# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:29:37 2022
#   Inital geometry file: a 41 line input string
#   Ligand name: 2-sulfanylphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccccc1S
#
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
 HTS  HTS  '2-sulfanylphenol         '  ligand  14  8  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_HTS
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
 HTS  C6   C  CR16  0  -0.377   1.4542  -1.0200   0.1707
 HTS  C1   C  CR6   0   0.397   0.0799  -0.7997   0.1782
 HTS  C2   C  CR6   0  -0.239  -0.4098   0.5079   0.0810
 HTS  C3   C  CR16  0  -0.232   0.4835   1.5652  -0.0480
 HTS  C4   C  CR16  0  -0.277   1.8529   1.3407  -0.0827
 HTS  C5   C  CR16  0  -0.248   2.3331   0.0444   0.0340
 HTS  O1   O  OH1   0  -0.618  -0.8134  -1.7974   0.2868
 HTS  S1   S  S2    0  -0.184  -2.1477   0.8340   0.0103
 HTS  H6   H  HCR6  0   0.275   1.8373  -2.0308   0.2595
 HTS  H3   H  HCR6  0   0.267   0.0989   2.5750  -0.1187
 HTS  H4   H  HCR6  0   0.258   2.5348   2.1732  -0.1890
 HTS  H5   H  HCR6  0   0.263   3.3984  -0.1459   0.0208
 HTS  HO1  H  HOH1  0   0.480  -0.3610  -2.6468   0.3471
 HTS  HS1  H  HSH1  0   0.235  -2.5347   0.0881   1.0520

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
 HTS  C6  C1   aromatic  1.392  0.020  1.392
 HTS  C6  C5   aromatic  1.387  0.020  1.387
 HTS  C6  H6   single    0.930  0.020  1.080
 HTS  C1  C2   aromatic  1.400  0.020  1.400
 HTS  C1  O1   single    1.344  0.020  1.344
 HTS  C2  C3   aromatic  1.390  0.020  1.390
 HTS  C2  S1   single    1.770  0.020  1.770
 HTS  C3  C4   aromatic  1.388  0.020  1.388
 HTS  C3  H3   single    0.930  0.020  1.080
 HTS  C4  C5   aromatic  1.387  0.020  1.387
 HTS  C4  H4   single    0.930  0.020  1.080
 HTS  C5  H5   single    0.930  0.020  1.080
 HTS  O1  HO1  single    0.850  0.020  0.980
 HTS  S1  HS1  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
 HTS  H6   C6  C5  119.96  3.000
 HTS  H6   C6  C1  119.72  3.000
 HTS  C5   C6  C1  120.32  3.000
 HTS  O1   C1  C2  117.82  3.000
 HTS  O1   C1  C6  122.64  3.000
 HTS  C2   C1  C6  119.53  3.000
 HTS  S1   C2  C3  119.15  3.000
 HTS  S1   C2  C1  121.24  3.000
 HTS  C3   C2  C1  119.48  3.000
 HTS  H3   C3  C4  119.98  3.000
 HTS  H3   C3  C2  119.15  3.000
 HTS  C4   C3  C2  120.88  3.000
 HTS  H4   C4  C5  120.62  3.000
 HTS  H4   C4  C3  120.00  3.000
 HTS  C5   C4  C3  119.38  3.000
 HTS  H5   C5  C4  120.26  3.000
 HTS  H5   C5  C6  119.34  3.000
 HTS  C4   C5  C6  120.39  3.000
 HTS  HO1  O1  C1  110.32  3.000
 HTS  HS1  S1  C2   98.63  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
 HTS  CONST_01  C3  C2  C1  C6    0.00  0.0  0
 HTS  CONST_02  C3  C4  C5  C6    0.00  0.0  0
 HTS  CONST_03  C4  C5  C6  C1    0.00  0.0  0
 HTS  CONST_04  C4  C3  C2  C1    0.00  0.0  0
 HTS  CONST_05  C5  C6  C1  C2    0.00  0.0  0
 HTS  CONST_06  C5  C4  C3  C2    0.00  0.0  0
 HTS  CONST_07  S1  C2  C1  C6  180.00  0.0  0
 HTS  CONST_08  O1  C1  C2  C3  180.00  0.0  0
 HTS  CONST_09  S1  C2  C3  C4  180.00  0.0  0
 HTS  CONST_10  O1  C1  C6  C5  180.00  0.0  0
 HTS  CONST_11  H4  C4  C5  C6  180.00  0.0  0
 HTS  CONST_12  H5  C5  C6  C1  180.00  0.0  0
 HTS  CONST_13  H3  C3  C2  C1  180.00  0.0  0
 HTS  CONST_14  H6  C6  C1  C2  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
 HTS  plan-1  C6  0.020
 HTS  plan-1  C1  0.020
 HTS  plan-1  C2  0.020
 HTS  plan-1  C3  0.020
 HTS  plan-1  C4  0.020
 HTS  plan-1  C5  0.020
 HTS  plan-1  O1  0.020
 HTS  plan-1  S1  0.020
 HTS  plan-1  H6  0.020
 HTS  plan-1  H3  0.020
 HTS  plan-1  H4  0.020
 HTS  plan-1  H5  0.020

