# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 16:50:15 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: 2-{[(S)-phenylsulfinyl]methyl}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccccc1C[S@](=O)c2ccccc2
#
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
 DTS  DTS  '2-{[(S)-phenylsulfinyl]methyl}benzoic acid'  ligand  29  18  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DTS
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
 DTS  C12  C  C1     0  -0.244   3.9232   1.4431   0.4277
 DTS  C13  C  C1     0  -0.242   2.6457   1.1286  -0.0122
 DTS  C11  C  C1     0  -0.250   4.8674   0.4392   0.6110
 DTS  C10  C  C1     0  -0.243   4.5348  -0.8835   0.3522
 DTS  C9   C  C1     0  -0.240   3.2582  -1.2100  -0.0877
 DTS  C8   C  C      0  -0.213   2.3233  -0.2014  -0.2550
 DTS  C7   C  CH2    0  -0.674  -0.1832  -0.5020   0.7476
 DTS  C4   C  CR16   0  -0.251  -3.6142  -2.0291   0.4610
 DTS  C5   C  CR16   0  -0.291  -2.2563  -1.8481   0.6710
 DTS  C6   C  CR6    0   0.105  -1.6559  -0.6000   0.5080
 DTS  C3   C  CR16   0  -0.255  -4.3954  -0.9453   0.0871
 DTS  C2   C  CR16   0  -0.275  -3.8075   0.3005  -0.0698
 DTS  C1   C  CR6    0  -0.117  -2.4398   0.4968   0.1162
 DTS  O2   O  O      0  -0.772   0.7088  -2.0956  -1.1897
 DTS  S    S  S3     0   0.786   0.6842  -0.6212  -0.8624
 DTS  C    C  C      0   0.397  -1.8726   1.8923  -0.1329
 DTS  O1   O  O      0  -0.577  -0.6523   1.9749  -0.3838
 DTS  O    O  OC    -1  -0.584  -2.6822   2.8351  -0.0850
 DTS  H10  H  H      0   0.265   4.1838   2.4748   0.6233
 DTS  H11  H  H      0   0.279   1.9078   1.9078  -0.1557
 DTS  H9   H  H      0   0.263   5.8633   0.6913   0.9507
 DTS  H8   H  H      0   0.263   5.2699  -1.6655   0.4904
 DTS  H7   H  H      0   0.270   2.9944  -2.2382  -0.2973
 DTS  H5   H  HCH2   0   0.300   0.1159   0.4261   1.2232
 DTS  H6   H  HCH2   0   0.301   0.1863  -1.3457   1.3344
 DTS  H2   H  HCR6   0   0.251  -5.4585  -1.0684  -0.0760
 DTS  H1   H  HCR6   0   0.247  -4.4201   1.1473  -0.3489
 DTS  H3   H  HCR6   0   0.254  -4.0567  -3.0082   0.5919
 DTS  H4   H  HCR6   0   0.248  -1.6496  -2.6905   0.9805

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
 DTS  O2   S    double    1.511  0.020  1.511
 DTS  C10  C9   aromatic  1.389  0.020  1.389
 DTS  C10  C11  aromatic  1.388  0.020  1.388
 DTS  C9   C8   aromatic  1.385  0.020  1.385
 DTS  C11  C12  aromatic  1.390  0.020  1.390
 DTS  C8   S    single    1.798  0.020  1.798
 DTS  C8   C13  aromatic  1.390  0.020  1.390
 DTS  S    C7   single    1.833  0.020  1.833
 DTS  C12  C13  aromatic  1.387  0.020  1.387
 DTS  O1   C    deloc     1.249  0.020  1.249
 DTS  O    C    deloc     1.244  0.020  1.244
 DTS  C    C1   single    1.527  0.020  1.527
 DTS  C1   C2   aromatic  1.394  0.020  1.394
 DTS  C1   C6   aromatic  1.404  0.020  1.404
 DTS  C2   C3   aromatic  1.386  0.020  1.386
 DTS  C7   C6   single    1.495  0.020  1.495
 DTS  C6   C5   aromatic  1.395  0.020  1.395
 DTS  C3   C4   aromatic  1.387  0.020  1.387
 DTS  C5   C4   aromatic  1.386  0.020  1.386
 DTS  C12  H10  single    0.930  0.020  1.080
 DTS  C13  H11  single    0.930  0.020  1.080
 DTS  C11  H9   single    0.930  0.020  1.080
 DTS  C10  H8   single    0.930  0.020  1.080
 DTS  C9   H7   single    0.930  0.020  1.080
 DTS  C7   H5   single    0.970  0.020  1.090
 DTS  C7   H6   single    0.970  0.020  1.090
 DTS  C4   H3   single    0.930  0.020  1.080
 DTS  C5   H4   single    0.930  0.020  1.080
 DTS  C3   H2   single    0.930  0.020  1.080
 DTS  C2   H1   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
 DTS  H10  C12  C11  120.08  3.000
 DTS  H10  C12  C13  119.69  3.000
 DTS  C11  C12  C13  120.23  3.000
 DTS  H11  C13  C8   120.50  3.000
 DTS  H11  C13  C12  120.43  3.000
 DTS  C8   C13  C12  119.08  3.000
 DTS  H9   C11  C10  120.07  3.000
 DTS  H9   C11  C12  119.88  3.000
 DTS  C10  C11  C12  120.05  3.000
 DTS  H8   C10  C9   119.66  3.000
 DTS  H8   C10  C11  120.13  3.000
 DTS  C9   C10  C11  120.21  3.000
 DTS  H7   C9   C8   120.26  3.000
 DTS  H7   C9   C10  120.58  3.000
 DTS  C8   C9   C10  119.16  3.000
 DTS  S    C8   C9   119.08  3.000
 DTS  S    C8   C13  119.60  3.000
 DTS  C9   C8   C13  121.27  3.000
 DTS  H6   C7   H5   109.40  3.000
 DTS  H6   C7   S    105.17  3.000
 DTS  H5   C7   S    108.07  3.000
 DTS  H6   C7   C6   111.64  3.000
 DTS  H5   C7   C6   113.44  3.000
 DTS  S    C7   C6   108.73  3.000
 DTS  H3   C4   C3   120.60  3.000
 DTS  H3   C4   C5   120.02  3.000
 DTS  C3   C4   C5   119.38  3.000
 DTS  H4   C5   C6   119.23  3.000
 DTS  H4   C5   C4   119.37  3.000
 DTS  C6   C5   C4   121.39  3.000
 DTS  C1   C6   C5   119.44  3.000
 DTS  C5   C6   C7   117.64  3.000
 DTS  C1   C6   C7   122.92  3.000
 DTS  H2   C3   C2   120.10  3.000
 DTS  H2   C3   C4   120.32  3.000
 DTS  C2   C3   C4   119.58  3.000
 DTS  H1   C2   C1   118.67  3.000
 DTS  H1   C2   C3   119.51  3.000
 DTS  C1   C2   C3   121.83  3.000
 DTS  C    C1   C2   118.12  3.000
 DTS  C2   C1   C6   118.36  3.000
 DTS  C    C1   C6   123.51  3.000
 DTS  O2   S    C7   105.16  3.000
 DTS  C7   S    C8    96.87  3.000
 DTS  O2   S    C8   106.63  3.000
 DTS  O    C    O1   126.43  3.000
 DTS  O    C    C1   116.41  3.000
 DTS  O1   C    C1   117.15  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
 DTS  CONST_01  C9   C10  C11  C12    0.00   0.0  0
 DTS  CONST_02  C9   C8   C13  C12    0.00   0.0  0
 DTS  CONST_03  C10  C9   C8   C13    0.00   0.0  0
 DTS  CONST_04  C10  C11  C12  C13    0.00   0.0  0
 DTS  CONST_05  C8   C9   C10  C11    0.00   0.0  0
 DTS  CONST_06  C8   C13  C12  C11    0.00   0.0  0
 DTS  CONST_07  C1   C2   C3   C4     0.00   0.0  0
 DTS  CONST_08  C1   C6   C5   C4     0.00   0.0  0
 DTS  CONST_09  C2   C1   C6   C5     0.00   0.0  0
 DTS  CONST_10  C2   C3   C4   C5     0.00   0.0  0
 DTS  CONST_11  C3   C2   C1   C6     0.00   0.0  0
 DTS  CONST_12  C3   C4   C5   C6     0.00   0.0  0
 DTS  CONST_13  S    C8   C13  C12  180.00   0.0  0
 DTS  CONST_14  S    C8   C9   C10  180.00   0.0  0
 DTS  CONST_15  C2   C1   C6   C7   180.00   0.0  0
 DTS  CONST_16  C4   C5   C6   C7   180.00   0.0  0
 DTS  CONST_17  C    C1   C6   C5   180.00   0.0  0
 DTS  CONST_18  C    C1   C2   C3   180.00   0.0  0
 DTS  CONST_19  H8   C10  C11  C12  180.00   0.0  0
 DTS  CONST_20  H7   C9   C8   C13  180.00   0.0  0
 DTS  CONST_21  H9   C11  C12  C13  180.00   0.0  0
 DTS  CONST_22  H11  C13  C12  C11  180.00   0.0  0
 DTS  CONST_23  H10  C12  C11  C10  180.00   0.0  0
 DTS  CONST_24  H1   C2   C3   C4   180.00   0.0  0
 DTS  CONST_25  H2   C3   C4   C5   180.00   0.0  0
 DTS  CONST_26  H3   C4   C5   C6   180.00   0.0  0
 DTS  CONST_27  H4   C5   C4   C3   180.00   0.0  0
 DTS  Var_01    O2   S    C8   C13  172.90  30.0  2
 DTS  Var_02    C6   C7   S    C8   171.15  30.0  3
 DTS  Var_03    S    C7   C6   C5    96.80  30.0  3
 DTS  Var_04    O1   C    C1   C6    21.58  30.0  2

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
 DTS  plan-1  C12  0.020
 DTS  plan-1  C13  0.020
 DTS  plan-1  C11  0.020
 DTS  plan-1  C10  0.020
 DTS  plan-1  C9   0.020
 DTS  plan-1  C8   0.020
 DTS  plan-1  S    0.020
 DTS  plan-1  H10  0.020
 DTS  plan-1  H11  0.020
 DTS  plan-1  H9   0.020
 DTS  plan-1  H8   0.020
 DTS  plan-1  H7   0.020
 DTS  plan-2  C7   0.020
 DTS  plan-2  C4   0.020
 DTS  plan-2  C5   0.020
 DTS  plan-2  C6   0.020
 DTS  plan-2  C3   0.020
 DTS  plan-2  C2   0.020
 DTS  plan-2  C1   0.020
 DTS  plan-2  C    0.020
 DTS  plan-2  H2   0.020
 DTS  plan-2  H1   0.020
 DTS  plan-2  H3   0.020
 DTS  plan-2  H4   0.020
 DTS  plan-3  C1   0.020
 DTS  plan-3  C    0.020
 DTS  plan-3  O1   0.020
 DTS  plan-3  O    0.020
 DTS  plan-4  C8   0.020
 DTS  plan-4  C7   0.020
 DTS  plan-4  O2   0.020
 DTS  plan-4  S    0.020

