# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 10:07:07 2021
#   Inital geometry file: a 39 line input string
#   Ligand name: 2-chlorobenzene-1-thiol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Sc1ccccc1Cl
#
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
 WLP  WLP  '2-chlorobenzene-1-thiol  '  ligand  13  8  .  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_WLP
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
 WLP  C10  C   CR16  0  -0.199  -30.3177   7.7548  7.2586
 WLP  C06  C   CR6   0  -0.087  -31.4333   9.2573  5.7206
 WLP  C07  C   CR16  0  -0.250  -31.5980   8.1901  4.8393
 WLP  C08  C   CR16  0  -0.236  -31.1436   6.9218  5.1634
 WLP  C09  C   CR16  0  -0.270  -30.4968   6.7046  6.3716
 WLP  C11  C   CR6   0  -0.030  -30.7987   9.0158  6.9392
 WLP  S03  S   S2    0  -0.156  -32.1321  10.8145  5.2696
 WLP  CL1  CL  CL    0  -0.117  -30.5864  10.2960  8.0823
 WLP  H1   H   HCR6  0   0.284  -29.8156   7.5935  8.2030
 WLP  H2   H   HCR6  0   0.278  -32.0814   8.3634  3.8865
 WLP  H3   H   HCR6  0   0.269  -31.2860   6.1082  4.4652
 WLP  H4   H   HCR6  0   0.272  -30.1285   5.7208  6.6289
 WLP  H5   H   HSH1  0   0.242  -31.1316  11.6080  5.6694

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
 WLP  C07  C08  aromatic  1.386  0.020  1.386
 WLP  C07  C06  aromatic  1.394  0.020  1.394
 WLP  C08  C09  aromatic  1.388  0.020  1.388
 WLP  S03  C06  single    1.765  0.020  1.765
 WLP  C06  C11  aromatic  1.395  0.020  1.395
 WLP  C09  C10  aromatic  1.386  0.020  1.386
 WLP  C11  C10  aromatic  1.387  0.020  1.387
 WLP  C11  CL1  single    1.729  0.020  1.729
 WLP  C10  H1   single    0.930  0.020  1.080
 WLP  C07  H2   single    0.930  0.020  1.080
 WLP  C08  H3   single    0.930  0.020  1.080
 WLP  C09  H4   single    0.930  0.020  1.080
 WLP  S03  H5   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
 WLP  H1   C10  C11  119.84  3.000
 WLP  H1   C10  C09  120.38  3.000
 WLP  C11  C10  C09  119.78  3.000
 WLP  S03  C06  C11  123.78  3.000
 WLP  C11  C06  C07  118.26  3.000
 WLP  S03  C06  C07  117.84  3.000
 WLP  H2   C07  C08  119.92  3.000
 WLP  H2   C07  C06  119.13  3.000
 WLP  C08  C07  C06  120.94  3.000
 WLP  H3   C08  C09  120.38  3.000
 WLP  H3   C08  C07  119.63  3.000
 WLP  C09  C08  C07  119.99  3.000
 WLP  H4   C09  C08  120.55  3.000
 WLP  H4   C09  C10  119.53  3.000
 WLP  C08  C09  C10  119.92  3.000
 WLP  CL1  C11  C06  120.34  3.000
 WLP  CL1  C11  C10  118.57  3.000
 WLP  C06  C11  C10  121.09  3.000
 WLP  H5   S03  C06   98.67  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
 WLP  CONST_01  C07  C08  C09  C10    0.00  0.0  0
 WLP  CONST_02  C07  C06  C11  C10    0.00  0.0  0
 WLP  CONST_03  C09  C08  C07  C06    0.00  0.0  0
 WLP  CONST_04  C09  C10  C11  C06    0.00  0.0  0
 WLP  CONST_05  C11  C06  C07  C08    0.00  0.0  0
 WLP  CONST_06  C11  C10  C09  C08    0.00  0.0  0
 WLP  CONST_07  S03  C06  C11  C10  180.00  0.0  0
 WLP  CONST_08  CL1  C11  C06  C07  180.00  0.0  0
 WLP  CONST_09  S03  C06  C07  C08  180.00  0.0  0
 WLP  CONST_10  CL1  C11  C10  C09  180.00  0.0  0
 WLP  CONST_11  H3   C08  C09  C10  180.00  0.0  0
 WLP  CONST_12  H1   C10  C11  C06  180.00  0.0  0
 WLP  CONST_13  H4   C09  C08  C07  180.00  0.0  0
 WLP  CONST_14  H2   C07  C08  C09  180.00  0.0  0

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
 WLP  plan-1  C10  0.020
 WLP  plan-1  C06  0.020
 WLP  plan-1  C07  0.020
 WLP  plan-1  C08  0.020
 WLP  plan-1  C09  0.020
 WLP  plan-1  C11  0.020
 WLP  plan-1  S03  0.020
 WLP  plan-1  CL1  0.020
 WLP  plan-1  H1   0.020
 WLP  plan-1  H2   0.020
 WLP  plan-1  H3   0.020
 WLP  plan-1  H4   0.020

