.5 # " - angle_coeff @angle:C3_CO_OS 80.0 109.5 # " - angle_coeff @angle:C3_CT_C3 40. 109.5 # - angle_coeff @angle:C3_CT_C~ 63. 109.5 # from CA-CT-CT - angle_coeff @angle:C3_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:C3_C~_N~ 70. 116.6 # ACET(OL) BENEDETTI - angle_coeff @angle:C3_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 - angle_coeff @angle:C3_C~_O~ 80. 120.4 # ACET(OL) - angle_coeff @angle:C3_N2_CA 50. 123.2 # ARG(OL) - angle_coeff @angle:C3_N2_H2 35. 118.4 # ARG(OL) - angle_coeff @angle:C3_N3_H3 35. 109.5 # - angle_coeff @angle:C3_NT_C3 51.8 107.2 # " - angle_coeff @angle:C3_NT_H~ 43.2 108.1 # wlj MM3 based - angle_coeff @angle:C3_N~_H~ 38. 118.4 # - angle_coeff @angle:C3_N§_CB 70. 125.8 # 9 methylated guan,aden - angle_coeff @angle:C3_N§_CE 70. 128.8 # Methylated purines - angle_coeff @angle:C3_N§_CK 70. 128.8 # - angle_coeff @angle:C3_OH_HO 55.0 108.5 # SUG,SER(OL,mod) - angle_coeff @angle:C3_OS_CO 100.0 113.0 # " - angle_coeff @angle:C3_OS_P~ 100.0 120.5 # DMPhos based - angle_coeff @angle:C3_SH_HS 44. 96.0 # CYS(OL) - angle_coeff @angle:C3_SH_LP 150. 96.7 # - angle_coeff @angle:C3_S~_LP 150. 96.7 # - angle_coeff @angle:C3_S~_S~ 68. 103.7 # CYX(OL) SCHERAGA JPC 79,1428 - angle_coeff @angle:C7_C7_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C7_C7_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C7_C7_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C7_C7_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C7_C7_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C7_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C7_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C7_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C7_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C7_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C7_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C8_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C8_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C8_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C8_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C8_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_C8_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C8_SY_C3 62. 98.9 # - angle_coeff @angle:C9_C7_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C7_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C7_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C7_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C7_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C7_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C8_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C8_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C8_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C8_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C8_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C8_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:C9_C8_SY 70. 118. # - angle_coeff @angle:C=_C!_C! 63. 123.9 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C=_C!_CR 63. 126.0 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C=_C!_CS 63. 124.2 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C=_C!_CW 63. 124.7 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C=_C!_NA 70. 119.6 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C=_C!_NX 63. 123.8 # MKD MP2(full)/6-311G(d,p) - new - external NA connected to pyridone - angle_coeff @angle:C=_C=_CT 70. 124.0 # wlj - angle_coeff @angle:C=_C=_HA 35. 120.0 # wlj - angle_coeff @angle:C=_C=_HC 35. 120.0 # wlj - angle_coeff @angle:C=_CA_NC 70. 121.5 # - angle_coeff @angle:C=_CM_CM 85. 117.0 # - angle_coeff @angle:C=_CM_C~ 85. 121.7 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C=_CM_HA 35. 120.0 # wlj - angle_coeff @angle:C=_CM_HC 35. 120.0 # wlj - angle_coeff @angle:C=_CM_OH 70. 123. # wlj - angle_coeff @angle:C=_CM_OS 70. 123. # wlj - angle_coeff @angle:C=_CT_HC 35. 109.5 # wlj - angle_coeff @angle:C=_CZ_CZ 160. 180. # wlj - angle_coeff @angle:C=_CZ_NZ 150. 180. # wlj - angle_coeff @angle:C=_C|_CT 70. 124.0 # wlj - angle_coeff @angle:C=_C|_HC 35. 120.0 # wlj - angle_coeff @angle:C=_C~_CT 70. 116. # wlj - angle_coeff @angle:C=_C~_HC 80. 116. # wlj - angle_coeff @angle:C=_C~_O~ 80. 124. # wlj - angle_coeff @angle:C=_N~_H~ 35. 119.8 # wlj - angle_coeff @angle:CA_Br_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CA_Br_XB 200. 180.0 # wlj 9/11 halogen bonding - angle_coeff @angle:CA_C!_C! 63. 120. # wlj - angle_coeff @angle:CA_C!_CA 63. 120. # wlj - angle_coeff @angle:CA_C!_CB 63. 120. # wlj - angle_coeff @angle:CA_C!_CR 63. 120. # wlj - angle_coeff @angle:CA_C!_CS 63. 120. # wlj - angle_coeff @angle:CA_C!_CU 63. 120. # wlj - angle_coeff @angle:CA_C!_CV 63. 120. # wlj - angle_coeff @angle:CA_C!_CW 63. 120. # wlj - angle_coeff @angle:CA_C!_NC 70. 124.0 # wlj " " " " - angle_coeff @angle:CA_C!_NE 63. 120.0 # MKD - angle_coeff @angle:CA_C2_CH 63. 114. # PHE(OL) SCH JPC 79,2379 - angle_coeff @angle:CA_C=_CM 85. 117.0 # - angle_coeff @angle:CA_C=_HC 35. 123.3 # - angle_coeff @angle:CA_CA_Br 75. 120.0 # wlj - angle_coeff @angle:CA_CA_C! 63. 120. # wlj - angle_coeff @angle:CA_CA_C= 70. 124. # wlj - angle_coeff @angle:CA_CA_CA 63. 120. # PHE(OL) - angle_coeff @angle:CA_CA_CB 63. 120. # wlj - angle_coeff @angle:CA_CA_CC 85. 120. # Added DSM (from CA-CA-CA) - angle_coeff @angle:CA_CA_CM 70. 124. # wlj/mp - angle_coeff @angle:CA_CA_CN 85. 120. # TRP(OL) - angle_coeff @angle:CA_CA_CT 70. 120. # PHE(OL) - angle_coeff @angle:CA_CA_CW 70. 107.4 # wlj 1/97 based on pyrrole - angle_coeff @angle:CA_CA_CY 70. 120.7 # " - angle_coeff @angle:CA_CA_CZ 70. 120. # wlj - angle_coeff @angle:CA_CA_Cl 75. 120.0 # wlj - angle_coeff @angle:CA_CA_C| 70. 124. # wlj/mp - angle_coeff @angle:CA_CA_DM 10.0 90. # dummy - angle_coeff @angle:CA_CA_F~ 80. 120.0 # wlj - angle_coeff @angle:CA_CA_HA 35. 120. # - angle_coeff @angle:CA_CA_I~ 75. 120.0 # wlj - angle_coeff @angle:CA_CA_N2 70. 120.1 # wlj - angle_coeff @angle:CA_CA_N3 70. 120. # wlj anilinium - angle_coeff @angle:CA_CA_NA 70. 108.7 # TRP(OL) - angle_coeff @angle:CA_CA_NB 70. 108.7 # Added DSM (from CA-CA-NA) - angle_coeff @angle:CA_CA_NC 70. 124.0 # wlj " " " " - angle_coeff @angle:CA_CA_NO 85. 120.0 # wlj nitro - angle_coeff @angle:CA_CA_NT 70. 120. # wlj/rr anilines - angle_coeff @angle:CA_CA_NZ 80. 120. # wlj 10/04 " - angle_coeff @angle:CA_CA_N~ 70. 120.0 # Added DSM (from CA-CA-NA) - angle_coeff @angle:CA_CA_OH 70. 120. # - angle_coeff @angle:CA_CA_OS 70. 120. # wlj - angle_coeff @angle:CA_CA_SH 70. 120. # wlj - angle_coeff @angle:CA_CA_Si 45. 121.0 # wlj - angle_coeff @angle:CA_CB_CA 85. 134.9 # TRP(OL) - angle_coeff @angle:CA_CB_CB 85. 117.3 # ADE - angle_coeff @angle:CA_CB_CC 85. 108.8 # TRP(OL) - angle_coeff @angle:CA_CB_CN 85. 116.2 # TRP - angle_coeff @angle:CA_CB_CT 70. 120. # Added DSM (from CA-CA-CT) - angle_coeff @angle:CA_CB_NB 70. 132.4 # ADE - angle_coeff @angle:CA_CB_NC 70. 118.4 # wlj 7/14 - angle_coeff @angle:CA_CC_NA 70. 132.8 # TRP(OL) - angle_coeff @angle:CA_CD_CD 85. 120. # PHE - angle_coeff @angle:CA_CF_F~ 50. 109.5 # wlj - angle_coeff @angle:CA_CH_OS 80.0 109.5 # SUG from AMBER/BOSS for SKF8 - angle_coeff @angle:CA_CJ_CJ 85. 117.0 # CYT - angle_coeff @angle:CA_CM_CM 85. 117.0 # - angle_coeff @angle:CA_CM_CT 85. 119.7 # wlj/mp - angle_coeff @angle:CA_CM_HC 35. 123.3 # - angle_coeff @angle:CA_CN_CB 85. 122.7 # TRP - angle_coeff @angle:CA_CN_NA 70. 132.8 # TRP(OL) - angle_coeff @angle:CA_CT_Br 69. 110.0 # wlj - angle_coeff @angle:CA_CT_C2 63.0 114.0 # " - angle_coeff @angle:CA_CT_CA 40.0 109.5 # " - angle_coeff @angle:CA_CT_CT 63. 114. # PHE(OL) SCH JPC 79,2379 - angle_coeff @angle:CA_CT_C~ 63.0 112.0 # wlj - angle_coeff @angle:CA_CT_F~ 50. 109.5 # wlj - angle_coeff @angle:CA_CT_HC 35. 109.5 # - angle_coeff @angle:CA_CT_NA 80.0 111.2 # wlj - angle_coeff @angle:CA_CT_NT 80.0 111.2 # wlj - angle_coeff @angle:CA_CT_N~ 80.0 111.2 # MKD parameter taken from CA-CT-NT - angle_coeff @angle:CA_CT_OH 50. 109.5 # wlj - angle_coeff @angle:CA_CT_OS 50. 109.5 # - angle_coeff @angle:CA_CT_P~ 43. 109.5 # " - angle_coeff @angle:CA_CT_S~ 50. 114.7 # wlj - angle_coeff @angle:CA_CU_HA 35. 128.6 # " - angle_coeff @angle:CA_CV_CB 70. 116.0 # wlj 6/14 ai - angle_coeff @angle:CA_CV_NB 70. 111.0 # wlj - angle_coeff @angle:CA_CW_NA 70. 121.6 # wlj - angle_coeff @angle:CA_CY_O^ 37.5 114.0 # " - angle_coeff @angle:CA_CZ_CZ 160. 180. # wlj - angle_coeff @angle:CA_CZ_NZ 150. 180. # wlj - angle_coeff @angle:CA_Cl_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CA_Cl_XC 200. 180.0 # wlj 9/11 - angle_coeff @angle:CA_C|_C| 85. 117.0 # - angle_coeff @angle:CA_C|_HC 35. 123.3 # - angle_coeff @angle:CA_C~_CA 85. 120. # TYR(OL) GELIN - angle_coeff @angle:CA_C~_HC 35. 115.0 # wlj - angle_coeff @angle:CA_C~_N~ 70. 115.5 # wlj 8/97 benzamide - angle_coeff @angle:CA_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 - angle_coeff @angle:CA_C~_OH 70. 120. # TYR(OL) GELIN - angle_coeff @angle:CA_C~_O~ 80. 120.4 # wlj - angle_coeff @angle:CA_F~_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CA_I~_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CA_I~_XI 200. 180.0 # wlj 9/11 - angle_coeff @angle:CA_N2_CA 50. 121.9 # wlj - angle_coeff @angle:CA_N2_CT 50. 123.2 # ARG(OL) - angle_coeff @angle:CA_N2_H2 35. 120. # ADE,CYT,GUA,ARG - angle_coeff @angle:CA_N2_H3 35. 120. # ADE,CYT,GUA,ARG - angle_coeff @angle:CA_N2_H~ 35. 120. # ARG(OL) - angle_coeff @angle:CA_N3_CT 55. 114.0 # wlj - angle_coeff @angle:CA_N3_H3 35. 109.5 # wlj anilinium - angle_coeff @angle:CA_NA_CA 70. 125.2 # Added DSM (from C -NA-CA) - angle_coeff @angle:CA_NA_CC 70. 111.6 # TRP(OL) - angle_coeff @angle:CA_NA_CK 70. 109.8 # wlj - angle_coeff @angle:CA_NA_H~ 35. 118.0 # GUA - angle_coeff @angle:CA_NB_CA 70. 125.2 # Added DSM (from C -NA-CA) - angle_coeff @angle:CA_NC_C! 70. 117.0 # wlj " " " " - angle_coeff @angle:CA_NC_CA 70. 117.0 # wlj " " " " - angle_coeff @angle:CA_NC_CB 70. 112.2 # GUA - angle_coeff @angle:CA_NC_CI 70. 118.6 # ADE - angle_coeff @angle:CA_NC_CQ 70. 118.6 # - angle_coeff @angle:CA_NC_CT 50. 118. # wlj - angle_coeff @angle:CA_NC_DM 5.0 120.0 # wlj 8/07 - angle_coeff @angle:CA_NC_H~ 35. 113.0 # jtr: neutral ARG - angle_coeff @angle:CA_NC_NC 70. 117.0 # wlj pyridazine - angle_coeff @angle:CA_NO_ON 80. 117.5 # wlj nitro - angle_coeff @angle:CA_NT_CA 50.0 116.0 # wlj anilines 9/06 - angle_coeff @angle:CA_NT_CT 50.0 116.0 # wlj anilines 9/06 - angle_coeff @angle:CA_NT_CY 50. 109.5 # nev, copy from CA-NT-CT rcr HIVRT - angle_coeff @angle:CA_NT_C~ 63.0 112.0 # nev, copy from CA-CT-C rcr HIVRT - angle_coeff @angle:CA_NT_DM 10.0 109.5 # wlj - angle_coeff @angle:CA_NT_H~ 35.0 116.0 # wlj anilines 9/06 - angle_coeff @angle:CA_NT_SY 50.0 108.6 # nev, copy from CT-CT-SY rcr HIVRT - angle_coeff @angle:CA_NY_CT 50. 120.5 # jtr: neutral ARG - angle_coeff @angle:CA_NY_H~ 50. 112.5 # jtr: neutral ARG - angle_coeff @angle:CA_NZ_CZ 170. 180. # wlj 10/04 " - angle_coeff @angle:CA_N~_CA 70. 118.0 # wlj pyridine N-oxide - angle_coeff @angle:CA_N~_CS 70. 118.0 # wlj - angle_coeff @angle:CA_N~_CT 50. 118. # wlj - angle_coeff @angle:CA_N~_CU 70. 118.0 # wlj - angle_coeff @angle:CA_N~_CW 70. 118.0 # wlj - angle_coeff @angle:CA_N~_H~ 35. 119.8 # Added DSM (from C -N -H) - angle_coeff @angle:CA_N~_ON 70. 121.0 # wlj " " " " - angle_coeff @angle:CA_OH_DM 10.0 109.47 # wlj - angle_coeff @angle:CA_OH_HO 35. 113.0 # - angle_coeff @angle:CA_OS_C2 100.0 111.8 # AMBER(MMOD) 9/9/91 - angle_coeff @angle:CA_OS_CA 75. 116.3 # MKD MP2(full)/6-311G(d,p) - biaryl ethers, changed from 111.0 - angle_coeff @angle:CA_OS_DM 10.0 109.47 # wlj - angle_coeff @angle:CA_OS_P~ 100.0 120.5 # mll - angle_coeff @angle:CA_OS_SY 62.0 123.0 # - angle_coeff @angle:CA_P~_OH 45.0 109.5 # wlj 11/95 - angle_coeff @angle:CA_P~_OS 45.0 109.5 # wlj 11/95 - angle_coeff @angle:CA_P~_O~ 45.0 109.5 # wlj 11/95 - angle_coeff @angle:CA_SH_HS 50. 96.0 # wlj - angle_coeff @angle:CA_SY_CT 62.0 102.0 # - angle_coeff @angle:CA_SY_F~ 62.0 96.1 # wlj 9/19 - angle_coeff @angle:CA_SY_OY 74. 107.2 # wlj 9/19 - angle_coeff @angle:CA_Si_CT 40. 112.5 # wlj - angle_coeff @angle:CA_S~_CM 62. 104.2 # hept, adjusted from CT-S -CT rcr HIVRT - angle_coeff @angle:CA_S~_CT 65. 97.0 # thioanisole JT-R 2014/04 MP2/cc-pVTZ (was 62,104.2 adj. rcr HIVRT) - angle_coeff @angle:CB_C!_C! 63. 120. # wlj - angle_coeff @angle:CB_CA_CB 63. 120. # wlj - angle_coeff @angle:CB_CA_CT 70. 128.6 # - angle_coeff @angle:CB_CA_CW 63.0 106.4 # - angle_coeff @angle:CB_CA_HA 35. 120.0 # - angle_coeff @angle:CB_CA_N2 70. 123.5 # ADE - angle_coeff @angle:CB_CA_NA 70. 108.7 # Added DSM (from CA-CA-NA) - angle_coeff @angle:CB_CA_NC 70. 117.3 # ADE - angle_coeff @angle:CB_CB_CB 63. 120. # wlj - angle_coeff @angle:CB_CB_CC 85. 120. # Added DSM (from CA-CA-CA) - angle_coeff @angle:CB_CB_CS 70. 107.3 # " - angle_coeff @angle:CB_CB_CT 70. 120. # Added DSM (from CA-CA-CT) - angle_coeff @angle:CB_CB_NA 70. 106.2 # wlj - angle_coeff @angle:CB_CB_NB 70. 111.0 # GUA,ADE - angle_coeff @angle:CB_CB_NC 70. 127.7 # GUA,ADE - angle_coeff @angle:CB_CB_N~ 70. 127.7 # wlj - angle_coeff @angle:CB_CB_N§ 70. 106.2 # GUA,ADE - angle_coeff @angle:CB_CC_CA 85. 122.7 # TRP - angle_coeff @angle:CB_CC_CD 85. 122.7 # TRP - angle_coeff @angle:CB_CC_NA 70. 104.4 # - angle_coeff @angle:CB_CD_CD 85. 120. # TRP(OL) - angle_coeff @angle:CB_CN_CD 85. 122.7 # TRP - angle_coeff @angle:CB_CN_NA 70. 104.4 # - angle_coeff @angle:CB_CS_CG 85. 106.4 # - angle_coeff @angle:CB_CS_CS 70. 107.3 # " - angle_coeff @angle:CB_CS_CT 70. 128.6 # - angle_coeff @angle:CB_CS_CW 85. 106.4 # - angle_coeff @angle:CB_CS_HA 35. 120.0 # bhap, copy from CB-CA-HA rcr HIVRT - angle_coeff @angle:CB_CT_CT 63. 114. # Added DSM (from CA-CT-CT) - angle_coeff @angle:CB_CT_HC 35. 109.5 # Added DSM (from CA-CT-HC) - angle_coeff @angle:CB_CV_NA 70. 111.3 # GUA - angle_coeff @angle:CB_CV_NB 70. 111.0 # wlj 6/14 ai - angle_coeff @angle:CB_C~_NA 70. 111.3 # GUA - angle_coeff @angle:CB_C~_N~ 70. 111.3 # wlj - angle_coeff @angle:CB_C~_O~ 80. 125.0 # GUA wlj changed from 128.8 5/17 - angle_coeff @angle:CB_NA_CK 70. 105.4 # wlj - angle_coeff @angle:CB_NA_CR 70. 109.8 # wlj - angle_coeff @angle:CB_NA_CT 70. 125.8 # wlj - angle_coeff @angle:CB_NA_CW 70. 109.8 # wlj " " " " - angle_coeff @angle:CB_NA_H~ 30. 125.8 # wlj - angle_coeff @angle:CB_NA_NB 56. 113.1 # " - angle_coeff @angle:CB_NB_CE 70. 103.8 # GUA,ADE - angle_coeff @angle:CB_NB_CK 70. 103.8 # - angle_coeff @angle:CB_NC_C! 70. 117.0 # wlj " " " " - angle_coeff @angle:CB_NC_CI 70. 111.0 # ADE - angle_coeff @angle:CB_NC_CQ 70. 111.0 # - angle_coeff @angle:CB_N§_CE 70. 105.4 # GUA,ADE - angle_coeff @angle:CB_N§_CH 70. 125.8 # GUA,ADE - angle_coeff @angle:CB_N§_CK 70. 105.4 # - angle_coeff @angle:CB_N§_CO 70. 125.8 # jtr (12/7/01) - angle_coeff @angle:CB_N§_CT 70. 125.8 # - angle_coeff @angle:CB_N§_H~ 30. 125.8 # - angle_coeff @angle:CB_OS_DM 10.0 125. # wlj - angle_coeff @angle:CB_S~_CB 74. 97.0 # wlj - angle_coeff @angle:CB_S~_N~ 74. 92.4 # wlj - angle_coeff @angle:CC_C2_CH 63.0 113.1 # HIS(OL) - angle_coeff @angle:CC_CA_HA 35. 120.0 # - angle_coeff @angle:CC_CF_NB 70. 109.9 # HIS(OL) - angle_coeff @angle:CC_CG_NA 70. 105.9 # HIS(OL) - angle_coeff @angle:CC_CT_CT 63.0 113.1 # HIS(OL) - angle_coeff @angle:CC_CT_HC 35. 109.5 # - angle_coeff @angle:CC_NA_CC 70. 111.6 # TRP(OL) - angle_coeff @angle:CC_NA_CP 70. 107.30 # HIS(OL) - angle_coeff @angle:CC_NA_CR 70. 120.00 # HIS(OL) - angle_coeff @angle:CC_NA_H~ 35. 120.00 # HIS(OL) - angle_coeff @angle:CC_NB_CP 70. 105.3 # HIS(OL) - angle_coeff @angle:CC_NB_CR 70. 117.0 # HIS(OL) - angle_coeff @angle:CD_C2_CH 63. 114. # PHE(OL) SCH JPC 79,2379 - angle_coeff @angle:CD_CA_CD 85. 120. # PHE(OL) - angle_coeff @angle:CD_CB_CN 85. 116.2 # TRP - angle_coeff @angle:CD_CC_NA 70. 132.8 # TRP(OL) - angle_coeff @angle:CD_CD_CC 85. 120. # TRP(OL) - angle_coeff @angle:CD_CD_CD 85. 120. # PHE(OL) - angle_coeff @angle:CD_CD_CN 85. 120. # TRP(OL) - angle_coeff @angle:CD_CN_NA 70. 132.8 # TRP(OL) - angle_coeff @angle:CD_C~_CD 85. 120. # TYR(OL) GELIN - angle_coeff @angle:CD_C~_OH 70. 120. # TYR(OL) GELIN - angle_coeff @angle:CE_N§_CH 70. 128.8 # GUA,ADE - angle_coeff @angle:CE_N§_CT 70. 128.8 # - angle_coeff @angle:CE_N§_H~ 35. 127.3 # - angle_coeff @angle:CF_CC_NA 70. 105.9 # HIS(OL) - angle_coeff @angle:CF_CF_CF 58.35 112.7 # wlj - angle_coeff @angle:CF_CF_F~ 50. 109.5 # wlj - angle_coeff @angle:CF_NB_CP 70. 105.3 # HIS(OL) - angle_coeff @angle:CF_NB_CR 70. 105.3 # HIS(OL) - angle_coeff @angle:CG_CC_NA 70. 108.75 # HIS(OL) - angle_coeff @angle:CG_CC_NB 70. 109.9 # HIS(OL) - angle_coeff @angle:CG_NA_CN 70. 111.6 # TRP(OL) - angle_coeff @angle:CG_NA_CP 70. 107.3 # HIS(OL) - angle_coeff @angle:CG_NA_CR 70. 107.3 # HIS(OL) - angle_coeff @angle:CG_NA_H~ 35. 126.35 # HIS(OL) - angle_coeff @angle:CH_C2_CH 63.0 112.4 # SUG,LEU - angle_coeff @angle:CH_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:CH_C2_OH 80.0 109.5 # SER,end sugar - angle_coeff @angle:CH_C2_OS 80.0 109.5 # SUG - angle_coeff @angle:CH_C2_SH 50.0 108.6 # CYS - angle_coeff @angle:CH_C2_S~ 50. 114.7 # CYX SCHERAGA JPC 79,1428 - angle_coeff @angle:CH_C7_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CH_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CH_C7_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CH_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CH_C8_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CH_CA_CA 70. 120. # from C2-CA-CA PHE(OL) for SKF8 - angle_coeff @angle:CH_CH_CH 63.0 111.5 # SUG - angle_coeff @angle:CH_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:CH_CH_N~ 80.0 109.7 # ILE JACS 94, 2657 - angle_coeff @angle:CH_CH_N§ 80.0 109.5 # SUG - angle_coeff @angle:CH_CH_OH 80.0 109.5 # THR,end sugar - angle_coeff @angle:CH_CH_OS 80.0 109.5 # SUG - angle_coeff @angle:CH_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:CH_C~_N~ 70. 116.6 # AA(OL) - angle_coeff @angle:CH_C~_O2 65. 117. # AA(OL) SCH JPC 79,2379 - angle_coeff @angle:CH_C~_OH 70. 115. # ACID(OL) SCH JPC 79,2379 - angle_coeff @angle:CH_C~_OS 81. 111.4 # from FK506, SKF8 - angle_coeff @angle:CH_C~_O~ 80. 120.4 # AA(OL) - angle_coeff @angle:CH_NT_C2 51.8 107.2 # " - angle_coeff @angle:CH_NT_C3 51.8 107.2 # " - angle_coeff @angle:CH_NT_CH 51.8 107.2 # " - angle_coeff @angle:CH_NT_H~ 43.2 108.1 # wlj MM3 based - angle_coeff @angle:CH_N~_H~ 38. 118.4 # AA(OL) - angle_coeff @angle:CH_N§_CJ 70. 121.2 # URA,CYT - angle_coeff @angle:CH_N§_CK 70. 128.8 # - angle_coeff @angle:CH_OH_HO 55.0 108.5 # THR(OL),SUG - angle_coeff @angle:CH_OS_CH 100.0 111.8 # SUG(dme based) - angle_coeff @angle:CH_OS_CO 100.0 113.0 # " - angle_coeff @angle:CH_OS_HO 55.0 108.5 # SUG - angle_coeff @angle:CH_OS_P~ 100.0 120.5 # SUG - angle_coeff @angle:CJ_CA_N2 70. 120.1 # CYT - angle_coeff @angle:CJ_CA_NC 70. 121.5 # CYT - angle_coeff @angle:CJ_CJ_N§ 70. 121.2 # CYT - angle_coeff @angle:CJ_CM_CT 85. 119.7 # - angle_coeff @angle:CJ_C~_NA 70. 114.1 # URA - angle_coeff @angle:CJ_C~_O~ 80. 125.3 # URA - angle_coeff @angle:CJ_N§_CT 70. 121.2 # - angle_coeff @angle:CJ_N§_H~ 35. 119.2 # - angle_coeff @angle:CK_NA_CT 70. 128.8 # wlj - angle_coeff @angle:CK_NA_H~ 30. 128.8 # wlj - angle_coeff @angle:CK_N§_CO 70. 128.8 # jtr (12/7/01) - angle_coeff @angle:CK_N§_CT 70. 128.8 # - angle_coeff @angle:CK_N§_H~ 30. 128.8 # - angle_coeff @angle:CM_Br_XB 200. 180.0 # wlj 9/11 halogen bonding - angle_coeff @angle:CM_C=_C= 70. 124.0 # wlj - angle_coeff @angle:CM_C=_CT 70. 124.0 # wlj - angle_coeff @angle:CM_C=_C~ 70. 118.7 # wlj - angle_coeff @angle:CM_C=_HA 35. 120.0 # wlj - angle_coeff @angle:CM_C=_HC 35. 120.0 # wlj - angle_coeff @angle:CM_C=_N= 70. 121.2 # - angle_coeff @angle:CM_C=_NC 70. 121.5 # - angle_coeff @angle:CM_C=_N~ 70. 120.1 # - angle_coeff @angle:CM_CA_N2 70. 120.1 # - angle_coeff @angle:CM_CA_NA 70. 121.5 # copy from above for CytH+ (jtr 5-14-91) - angle_coeff @angle:CM_CA_NC 70. 121.5 # - angle_coeff @angle:CM_CJ_N§ 70. 121.2 # THY - angle_coeff @angle:CM_CM_Br 75. 120.0 # wlj - angle_coeff @angle:CM_CM_CT 70. 124.0 # wlj - angle_coeff @angle:CM_CM_CY 70. 124.0 # hept, copy from CM-CM-CT rcr HIVRT - angle_coeff @angle:CM_CM_CZ 70. 124.0 # wlj - angle_coeff @angle:CM_CM_Cl 75. 121.5 # wlj - angle_coeff @angle:CM_CM_F~ 80. 121.5 # wlj - angle_coeff @angle:CM_CM_H4 35. 119.7 # - angle_coeff @angle:CM_CM_HA 35. 120.0 # wlj - angle_coeff @angle:CM_CM_HC 35. 120.0 # wlj - angle_coeff @angle:CM_CM_NA 70. 121.2 # copy from above for CytH+ (jtr 5-14-91) - angle_coeff @angle:CM_CM_N§ 70. 121.2 # - angle_coeff @angle:CM_CM_OH 70. 123. # wlj - angle_coeff @angle:CM_CM_OS 70. 123. # wlj - angle_coeff @angle:CM_CT_CA 40.0 109.5 # hept, copy from CA-CT-CA rcr HIVRT - angle_coeff @angle:CM_CT_CM 63. 112.4 # mwm - angle_coeff @angle:CM_CT_CT 63.0 111.1 # " wlj - angle_coeff @angle:CM_CT_F~ 50. 109.5 # wlj - angle_coeff @angle:CM_CT_HC 35. 109.5 # - angle_coeff @angle:CM_CY_CY 63. 114. # hept, copy from CA-CT-CT rcr HIVRT - angle_coeff @angle:CM_CY_HC 35. 109.5 # hept, copy from CM-CT-HC rcr HIVRT - angle_coeff @angle:CM_CZ_CZ 160. 180. # wlj - angle_coeff @angle:CM_CZ_NZ 150. 180. # wlj - angle_coeff @angle:CM_Cl_XC 200. 180.0 # wlj 9/11 - angle_coeff @angle:CM_C~_NA 70. 114.1 # THY - angle_coeff @angle:CM_C~_N~ 70. 115.5 # wlj - angle_coeff @angle:CM_C~_O~ 80. 125.3 # THY - angle_coeff @angle:CM_C°_CM 160. 180. # wlj 9/06 - angle_coeff @angle:CM_C°_O~ 160. 180. # wlj 9/06 - angle_coeff @angle:CM_I~_XI 200. 180.0 # wlj 9/11 - angle_coeff @angle:CM_NA_H~ 35. 119.2 # copy from above for CytH+ (jtr 5-14-91) - angle_coeff @angle:CM_NC_CB 70. 112.2 # GUA - angle_coeff @angle:CM_NZ_NZ 100. 180.0 # wlj diazo - angle_coeff @angle:CM_N~_H~ 35. 119.8 # wlj - angle_coeff @angle:CM_N§_CO 70. 121.2 # jtr 12/11/01 - angle_coeff @angle:CM_N§_CT 70. 121.2 # - angle_coeff @angle:CM_N§_H~ 35. 119.2 # - angle_coeff @angle:CM_OH_HO 35. 109.0 # wlj - angle_coeff @angle:CM_OS_CA 75. 111.0 # hept, copy from CT-S -CT rcr HIVRT - angle_coeff @angle:CN_CA_HA 35. 120.0 # - angle_coeff @angle:CN_NA_CW 70. 111.6 # TRP(OL) - angle_coeff @angle:CN_NA_H~ 35. 123.1 # TRP - angle_coeff @angle:CO_CT_CT 58.35 112.7 # " : CT-CT-CT - wd 6/95 Glucose - angle_coeff @angle:CO_CT_HC 37.5 110.7 # " : CT-CT-HC - wd 6/95 Glucose - angle_coeff @angle:CO_CT_OH 50. 109.5 # " : CT-CT-OH - wd 6/95 Glucose - angle_coeff @angle:CO_OH_HO 55. 108.5 # " : CT-OH-HO - wd 6/95 Glucose - angle_coeff @angle:CO_OS_CT 60. 109.5 # " : CT-OS-CT - wd 6/95 Glucose - angle_coeff @angle:CP_C!_C= 63. 123.8 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_C!_CA 63. 120.5 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_C!_NA 63. 117.2 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_C!_NC 63. 116.8 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_CM_HC 35. 123.3 # - angle_coeff @angle:CP_CS_C! 63. 123.6 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_CS_HA 35. 123.1 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_CT_HC 35.0 109.5 # JT-R 2014/04: thiophenes - angle_coeff @angle:CP_NA_H~ 35. 126.35 # HIS(OL) - angle_coeff @angle:CP_NT_CT 50.0 116.0 # JT-R 2014/04 aminothiophenes, from wlj anilines 9/06 - angle_coeff @angle:CP_NT_H~ 35.0 116.0 # JT-R 2014/04 aminothiophenes, from wlj anilines 9/06 - angle_coeff @angle:CP_OH_HO 35. 109.0 # JT-R 2014/04 hydroxy thiophene - angle_coeff @angle:CP_OS_CT 60. 114.0 # JT-R 2014/04 methoxy thiophene MP2/aug-cc-pVTZ - angle_coeff @angle:CP_SA_CP 70. 92.2 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_SA_NB 70. 92.2 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CP_SH_HS 60. 96.0 # JT-R 2014/04 thiophene thiol MP2/aug-cc-pVTZ - angle_coeff @angle:CP_S~_CT 60. 99.9 # JT-R 2014/04 thiophene thioethers MP2/aug-cc-pVTZ - angle_coeff @angle:CQ_N2_H~ 35. 120. # wlj - angle_coeff @angle:CQ_NC_C! 70. 118.6 # MKD synonym for CA-NC-CQ - angle_coeff @angle:CQ_NC_CQ 70. 118.6 # wlj 1,3,5-triazine - angle_coeff @angle:CQ_NC_DM 5. 119.8 # wlj - angle_coeff @angle:CQ_NC_NC 70. 118.2 # MKD MP2(full)/6-311G(d,p) - angle_coeff @angle:CQ_N~_H~ 35. 118.0 # wlj - angle_coeff @angle:CR_C!_NA 63. 114.3 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:CR_C!_NC 70. 116.6 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:CR_CS_CW 70. 110.4 # wlj - angle_coeff @angle:CR_NA_CT 70. 126.2 # MKD MP2/6-311G(d,p) - angle_coeff @angle:CR_NA_H~ 35. 124.00 # HIS(OL) - angle_coeff @angle:CR_NA_NB 56. 113.1 # " - angle_coeff @angle:CR_NB_CB 70. 110.0 # wlj - angle_coeff @angle:CR_NB_CR 70. 110.0 # JT-R thiadiazoles - angle_coeff @angle:CR_NB_CV__1 70. 104.0 # wlj ai purine 6/14 - angle_coeff @angle:CR_NB_CV__2 70. 110.0 # HIS(OL) wlj 1/97 - angle_coeff @angle:CR_NB_CW 70. 110.0 # - angle_coeff @angle:CR_NB_DM 10.0 125. # wlj - angle_coeff @angle:CR_NB_NB 70. 109.0 # wlj 12/06 - angle_coeff @angle:CR_NB_OA 70. 107.3 # JT-R oxatriazoles - angle_coeff @angle:CR_NB_SA 70. 110.8 # JT-R thiatriazole - angle_coeff @angle:CR_NC_CQ 70. 111.0 # wlj - angle_coeff @angle:CR_OA_CR 70. 107.0 # wlj 12/06 - angle_coeff @angle:CR_OS_CB 70. 106.5 # wlj furan - angle_coeff @angle:CR_OS_CR 70. 107.0 # wlj 12/06 - angle_coeff @angle:CR_OS_CW 70. 104.0 # " - angle_coeff @angle:CR_OS_DM 10.0 125. # wlj - angle_coeff @angle:CR_SA_CR 70. 92.2 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CR_SA_NB 70. 85.7 # JT-R thiatriazoles - angle_coeff @angle:CR_SY_CT 62.0 102.0 # - angle_coeff @angle:CR_S~_CB 74. 97.0 # wlj - angle_coeff @angle:CR_S~_CW 74. 90.0 # wlj - angle_coeff @angle:CR_S~_DM 10.0 130. # wlj - angle_coeff @angle:CS_C!_NA 63. 116.8 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:CS_C!_NC 63. 117.0 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:CS_CB_CA 85. 134.9 # - angle_coeff @angle:CS_CB_CC 85. 108.8 # - angle_coeff @angle:CS_CB_CD 85. 134.9 # - angle_coeff @angle:CS_CB_CN 85. 108.8 # - angle_coeff @angle:CS_CP_C! 63. 127.7 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CS_CP_C= 70. 128.5 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ - angle_coeff @angle:CS_CP_CM 70. 128.5 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ - angle_coeff @angle:CS_CP_CT 70. 128.5 # JT-R 2014/04 - angle_coeff @angle:CS_CP_CY 70. 128.4 # JT-R 2014/04 cyclopropyl thiophene MP2/aug-cc-pVTZ - angle_coeff @angle:CS_CP_HA 35. 128.2 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CS_CP_NT 70. 128.6 # JT-R 2014/04 amino thiophene MP2/aug-cc-pVTZ - angle_coeff @angle:CS_CP_OS 60. 128.0 # JT-R 2014/04 methoxy thiophene MP2/aug-cc-pVTZ - angle_coeff @angle:CS_CP_SH 65. 127.1 # JT-R 2014/04 thiophene thiol MP2/aug-cc-pVTZ - angle_coeff @angle:CS_CP_S~ 65. 127.1 # JT-R 2014/04 thiophene thioethers MP2/aug-cc-pVTZ - angle_coeff @angle:CS_CR_NA 70. 106.2 # wlj - angle_coeff @angle:CS_CR_NC 70. 127.7 # wlj - angle_coeff @angle:CS_CS_C! 70. 127.5 # " - angle_coeff @angle:CS_CS_CP 70. 112.3 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:CS_CS_HA 35. 127.5 # " - angle_coeff @angle:CS_CT_CT 63.0 115.6 # wlj - angle_coeff @angle:CS_CT_HC 35. 109.5 # wlj - angle_coeff @angle:CS_CU_CT 70. 129.4 # MKD MP2(full)/6-311G(d,p) - 3-methylisoxazole - angle_coeff @angle:CS_CW_C! 70. 132.1 # " - angle_coeff @angle:CS_CW_CA 70. 132.1 # wlj/nm - angle_coeff @angle:CS_CW_CT 70. 134.0 # JT-R 2014/04 - angle_coeff @angle:CS_CW_HA 35. 132.1 # " - angle_coeff @angle:CS_CW_NS 70. 107.7 # MKD synonym for CS-CW-NA - angle_coeff @angle:CS_CW_NT 60. 130.5 # JT-R 2014/04 amino pyrrole MP2/aug-cc-pVTZ - angle_coeff @angle:CS_C~_O~ 80. 128.2 # wlj - angle_coeff @angle:CS_NZ_NZ 100. 180.0 # wlj diazo - angle_coeff @angle:CS_N~_H~ 35. 119.8 # wlj - angle_coeff @angle:CT_Br_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CT_Br_XB 200. 180.0 # wlj 9/11 halogen bonding - angle_coeff @angle:CT_C+_CT 172.8 120.0 # wlj JACS 94, 4632 (1972) - angle_coeff @angle:CT_C+_HC 144.0 120.0 # wlj " - angle_coeff @angle:CT_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:CT_C7_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_C7_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_C7_CT 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_C8_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_C8_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_C8_CT 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) - angle_coeff @angle:CT_CA_NA 70. 120.00 # Added DSM (from CT-CC-NA) - angle_coeff @angle:CT_CC_CV 70. 120.00 # HIS(OL) - angle_coeff @angle:CT_CC_CW 70. 120.00 # HIS(OL) - angle_coeff @angle:CT_CC_NA 70. 120.00 # HIS(OL) - angle_coeff @angle:CT_CC_NB 70. 120.00 # HIS(OL) - angle_coeff @angle:CT_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:CT_CM_C= 70. 124.0 # mwm - angle_coeff @angle:CT_CM_CT 70. 130.0 # wlj - angle_coeff @angle:CT_CM_HC 35. 117.0 # wlj - angle_coeff @angle:CT_CO_HC 37.5 110.7 # " : CT-CT-HC - wd 6/95 Glucose - angle_coeff @angle:CT_CO_N§ 50. 109.5 # jtr (12/7/01) - angle_coeff @angle:CT_CO_OH 50. 109.5 # " : CT-CT-OH - wd 6/95 Glucose - angle_coeff @angle:CT_CS_CW 70. 125. # - angle_coeff @angle:CT_CT_Br 69. 110.0 # wlj - angle_coeff @angle:CT_CT_C+ 63.0 105.0 # wlj - angle_coeff @angle:CT_CT_CT 58.35 112.7 # CHARMM 22 parameter file - angle_coeff @angle:CT_CT_CZ 58.35 112.7 # wlj - angle_coeff @angle:CT_CT_Cl 69. 109.8 # wlj - from MM2 - angle_coeff @angle:CT_CT_F~ 50. 109.5 # PAK F-CT-HC (emd 5-09-94) - angle_coeff @angle:CT_CT_HC 37.5 110.7 # CHARMM 22 - angle_coeff @angle:CT_CT_I~ 75. 112.0 # wlj - angle_coeff @angle:CT_CT_N2 80.0 111.2 # ARG JCP 76, 1439 - angle_coeff @angle:CT_CT_N3 80.0 111.2 # LYS(OL) JCP 76, 1439 - angle_coeff @angle:CT_CT_NC 65. 109.0 # wlj azide - angle_coeff @angle:CT_CT_NE 70. 109.5 # MKD - angle_coeff @angle:CT_CT_NM 80.0 109.7 # ALA JACS 94, 2657 - angle_coeff @angle:CT_CT_NO 63. 111.1 # wlj nitro - angle_coeff @angle:CT_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) - angle_coeff @angle:CT_CT_NY 80.0 111.2 # jtr: neutral ARG - angle_coeff @angle:CT_CT_N~ 80.0 109.7 # ALA JACS 94, 2657 - angle_coeff @angle:CT_CT_N§ 50. 109.5 # - angle_coeff @angle:CT_CT_OH 50. 109.5 # - angle_coeff @angle:CT_CT_OS 50. 109.5 # - angle_coeff @angle:CT_CT_P+ 43. 109.5 # wlj 9/97 - angle_coeff @angle:CT_CT_P~ 43. 109.5 # " - angle_coeff @angle:CT_CT_SH 50.0 108.6 # CYS - angle_coeff @angle:CT_CT_SY 50.0 108.6 # - angle_coeff @angle:CT_CT_SZ 50.0 108.6 # - angle_coeff @angle:CT_CT_Si 40. 114.0 # wlj fit to expt - angle_coeff @angle:CT_CT_S~ 50. 114.7 # CYX SCHERAGA JPC 79,1428 - angle_coeff @angle:CT_CV_CW 70. 130.7 # jtr: HIE CB-CG-CD2 - angle_coeff @angle:CT_CW_CV 70. 130.7 # jtr: HID CB-CG-CD2 - angle_coeff @angle:CT_CW_CW 70. 120.00 # - angle_coeff @angle:CT_CW_NA 70. 121.6 # wlj - angle_coeff @angle:CT_CW_OA 70. 116.6 # JT-R 2014/04 MP2/aug-cc-pVTZ - changed from 12.16 wlj - angle_coeff @angle:CT_CX_CX 70. 130.7 # jtr: HIP CB-CG-CD2 - angle_coeff @angle:CT_CX_NA 70. 121.6 # jtr - copy from CT-CW-NA for HIP - angle_coeff @angle:CT_CY_CT 35. 114.3 # " - angle_coeff @angle:CT_CY_O^__1 37.5 114.0 # " - angle_coeff @angle:CT_CY_O^__2 37.5 117.2 # " - angle_coeff @angle:CT_CZ_CZ 150. 180. # do 11/98 - JPOC, 9, 191(1996) - angle_coeff @angle:CT_CZ_NZ 150. 180. # wlj - angle_coeff @angle:CT_Cl_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CT_Cl_XC 200. 180.0 # wlj 9/11 - angle_coeff @angle:CT_C~_Br 75. 109.0 # wlj - angle_coeff @angle:CT_C~_CA 70. 116. # wlj - angle_coeff @angle:CT_C~_CT 70. 116. # wlj 7/96 - angle_coeff @angle:CT_C~_Cl 75. 109.0 # wlj - angle_coeff @angle:CT_C~_C~ 80. 117.2 # (JP 1-6-91) SKF8 - angle_coeff @angle:CT_C~_HC 35. 115.0 # wlj - angle_coeff @angle:CT_C~_NE 70. 105.8 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:CT_C~_NM 70. 116.6 # - angle_coeff @angle:CT_C~_N~ 70. 116.6 # - angle_coeff @angle:CT_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 - angle_coeff @angle:CT_C~_OH 70. 108. # RCOOH wlj 2/15/95 - angle_coeff @angle:CT_C~_O~ 80. 120.4 # - angle_coeff @angle:CT_C~_S= 70. 123.0 # wlj mod 9/08 - angle_coeff @angle:CT_F~_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CT_HC_DM 37.5 109.47 # wlj - angle_coeff @angle:CT_HC_HC 0. 37.0 # wlj - angle_coeff @angle:CT_I~_DM 10.0 109.47 # wlj 1/19 - angle_coeff @angle:CT_I~_XI 200. 180.0 # wlj 9/11 - angle_coeff @angle:CT_N2_CT 50. 118. # - angle_coeff @angle:CT_N2_H3 35. 118.4 # ARG(OL) - angle_coeff @angle:CT_N2_H~ 35. 118.4 # - angle_coeff @angle:CT_N3_CT 50. 113.0 # proline j.phys chem 1979 p 2361 - angle_coeff @angle:CT_N3_H3 35. 109.5 # LYS - angle_coeff @angle:CT_NC_NC 70. 117.0 # wlj azo - angle_coeff @angle:CT_NC_NZ 70. 120.0 # wlj azide - angle_coeff @angle:CT_NC_ON 70. 114.0 # wlj nitroso - angle_coeff @angle:CT_NE_CT 70. 123.2 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:CT_NE_C~ 70. 112.5 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:CT_NM_CT 50. 118. # PRO(OL) - angle_coeff @angle:CT_NO_ON 80. 117.5 # wlj nitro - angle_coeff @angle:CT_NT_C2 51.8 107.2 # " - angle_coeff @angle:CT_NT_C3 51.8 107.2 # " - angle_coeff @angle:CT_NT_CH 51.8 107.2 # " - angle_coeff @angle:CT_NT_CT 51.8 107.2 # wlj - MM3 based JACS 112, 8314 (90) - angle_coeff @angle:CT_NT_H~ 35.0 109.5 # - angle_coeff @angle:CT_NT_SY 50.0 108.6 # bhap, copy from CT-CT-SY rcr HIVRT - angle_coeff @angle:CT_NY_H~ 35. 109.5 # jtr: neutral ARG - angle_coeff @angle:CT_NZ_CZ 150. 180. # wlj 10/04 " - angle_coeff @angle:CT_N~_CT 50. 118. # PRO(OL) DETAR JACS 99,1232 - angle_coeff @angle:CT_N~_H~ 38. 118.4 # - angle_coeff @angle:CT_OH_DM 10.0 109.47 # wlj - angle_coeff @angle:CT_OH_HO 55. 108.5 # - angle_coeff @angle:CT_OH_P~ 100. 120.5 # jtr 12/10/01 - angle_coeff @angle:CT_OS_CA 75. 111.0 # wlj 9/97 - angle_coeff @angle:CT_OS_CM 75. 111.0 # wlj - angle_coeff @angle:CT_OS_CT 60. 109.5 # - angle_coeff @angle:CT_OS_DM 10.0 109.47 # wlj - angle_coeff @angle:CT_OS_P~ 100. 120.5 # - angle_coeff @angle:CT_OS_Si 40. 121.0 # wlj - angle_coeff @angle:CT_P+_CT 45. 109.5 # " AMBER OS-P-OS - angle_coeff @angle:CT_P~_O2 45.0 109.5 # wlj 11/95 - angle_coeff @angle:CT_P~_OS 45.0 109.5 # wlj 11/95 - angle_coeff @angle:CT_P~_O~ 45.0 109.5 # wlj 11/95 - angle_coeff @angle:CT_SH_DM 10.0 109.47 # wlj - angle_coeff @angle:CT_SH_HS 44. 96.0 # CYS(OL) - angle_coeff @angle:CT_SH_LP 150. 96.7 # - angle_coeff @angle:CT_SY_CT 62.0 102.0 # - angle_coeff @angle:CT_SY_F~ 62.0 96.1 # wlj 9/19 MP2/6-311+Gdp - angle_coeff @angle:CT_SY_OY 74.0 110.5 # wlj 9/19 - angle_coeff @angle:CT_SZ_CT 62.0 96.0 # - angle_coeff @angle:CT_Si_CT 37. 112.5 # wlj fit to expt - angle_coeff @angle:CT_Si_OH 60. 107.0 # wlj - angle_coeff @angle:CT_Si_OS 60. 105.0 # wlj - angle_coeff @angle:CT_Si_Si 40. 112.0 # wlj - angle_coeff @angle:CT_S~_CT 62. 98.9 # MET(OL) - angle_coeff @angle:CT_S~_DM 10.0 109.47 # wlj - angle_coeff @angle:CT_S~_LP 150. 96.7 # - angle_coeff @angle:CT_S~_S~ 68. 103.7 # CYX(OL) SCHERAGA JPC 79,1428 - angle_coeff @angle:CU_CA_HA 35. 128.2 # " - angle_coeff @angle:CU_CS_CW 70. 103.8 # " - angle_coeff @angle:CU_CZ_NZ 150. 180. # wlj - angle_coeff @angle:CU_NB_NA 70. 104.1 # " - angle_coeff @angle:CU_NB_NX 70. 104.1 # MKD synonym for CU-NB-NA - angle_coeff @angle:CU_NB_OS 70. 105.3 # " - angle_coeff @angle:CU_N~_H~ 35. 119.8 # wlj - angle_coeff @angle:CV_C!_NC 70. 116.6 # wlj 6/13 - angle_coeff @angle:CV_CA_NC 70. 120.0 # wlj 6/14 ai - angle_coeff @angle:CV_CA_N~ 70. 122.0 # wlj 6/14 ai - angle_coeff @angle:CV_CB_NA 70. 106.2 # wlj - angle_coeff @angle:CV_CB_NC 70. 126.0 # wlj 6/14 ai purine - angle_coeff @angle:CV_CC_NA 70. 120.00 # HIS(OL) - angle_coeff @angle:CV_CT_CT 63.0 114.0 # jtr: HIE CA-CB-CG - angle_coeff @angle:CV_CT_HC 35.0 109.5 # jtr: HIE HB-CB-CG - angle_coeff @angle:CV_CW_NA__1 70. 106.3 # wlj " " imidazole - angle_coeff @angle:CV_CW_NA__2 70. 103.6 # wlj 6/13 - angle_coeff @angle:CV_CW_OA 70. 108.0 # " - angle_coeff @angle:CV_CW_OS 70. 108.0 # " - angle_coeff @angle:CV_C~_NA 70. 111.3 # GUA - angle_coeff @angle:CV_C~_O~ 80. 125.0 # GUA - angle_coeff @angle:CV_NB_NB 70. 109.3 # wlj 6/13 - angle_coeff @angle:CV_NB_OA 70. 110.3 # wlj 6/13 - angle_coeff @angle:CV_NB_SA 70. 113.3 # JT-R thiadiazoles - angle_coeff @angle:CW_C!_NA 70. 116.4 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:CW_C!_NC 70. 117.1 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:CW_C=_C= 35. 106.0 # wlj - angle_coeff @angle:CW_CC_NA 70. 120.00 # HIS(OL) - angle_coeff @angle:CW_CC_NB 70. 120.00 # HIS(OL) - angle_coeff @angle:CW_CS_C! 70. 125.7 # " - angle_coeff @angle:CW_CS_CS 70. 107.3 # " - angle_coeff @angle:CW_CS_CW 70. 103.8 # " - angle_coeff @angle:CW_CS_HA 35. 125.7 # " - angle_coeff @angle:CW_CT_CT 63.0 114.0 # jtr: HID CA-CB-CG - angle_coeff @angle:CW_CT_C~ 63.0 111.0 # MKD MP2/6-311G(d,p) - angle_coeff @angle:CW_CT_HC 35.0 109.5 # jtr: HID HB-CB-CG - angle_coeff @angle:CW_CT_S~ 50. 114.7 # wlj - angle_coeff @angle:CW_CV_C! 70. 125.7 # " - angle_coeff @angle:CW_CV_NB__1 70. 111.0 # wlj " " " - angle_coeff @angle:CW_CV_NB__2 70. 108.7 # wlj 6/13 - angle_coeff @angle:CW_CW_NA 70. 120.0 # - angle_coeff @angle:CW_CW_NB 70. 120.0 # - angle_coeff @angle:CW_C~_O~ 80. 120.4 # bhap, copy from CA-C -O rcr HIVRT - angle_coeff @angle:CW_NA_CR 70. 109.8 # wlj " " " - angle_coeff @angle:CW_NA_CT 70. 124.00 # wlj - angle_coeff @angle:CW_NA_CW 70. 109.8 # wlj " " " " - angle_coeff @angle:CW_NA_H~ 35. 124.00 # JT-R 2014/04 changed back from 129.2 wlj 6/13 - angle_coeff @angle:CW_NB_NA 70. 104.1 # " - angle_coeff @angle:CW_NS_CT 70. 124.00 # MKD synonym for CW-NA-CT - angle_coeff @angle:CW_NS_CW 70. 109.8 # MKD synonym for CW-NA-CW - angle_coeff @angle:CW_NX_C! 63. 125.2 # MKD synonym for C!-NA-CW - angle_coeff @angle:CW_NX_CW 70. 109.8 # MKD synonym for CW-NA-CW - angle_coeff @angle:CW_N~_H~ 35. 119.8 # wlj - angle_coeff @angle:CW_OA_CW 70. 107.4 # JT-R 2014/04 furan MP2/aug-cc-pVTZ was 70,106.5 wlj - angle_coeff @angle:CW_OA_NB 70. 108.9 # " - angle_coeff @angle:CW_OS_CB 70. 106.5 # wlj furan - angle_coeff @angle:CW_OS_DM 10.0 125. # wlj - angle_coeff @angle:CW_S~_CB 74. 97.0 # wlj - angle_coeff @angle:CW_S~_CW 74. 97.0 # wlj - angle_coeff @angle:CW_S~_DM 10.0 130. # wlj - angle_coeff @angle:CX_CT_CT 63.0 114.0 # jtr: HIP CA-CB-CG - angle_coeff @angle:CX_CT_HC 35.0 109.5 # jtr: HIP HB-CB-CG - angle_coeff @angle:CX_CX_NA 70. 106.3 # jtr - copy from CV-CW-NA for HIP - angle_coeff @angle:CX_NA_CR 70. 109.8 # jtr - copy from CW-NA-CR for HIP - angle_coeff @angle:CX_NA_H~ 35. 124.00 # jtr HIP - angle_coeff @angle:CY_CM_HC 35. 135.0 # wlj - angle_coeff @angle:CY_CT_HC 37.5 110.7 # " - angle_coeff @angle:CY_CW_OA 70. 116.6 # JT-R 2014/04 MP2/aug-cc-pVTZ - changed from 12.16 wlj - angle_coeff @angle:CY_CY_CA 37.5 121.3 # " - angle_coeff @angle:CY_CY_CP 37.5 121.3 # " - angle_coeff @angle:CY_CY_CT 37.5 117.2 # " - angle_coeff @angle:CY_CY_CY 30.0 83.0 # " - angle_coeff @angle:CY_CY_CZ 65. 120.0 # wlj 6/23 - angle_coeff @angle:CY_CY_C^ 63. 85.0 # " - angle_coeff @angle:CY_CY_HC 37.5 117.2 # cyclopropanes - wlj 10/97 - angle_coeff @angle:CY_CY_NT 37.5 117.2 # nev, copy from CY-CY-CT rcr HIVRT - angle_coeff @angle:CY_CY_N^ 80. 89.0 # small rings - wlj - angle_coeff @angle:CY_CY_N~ 37.5 126.0 # " - angle_coeff @angle:CY_CY_O^ 50. 90.0 # " - angle_coeff @angle:CY_CY_S~ 55. 128.0 # " - angle_coeff @angle:CY_CZ_CZ 150. 180.0 # " - angle_coeff @angle:CY_C^_O~ 80. 134.0 # " - angle_coeff @angle:CY_N^_CT 50. 126.0 # " - angle_coeff @angle:CY_N^_C^ 50. 94.0 # " - angle_coeff @angle:CY_N~_C~ 55. 128.0 # " - angle_coeff @angle:CY_N~_H~ 40. 113.0 # " - angle_coeff @angle:CY_O^_CY 60. 90.0 # " - angle_coeff @angle:CY_S~_CT 62. 94.0 # " - angle_coeff @angle:CZ_C=_HC 35. 120.0 # wlj - angle_coeff @angle:CZ_CM_HC 35. 120.0 # wlj - angle_coeff @angle:CZ_CY_HC 35. 116.0 # " - angle_coeff @angle:CZ_C~_O~ 80. 123.0 # - angle_coeff @angle:CZ_S~_CT 65. 100.0 # wlj 9/06 - angle_coeff @angle:C^_N^_CT 55. 127.0 # " - angle_coeff @angle:Cl_CM_HC 60. 114.0 # wlj - angle_coeff @angle:Cl_CT_Cl 78. 111.7 # " Tet 31, 1971 (75) - angle_coeff @angle:Cl_Si_CT 35. 110.5 # wlj - angle_coeff @angle:C|_C=_CM 70. 124.0 # wlj - angle_coeff @angle:C|_C=_CT 70. 124.0 # wlj - angle_coeff @angle:C|_C=_HC 35. 120.0 # wlj - angle_coeff @angle:C|_C|_C= 70. 124.0 # wlj - angle_coeff @angle:C|_C|_CT 70. 124.0 # wlj - angle_coeff @angle:C|_C|_CZ 70. 124.0 # wlj - angle_coeff @angle:C|_C|_C| 70. 124.0 # wlj - angle_coeff @angle:C|_C|_HC 35. 120.0 # wlj - angle_coeff @angle:C~_C2_C2 63.0 112.4 # GLU - angle_coeff @angle:C~_C2_CH 63.0 112.4 # ASP - angle_coeff @angle:C~_C2_NT 80.0 111.2 # GLY JCP 76, 1439 - angle_coeff @angle:C~_C2_N~ 80.0 110.3 # GLY WORK DONE ON 6/23/82 - angle_coeff @angle:C~_CA_CA 85. 120. # TYR(OL) - angle_coeff @angle:C~_CA_CT 70. 119.7 # wlj - angle_coeff @angle:C~_CA_HA 35. 120.0 # - angle_coeff @angle:C~_CA_NC 70. 120.0 # wlj - angle_coeff @angle:C~_CB_CB 85. 119.2 # GUA - angle_coeff @angle:C~_CB_CW 70. 130. # wlj - angle_coeff @angle:C~_CB_NB 70. 130. # GUA - angle_coeff @angle:C~_CB_NC 70. 120.0 # wlj - angle_coeff @angle:C~_CD_CD 85. 120. # TYR(OL) - angle_coeff @angle:C~_CH_C2 63.0 111.1 # AA - angle_coeff @angle:C~_CH_C3 63.0 111.1 # ALA - angle_coeff @angle:C~_CH_CH 63.0 111.1 # ILE - angle_coeff @angle:C~_CH_NT 80.0 109.7 # AA - angle_coeff @angle:C~_CH_N~ 63.0 110.1 # AA WORK DONE ON 6/23/82 - angle_coeff @angle:C~_CJ_CJ 85. 120.7 # URA - angle_coeff @angle:C~_CM_C3 85. 119.7 # THY - angle_coeff @angle:C~_CM_CJ 85. 120.7 # THY - angle_coeff @angle:C~_CM_CM 85. 120.7 # - angle_coeff @angle:C~_CM_CT 70. 119.7 # - angle_coeff @angle:C~_CM_CY 70. 119.7 # hept, copy from C -CM-CT rcr HIVRT - angle_coeff @angle:C~_CM_F~ 80. 121.5 # wlj - angle_coeff @angle:C~_CM_HA 35. 119.7 # - angle_coeff @angle:C~_CM_HC 35. 119.7 # - angle_coeff @angle:C~_CS_CW 70. 130. # wlj - angle_coeff @angle:C~_CT_Br 69. 109.8 # wlj - angle_coeff @angle:C~_CT_C2 63. 111.1 # Added DSM (from C3-CT-C ) - angle_coeff @angle:C~_CT_CT 63.0 111.1 # AA - angle_coeff @angle:C~_CT_Cl 69. 109.8 # wlj - angle_coeff @angle:C~_CT_C~ 63.0 111.1 # lac, copy from C -CT-CT rcr HIVRT - angle_coeff @angle:C~_CT_F~ 50. 109.5 # bhap, copy from CT-CT-F rcr HIVRT - angle_coeff @angle:C~_CT_HC 35. 109.5 # - angle_coeff @angle:C~_CT_N3 80.0 111.2 # Amino terminal residues - angle_coeff @angle:C~_CT_NC 63.0 110.1 # wlj - angle_coeff @angle:C~_CT_NE 70. 102.8 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:C~_CT_NT 80.0 111.2 # wlj - angle_coeff @angle:C~_CT_N~ 63.0 110.1 # AA WORK DONE ON 6/23/82 - angle_coeff @angle:C~_CT_OS 50. 109.5 # lac, copy from CT-CT-OS rcr HIVRT - angle_coeff @angle:C~_CV_CB 85. 119.2 # wlj - angle_coeff @angle:C~_CV_NB 70. 130. # GUA - angle_coeff @angle:C~_CW_CS 85. 120. # bhap, copy from C -CA-CA rcr HIVRT - angle_coeff @angle:C~_CW_NA 85. 120. # bhap, copy from C -CA-CA rcr HIVRT - angle_coeff @angle:C~_CZ_CZ 160. 180. # wlj - angle_coeff @angle:C~_CZ_NZ 150. 180. # wlj - angle_coeff @angle:C~_C~_N~ 70. 116.6 # (JP 1-5-91) SKF8 - angle_coeff @angle:C~_C~_O~ 80. 121.4 # ketone (JP 1-5-91) SKF8 - angle_coeff @angle:C~_N=_C= 70. 120.5 # imine - check - angle_coeff @angle:C~_NA_C! 70. 126.6 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:C~_NA_CA 70. 125.2 # GUA - angle_coeff @angle:C~_NA_CM 70. 121.6 # copy from above for CytH+ (jtr 5-14-91) - angle_coeff @angle:C~_NA_C~ 70. 126.4 # URA - angle_coeff @angle:C~_NA_H~ 35. 116.8 # GUA,URA(2) - angle_coeff @angle:C~_NC_C= 70. 120.5 # CYT - angle_coeff @angle:C~_NC_CA 70. 120.5 # CYT - angle_coeff @angle:C~_NC_CT 70. 120.5 # imine - check - angle_coeff @angle:C~_NE_C~ 70. 112.1 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:C~_NM_CT 50. 121.9 # - angle_coeff @angle:C~_NT_CT 63.0 111.1 # bhap, copy from C -CT-CT rcr HIVRT - angle_coeff @angle:C~_NZ_NZ 100. 180.0 # wlj diazo - angle_coeff @angle:C~_N~_C2 50. 121.9 # PRO(OL) - angle_coeff @angle:C~_N~_C3 50. 121.9 # TEST!!!!!!!! - angle_coeff @angle:C~_N~_CA 50. 121.9 # wlj - angle_coeff @angle:C~_N~_CH 50. 121.9 # AA(OL) - angle_coeff @angle:C~_N~_CQ 70. 125.2 # wlj - angle_coeff @angle:C~_N~_CT 50. 121.9 # - angle_coeff @angle:C~_N~_C~ 70. 126.4 # wlj - angle_coeff @angle:C~_N~_DM 10.0 109.5 # wlj - angle_coeff @angle:C~_N~_H2 35. 120. # GLN,ASN ** - angle_coeff @angle:C~_N~_H~ 35. 119.8 # AA(OL) - angle_coeff @angle:C~_N~_OH 46. 115.7 # wlj - angle_coeff @angle:C~_N~_OS 70. 108.6 # " - angle_coeff @angle:C~_N~_S~ 70. 112. # wlj - angle_coeff @angle:C~_N~_Zn 20. 126. # Merz, JACS 113, 8262 (1991) - angle_coeff @angle:C~_N§_CH 70. 117.6 # URA,CYT - angle_coeff @angle:C~_N§_CJ 70. 121.6 # URA,CYT - angle_coeff @angle:C~_N§_CM 70. 121.6 # - angle_coeff @angle:C~_N§_CO 70. 117.6 # jtr 12/11/01 - angle_coeff @angle:C~_N§_CT 70. 117.6 # - angle_coeff @angle:C~_N§_H~ 35. 119.2 # - angle_coeff @angle:C~_OH_HO 35. 113.0 # TYR(PHENOL) HARMONY MEOH - angle_coeff @angle:C~_OS_C2 83. 116.9 # - angle_coeff @angle:C~_OS_C3 83. 116.9 # - angle_coeff @angle:C~_OS_CA 83. 116.9 # wlj - angle_coeff @angle:C~_OS_CH 83. 116.9 # from FK506 C -OS-CZ for SKF8 - angle_coeff @angle:C~_OS_CT 83. 116.9 # " - angle_coeff @angle:C~_O~_DM 35. 113.0 # - angle_coeff @angle:C°_CM_CA 80. 122.0 # wlj 9/06 - angle_coeff @angle:C°_CM_CT 80. 122.0 # wlj 9/06 - angle_coeff @angle:C°_CM_F~ 80. 125.0 # wlj 9/06 - angle_coeff @angle:C°_CM_HC 40. 121.0 # wlj 9/06 - angle_coeff @angle:D3_D3_D3 33. 120.00 # JZV - angle_coeff @angle:D3_D3_DM 33. 120.00 # JZV - angle_coeff @angle:D3_DM_D3 33. 109.47 # JZV - angle_coeff @angle:DM_Br_DM 33. 109.47 # wlj - angle_coeff @angle:DM_C=_C= 2. 90.0 # wlj - angle_coeff @angle:DM_C=_CM 2. 90.0 # wlj - angle_coeff @angle:DM_C=_HC 10. 90.0 # wlj - angle_coeff @angle:DM_CM_C= 2. 90.0 # wlj - angle_coeff @angle:DM_CM_CM 2. 90.0 # wlj - angle_coeff @angle:DM_CM_HC 10. 90.0 # wlj - angle_coeff @angle:DM_CZ_CA 5. 90.0 # wlj - angle_coeff @angle:DM_CZ_CZ 5. 90.0 # wlj - angle_coeff @angle:DM_CZ_HC 5. 90.0 # wlj - angle_coeff @angle:DM_Cl_DM 33. 109.47 # wlj - angle_coeff @angle:DM_D3_DM 33. 120.00 # JZV - angle_coeff @angle:DM_DM_Br 10. 180.0 # wlj - angle_coeff @angle:DM_DM_Cl 10. 180.0 # wlj - angle_coeff @angle:DM_DM_D3 33. 109.47 # JZV - angle_coeff @angle:DM_DM_DM 33. 109.47 # wlj - angle_coeff @angle:DM_DM_F~ 10. 180.0 # wlj - angle_coeff @angle:DM_DM_I~ 10. 180.0 # wlj - angle_coeff @angle:DM_F~_DM 33. 109.47 # wlj - angle_coeff @angle:DM_HA_DM 33. 109.47 # wlj - angle_coeff @angle:DM_HC_DM 33. 109.47 # wlj - angle_coeff @angle:DM_HC_HC 0. 109.47 # wlj - angle_coeff @angle:DM_HO_DM 33. 109.47 # wlj - angle_coeff @angle:DM_HS_DM 33. 109.47 # wlj - angle_coeff @angle:DM_H~_DM 33. 109.47 # wlj - angle_coeff @angle:DM_H~_NT 10. 109.5 # wlj - angle_coeff @angle:DM_I~_DM 33. 109.47 # wlj - angle_coeff @angle:DM_N3_CA 10.0 100. # wlj - angle_coeff @angle:DM_N3_CR 10.0 100. # wlj - angle_coeff @angle:DM_N3_CT 10.0 100. # wlj - angle_coeff @angle:DM_NT_H~ 10.0 100. # wlj - angle_coeff @angle:DM_N~_H~ 10.0 100. # wlj - angle_coeff @angle:DM_OH_DM 5. 109.47 # wlj - angle_coeff @angle:DM_ON_DM 10.0 109.5 # wlj - angle_coeff @angle:DM_OS_DM 5. 109.47 # wlj - angle_coeff @angle:DM_O~_DM 10. 117.0 # - angle_coeff @angle:DM_SH_DM 5. 109.47 # wlj - angle_coeff @angle:DM_S~_DM 5. 109.47 # wlj - angle_coeff @angle:F~_CF_F~ 77. 109.1 # wlj - angle_coeff @angle:F~_CM_F~ 80. 108.0 # wlj - angle_coeff @angle:F~_CM_HC 50. 112.0 # wlj - angle_coeff @angle:F~_CT_F~ 77. 109.1 # PAK F-CT-F (emd 5-09-94) - angle_coeff @angle:F~_C~_CT 80. 111.0 # wlj - angle_coeff @angle:F~_C~_O~ 80. 121.0 # wlj - angle_coeff @angle:F~_Si_CT 35. 110.5 # wlj - angle_coeff @angle:H2_N2_H2 35. 120. # ADE,CYT,GUA,GLN,ASN,ARG - angle_coeff @angle:H3_N2_H3 35. 120. # ADE,CYT,GUA,GLN,ASN,ARG - angle_coeff @angle:H3_N3_H3 35. 109.5 # LYS - angle_coeff @angle:H3_N~_H3 35. 120. # ADE,CYT,GUA,GLN,ASN ** - angle_coeff @angle:H4_CW_NA 35. 120.0 # - angle_coeff @angle:H5_CQ_NC 35. 115.45 # - angle_coeff @angle:HA_CA_CW 35. 126.9 # wlj - pyrrole - angle_coeff @angle:HA_CA_DM 2.0 90. # dummy - angle_coeff @angle:HA_CA_NA 35. 120.0 # - angle_coeff @angle:HA_CA_NB 35. 119.1 # Added DSM (from HC-CM-NA) - angle_coeff @angle:HA_CK_NA 35. 120.0 # wlj - angle_coeff @angle:HA_CK_NB 35. 120.0 # wlj - angle_coeff @angle:HA_CK_N§ 35. 120.0 # - angle_coeff @angle:HA_CM_NA 35. 120.0 # - angle_coeff @angle:HA_CQ_NC 35. 115.45 # - angle_coeff @angle:HA_CR_NA 35. 120.0 # - angle_coeff @angle:HA_CR_NB 35. 120.0 # - angle_coeff @angle:HA_CR_OA 35. 117.0 # " - angle_coeff @angle:HA_CS_CU 35. 128.5 # MKD MP2(full)/6-311G(d,p) - new pyrazole - angle_coeff @angle:HA_CU_CS 35. 129.2 # MKD MP2(full)/6-311G(d,p) - new pyrazole - angle_coeff @angle:HA_CV_CW 35. 128.2 # wlj - angle_coeff @angle:HA_CV_NB 35. 121.7 # wlj 6/13 - angle_coeff @angle:HA_CW_C= 35. 130.7 # wlj - angle_coeff @angle:HA_CW_CA 35. 130.7 # wlj - angle_coeff @angle:HA_CW_CV 35. 132.0 # wlj - imidazole & triazole - angle_coeff @angle:HA_CW_NA 35. 121.6 # wlj - angle_coeff @angle:HA_CX_CX 35. 130.7 # jtr - copy from HA-CW-CV for HIP - angle_coeff @angle:HA_CX_NA 35. 120.0 # jtr: HIP HD2-CD2-NE2 - angle_coeff @angle:HC_C=_C! 35. 119.9 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:HC_C=_CW 35. 122.0 # wlj - angle_coeff @angle:HC_CM_HC 35. 117.0 # wlj - angle_coeff @angle:HC_CM_NA 35. 119.1 # copy from above for CytH+ (jtr 5-14-91) - angle_coeff @angle:HC_CM_N§ 35. 119.1 # - angle_coeff @angle:HC_CO_HC 33. 109.5 # " : HC-CT-HC - wd 6/95 - angle_coeff @angle:HC_CO_N§ 35. 109.5 # - angle_coeff @angle:HC_CS_CB 35. 126.8 # - angle_coeff @angle:HC_CS_CW 35. 126.8 # - angle_coeff @angle:HC_CT_Br 51. 107.6 # wlj - angle_coeff @angle:HC_CT_C+ 35.0 105.0 # wlj - angle_coeff @angle:HC_CT_C2 35. 109.5 # Added DSM (from C -CT-HC) - angle_coeff @angle:HC_CT_CQ 35. 109.5 # MKD synonym for HC-CT-CA - angle_coeff @angle:HC_CT_CU 35. 110.3 # MKD MP2(full)/6-311G(d,p) - 3-methylisoxazole - angle_coeff @angle:HC_CT_CZ 35. 108.5 # wlj - angle_coeff @angle:HC_CT_Cl 51. 107.6 # " see also JACS 121,9198 - angle_coeff @angle:HC_CT_F~ 40. 107.0 # wlj - angle_coeff @angle:HC_CT_HC 33. 107.8 # CHARMM 22 - angle_coeff @angle:HC_CT_I~ 75. 111.0 # wlj - angle_coeff @angle:HC_CT_N2 35. 109.5 # - angle_coeff @angle:HC_CT_N3 35. 109.5 # - angle_coeff @angle:HC_CT_NA 35. 109.5 # copy from above for CytH+ (jtr 5-14-91) - angle_coeff @angle:HC_CT_NC 35. 109.5 # - angle_coeff @angle:HC_CT_NE 35. 109.5 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:HC_CT_NM 35. 109.5 # - angle_coeff @angle:HC_CT_NO 35. 105.0 # wlj nitro - angle_coeff @angle:HC_CT_NT 35. 109.5 # JACS 115, 9620 (93) - angle_coeff @angle:HC_CT_NY 35. 109.5 # jtr: neutral ARG - angle_coeff @angle:HC_CT_NZ 35. 108.5 # wlj 10/04 isonitrile - angle_coeff @angle:HC_CT_N~ 35. 109.5 # - angle_coeff @angle:HC_CT_N§ 35. 109.5 # jtr (12/7/01) - angle_coeff @angle:HC_CT_OH 35. 109.5 # - angle_coeff @angle:HC_CT_OS 35.0 109.5 # SUG - angle_coeff @angle:HC_CT_P+ 41. 109.5 # " - angle_coeff @angle:HC_CT_P~ 41. 109.5 # wlj 11/95 MM3 based JACS 114, 8536 (92) - angle_coeff @angle:HC_CT_SH 35. 109.5 # - angle_coeff @angle:HC_CT_S~ 35. 109.5 # - angle_coeff @angle:HC_CY_CA 35. 114.0 # " - angle_coeff @angle:HC_CY_CP 35. 114.0 # " - angle_coeff @angle:HC_CY_CT 35. 114.3 # " - angle_coeff @angle:HC_CY_C^ 37.5 110.0 # " - angle_coeff @angle:HC_CY_HC 35. 114.3 # " - angle_coeff @angle:HC_CY_NT 35. 114.3 # nev, copy from HC-CY-CT rcr HIVRT - angle_coeff @angle:HC_CY_N^ 35. 111.0 # " - angle_coeff @angle:HC_CY_N~ 35. 108.0 # " - angle_coeff @angle:HC_CY_O^__1 37.5 114.0 # " - angle_coeff @angle:HC_CY_O^__2 37.5 117.2 # " - angle_coeff @angle:HC_CY_S~ 37.5 108.0 # " - angle_coeff @angle:HC_CZ_CZ 112. 180. # do 1/99 - JPOC, 9, 191(1996) - angle_coeff @angle:HC_C~_HC 35. 115.0 # wlj check - angle_coeff @angle:HC_C~_N~ 40. 114. # wlj - angle_coeff @angle:HC_C~_OH 40. 115. # " - angle_coeff @angle:HC_C~_OS 40. 115. # " - angle_coeff @angle:HO_OH_DM 10.0 109.47 # wlj - angle_coeff @angle:HO_OH_P~ 55.0 108.5 # SUG(OL) - angle_coeff @angle:HO_OH_Zn 100. 126. # - angle_coeff @angle:HS_SH_HS 35. 92.07 # - angle_coeff @angle:HS_SH_LP 150. 96.7 # - angle_coeff @angle:H~_N2_CR 35. 120. # MKD MP2(full)/aug-ccpVTZ - aminoimidazol - angle_coeff @angle:H~_N2_H~ 35. 120. # MKD MP2(full)/aug-ccpVTZ - aminoimidazol, changed from 113.0 - angle_coeff @angle:H~_N3_H~ 43.6 109.5 # wlj - angle_coeff @angle:H~_NE_CT 35. 123.2 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:H~_NE_C~ 35. 112.5 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:H~_NT_H~ 43.6 106.4 # wlj MM3 based - angle_coeff @angle:H~_NY_H~ 43.6 106.4 # jtr: neutral ARG - angle_coeff @angle:H~_N~_H~ 35. 120. # ADE,CYT,GUA,GLN,ASN ** - angle_coeff @angle:H~_N~_OH 35. 110.2 # wlj - angle_coeff @angle:H~_N~_SY 100.0 111.0 # - angle_coeff @angle:H~_Si_CA 30. 110.0 # wlj - angle_coeff @angle:H~_Si_CT 28. 110.5 # wlj fit to expt - angle_coeff @angle:H~_Si_H~ 33. 109.0 # wlj fit to expt - angle_coeff @angle:H~_Si_OH 35. 111.0 # wlj - angle_coeff @angle:H~_Si_OS 35. 111.0 # wlj - angle_coeff @angle:H~_Si_Si 25. 110.5 # wlj - angle_coeff @angle:I~_Si_CT 35. 110.5 # wlj - angle_coeff @angle:LP_N=_C! 150.0 120.0 # - angle_coeff @angle:LP_N=_C= 150.0 120.0 # - angle_coeff @angle:LP_N=_CA 150.0 120.0 # - angle_coeff @angle:LP_N=_CM 150.0 120.0 # - angle_coeff @angle:LP_N=_N= 150.0 120.0 # - angle_coeff @angle:LP_NB_CP 150.0 128.0 # - angle_coeff @angle:LP_NB_CR 150.0 128.0 # - angle_coeff @angle:LP_NB_CU 150.0 128.0 # - angle_coeff @angle:LP_NB_CV 150.0 128.0 # - angle_coeff @angle:LP_NB_NH 150.0 128.0 # - angle_coeff @angle:LP_NB_NS 150.0 128.0 # - angle_coeff @angle:LP_NB_NX 150.0 128.0 # - angle_coeff @angle:LP_NB_OA 150.0 128.0 # - angle_coeff @angle:LP_NB_SA 150.0 128.0 # - angle_coeff @angle:LP_NC_C! 150.0 120.0 # - angle_coeff @angle:LP_NC_C= 150.0 120.0 # - angle_coeff @angle:LP_NC_CA 150.0 120.0 # wlj 7/14 - angle_coeff @angle:LP_NC_CB 150.0 120.0 # - angle_coeff @angle:LP_NC_CM 150.0 120.0 # - angle_coeff @angle:LP_NC_CQ 150.0 120.0 # - angle_coeff @angle:LP_NC_CT 150.0 120.0 # - angle_coeff @angle:LP_NC_CZ 150.0 120.0 # - angle_coeff @angle:LP_NC_C° 150.0 120.0 # - angle_coeff @angle:LP_NC_H~ 150.0 120.0 # - angle_coeff @angle:LP_NC_NC 150.0 120.0 # - angle_coeff @angle:LP_NC_OH 150.0 120.0 # - angle_coeff @angle:LP_NC_OS 150.0 120.0 # - angle_coeff @angle:LP_NC_S~ 150.0 120.0 # - angle_coeff @angle:LP_NZ_CZ 150.0 180.0 # - angle_coeff @angle:LP_OA_CB 150.0 126.0 # - angle_coeff @angle:LP_OA_CR 150.0 126.0 # - angle_coeff @angle:LP_OA_CW 150.0 126.0 # - angle_coeff @angle:LP_OA_NB 150.0 126.0 # - angle_coeff @angle:LP_SA_CB 150.0 134.0 # - angle_coeff @angle:LP_SA_CP 150.0 134.0 # - angle_coeff @angle:LP_SA_CR 150.0 134.0 # - angle_coeff @angle:LP_SA_NB 150.0 134.0 # - angle_coeff @angle:LP_SH_LP 10. 160.0 # - angle_coeff @angle:LP_S~_LP 10. 160.0 # - angle_coeff @angle:LP_S~_S~ 150. 96.7 # - angle_coeff @angle:N2_CA_N2 70. 120. # ARG(OL) - angle_coeff @angle:N2_CA_NA 70. 116.0 # GUA - angle_coeff @angle:N2_CA_NC 70. 119.3 # ADE,GUA - angle_coeff @angle:N2_CQ_NC 70. 119.3 # wlj - angle_coeff @angle:N2_CQ_N~ 70. 116.0 # wlj - angle_coeff @angle:N2_CR_NA 70. 126.65 # MKD MP2(full)/aug-ccpVTZ - aminoimidazol - angle_coeff @angle:N2_CZ_NZ 150. 180. # wlj - angle_coeff @angle:N=_C=_HC 35. 120.0 # wlj imine check - angle_coeff @angle:N=_C~_HC 35. 116.0 # wlj imine - check - angle_coeff @angle:NA_C!_CA 63. 119.8 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:NA_C!_NA 63. 115.7 # MKD MP2(full)/6-311G(d,p) new only give NA-C!-NX in paper? - angle_coeff @angle:NA_C!_NC 63. 116.2 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:NA_CA_NB 70. 123.3 # Added DSM (from NA-CA-NC) - angle_coeff @angle:NA_CA_NC 70. 123.3 # GUA - angle_coeff @angle:NA_CB_CS 70. 107.7 # wlj/ah - angle_coeff @angle:NA_CB_NC 70. 126.2 # wlj - angle_coeff @angle:NA_CK_H5 35. 123.05 # - angle_coeff @angle:NA_CK_NB 70. 113.9 # wlj - angle_coeff @angle:NA_CM_CT 70. 120. # hept, copy from PHE(OL) rcr HIVRT - angle_coeff @angle:NA_CM_H4 35. 119.1 # - angle_coeff @angle:NA_CM_NC 70. 123.3 # GUA - angle_coeff @angle:NA_CM_N~ 70. 120.0 # wlj - angle_coeff @angle:NA_CM_OS 70. 120. # hept, copy from CA-CA-OS rcr HIVRT - angle_coeff @angle:NA_CP_NA 70. 110.75 # HISP(OL) - angle_coeff @angle:NA_CP_NB 70. 111.6 # HIS(OL) - angle_coeff @angle:NA_CR_CA 70. 125.0 # wlj - angle_coeff @angle:NA_CR_CT 70. 125.0 # wlj - angle_coeff @angle:NA_CR_NA 70. 106.7 # MKD MP2(full)/aug-ccpVTZ - aminoimidazol,HIP - angle_coeff @angle:NA_CR_NB__1 70. 110.5 # MKD MP2(full)/6-311G(d,p) changed from 120.0 - angle_coeff @angle:NA_CR_NB__2 70. 114.0 # wlj ai purine 6/14 - angle_coeff @angle:NA_CR_NB__3 70. 110.5 # MKD MP2(full)/6-311G(d,p) changed from 120.0 - angle_coeff @angle:NA_CR_NC 70. 126.2 # wlj - angle_coeff @angle:NA_CR_SY 70. 120. # wlj - angle_coeff @angle:NA_CT_C~ 63. 109.6 # MKD MP2/6-311G(d,p) - angle_coeff @angle:NA_CW_CS 70. 107.7 # wlj/nm - angle_coeff @angle:NA_CW_NT 60. 121.5 # JT-R 2014/04 amino pyrrole MP2/aug-cc-pVTZ - angle_coeff @angle:NA_CW_OH 65. 122.0 # JT-R 2014/04 hydroxy pyrrole MP2/aug-cc-pVTZ - angle_coeff @angle:NA_CW_OS 60. 120.0 # JT-R 2014/04 methoxy pyrrole MP2/aug-cc-pVTZ - angle_coeff @angle:NA_CW_SH 65. 122.0 # JT-R 2014/04 thiol pyrrole MP2/aug-cc-pVTZ - angle_coeff @angle:NA_CW_S~ 65. 122.0 # JT-R 2014/04 thiomethyl pyrrole MP2/aug-cc-pVTZ - angle_coeff @angle:NA_C~_NA 70. 118.6 # copy from above for CytH+ (jtr 5-14-91) - angle_coeff @angle:NA_C~_O~ 80. 120.6 # URA(2),GUA - angle_coeff @angle:NA_NB_DM 10.0 125. # wlj - angle_coeff @angle:NB_CB_N~ 70. 126.2 # wlj - angle_coeff @angle:NB_CK_H5 35. 123.05 # - angle_coeff @angle:NB_CR_CT 70. 125.0 # wlj - angle_coeff @angle:NB_CR_NB 70. 112.2 # MKD MP2(full)/6-311++G(d,p) - negatively charged tetrazole - angle_coeff @angle:NB_CR_NT 70. 126.1 # wlj - angle_coeff @angle:NB_CR_N~ 70. 126.2 # wlj - angle_coeff @angle:NB_CR_OA 70. 115.0 # JT-R oxatriazoles - angle_coeff @angle:NB_CR_OS 70. 115.0 # " - angle_coeff @angle:NB_CR_SA 70. 115.0 # " - angle_coeff @angle:NB_CR_SY 70. 120. # wlj - angle_coeff @angle:NB_CR_S~__1 70. 113.6 # wlj - angle_coeff @angle:NB_CR_S~__2 70. 115.0 # " - angle_coeff @angle:NB_CR_S~__3 70. 113.6 # wlj - angle_coeff @angle:NB_CU_CS 70. 111.9 # " - angle_coeff @angle:NB_CU_CT 70. 118.9 # " - angle_coeff @angle:NB_CU_CZ 70. 118.9 # - angle_coeff @angle:NB_CU_HA 35. 118.9 # " - angle_coeff @angle:NB_CV_CT 70. 124.5 # wlj - angle_coeff @angle:NB_CW_CS 70. 111.9 # " - angle_coeff @angle:NB_CW_CT 70. 118.9 # " - angle_coeff @angle:NB_NA_CA 70. 118.4 # " - angle_coeff @angle:NB_NA_CT 70. 118.4 # " - angle_coeff @angle:NB_NA_CW__1 56. 113.1 # " - angle_coeff @angle:NB_NA_CW__2 56. 111.4 # wlj 6/13 - angle_coeff @angle:NB_NA_H~ 56. 119.3 # " wlj 6/13 - angle_coeff @angle:NB_NB_DM 10.0 125. # wlj - angle_coeff @angle:NB_NB_NA 70. 107.0 # wlj 6/13 - angle_coeff @angle:NB_NB_NB 70. 109.4 # MKD MP2(full)/6-311++G(d,p) - negatively charged tetrazole - angle_coeff @angle:NB_NB_OA 70. 110.0 # JT-R oxatriazoles - angle_coeff @angle:NB_NB_SA 70. 114.0 # JT-R thiatriazole - angle_coeff @angle:NB_NX_CW 56. 113.1 # MKD synonym for NB-NA-CW - angle_coeff @angle:NB_OA_CR 70. 101.3 # JT-R oxatriazoles - angle_coeff @angle:NB_OA_NB 70. 103.4 # JT-R oxatriazole - angle_coeff @angle:NB_OS_CR 70. 101.3 # JT-R oxatriazoles - angle_coeff @angle:NB_OS_DM 10.0 125. # wlj - angle_coeff @angle:NB_SA_NB 70. 87.6 # JT-R thiatriazole - angle_coeff @angle:NB_S~_DM 10.0 130. # wlj - angle_coeff @angle:NC_C!_NC 70. 126.3 # MKD MP2(full)/6-311G(d,p) new - angle_coeff @angle:NC_CA_CT 70. 116.0 # wlj - angle_coeff @angle:NC_CA_CY 70. 116.0 # copy of above for cpr-pyridine JT-R 2014/04 - angle_coeff @angle:NC_CA_Cl 75. 120.0 # nev, copy from CA-CA-Cl rcr HIVRT - angle_coeff @angle:NC_CA_HA 35. 116.0 # wlj 12/96 based on pyridine - angle_coeff @angle:NC_CA_NT 70. 116.0 # nev, copy from NC-CA-CT rcr HIVRT - angle_coeff @angle:NC_CA_NY 70. 124.1 # jtr: neutral ARG - angle_coeff @angle:NC_CA_N~ 70. 118.0 # wlj 6/14 ai - angle_coeff @angle:NC_CA_OH 70. 120. # wlj - angle_coeff @angle:NC_CA_OS 70. 120.0 # MKD MP2(full)/6-311G(d,p) - angle_coeff @angle:NC_CA_SH 70. 117.0 # JT-R 2014/04 thiol pyridine MP2/aug-cc-pVTZ - angle_coeff @angle:NC_CA_S~ 70. 117.0 # JT-R 2014/04 thiomethyl pyridine MP2/aug-cc-pVTZ - angle_coeff @angle:NC_CI_NC 70. 129.1 # ADE - angle_coeff @angle:NC_CM_N~ 70. 118.0 # wlj 6/14 ai - angle_coeff @angle:NC_CQ_CT 70. 115.5 # wlj - angle_coeff @angle:NC_CQ_NC 70. 129.1 # - angle_coeff @angle:NC_C~_HC__1 35. 122.0 # wlj - angle_coeff @angle:NC_C~_HC__2 35. 116.0 # wlj imine - check - angle_coeff @angle:NC_C~_NA 70. 118.6 # - angle_coeff @angle:NC_C~_O~ 80. 122.5 # CYT - angle_coeff @angle:NC_NZ_NZ 100. 180.0 # wlj azide - angle_coeff @angle:NE_C~_NE 70. 105.8 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:NM_C~_O~ 80. 122.9 # - angle_coeff @angle:NO_ON_DM 10.0 109.5 # wlj - angle_coeff @angle:NS_CT_HC 35. 109.5 # MKD synonym for HC-CT-NA - angle_coeff @angle:NS_CW_HA 35. 121.6 # MKD synonym for NA-CW-HA - angle_coeff @angle:NT_CT_S~ 50. 114.7 # nev, copy from CT-CT-S rcr HIVRT - angle_coeff @angle:NT_C~_CT 70. 116.0 # nev, copy from CT-C -CT rcr HIVRT - angle_coeff @angle:NT_C~_CW 70. 116.0 # bhap, copy from CT-C -CT rcr HIVRT - angle_coeff @angle:NT_C~_O~ 80. 120.4 # nev, copy from CT-C -O rcr HIVRT - angle_coeff @angle:NT_NT_H~ 35.0 106.0 # wlj 1/14 - angle_coeff @angle:NT_SY_CT 62.0 102.0 # nev, copy from CT-SY-CT rcr HIVRT - angle_coeff @angle:NX_C!_CA 63. 119.8 # MKD synonym for NA-C!-CA - angle_coeff @angle:NX_C!_NA 63. 115.7 # MKD synonym for NA-C!-NA - angle_coeff @angle:NX_C!_NC 63. 116.2 # MKD synonym for NA-C!-NC - angle_coeff @angle:NX_CW_CS 70. 107.7 # MKD synonym for NA-CW-CS - angle_coeff @angle:NX_CW_HA 35. 121.6 # MKD synonym for HA-CW-NA - angle_coeff @angle:NY_CA_NY 70. 111.8 # jtr: neutral ARG - angle_coeff @angle:NZ_CZ_DM 10.0 90.0 # wlj - angle_coeff @angle:N^_CT_CT 80. 110.0 # " - angle_coeff @angle:N^_CT_C~ 80. 113.0 # " - angle_coeff @angle:N^_CT_HC 35. 109.5 # " - angle_coeff @angle:N^_CY_S~ 55. 109.0 # " - angle_coeff @angle:N^_C^_CY 70. 91.0 # " - angle_coeff @angle:N^_C^_O~ 80. 134.0 # " - angle_coeff @angle:N~_C=_NA 70. 116.0 # GUA - angle_coeff @angle:N~_C=_NC 70. 119.3 # ADE,GUA - angle_coeff @angle:N~_CA_HA 35. 119.1 # wlj - angle_coeff @angle:N~_CQ_NC 70. 123.3 # wlj - angle_coeff @angle:N~_CT_C2 80. 109.7 # Added DSM (from N -CT-C3) - angle_coeff @angle:N~_CT_OS 50. 109.5 # lac, copy from CT-CT-OS rcr HIVRT - angle_coeff @angle:N~_CY_C^ 70. 117.0 # " - angle_coeff @angle:N~_C~_N~ 70. 114.2 # copy from above for Urea (jtr 5-14-91) - angle_coeff @angle:N~_C~_O~ 80. 122.9 # AA(OL) - angle_coeff @angle:N~_C~_S= 70. 127.0 # wlj mod 9/08 - angle_coeff @angle:N~_OH_HO 49. 105.4 # wlj - angle_coeff @angle:N~_OS_CB 70. 104.5 # " - angle_coeff @angle:N~_SY_CA 100. 103.0 # - angle_coeff @angle:N~_SY_CT 100.0 103.0 # - angle_coeff @angle:N~_Zn_N~ 20. 109.5 # - angle_coeff @angle:N~_Zn_O~ 20. 109.5 # - angle_coeff @angle:N§_CB_NC 70. 126.2 # GUA,ADE - angle_coeff @angle:N§_CE_NB 70. 113.9 # ADE,GUA - angle_coeff @angle:N§_CH_OS 80.0 109.5 # SUG - angle_coeff @angle:N§_CK_H5 35. 123.05 # - angle_coeff @angle:N§_CK_NB 70. 113.9 # - angle_coeff @angle:N§_CM_CT 70. 120. # hept, copy from PHE(OL) rcr HIVRT - angle_coeff @angle:N§_CM_H4 35. 119.1 # jtr 12/11/01 - angle_coeff @angle:N§_CM_OS 70. 120. # hept, copy from CA-CA-OS rcr HIVRT - angle_coeff @angle:N§_CO_OS 50. 109.5 # jtr (12/7/01) - angle_coeff @angle:N§_CT_OS 50. 109.5 # - angle_coeff @angle:N§_C~_NA 70. 115.4 # URA - angle_coeff @angle:N§_C~_NC 70. 118.6 # CYT - angle_coeff @angle:N§_C~_O~ 80. 120.9 # URA,CYT - angle_coeff @angle:O2_C~_O2 80. 126.0 # GLU(OL) SCH JPC 79,2379 - angle_coeff @angle:O2_P~_O2 140.0 119.9 # SUG(OL) - angle_coeff @angle:O2_P~_OH 45.0 108.23 # SUG(OL) - angle_coeff @angle:O2_P~_OS 100.0 108.23 # SUG(OL) - angle_coeff @angle:OA_CW_C= 60. 117.1 # JT-R 2014/04 furan MP2/aug-cc-pVTZ - angle_coeff @angle:OA_CW_CM 60. 117.1 # JT-R 2014/04 furan MP2/aug-cc-pVTZ - angle_coeff @angle:OA_CW_CS 70. 109.8 # JT-R 2014/04 furan MP2/aug-cc-pVTZ was using 70,110.6 wlj - angle_coeff @angle:OA_CW_HA 35. 113.4 # wlj furan - angle_coeff @angle:OA_CW_NT 60. 116.8 # JT-R 2014/04 furan MP2/aug-cc-pVTZ - angle_coeff @angle:OA_CW_OH 60. 115.0 # JT-R 2014/04 furan MP2/aug-cc-pVTZ - angle_coeff @angle:OA_CW_OS 60. 115.9 # JT-R 2014/04 furan MP2/aug-cc-pVTZ - angle_coeff @angle:OA_CW_SH 60. 116.3 # JT-R 2014/04 furan MP2/aug-cc-pVTZ - angle_coeff @angle:OA_CW_S~ 60. 116.8 # JT-R 2014/04 furan MP2/aug-cc-pVTZ - angle_coeff @angle:OH_CO_HC 35.0 109.5 # " : HC-CT-OS - wd 6/95 Glucose - angle_coeff @angle:OH_CP_CS 65. 127.7 # JT-R 2014/04 hydroxy thiophene MP2/aug-cc-pVTZ was using 70,120.0 wlj - angle_coeff @angle:OH_CW_CS 65. 130.0 # JT-R 2014/04 hydroxy pyrrole MP2/aug-cc-pVTZ was using 70,120.0 wlj - angle_coeff @angle:OH_HO_DM 10.0 109.47 # wlj - angle_coeff @angle:OH_P~_OH 45.0 102.6 # SUG(OL) - angle_coeff @angle:OH_P~_OS 45.0 102.6 # SUG(OL) - angle_coeff @angle:OH_SY_CA 75.0 96.4 # - angle_coeff @angle:OH_SY_CT 75.0 96.4 # - angle_coeff @angle:ON_NO_ON 80. 125.0 # wlj nitro - angle_coeff @angle:ON_N~_ON 80. 120.0 # wlj nitrate anion - angle_coeff @angle:OS_B~_OS 92.6 104.5 # wlj - temp borate B3LYP - angle_coeff @angle:OS_CB_CB 70. 110.6 # wlj - angle_coeff @angle:OS_CM_HC 35. 114.5 # - angle_coeff @angle:OS_CO_CT 50. 109.5 # hexopyranoses : CT-CT-OS - wd 3/95 Glucose - angle_coeff @angle:OS_CO_HC 35.0 109.5 # " : HC-CT-OS - wd 6/95 Glucose - angle_coeff @angle:OS_CO_OH 92.6 111.55 # Ha,CarbRes 180,207(88)Merz,JCC 15,1019 (94) - angle_coeff @angle:OS_CO_OS 92.6 111.55 # ACETAL - wlj 2/93 - angle_coeff @angle:OS_CW_C= 70. 110.0 # wlj furan - angle_coeff @angle:OS_CW_CS 60. 130.0 # JT-R 2014/04 methoxy pyrrole MP2/aug-cc-pVTZ was using 70,110.6 wlj - angle_coeff @angle:OS_C~_CA 81. 111.4 # wlj - angle_coeff @angle:OS_C~_CT 81. 111.4 # " - angle_coeff @angle:OS_C~_N~ 81. 111.4 # bhap, copy from OS-C -CT rcr HIVRT - angle_coeff @angle:OS_P~_OS 45.0 102.6 # SUG(OL) - angle_coeff @angle:OS_SY_F~ 62.0 107.0 # - angle_coeff @angle:OS_SY_OY 62.0 107.0 # - angle_coeff @angle:OS_Si_OS 60. 110.0 # wlj - angle_coeff @angle:OU_U~_OU 150.0 180.0 # J Phys Chem 97, 5685 (1993) - angle_coeff @angle:OY_SY_CA 74. 107.2 # - angle_coeff @angle:OY_SY_CT 74.0 108.9 # - angle_coeff @angle:OY_SY_F~ 62.0 106.2 # wlj 9/19 - angle_coeff @angle:OY_SY_NT 74.0 108.9 # nev, copy from OY-SY-CT rcr HIVRT - angle_coeff @angle:OY_SY_N~ 120.0 107.0 # - angle_coeff @angle:OY_SY_OH 74.0 108.7 # - angle_coeff @angle:OY_SY_OY__1 104.0 123.0 # wlj 9/19 from MeSO2F - angle_coeff @angle:OY_SY_OY__2 104.0 119.0 # - angle_coeff @angle:OY_SZ_CT 74.0 107.0 # - angle_coeff @angle:OY_SZ_DM 10.0 90. # dummy - angle_coeff @angle:O~_C~_Br 75. 119.0 # wlj - angle_coeff @angle:O~_C~_Cl 75. 119.0 # wlj - angle_coeff @angle:O~_C~_HC 35. 123.0 # wlj - angle_coeff @angle:O~_C~_NE 70. 127.5 # MKD MP2(full)/6-311G(d,p) - hydantoin - angle_coeff @angle:O~_C~_O2 80. 126.0 # adk - angle_coeff @angle:O~_C~_OH 80. 121.0 # RCOOH wlj 2/15/95 - angle_coeff @angle:O~_C~_OS 83. 123.4 # J.Comp.Chem.1990,11,1181 for SKF8 - angle_coeff @angle:O~_C~_O~ 80. 126.0 # COO- terminal residues - angle_coeff @angle:O~_C°_O~ 160. 180. # wlj 1/23 fro CO2 - check - angle_coeff @angle:O~_P~_OH 100.0 108.23 # SUG(OL) - angle_coeff @angle:O~_P~_OS 100.0 108.23 # SUG(OL) - angle_coeff @angle:P~_CA_CA 85. 119.4 # - angle_coeff @angle:P~_OS_P~ 100. 120.5 # - angle_coeff @angle:S=_C~_HC 35. 127.0 # wlj - angle_coeff @angle:SA_CP_C! 63. 121.7 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:SA_CP_C= 70. 121.4 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_CM 70. 121.4 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_CS 70. 111.0 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:SA_CP_CT 70. 121.4 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_CV 70. 111.0 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:SA_CP_CY 70. 121.1 # JT-R 2014/04 cyclopropyl thiophene MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_HA 35. 120.0 # MKD New Thiophene MP2(full)/6-311G(d,p) - angle_coeff @angle:SA_CP_NT 70. 120.8 # JT-R 2014/04 amino thiophene MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_OH 70. 120.3 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_OS 60. 120.3 # JT-R 2014/04 methoxy thiophene MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_SH 65. 121.6 # JT-R 2014/04 thiophene thiol MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CP_S~ 65. 121.6 # JT-R 2014/04 thiophene thioethers MP2/aug-cc-pVTZ - angle_coeff @angle:SA_CR_HA 35. 125.0 # wlj 12/07 - angle_coeff @angle:SA_CW_CT 70. 125.0 # wlj 1/09 - angle_coeff @angle:SH_CW_CS 65. 130.0 # JT-R 2014/04 thiol pyrrole MP2/aug-cc-pVTZ was using 70,120.0 wlj - angle_coeff @angle:SH_HS_DM 10.0 109.47 # wlj - angle_coeff @angle:SY_CA_CA 85. 119.4 # - angle_coeff @angle:SY_CT_F~ 50. 109.5 # bhap, copy from CT-CT-F rcr HIVRT - angle_coeff @angle:SY_CT_HC 35.0 109.5 # - angle_coeff @angle:SY_NT_H~ 35.0 115.0 # bhap, adjusted from CT-NT-H rcr HIVRT - angle_coeff @angle:SY_N~_CT 50. 120.0 # - angle_coeff @angle:SY_OH_HO 74.0 110.0 # - angle_coeff @angle:SZ_CT_HC 35.0 109.5 # - angle_coeff @angle:Si_CT_HC 35. 110.9 # wlj fit to expt - angle_coeff @angle:Si_OH_HO 40. 117.0 # wlj - angle_coeff @angle:Si_OS_Si 20. 145.0 # wlj - angle_coeff @angle:S~_CA_CA 85. 119.4 # thioanisole copy from SY-CA-CA rcr HIVRT - angle_coeff @angle:S~_CB_CB 70. 111.0 # wlj - angle_coeff @angle:S~_CM_CM 85. 119.4 # hept, copy from SY-CA-CA rcr HIVRT - angle_coeff @angle:S~_CM_NA 85. 119.4 # hept, copy from SY-CA-CA rcr HIVRT - angle_coeff @angle:S~_CM_N§ 85. 119.4 # hept, copy from SY-CA-CA rcr HIVRT - angle_coeff @angle:S~_CR_CT 70. 125.0 # wlj 1/09 - angle_coeff @angle:S~_CR_NT 70. 120.2 # wlj - angle_coeff @angle:S~_CR_N~ 70. 125.0 # wlj 12/07 - angle_coeff @angle:S~_CW_CS 65. 130.0 # JT-R 2014/04 thiomethyl pyrrole MP2/aug-cc-pVTZ was 70,111.0 wlj - angle_coeff @angle:S~_CW_CV 70. 111.0 # wlj - angle_coeff @angle:S~_CW_HA 35. 125.0 # wlj 12/07 - angle_coeff @angle:S~_CW_N~ 70. 125.0 # wlj 12/07 - angle_coeff @angle:S~_CZ_CZ 140. 180. # wlj 9/06 - angle_coeff @angle:YC_CY_CY 30.0 79.2 # " - angle_coeff @angle:tipH_tipO_tipH 55.00 104.52 # TIP3/4/5P/F H-O-H - angle_coeff @angle:spcH_spcO_spcH 55.00 109.47 # SPC-SPC/E H-O-H - angle_coeff @angle:opcH_opcO_opcH 55.00 103.6 # OPC H-O-H - } # (end of angle_coeffs) - - write_once("Data Angles By Type") { - @angle:C£_C2_CH @atom:*_b*_aC**_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C£_CB_CA @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C£_CB_CC @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCC*_d*_i* - @angle:C£_CB_CD @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCD*_d*_i* - @angle:C£_CB_CN @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCN*_d*_i* - @angle:C£_CC_NA @atom:*_b*_aC**_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:C£_CG_NA @atom:*_b*_aC**_d*_i* @atom:*_b*_aCG*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:C£_CT_CT @atom:*_b*_aC**_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C£_CT_HC @atom:*_b*_aC**_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C2_C£_CB @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:C2_C£_CC @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCC*_d*_i* - @angle:C2_C£_CG @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCG*_d*_i* - @angle:C2_C£_CW @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CB_C£_CG @atom:*_b*_aCB*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCG*_d*_i* - @angle:CB_C£_CT @atom:*_b*_aCB*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CB_C£_CW @atom:*_b*_aCB*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CT_C£_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:HC_C£_CB @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:HC_C£_CW @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:Br_CM_HC @atom:*_b*_aBr*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:Br_CT_Br @atom:*_b*_aBr*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:Br_Si_CT @atom:*_b*_aBr*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:B~_OS_CT @atom:*_b*_aB~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C!_C!_NA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:C!_C!_NC @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:C!_C=_C= @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:C!_C=_HA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:C!_CA_C! @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:C!_CA_HA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:C!_CA_NC @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:C!_CA_OH @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:C!_CB_CB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:C!_CR_NA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:C!_CR_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:C!_CR_OS @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C!_CV_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:C!_CW_NA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:C!_CW_NS @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNS*_d*_i* - @angle:C!_CW_OS @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C!_NA_CW @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:C!_NA_H~ @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:C!_NA_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:C!_NC_DM @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:C!_NC_NC @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:C!_NE_C~ @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:C!_NX_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNX*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:C!_N~_S~ @atom:*_b*_aC!*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:C2_C2_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C2_C2_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C2_C2_CA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C2_C2_CH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C2_C2_CO @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCO*_d*_i* - @angle:C2_C2_F~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:C2_C2_N2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN2*_d*_i* - @angle:C2_C2_N3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN3*_d*_i* - @angle:C2_C2_NT @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:C2_C2_N~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:C2_C2_OH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:C2_C2_OS @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C2_C2_S~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:C2_C7_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C2_C7_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C2_C8_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C2_C8_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C2_C8_CH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C2_CA_CA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C2_CA_CB @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:C2_CA_CD @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCD*_d*_i* - @angle:C2_CC_CF @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCF*_d*_i* - @angle:C2_CC_CG @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCG*_d*_i* - @angle:C2_CC_CV @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:C2_CC_CW @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:C2_CC_NA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:C2_CC_NB @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:C2_CD_CD @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCD*_d*_i* - @angle:C2_CH_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C2_CH_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C2_CH_CA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C2_CH_CH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C2_CH_NT @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:C2_CH_N~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:C2_CH_N§ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:C2_CH_OH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:C2_CH_OS @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C2_CO_OS @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C2_CS_CC @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCC*_d*_i* - @angle:C2_CS_CG @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCG*_d*_i* - @angle:C2_CS_CW @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:C2_CT_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C2_CT_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C2_CT_NT @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:C2_C~_N~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:C2_C~_O2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* - @angle:C2_C~_O~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:C2_N2_CA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C2_N2_H2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH2*_d*_i* - @angle:C2_N2_H3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH3*_d*_i* - @angle:C2_N3_H3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aH3*_d*_i* - @angle:C2_NT_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC2*_d*_i* - 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@angle:C2_SH_LP @atom:*_b*_aC2*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aLP*_d*_i* - @angle:C2_S~_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C2_S~_LP @atom:*_b*_aC2*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aLP*_d*_i* - @angle:C2_S~_S~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:C3_C2_C3 @atom:*_b*_aC3*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C3_C2_CH @atom:*_b*_aC3*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C3_C2_CO @atom:*_b*_aC3*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCO*_d*_i* - @angle:C3_C2_CT @atom:*_b*_aC3*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C3_C2_NT @atom:*_b*_aC3*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:C3_C2_OH @atom:*_b*_aC3*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:C3_C2_OS @atom:*_b*_aC3*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C3_C7_C3 @atom:*_b*_aC3*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC3*_d*_i* - 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@angle:C9_C8_CH @atom:*_b*_aC9*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C9_C8_CT @atom:*_b*_aC9*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C9_C8_SY @atom:*_b*_aC9*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aSY*_d*_i* - @angle:C=_C!_C! @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:C=_C!_CR @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:C=_C!_CS @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:C=_C!_CW @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:C=_C!_NA @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:C=_C!_NX @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNX*_d*_i* - @angle:C=_C=_CT @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C=_C=_HA @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:C=_C=_HC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C=_CA_NC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:C=_CM_CM @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:C=_CM_C~ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:C=_CM_HA @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:C=_CM_HC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C=_CM_OH @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:C=_CM_OS @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C=_CT_HC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C=_CZ_CZ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:C=_CZ_NZ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:C=_C|_CT @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C=_C|_HC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C=_C~_CT @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C=_C~_HC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C=_C~_O~ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:C=_N~_H~ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CA_Br_DM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CA_Br_XB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aXB*_d*_i* - @angle:CA_C!_C! @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:CA_C!_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CA_C!_CB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:CA_C!_CR @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:CA_C!_CS @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:CA_C!_CU @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCU*_d*_i* - @angle:CA_C!_CV @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:CA_C!_CW @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CA_C!_NC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CA_C!_NE @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNE*_d*_i* - @angle:CA_C2_CH @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:CA_C=_CM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:CA_C=_HC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CA_CA_Br @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:CA_CA_C! @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:CA_CA_C= @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:CA_CA_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CA_CA_CB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* - 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@angle:CA_CA_SH @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aSH*_d*_i* - @angle:CA_CA_Si @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aSi*_d*_i* - @angle:CA_CB_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CA_CB_CB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:CA_CB_CC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCC*_d*_i* - @angle:CA_CB_CN @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCN*_d*_i* - @angle:CA_CB_CT @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CA_CB_NB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:CA_CB_NC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CA_CC_NA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CA_CD_CD @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCD*_d*_i* - @angle:CA_CF_F~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCF*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:CA_CH_OS @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:CA_CJ_CJ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCJ*_d*_i* - @angle:CA_CM_CM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:CA_CM_CT @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CA_CM_HC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CA_CN_CB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCN*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:CA_CN_NA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCN*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CA_CT_Br @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:CA_CT_C2 @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:CA_CT_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CA_CT_CT @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CA_CT_C~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:CA_CT_F~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:CA_CT_HC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CA_CT_NA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CA_CT_NT @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:CA_CT_N~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:CA_CT_OH @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CA_CT_OS @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:CA_CT_P~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP~*_d*_i* - @angle:CA_CT_S~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:CA_CU_HA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCU*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:CA_CV_CB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:CA_CV_NB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:CA_CW_NA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CA_CY_O^ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* - @angle:CA_CZ_CZ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:CA_CZ_NZ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:CA_Cl_DM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CA_Cl_XC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aXC*_d*_i* - @angle:CA_C|_C| @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* - @angle:CA_C|_HC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CA_C~_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CA_C~_HC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CA_C~_N~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:CA_C~_O2 @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* - @angle:CA_C~_OH @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CA_C~_O~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:CA_F~_DM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aF~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CA_I~_DM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CA_I~_XI @atom:*_b*_aCA*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aXI*_d*_i* - @angle:CA_N2_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CA_N2_CT @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CA_N2_H2 @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH2*_d*_i* - @angle:CA_N2_H3 @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH3*_d*_i* - @angle:CA_N2_H~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CA_N3_CT @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CA_N3_H3 @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aH3*_d*_i* - 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@angle:CF_NB_CP @atom:*_b*_aCF*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCP*_d*_i* - @angle:CF_NB_CR @atom:*_b*_aCF*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:CG_CC_NA @atom:*_b*_aCG*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CG_CC_NB @atom:*_b*_aCG*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:CG_NA_CN @atom:*_b*_aCG*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCN*_d*_i* - @angle:CG_NA_CP @atom:*_b*_aCG*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCP*_d*_i* - @angle:CG_NA_CR @atom:*_b*_aCG*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:CG_NA_H~ @atom:*_b*_aCG*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CH_C2_CH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:CH_C2_NT @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:CH_C2_OH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CH_C2_OS @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:CH_C2_SH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aSH*_d*_i* - @angle:CH_C2_S~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:CH_C7_C2 @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:CH_C7_C3 @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:CH_C7_CH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:CH_C8_C3 @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:CH_C8_CH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:CH_CA_CA @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CH_CH_CH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:CH_CH_NT @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:CH_CH_N~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:CH_CH_N§ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:CH_CH_OH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CH_CH_OS @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:CH_CT_NT @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:CH_C~_N~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:CH_C~_O2 @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* - @angle:CH_C~_OH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CH_C~_OS @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:CH_C~_O~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:CH_NT_C2 @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:CH_NT_C3 @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:CH_NT_CH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:CH_NT_H~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CH_N~_H~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CH_N§_CJ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCJ*_d*_i* - @angle:CH_N§_CK @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCK*_d*_i* - @angle:CH_OH_HO @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:CH_OS_CH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:CH_OS_CO @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* - @angle:CH_OS_HO @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:CH_OS_P~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aP~*_d*_i* - @angle:CJ_CA_N2 @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* - @angle:CJ_CA_NC @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CJ_CJ_N§ @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:CJ_CM_CT @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CJ_C~_NA @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CJ_C~_O~ @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:CJ_N§_CT @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CJ_N§_H~ @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CK_NA_CT @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CK_NA_H~ @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CK_N§_CO @atom:*_b*_aCK*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* - @angle:CK_N§_CT @atom:*_b*_aCK*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CK_N§_H~ @atom:*_b*_aCK*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CM_Br_XB @atom:*_b*_aCM*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aXB*_d*_i* - @angle:CM_C=_C= @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:CM_C=_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CM_C=_C~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:CM_C=_HA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:CM_C=_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CM_C=_N= @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aN=*_d*_i* - @angle:CM_C=_NC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CM_C=_N~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:CM_CA_N2 @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* - @angle:CM_CA_NA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CM_CA_NC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CM_CJ_N§ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:CM_CM_Br @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:CM_CM_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CM_CM_CY @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* - @angle:CM_CM_CZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:CM_CM_Cl @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCl*_d*_i* - @angle:CM_CM_F~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:CM_CM_H4 @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aH4*_d*_i* - @angle:CM_CM_HA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:CM_CM_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CM_CM_NA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CM_CM_N§ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:CM_CM_OH @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CM_CM_OS @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:CM_CT_CA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CM_CT_CM @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:CM_CT_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CM_CT_F~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:CM_CT_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CM_CY_CY @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* - @angle:CM_CY_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CM_CZ_CZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:CM_CZ_NZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:CM_Cl_XC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aXC*_d*_i* - @angle:CM_C~_NA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CM_C~_N~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:CM_C~_O~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:CM_C°_CM @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:CM_C°_O~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC°*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:CM_I~_XI @atom:*_b*_aCM*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aXI*_d*_i* - @angle:CM_NA_H~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CM_NC_CB @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:CM_NZ_NZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:CM_N~_H~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CM_N§_CO @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* - @angle:CM_N§_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CM_N§_H~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CM_OH_HO @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:CM_OS_CA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CN_CA_HA @atom:*_b*_aCN*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:CN_NA_CW @atom:*_b*_aCN*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CN_NA_H~ @atom:*_b*_aCN*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CO_CT_CT @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CO_CT_HC @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CO_CT_OH @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CO_OH_HO @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:CO_OS_CT @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CP_C!_C= @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:CP_C!_CA @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CP_C!_NA @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CP_C!_NC @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CP_CM_HC @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CP_CS_C! @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:CP_CS_HA @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:CP_CT_HC @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CP_NA_H~ @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CP_NT_CT @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CP_NT_H~ @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CP_OH_HO @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:CP_OS_CT @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CP_SA_CP @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* - @angle:CP_SA_NB @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:CP_SH_HS @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aHS*_d*_i* - @angle:CP_S~_CT @atom:*_b*_aCP*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CQ_N2_H~ @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CQ_NC_C! @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:CQ_NC_CQ @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* - @angle:CQ_NC_DM @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CQ_NC_NC @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CQ_N~_H~ @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CR_C!_NA @atom:*_b*_aCR*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CR_C!_NC @atom:*_b*_aCR*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CR_CS_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CR_NA_CT @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CR_NA_H~ @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CR_NA_NB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:CR_NB_CB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:CR_NB_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:CR_NB_CV__1 @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:CR_NB_CV__2 @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:CR_NB_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CR_NB_DM @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CR_NB_NB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:CR_NB_OA @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aOA*_d*_i* - @angle:CR_NB_SA @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aSA*_d*_i* - @angle:CR_NC_CQ @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* - @angle:CR_OA_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:CR_OS_CB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:CR_OS_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:CR_OS_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CR_OS_DM @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CR_SA_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:CR_SA_NB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:CR_SY_CT @atom:*_b*_aCR*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CR_S~_CB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:CR_S~_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CR_S~_DM @atom:*_b*_aCR*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CS_C!_NA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CS_C!_NC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CS_CB_CA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CS_CB_CC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCC*_d*_i* - @angle:CS_CB_CD @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCD*_d*_i* - @angle:CS_CB_CN @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCN*_d*_i* - @angle:CS_CP_C! @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:CS_CP_C= @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:CS_CP_CM @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:CS_CP_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CS_CP_CY @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCY*_d*_i* - @angle:CS_CP_HA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:CS_CP_NT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:CS_CP_OS @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:CS_CP_SH @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSH*_d*_i* - @angle:CS_CP_S~ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:CS_CR_NA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CS_CR_NC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CS_CS_C! @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:CS_CS_CP @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* - @angle:CS_CS_HA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:CS_CT_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CS_CT_HC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CS_CU_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCU*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CS_CW_C! @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:CS_CW_CA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CS_CW_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CS_CW_HA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:CS_CW_NS @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNS*_d*_i* - @angle:CS_CW_NT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:CS_C~_O~ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:CS_NZ_NZ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:CS_N~_H~ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CT_Br_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CT_Br_XB @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aXB*_d*_i* - @angle:CT_C+_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_C+_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CT_C2_NT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:CT_C7_C2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:CT_C7_C3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:CT_C7_CH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:CT_C7_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_C8_C2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:CT_C8_C3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:CT_C8_CH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:CT_C8_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_CA_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CT_CC_CV @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:CT_CC_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CT_CC_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CT_CC_NB @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:CT_CH_NT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:CT_CM_C= @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:CT_CM_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_CM_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CT_CO_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CT_CO_N§ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:CT_CO_OH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CT_CS_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CT_CT_Br @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:CT_CT_C+ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* - @angle:CT_CT_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_CT_CZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:CT_CT_Cl @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* - @angle:CT_CT_F~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:CT_CT_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CT_CT_I~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* - @angle:CT_CT_N2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* - @angle:CT_CT_N3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* - @angle:CT_CT_NC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CT_CT_NE @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* - @angle:CT_CT_NM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNM*_d*_i* - @angle:CT_CT_NO @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNO*_d*_i* - @angle:CT_CT_NT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:CT_CT_NY @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNY*_d*_i* - @angle:CT_CT_N~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:CT_CT_N§ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:CT_CT_OH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CT_CT_OS @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:CT_CT_P+ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP+*_d*_i* - @angle:CT_CT_P~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP~*_d*_i* - @angle:CT_CT_SH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSH*_d*_i* - @angle:CT_CT_SY @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSY*_d*_i* - @angle:CT_CT_SZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSZ*_d*_i* - @angle:CT_CT_Si @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSi*_d*_i* - @angle:CT_CT_S~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:CT_CV_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CT_CW_CV @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:CT_CW_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:CT_CW_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CT_CW_OA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOA*_d*_i* - @angle:CT_CX_CX @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aCX*_d*_i* - @angle:CT_CX_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:CT_CY_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_CY_O^__1 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* - @angle:CT_CY_O^__2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* - @angle:CT_CZ_CZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:CT_CZ_NZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:CT_Cl_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CT_Cl_XC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aXC*_d*_i* - @angle:CT_C~_Br @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:CT_C~_CA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:CT_C~_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_C~_Cl @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCl*_d*_i* - @angle:CT_C~_C~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:CT_C~_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CT_C~_NE @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNE*_d*_i* - @angle:CT_C~_NM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNM*_d*_i* - @angle:CT_C~_N~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:CT_C~_O2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* - @angle:CT_C~_OH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:CT_C~_O~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:CT_C~_S= @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aS=*_d*_i* - @angle:CT_F~_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CT_HC_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CT_HC_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:CT_I~_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CT_I~_XI @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aXI*_d*_i* - @angle:CT_N2_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_N2_H3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH3*_d*_i* - @angle:CT_N2_H~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:CT_N3_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_N3_H3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aH3*_d*_i* - @angle:CT_NC_NC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:CT_NC_NZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:CT_NC_ON @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aON*_d*_i* - @angle:CT_NE_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_NE_C~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:CT_NM_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_NO_ON @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNO*_d*_i* @atom:*_b*_aON*_d*_i* - @angle:CT_NT_C2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:CT_NT_C3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:CT_NT_CH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:CT_NT_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCT*_d*_i* - 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@angle:CT_OS_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CT_OS_P~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aP~*_d*_i* - @angle:CT_OS_Si @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSi*_d*_i* - @angle:CT_P+_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP+*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_P~_O2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aO2*_d*_i* - @angle:CT_P~_OS @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:CT_P~_O~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:CT_SH_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:CT_SH_HS @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aHS*_d*_i* - @angle:CT_SH_LP @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aLP*_d*_i* - @angle:CT_SY_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:CT_SY_F~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aF~*_d*_i* - 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@angle:C|_C=_CT @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C|_C=_HC @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C|_C|_C= @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:C|_C|_CT @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C|_C|_CZ @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:C|_C|_C| @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* - @angle:C|_C|_HC @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C~_C2_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C~_C2_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C~_C2_NT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:C~_C2_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:C~_CA_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C~_CA_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_CA_HA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:C~_CA_NC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:C~_CB_CB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:C~_CB_CW @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:C~_CB_NB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:C~_CB_NC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:C~_CD_CD @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCD*_d*_i* - @angle:C~_CH_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C~_CH_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C~_CH_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C~_CH_NT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:C~_CH_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:C~_CJ_CJ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCJ*_d*_i* - @angle:C~_CM_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C~_CM_CJ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCJ*_d*_i* - @angle:C~_CM_CM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:C~_CM_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_CM_CY @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* - @angle:C~_CM_F~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:C~_CM_HA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:C~_CM_HC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C~_CS_CW @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:C~_CT_Br @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:C~_CT_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C~_CT_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_CT_Cl @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* - @angle:C~_CT_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:C~_CT_F~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:C~_CT_HC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:C~_CT_N3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* - @angle:C~_CT_NC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:C~_CT_NE @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* - @angle:C~_CT_NT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:C~_CT_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:C~_CT_OS @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C~_CV_CB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:C~_CV_NB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:C~_CW_CS @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:C~_CW_NA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:C~_CZ_CZ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:C~_CZ_NZ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:C~_C~_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:C~_C~_O~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:C~_N=_C= @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:C~_NA_C! @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:C~_NA_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C~_NA_CM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:C~_NA_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:C~_NA_H~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:C~_NC_C= @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:C~_NC_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C~_NC_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_NE_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:C~_NM_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_NT_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_NZ_NZ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:C~_N~_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C~_N~_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C~_N~_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C~_N~_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C~_N~_CQ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCQ*_d*_i* - @angle:C~_N~_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_N~_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:C~_N~_DM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:C~_N~_H2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH2*_d*_i* - @angle:C~_N~_H~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:C~_N~_OH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:C~_N~_OS @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:C~_N~_S~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:C~_N~_Zn @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aZn*_d*_i* - @angle:C~_N§_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C~_N§_CJ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCJ*_d*_i* - @angle:C~_N§_CM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:C~_N§_CO @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* - @angle:C~_N§_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_N§_H~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:C~_OH_HO @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:C~_OS_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:C~_OS_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC3*_d*_i* - @angle:C~_OS_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C~_OS_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCH*_d*_i* - @angle:C~_OS_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C~_O~_DM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:C°_CM_CA @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:C°_CM_CT @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:C°_CM_F~ @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:C°_CM_HC @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:D3_D3_D3 @atom:*_b*_aD3*_d*_i* @atom:*_b*_aD3*_d*_i* @atom:*_b*_aD3*_d*_i* - @angle:D3_D3_DM @atom:*_b*_aD3*_d*_i* @atom:*_b*_aD3*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:D3_DM_D3 @atom:*_b*_aD3*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aD3*_d*_i* - @angle:DM_Br_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_C=_C= @atom:*_b*_aDM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:DM_C=_CM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:DM_C=_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:DM_CM_C= @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:DM_CM_CM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:DM_CM_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:DM_CZ_CA @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:DM_CZ_CZ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:DM_CZ_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:DM_Cl_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_D3_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aD3*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_DM_Br @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:DM_DM_Cl @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCl*_d*_i* - @angle:DM_DM_D3 @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aD3*_d*_i* - @angle:DM_DM_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_DM_F~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:DM_DM_I~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aI~*_d*_i* - @angle:DM_F~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aF~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_HA_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHA*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_HC_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_HC_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:DM_HO_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHO*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_HS_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHS*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_H~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aH~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_H~_NT @atom:*_b*_aDM*_d*_i* @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:DM_I~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_N3_CA @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:DM_N3_CR @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:DM_N3_CT @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:DM_NT_H~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:DM_N~_H~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:DM_OH_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_ON_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aON*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_OS_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_O~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aO~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_SH_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:DM_S~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:F~_CF_F~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCF*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:F~_CM_F~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:F~_CM_HC @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:F~_CT_F~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:F~_C~_CT @atom:*_b*_aF~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:F~_C~_O~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:F~_Si_CT @atom:*_b*_aF~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:H2_N2_H2 @atom:*_b*_aH2*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH2*_d*_i* - @angle:H3_N2_H3 @atom:*_b*_aH3*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH3*_d*_i* - @angle:H3_N3_H3 @atom:*_b*_aH3*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aH3*_d*_i* - @angle:H3_N~_H3 @atom:*_b*_aH3*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH3*_d*_i* - @angle:H4_CW_NA @atom:*_b*_aH4*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:H5_CQ_NC @atom:*_b*_aH5*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:HA_CA_CW @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:HA_CA_DM @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:HA_CA_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HA_CA_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:HA_CK_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HA_CK_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:HA_CK_N§ @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:HA_CM_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HA_CQ_NC @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:HA_CR_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HA_CR_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:HA_CR_OA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOA*_d*_i* - @angle:HA_CS_CU @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCU*_d*_i* - @angle:HA_CU_CS @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCU*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:HA_CV_CW @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:HA_CV_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:HA_CW_C= @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:HA_CW_CA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:HA_CW_CV @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:HA_CW_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HA_CX_CX @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aCX*_d*_i* - @angle:HA_CX_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HC_C=_C! @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:HC_C=_CW @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:HC_CM_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:HC_CM_NA @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HC_CM_N§ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:HC_CO_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:HC_CO_N§ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:HC_CS_CB @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:HC_CS_CW @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:HC_CT_Br @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:HC_CT_C+ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* - @angle:HC_CT_C2 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:HC_CT_CQ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCQ*_d*_i* - @angle:HC_CT_CU @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCU*_d*_i* - @angle:HC_CT_CZ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:HC_CT_Cl @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* - @angle:HC_CT_F~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:HC_CT_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:HC_CT_I~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* - @angle:HC_CT_N2 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* - @angle:HC_CT_N3 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* - @angle:HC_CT_NA @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:HC_CT_NC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:HC_CT_NE @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* - @angle:HC_CT_NM @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNM*_d*_i* - @angle:HC_CT_NO @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNO*_d*_i* - @angle:HC_CT_NT @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:HC_CT_NY @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNY*_d*_i* - @angle:HC_CT_NZ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:HC_CT_N~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:HC_CT_N§ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:HC_CT_OH @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:HC_CT_OS @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:HC_CT_P+ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP+*_d*_i* - @angle:HC_CT_P~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP~*_d*_i* - @angle:HC_CT_SH @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSH*_d*_i* - @angle:HC_CT_S~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:HC_CY_CA @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:HC_CY_CP @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCP*_d*_i* - @angle:HC_CY_CT @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:HC_CY_C^ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aC^*_d*_i* - @angle:HC_CY_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:HC_CY_NT @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:HC_CY_N^ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN^*_d*_i* - @angle:HC_CY_N~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:HC_CY_O^__1 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* - @angle:HC_CY_O^__2 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* - @angle:HC_CY_S~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:HC_CZ_CZ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:HC_C~_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:HC_C~_N~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:HC_C~_OH @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:HC_C~_OS @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:HO_OH_DM @atom:*_b*_aHO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:HO_OH_P~ @atom:*_b*_aHO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aP~*_d*_i* - @angle:HO_OH_Zn @atom:*_b*_aHO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aZn*_d*_i* - @angle:HS_SH_HS @atom:*_b*_aHS*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aHS*_d*_i* - @angle:HS_SH_LP @atom:*_b*_aHS*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aLP*_d*_i* - @angle:H~_N2_CR @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:H~_N2_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:H~_N3_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:H~_NE_CT @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:H~_NE_C~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* - @angle:H~_NT_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:H~_NY_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNY*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:H~_N~_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:H~_N~_OH @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:H~_N~_SY @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aSY*_d*_i* - @angle:H~_Si_CA @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:H~_Si_CT @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:H~_Si_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:H~_Si_OH @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:H~_Si_OS @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:H~_Si_Si @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aSi*_d*_i* - @angle:I~_Si_CT @atom:*_b*_aI~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:LP_N=_C! @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:LP_N=_C= @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:LP_N=_CA @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:LP_N=_CM @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:LP_N=_N= @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aN=*_d*_i* - @angle:LP_NB_CP @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCP*_d*_i* - @angle:LP_NB_CR @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:LP_NB_CU @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCU*_d*_i* - @angle:LP_NB_CV @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:LP_NB_NH @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNH*_d*_i* - @angle:LP_NB_NS @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNS*_d*_i* - @angle:LP_NB_NX @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNX*_d*_i* - @angle:LP_NB_OA @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aOA*_d*_i* - @angle:LP_NB_SA @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aSA*_d*_i* - @angle:LP_NC_C! @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:LP_NC_C= @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:LP_NC_CA @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:LP_NC_CB @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:LP_NC_CM @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:LP_NC_CQ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* - @angle:LP_NC_CT @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:LP_NC_CZ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:LP_NC_C° @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC°*_d*_i* - @angle:LP_NC_H~ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:LP_NC_NC @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:LP_NC_OH @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:LP_NC_OS @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:LP_NC_S~ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:LP_NZ_CZ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:LP_OA_CB @atom:*_b*_aLP*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:LP_OA_CR @atom:*_b*_aLP*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:LP_OA_CW @atom:*_b*_aLP*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* - @angle:LP_OA_NB @atom:*_b*_aLP*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:LP_SA_CB @atom:*_b*_aLP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:LP_SA_CP @atom:*_b*_aLP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* - @angle:LP_SA_CR @atom:*_b*_aLP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCR*_d*_i* - @angle:LP_SA_NB @atom:*_b*_aLP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:LP_SH_LP @atom:*_b*_aLP*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aLP*_d*_i* - @angle:LP_S~_LP @atom:*_b*_aLP*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aLP*_d*_i* - @angle:LP_S~_S~ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:N2_CA_N2 @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* - @angle:N2_CA_NA @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:N2_CA_NC @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:N2_CQ_NC @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:N2_CQ_N~ @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:N2_CR_NA @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:N2_CZ_NZ @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* - @angle:N=_C=_HC @atom:*_b*_aN=*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:N=_C~_HC @atom:*_b*_aN=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* - 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@angle:N~_CT_C2 @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* - @angle:N~_CT_OS @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:N~_CY_C^ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aC^*_d*_i* - @angle:N~_C~_N~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:N~_C~_O~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:N~_C~_S= @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aS=*_d*_i* - @angle:N~_OH_HO @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:N~_OS_CB @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:N~_SY_CA @atom:*_b*_aN~*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:N~_SY_CT @atom:*_b*_aN~*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:N~_Zn_N~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aZn*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:N~_Zn_O~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aZn*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:N§_CB_NC @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:N§_CE_NB @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCE*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:N§_CH_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:N§_CK_H5 @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aH5*_d*_i* - @angle:N§_CK_NB @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNB*_d*_i* - @angle:N§_CM_CT @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:N§_CM_H4 @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aH4*_d*_i* - @angle:N§_CM_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:N§_CO_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:N§_CT_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:N§_C~_NA @atom:*_b*_aN§*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:N§_C~_NC @atom:*_b*_aN§*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* - @angle:N§_C~_O~ @atom:*_b*_aN§*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:O2_C~_O2 @atom:*_b*_aO2*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* - @angle:O2_P~_O2 @atom:*_b*_aO2*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aO2*_d*_i* - @angle:O2_P~_OH @atom:*_b*_aO2*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:O2_P~_OS @atom:*_b*_aO2*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:OA_CW_C= @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:OA_CW_CM @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:OA_CW_CS @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:OA_CW_HA @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:OA_CW_NT @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:OA_CW_OH @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:OA_CW_OS @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:OA_CW_SH @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aSH*_d*_i* - @angle:OA_CW_S~ @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:OH_CO_HC @atom:*_b*_aOH*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:OH_CP_CS @atom:*_b*_aOH*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:OH_CW_CS @atom:*_b*_aOH*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:OH_HO_DM @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:OH_P~_OH @atom:*_b*_aOH*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:OH_P~_OS @atom:*_b*_aOH*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:OH_SY_CA @atom:*_b*_aOH*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:OH_SY_CT @atom:*_b*_aOH*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:ON_NO_ON @atom:*_b*_aON*_d*_i* @atom:*_b*_aNO*_d*_i* @atom:*_b*_aON*_d*_i* - @angle:ON_N~_ON @atom:*_b*_aON*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aON*_d*_i* - @angle:OS_B~_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aB~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:OS_CB_CB @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:OS_CM_HC @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:OS_CO_CT @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:OS_CO_HC @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:OS_CO_OH @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:OS_CO_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:OS_CW_C= @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:OS_CW_CS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:OS_C~_CA @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:OS_C~_CT @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:OS_C~_N~ @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:OS_P~_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:OS_SY_F~ @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:OS_SY_OY @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOY*_d*_i* - @angle:OS_Si_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:OU_U~_OU @atom:*_b*_aOU*_d*_i* @atom:*_b*_aU~*_d*_i* @atom:*_b*_aOU*_d*_i* - @angle:OY_SY_CA @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:OY_SY_CT @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:OY_SY_F~ @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:OY_SY_NT @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:OY_SY_N~ @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:OY_SY_OH @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:OY_SY_OY__1 @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOY*_d*_i* - @angle:OY_SY_OY__2 @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOY*_d*_i* - @angle:OY_SZ_CT @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSZ*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:OY_SZ_DM @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSZ*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:O~_C~_Br @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aBr*_d*_i* - @angle:O~_C~_Cl @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCl*_d*_i* - @angle:O~_C~_HC @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:O~_C~_NE @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNE*_d*_i* - @angle:O~_C~_O2 @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* - @angle:O~_C~_OH @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:O~_C~_OS @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:O~_C~_O~ @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:O~_C°_O~ @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC°*_d*_i* @atom:*_b*_aO~*_d*_i* - @angle:O~_P~_OH @atom:*_b*_aO~*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:O~_P~_OS @atom:*_b*_aO~*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:P~_CA_CA @atom:*_b*_aP~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:P~_OS_P~ @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aP~*_d*_i* - @angle:S=_C~_HC @atom:*_b*_aS=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:SA_CP_C! @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* - @angle:SA_CP_C= @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC=*_d*_i* - @angle:SA_CP_CM @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:SA_CP_CS @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:SA_CP_CT @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:SA_CP_CV @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:SA_CP_CY @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCY*_d*_i* - @angle:SA_CP_HA @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:SA_CP_NT @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:SA_CP_OH @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOH*_d*_i* - @angle:SA_CP_OS @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOS*_d*_i* - @angle:SA_CP_SH @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSH*_d*_i* - @angle:SA_CP_S~ @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aS~*_d*_i* - @angle:SA_CR_HA @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:SA_CW_CT @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:SH_CW_CS @atom:*_b*_aSH*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:SH_HS_DM @atom:*_b*_aSH*_d*_i* @atom:*_b*_aHS*_d*_i* @atom:*_b*_aDM*_d*_i* - @angle:SY_CA_CA @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:SY_CT_F~ @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* - @angle:SY_CT_HC @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:SY_NT_H~ @atom:*_b*_aSY*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* - @angle:SY_N~_CT @atom:*_b*_aSY*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:SY_OH_HO @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:SZ_CT_HC @atom:*_b*_aSZ*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:Si_CT_HC @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* - @angle:Si_OH_HO @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* - @angle:Si_OS_Si @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSi*_d*_i* - @angle:S~_CA_CA @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* - @angle:S~_CB_CB @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* - @angle:S~_CM_CM @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* - @angle:S~_CM_NA @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* - @angle:S~_CM_N§ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* - @angle:S~_CR_CT @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aCT*_d*_i* - @angle:S~_CR_NT @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNT*_d*_i* - @angle:S~_CR_N~ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:S~_CW_CS @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* - @angle:S~_CW_CV @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCV*_d*_i* - @angle:S~_CW_HA @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* - @angle:S~_CW_N~ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aN~*_d*_i* - @angle:S~_CZ_CZ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* - @angle:YC_CY_CY @atom:*_b*_aYC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* - @angle:tipH_tipO_tipH @atom:*_b*_atipH*_d*_i* @atom:*_b*_atipO*_d*_i* @atom:*_b*_atipH*_d*_i* - @angle:spcH_spcO_spcH @atom:*_b*_aspcH*_d*_i* @atom:*_b*_aspcO*_d*_i* @atom:*_b*_aspcH*_d*_i* - @angle:opcH_opcO_opcH @atom:*_b*_aopcH*_d*_i* @atom:*_b*_aopcO*_d*_i* @atom:*_b*_aopcH*_d*_i* - } # (end of angles by type) - - - # ----------- Dihedral Interactions: ------------ - # https://docs.lammps.org/dihedral_opls.html - # Syntax: - # dihedral_coeff DihedralTypeName parameters... - - - write_once("In Settings") { - dihedral_coeff @dihedral:€€_€€_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide - dihedral_coeff @dihedral:€€_C£_CB_€€ 0.0 3.35 0.0 0.0 # - dihedral_coeff @dihedral:€€_C£_CW_€€ 0.0 13.05 0.0 0.0 # - dihedral_coeff @dihedral:€€_C€_Br_XB 0.000 0.000 0.000 0.0 # halogen bond - dihedral_coeff @dihedral:€€_C€_Cl_XC 0.000 0.000 0.000 0.0 # halogen bond - dihedral_coeff @dihedral:€€_C€_I~_XI 0.000 0.000 0.000 0.0 # halogen bond - dihedral_coeff @dihedral:€€_CA_CA_€€ 0.0 7.250 0.0 0.0 # in aromatic ring - dihedral_coeff @dihedral:€€_CA_CB_€€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:€€_CB_CB_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_CB_CN_€€ 0.0 6.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CB_CS_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_CK_NA_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CK_NB_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CK_NC_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CM_CM_€€ 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:€€_CM_CS_€€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:€€_CM_CU_€€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:€€_CM_CW_€€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:€€_CR_CS_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_CR_NA_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CR_NB_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CR_NC_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CS_CW_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_CS_C~_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_CW_CV_€€ 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:€€_CW_CW_€€ 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:€€_CW_NA_€€__1 0.0 2.80 0.0 0.0 # - dihedral_coeff @dihedral:€€_CW_NA_€€__2 0.0 3.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CW_NB_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_CY_CY_€€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:€€_CY_C^_€€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:€€_CY_N^_€€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:€€_CY_S~_€€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:€€_CZ_CZ_€€ 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:€€_C|_C|_€€ 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:€€_C~_CB_€€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:€€_NA_CB_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_NA_CN_€€ 0.0 3.05 0.0 0.0 # - dihedral_coeff @dihedral:€€_NA_CR_€€ 0.0 4.65 0.0 0.0 # - dihedral_coeff @dihedral:€€_NA_CW_€€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:€€_NA_NB_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_NB_CB_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_NB_CR_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_NB_CU_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_NB_CV_€€ 0.0 4.80 0.0 0.0 # - dihedral_coeff @dihedral:€€_NB_NB_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:€€_NC_CA_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_NC_CB_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_NC_CQ_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_NC_CR_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_N~_CB_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_N~_CQ_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:€€_N~_CS_€€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:€€_N~_CU_€€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:€€_N~_CW_€€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:€€_Zn_N~_€€ 0.000 0.000 0.000 0.0 # JACS 113, 8262 (91) - dihedral_coeff @dihedral:€€_Zn_O~_€€ 0.000 0.000 0.000 0.0 # JACS 113, 8262 (91) - dihedral_coeff @dihedral:€€_CA_CZ_NZ 0.0 0.0 0.0 0.0 # nitriles - dihedral_coeff @dihedral:€€_CA_N2_H~ 0.0 2.133 0.0 0.0 # aniline-like - dihedral_coeff @dihedral:€€_CA_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles - dihedral_coeff @dihedral:€€_CA_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide - dihedral_coeff @dihedral:€€_CQ_N2_H~ 0.0 2.133 0.0 0.0 # aniline-like - dihedral_coeff @dihedral:€€_CT_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:€€_CT_CZ_NZ 0.0 0.0 0.0 0.0 # nitriles - dihedral_coeff @dihedral:€€_CT_C~_O~ 0.000 0.000 0.000 0.0 # peptides - dihedral_coeff @dihedral:€€_CT_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles - dihedral_coeff @dihedral:€€_CT_SY_N~ 0.0 0.0 0.0 0.0 # sulfonamide - dihedral_coeff @dihedral:€€_CT_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide - dihedral_coeff @dihedral:€€_C|_CZ_NZ 0.0 0.0 0.0 0.0 # nitriles - dihedral_coeff @dihedral:€€_N~_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide - dihedral_coeff @dihedral:€T_CT_C~_O2 0.000 0.820 0.000 0.0 # carboxylate ?=C,N - dihedral_coeff @dihedral:€T_CT_C~_O~ 0.000 0.820 0.000 0.0 # carboxylate ?=C,N - dihedral_coeff @dihedral:C£_CT_CT_C~ -1.697 -0.456 0.585 0.0 # - dihedral_coeff @dihedral:C€_CA_CB_C€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:C€_CA_CB_N€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:C€_CB_CB_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_CS_CW_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_CS_CW_H€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_CS_CW_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_CT_NA_C€ 0.000 0.000 0.000 0.0 # heterocycles - dihedral_coeff @dihedral:C€_CT_N§_C€ 0.000 0.000 0.000 0.0 # heterocycles - dihedral_coeff @dihedral:C€_CW_CV_C€ 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:C€_CW_CW_C€ 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:C€_NA_CB_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_NA_CB_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_NA_CW_C€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:C€_NA_CW_H€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:C€_NB_CB_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_NC_CA_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_NC_CB_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_NC_CB_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_NC_CQ_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_N^_CT_C€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:C€_N~_CQ_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:H€_CT_NA_C€ 0.000 0.000 0.000 0.0 # heterocycles - dihedral_coeff @dihedral:H€_CT_N§_C€ 0.000 0.000 0.000 0.0 # heterocycles - dihedral_coeff @dihedral:H€_CW_CW_C€ 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:N€_CA_CA_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:N€_CA_CB_C€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:N€_CA_CB_N€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:N€_CB_CB_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:N€_CB_CB_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:N€_CR_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:N€_CR_CW_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:N€_CR_NA_C€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:N€_CR_NB_C€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:N€_CW_CW_N€ 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:N€_C~_CB_C€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:N€_C~_CB_N€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:N€_NA_CW_C€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:N€_NA_CW_H€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:O€_CA_CA_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:O€_CA_CA_O€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:S€_CA_CA_S€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_CA_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol - dihedral_coeff @dihedral:C€_CW_CV_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:C€_CW_CW_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:C€_NA_CT_CT__1 1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:C€_NA_CT_CT__2 0.00 -0.576 0.0 0.0 # Ping added for .. - dihedral_coeff @dihedral:C€_NA_CT_OS__1 1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:C€_NA_CT_OS__2 0.00 -1.876 0.0 0.0 # Ping added for chi in nucleoside - dihedral_coeff @dihedral:C€_NC_CQ_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_N^_CT_HC 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:C€_N~_CQ_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C€_N§_CT_CT 1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:C€_N§_CT_OS 1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:H€_CW_CW_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:N€_CA_N2_H~ 0.000 3.80 0.0 0.0 # aniline-like - dihedral_coeff @dihedral:N€_CA_NT_H~ 0.000 3.80 0.0 0.0 # aniline-like - dihedral_coeff @dihedral:N€_CA_SH_HS 0.850 2.660 0.000 0.0 # 2-thiopyridine, JT-R 2014/04 AA/CM1A - dihedral_coeff @dihedral:N€_CR_SA_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:N€_CT_OS_CT -0.50 -1.50 1.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:N€_CW_CW_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:O€_CB_CS_NC 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:O€_CT_CA_CA 0.000 0.000 0.000 0.0 # benzyl alcohols & ethers - dihedral_coeff @dihedral:CT_CT_C£_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_C£_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CT_CT_C£_CB 0.000 0.000 0.000 0.0 # 3-ethylindole - dihedral_coeff @dihedral:CT_CT_C£_CW -0.714 0.000 0.000 0.0 # 3-ethylindole - dihedral_coeff @dihedral:HC_CT_C£_CB 0.000 0.000 0.000 0.0 # 3-methylindole - dihedral_coeff @dihedral:HC_CT_C£_CW 0.000 0.000 -0.480 0.0 # 3-methylindole - dihedral_coeff @dihedral:CA_CA_N~_€€ 0.0 2.100 0.0 0.0 # N-phenylamide - dihedral_coeff @dihedral:CT_CT_CK_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CT_CT_CQ_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CT_CT_CR_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CT_CT_CS_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CT_CT_CU_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CT_CT_CV_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CT_CT_CW_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CY_CY_N^_€€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:Cl_CT_CS_€€ 0.000 -0.400 0.000 0.0 # chloromethyl aromatic - dihedral_coeff @dihedral:Cl_CT_CW_€€ 0.000 -0.400 0.000 0.0 # chloromethyl aromatic - dihedral_coeff @dihedral:F~_CT_CS_€€ 0.000 0.450 0.000 0.0 # fluoromethyl aromatic - dihedral_coeff @dihedral:F~_CT_CW_€€ 0.000 0.450 0.000 0.0 # fluoromethyl aromatic - dihedral_coeff @dihedral:HA_CR_NA_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:HA_CR_NB_€€ 0.0 10.0 0.0 0.0 # - dihedral_coeff @dihedral:HA_CU_CW_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_CU_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HC_CT_CK_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CP_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CQ_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CR_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CS_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CU_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CV_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CW_€€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:H~_NA_CB_€€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:H~_NA_CR_€€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:H~_NA_CW_€€ 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:H~_N~_CQ_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:H~_N~_CT_€€ 0.000 0.000 0.000 0.0 # peptides - dihedral_coeff @dihedral:LP_NB_CR_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NB_CV_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NB_NA_€€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:N~_CY_CY_€€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:C~_CT_CT_C£ -0.506 0.975 0.000 0.0 # Chi-1' Trp OPLS-AA/M - dihedral_coeff @dihedral:HC_CT_CT_C£ 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:N~_CT_CT_C£ -0.588 1.020 0.665 0.0 # Chi-1 Trp OPLS-AA/M - dihedral_coeff @dihedral:C!_C!_CB_O€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C2_C2_C2_O€ -2.500 1.250 3.100 0.0 # UA etherol with scl14 = 2,2 - dihedral_coeff @dihedral:C2_CH_C2_O€ -2.500 1.250 3.100 0.0 # UA etherol with scl14 = 2,2 - dihedral_coeff @dihedral:C3_C2_C2_O€ -2.500 1.250 3.100 0.0 # UA etherol with scl14 = 2,2 - dihedral_coeff @dihedral:C=_CM_CT_O€ 0.500 0.0 0.0 0.0 # allyl alcohols, ethers - dihedral_coeff @dihedral:CA_C!_CM_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CU_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CU_N€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CV_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CW_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_CA_CA_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_O€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_S€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CO_O€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CA_CA_CT_N€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CA_CA_CT_O€ 0.000 0.000 0.000 0.0 # aromatics - dihedral_coeff @dihedral:CM_C=_CT_O€ 0.500 0.0 0.0 0.0 # allyl alcohols, ethers - dihedral_coeff @dihedral:CM_CM_CT_O€ 0.500 0.0 0.0 0.0 # allyl alcohols, ethers - dihedral_coeff @dihedral:CS_CS_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CT_C=_C~_O€ 0.900 0.230 -0.505 0.0 # 2-Me-1,3-butadiene-like - dihedral_coeff @dihedral:CT_CA_CA_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CT_CA_CA_O€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CT_CA_CA_S€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CT_CM_CT_O€ 1.3 -0.50 0.0 0.0 # alcohols, ethers AA - dihedral_coeff @dihedral:CT_CM_C~_O€ 0.900 0.230 -0.505 0.0 # 2-Me-1,3-butadiene-like - dihedral_coeff @dihedral:CT_CT_CC_N€ 2.366 -0.262 0.505 0.0 # " - dihedral_coeff @dihedral:CT_CT_CO_O€ 1.3 -0.50 0.0 0.0 # alcohols, ethers OPLS/2020 - dihedral_coeff @dihedral:CT_CT_CT_O€__1 1.3 -0.50 0.0 0.0 # alcohols, ethers OPLS/2020 - dihedral_coeff @dihedral:CT_CT_CT_O€__2 -1.336 0.0 0.0 0.0 # hexopyranoses - dihedral_coeff @dihedral:CT_C~_NC_O€ 0.0 14.0 0.0 0.0 # oxime - dihedral_coeff @dihedral:CT_OS_CT_O€ -0.521 -2.018 1.996 0.0 # acetals AA (Sugars:see 150-155) - dihedral_coeff @dihedral:CW_CV_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CW_CV_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CZ_CM_CM_C€ 0.0 14.0 0.0 0.0 # enyne - dihedral_coeff @dihedral:C~_CT_CT_S€ -3.323 0.529 0.000 0.0 # Chi-1 for Cys OPLS-AA/M - dihedral_coeff @dihedral:HA_C=_C=_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_O€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_S€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CM_C!_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CS_CW_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CS_CW_N€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_CV_C€ 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:HC_CM_CT_O€ 0.0 0.0 0.300 0.0 # alcohols, ethers AA - dihedral_coeff @dihedral:HC_CT_CC_N€ 0.000 0.000 0.419 0.0 # HID, HIE, HIP, 5-ethylimidazole - dihedral_coeff @dihedral:HC_CT_OS_C€ 0.0 0.0 0.76 0.0 # ethers AA - dihedral_coeff @dihedral:HC_CY_N^_C€ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:HC_C~_NC_O€ 0.0 14.0 0.0 0.0 # oxime - dihedral_coeff @dihedral:NA_CS_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NA_CS_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NB_CV_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NB_CV_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NC_C!_CU_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NC_C!_CU_N€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NC_CA_CB_O€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NC_CS_CS_C€ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:N~_CT_CT_S€ 2.055 0.529 0.544 0.0 # Chi-1 for Cys OPLS-AA/M - dihedral_coeff @dihedral:O2_P~_OS_C€ 0.0 0.0 0.562 0.0 # MeOPO3 (2-) mll - dihedral_coeff @dihedral:OS_CS_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:OS_CS_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:O~_C~_CB_C€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:O~_C~_CB_N€ 0.0 7.00 0.0 0.0 # - dihedral_coeff @dihedral:O~_C~_CR_N€ 0.000 0.000 0.000 0.0 # heterocycles - dihedral_coeff @dihedral:O~_C~_CR_O€ 0.000 0.000 0.000 0.0 # heterocycles - dihedral_coeff @dihedral:C!_C!_CA_NC 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C!_C!_CM_C~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C!_C!_NC_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C!_C!_N~_C~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C!_CA_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C!_CA_CA_NC 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C2_C2_C2_Br -2.000 0.500 3.250 0.0 # UA bromoalkane " " " - dihedral_coeff @dihedral:C2_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:C2_C2_C2_F~ -2.000 0.700 3.000 0.0 # UA fluoroalkane " " " - dihedral_coeff @dihedral:C2_C2_OH_HO 0.300 0.000 1.300 0.0 # Alcohols with scl14 = 2,2 - dihedral_coeff @dihedral:C2_CH_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:C2_CH_OH_HO 0.300 0.000 0.500 0.0 # Alcohols with scl14 = 2,2 - dihedral_coeff @dihedral:C2_CT_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:C2_CT_OH_HO 0.0 0.0 0.200 0.0 # Alcohols with scl14 = 2,2 - dihedral_coeff @dihedral:C3_C2_C2_Br -2.000 0.500 3.250 0.0 # UA bromoalkane " " " - dihedral_coeff @dihedral:C3_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:C3_C2_C2_C3 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:C3_C2_C2_F~ -2.000 0.700 3.000 0.0 # UA fluoroalkane " " " - dihedral_coeff @dihedral:C3_C2_OH_HO 0.300 0.000 1.300 0.0 # Alcohols with scl14 = 2,2 - dihedral_coeff @dihedral:C3_C2_OS_C2 -7.4 3.0 1.8 0.0 # UA ether with scl14 = 2,2 - dihedral_coeff @dihedral:C3_C2_OS_C3 -8.4 3.0 1.8 0.0 # UA ether with scl14 = 2,2 - dihedral_coeff @dihedral:C3_CH_OH_HO 0.300 0.000 0.500 0.0 # Alcohols with scl14 = 2,2 - dihedral_coeff @dihedral:C3_CT_OH_HO 0.0 0.0 0.200 0.0 # Alcohols with scl14 = 2,2 - dihedral_coeff @dihedral:C=_C!_C!_NC 0.0 2.01 0.0 0.0 # biaryl_22 - dihedral_coeff @dihedral:C=_C!_CP_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C=_C!_CP_S~ 0.0 1.33 0.0 0.0 # biaryl_26 - dihedral_coeff @dihedral:C=_C!_CR_NA 0.0 2.0 0.0 0.0 # biaryl_29 - dihedral_coeff @dihedral:C=_C!_CR_NB 0.0 1.59 0.0 0.0 # biaryl_29 - dihedral_coeff @dihedral:C=_C!_CS_CP 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C=_C!_CS_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C=_C!_CS_CW 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C=_C!_CW_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C=_C!_CW_NA 0.0 2.0 0.0 0.0 # biaryl_27 - dihedral_coeff @dihedral:C=_C!_CW_NS 0.0 3.01 0.0 0.22 # biaryl_28 keep V4 - dihedral_coeff @dihedral:C=_C!_CW_OS 0.0 1.73 0.0 0.0 # biaryl_25 - dihedral_coeff @dihedral:C=_C!_NX_CW 0.0 1.47 0.0 -0.07 # biaryl_30 - dihedral_coeff @dihedral:C=_C=_CT_CT 0.346 0.405 -0.904 0.0 # alkenes - guess - dihedral_coeff @dihedral:C=_CA_CA_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C=_CA_CA_CT 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C=_CA_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C=_CM_CT_CT 0.346 0.405 -0.904 0.0 # alkenes - dihedral_coeff @dihedral:C=_CM_OS_CT -3.5 3.0 0.0 0.0 # vinyl ether - dihedral_coeff @dihedral:C=_CT_OH_HO -0.9 0.0 0.0 0.0 # allyl alcohols - dihedral_coeff @dihedral:C=_C|_C|_C= 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:C=_N=_C~_CT 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C=_N=_C~_HC 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_C!_C!_CA 0.0 1.65 0.0 -0.05 # biaryl_1 CCSD-compromise (sue, m - dihedral_coeff @dihedral:CA_C!_C!_NA 0.0 1.6 0.0 -0.18 # biaryl_21 keep V4 - dihedral_coeff @dihedral:CA_C!_C!_NC 0.0 2.01 0.0 0.0 # biaryl_3 - dihedral_coeff @dihedral:CA_C!_CA_NC 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_C!_CP_CS 0.0 1.49 0.0 0.0 # biaryl_5 - dihedral_coeff @dihedral:CA_C!_CP_S~ 0.0 1.33 0.0 0.0 # biaryl_7 - dihedral_coeff @dihedral:CA_C!_CR_NA 0.0 2.0 0.0 0.0 # biaryl_9 - dihedral_coeff @dihedral:CA_C!_CR_NB 0.0 1.59 0.0 0.0 # biaryl_10 - dihedral_coeff @dihedral:CA_C!_CR_OA 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CR_SA 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CS_CP 0.0 1.49 0.0 0.0 # biaryl_5 - dihedral_coeff @dihedral:CA_C!_CS_CS 0.0 1.49 0.0 0.0 # biaryl_3,4 - dihedral_coeff @dihedral:CA_C!_CS_CW 0.0 1.49 0.0 0.0 # biaryl_4 - dihedral_coeff @dihedral:CA_C!_CU_NB 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CV_NB__1 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CV_NB__2 0.0 1.59 0.0 0.0 # 4-phenyltriazole - dihedral_coeff @dihedral:CA_C!_CW_CS 0.0 1.49 0.0 0.0 # biaryl_5 - dihedral_coeff @dihedral:CA_C!_CW_NA__1 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_CW_NA__2 0.0 2.0 0.0 0.0 # biaryl_7 - dihedral_coeff @dihedral:CA_C!_CW_NS 0.0 3.01 0.0 0.22 # biaryl_8 keep V4 - dihedral_coeff @dihedral:CA_C!_CW_OS 0.0 1.73 0.0 0.0 # biaryl_6 - dihedral_coeff @dihedral:CA_C!_CW_SA 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_C~_CA 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_NA_CW 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_NA_NB 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_NC_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_C!_NX_CW 0.0 1.47 0.0 -0.07 # biaryl_10 - dihedral_coeff @dihedral:CA_C!_NX_NB 0.0 1.76 0.0 0.0 # biaryl_11 - dihedral_coeff @dihedral:CA_C!_N~_CM 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_N~_C~__1 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:CA_C!_N~_C~__2 0.0 1.76 0.0 0.23 # biaryl_62 - dihedral_coeff @dihedral:CA_C=_CM_CT 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CA_C=_CM_HC 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CA_CA_Br_XB 0.000 0.000 0.000 0.0 # halogen bond - dihedral_coeff @dihedral:CA_CA_C!_C! 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_C!_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_C!_NC 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_C=_HC 0.0 0.0 0.0 0.0 # styrene - generic - JT-R remove V3 - - dihedral_coeff @dihedral:CA_CA_CA_Br 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_C! 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_CM 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_CY 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_Cl 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_F~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CA_I~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CB_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CB_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CA_CM_HC 0.0 0.0 0.0 0.0 # styrene - generic - JT-R remove V3 - - dihedral_coeff @dihedral:CA_CA_CT_Br 0.0 0.0 0.400 0.0 # alkyl bromide - dihedral_coeff @dihedral:CA_CA_CT_N~ 0.0 1.1 2.59 0.47 # VHL_compounds - dihedral_coeff @dihedral:CA_CA_CT_P~ 0.0 0.0 0.00 0.0 # phosphonates - dihedral_coeff @dihedral:CA_CA_Cl_XC 0.000 0.000 0.000 0.0 # halogen bond - dihedral_coeff @dihedral:CA_CA_C|_HC 0.0 0.0 -0.372 0.0 # triene - generic - dihedral_coeff @dihedral:CA_CA_C~_CT 0.0 0.2 0.0 0.0 # aryl ketone - dihedral_coeff @dihedral:CA_CA_C~_HC 0.0 0.2 0.0 0.0 # aryl aldehyde - dihedral_coeff @dihedral:CA_CA_C~_N~ 0.000 1.100 0.0 0.0 # aryl amides - dihedral_coeff @dihedral:CA_CA_C~_OH 0.0 2.100 0.0 0.0 # aryl acid, ester - dihedral_coeff @dihedral:CA_CA_C~_OS 0.0 2.100 0.0 0.0 # aryl acid, ester - dihedral_coeff @dihedral:CA_CA_C~_O~ 0.0 2.100 0.0 0.0 # aryl carbonyl - dihedral_coeff @dihedral:CA_CA_I~_XI 0.000 0.000 0.000 0.0 # halogen bond - dihedral_coeff @dihedral:CA_CA_N2_H~ 0.0 2.133 0.0 0.0 # aniline JT-R 2014/04 fit AA to MP2/au - dihedral_coeff @dihedral:CA_CA_NO_ON 0.0 1.15 0.0 0.0 # nitrobenzene - dihedral_coeff @dihedral:CA_CA_NT_CQ 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:CA_CA_NT_CR 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:CA_CA_NT_CT 0.0 3.880 0.0 0.15 # substituted-aniline JT-R 2014/04 AA/C - dihedral_coeff @dihedral:CA_CA_NT_CW 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:CA_CA_NT_H~ 0.0 2.133 0.0 0.0 # aniline JT-R 2014/04 fit AA to MP2/au - dihedral_coeff @dihedral:CA_CA_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles - dihedral_coeff @dihedral:CA_CA_N~_CQ 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:CA_CA_N~_CR 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:CA_CA_N~_CT 0.0 2.100 0.0 0.0 # N-phenylamide - dihedral_coeff @dihedral:CA_CA_N~_CW 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:CA_CA_N~_C~ 0.0 2.100 0.0 0.0 # N-phenylamide - dihedral_coeff @dihedral:CA_CA_N~_H~ 0.0 2.100 0.0 0.0 # N-phenylamide - dihedral_coeff @dihedral:CA_CA_OS_C~ 0.0 2.500 0.0 0.0 # phenyl acetate - dihedral_coeff @dihedral:CA_CA_OS_P~ 0.0 2.990 0.00 0.0 # PhOPO3 (2-) mll - dihedral_coeff @dihedral:CA_CA_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol JT-R 2014/04 AA/CM1A f - dihedral_coeff @dihedral:CA_CA_SY_CT 0.0 -0.9 0.0 0.0 # sulfone 10/00 B3LYP PhSO2Me - dihedral_coeff @dihedral:CA_CA_SY_N~ 1.656 -0.768 -0.117 0.0 # sulfonamide - dihedral_coeff @dihedral:CA_CA_Si_H~ 0.000 0.000 0.260 0.0 # silane - dihedral_coeff @dihedral:CA_CB_CA_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CB_CB_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CA_CT_CT_C~ -1.697 -0.456 0.585 0.0 # aldehyde & ketone & acyl halide - dihedral_coeff @dihedral:CA_CT_CT_N3 1.000 0.0 0.0 0.0 # phenethylammonium - JACS 119,12292(97 - dihedral_coeff @dihedral:CA_CT_CT_NT -0.800 0.0 0.0 0.0 # phenethylamines - fit " - dihedral_coeff @dihedral:CA_CT_C~_O~ 0.000 0.546 0.000 0.0 # RCOOH acid - dihedral_coeff @dihedral:CA_CT_OH_HO 0.75 0.0 0.0 0.0 # benzyl alcohols OPLS/2020 - dihedral_coeff @dihedral:CA_CT_P~_O2 0.0 0.0 0.00 0.0 # phosphonates - dihedral_coeff @dihedral:CA_CT_P~_OS 2.25 0.0 0.00 0.0 # phosphonates - dihedral_coeff @dihedral:CA_CY_CY_CM 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:CA_CY_CY_CT 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:CA_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:CA_C|_C|_C= 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:CA_C|_C|_CA 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:CA_C|_C|_CT 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:CA_C|_C|_HC 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:CA_C~_N~_CA 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CA_C~_N~_CS 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CA_C~_N~_CW 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CA_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides - dihedral_coeff @dihedral:CA_C~_OH_HO 4.000 5.000 0.00 0.0 # benzoic acids - dihedral_coeff @dihedral:CA_C~_OS_CT 4.000 5.000 0.00 0.0 # benzoic esters - dihedral_coeff @dihedral:CA_NC_CA_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_NC_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_NC_NC_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_NC_NC_CT 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CA_NM_CT_HC 0.000 0.000 0.000 0.0 # " - dihedral_coeff @dihedral:CA_N~_CT_HC 0.000 0.000 0.000 0.0 # " - dihedral_coeff @dihedral:CA_OS_CA_CA 3.25 2.16 1.28 0.36 # biaryl_ether_1 - dihedral_coeff @dihedral:CA_SY_CM_CM 0.500 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:CA_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:CA_SY_OH_HO 2.0 0.0 0.0 0.0 # sulfonic acid 7/08 B3LYP - dihedral_coeff @dihedral:CB_CA_CB_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CB_CA_N2_H~ 0.0 2.133 0.0 0.0 # aniline-like - dihedral_coeff @dihedral:CB_CB_CB_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CB_CB_CB_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CB_SY_CM_CM 0.500 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:CB_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:CF_CF_CF_CF 6.622 0.948 -1.388 -2.118 # perfluoroalkane JPC 105, 4118 (2001) - dihedral_coeff @dihedral:CF_CF_CF_F~ 0.300 0.0 0.400 0.0 # perfluoroalkane JPC 105, 4118 (2001) - dihedral_coeff @dihedral:CH_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:CH_C2_C2_CH -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:CH_C2_OH_HO 0.300 0.000 1.300 0.0 # Alcohols with scl14 = 2,2 - dihedral_coeff @dihedral:CK_NA_CT_CT__1 2.756 -0.872 -3.680 0.0 # Ping added,nucleoside - dihedral_coeff @dihedral:CK_NA_CT_CT__2 -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CK_NA_CT_OS -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CK_N§_CT_CT -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CK_N§_CT_OS__1 3.132 -1.491 2.744 0.0 # Ping added,nucleoside - dihedral_coeff @dihedral:CK_N§_CT_OS__2 -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CM_C=_C=_CM 1.423 4.055 0.858 0.0 # diene C=C-C=C - dihedral_coeff @dihedral:CM_C=_C=_CT 0.0 0.0 -0.372 0.0 # diene - generic - dihedral_coeff @dihedral:CM_C=_C=_HC 0.0 0.0 -0.372 0.0 # diene - generic - dihedral_coeff @dihedral:CM_C=_CA_CA 0.0 3.431 0.0 0.0 # styrene JT-R 2014/04 to MP2/aug-ccpVT - dihedral_coeff @dihedral:CM_C=_CA_NC 0.797 4.193 -0.564 -0.282 # vinylpyridine - JT-R 2014/04 fit AA t - dihedral_coeff @dihedral:CM_C=_C|_CT 0.0 0.0 -0.372 0.0 # triene - generic - dihedral_coeff @dihedral:CM_C=_C|_HC 0.0 0.0 -0.372 0.0 # triene - generic - dihedral_coeff @dihedral:CM_C=_C~_OH 3.2 -3.0 0.0 0.0 # acrylic acid - dihedral_coeff @dihedral:CM_C=_C~_O~ 2.5 6.0 0.0 0.0 # acrolein - dihedral_coeff @dihedral:CM_CA_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CM_CM_CA_CA 0.0 3.431 0.0 0.0 # styrene JT-R 2014/04 fit to MP2/aug-c - dihedral_coeff @dihedral:CM_CM_CA_NC 0.797 4.193 -0.564 -0.282 # vinylpyridine - JT-R 2014/04 fit AA t - dihedral_coeff @dihedral:CM_CM_CP_SA -2.0 4.2 -0.35 0.0 # 2-vinyl thiophenes JT-R 2014/04 fit A - dihedral_coeff @dihedral:CM_CM_CT_CT 0.346 0.405 -0.904 0.0 # alkenes - dihedral_coeff @dihedral:CM_CM_CT_F~ 0.500 0.0 0.0 0.0 # allyl CF3 - dihedral_coeff @dihedral:CM_CM_CW_CS 0.0 3.431 0.0 0.0 # vinyl pyrrole JT-R 2014/04 - dihedral_coeff @dihedral:CM_CM_CW_NA -0.70 3.60 0.0 0.0 # JT-R 2014/04 fit AA/CM1A to MP2/aug- - dihedral_coeff @dihedral:CM_CM_CW_OA 0.0 3.2 -1.3 0.0 # 2-vinylfuran JT-R 2014/04 fit AA/CM1A - dihedral_coeff @dihedral:CM_CM_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:CM_CM_C~_NM 2.000 0.000 0.0 0.0 # tertiary amide - dihedral_coeff @dihedral:CM_CM_C~_N~ 2.000 0.000 0.0 0.0 # vinyl amides - dihedral_coeff @dihedral:CM_CM_C~_OH 3.2 -3.0 0.0 0.0 # acrylic acid-like - dihedral_coeff @dihedral:CM_CM_C~_O~ 2.5 6.0 0.0 0.0 # acrolein-like - dihedral_coeff @dihedral:CM_CM_OS_CA -3.5 5.0 0.0 0.0 # phenyl vinyl ether wlj 1/19 - dihedral_coeff @dihedral:CM_CM_OS_CT -3.5 3.0 0.0 0.0 # vinyl ether - dihedral_coeff @dihedral:CM_CT_OH_HO -0.9 0.0 0.0 0.0 # allyl alcohols - dihedral_coeff @dihedral:CM_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:CM_CZ_CZ_HC 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:CM_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides - dihedral_coeff @dihedral:CP_CS_CS_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:CQ_N~_CT_CA 0.000 0.000 0.000 0.0 # - dihedral_coeff @dihedral:CQ_N~_CT_CT 0.000 0.000 0.000 0.0 # - dihedral_coeff @dihedral:CR_NA_CT_CT -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CR_NA_CT_C~ 3.42 0.2 -2.51 0.0 # VHL_5 - dihedral_coeff @dihedral:CR_NA_CT_OS -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CR_NB_CU_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CR_NB_CV_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CR_NB_CV_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CR_N§_CT_CT -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CR_N§_CT_OS -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines - dihedral_coeff @dihedral:CR_SA_CW_CV 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CS_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:CS_CP_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol - dihedral_coeff @dihedral:CS_CS_C!_NA 2.75 1.21 1.09 0.0 # biaryl_23,24 - dihedral_coeff @dihedral:CS_CS_C~_N~ 0.000 1.100 0.0 0.0 # aryl amides 6/8/06 - dihedral_coeff @dihedral:CS_CS_C~_O~ 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 - dihedral_coeff @dihedral:CS_CS_C~_S= 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 - dihedral_coeff @dihedral:CS_CW_C!_NA 2.75 1.21 1.09 0.0 # biaryl_25-27 - dihedral_coeff @dihedral:CS_CW_CT_CT 0.000 0.000 0.000 0.0 # aromatics JT-R 2014/04 added to pre - dihedral_coeff @dihedral:CS_CW_CT_C~ 0.08 -0.16 -0.33 0.43 # VHL_2 - dihedral_coeff @dihedral:CS_CW_C~_CW 0.000 1.500 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:CS_CW_C~_O~ 0.750 1.500 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:CS_CW_NS_CW 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:CS_CW_NT_CT 0.0 3.880 0.0 0.15 # substituted-aniline JT-R 2014/04 copy - dihedral_coeff @dihedral:CS_CW_NT_H~ 0.0 2.133 0.0 0.0 # aniline-like 2014/04 JT-R copy for 2- - dihedral_coeff @dihedral:CS_CW_OA_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CS_CW_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol - dihedral_coeff @dihedral:CS_C~_N~_CA 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CS_C~_N~_CS 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CS_C~_N~_CW 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CS_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides 6/8/06 - dihedral_coeff @dihedral:CT_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 - dihedral_coeff @dihedral:CT_C=_C=_CM 0.900 0.230 -0.505 0.0 # 2-Me-1,3-butadiene - dihedral_coeff @dihedral:CT_C=_C=_CT 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:CT_C=_C=_HC 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:CT_C=_C|_CT 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:CT_CA_CA_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CT_CA_CA_CT 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CT_CM_C=_C= 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CT_CM_C=_CT 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CT_CM_C=_HC 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CT_CM_CA_CA 0.205 -0.531 0.000 0.0 # 1-methylstyrene - dihedral_coeff @dihedral:CT_CM_CM_CT 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CT_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:CT_CM_CM_OH 0.0 14.0 0.0 0.0 # vinyl alcohol - dihedral_coeff @dihedral:CT_CM_CM_OS 0.0 14.0 0.0 0.0 # vinyl ether - dihedral_coeff @dihedral:CT_CM_CT_CT 2.817 -0.169 0.543 0.0 # alkenes - dihedral_coeff @dihedral:CT_CM_C°_CM 0.0 0.0 0.0 0.0 # allenes - dihedral_coeff @dihedral:CT_CP_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:CT_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:CT_CT_C+_CT 0.0 -1.0 0.00 0.0 # carbocation - dihedral_coeff @dihedral:CT_CT_C+_HC 0.0 -1.0 0.00 0.0 # carbocation - dihedral_coeff @dihedral:CT_CT_CA_CA 0.000 0.150 0.000 0.0 # ethyl benzene - dihedral_coeff @dihedral:CT_CT_CA_NC 0.0 0.0 0.418 0.183 # 2-ethylpyridine JT-R 2014/04 fit AA t - dihedral_coeff @dihedral:CT_CT_CQ_NC 0.0 0.5 -0.5 0.0 # diazine - dihedral_coeff @dihedral:CT_CT_CT_Br 0.0 0.0 0.400 0.0 # alkyl bromide - dihedral_coeff @dihedral:CT_CT_CT_CA 0.000 0.000 0.000 0.0 # alkyl benzenes - dihedral_coeff @dihedral:CT_CT_CT_CO 0.850 -0.200 0.200 0.0 # hydrocarbon OPLS/2020 - dihedral_coeff @dihedral:CT_CT_CT_CT__1 0.850 -0.200 0.200 0.0 # hydrocarbon OPLS/2020 - dihedral_coeff @dihedral:CT_CT_CT_CT__2 1.100 -0.200 0.200 0.0 # butane only OPLS/2020 - dihedral_coeff @dihedral:CT_CT_CT_CZ 0.000 -0.650 0.0 0.0 # alkyne, nitrile - dihedral_coeff @dihedral:CT_CT_CT_Cl 0.0 0.0 0.400 0.0 # alkyl chloride - dihedral_coeff @dihedral:CT_CT_CT_C~__1 -3.185 -0.825 0.493 0.0 # carboxylate ion - dihedral_coeff @dihedral:CT_CT_CT_C~__2 -1.697 -0.456 0.585 0.0 # aldehyde & ketone & acyl halide - dihedral_coeff @dihedral:CT_CT_CT_C~__3 -1.267 0.479 -0.486 0.0 # Chi-2 Gln OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_CT_C~__4 -0.885 1.025 -1.293 0.0 # Chi-2 Glu OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_CT_F~ 0.300 -0.4 0.400 0.0 # alkyl fluoride - dihedral_coeff @dihedral:CT_CT_CT_I~ 0.0 0.0 0.400 0.0 # alkyl iodide - dihedral_coeff @dihedral:CT_CT_CT_N3 2.732 -0.229 0.485 0.0 # ammonium ion all-atom - dihedral_coeff @dihedral:CT_CT_CT_NT 2.392 -0.674 0.550 0.0 # amine all-atom - dihedral_coeff @dihedral:CT_CT_CT_OH__1 2.0 -0.20 0.0 0.0 # alcohols OPLS/2020 - dihedral_coeff @dihedral:CT_CT_CT_OH__2 -1.552 0.0 0.000 0.0 # polyols AA - dihedral_coeff @dihedral:CT_CT_CT_OS 1.3 -0.50 0.0 0.0 # ethers OPLS/2020 - dihedral_coeff @dihedral:CT_CT_CT_SH 1.262 -0.198 0.465 0.0 # thiol all-atom (mod 11/99) - dihedral_coeff @dihedral:CT_CT_CT_SY 1.262 -0.198 0.465 0.0 # (mod 11/99) - dihedral_coeff @dihedral:CT_CT_CT_Si 0.400 0.000 0.200 0.0 # silane 1-silabutane - dihedral_coeff @dihedral:CT_CT_CT_S~ -1.565 -0.009 -0.450 0.0 # sulfide all-atom, Met OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_CW_NA 1.244 0.000 0.167 0.0 # 2-alkyl pyrrole - JT-R 2014/04 AA/CM1 - dihedral_coeff @dihedral:CT_CT_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:CT_CT_C~_Br 0.0 0.0 0.0 0.0 # acyl halide - dihedral_coeff @dihedral:CT_CT_C~_CT 1.454 -0.144 -0.775 0.0 # ketone - dihedral_coeff @dihedral:CT_CT_C~_Cl 0.0 0.0 0.0 0.0 # acyl halide - dihedral_coeff @dihedral:CT_CT_C~_F~ 0.0 0.0 0.0 0.0 # acyl halide - dihedral_coeff @dihedral:CT_CT_C~_HC 0.0 0.0 0.0 0.0 # aldehyde - dihedral_coeff @dihedral:CT_CT_C~_N~__1 1.779 0.419 -0.110 0.0 # Psi' peptides AA/M - dihedral_coeff @dihedral:CT_CT_C~_N~__2 2.844 -0.361 -0.325 0.0 # propanamide OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_C~_N~__3 3.260 0.440 0.600 0.0 # lastl (psi) torsion for beta-3-peptid - dihedral_coeff @dihedral:CT_CT_C~_N~__4 5.029 0.719 2.240 0.0 # Psi' Pro OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_C~_N~__5 1.494 -0.511 0.125 0.0 # Chi-2 Asn OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_C~_O2 0.000 1.000 1.350 0.0 # Chi-2 Asp OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_C~_OH__1 1.000 0.546 0.450 0.0 # RCOOH acid - dihedral_coeff @dihedral:CT_CT_C~_OH__2 0.0 1.412 0.00 0.0 # dicarboxylic acid - dihedral_coeff @dihedral:CT_CT_C~_OS 0.000 0.000 -0.5530 0.0 # esters - dihedral_coeff @dihedral:CT_CT_C~_O~__1 0.000 0.000 0.000 0.0 # peptides - dihedral_coeff @dihedral:CT_CT_C~_O~__2 0.406 1.304 0.139 0.0 # propanamide OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_C~_O~__3 0.000 0.546 0.000 0.0 # RCOOH acid - dihedral_coeff @dihedral:CT_CT_C~_O~__4 -0.750 -0.550 -0.250 0.0 # dicarboxylic acid - dihedral_coeff @dihedral:CT_CT_C~_O~__5 -0.277 1.228 -0.694 0.0 # aldehyde & ketone & acyl halide - dihedral_coeff @dihedral:CT_CT_C~_O~__6 -1.000 -1.900 -0.900 0.0 # 1,2-diacid monoanion - dihedral_coeff @dihedral:CT_CT_C~_O~__7 1.656 1.304 0.439 0.0 # Chi-2' Asn OPLS-AA/M - dihedral_coeff @dihedral:CT_CT_N2_CA 1.829 0.243 -0.498 0.0 # ethylguanidinium ion - dihedral_coeff @dihedral:CT_CT_N2_H3 -0.190 -0.417 0.418 0.0 # guanidinium - dihedral_coeff @dihedral:CT_CT_N2_H~ -0.190 -0.417 0.418 0.0 # guanidinium - dihedral_coeff @dihedral:CT_CT_N3_CT 1.4379 -0.1238 0.2639 0.0 # 2ary ammonium - dihedral_coeff @dihedral:CT_CT_N3_H~ 0.000 0.000 0.347 0.0 # ammonium ion all-atom - dihedral_coeff @dihedral:CT_CT_NC_NZ 0.0 0.0 0.0 0.0 # azides - dihedral_coeff @dihedral:CT_CT_NM_CT 2.859 2.058 -11.266 0.0 # - dihedral_coeff @dihedral:CT_CT_NO_ON 0.0 0.40 0.0 0.0 # nitroethane - dihedral_coeff @dihedral:CT_CT_NT_H~__1 -0.190 -0.417 0.418 0.0 # amine all-atom See 197. - dihedral_coeff @dihedral:CT_CT_NT_H~__2 0.000 4.000 0.000 0.0 # azetidine - 4 membered cyclic amines - dihedral_coeff @dihedral:CT_CT_NT_H~__3 0.200 -0.417 0.418 0.0 # pyrrolidine 5 membered cyclic amines - dihedral_coeff @dihedral:CT_CT_NT_H~__4 0.819 -0.417 0.418 0.0 # cyclic amines - dihedral_coeff @dihedral:CT_CT_NT_H~__5 1.522 -0.417 0.418 0.0 # cyclic 1,4-diamines - dihedral_coeff @dihedral:CT_CT_N~_CT 2.859 2.058 -11.266 0.0 # " chi4 CG-CD-N-CA - dihedral_coeff @dihedral:CT_CT_N~_SY 2.929 -2.533 0.497 0.0 # sulfonamide - dihedral_coeff @dihedral:CT_CT_OH_HO__1 -0.5 0.2 0.3 0.0 # alcohols OPLS/2020 - dihedral_coeff @dihedral:CT_CT_OH_HO__2 2.674 -2.883 1.026 0.0 # hexopyranoses - dihedral_coeff @dihedral:CT_CT_OS_C~ -1.220 -0.126 0.4220 0.0 # esters - dihedral_coeff @dihedral:CT_CT_OS_P~ -1.42 -0.62 0.1 0.0 # methyl ethyl phosphate - dihedral_coeff @dihedral:CT_CT_P+_CT 1.000 -0.500 0.500 0.0 # " - dihedral_coeff @dihedral:CT_CT_SH_HS -0.759 -0.282 0.680 0.0 # thiol all-atom (mod 11/99) - dihedral_coeff @dihedral:CT_CT_SY_CT 0.0 0.0 0.0 0.0 # sulfone - dihedral_coeff @dihedral:CT_CT_SY_OY 0.0 0.0 0.0 0.0 # sulfone - dihedral_coeff @dihedral:CT_CT_Si_CT 0.800 0.000 0.200 0.0 # silane 2-silabutane - dihedral_coeff @dihedral:CT_CT_Si_H~ 0.000 0.000 0.260 0.0 # silane 1-silapropane - dihedral_coeff @dihedral:CT_CT_S~_CT 0.925 -0.576 0.677 0.0 # sulfide all-atom - dihedral_coeff @dihedral:CT_CT_S~_S~ 1.941 -0.836 0.935 0.0 # disulfide all-atom - dihedral_coeff @dihedral:CT_CW_OA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans - dihedral_coeff @dihedral:CT_CY_CM_CM 0.000 0.500 0.000 0.0 # vinylcyclopropane 6/23 - dihedral_coeff @dihedral:CT_CY_CY_CT 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:CT_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:CT_CZ_CZ_CM 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:CT_CZ_CZ_CT 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:CT_CZ_CZ_C| 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:CT_C|_C=_CT 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:CT_C|_C=_HC 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:CT_C|_CA_CA 0.205 -0.531 0.000 0.0 # 1-methylstyrene - dihedral_coeff @dihedral:CT_C|_C|_C= 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:CT_C|_C|_CT 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:CT_C~_C=_CM 0.8 -3.0 0.0 0.0 # methyl vinyl ketone - dihedral_coeff @dihedral:CT_C~_C~_CT 0.700 -1.500 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:CT_C~_NC_CT 0.0 14.0 0.0 0.0 # imine - dihedral_coeff @dihedral:CT_C~_NM_CT 0.000 4.900 0.000 0.0 # tert. amides 2/29/04 - dihedral_coeff @dihedral:CT_C~_N~_CA 2.300 6.089 0.000 0.0 # - dihedral_coeff @dihedral:CT_C~_N~_CT 2.300 6.089 0.000 0.0 # amides - V1 changed to 2.3 - dihedral_coeff @dihedral:CT_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides - dihedral_coeff @dihedral:CT_C~_N~_OH 4.542 6.603 1.045 0.0 # hydroxamic acids - dihedral_coeff @dihedral:CT_C~_OH_HO__1 1.500 5.500 0.00 0.0 # carboxylic acid - aliphatic - dihedral_coeff @dihedral:CT_C~_OH_HO__2 3.200 4.900 0.000 0.0 # 1,2-diacid monoanion - dihedral_coeff @dihedral:CT_C~_OS_CA 1.500 5.000 0.000 0.0 # phenyl acetate - dihedral_coeff @dihedral:CT_C~_OS_CT 4.669 5.124 0.0000 0.0 # esters - dihedral_coeff @dihedral:CT_N2_CA_N2 0.000 7.936 0.000 0.0 # methylguanidinium ion - dihedral_coeff @dihedral:CT_N2_CT_HC 0.000 0.000 0.000 0.0 # tert. amide - dihedral_coeff @dihedral:CT_N3_CA_CA 0.000 0.000 0.000 0.0 # anilinium ion - dihedral_coeff @dihedral:CT_NC_NC_CT 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CT_NC_NZ_NZ 0.0 0.0 0.0 0.0 # azides - dihedral_coeff @dihedral:CT_NM_CT_CT 4.753 -0.734 0.00 0.0 # - dihedral_coeff @dihedral:CT_NM_CT_C~ -1.737 1.251 -3.501 0.0 # - dihedral_coeff @dihedral:CT_NM_CT_HC 0.000 0.000 0.000 0.0 # tert. amide - dihedral_coeff @dihedral:CT_NS_CW_C! 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:CT_NS_CW_CS 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:CT_NT_CP_SA -1.10 0.12 0.0 0.6 # 2-amino thiophenes JT-R 2014/04 fit A - dihedral_coeff @dihedral:CT_NT_CT_CT__1 0.416 -0.128 0.695 0.0 # amine (repeated here so taken first b - dihedral_coeff @dihedral:CT_NT_CT_CT__2 1.536 -0.128 0.695 0.0 # exocyclic amines - dihedral_coeff @dihedral:CT_NT_CT_CT__3 1.464 -0.128 0.695 0.0 # exocyclic 1,4-diamines - dihedral_coeff @dihedral:CT_NT_CT_CT__4 0.416 -0.128 0.695 0.0 # amine all-atom - dihedral_coeff @dihedral:CT_NT_NT_CT 0.0 0.0 0.3 0.0 # generic hydrazines - dihedral_coeff @dihedral:CT_NT_NT_H~ 0.0 0.0 0.3 0.0 # generic - dihedral_coeff @dihedral:CT_NT_OH_HO 0.0 0.0 0.3 0.0 # generic - dihedral_coeff @dihedral:CT_NT_OS_CT 0.0 0.0 0.3 0.0 # generic hydroxylamines - dihedral_coeff @dihedral:CT_NY_CA_NC 0.000 3.651 0.000 0.0 # neutral arg - dihedral_coeff @dihedral:CT_N~_CT_CT 4.753 -0.734 0.00 0.0 # " CD-N-CA-CB JT-R 2/10/97 - dihedral_coeff @dihedral:CT_N~_CT_C~ -1.737 1.251 -3.501 0.0 # Proline phi CD-N-CA-C (fit to AM1) - dihedral_coeff @dihedral:CT_N~_CT_HC 0.000 0.000 0.000 0.0 # tert. amide - dihedral_coeff @dihedral:CT_N~_SY_CA 2.074 -2.966 2.473 0.0 # sulfonamide - dihedral_coeff @dihedral:CT_OS_CA_CA 0.0 3.37 0.0 0.30 # anisole JT-R 2014/04 fit to MP2/aug-c - dihedral_coeff @dihedral:CT_OS_CA_NC 0.0 4.7 0.0 0.0 # 2-methoxypyridine JT-R 2014/04 fit C - dihedral_coeff @dihedral:CT_OS_CM_CT 0.250 -0.25 0.500 0.0 # ethers AA OPLS/2020 - dihedral_coeff @dihedral:CT_OS_CO_CT 0.250 -0.25 0.500 0.0 # ethers AA OPLS/2020 - dihedral_coeff @dihedral:CT_OS_CO_OH -0.375 -1.358 0.004 0.0 # hexopyranoses - dihedral_coeff @dihedral:CT_OS_CO_OS -0.375 -1.358 0.004 0.0 # hexopyranoses - dihedral_coeff @dihedral:CT_OS_CP_SA 0.61 0.0 0.5 0.0 # 2-methoxy thiophenes JT-R 2014/04 fit - dihedral_coeff @dihedral:CT_OS_CQ_NC 0.0 5.2 0.0 0.0 # diazine - dihedral_coeff @dihedral:CT_OS_CT_CT 0.250 -0.25 0.500 0.0 # ethers AA OPLS/2020 - dihedral_coeff @dihedral:CT_OS_CW_CS 0.0 3.37 0.0 0.30 # - JT-R 2014/04 added for 2-MeOPyrrol - dihedral_coeff @dihedral:CT_OS_CW_NA 1.165 0.285 0.0 0.0 # 2-MeOPyrrole JT-R 2014/04 fit AA/CM1A - dihedral_coeff @dihedral:CT_P~_OS_CT 3.5 -3.3 1.50 0.0 # phosphonates - dihedral_coeff @dihedral:CT_SY_CM_CM 0.500 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:CT_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:CT_SY_OH_HO -0.75 0.0 0.0 0.0 # sulfonic acid 7/08 B3LYP - dihedral_coeff @dihedral:CT_Si_CT_HC 0.000 0.000 0.180 0.0 # silane 2-silapropane - dihedral_coeff @dihedral:CT_Si_OH_HO 0.000 0.000 0.180 0.0 # tentative - dihedral_coeff @dihedral:CT_Si_OS_CT 1.000 0.000 0.000 0.0 # tentative - dihedral_coeff @dihedral:CT_Si_Si_CT 1.000 -0.200 0.000 0.0 # disilane - dihedral_coeff @dihedral:CT_Si_Si_H~ 0.000 0.000 0.100 0.0 # disilane - dihedral_coeff @dihedral:CT_S~_CA_CA 0.000 2.151 0.000 0.295 # thioanisole JT-R 2014/04 fit AA,CM1A - dihedral_coeff @dihedral:CT_S~_CA_NC 1.51 4.0 0.7 0.0 # 2-thiomethylpyridine JT-R 2014/04 fit - dihedral_coeff @dihedral:CT_S~_CP_SA 0.33 -2.30 0.275 0.0 # 2-thiol thiophenes JT-R 2014/04 fit A - dihedral_coeff @dihedral:CT_S~_CQ_NC 0.0 4.8 0.0 0.0 # diazine - dihedral_coeff @dihedral:CT_S~_CW_CS 0.000 2.660 0.000 0.326 # copy for methylthiopyrrole JT-R - dihedral_coeff @dihedral:CT_S~_CW_NA 0.556 -3.865 0.0 0.0 # 2-thiomethoxypyrrole JT-R 2014/04 fit - dihedral_coeff @dihedral:CT_S~_S~_CT 0.000 -7.414 1.705 0.0 # disulfide all-atom - dihedral_coeff @dihedral:CU_CW_OA_CR 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CU_CW_SA_CR 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CW_CS_C!_NA 1.5 1.5 0.87 0.0 # biaryl_23 - dihedral_coeff @dihedral:CW_CS_CB_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CW_CS_CS_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans - dihedral_coeff @dihedral:CW_CS_C~_N~ 0.000 1.100 0.0 0.0 # aryl amides 6/8/06 - dihedral_coeff @dihedral:CW_CS_C~_O~ 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 - dihedral_coeff @dihedral:CW_CS_C~_S= 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 - dihedral_coeff @dihedral:CW_CU_C!_CA -0.400 -0.300 0.500 0.0 # biaryl 4-pyridyltriazole djc 3/15 - dihedral_coeff @dihedral:CW_CV_CT_C~ 0.000 0.000 0.000 0.0 # VHL_3 - dihedral_coeff @dihedral:CW_CW_N~_C~ 0.0 3.0 0.0 0.0 # - dihedral_coeff @dihedral:CW_C~_N~_CA 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CW_C~_N~_CS 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CW_C~_N~_CW 2.300 6.089 0.000 0.0 # 6/8/06 - dihedral_coeff @dihedral:CW_NA_CT_C~ 1.82 -0.78 -1.92 0.0 # VHL_5 - dihedral_coeff @dihedral:CW_NA_CW_C! 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:CW_NA_CW_CS 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:CW_NX_C!_NA 0.0 1.28 0.65 -0.23 # biaryl_30 - dihedral_coeff @dihedral:CW_OA_CR_NB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CW_OA_CW_OS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2MeOFuran - dihedral_coeff @dihedral:CW_OA_CW_S~ 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2MeOFuran - dihedral_coeff @dihedral:CW_SA_CR_NB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CY_CA_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:CY_CW_OA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans - dihedral_coeff @dihedral:CY_CY_CA_CA 0.0 1.9 0.0 0.0 # cyclopropylbenzene 2014/04 JT-R fit - dihedral_coeff @dihedral:CY_CY_CA_NC -0.7 4.30 1.1 0.0 # cyclopropylpyridine JT-R 2014/04 fit - dihedral_coeff @dihedral:CY_CY_CM_CM 1.000 2.000 1.000 0.0 # vinylcyclopropane 6/23 - dihedral_coeff @dihedral:CY_CY_CW_CS 0.0 1.9 0.0 0.0 # cyclopropylpyrrole 2014/04 JT-R fit - dihedral_coeff @dihedral:CY_CY_CW_OA -0.129 -0.71 2.18 0.0 # 2-cyclopropylfuran JT-R 2014/04 fit A - dihedral_coeff @dihedral:CY_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:CY_CY_C^_N^ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:CY_CY_C^_O~ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:CY_CY_N~_H~ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:CY_C^_N^_CA 2.300 6.089 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:CY_C^_N^_CT 2.300 6.089 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:CY_C^_N^_CY 2.300 6.089 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:CY_C^_N^_H~ 0.000 4.900 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:CY_N~_CT_CT 2.300 6.089 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:CZ_CM_CM_CT 0.0 14.0 0.0 0.0 # enyne - dihedral_coeff @dihedral:CZ_CM_CM_HC 0.0 14.0 0.0 0.0 # enyne - dihedral_coeff @dihedral:CZ_CZ_CM_CT 0.000 0.000 0.000 0.0 # enynes - dihedral_coeff @dihedral:CZ_CZ_CM_HC 0.000 0.000 0.000 0.0 # enynes - dihedral_coeff @dihedral:C^_CY_N~_H~ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:Cl_CM_CM_Cl -1.6 14.0 0.0 0.0 # chloroalkene - dihedral_coeff @dihedral:Cl_CM_CM_HC 0.0 14.0 0.0 0.0 # chloroalkene - dihedral_coeff @dihedral:Cl_CT_CA_CA 0.000 -0.400 0.000 0.0 # chloromethyl benzene - Theochem 418(1 - dihedral_coeff @dihedral:Cl_CT_CT_Cl -0.25 0.0 0.000 0.0 # dichloride - dihedral_coeff @dihedral:Cl_CT_C~_N~ 0.650 0.000 0.000 0.0 # 2-chloroamide wlj fit to 6-31G* - dihedral_coeff @dihedral:Cl_CT_C~_O~ -0.650 0.000 0.000 0.0 # 2-chloroamide wlj fit to 6-31G* - dihedral_coeff @dihedral:C|_C!_C!_NC 0.0 2.01 0.0 0.0 # biaryl_22 - dihedral_coeff @dihedral:C|_C!_CP_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C|_C!_CP_S~ 0.0 1.33 0.0 0.0 # biaryl_26 - dihedral_coeff @dihedral:C|_C!_CR_NA 0.0 2.0 0.0 0.0 # biaryl_29 - dihedral_coeff @dihedral:C|_C!_CR_NB 0.0 1.59 0.0 0.0 # biaryl_29 - dihedral_coeff @dihedral:C|_C!_CS_CP 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C|_C!_CS_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C|_C!_CS_CW 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C|_C!_CW_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 - dihedral_coeff @dihedral:C|_C!_CW_NA 0.0 2.0 0.0 0.0 # biaryl_27 - dihedral_coeff @dihedral:C|_C!_CW_NS 0.0 3.01 0.0 0.22 # biaryl_28 keep V4 - dihedral_coeff @dihedral:C|_C!_CW_OS 0.0 1.73 0.0 0.0 # biaryl_25 - dihedral_coeff @dihedral:C|_C!_NX_CW 0.0 1.47 0.0 -0.07 # biaryl_30 - dihedral_coeff @dihedral:C|_C=_CM_CT 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:C|_C=_CM_HC 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:C|_CA_CA_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C|_CA_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C|_C|_C=_CM 1.423 4.055 0.858 0.0 # triene C=C-C=C - dihedral_coeff @dihedral:C|_C|_C=_CT 0.0 0.0 -0.372 0.0 # triene - generic - dihedral_coeff @dihedral:C|_C|_C=_HC 0.0 0.0 -0.372 0.0 # triene - generic - dihedral_coeff @dihedral:C|_C|_CA_CA 1.241 3.353 -0.286 0.0 # stilbene - dihedral_coeff @dihedral:C|_C|_CT_CT 0.346 0.405 -0.904 0.0 # alkenes - dihedral_coeff @dihedral:C|_C|_C|_C= 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:C|_C|_C|_CA 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:C|_C|_C|_CT 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:C|_C|_C|_C| 1.423 4.055 0.858 0.0 # polyene C=C-C=C - dihedral_coeff @dihedral:C|_C|_C|_HC 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:C|_C|_C~_OH 3.2 -3.0 0.0 0.0 # acrylic acid-like - dihedral_coeff @dihedral:C|_C|_C~_O~ 2.5 6.0 0.0 0.0 # acrolein-like - dihedral_coeff @dihedral:C~_C=_C=_C~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:C~_C=_CM_N~ 0.0 14.0 0.0 0.0 # conj. amide - dihedral_coeff @dihedral:C~_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:C~_CM_CM_N~ 0.0 14.0 0.0 0.0 # conj. amide - dihedral_coeff @dihedral:C~_CT_CT_CA -1.406 1.777 0.000 0.0 # Chi-1' Phe, Tyr OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__1 -2.060 -0.313 0.315 0.0 # butanamide - dihedral_coeff @dihedral:C~_CT_CT_CT__2 -1.751 1.606 0.000 0.0 # Chi-1' Leu OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__3 2.994 0.252 0.300 0.0 # Chi-1 Val,Ile OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__4 -1.422 1.068 0.000 0.0 # Chi-1' Val,Ile OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__5 -0.911 0.699 0.000 0.0 # Chi-1' Met OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__6 -1.764 0.700 0.000 0.0 # Chi-1' Glu OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__7 -2.538 0.911 0.000 0.0 # Chi-1' Gln,Glh,Lys,Lyn,Arn OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__8 -1.971 0.770 0.000 0.0 # Chi-1' Arg OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CT__9 -4.16 -0.76 0.96 0.16 # alkyl_hydantoin - dihedral_coeff @dihedral:C~_CT_CT_CV -1.282 1.645 -0.017 0.0 # Chi-1' Hie OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CW -1.282 1.645 -0.017 0.0 # Chi-1' Hie OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_CX -1.708 1.516 -0.502 0.0 # Chi-1' Hip OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_C~__1 -0.550 0.000 1.000 0.0 # dicarboxylic acid - dihedral_coeff @dihedral:C~_CT_CT_C~__2 0.800 0.000 0.900 0.0 # 1,2-diacid monoanion - dihedral_coeff @dihedral:C~_CT_CT_C~__3 1.543 0.696 0.000 0.0 # Chi-1' Asp,Ash OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_C~__4 0.598 1.558 0.255 0.0 # Chi-1' Asn OPLS-AA/M - dihedral_coeff @dihedral:C~_CT_CT_HC 0.0 0.0 0.074 0.0 # dicarboxylic acid - dihedral_coeff @dihedral:C~_CT_CT_OH -5.793 0.405 0.000 0.0 # Chi-1 for Ser & Thr OPLS-AA/M - dihedral_coeff @dihedral:C~_C~_CT_HC 0.000 0.000 0.085 0.0 # dicarbonyls " - dihedral_coeff @dihedral:C~_C~_N~_CT 0.400 4.900 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:C~_C~_OH_HO 3.000 5.500 0.00 0.0 # oxalic acid, etc. - dihedral_coeff @dihedral:C~_N=_C=_CM 0.000 1.300 2.200 0.0 # azadiene fit to Wiberg MP3 - dihedral_coeff @dihedral:C~_NC_OH_HO 3.0 3.0 0.0 0.0 # oxime B3LYP/6-31G* - dihedral_coeff @dihedral:C~_NC_OS_CT 3.0 3.0 0.0 0.0 # oxime 11/00 - dihedral_coeff @dihedral:C~_NM_CT_CT -1.396 -0.427 0.000 0.0 # tertiary amide - dihedral_coeff @dihedral:C~_NM_CT_HC 0.000 0.000 -0.139 0.0 # tertiary amide - dihedral_coeff @dihedral:C~_N~_CT_CT__1 -0.682 0.130 0.338 0.0 # Phi' peptides AA/M - dihedral_coeff @dihedral:C~_N~_CT_CT__2 -1.396 -0.427 0.000 0.0 # N-ethylformamide - dihedral_coeff @dihedral:C~_N~_CT_CT__3 1.130 -1.420 0.440 0.0 # first (theta) torsion for beta-3-pept - dihedral_coeff @dihedral:C~_N~_CT_C~ -2.511 0.210 -0.200 0.0 # Phi peptides AA/M - dihedral_coeff @dihedral:C~_N~_CT_HC__1 0.0 0.0 0.0 0.0 # Phi" peptides AA - dihedral_coeff @dihedral:C~_N~_CT_HC__2 0.000 0.000 -0.139 0.0 # N-methylformamide - dihedral_coeff @dihedral:C~_N~_CY_CY__1 -1.396 -0.427 0.000 0.0 # small ring - dihedral_coeff @dihedral:C~_N~_CY_CY__2 -0.71 2.1 -1.83 0.0 # biaryl_ether_15_scan_2 - dihedral_coeff @dihedral:C~_N~_CY_C^ -1.396 -0.427 0.000 0.0 # small ring - dihedral_coeff @dihedral:C~_N~_OH_HO 5.519 -6.700 0.581 0.0 # hydroxamic acids - dihedral_coeff @dihedral:C~_OS_CT_HC 0.000 0.000 0.1980 0.0 # esters - dihedral_coeff @dihedral:F~_CF_CF_F~ -2.5 0.0 0.250 0.0 # perfluoroalkane JPC 105, 4118 (2001) - dihedral_coeff @dihedral:F~_CT_CA_CA 0.000 0.450 0.000 0.0 # fluoromethyl benzene - Theochem 418(1 - dihedral_coeff @dihedral:F~_CT_CT_Cl -1.0 0.0 0.250 0.0 # 1,2-chlorofluoro ethane - dihedral_coeff @dihedral:F~_CT_CT_F~ -2.5 0.0 0.250 0.0 # 1,2-difluoride - dihedral_coeff @dihedral:F~_CT_CT_HC 0.000 0.000 0.3137 0.0 # trifluoroethanol - dihedral_coeff @dihedral:F~_CT_CT_OH 0.000 0.000 0.5401 0.0 # trifluoroethanol - dihedral_coeff @dihedral:H3_N3_CA_CA 0.000 0.000 0.000 0.0 # anilinium - dihedral_coeff @dihedral:H3_N3_CT_HC 0.000 0.000 0.300 0.0 # ammonium - dihedral_coeff @dihedral:HA_CA_C!_C! 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_C!_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_Br 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_CT 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_Cl 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_F~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_I~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CA_NT 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CB_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CB_CB 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CA_CU_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CM_C!_N~ 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CP_CS_CS 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:HA_CS_CP_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CS_CS_CP 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CS_CS_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CS_CS_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CS_CW_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_CS_CS 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_CV_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_CW_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_NA_CW 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_NS_CT 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_NS_CW 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_OA_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HA_CW_SA_CR 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:HC_C=_C=_HC 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:HC_C=_CA_NC 0.000 0.000 0.000 0.0 # vinylpyridine - JT-R 2014/04 - dihedral_coeff @dihedral:HC_C=_CP_SA 0.000 0.000 0.000 0.0 # vinylthiophene - JT-R 2014/04 - dihedral_coeff @dihedral:HC_C=_C|_CT 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:HC_C=_C|_HC 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:HC_C=_N=_C~ 0.0 0.0 -0.372 0.0 # azadiene - dihedral_coeff @dihedral:HC_CM_C=_C= 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:HC_CM_C=_CT 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:HC_CM_C=_HC 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:HC_CM_CA_NC 0.000 0.000 0.000 0.0 # vinylpyridine - JT-R 2014/04 - dihedral_coeff @dihedral:HC_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene - dihedral_coeff @dihedral:HC_CM_CM_OH 0.0 14.0 0.0 0.0 # vinyl alcohol - dihedral_coeff @dihedral:HC_CM_CM_OS 0.0 14.0 0.0 0.0 # vinyl ether - dihedral_coeff @dihedral:HC_CM_CP_SA 0.000 0.000 0.000 0.0 # vinylthiophene - JT-R 2014/04 - dihedral_coeff @dihedral:HC_CM_CT_CT 0.000 0.000 0.300 0.0 # hydrocarbon - dihedral_coeff @dihedral:HC_CM_CT_HC 0.000 0.000 0.318 0.0 # alkene - dihedral_coeff @dihedral:HC_CM_C~_NM 0.000 0.000 0.000 0.0 # - dihedral_coeff @dihedral:HC_CM_C~_N~ 0.000 0.000 0.000 0.0 # - dihedral_coeff @dihedral:HC_CM_C~_O~ 0.000 0.000 0.000 0.0 # - dihedral_coeff @dihedral:HC_CM_C°_CM 0.0 0.0 0.0 0.0 # allenes - dihedral_coeff @dihedral:HC_CM_OS_CT 0.0 0.0 0.76 0.0 # ethers AA - dihedral_coeff @dihedral:HC_CO_CA_CA 0.000 0.000 0.000 0.0 # phenylacetal - dihedral_coeff @dihedral:HC_CO_CT_CT 0.000 0.000 0.300 0.0 # acetal - dihedral_coeff @dihedral:HC_CO_OS_CT 0.0 0.0 0.76 0.0 # ethers AA - dihedral_coeff @dihedral:HC_CT_C=_C= 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 - dihedral_coeff @dihedral:HC_CT_C=_CM 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 - dihedral_coeff @dihedral:HC_CT_C=_C| 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 - dihedral_coeff @dihedral:HC_CT_CA_CA 0.000 0.000 0.000 0.0 # ethyl benzene, toluene - dihedral_coeff @dihedral:HC_CT_CM_C= 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 - dihedral_coeff @dihedral:HC_CT_CM_CM 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 - dihedral_coeff @dihedral:HC_CT_CM_CT 0.0 0.0 0.300 0.0 # alkenes - dihedral_coeff @dihedral:HC_CT_CM_C° 0.0 0.0 -0.250 0.0 # allenes B3LYP/631Gdp - dihedral_coeff @dihedral:HC_CT_CO_OS 0.0 0.0 0.300 0.0 # alcohols, ethers AA - dihedral_coeff @dihedral:HC_CT_CT_Br 0.0 0.0 0.400 0.0 # alkyl bromide - dihedral_coeff @dihedral:HC_CT_CT_CA 0.000 0.000 0.462 0.0 # ethyl benzene - dihedral_coeff @dihedral:HC_CT_CT_CK 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CT_CM 0.000 0.000 0.366 0.0 # alkene - dihedral_coeff @dihedral:HC_CT_CT_CO 0.000 0.000 0.300 0.0 # acetal - dihedral_coeff @dihedral:HC_CT_CT_CQ 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CT_CR 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CT_CS 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CT_CT 0.000 0.000 0.300 0.0 # hydrocarbon - dihedral_coeff @dihedral:HC_CT_CT_CU 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CT_CV 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CT_CW 0.000 0.000 0.462 0.0 # aromatics - dihedral_coeff @dihedral:HC_CT_CT_CZ 0.000 0.000 0.366 0.0 # alkyne, nitrile - dihedral_coeff @dihedral:HC_CT_CT_Cl 0.0 0.0 0.400 0.0 # alkyl chloride - dihedral_coeff @dihedral:HC_CT_CT_C| 0.000 0.000 0.366 0.0 # alkene - dihedral_coeff @dihedral:HC_CT_CT_C~ 0.000 0.000 -0.100 0.0 # all carbonyls - dihedral_coeff @dihedral:HC_CT_CT_C⟮ 0.000 0.000 -0.076 0.0 # aldehyde & ketone & acyl halide - dihedral_coeff @dihedral:HC_CT_CT_F~ 0.0 0.0 0.400 0.0 # alkyl fluoride - dihedral_coeff @dihedral:HC_CT_CT_HC 0.000 0.000 0.300 0.0 # hydrocarbon 11/99 - dihedral_coeff @dihedral:HC_CT_CT_I~ 0.0 0.0 0.400 0.0 # alkyl iodide - dihedral_coeff @dihedral:HC_CT_CT_N2 0.000 0.000 -0.582 0.0 # ethylguanidinium ion - dihedral_coeff @dihedral:HC_CT_CT_N3 0.000 0.000 0.384 0.0 # ammonium ion all-atom - dihedral_coeff @dihedral:HC_CT_CT_NO 0.000 0.000 -0.225 0.0 # nitroethane - dihedral_coeff @dihedral:HC_CT_CT_NT -1.013 -0.709 0.473 0.0 # amine all-atom - dihedral_coeff @dihedral:HC_CT_CT_OH 0.0 0.0 0.300 0.0 # alcohols, ethers OPLS/2020 - dihedral_coeff @dihedral:HC_CT_CT_OS 0.0 0.0 0.300 0.0 # alcohols, ethers AA - dihedral_coeff @dihedral:HC_CT_CT_P+ 0.000 0.000 0.300 0.0 # " - dihedral_coeff @dihedral:HC_CT_CT_SH 0.000 0.000 0.452 0.0 # thiol all-atom - dihedral_coeff @dihedral:HC_CT_CT_SY__1 0.000 0.000 0.452 0.0 # - dihedral_coeff @dihedral:HC_CT_CT_SY__2 0.0 0.0 0.3500 0.0 # sulfone - dihedral_coeff @dihedral:HC_CT_CT_S~ 0.000 0.000 0.452 0.0 # sulfide all-atom - dihedral_coeff @dihedral:HC_CT_CW_OA 0.0 0.0 0.340 0.0 # 2-Methyl Furan JT-R 2014/04 fit AA/CM - dihedral_coeff @dihedral:HC_CT_CY_CT 0.000 0.000 0.300 0.0 # small ring - dihedral_coeff @dihedral:HC_CT_CY_CY 0.000 0.000 0.300 0.0 # small ring - dihedral_coeff @dihedral:HC_CT_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:HC_CT_C|_CT 0.0 0.0 0.300 0.0 # alkenes - dihedral_coeff @dihedral:HC_CT_C|_C| 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 - dihedral_coeff @dihedral:HC_CT_C~_Br 0.0 0.0 0.360 0.0 # acyl halide - dihedral_coeff @dihedral:HC_CT_C~_CA 0.0 0.0 0.275 0.0 # ketone - dihedral_coeff @dihedral:HC_CT_C~_CT 0.0 0.0 0.275 0.0 # ketone - dihedral_coeff @dihedral:HC_CT_C~_Cl 0.0 0.0 0.360 0.0 # acyl halide - dihedral_coeff @dihedral:HC_CT_C~_F~ 0.0 0.0 0.360 0.0 # acyl halide - dihedral_coeff @dihedral:HC_CT_C~_HC 0.0 0.0 0.360 0.0 # aldehyde - dihedral_coeff @dihedral:HC_CT_C~_NM 0.000 0.000 0.000 0.0 # - dihedral_coeff @dihedral:HC_CT_C~_N~ 0.000 0.000 0.000 0.0 # Psi" peptides AA, all amides - dihedral_coeff @dihedral:HC_CT_C~_O2 0.0 0.0 0.0 0.0 # caboxylates - dihedral_coeff @dihedral:HC_CT_C~_OH 0.0 0.0 0.0 0.0 # acids - dihedral_coeff @dihedral:HC_CT_C~_OS 0.000 0.000 0.1320 0.0 # esters - dihedral_coeff @dihedral:HC_CT_C~_O~ 0.000 0.000 0.000 0.0 # all carbonyls - dihedral_coeff @dihedral:HC_CT_C~_S= 0.0 0.0 0.0 0.0 # thiocarbonyl - dihedral_coeff @dihedral:HC_CT_N2_CA 0.000 0.000 0.177 0.0 # methylguanidinium ion - dihedral_coeff @dihedral:HC_CT_N2_H~ 0.000 0.000 0.000 0.0 # methylguanidinium ion - dihedral_coeff @dihedral:HC_CT_N3_CA 0.000 0.000 0.462 0.0 # anilinium - dihedral_coeff @dihedral:HC_CT_N3_CT 0.0 0.0 0.3017 0.0 # 2ary ammonium - dihedral_coeff @dihedral:HC_CT_N3_H~ 0.000 0.000 0.261 0.0 # ammonium ion all-atom - dihedral_coeff @dihedral:HC_CT_NO_ON 0.000 0.000 0.000 0.0 # nitro compounds - dihedral_coeff @dihedral:HC_CT_NS_CW 0.000 0.000 0.000 0.0 # heterocycles - dihedral_coeff @dihedral:HC_CT_NT_CA 0.0 0.0 0.56 0.0 # amine all-atom - dihedral_coeff @dihedral:HC_CT_NT_CT 0.0 0.0 0.56 0.0 # amine all-atom - dihedral_coeff @dihedral:HC_CT_NT_H~ 0.000 0.000 0.400 0.0 # amine all-atom See also 198. - dihedral_coeff @dihedral:HC_CT_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles - dihedral_coeff @dihedral:HC_CT_N~_H~ 0.000 0.000 0.000 0.0 # N-methylformamide - dihedral_coeff @dihedral:HC_CT_N~_SY 1.362 -1.457 0.149 0.0 # sulfonamide - dihedral_coeff @dihedral:HC_CT_OH_HO__1 0.0 0.0 0.3524 0.0 # alcohols AA 5/02 modified from 0.45 - dihedral_coeff @dihedral:HC_CT_OH_HO__2 -2.589 -1.123 0.270 0.0 # axial cyclohexanol - dihedral_coeff @dihedral:HC_CT_OH_HO__3 0.000 0.000 0.476 0.0 # trifluoroethanol - dihedral_coeff @dihedral:HC_CT_OS_CA 0.0 0.0 0.76 0.0 # ethers AA - dihedral_coeff @dihedral:HC_CT_OS_CM 0.0 0.0 0.76 0.0 # ethers AA - dihedral_coeff @dihedral:HC_CT_OS_CO 0.0 0.0 0.76 0.0 # ethers AA - dihedral_coeff @dihedral:HC_CT_OS_Si 0.000 0.000 0.180 0.0 # silane silyl ether - dihedral_coeff @dihedral:HC_CT_P+_CT 0.000 0.000 0.300 0.0 # phosphonium ion - dihedral_coeff @dihedral:HC_CT_P~_O2 0.0 0.0 0.25 0.0 # phosphonates - dihedral_coeff @dihedral:HC_CT_P~_OS 0.0 0.0 0.25 0.0 # phosphonates - dihedral_coeff @dihedral:HC_CT_SH_HS 0.000 0.000 0.480 0.0 # thiol all-atom (mod 11/99) - dihedral_coeff @dihedral:HC_CT_SY_CA 0.0000 0.0000 0.3500 0.0 # sulfone - dihedral_coeff @dihedral:HC_CT_SY_CT 0.0000 0.0000 0.3500 0.0 # sulfone - dihedral_coeff @dihedral:HC_CT_SY_OH 0.0000 0.0000 0.3500 0.0 # sulfonic acid - dihedral_coeff @dihedral:HC_CT_SY_OY 0.0000 0.0000 0.3500 0.0 # sulfone - dihedral_coeff @dihedral:HC_CT_Si_H~ 0.000 0.000 0.180 0.0 # silane silaethane - dihedral_coeff @dihedral:HC_CT_Si_OH 0.000 0.000 0.180 0.0 # silane silanol - dihedral_coeff @dihedral:HC_CT_Si_OS 0.000 0.000 0.180 0.0 # silane silanol - dihedral_coeff @dihedral:HC_CT_Si_Si 0.000 0.000 0.140 0.0 # disilane - dihedral_coeff @dihedral:HC_CT_S~_CA 0.000 0.000 0.647 0.0 # sulfide all-atom - dihedral_coeff @dihedral:HC_CT_S~_CT 0.000 0.000 0.647 0.0 # sulfide all-atom - dihedral_coeff @dihedral:HC_CT_S~_S~ 0.000 0.000 0.558 0.0 # disulfide all-atom - dihedral_coeff @dihedral:HC_CY_CA_CA 0.000 0.000 0.000 0.0 # cyclopropylbenzene 11/10 - dihedral_coeff @dihedral:HC_CY_CA_NC 0.000 0.000 0.000 0.0 # cyclopropylpyridine 11/10 - dihedral_coeff @dihedral:HC_CY_CM_CM 0.000 0.500 0.000 0.0 # vinylcyclopropane 6/23 - dihedral_coeff @dihedral:HC_CY_CM_HC 0.000 0.500 0.000 0.0 # vinylcyclopropane 6/23 - dihedral_coeff @dihedral:HC_CY_CW_NA 0.000 0.000 0.000 0.0 # cyclopropylpyrrole - JT-R 2014/04 - dihedral_coeff @dihedral:HC_CY_CW_OA 0.000 0.000 0.000 0.0 # cyclopropylfuran - JT-R 2014/04 - dihedral_coeff @dihedral:HC_CY_CY_CA 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_CY_CM 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_CY_CT 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_CY_CW 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_CY_HC 0.000 0.000 0.000 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_C^_N^ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_C^_O~ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_C^_SA 0.0 0.0 0.0 0.0 # small ring JT-R 2014/04 copy for cPr- - dihedral_coeff @dihedral:HC_CY_N~_C~ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:HC_CY_N~_H~ 0.0 0.0 0.0 0.0 # small ring - dihedral_coeff @dihedral:HC_CZ_CZ_CT 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:HC_CZ_CZ_C| 0.0 0.0 0.0 0.0 # alkynes - dihedral_coeff @dihedral:HC_C|_CT_HC 0.000 0.000 0.318 0.0 # alkene - dihedral_coeff @dihedral:HC_C|_C|_C= 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:HC_C|_C|_CT 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:HC_C|_C|_HC 0.0 14.0 0.0 0.0 # triene - dihedral_coeff @dihedral:HC_C~_C~_CT 0.800 -0.760 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:HC_C~_C~_HC__1 0.000 0.000 0.300 0.0 # - dihedral_coeff @dihedral:HC_C~_C~_HC__2 0.800 0.000 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:HC_C~_C~_O~ 0.000 0.000 0.000 0.0 # - dihedral_coeff @dihedral:HC_C~_NC_H~ 0.0 14.0 0.0 0.0 # imine - dihedral_coeff @dihedral:HC_C~_N~_CT 2.300 6.089 0.000 0.0 # amides - V1 changed to 2.3 - dihedral_coeff @dihedral:HC_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides - dihedral_coeff @dihedral:HC_C~_OH_HO 1.500 5.500 0.00 0.0 # carboxylic acid - aliphatic - dihedral_coeff @dihedral:HC_C~_OS_CT 4.669 5.124 0.0000 0.0 # esters - dihedral_coeff @dihedral:HC_NC_NZ_NZ 0.0 0.0 0.0 0.0 # azides - dihedral_coeff @dihedral:HO_OH_CA_CA 0.000 2.060 0.000 0.0 # phenol all-atom JT-R 2014/04 AA+CM1A - dihedral_coeff @dihedral:HO_OH_CA_NC 0.000 3.692 0.000 0.0 # 2-hydroxypyridine - JT-R 2014/04 fit - dihedral_coeff @dihedral:HO_OH_CM_CM 0.000 1.682 0.000 0.0 # enol all-atom - dihedral_coeff @dihedral:HO_OH_CP_CS 0.000 2.060 0.000 0.0 # JT-R 2014/04 added for 2-hydroxy thio - dihedral_coeff @dihedral:HO_OH_CP_SA 2.63 -1.0 0.34 0.0 # 2-hydroxy thiophenes JT-R 2014/04 fit - dihedral_coeff @dihedral:HO_OH_CT_CT 4.478 -2.1746 0.000 0.0 # trifluoroethanol - dihedral_coeff @dihedral:HO_OH_CW_CS 0.000 2.060 0.000 0.0 # JT-R 2014/04 added for 2-hydroxy pyrr - dihedral_coeff @dihedral:HO_OH_CW_NA 0.0 -1.5 0.1 0.0 # JT-R 2014/04 fit AA/CM1A to MP2/aug-c - dihedral_coeff @dihedral:HS_SH_CP_SA 0.79 -3.58 0.3 0.0 # 2-thiol thiophenes JT-R 2014/04 fit A - dihedral_coeff @dihedral:HS_SH_CW_NA -0.95 -4.1 0.0 0.0 # 2-thio pyrrole JT-R 2014/04fit AA/CM1 - dihedral_coeff @dihedral:HS_SH_CW_OA 0.59 -2.50 0.46 0.0 # 2-thiolfuran JT-R 2014/04 fit AA/CM1A - dihedral_coeff @dihedral:H~_N2_CA_CA 0.000 3.900 0.000 0.0 # guanidinium ion - dihedral_coeff @dihedral:H~_N2_CA_N2 0.000 3.900 0.000 0.0 # guanidinium ion - dihedral_coeff @dihedral:H~_N2_CR_NA 0.0 1.87 0.00 -0.18 # aminoimidazol - dihedral_coeff @dihedral:H~_NA_CW_C! 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:H~_NA_CW_CS 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:H~_NA_CW_HA 0.0 5.00 0.0 0.0 # - dihedral_coeff @dihedral:H~_NT_CP_SA 0.0 -1.19 0.0 0.0 # 2-amino thiophenes JT-R 2014/04 fit A - dihedral_coeff @dihedral:H~_NT_CW_OA 0.0 -1.57 0.0 0.0 # 2-aminofuran JT-R fit 2014/04 AA/CM1A - dihedral_coeff @dihedral:H~_NT_NT_H~ 0.0 0.0 0.3 0.0 # generic - dihedral_coeff @dihedral:H~_NT_OH_HO 0.0 0.0 0.3 0.0 # generic - dihedral_coeff @dihedral:H~_NT_OS_CT 0.0 0.0 0.3 0.0 # generic - dihedral_coeff @dihedral:H~_N~_CT_CT 0.000 0.000 0.000 0.0 # peptides - dihedral_coeff @dihedral:H~_N~_CT_C~ 0.000 0.000 0.000 0.0 # peptides - dihedral_coeff @dihedral:H~_N~_C~_C~ 0.000 4.900 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:H~_N~_OH_HO 2.722 -5.154 0.000 0.0 # hydroxamic acids - dihedral_coeff @dihedral:H~_N~_SY_CA 1.671 -4.901 0.669 0.0 # sulfonamide - dihedral_coeff @dihedral:H~_Si_OH_HO 0.000 0.000 0.180 0.0 # tentative - dihedral_coeff @dihedral:H~_Si_OS_CT 0.000 0.000 0.180 0.0 # tentative - dihedral_coeff @dihedral:H~_Si_Si_H~ 0.000 0.000 0.140 0.0 # disilane - dihedral_coeff @dihedral:LP_NB_CR_NA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NB_CV_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NB_NA_CW 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NC_CA_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NC_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NC_CB_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:LP_NC_NC_CA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:N2_CA_CA_CA 0.000 1.620 0.000 -0.44 # benzamidine; fit to 6-31G* 8/02 - dihedral_coeff @dihedral:N=_C=_CM_HC 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NA_C!_CP_CS 2.91 1.83 1.21 0.0 # biaryl_26 - dihedral_coeff @dihedral:NA_C!_CP_S~ 0.63 0.8 1.54 -0.74 # biaryl_26 keep V4 - dihedral_coeff @dihedral:NA_C!_CR_NA 7.33 2.18 0.51 0.0 # biaryl_29 - dihedral_coeff @dihedral:NA_C!_CR_NB 4.0 2.13 1.6 0.0 # biaryl_29 - dihedral_coeff @dihedral:NA_C!_CS_CP 2.91 1.83 1.21 0.0 # biaryl_24 - dihedral_coeff @dihedral:NA_C!_CW_NA 7.33 2.18 0.51 0.0 # biaryl_27 - dihedral_coeff @dihedral:NA_C!_CW_NS 6.25 1.78 1.43 0.0 # biaryl_28 - dihedral_coeff @dihedral:NA_CR_C~_CR -2.000 1.000 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:NA_CR_C~_O~ 2.000 1.000 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:NA_CW_CT_HC 0.071 0.0 0.188 0.0 # 2-alkylpyrrole JT-R 2014/04 fit AA/C - dihedral_coeff @dihedral:NA_CW_CY_CY 1.10 -2.2 0.3 0.0 # 2-cyclopropyl pyrrole JT-R 2014/04 - - dihedral_coeff @dihedral:NA_CW_NT_CT 1.75 -1.12 0.0 0.74 # 2-Me2Npyrrole JT-R 2014/04 fit AA+CM1 - dihedral_coeff @dihedral:NA_CW_NT_H~ 0.0 -2.24 0.0 0.0 # 2-aminopyrroles JT-R 2014/04 fit AA+C - dihedral_coeff @dihedral:NB_CR_C~_CR 0.000 1.000 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:NB_CR_C~_O~ 0.000 1.000 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:NB_CR_N3_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:NB_CR_N3_CT 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:NB_CR_NT_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:NB_CR_NT_H~ 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:NB_CR_N~_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:NB_CR_N~_CT 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:NB_CR_N~_H~ 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:NB_CU_CW_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NB_CU_CW_OA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NB_CU_CW_SA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NB_CV_CT_C~ 0.000 0.000 0.000 0.0 # VHL_3 - dihedral_coeff @dihedral:NB_CV_CW_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NB_CV_CW_OA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NB_CV_CW_SA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NC_C!_C!_NA 0.0 2.84 0.0 0.0 # biaryl_22 - dihedral_coeff @dihedral:NC_C!_C!_NC 0.0 1.11 0.0 -0.13 # biaryl_12 keep V4 - dihedral_coeff @dihedral:NC_C!_CA_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NC_C!_CB_CS 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:NC_C!_CP_CS 0.0 1.95 0.0 0.0 # biaryl_13-18 - dihedral_coeff @dihedral:NC_C!_CP_S~ 0.0 2.65 0.0 0.0 # biaryl_16 - dihedral_coeff @dihedral:NC_C!_CR_NA 0.0 3.33 0.0 0.0 # biaryl_17 - dihedral_coeff @dihedral:NC_C!_CR_NB 0.0 1.03 0.0 0.0 # biaryl_19 - dihedral_coeff @dihedral:NC_C!_CS_CP 0.0 1.95 0.0 0.0 # biaryl_13-18 - dihedral_coeff @dihedral:NC_C!_CS_CS 0.0 1.95 0.0 0.0 # biaryl_13-18 - dihedral_coeff @dihedral:NC_C!_CS_CW 0.0 1.95 0.0 0.0 # biaryl_13-18 - dihedral_coeff @dihedral:NC_C!_CV_NB 0.0 1.03 0.0 0.0 # 2-pyridinyl-4-triazole - dihedral_coeff @dihedral:NC_C!_CW_CS 0.0 1.95 0.0 0.0 # biaryl_13-18 - dihedral_coeff @dihedral:NC_C!_CW_NA 0.0 3.33 0.0 0.0 # biaryl_17 - dihedral_coeff @dihedral:NC_C!_CW_NS 0.0 3.7 0.0 0.0 # biaryl_18 - dihedral_coeff @dihedral:NC_C!_CW_OS 0.0 2.29 0.0 0.0 # biaryl_15 - dihedral_coeff @dihedral:NC_C!_NX_CW 0.0 2.49 0.0 0.0 # biaryl_20 - dihedral_coeff @dihedral:NC_C!_N~_CM 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NC_C!_N~_C~ 0.0 2.17 0.0 0.0 # biphenyl-like - dihedral_coeff @dihedral:NC_CA_CT_HC 0.0 0.0 0.100 0.0 # 2-methylpyridine JT-R 2014/04 fit AA - dihedral_coeff @dihedral:NC_CA_NT_CT -0.92 5.10 0.0 0.0 # 2-NMe2-pyridine JT-R 2014/04 fit AA/C - dihedral_coeff @dihedral:NC_CA_NT_H~ 0.000 3.80 0.0 0.0 # 2-amino pyridine, JT-R 2014/04 fit AA - dihedral_coeff @dihedral:NC_CA_OS_CA -3.76 5.03 0.61 0.46 # biaryl_ether_15_scan_1_Phi1 - dihedral_coeff @dihedral:NC_C~_N~_CA 0.000 6.089 0.000 0.0 # quanidine 11/10 - dihedral_coeff @dihedral:NE_CT_CT_CT 4.64 -1.27 0.45 0.08 # alkyl_hydantoin - dihedral_coeff @dihedral:NM_CT_CT_CT 1.964 0.000 0.659 0.0 # tertiary amide - dihedral_coeff @dihedral:NM_CT_CT_HC 0.000 0.000 0.464 0.0 # tertiary amide - dihedral_coeff @dihedral:NT_CT_CT_Cl 2.0 0.0 0.0 0.0 # 2-chloroethylamines - dihedral_coeff @dihedral:NT_CT_CT_NT 11.035 -0.968 0.270 0.0 # amine all-atom - dihedral_coeff @dihedral:NT_CT_CT_OH 8.000 0.0 0.0 0.0 # 2-aminoethanol 6-31G* fit - wj - dihedral_coeff @dihedral:NT_CT_C~_OH 5.260 0.820 0.0 0.0 # neutral amino acid - dihedral_coeff @dihedral:NT_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-aminopyrro - dihedral_coeff @dihedral:NT_CW_NA_H~ 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-aminopyrro - dihedral_coeff @dihedral:NT_CW_OA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2NH2Furan - dihedral_coeff @dihedral:N~_CT_CT_CA 1.712 0.725 0.366 0.0 # Chi-1 Phe, Tyr OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CT__1 1.572 0.159 0.200 0.0 # Chi-1 Leu OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CT__2 1.964 0.000 0.659 0.0 # N-propylformamide - dihedral_coeff @dihedral:N~_CT_CT_CT__3 0.214 0.541 0.392 0.0 # Chi-1 Met OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CT__4 1.987 0.457 0.820 0.0 # Chi-1 Glu OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CT__5 0.884 0.897 0.880 0.0 # Chi-1 Gln,Glh,Lys,Lyn,Arn OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CT__6 0.103 0.653 0.563 0.0 # Chi-1 Arg OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CT__7 1.572 0.159 0.200 0.0 # Chi-1 Pro OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CV -0.542 0.435 0.000 0.0 # Chi-1 Hie OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CW -0.542 0.435 0.000 0.0 # Chi-1 Hid OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_CX -3.038 0.419 0.000 0.0 # Chi-1 Hip OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_C~__1 -9.000 2.000 0.800 0.0 # Central (phi) torsion for beta-3-pept - dihedral_coeff @dihedral:N~_CT_CT_C~__2 -7.890 0.662 0.997 0.0 # Chi-1 Asp,Ash OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_C~__3 -5.501 1.527 0.000 0.0 # Chi-1 Asn OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_CT_HC 0.000 0.000 0.464 0.0 # N-ethylformamide - dihedral_coeff @dihedral:N~_CT_CT_OH 6.258 -1.037 1.367 0.0 # Chi-1 for Ser & Thr OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_C~_N~__1 1.810 2.155 -0.470 0.0 # Psi peptides AA/M - dihedral_coeff @dihedral:N~_CT_C~_N~__2 -0.940 2.755 -2.670 0.0 # Psi Pro OPLS-AA/M - dihedral_coeff @dihedral:N~_CT_C~_O~ 0.000 0.000 0.000 0.0 # peptides - dihedral_coeff @dihedral:N~_C~_C~_CT -0.500 0.200 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:N~_C~_C~_HC -0.900 0.300 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:N~_C~_C~_O~ 0.000 0.000 0.000 0.0 # dicarbonyls " - dihedral_coeff @dihedral:N~_C~_NC_CA 0.0 14.0 0.0 0.0 # quanidine - dihedral_coeff @dihedral:N~_C~_NC_CT 0.0 14.0 0.0 0.0 # quanidine - dihedral_coeff @dihedral:N~_C~_NC_CZ 0.0 14.0 0.0 0.0 # quanidine - dihedral_coeff @dihedral:N~_C~_NC_H~ 0.0 14.0 0.0 0.0 # quanidine - dihedral_coeff @dihedral:N~_C~_N~_CT 4.6 0.0 0.0 0.0 # alkyl urea wlj 09/08 - dihedral_coeff @dihedral:N~_C~_N~_C~ 2.300 6.089 0.000 0.0 # imides - dihedral_coeff @dihedral:N~_C~_N~_H~ 0.000 4.900 0.000 0.0 # imides - dihedral_coeff @dihedral:N~_C~_OH_HO -2.000 5.000 0.0 0.0 # carbamates - dihedral_coeff @dihedral:N~_C~_OS_CT -2.000 5.000 0.0 0.0 # carbamates - dihedral_coeff @dihedral:O2_P~_OS_CT__1 0.0 0.0 0.00 0.0 # phosphonates - dihedral_coeff @dihedral:O2_P~_OS_CT__2 0.90 -2.93 2.64 0.0 # dimethyl phosphate - dihedral_coeff @dihedral:OA_CR_NB_CU 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:OA_CR_N~_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:OA_CR_N~_H~__1 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:OA_CR_N~_H~__2 0.0 2.133 0.0 0.0 # aniline-like - dihedral_coeff @dihedral:OA_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans - dihedral_coeff @dihedral:OA_CW_CS_HA 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:OA_CW_CT_CT 0.14 -0.09 0.54 0.0 # 2-alkyl furans JT-R 2014/04 fit AA+C - dihedral_coeff @dihedral:OA_CW_C~_CW 0.000 1.500 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:OA_CW_C~_O~ -0.750 1.500 0.000 0.0 # hetero diketones 4/08 - dihedral_coeff @dihedral:OA_CW_NT_CT 0.0 -1.40 1.30 0.47 # 2-Me2N-furan JT-R 2014/04 fit AA/CM1A - dihedral_coeff @dihedral:OA_CW_N~_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:OA_CW_N~_H~ 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:OA_CW_OH_HO 1.3 -1.0 0.33 0.0 # 2-hydroxyfuran JT-R 2014/04 fit AA/CM - dihedral_coeff @dihedral:OA_CW_OS_CT 1.5 -0.574 1.3 0.0 # 2-methoxyfuran JT-R 2014/04 fit AA/CM - dihedral_coeff @dihedral:OA_CW_S~_CT 1.2 -2.84 1.2 0.0 # 2-thiomethylfuran JT-R 2014/04 fit AA - dihedral_coeff @dihedral:OH_CT_CT_OH__1 9.508 0.00 0.000 0.0 # diols only AA - dihedral_coeff @dihedral:OH_CT_CT_OH__2 12.234 0.00 0.000 0.0 # triols only AA - dihedral_coeff @dihedral:OH_CT_CT_OH__3 9.066 0.0 0.0 0.0 # hexopyranoses - dihedral_coeff @dihedral:OH_CT_CT_OS 4.319 0.0 0.0 0.0 # hexopyranoses - dihedral_coeff @dihedral:OH_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-hydroxypyr - dihedral_coeff @dihedral:OH_CW_CS_HA 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-hydroxypyr - dihedral_coeff @dihedral:OH_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-hydroxypyr - dihedral_coeff @dihedral:OH_C~_N~_CT 2.300 6.089 0.0 0.0 # carbamates - dihedral_coeff @dihedral:OH_C~_N~_H~ 0.000 4.900 0.0 0.0 # carbamates - dihedral_coeff @dihedral:OH_P~_OH_HO 0.0 0.0 0.00 0.0 # phosphonates - dihedral_coeff @dihedral:OS_CO_OH_HO -1.257 -1.806 0.003 0.0 # hexopyranoses - dihedral_coeff @dihedral:OS_CP_CS_CS 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:OS_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:OS_CT_CT_OS -0.550 0.0 0.0 0.0 # polyethers, crown ethers - dihedral_coeff @dihedral:OS_CW_C!_NA 2.8 2.1 1.3 0.0 # biaryl_25 - dihedral_coeff @dihedral:OS_CW_CT_C~ 0.34 -0.27 0.63 0.0 # VHL_2 - dihedral_coeff @dihedral:OS_C~_N~_CT 2.300 6.089 0.0 0.0 # carbamates - dihedral_coeff @dihedral:OS_C~_N~_H~ 0.000 4.900 0.0 0.0 # carbamates - dihedral_coeff @dihedral:OS_C~_OS_CT 4.669 5.124 0.0000 0.0 # carbonates - tentative - dihedral_coeff @dihedral:OS_Si_OS_Si 0.000 0.000 0.000 0.0 # tentative - dihedral_coeff @dihedral:OY_SY_CM_CM 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:OY_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 - dihedral_coeff @dihedral:OY_SY_OH_HO 0.75 0.0 0.0 0.0 # sulfonic acid 7/08 B3LYP - dihedral_coeff @dihedral:O~_C^_N^_CA 0.000 6.089 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:O~_C^_N^_CT 0.000 6.089 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:O~_C^_N^_CY 0.000 20.000 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:O~_C^_N^_H~ 0.000 4.900 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:O~_C~_C~_CT 0.000 0.500 0.000 0.0 # dicarbonyls Kahn & Bruice - dihedral_coeff @dihedral:O~_C~_C~_HC 0.000 0.200 0.000 0.0 # dicarbonyls BMC 8,1881(2000) - dihedral_coeff @dihedral:O~_C~_C~_O~ 1.60 3.20 0.0 0.0 # dicarbonyls " - dihedral_coeff @dihedral:O~_C~_NM_CT 0.000 4.900 0.000 0.0 # tert. amides 2/29/04 - dihedral_coeff @dihedral:O~_C~_N~_CA 0.000 6.089 0.000 0.0 # amides - dihedral_coeff @dihedral:O~_C~_N~_CM 0.000 6.089 0.000 0.0 # amides - dihedral_coeff @dihedral:O~_C~_N~_CT 0.000 6.089 0.000 0.0 # amides - dihedral_coeff @dihedral:O~_C~_N~_CY 0.000 6.089 0.000 0.0 # small ring amides - dihedral_coeff @dihedral:O~_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides wlj 6/20/97 - dihedral_coeff @dihedral:O~_C~_N~_OH 0.000 6.603 0.000 0.0 # hydroxamic acids - dihedral_coeff @dihedral:O~_C~_OH_HO__1 0.000 5.500 0.00 0.0 # carboxylic acid - aliphatic - dihedral_coeff @dihedral:O~_C~_OH_HO__2 0.000 5.000 0.00 0.0 # benzoic acids - dihedral_coeff @dihedral:O~_C~_OS_CA 0.000 5.000 0.000 0.0 # phenyl acetate - dihedral_coeff @dihedral:O~_C~_OS_CT__1 0.000 5.124 0.0000 0.0 # esters - dihedral_coeff @dihedral:O~_C~_OS_CT__2 0.000 5.000 0.00 0.0 # benzoic esters - dihedral_coeff @dihedral:O~_P~_OH_HO 0.0 0.0 0.00 0.0 # phosphonates - dihedral_coeff @dihedral:O~_P~_OS_CA 0.0 0.0 0.00 0.0 # phosphonates - dihedral_coeff @dihedral:P~_OS_CT_HC 0.0 0.0 0.30 0.0 # phosphonates - dihedral_coeff @dihedral:S=_C~_N~_CA 0.000 6.500 0.000 0.0 # thioamides MP3/6-31+G** - dihedral_coeff @dihedral:S=_C~_N~_CM 0.000 6.500 0.000 0.0 # thioamides (Wiberg & Rush) - dihedral_coeff @dihedral:S=_C~_N~_CT 0.000 6.500 0.000 0.0 # thioamides fit to - dihedral_coeff @dihedral:S=_C~_N~_H~ -0.700 5.000 0.000 0.0 # thioamides wlj 01/00; 09/08 - dihedral_coeff @dihedral:S=_C~_OH_HO 0.000 5.500 0.00 0.0 # thioacids guess - dihedral_coeff @dihedral:S=_C~_OS_CT 0.000 5.000 0.000 0.0 # thioesters guess - dihedral_coeff @dihedral:SA_CP_CP_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:SA_CP_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:SA_CP_CS_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:SA_CP_CT_CT 0.0 0.26 0.1 0.0 # 2-alkyl thiophenes JT-R 2014/04 fit A - dihedral_coeff @dihedral:SA_CP_CT_HC 0.97 0.08 0.14 0.0 # 2-alkyl thiophenes JT-R 2014/04 fit A - dihedral_coeff @dihedral:SA_CP_CY_CY 0.0 -1.04 0.0 0.23 # 2-cyclopropyl thiophenes JT-R 2014/04 - dihedral_coeff @dihedral:SA_CP_CY_HC 1.19 0.0 0.40 0.0 # 2-cyclopropyl thiophenes JT-R 2014/04 - dihedral_coeff @dihedral:SA_CR_NB_CU 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:SA_CR_NB_CV 0.0 7.250 0.0 0.0 # - dihedral_coeff @dihedral:SA_CR_NT_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:SA_CR_NT_H~ 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:SA_CR_N~_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:SA_CR_N~_H~__1 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:SA_CR_N~_H~__2 0.0 2.133 0.0 0.0 # aniline-like - dihedral_coeff @dihedral:SA_CW_CU_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:SA_CW_CV_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:SA_CW_CW_HA 0.0 10.75 0.0 0.0 # - dihedral_coeff @dihedral:SA_CW_N~_CA 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:SA_CW_N~_H~ 0.0 2.100 0.0 0.0 # diarylamine - dihedral_coeff @dihedral:SH_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro - dihedral_coeff @dihedral:SH_CW_CS_HA 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro - dihedral_coeff @dihedral:SH_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro - dihedral_coeff @dihedral:SY_CM_CM_CT 0.0 14.0 0.0 0.0 # vinyl sulfone - dihedral_coeff @dihedral:SY_CM_CM_HC 0.0 14.0 0.0 0.0 # vinyl sulfone - dihedral_coeff @dihedral:Si_CT_CT_HC 0.000 0.000 0.260 0.0 # silane 1-silapropane - dihedral_coeff @dihedral:Si_CT_CT_Si 5.200 -0.500 0.000 0.0 # silane - dihedral_coeff @dihedral:Si_OS_Si_CT 0.000 0.000 0.000 0.0 # tentative - dihedral_coeff @dihedral:S~_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes - dihedral_coeff @dihedral:S~_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro - dihedral_coeff @dihedral:S~_CW_CS_HA 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro - dihedral_coeff @dihedral:S~_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro - } # (end of dihedral_coeffs) - - write_once("Data Dihedrals By Type") { - @dihedral:€€_€€_SY_OY @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* - @dihedral:€€_C£_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_C£_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_C€_Br_XB @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dBr*_i* @atom:*_b*_a*_dXB*_i* - @dihedral:€€_C€_Cl_XC @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dXC*_i* - @dihedral:€€_C€_I~_XI @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dI~*_i* @atom:*_b*_a*_dXI*_i* - @dihedral:€€_CA_CA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CA_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CB_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CB_CN_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCN*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CB_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CK_NA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CK_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CK_NC_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CM_CM_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CM_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CM_CU_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CM_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CR_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CR_NA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CR_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CR_NC_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CS_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CS_C~_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CW_CV_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CW_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CW_NA_€€__1 @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CW_NA_€€__2 @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CW_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CY_CY_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CY_C^_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CY_N^_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CY_S~_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_CZ_CZ_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_C|_C|_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_C~_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NA_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NA_CN_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCN*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NA_CR_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NA_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NA_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NB_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NB_CR_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NB_CU_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NB_CV_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NB_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NC_CA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NC_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NC_CQ_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_d??*_i* - @dihedral:€€_NC_CR_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* - 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@dihedral:C€_CS_CW_H€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dH?*_i* - @dihedral:C€_CS_CW_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:C€_CT_NA_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:C€_CT_N§_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:C€_CW_CV_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:C€_CW_CW_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:C€_NA_CB_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:C€_NA_CB_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:C€_NA_CW_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:C€_NA_CW_H€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dH?*_i* - @dihedral:C€_NB_CB_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:C€_NC_CA_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:C€_NC_CB_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:C€_NC_CB_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:C€_NC_CQ_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:C€_N^_CT_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:C€_N~_CQ_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:H€_CT_NA_C€ @atom:*_b*_a*_dH?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:H€_CT_N§_C€ @atom:*_b*_a*_dH?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:H€_CW_CW_C€ @atom:*_b*_a*_dH?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:N€_CA_CA_N€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:N€_CA_CB_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:N€_CA_CB_N€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:N€_CB_CB_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:N€_CB_CB_N€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:N€_CR_CS_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:N€_CR_CW_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:N€_CR_NA_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:N€_CR_NB_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:N€_CW_CW_N€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:N€_C~_CB_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:N€_C~_CB_N€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:N€_NA_CW_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:N€_NA_CW_H€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dH?*_i* - @dihedral:O€_CA_CA_N€ @atom:*_b*_a*_dO?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:O€_CA_CA_O€ @atom:*_b*_a*_dO?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:S€_CA_CA_S€ @atom:*_b*_a*_dS?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dS?*_i* - @dihedral:C€_CA_SH_HS @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* - @dihedral:C€_CW_CV_HA @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:C€_CW_CW_HA @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:C€_NA_CT_CT__1 @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C€_NA_CT_CT__2 @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C€_NA_CT_OS__1 @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:C€_NA_CT_OS__2 @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:C€_NC_CQ_HA @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:C€_N^_CT_HC @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C€_N~_CQ_HA @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:C€_N§_CT_CT @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C€_N§_CT_OS @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:H€_CW_CW_HA @atom:*_b*_a*_dH?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:N€_CA_N2_H~ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:N€_CA_NT_H~ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:N€_CA_SH_HS @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* - @dihedral:N€_CR_SA_CW @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* - 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@dihedral:HC_CT_CK_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_d??*_i* - @dihedral:HC_CT_CP_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_d??*_i* - @dihedral:HC_CT_CQ_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_d??*_i* - @dihedral:HC_CT_CR_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* - @dihedral:HC_CT_CS_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* - @dihedral:HC_CT_CU_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* - @dihedral:HC_CT_CV_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_d??*_i* - @dihedral:HC_CT_CW_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* - @dihedral:H~_NA_CB_€€ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* - 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@dihedral:CA_CA_CT_O€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CM_C=_CT_O€ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CM_CM_CT_O€ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CS_CS_CS_N€ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:CT_C=_C~_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_CA_CA_N€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:CT_CA_CA_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_CA_CA_S€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dS?*_i* - @dihedral:CT_CM_CT_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_CM_C~_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_CT_CC_N€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCC*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:CT_CT_CO_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_CT_CT_O€__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_CT_CT_O€__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_C~_NC_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CT_OS_CT_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:CW_CV_CS_C€ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:CW_CV_CS_N€ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:CZ_CM_CM_C€ @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:C~_CT_CT_S€ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS?*_i* - @dihedral:HA_C=_C=_C€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:HA_CA_CA_N€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:HA_CA_CA_O€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:HA_CA_CA_S€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dS?*_i* - @dihedral:HA_CM_C!_N€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:HA_CS_CW_C€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:HA_CS_CW_N€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:HA_CW_CV_C€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:HC_CM_CT_O€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:HC_CT_CC_N€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCC*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:HC_CT_OS_C€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:HC_CY_N^_C€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:HC_C~_NC_O€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:NA_CS_CS_C€ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:NA_CS_CS_N€ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:NB_CV_CS_C€ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:NB_CV_CS_N€ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:NC_C!_CU_C€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:NC_C!_CU_N€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:NC_CA_CB_O€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:NC_CS_CS_C€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:N~_CT_CT_S€ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS?*_i* - @dihedral:O2_P~_OS_C€ @atom:*_b*_a*_dO2*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:OS_CS_CS_C€ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:OS_CS_CS_N€ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:O~_C~_CB_C€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* - @dihedral:O~_C~_CB_N€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:O~_C~_CR_N€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN?*_i* - @dihedral:O~_C~_CR_O€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dO?*_i* - @dihedral:C!_C!_CA_NC @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:C!_C!_CM_C~ @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C!_C!_NC_CA @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:C!_C!_N~_C~ @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C!_CA_CA_HA @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:C!_CA_CA_NC @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:C2_C2_C2_Br @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:C2_C2_C2_C2 @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* - @dihedral:C2_C2_C2_F~ @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:C2_C2_OH_HO @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C2_CH_C2_C2 @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* - @dihedral:C2_CH_OH_HO @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C2_CT_C2_C2 @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* - @dihedral:C2_CT_OH_HO @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C3_C2_C2_Br @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:C3_C2_C2_C2 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* - @dihedral:C3_C2_C2_C3 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC3*_i* - @dihedral:C3_C2_C2_F~ @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:C3_C2_OH_HO @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C3_C2_OS_C2 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC2*_i* - @dihedral:C3_C2_OS_C3 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC3*_i* - @dihedral:C3_CH_OH_HO @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C3_CT_OH_HO @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C=_C!_C!_NC @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:C=_C!_CP_CS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:C=_C!_CP_S~ @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:C=_C!_CR_NA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:C=_C!_CR_NB @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:C=_C!_CS_CP @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:C=_C!_CS_CS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:C=_C!_CS_CW @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:C=_C!_CW_CS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:C=_C!_CW_NA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:C=_C!_CW_NS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* - @dihedral:C=_C!_CW_OS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:C=_C!_NX_CW @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:C=_C=_CT_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C=_CA_CA_CA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:C=_CA_CA_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C=_CA_CA_HA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:C=_CM_CT_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C=_CM_OS_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C=_CT_OH_HO @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C=_C|_C|_C= @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:C=_N=_C~_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C=_N=_C~_HC @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_C!_C!_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_C!_C!_NA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CA_C!_C!_NC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CA_C!_CA_NC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CA_C!_CP_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CA_C!_CP_S~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:CA_C!_CR_NA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CA_C!_CR_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CA_C!_CR_OA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:CA_C!_CR_SA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:CA_C!_CS_CP @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:CA_C!_CS_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CA_C!_CS_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CA_C!_CU_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CA_C!_CV_NB__1 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CA_C!_CV_NB__2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CA_C!_CW_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CA_C!_CW_NA__1 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CA_C!_CW_NA__2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CA_C!_CW_NS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* - @dihedral:CA_C!_CW_OS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CA_C!_CW_SA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:CA_C!_C~_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_C!_NA_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CA_C!_NA_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CA_C!_NC_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_C!_NX_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CA_C!_NX_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CA_C!_N~_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CA_C!_N~_C~__1 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CA_C!_N~_C~__2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CA_C=_CM_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_C=_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_CA_Br_XB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dBr*_i* @atom:*_b*_a*_dXB*_i* - @dihedral:CA_CA_C!_C! @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* - @dihedral:CA_CA_C!_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_CA_C!_NC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CA_CA_C=_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_CA_CA_Br @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:CA_CA_CA_C! @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* - @dihedral:CA_CA_CA_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_CA_CA_CB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:CA_CA_CA_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CA_CA_CA_CY @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:CA_CA_CA_Cl @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:CA_CA_CA_F~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:CA_CA_CA_HA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:CA_CA_CA_I~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dI~*_i* - @dihedral:CA_CA_CB_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_CA_CB_CB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:CA_CA_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_CA_CT_Br @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:CA_CA_CT_N~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CA_CA_CT_P~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* - @dihedral:CA_CA_Cl_XC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dXC*_i* - @dihedral:CA_CA_C|_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_CA_C~_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_CA_C~_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_CA_C~_N~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CA_CA_C~_OH @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CA_CA_C~_OS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CA_CA_C~_O~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CA_CA_I~_XI @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dI~*_i* @atom:*_b*_a*_dXI*_i* - @dihedral:CA_CA_N2_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CA_CA_NO_ON @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNO*_i* @atom:*_b*_a*_dON*_i* - @dihedral:CA_CA_NT_CQ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCQ*_i* - @dihedral:CA_CA_NT_CR @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:CA_CA_NT_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_CA_NT_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CA_CA_NT_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CA_CA_NZ_CZ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:CA_CA_N~_CQ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCQ*_i* - @dihedral:CA_CA_N~_CR @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:CA_CA_N~_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_CA_N~_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CA_CA_N~_C~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CA_CA_N~_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CA_CA_OS_C~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CA_CA_OS_P~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dP~*_i* - @dihedral:CA_CA_SH_HS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* - @dihedral:CA_CA_SY_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_CA_SY_N~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CA_CA_Si_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CA_CB_CA_CB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:CA_CB_CB_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_CM_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_CT_CT_C~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CA_CT_CT_N3 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* - @dihedral:CA_CT_CT_NT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* - @dihedral:CA_CT_C~_O~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CA_CT_OH_HO @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CA_CT_P~_O2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dO2*_i* - @dihedral:CA_CT_P~_OS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CA_CY_CY_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CA_CY_CY_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_CY_CY_CY @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:CA_C|_C|_C= @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:CA_C|_C|_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_C|_C|_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_C|_C|_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_C~_N~_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_C~_N~_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CA_C~_N~_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CA_C~_N~_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CA_C~_OH_HO @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CA_C~_OS_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_NC_CA_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_NC_CA_HA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:CA_NC_NC_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_NC_NC_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CA_NM_CT_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_N~_CT_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_OS_CA_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CA_SY_CM_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CA_SY_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CA_SY_OH_HO @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CB_CA_CB_CB @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:CB_CA_N2_H~ @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CB_CB_CB_CA @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CB_CB_CB_CB @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:CB_SY_CM_CM @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CB_SY_CM_HC @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CF_CF_CF_CF @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* - @dihedral:CF_CF_CF_F~ @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:CH_C2_C2_C2 @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* - @dihedral:CH_C2_C2_CH @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCH*_i* - @dihedral:CH_C2_OH_HO @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CK_NA_CT_CT__1 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CK_NA_CT_CT__2 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CK_NA_CT_OS @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CK_N§_CT_CT @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CK_N§_CT_OS__1 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CK_N§_CT_OS__2 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CM_C=_C=_CM @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CM_C=_C=_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CM_C=_C=_HC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CM_C=_CA_CA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CM_C=_CA_NC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CM_C=_C|_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CM_C=_C|_HC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CM_C=_C~_OH @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CM_C=_C~_O~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CM_CA_CA_HA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:CM_CM_CA_CA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CM_CM_CA_NC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CM_CM_CP_SA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:CM_CM_CT_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CM_CM_CT_F~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:CM_CM_CW_CS @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CM_CM_CW_NA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CM_CM_CW_OA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:CM_CM_CZ_CZ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:CM_CM_C~_NM @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* - @dihedral:CM_CM_C~_N~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CM_CM_C~_OH @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CM_CM_C~_O~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CM_CM_OS_CA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CM_CM_OS_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CM_CT_OH_HO @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CM_CY_CY_CY @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:CM_CZ_CZ_HC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CM_C~_N~_H~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CP_CS_CS_CP @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:CQ_N~_CT_CA @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CQ_N~_CT_CT @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CR_NA_CT_CT @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CR_NA_CT_C~ @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CR_NA_CT_OS @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CR_NB_CU_CW @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CR_NB_CV_CW @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CR_NB_CV_HA @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:CR_N§_CT_CT @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CR_N§_CT_OS @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CR_SA_CW_CV @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* - @dihedral:CS_CP_SA_CP @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:CS_CP_SH_HS @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* - @dihedral:CS_CS_C!_NA @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CS_CS_C~_N~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CS_CS_C~_O~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CS_CS_C~_S= @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dS=*_i* - @dihedral:CS_CW_C!_NA @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CS_CW_CT_CT @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CS_CW_CT_C~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CS_CW_C~_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CS_CW_C~_O~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CS_CW_NS_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CS_CW_NT_CT @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CS_CW_NT_H~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CS_CW_OA_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CS_CW_SH_HS @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* - @dihedral:CS_C~_N~_CA @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CS_C~_N~_CS @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CS_C~_N~_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CS_C~_N~_H~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_C2_C2_C2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* - @dihedral:CT_C=_C=_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CT_C=_C=_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_C=_C=_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_C=_C|_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CA_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_CA_CA_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CM_C=_C= @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:CT_CM_C=_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CM_C=_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_CM_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_CM_CM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CM_CM_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_CM_CM_OH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CT_CM_CM_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CT_CM_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CM_C°_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC°*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CT_CP_CS_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CT_CP_SA_CP @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:CT_CT_C+_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC+*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_C+_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC+*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_CT_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_CT_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CT_CT_CQ_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CT_CT_CT_Br @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:CT_CT_CT_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_CT_CT_CO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* - @dihedral:CT_CT_CT_CT__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_CT_CT__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_CT_CZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:CT_CT_CT_Cl @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:CT_CT_CT_C~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CT_CT_CT_C~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CT_CT_CT_C~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CT_CT_CT_C~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CT_CT_CT_F~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:CT_CT_CT_I~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dI~*_i* - @dihedral:CT_CT_CT_N3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* - @dihedral:CT_CT_CT_NT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* - @dihedral:CT_CT_CT_OH__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CT_CT_CT_OH__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CT_CT_CT_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CT_CT_CT_SH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* - @dihedral:CT_CT_CT_SY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* - @dihedral:CT_CT_CT_Si @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* - @dihedral:CT_CT_CT_S~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:CT_CT_CW_NA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CT_CT_CZ_CZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:CT_CT_C~_Br @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:CT_CT_C~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_C~_Cl @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:CT_CT_C~_F~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:CT_CT_C~_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_CT_C~_N~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CT_CT_C~_N~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CT_CT_C~_N~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CT_CT_C~_N~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CT_CT_C~_N~__5 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CT_CT_C~_O2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO2*_i* - @dihedral:CT_CT_C~_OH__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CT_CT_C~_OH__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CT_CT_C~_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CT_CT_C~_O~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CT_CT_C~_O~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CT_CT_C~_O~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CT_CT_C~_O~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CT_CT_C~_O~__5 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CT_CT_C~_O~__6 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CT_CT_C~_O~__7 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CT_CT_N2_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_CT_N2_H3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH3*_i* - @dihedral:CT_CT_N2_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_N3_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_N3_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_NC_NZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNZ*_i* - @dihedral:CT_CT_NM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_NO_ON @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNO*_i* @atom:*_b*_a*_dON*_i* - @dihedral:CT_CT_NT_H~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_NT_H~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_NT_H~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_NT_H~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_NT_H~__5 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_N~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_N~_SY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* - @dihedral:CT_CT_OH_HO__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CT_CT_OH_HO__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CT_CT_OS_C~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CT_CT_OS_P~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dP~*_i* - @dihedral:CT_CT_P+_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP+*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_SH_HS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* - @dihedral:CT_CT_SY_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_SY_OY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* - @dihedral:CT_CT_Si_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_Si_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_CT_S~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CT_S~_S~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:CT_CW_OA_CW @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CT_CY_CM_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CT_CY_CY_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CY_CY_CY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:CT_CZ_CZ_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CT_CZ_CZ_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_CZ_CZ_C| @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dC|*_i* - @dihedral:CT_C|_C=_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_C|_C=_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_C|_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_C|_C|_C= @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:CT_C|_C|_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_C~_C=_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CT_C~_C~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_C~_NC_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_C~_NM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_C~_N~_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_C~_N~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_C~_N~_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_C~_N~_OH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CT_C~_OH_HO__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CT_C~_OH_HO__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CT_C~_OS_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_C~_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_N2_CA_N2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* - @dihedral:CT_N2_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_N3_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_NC_NC_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NC_NZ_NZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dNZ*_i* - @dihedral:CT_NM_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NM_CT_C~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CT_NM_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_NS_CW_C! @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* - @dihedral:CT_NS_CW_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CT_NT_CP_SA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:CT_NT_CT_CT__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NT_CT_CT__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NT_CT_CT__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NT_CT_CT__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NT_NT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NT_NT_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_NT_OH_HO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CT_NT_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_NY_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CT_N~_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_N~_CT_C~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CT_N~_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_N~_SY_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_OS_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_OS_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CT_OS_CM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_OS_CO_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_OS_CO_OH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:CT_OS_CO_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CT_OS_CP_SA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:CT_OS_CQ_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CT_OS_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_OS_CW_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CT_OS_CW_NA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CT_P~_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_SY_CM_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CT_SY_CM_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_SY_OH_HO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CT_Si_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CT_Si_OH_HO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:CT_Si_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_Si_Si_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CT_Si_Si_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CT_S~_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CT_S~_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CT_S~_CP_SA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:CT_S~_CQ_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CT_S~_CW_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CT_S~_CW_NA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CT_S~_S~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CU_CW_OA_CR @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:CU_CW_SA_CR @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:CW_CS_C!_NA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CW_CS_CB_CB @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:CW_CS_CS_CW @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CW_CS_C~_N~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:CW_CS_C~_O~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CW_CS_C~_S= @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dS=*_i* - @dihedral:CW_CU_C!_CA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CW_CV_CT_C~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CW_CW_N~_C~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CW_C~_N~_CA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CW_C~_N~_CS @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CW_C~_N~_CW @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CW_NA_CT_C~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:CW_NA_CW_C! @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* - @dihedral:CW_NA_CW_CS @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CW_NX_C!_NA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:CW_OA_CR_NB @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CW_OA_CW_OS @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:CW_OA_CW_S~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:CW_SA_CR_NB @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:CY_CA_CA_HA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:CY_CW_OA_CW @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:CY_CY_CA_CA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CY_CY_CA_NC @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:CY_CY_CM_CM @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:CY_CY_CW_CS @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:CY_CY_CW_OA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:CY_CY_CY_CY @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:CY_CY_C^_N^ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* - @dihedral:CY_CY_C^_O~ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:CY_CY_N~_H~ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CY_C^_N^_CA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:CY_C^_N^_CT @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CY_C^_N^_CY @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:CY_C^_N^_H~ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:CY_N~_CT_CT @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CZ_CM_CM_CT @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CZ_CM_CM_HC @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:CZ_CZ_CM_CT @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:CZ_CZ_CM_HC @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C^_CY_N~_H~ @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:Cl_CM_CM_Cl @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:Cl_CM_CM_HC @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:Cl_CT_CA_CA @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:Cl_CT_CT_Cl @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:Cl_CT_C~_N~ @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:Cl_CT_C~_O~ @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:C|_C!_C!_NC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:C|_C!_CP_CS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:C|_C!_CP_S~ @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:C|_C!_CR_NA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:C|_C!_CR_NB @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:C|_C!_CS_CP @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:C|_C!_CS_CS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:C|_C!_CS_CW @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:C|_C!_CW_CS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:C|_C!_CW_NA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:C|_C!_CW_NS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* - @dihedral:C|_C!_CW_OS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:C|_C!_NX_CW @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:C|_C=_CM_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C|_C=_CM_HC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C|_CA_CA_CA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:C|_CA_CA_HA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:C|_C|_C=_CM @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:C|_C|_C=_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C|_C|_C=_HC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C|_C|_CA_CA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:C|_C|_CT_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C|_C|_C|_C= @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:C|_C|_C|_CA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:C|_C|_C|_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C|_C|_C|_C| @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* - @dihedral:C|_C|_C|_HC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C|_C|_C~_OH @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:C|_C|_C~_O~ @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:C~_C=_C=_C~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C~_C=_CM_N~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:C~_CM_CM_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C~_CM_CM_N~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:C~_CT_CT_CA @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:C~_CT_CT_CT__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__3 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__4 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__5 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__6 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__7 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__8 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CT__9 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_CT_CT_CV @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* - @dihedral:C~_CT_CT_CW @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:C~_CT_CT_CX @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCX*_i* - @dihedral:C~_CT_CT_C~__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C~_CT_CT_C~__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C~_CT_CT_C~__3 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C~_CT_CT_C~__4 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C~_CT_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C~_CT_CT_OH @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:C~_C~_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C~_C~_N~_CT @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_C~_OH_HO @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C~_N=_C=_CM @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:C~_NC_OH_HO @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C~_NC_OS_CT @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_NM_CT_CT @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_NM_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C~_N~_CT_CT__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_N~_CT_CT__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_N~_CT_CT__3 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:C~_N~_CT_C~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:C~_N~_CT_HC__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C~_N~_CT_HC__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:C~_N~_CY_CY__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:C~_N~_CY_CY__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:C~_N~_CY_C^ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* - @dihedral:C~_N~_OH_HO @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:C~_OS_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:F~_CF_CF_F~ @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:F~_CT_CA_CA @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:F~_CT_CT_Cl @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:F~_CT_CT_F~ @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:F~_CT_CT_HC @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:F~_CT_CT_OH @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:H3_N3_CA_CA @atom:*_b*_a*_dH3*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:H3_N3_CT_HC @atom:*_b*_a*_dH3*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HA_CA_C!_C! @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* - @dihedral:HA_CA_C!_CA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HA_CA_CA_Br @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:HA_CA_CA_CB @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:HA_CA_CA_CT @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HA_CA_CA_Cl @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:HA_CA_CA_F~ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:HA_CA_CA_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:HA_CA_CA_I~ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dI~*_i* - @dihedral:HA_CA_CA_NT @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* - @dihedral:HA_CA_CB_CA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HA_CA_CB_CB @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* - @dihedral:HA_CA_CU_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:HA_CM_C!_N~ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:HA_CP_CS_CS @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:HA_CP_SA_CP @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:HA_CS_CP_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:HA_CS_CS_CP @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:HA_CS_CS_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:HA_CS_CS_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:HA_CS_CW_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:HA_CW_CS_CS @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:HA_CW_CV_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:HA_CW_CW_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:HA_CW_NA_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:HA_CW_NS_CT @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HA_CW_NS_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:HA_CW_OA_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:HA_CW_SA_CR @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:HC_C=_C=_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_C=_CA_NC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:HC_C=_CP_SA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:HC_C=_C|_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_C=_C|_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_C=_N=_C~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:HC_CM_C=_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:HC_CM_C=_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CM_C=_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_CM_CA_NC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:HC_CM_CM_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_CM_CM_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:HC_CM_CM_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:HC_CM_CP_SA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:HC_CM_CT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CM_CT_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_CM_C~_NM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* - @dihedral:HC_CM_C~_N~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:HC_CM_C~_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:HC_CM_C°_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC°*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HC_CM_OS_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CO_CA_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CO_CT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CO_OS_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_C=_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:HC_CT_C=_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HC_CT_C=_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* - @dihedral:HC_CT_CA_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_CM_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:HC_CT_CM_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HC_CT_CM_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_CM_C° @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC°*_i* - @dihedral:HC_CT_CO_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:HC_CT_CT_Br @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:HC_CT_CT_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_CT_CK @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCK*_i* - @dihedral:HC_CT_CT_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HC_CT_CT_CO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* - @dihedral:HC_CT_CT_CQ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCQ*_i* - @dihedral:HC_CT_CT_CR @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:HC_CT_CT_CS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:HC_CT_CT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_CT_CU @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCU*_i* - @dihedral:HC_CT_CT_CV @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* - @dihedral:HC_CT_CT_CW @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:HC_CT_CT_CZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:HC_CT_CT_Cl @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:HC_CT_CT_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* - @dihedral:HC_CT_CT_C~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:HC_CT_CT_C⟮ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC⟮*_i* - @dihedral:HC_CT_CT_F~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:HC_CT_CT_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_CT_CT_I~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dI~*_i* - @dihedral:HC_CT_CT_N2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* - @dihedral:HC_CT_CT_N3 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* - @dihedral:HC_CT_CT_NO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNO*_i* - @dihedral:HC_CT_CT_NT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* - @dihedral:HC_CT_CT_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:HC_CT_CT_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:HC_CT_CT_P+ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP+*_i* - @dihedral:HC_CT_CT_SH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* - @dihedral:HC_CT_CT_SY__1 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* - @dihedral:HC_CT_CT_SY__2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* - @dihedral:HC_CT_CT_S~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:HC_CT_CW_OA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:HC_CT_CY_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_CY_CY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:HC_CT_CZ_CZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:HC_CT_C|_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_C|_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* - @dihedral:HC_CT_C~_Br @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dBr*_i* - @dihedral:HC_CT_C~_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_C~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_C~_Cl @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:HC_CT_C~_F~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dF~*_i* - @dihedral:HC_CT_C~_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_CT_C~_NM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* - @dihedral:HC_CT_C~_N~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:HC_CT_C~_O2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO2*_i* - @dihedral:HC_CT_C~_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:HC_CT_C~_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:HC_CT_C~_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:HC_CT_C~_S= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dS=*_i* - @dihedral:HC_CT_N2_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_N2_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_CT_N3_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_N3_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_N3_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_CT_NO_ON @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNO*_i* @atom:*_b*_a*_dON*_i* - @dihedral:HC_CT_NS_CW @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:HC_CT_NT_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_NT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_NT_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_CT_NZ_CZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:HC_CT_N~_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_CT_N~_SY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* - @dihedral:HC_CT_OH_HO__1 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:HC_CT_OH_HO__2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:HC_CT_OH_HO__3 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:HC_CT_OS_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_OS_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HC_CT_OS_CO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* - @dihedral:HC_CT_OS_Si @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* - @dihedral:HC_CT_P+_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP+*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_P~_O2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dO2*_i* - @dihedral:HC_CT_P~_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:HC_CT_SH_HS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* - @dihedral:HC_CT_SY_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_SY_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_SY_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:HC_CT_SY_OY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* - @dihedral:HC_CT_Si_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_CT_Si_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:HC_CT_Si_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:HC_CT_Si_Si @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* - @dihedral:HC_CT_S~_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CT_S~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CT_S~_S~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:HC_CY_CA_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CY_CA_NC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:HC_CY_CM_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HC_CY_CM_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_CY_CW_NA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:HC_CY_CW_OA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:HC_CY_CY_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HC_CY_CY_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HC_CY_CY_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CY_CY_CW @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:HC_CY_CY_CY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:HC_CY_CY_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_CY_C^_N^ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* - @dihedral:HC_CY_C^_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:HC_CY_C^_SA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:HC_CY_N~_C~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:HC_CY_N~_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_CZ_CZ_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_CZ_CZ_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dC|*_i* - @dihedral:HC_C|_CT_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_C|_C|_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* - @dihedral:HC_C|_C|_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_C|_C|_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_C~_C~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_C~_C~_HC__1 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_C~_C~_HC__2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:HC_C~_C~_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:HC_C~_NC_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_C~_N~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_C~_N~_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:HC_C~_OH_HO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:HC_C~_OS_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HC_NC_NZ_NZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dNZ*_i* - @dihedral:HO_OH_CA_CA @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:HO_OH_CA_NC @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:HO_OH_CM_CM @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:HO_OH_CP_CS @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:HO_OH_CP_SA @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:HO_OH_CT_CT @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:HO_OH_CW_CS @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:HO_OH_CW_NA @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:HS_SH_CP_SA @atom:*_b*_a*_dHS*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:HS_SH_CW_NA @atom:*_b*_a*_dHS*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:HS_SH_CW_OA @atom:*_b*_a*_dHS*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:H~_N2_CA_CA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:H~_N2_CA_N2 @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* - @dihedral:H~_N2_CR_NA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:H~_NA_CW_C! @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* - @dihedral:H~_NA_CW_CS @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:H~_NA_CW_HA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:H~_NT_CP_SA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:H~_NT_CW_OA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:H~_NT_NT_H~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:H~_NT_OH_HO @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:H~_NT_OS_CT @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:H~_N~_CT_CT @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:H~_N~_CT_C~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:H~_N~_C~_C~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:H~_N~_OH_HO @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:H~_N~_SY_CA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:H~_Si_OH_HO @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:H~_Si_OS_CT @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:H~_Si_Si_H~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:LP_NB_CR_NA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:LP_NB_CV_CW @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:LP_NB_NA_CW @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:LP_NC_CA_CA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:LP_NC_CA_HA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:LP_NC_CB_CA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:LP_NC_NC_CA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:N2_CA_CA_CA @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:N=_C=_CM_HC @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:NA_C!_CP_CS @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:NA_C!_CP_S~ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:NA_C!_CR_NA @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:NA_C!_CR_NB @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:NA_C!_CS_CP @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:NA_C!_CW_NA @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:NA_C!_CW_NS @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* - @dihedral:NA_CR_C~_CR @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:NA_CR_C~_O~ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:NA_CW_CT_HC @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:NA_CW_CY_CY @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:NA_CW_NT_CT @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:NA_CW_NT_H~ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:NB_CR_C~_CR @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* - @dihedral:NB_CR_C~_O~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:NB_CR_N3_CA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:NB_CR_N3_CT @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:NB_CR_NT_CA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:NB_CR_NT_H~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:NB_CR_N~_CA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:NB_CR_N~_CT @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:NB_CR_N~_H~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:NB_CU_CW_HA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:NB_CU_CW_OA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:NB_CU_CW_SA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:NB_CV_CT_C~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:NB_CV_CW_HA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:NB_CV_CW_OA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* - @dihedral:NB_CV_CW_SA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* - @dihedral:NC_C!_C!_NA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:NC_C!_C!_NC @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* - @dihedral:NC_C!_CA_HA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:NC_C!_CB_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:NC_C!_CP_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:NC_C!_CP_S~ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* - @dihedral:NC_C!_CR_NA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:NC_C!_CR_NB @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:NC_C!_CS_CP @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:NC_C!_CS_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:NC_C!_CS_CW @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:NC_C!_CV_NB @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dNB*_i* - @dihedral:NC_C!_CW_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:NC_C!_CW_NA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:NC_C!_CW_NS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* - @dihedral:NC_C!_CW_OS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:NC_C!_NX_CW @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:NC_C!_N~_CM @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:NC_C!_N~_C~ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:NC_CA_CT_HC @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:NC_CA_NT_CT @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:NC_CA_NT_H~ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:NC_CA_OS_CA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:NC_C~_N~_CA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:NE_CT_CT_CT @atom:*_b*_a*_dNE*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:NM_CT_CT_CT @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:NM_CT_CT_HC @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:NT_CT_CT_Cl @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* - @dihedral:NT_CT_CT_NT @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* - @dihedral:NT_CT_CT_OH @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:NT_CT_C~_OH @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:NT_CW_NA_CW @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:NT_CW_NA_H~ @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:NT_CW_OA_CW @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:N~_CT_CT_CA @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:N~_CT_CT_CT__1 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_CT_CT_CT__2 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_CT_CT_CT__3 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_CT_CT_CT__4 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_CT_CT_CT__5 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_CT_CT_CT__6 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_CT_CT_CT__7 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_CT_CT_CV @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* - @dihedral:N~_CT_CT_CW @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:N~_CT_CT_CX @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCX*_i* - @dihedral:N~_CT_CT_C~__1 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:N~_CT_CT_C~__2 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:N~_CT_CT_C~__3 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:N~_CT_CT_HC @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:N~_CT_CT_OH @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:N~_CT_C~_N~__1 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:N~_CT_C~_N~__2 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* - @dihedral:N~_CT_C~_O~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:N~_C~_C~_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_C~_C~_HC @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:N~_C~_C~_O~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:N~_C~_NC_CA @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:N~_C~_NC_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_C~_NC_CZ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCZ*_i* - @dihedral:N~_C~_NC_H~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:N~_C~_N~_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:N~_C~_N~_C~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:N~_C~_N~_H~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:N~_C~_OH_HO @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:N~_C~_OS_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O2_P~_OS_CT__1 @atom:*_b*_a*_dO2*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O2_P~_OS_CT__2 @atom:*_b*_a*_dO2*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OA_CR_NB_CU @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* - @dihedral:OA_CR_N~_CA @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:OA_CR_N~_H~__1 @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:OA_CR_N~_H~__2 @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:OA_CW_CS_CS @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:OA_CW_CS_HA @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:OA_CW_CT_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OA_CW_C~_CW @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:OA_CW_C~_O~ @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:OA_CW_NT_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OA_CW_N~_CA @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:OA_CW_N~_H~ @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:OA_CW_OH_HO @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:OA_CW_OS_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OA_CW_S~_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OH_CT_CT_OH__1 @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:OH_CT_CT_OH__2 @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:OH_CT_CT_OH__3 @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:OH_CT_CT_OS @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:OH_CW_CS_CS @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:OH_CW_CS_HA @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:OH_CW_NA_CW @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:OH_C~_N~_CT @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OH_C~_N~_H~ @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:OH_P~_OH_HO @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:OS_CO_OH_HO @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:OS_CP_CS_CS @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:OS_CP_SA_CP @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:OS_CT_CT_OS @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* - @dihedral:OS_CW_C!_NA @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* - @dihedral:OS_CW_CT_C~ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* - @dihedral:OS_C~_N~_CT @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OS_C~_N~_H~ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:OS_C~_OS_CT @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:OS_Si_OS_Si @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* - @dihedral:OY_SY_CM_CM @atom:*_b*_a*_dOY*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:OY_SY_CM_HC @atom:*_b*_a*_dOY*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:OY_SY_OH_HO @atom:*_b*_a*_dOY*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:O~_C^_N^_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:O~_C^_N^_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O~_C^_N^_CY @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:O~_C^_N^_H~ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:O~_C~_C~_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O~_C~_C~_HC @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:O~_C~_C~_O~ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* - @dihedral:O~_C~_NM_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O~_C~_N~_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:O~_C~_N~_CM @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:O~_C~_N~_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O~_C~_N~_CY @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:O~_C~_N~_H~ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:O~_C~_N~_OH @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* - @dihedral:O~_C~_OH_HO__1 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:O~_C~_OH_HO__2 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:O~_C~_OS_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:O~_C~_OS_CT__1 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O~_C~_OS_CT__2 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:O~_P~_OH_HO @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:O~_P~_OS_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:P~_OS_CT_HC @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:S=_C~_N~_CA @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:S=_C~_N~_CM @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* - @dihedral:S=_C~_N~_CT @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:S=_C~_N~_H~ @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:S=_C~_OH_HO @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* - @dihedral:S=_C~_OS_CT @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:SA_CP_CP_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:SA_CP_CS_CS @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:SA_CP_CS_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:SA_CP_CT_CT @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:SA_CP_CT_HC @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:SA_CP_CY_CY @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* - @dihedral:SA_CP_CY_HC @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:SA_CR_NB_CU @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* - @dihedral:SA_CR_NB_CV @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* - @dihedral:SA_CR_NT_CA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:SA_CR_NT_H~ @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:SA_CR_N~_CA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:SA_CR_N~_H~__1 @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:SA_CR_N~_H~__2 @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:SA_CW_CU_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:SA_CW_CV_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:SA_CW_CW_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:SA_CW_N~_CA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* - @dihedral:SA_CW_N~_H~ @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* - @dihedral:SH_CW_CS_CS @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:SH_CW_CS_HA @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:SH_CW_NA_CW @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* - @dihedral:SY_CM_CM_CT @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:SY_CM_CM_HC @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:Si_CT_CT_HC @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* - @dihedral:Si_CT_CT_Si @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* - @dihedral:Si_OS_Si_CT @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* - @dihedral:S~_CP_SA_CP @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* - @dihedral:S~_CW_CS_CS @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* - @dihedral:S~_CW_CS_HA @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* - @dihedral:S~_CW_NA_CW @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* - } # (end of dihedrals by type) - - - # ---------- Improper Interactions: ---------- - # https://docs.lammps.org/dihedral_opls.html - # https://docs.lammps.org/improper_cvff.html - # https://docs.lammps.org/improper_harmonic.html - # Syntax: - # improper_coeff ImproperTypeName parameters - - - write_once("In Settings") { - improper_coeff @improper:CM_CT_CM_CT -4.0000 -1 2 # allenes improper - improper_coeff @improper:CM_CT_CM_HC -4.0000 -1 2 # allenes improper - improper_coeff @improper:CM_HC_CM_CT -4.0000 -1 2 # allenes improper - improper_coeff @improper:CM_HC_CM_HC -4.0000 -1 2 # allenes improper - improper_coeff @improper:O~_C~_X~_Y~ 10.5000 -1 2 # improper torsion - improper_coeff @improper:Z~_CA_X~_Y~ 2.5000 -1 2 # improper torsion 9/08 was 2.2 - improper_coeff @improper:Z~_CM_X~_Y~ 15.0000 -1 2 # improper torsion - improper_coeff @improper:Z~_N~_X~_Y~ 2.5000 -1 2 # improper torsion 9/08 was 2.0 - } # (end of improper_coeffs) - - write_once("Data Impropers By Type (opls_imp.py)") { - @improper:CM_CT_CM_CT @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* - @improper:CM_CT_CM_HC @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* - @improper:CM_HC_CM_CT @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* - @improper:CM_HC_CM_HC @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* - @improper:O~_C~_X~_Y~ @atom:*_b*_a*_d*_iO~* @atom:*_b*_a*_d*_iC~* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* - @improper:Z~_CA_X~_Y~ @atom:*_b*_a*_d*_iZ~* @atom:*_b*_a*_d*_iCA* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* - @improper:Z~_CM_X~_Y~ @atom:*_b*_a*_d*_iZ~* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* - @improper:Z~_N~_X~_Y~ @atom:*_b*_a*_d*_iZ~* @atom:*_b*_a*_d*_iN~* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* - } # (end of impropers by type) - - - # LAMMPS supports many different kinds of bonded and non-bonded - # interactions which can be selected at run time. Eventually - # we must inform LAMMPS which of them we will need. We specify - # this in the "In Init" section: - - write_once("In Init") { - units real - atom_style full - bond_style harmonic - angle_style harmonic - dihedral_style opls - improper_style cvff #("harmonic" also works but coeffs should be 2x larger) - # NOTE: in the original oplsaa.lt file the pair style was - # lj/cut/coul/long 11.0 11.0 - # but with an accompanying note stating that OPLSAA/M (2015) - # uses a different pair style, the one used here - # (as I trusted the original author) - pair_style lj/charmm/coul/long 9.0 11.0 - pair_modify mix geometric - special_bonds lj/coul 0.0 0.0 0.5 - kspace_style pppm 0.0001 - } #end of init parameters - -} diff --git a/moltemplate/force_fields/oplsaa.lt b/moltemplate/force_fields/oplsaa.lt index 2fb0f19..52b28e7 100644 --- a/moltemplate/force_fields/oplsaa.lt +++ b/moltemplate/force_fields/oplsaa.lt @@ -10333,25 +10333,33 @@ OPLSAA { write_once("In Settings") { - improper_coeff @improper:CM_CT_CM_CT -4.0000 -1 2 # allenes improper - improper_coeff @improper:CM_CT_CM_HC -4.0000 -1 2 # allenes improper - improper_coeff @improper:CM_HC_CM_CT -4.0000 -1 2 # allenes improper - improper_coeff @improper:CM_HC_CM_HC -4.0000 -1 2 # allenes improper - improper_coeff @improper:O~_C~_X~_Y~ 10.5000 -1 2 # improper torsion - improper_coeff @improper:Z~_CA_X~_Y~ 2.5000 -1 2 # improper torsion 9/08 was 2.2 - improper_coeff @improper:Z~_CM_X~_Y~ 15.0000 -1 2 # improper torsion - improper_coeff @improper:Z~_N~_X~_Y~ 2.5000 -1 2 # improper torsion 9/08 was 2.0 + improper_coeff @improper:O~_C~_€€_€€ 10.5000 -1 2 # improper torsion + improper_coeff @improper:€€_CA_€€_€€ 2.5000 -1 2 # improper torsion 9/08 was 2.2 + improper_coeff @improper:€€_CM_€€_€€ 15.0000 -1 2 # improper torsion + improper_coeff @improper:€€_N~_€€_€€ 2.5000 -1 2 # improper torsion 9/08 was 2.0 + # The next 4 impropers weren't in the 2008 version. They are in the 2023 version + # Unfortunately, they are causing problems, overwriting legitimate impropers. + # For now, I will comment them out. + # Later, I will revisit these -Andrew 2024-12-02 + # improper_coeff @improper:CM_CT_CM_CT -4.0000 -1 2 # allenes improper + # improper_coeff @improper:CM_CT_CM_HC -4.0000 -1 2 # allenes improper + # improper_coeff @improper:CM_HC_CM_CT -4.0000 -1 2 # allenes improper + # improper_coeff @improper:CM_HC_CM_HC -4.0000 -1 2 # allenes improper } # (end of improper_coeffs) write_once("Data Impropers By Type (opls_imp.py)") { - @improper:CM_CT_CM_CT @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* - @improper:CM_CT_CM_HC @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* - @improper:CM_HC_CM_CT @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* - @improper:CM_HC_CM_HC @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* - @improper:O~_C~_X~_Y~ @atom:*_b*_a*_d*_iO~* @atom:*_b*_a*_d*_iC~* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* - @improper:Z~_CA_X~_Y~ @atom:*_b*_a*_d*_iZ~* @atom:*_b*_a*_d*_iCA* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* - @improper:Z~_CM_X~_Y~ @atom:*_b*_a*_d*_iZ~* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* - @improper:Z~_N~_X~_Y~ @atom:*_b*_a*_d*_iZ~* @atom:*_b*_a*_d*_iN~* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* + @improper:O~_C~_€€_€€ @atom:*_b*_a*_d*_iO~* @atom:*_b*_a*_d*_iC~* @atom:*_b*_a*_d*_i??* @atom:*_b*_a*_d*_i??* + @improper:€€_CA_€€_€€ @atom:*_b*_a*_d*_i??* @atom:*_b*_a*_d*_iCA* @atom:*_b*_a*_d*_i??* @atom:*_b*_a*_d*_i??* + @improper:€€_CM_€€_€€ @atom:*_b*_a*_d*_i??* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_i??* @atom:*_b*_a*_d*_i??* + @improper:€€_N~_€€_€€ @atom:*_b*_a*_d*_i??* @atom:*_b*_a*_d*_iN~* @atom:*_b*_a*_d*_i??* @atom:*_b*_a*_d*_i??* + # The next 4 impropers weren't in the 2008 version. They are in the 2023 version + # Unfortunately, they are causing problems, overwriting legitimate impropers. + # For now, I will comment them out. + # Later, I will revisit these -Andrew 2024-12-02 + # @improper:CM_CT_CM_CT @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* + # @improper:CM_CT_CM_HC @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* + # @improper:CM_HC_CM_CT @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* + # @improper:CM_HC_CM_HC @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* } # (end of impropers by type)