# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 21:07:51 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 4-(ethylsulfanyl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCSc1ccc(cc1)C(O)=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 81M  81M  '4-(ethylsulfanyl)benzoic acid'  ligand  22  12  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_81M
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 81M  C10  C  C     0   0.529  -3.3561  -0.1498   0.0256
 81M  C01  C  CH3   0  -0.661   4.9010  -0.7442   0.0186
 81M  C02  C  CH2   0  -0.572   3.3936  -0.9342   0.0234
 81M  C04  C  CR6   0  -0.096   0.8920   0.3607   0.0431
 81M  C05  C  CR16  0  -0.257   0.0292   1.4628   0.0426
 81M  C06  C  CR16  0  -0.243  -1.3374   1.2778   0.0377
 81M  C07  C  CR6   0  -0.099  -1.8849  -0.0064   0.0330
 81M  C08  C  CR16  0  -0.240  -1.0244  -1.1015   0.0340
 81M  C09  C  CR16  0  -0.246   0.3493  -0.9237   0.0394
 81M  O11  O  OH1   0  -0.596  -3.7573  -1.4147   0.0242
 81M  O12  O  O     0  -0.444  -4.1243   0.7839   0.0211
 81M  H1   H  HCH3  0   0.241   5.2422  -0.2174   0.9093
 81M  H2   H  HCH3  0   0.254   5.3865  -1.7193   0.0005
 81M  H3   H  HCH3  0   0.241   5.2330  -0.1890  -0.8584
 81M  H4   H  HCH2  0   0.279   3.0707  -1.4730  -0.8677
 81M  H5   H  HCH2  0   0.279   3.0805  -1.4988   0.9018
 81M  H6   H  HCR6  0   0.271   0.4306   2.4688   0.0446
 81M  H7   H  HCR6  0   0.269  -1.9868   2.1431   0.0368
 81M  H8   H  HCR6  0   0.270  -1.4115  -2.1113   0.0310
 81M  H9   H  HCR6  0   0.274   0.9856  -1.7971   0.0407
 81M  H10  H  HOH1  0   0.487  -4.7251  -1.4527   0.0179
 81M  S03  S  S2    0   0.060   2.6093   0.7019   0.0495

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 81M  O12  C10  double    1.209  0.020  1.209
 81M  C10  O11  single    1.327  0.020  1.327
 81M  C10  C07  single    1.478  0.020  1.478
 81M  C08  C07  aromatic  1.393  0.020  1.393
 81M  C08  C09  aromatic  1.385  0.020  1.385
 81M  C07  C06  aromatic  1.396  0.020  1.396
 81M  C09  C04  aromatic  1.394  0.020  1.394
 81M  C06  C05  aromatic  1.379  0.020  1.379
 81M  C04  C05  aromatic  1.400  0.020  1.400
 81M  C04  S03  single    1.751  0.020  1.751
 81M  S03  C02  single    1.815  0.020  1.815
 81M  C02  C01  single    1.519  0.020  1.519
 81M  C01  H1   single    0.970  0.020  1.090
 81M  C01  H2   single    0.970  0.020  1.090
 81M  C01  H3   single    0.970  0.020  1.090
 81M  C02  H4   single    0.970  0.020  1.090
 81M  C02  H5   single    0.970  0.020  1.090
 81M  C05  H6   single    0.930  0.020  1.080
 81M  C06  H7   single    0.930  0.020  1.080
 81M  C08  H8   single    0.930  0.020  1.080
 81M  C09  H9   single    0.930  0.020  1.080
 81M  O11  H10  single    0.850  0.020  0.980

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 81M  O12  C10  O11  122.95  3.000
 81M  O11  C10  C07  113.16  3.000
 81M  O12  C10  C07  123.88  3.000
 81M  H3   C01  H2   107.87  3.000
 81M  H3   C01  H1   108.43  3.000
 81M  H2   C01  H1   107.86  3.000
 81M  H3   C01  C02  111.63  3.000
 81M  H2   C01  C02  109.28  3.000
 81M  H1   C01  C02  111.63  3.000
 81M  H5   C02  H4   108.51  3.000
 81M  H5   C02  S03  109.34  3.000
 81M  H4   C02  S03  109.23  3.000
 81M  H5   C02  C01  110.63  3.000
 81M  H4   C02  C01  110.68  3.000
 81M  S03  C02  C01  108.43  3.000
 81M  C09  C04  C05  119.04  3.000
 81M  C05  C04  S03  116.82  3.000
 81M  C09  C04  S03  124.14  3.000
 81M  H6   C05  C06  119.46  3.000
 81M  H6   C05  C04  120.19  3.000
 81M  C06  C05  C04  120.35  3.000
 81M  H7   C06  C07  120.03  3.000
 81M  H7   C06  C05  119.18  3.000
 81M  C07  C06  C05  120.79  3.000
 81M  C08  C07  C06  118.75  3.000
 81M  C06  C07  C10  118.65  3.000
 81M  C08  C07  C10  122.60  3.000
 81M  H8   C08  C09  118.35  3.000
 81M  H8   C08  C07  120.86  3.000
 81M  C09  C08  C07  120.79  3.000
 81M  H9   C09  C08  118.70  3.000
 81M  H9   C09  C04  121.02  3.000
 81M  C08  C09  C04  120.28  3.000
 81M  H10  O11  C10  109.85  3.000
 81M  C04  S03  C02  104.37  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 81M  CONST_01  C07  C08  C09  C04    0.00   0.0  0
 81M  CONST_02  C07  C06  C05  C04    0.00   0.0  0
 81M  CONST_03  C08  C07  C06  C05    0.00   0.0  0
 81M  CONST_04  C08  C09  C04  C05    0.00   0.0  0
 81M  CONST_05  C09  C08  C07  C06    0.00   0.0  0
 81M  CONST_06  C09  C04  C05  C06    0.00   0.0  0
 81M  CONST_07  C09  C08  C07  C10  180.00   0.0  0
 81M  CONST_08  C05  C06  C07  C10  180.00   0.0  0
 81M  CONST_09  C08  C09  C04  S03  180.00   0.0  0
 81M  CONST_10  C06  C05  C04  S03  180.00   0.0  0
 81M  CONST_11  H8   C08  C09  C04  180.00   0.0  0
 81M  CONST_12  H7   C06  C05  C04  180.00   0.0  0
 81M  CONST_13  H9   C09  C04  C05  180.00   0.0  0
 81M  CONST_14  H6   C05  C06  C07  180.00   0.0  0
 81M  CONST_15  H10  O11  C10  C07  180.00   0.0  0
 81M  Var_01    C09  C04  S03  C02    0.86  30.0  3
 81M  Var_02    O12  C10  C07  C06    0.12  30.0  2
 81M  Var_03    H4   C02  S03  C04   58.96  30.0  3
 81M  Var_04    H1   C01  C02  S03   60.91  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 81M  plan-1  C10  0.020
 81M  plan-1  C04  0.020
 81M  plan-1  C05  0.020
 81M  plan-1  C06  0.020
 81M  plan-1  C07  0.020
 81M  plan-1  C08  0.020
 81M  plan-1  C09  0.020
 81M  plan-1  H6   0.020
 81M  plan-1  H7   0.020
 81M  plan-1  H8   0.020
 81M  plan-1  H9   0.020
 81M  plan-1  S03  0.020
 81M  plan-2  C10  0.020
 81M  plan-2  C07  0.020
 81M  plan-2  O11  0.020
 81M  plan-2  O12  0.020
 81M  plan-2  H10  0.020

