# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 10:24:44 2021
#   Inital geometry file: a 54 line input string
#   Ligand name: methyl 4-sulfanylbenzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)c1ccc(S)cc1
#
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
 WL1  WL1  'methyl 4-sulfanylbenzoate'  ligand  19  11  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_WL1
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
 WL1  C10  C  CR16  0  -0.252  -30.4228   7.2763  7.2105
 WL1  C01  C  CH3   0  -0.423  -29.5684   3.2631  7.9635
 WL1  C03  C  C     0   0.593  -30.5408   4.8510  6.5242
 WL1  C05  C  CR6   0  -0.094  -30.8203   6.2895  6.3095
 WL1  C06  C  CR16  0  -0.244  -31.5109   6.6671  5.1586
 WL1  C07  C  CR16  0  -0.244  -31.7997   7.9948  4.9102
 WL1  C08  C  CR6   0  -0.117  -31.3989   8.9779  5.8159
 WL1  C09  C  CR16  0  -0.236  -30.7079   8.6085  6.9685
 WL1  O02  O  O2    0  -0.457  -29.8842   4.6192  7.6496
 WL1  O04  O  O     0  -0.452  -30.8761   3.9795  5.7567
 WL1  S11  S  S2    0  -0.143  -31.7978  10.6465  5.4390
 WL1  H1   H  HCR6  0   0.270  -29.8856   7.0188  8.1126
 WL1  H2   H  HCH3  0   0.254  -29.0586   3.2913  8.9218
 WL1  H3   H  HCH3  0   0.241  -30.4683   2.6550  8.0505
 WL1  H4   H  HCH3  0   0.241  -28.9079   2.8254  7.2154
 WL1  H5   H  HCR6  0   0.268  -31.8283   5.9169  4.4469
 WL1  H6   H  HCR6  0   0.275  -32.3380   8.2648  4.0105
 WL1  H7   H  HCR6  0   0.271  -30.3904   9.3585  7.6812
 WL1  H8   H  HSH1  0   0.250  -31.2504  11.2143  6.5184

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
 WL1  C07  C06  aromatic  1.381  0.020  1.381
 WL1  C07  C08  aromatic  1.395  0.020  1.395
 WL1  C06  C05  aromatic  1.394  0.020  1.394
 WL1  S11  C08  single    1.757  0.020  1.757
 WL1  C08  C09  aromatic  1.394  0.020  1.394
 WL1  O04  C03  double    1.209  0.020  1.209
 WL1  C05  C03  single    1.481  0.020  1.481
 WL1  C05  C10  aromatic  1.394  0.020  1.394
 WL1  C03  O02  single    1.323  0.020  1.323
 WL1  C09  C10  aromatic  1.384  0.020  1.384
 WL1  O02  C01  single    1.427  0.020  1.427
 WL1  C10  H1   single    0.930  0.020  1.080
 WL1  C01  H2   single    0.970  0.020  1.090
 WL1  C01  H3   single    0.970  0.020  1.090
 WL1  C01  H4   single    0.970  0.020  1.090
 WL1  C06  H5   single    0.930  0.020  1.080
 WL1  C07  H6   single    0.930  0.020  1.080
 WL1  C09  H7   single    0.930  0.020  1.080
 WL1  S11  H8   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
 WL1  H1   C10  C09  118.53  3.000
 WL1  H1   C10  C05  120.83  3.000
 WL1  C09  C10  C05  120.64  3.000
 WL1  H4   C01  H3   109.34  3.000
 WL1  H4   C01  H2   109.38  3.000
 WL1  H3   C01  H2   109.38  3.000
 WL1  H4   C01  O02  111.39  3.000
 WL1  H3   C01  O02  111.41  3.000
 WL1  H2   C01  O02  105.86  3.000
 WL1  O04  C03  O02  123.46  3.000
 WL1  O02  C03  C05  112.77  3.000
 WL1  O04  C03  C05  123.77  3.000
 WL1  C06  C05  C03  118.43  3.000
 WL1  C03  C05  C10  122.68  3.000
 WL1  C06  C05  C10  118.88  3.000
 WL1  H5   C06  C07  119.14  3.000
 WL1  H5   C06  C05  120.04  3.000
 WL1  C07  C06  C05  120.82  3.000
 WL1  H6   C07  C08  120.43  3.000
 WL1  H6   C07  C06  119.54  3.000
 WL1  C08  C07  C06  120.03  3.000
 WL1  S11  C08  C09  122.80  3.000
 WL1  C09  C08  C07  119.50  3.000
 WL1  S11  C08  C07  117.70  3.000
 WL1  H7   C09  C08  120.42  3.000
 WL1  H7   C09  C10  119.45  3.000
 WL1  C08  C09  C10  120.13  3.000
 WL1  C03  O02  C01  117.59  3.000
 WL1  H8   S11  C08   97.89  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
 WL1  CONST_01  C07  C06  C05  C10     0.00   0.0  0
 WL1  CONST_02  C07  C08  C09  C10     0.00   0.0  0
 WL1  CONST_03  C08  C07  C06  C05     0.00   0.0  0
 WL1  CONST_04  C08  C09  C10  C05     0.00   0.0  0
 WL1  CONST_05  C09  C08  C07  C06     0.00   0.0  0
 WL1  CONST_06  C09  C10  C05  C06     0.00   0.0  0
 WL1  CONST_07  S11  C08  C09  C10   180.00   0.0  0
 WL1  CONST_08  C07  C06  C05  C03   180.00   0.0  0
 WL1  CONST_09  C09  C10  C05  C03   180.00   0.0  0
 WL1  CONST_10  S11  C08  C07  C06   180.00   0.0  0
 WL1  CONST_11  H5   C06  C05  C10   180.00   0.0  0
 WL1  CONST_12  H6   C07  C06  C05   180.00   0.0  0
 WL1  CONST_13  H7   C09  C10  C05   180.00   0.0  0
 WL1  CONST_14  H1   C10  C05  C06   180.00   0.0  0
 WL1  Var_01    O04  C03  C05  C10   179.99  30.0  2
 WL1  Var_02    C05  C03  O02  C01   179.60  30.0  1
 WL1  Var_03    H2   C01  O02  C03  -178.75  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
 WL1  plan-1  C10  0.020
 WL1  plan-1  C03  0.020
 WL1  plan-1  C05  0.020
 WL1  plan-1  C06  0.020
 WL1  plan-1  C07  0.020
 WL1  plan-1  C08  0.020
 WL1  plan-1  C09  0.020
 WL1  plan-1  S11  0.020
 WL1  plan-1  H1   0.020
 WL1  plan-1  H5   0.020
 WL1  plan-1  H6   0.020
 WL1  plan-1  H7   0.020
 WL1  plan-2  C03  0.020
 WL1  plan-2  C05  0.020
 WL1  plan-2  O02  0.020
 WL1  plan-2  O04  0.020

