# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 16:24:23 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  30  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  CR16  0  -0.244   4.0441   1.3663   0.4337
 DTS  C13  C  CR16  0  -0.236   2.7627   1.1374  -0.0457
 DTS  C11  C  CR16  0  -0.247   4.8997   0.2973   0.6732
 DTS  C10  C  CR16  0  -0.242   4.4761  -1.0033   0.4330
 DTS  C9   C  CR16  0  -0.232   3.1941  -1.2442  -0.0433
 DTS  C8   C  CR6   0  -0.210   2.3485  -0.1696  -0.2664
 DTS  C7   C  CH2   0  -0.701  -0.1660  -0.3631   0.7128
 DTS  C4   C  CR16  0  -0.229  -3.5227  -2.0420   0.4551
 DTS  C5   C  CR16  0  -0.285  -2.1728  -1.7961   0.6505
 DTS  C6   C  CR6   0   0.147  -1.6345  -0.5230   0.4867
 DTS  C3   C  CR16  0  -0.250  -4.3656  -1.0051   0.0869
 DTS  C2   C  CR16  0  -0.247  -3.8500   0.2690  -0.0814
 DTS  C1   C  CR6   0  -0.094  -2.4901   0.5245   0.1030
 DTS  O2   O  O     0  -0.757   0.6224  -1.9092  -1.3092
 DTS  S    S  S3    0   0.787   0.6987  -0.4600  -0.9054
 DTS  C    C  C     0   0.515  -1.9678   1.8950  -0.1375
 DTS  O1   O  O     0  -0.436  -0.8056   2.1619  -0.3366
 DTS  O    O  OH1   0  -0.589  -2.9201   2.8164  -0.1226
 DTS  H10  H  HCR6  0   0.268   4.3769   2.3798   0.6130
 DTS  H11  H  HCR6  0   0.275   2.0963   1.9693  -0.2403
 DTS  H9   H  HCR6  0   0.266   5.8998   0.4808   1.0432
 DTS  H8   H  HCR6  0   0.266   5.1450  -1.8342   0.6140
 DTS  H7   H  HCR6  0   0.274   2.8596  -2.2544  -0.2390
 DTS  H5   H  HCH2  0   0.311   0.1124   0.5741   1.1876
 DTS  H6   H  HCH2  0   0.321   0.2306  -1.1888   1.3059
 DTS  H4   H  HCR6  0   0.264  -1.5223  -2.6075   0.9499
 DTS  H2   H  HCR6  0   0.270  -5.4209  -1.1836  -0.0684
 DTS  H1   H  HCR6  0   0.273  -4.5187   1.0670  -0.3716
 DTS  H12  H  HOH1  0   0.490  -2.5396   3.6861  -0.3168
 DTS  H3   H  HCR6  0   0.271  -3.9124  -3.0422   0.5910

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    1.506  0.020  1.506
 DTS  C10  C9   aromatic  1.389  0.020  1.389
 DTS  C10  C11  aromatic  1.389  0.020  1.389
 DTS  C9   C8   aromatic  1.385  0.020  1.385
 DTS  C11  C12  aromatic  1.390  0.020  1.390
 DTS  C8   S    single    1.793  0.020  1.793
 DTS  C8   C13  aromatic  1.389  0.020  1.389
 DTS  S    C7   single    1.837  0.020  1.837
 DTS  C12  C13  aromatic  1.387  0.020  1.387
 DTS  O1   C    double    1.209  0.020  1.209
 DTS  O    C    single    1.325  0.020  1.325
 DTS  C    C1   single    1.486  0.020  1.486
 DTS  C1   C2   aromatic  1.396  0.020  1.396
 DTS  C1   C6   aromatic  1.406  0.020  1.406
 DTS  C2   C3   aromatic  1.385  0.020  1.385
 DTS  C7   C6   single    1.494  0.020  1.494
 DTS  C6   C5   aromatic  1.392  0.020  1.392
 DTS  C3   C4   aromatic  1.386  0.020  1.386
 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
 DTS  O    H12  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
 DTS  H10  C12  C11  120.17  3.000
 DTS  H10  C12  C13  119.74  3.000
 DTS  C11  C12  C13  120.08  3.000
 DTS  H11  C13  C8   120.70  3.000
 DTS  H11  C13  C12  120.24  3.000
 DTS  C8   C13  C12  119.06  3.000
 DTS  H9   C11  C10  120.00  3.000
 DTS  H9   C11  C12  119.83  3.000
 DTS  C10  C11  C12  120.17  3.000
 DTS  H8   C10  C9   119.66  3.000
 DTS  H8   C10  C11  120.12  3.000
 DTS  C9   C10  C11  120.23  3.000
 DTS  H7   C9   C8   120.42  3.000
 DTS  H7   C9   C10  120.62  3.000
 DTS  C8   C9   C10  118.96  3.000
 DTS  S    C8   C9   119.57  3.000
 DTS  S    C8   C13  118.92  3.000
 DTS  C9   C8   C13  121.49  3.000
 DTS  H6   C7   H5   108.78  3.000
 DTS  H6   C7   S    105.53  3.000
 DTS  H5   C7   S    108.04  3.000
 DTS  H6   C7   C6   111.00  3.000
 DTS  H5   C7   C6   114.21  3.000
 DTS  S    C7   C6   108.88  3.000
 DTS  H3   C4   C3   120.39  3.000
 DTS  H3   C4   C5   119.81  3.000
 DTS  C3   C4   C5   119.80  3.000
 DTS  H4   C5   C6   119.07  3.000
 DTS  H4   C5   C4   119.43  3.000
 DTS  C6   C5   C4   121.49  3.000
 DTS  C1   C6   C5   118.57  3.000
 DTS  C5   C6   C7   117.39  3.000
 DTS  C1   C6   C7   124.03  3.000
 DTS  H2   C3   C2   119.85  3.000
 DTS  H2   C3   C4   120.53  3.000
 DTS  C2   C3   C4   119.62  3.000
 DTS  H1   C2   C1   120.20  3.000
 DTS  H1   C2   C3   118.79  3.000
 DTS  C1   C2   C3   121.01  3.000
 DTS  C    C1   C2   119.33  3.000
 DTS  C2   C1   C6   119.50  3.000
 DTS  C    C1   C6   121.16  3.000
 DTS  O2   S    C7   105.25  3.000
 DTS  C7   S    C8    96.35  3.000
 DTS  O2   S    C8   107.34  3.000
 DTS  O    C    O1   122.63  3.000
 DTS  O    C    C1   112.76  3.000
 DTS  O1   C    C1   124.62  3.000
 DTS  H12  O    C    109.85  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  CONST_28  H12  O    C    C1   180.00   0.0  0
 DTS  Var_01    O2   S    C8   C13  168.60  30.0  2
 DTS  Var_02    C6   C7   S    C8   177.81  30.0  3
 DTS  Var_03    S    C7   C6   C5    96.05  30.0  1
 DTS  Var_04    O1   C    C1   C6    18.09  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  H4   0.020
 DTS  plan-2  H2   0.020
 DTS  plan-2  H1   0.020
 DTS  plan-2  H3   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-3  H12  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

