# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 12:33:44 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: 3-(methylsulfanyl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CSc1cccc(c1)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
 OVP  OVP  '3-(methylsulfanyl)benzoic acid'  ligand  18  11  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_OVP
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
 OVP  C01  C  CH3    0  -0.794  -3.9383   0.1157  -0.0221
 OVP  C03  C  CR6    0  -0.091  -1.1338   0.0426  -0.0122
 OVP  C04  C  CR16   0  -0.274  -1.2050   1.4327  -0.0235
 OVP  C05  C  CR16   0  -0.228  -0.0310   2.1770  -0.0259
 OVP  C06  C  CR16   0  -0.307   1.2061   1.5541  -0.0163
 OVP  C07  C  CR6    0  -0.086   1.2888   0.1624  -0.0065
 OVP  C08  C  CR16   0  -0.309   0.1154  -0.5799  -0.0049
 OVP  C09  C  C      0   0.401   2.6438  -0.5395   0.0024
 OVP  O10  O  O      0  -0.591   2.6283  -1.7849  -0.0094
 OVP  O11  O  OC    -1  -0.592   3.6484   0.1963   0.0207
 OVP  S02  S  S2     0   0.030  -2.5413  -1.0202  -0.0061
 OVP  H1   H  HCH3   0   0.292  -4.8311  -0.5066  -0.0217
 OVP  H2   H  HCH3   0   0.272  -3.9569   0.7466   0.8647
 OVP  H3   H  HCH3   0   0.272  -3.9475   0.7322  -0.9191
 OVP  H4   H  HCR6   0   0.261  -2.1554   1.9487  -0.0295
 OVP  H5   H  HCR6   0   0.252  -0.0941   3.2579  -0.0350
 OVP  H6   H  HCR6   0   0.243   2.1114   2.1454  -0.0161
 OVP  H7   H  HCR6   0   0.249   0.1815  -1.6614   0.0024

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
 OVP  O10  C09  deloc     1.246  0.020  1.246
 OVP  C09  O11  deloc     1.245  0.020  1.245
 OVP  C09  C07  single    1.526  0.020  1.526
 OVP  C08  C07  aromatic  1.389  0.020  1.389
 OVP  C08  C03  aromatic  1.396  0.020  1.396
 OVP  S02  C03  single    1.764  0.020  1.764
 OVP  S02  C01  single    1.801  0.020  1.801
 OVP  C07  C06  aromatic  1.394  0.020  1.394
 OVP  C03  C04  aromatic  1.392  0.020  1.392
 OVP  C06  C05  aromatic  1.385  0.020  1.385
 OVP  C04  C05  aromatic  1.390  0.020  1.390
 OVP  C01  H1   single    0.970  0.020  1.090
 OVP  C01  H2   single    0.970  0.020  1.090
 OVP  C01  H3   single    0.970  0.020  1.090
 OVP  C04  H4   single    0.930  0.020  1.080
 OVP  C05  H5   single    0.930  0.020  1.080
 OVP  C06  H6   single    0.930  0.020  1.080
 OVP  C08  H7   single    0.930  0.020  1.080

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
 OVP  H3   C01  H2   110.06  3.000
 OVP  H3   C01  H1   108.50  3.000
 OVP  H2   C01  H1   108.49  3.000
 OVP  H3   C01  S02  111.79  3.000
 OVP  H2   C01  S02  111.82  3.000
 OVP  H1   C01  S02  106.00  3.000
 OVP  S02  C03  C08  116.45  3.000
 OVP  S02  C03  C04  124.13  3.000
 OVP  C08  C03  C04  119.42  3.000
 OVP  H4   C04  C05  119.13  3.000
 OVP  H4   C04  C03  121.43  3.000
 OVP  C05  C04  C03  119.44  3.000
 OVP  H5   C05  C06  120.07  3.000
 OVP  H5   C05  C04  119.03  3.000
 OVP  C06  C05  C04  120.90  3.000
 OVP  H6   C06  C07  119.75  3.000
 OVP  H6   C06  C05  120.12  3.000
 OVP  C07  C06  C05  120.13  3.000
 OVP  C09  C07  C08  120.29  3.000
 OVP  C08  C07  C06  118.92  3.000
 OVP  C09  C07  C06  120.79  3.000
 OVP  H7   C08  C07  118.82  3.000
 OVP  H7   C08  C03  119.99  3.000
 OVP  C07  C08  C03  121.19  3.000
 OVP  O11  C09  O10  126.94  3.000
 OVP  O11  C09  C07  116.40  3.000
 OVP  O10  C09  C07  116.67  3.000
 OVP  C03  S02  C01  103.82  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
 OVP  CONST_01  C06  C07  C08  C03     0.00   0.0  0
 OVP  CONST_02  C06  C05  C04  C03     0.00   0.0  0
 OVP  CONST_03  C07  C08  C03  C04     0.00   0.0  0
 OVP  CONST_04  C07  C06  C05  C04     0.00   0.0  0
 OVP  CONST_05  C08  C07  C06  C05     0.00   0.0  0
 OVP  CONST_06  C08  C03  C04  C05     0.00   0.0  0
 OVP  CONST_07  C09  C07  C08  C03   180.00   0.0  0
 OVP  CONST_08  C09  C07  C06  C05   180.00   0.0  0
 OVP  CONST_09  S02  C03  C04  C05   180.00   0.0  0
 OVP  CONST_10  S02  C03  C08  C07   180.00   0.0  0
 OVP  CONST_11  H5   C05  C04  C03   180.00   0.0  0
 OVP  CONST_12  H7   C08  C03  C04   180.00   0.0  0
 OVP  CONST_13  H6   C06  C05  C04   180.00   0.0  0
 OVP  CONST_14  H4   C04  C05  C06   180.00   0.0  0
 OVP  Var_01    C08  C03  S02  C01  -179.86  30.0  2
 OVP  Var_02    O10  C09  C07  C06  -178.95  30.0  2
 OVP  Var_03    H1   C01  S02  C03   179.84  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
 OVP  plan-1  C03  0.020
 OVP  plan-1  C04  0.020
 OVP  plan-1  C05  0.020
 OVP  plan-1  C06  0.020
 OVP  plan-1  C07  0.020
 OVP  plan-1  C08  0.020
 OVP  plan-1  C09  0.020
 OVP  plan-1  S02  0.020
 OVP  plan-1  H4   0.020
 OVP  plan-1  H5   0.020
 OVP  plan-1  H6   0.020
 OVP  plan-1  H7   0.020
 OVP  plan-2  C07  0.020
 OVP  plan-2  C09  0.020
 OVP  plan-2  O10  0.020
 OVP  plan-2  O11  0.020

