# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 13:39:50 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: oxo(2-sulfanylphenyl)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C(=O)c1ccccc1S
#
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
 23J  23J  'oxo(2-sulfanylphenyl)acetic acid'  ligand  18  12  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_23J
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
 23J  C01  C  CR16  0  -0.253  -1.3362   2.4264  -0.1102
 23J  C02  C  CR16  0  -0.228  -2.5713   1.8024   0.0058
 23J  C03  C  CR16  0  -0.236  -2.6587   0.4221   0.0006
 23J  C04  C  CR6   0  -0.144  -1.5191  -0.3741  -0.1152
 23J  C05  C  CR6   0   0.021  -0.2587   0.2510  -0.1939
 23J  C06  C  CR16  0  -0.256  -0.1983   1.6509  -0.2001
 23J  C07  C  C     0   0.281   1.0024  -0.4905  -0.3378
 23J  O08  O  O     0  -0.360   1.1135  -1.6094  -0.7825
 23J  C09  C  C     0   0.437   2.2753   0.1705   0.2031
 23J  O10  O  OH1   0  -0.567   3.2927  -0.0056  -0.6082
 23J  O11  O  O     0  -0.401   2.3087   0.7006   1.2804
 23J  S12  S  S2    0  -0.165  -1.8415  -2.1038  -0.0312
 23J  H1   H  HCR6  0   0.273  -1.2612   3.5045  -0.1263
 23J  H2   H  HCR6  0   0.278  -3.4748   2.3916   0.0889
 23J  H3   H  HCR6  0   0.279  -3.6316  -0.0481   0.0723
 23J  H4   H  HCR6  0   0.277   0.7557   2.1516  -0.2987
 23J  H5   H  HOH1  0   0.497   4.1065   0.3578  -0.2229
 23J  H6   H  HSH1  0   0.266  -0.7296  -2.5674  -0.6023

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
 23J  O11  C09  double    1.201  0.020  1.201
 23J  O10  C09  single    1.313  0.020  1.313
 23J  C09  C07  single    1.533  0.020  1.533
 23J  C07  O08  double    1.209  0.020  1.209
 23J  C07  C05  single    1.470  0.020  1.470
 23J  C06  C05  aromatic  1.401  0.020  1.401
 23J  C06  C01  aromatic  1.380  0.020  1.380
 23J  C05  C04  aromatic  1.409  0.020  1.409
 23J  C01  C02  aromatic  1.389  0.020  1.389
 23J  C04  C03  aromatic  1.395  0.020  1.395
 23J  C04  S12  single    1.761  0.020  1.761
 23J  C02  C03  aromatic  1.383  0.020  1.383
 23J  C01  H1   single    0.930  0.020  1.080
 23J  C02  H2   single    0.930  0.020  1.080
 23J  C03  H3   single    0.930  0.020  1.080
 23J  C06  H4   single    0.930  0.020  1.080
 23J  O10  H5   single    0.850  0.020  0.980
 23J  S12  H6   single    1.200  0.020  1.300

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
 23J  H1   C01  C06  120.16  3.000
 23J  H1   C01  C02  120.74  3.000
 23J  C06  C01  C02  119.10  3.000
 23J  H2   C02  C03  119.41  3.000
 23J  H2   C02  C01  120.30  3.000
 23J  C03  C02  C01  120.29  3.000
 23J  H3   C03  C04  119.45  3.000
 23J  H3   C03  C02  119.33  3.000
 23J  C04  C03  C02  121.21  3.000
 23J  S12  C04  C05  127.01  3.000
 23J  S12  C04  C03  114.01  3.000
 23J  C05  C04  C03  118.83  3.000
 23J  C07  C05  C06  117.81  3.000
 23J  C06  C05  C04  118.82  3.000
 23J  C07  C05  C04  123.30  3.000
 23J  H4   C06  C05  120.05  3.000
 23J  H4   C06  C01  118.23  3.000
 23J  C05  C06  C01  121.71  3.000
 23J  C09  C07  O08  116.91  3.000
 23J  O08  C07  C05  125.56  3.000
 23J  C09  C07  C05  117.40  3.000
 23J  O11  C09  O10  126.28  3.000
 23J  O10  C09  C07  111.56  3.000
 23J  O11  C09  C07  122.00  3.000
 23J  H5   O10  C09  110.74  3.000
 23J  H6   S12  C04   99.69  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
 23J  CONST_01  C04  C05  C06  C01     0.00   0.0  0
 23J  CONST_02  C04  C03  C02  C01     0.00   0.0  0
 23J  CONST_03  C05  C06  C01  C02     0.00   0.0  0
 23J  CONST_04  C05  C04  C03  C02     0.00   0.0  0
 23J  CONST_05  C06  C05  C04  C03     0.00   0.0  0
 23J  CONST_06  C06  C01  C02  C03     0.00   0.0  0
 23J  CONST_07  C07  C05  C06  C01   180.00   0.0  0
 23J  CONST_08  S12  C04  C03  C02   180.00   0.0  0
 23J  CONST_09  C07  C05  C04  C03   180.00   0.0  0
 23J  CONST_10  S12  C04  C05  C06   180.00   0.0  0
 23J  CONST_11  H3   C03  C02  C01   180.00   0.0  0
 23J  CONST_12  H4   C06  C01  C02   180.00   0.0  0
 23J  CONST_13  H1   C01  C02  C03   180.00   0.0  0
 23J  CONST_14  H2   C02  C03  C04   180.00   0.0  0
 23J  CONST_15  H5   O10  C09  C07   180.00   0.0  0
 23J  Var_01    C09  C07  C05  C04  -153.09  30.0  2
 23J  Var_02    O11  C09  C07  C05    45.21  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
 23J  plan-1  C01  0.020
 23J  plan-1  C02  0.020
 23J  plan-1  C03  0.020
 23J  plan-1  C04  0.020
 23J  plan-1  C05  0.020
 23J  plan-1  C06  0.020
 23J  plan-1  C07  0.020
 23J  plan-1  S12  0.020
 23J  plan-1  H1   0.020
 23J  plan-1  H2   0.020
 23J  plan-1  H3   0.020
 23J  plan-1  H4   0.020
 23J  plan-2  C05  0.020
 23J  plan-2  C07  0.020
 23J  plan-2  O08  0.020
 23J  plan-2  C09  0.020
 23J  plan-3  C07  0.020
 23J  plan-3  C09  0.020
 23J  plan-3  O10  0.020
 23J  plan-3  O11  0.020
 23J  plan-3  H5   0.020

