# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 08:55:55 2020
#   Inital geometry file: a 43 line input string
#   Ligand name: 4-sulfanylbenzene-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(S)c(O)c1
#
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
 TH0  TH0  4-sulfanylbenzene-1,3-diol  ligand  15  9  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_TH0
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
 TH0  C1   C  CR16  0  -0.471   2.8964  -1.5797   0.7042
 TH0  C2   C  CR6   0   0.426   2.7574  -1.6274   2.0888
 TH0  O1   O  OH1   0  -0.618   3.7577  -2.1645   2.7963
 TH0  S1   S  S2    0  -0.218   1.4045  -1.2455   4.4498
 TH0  C3   C  CR6   0  -0.311   1.5997  -1.1204   2.6926
 TH0  C4   C  CR16  0  -0.209   0.5967  -0.5884   1.8876
 TH0  C5   C  CR16  0  -0.361   0.7244  -0.5351   0.5139
 TH0  C6   C  CR6   0   0.380   1.8861  -1.0357  -0.0789
 TH0  O3   O  OH1   0  -0.627   1.9768  -0.9714  -1.4173
 TH0  H1   H  HCR6  0   0.281   3.7974  -1.9759   0.2487
 TH0  HO1  H  HOH1  0   0.466   3.5197  -2.1612   3.7373
 TH0  HS1  H  HSH1  0   0.247   1.9770  -0.0869   4.8083
 TH0  H4   H  HCR6  0   0.272  -0.3024  -0.2064   2.3532
 TH0  H5   H  HCR6  0   0.266  -0.0636  -0.1162  -0.0979
 TH0  HO3  H  HOH1  0   0.478   2.8125  -1.3434  -1.7212

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
 TH0  C1  C2   aromatic  1.392  0.020  1.392
 TH0  C1  C6   aromatic  1.389  0.020  1.389
 TH0  C1  H1   single    0.930  0.020  1.080
 TH0  C2  O1   single    1.338  0.020  1.338
 TH0  C2  C3   aromatic  1.401  0.020  1.401
 TH0  O1  HO1  single    0.850  0.020  0.980
 TH0  S1  C3   single    1.772  0.020  1.772
 TH0  S1  HS1  single    1.200  0.020  1.300
 TH0  C3  C4   aromatic  1.392  0.020  1.392
 TH0  C4  C5   aromatic  1.381  0.020  1.381
 TH0  C4  H4   single    0.930  0.020  1.080
 TH0  C5  C6   aromatic  1.397  0.020  1.397
 TH0  C5  H5   single    0.930  0.020  1.080
 TH0  C6  O3   single    1.343  0.020  1.343
 TH0  O3  HO3  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
 TH0  H1   C1  C6  120.70  3.000
 TH0  H1   C1  C2  119.22  3.000
 TH0  C6   C1  C2  120.09  3.000
 TH0  C3   C2  O1  122.37  3.000
 TH0  C3   C2  C1  119.92  3.000
 TH0  O1   C2  C1  117.71  3.000
 TH0  HO1  O1  C2  109.15  3.000
 TH0  HS1  S1  C3   99.04  3.000
 TH0  C4   C3  S1  121.40  3.000
 TH0  C4   C3  C2  118.99  3.000
 TH0  S1   C3  C2  119.53  3.000
 TH0  H4   C4  C5  119.42  3.000
 TH0  H4   C4  C3  119.01  3.000
 TH0  C5   C4  C3  121.57  3.000
 TH0  H5   C5  C6  120.29  3.000
 TH0  H5   C5  C4  120.68  3.000
 TH0  C6   C5  C4  119.03  3.000
 TH0  O3   C6  C5  117.51  3.000
 TH0  O3   C6  C1  122.10  3.000
 TH0  C5   C6  C1  120.39  3.000
 TH0  HO3  O3  C6  110.75  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
 TH0  CONST_01  C4  C3  C2  C1    0.00  0.0  0
 TH0  CONST_02  C4  C5  C6  C1    0.00  0.0  0
 TH0  CONST_03  C5  C6  C1  C2    0.00  0.0  0
 TH0  CONST_04  C5  C4  C3  C2    0.00  0.0  0
 TH0  CONST_05  C6  C1  C2  C3    0.00  0.0  0
 TH0  CONST_06  C6  C5  C4  C3    0.00  0.0  0
 TH0  CONST_07  S1  C3  C2  C1  180.00  0.0  0
 TH0  CONST_08  O3  C6  C1  C2  180.00  0.0  0
 TH0  CONST_09  C6  C1  C2  O1  180.00  0.0  0
 TH0  CONST_10  C4  C3  C2  O1  180.00  0.0  0
 TH0  CONST_11  C5  C4  C3  S1  180.00  0.0  0
 TH0  CONST_12  O3  C6  C5  C4  180.00  0.0  0
 TH0  CONST_13  H5  C5  C6  C1  180.00  0.0  0
 TH0  CONST_14  H4  C4  C3  C2  180.00  0.0  0
 TH0  CONST_15  H1  C1  C2  C3  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
 TH0  plan-1  C1  0.020
 TH0  plan-1  C2  0.020
 TH0  plan-1  O1  0.020
 TH0  plan-1  S1  0.020
 TH0  plan-1  C3  0.020
 TH0  plan-1  C4  0.020
 TH0  plan-1  C5  0.020
 TH0  plan-1  C6  0.020
 TH0  plan-1  O3  0.020
 TH0  plan-1  H1  0.020
 TH0  plan-1  H4  0.020
 TH0  plan-1  H5  0.020

