# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 09:31:24 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: 4-hydroxysulfanylbenzene-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OSc1ccc(O)cc1O
#
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
 TH7  TH7  4-hydroxysulfanylbenzene-1,3-diol  ligand  16  10  .  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_TH7
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
 TH7  C1   C  CR16  0  -0.470   1.5591  -0.9457   0.0313
 TH7  O1   O  OH1   0  -0.612  -0.4561  -2.1115  -0.0617
 TH7  S1   S  S2    0   0.272  -2.2510   0.3086  -0.3894
 TH7  C2   C  CR6   0   0.426   0.1727  -0.9338  -0.0868
 TH7  C3   C  CR6   0  -0.338  -0.5093   0.2868  -0.2314
 TH7  O3   O  OH1   0  -0.620   3.6030   0.2843   0.1192
 TH7  C4   C  CR16  0  -0.202   0.2325   1.4715  -0.2627
 TH7  O4   O  OH1   0  -0.742  -2.7902   0.5968   1.1647
 TH7  C5   C  CR16  0  -0.358   1.6037   1.4712  -0.1416
 TH7  C6   C  CR6   0   0.390   2.2691   0.2481   0.0082
 TH7  H1   H  HCR6  0   0.284   2.0751  -1.8933   0.1405
 TH7  HO3  H  HOH1  0   0.480   3.9623  -0.6038   0.2296
 TH7  H4   H  HCR6  0   0.275  -0.2908   2.4110  -0.3872
 TH7  H5   H  HCR6  0   0.270   2.1651   2.3957  -0.1652
 TH7  H51  H  HOH1  0   0.467  -1.4064  -1.9761  -0.2050
 TH7  H6   H  HOH1  0   0.478  -2.9021  -0.2486   1.6183

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
 TH7  C1  C2   aromatic  1.392  0.020  1.392
 TH7  C1  C6   aromatic  1.389  0.020  1.389
 TH7  C1  H1   single    0.930  0.020  1.080
 TH7  O1  C2   single    1.335  0.020  1.335
 TH7  S1  C3   single    1.749  0.020  1.749
 TH7  S1  O4   single    1.670  0.020  1.670
 TH7  C2  C3   aromatic  1.406  0.020  1.406
 TH7  C3  C4   aromatic  1.398  0.020  1.398
 TH7  O3  C6   single    1.339  0.020  1.339
 TH7  O3  HO3  single    0.850  0.020  0.980
 TH7  C4  C5   aromatic  1.376  0.020  1.376
 TH7  C4  H4   single    0.930  0.020  1.080
 TH7  C5  C6   aromatic  1.400  0.020  1.400
 TH7  C5  H5   single    0.930  0.020  1.080
 TH7  O1  H51  single    0.850  0.020  0.980
 TH7  O4  H6   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
 TH7  H1   C1  C6  120.62  3.000
 TH7  H1   C1  C2  119.35  3.000
 TH7  C6   C1  C2  120.03  3.000
 TH7  H51  O1  C2  109.59  3.000
 TH7  O4   S1  C3  103.86  3.000
 TH7  C3   C2  O1  122.64  3.000
 TH7  C3   C2  C1  119.97  3.000
 TH7  O1   C2  C1  117.39  3.000
 TH7  C4   C3  C2  118.73  3.000
 TH7  C4   C3  S1  121.05  3.000
 TH7  C2   C3  S1  120.21  3.000
 TH7  HO3  O3  C6  110.84  3.000
 TH7  H4   C4  C5  119.46  3.000
 TH7  H4   C4  C3  118.77  3.000
 TH7  C5   C4  C3  121.76  3.000
 TH7  H6   O4  S1  108.87  3.000
 TH7  H5   C5  C6  120.14  3.000
 TH7  H5   C5  C4  120.99  3.000
 TH7  C6   C5  C4  118.88  3.000
 TH7  C5   C6  O3  117.30  3.000
 TH7  C5   C6  C1  120.63  3.000
 TH7  O3   C6  C1  122.07  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
 TH7  CONST_01  C4  C3  C2  C1    0.00  0.0  0
 TH7  CONST_02  C4  C5  C6  C1    0.00  0.0  0
 TH7  CONST_03  C5  C6  C1  C2    0.00  0.0  0
 TH7  CONST_04  C5  C4  C3  C2    0.00  0.0  0
 TH7  CONST_05  C6  C1  C2  C3    0.00  0.0  0
 TH7  CONST_06  C6  C5  C4  C3    0.00  0.0  0
 TH7  CONST_07  S1  C3  C2  C1  180.00  0.0  0
 TH7  CONST_08  C6  C1  C2  O1  180.00  0.0  0
 TH7  CONST_09  C4  C3  C2  O1  180.00  0.0  0
 TH7  CONST_10  C5  C4  C3  S1  180.00  0.0  0
 TH7  CONST_11  O3  C6  C1  C2  180.00  0.0  0
 TH7  CONST_12  C4  C5  C6  O3  180.00  0.0  0
 TH7  CONST_13  H5  C5  C6  C1  180.00  0.0  0
 TH7  CONST_14  H4  C4  C3  C2  180.00  0.0  0
 TH7  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
 TH7  plan-1  C1  0.020
 TH7  plan-1  O1  0.020
 TH7  plan-1  S1  0.020
 TH7  plan-1  C2  0.020
 TH7  plan-1  C3  0.020
 TH7  plan-1  O3  0.020
 TH7  plan-1  C4  0.020
 TH7  plan-1  C5  0.020
 TH7  plan-1  C6  0.020
 TH7  plan-1  H1  0.020
 TH7  plan-1  H4  0.020
 TH7  plan-1  H5  0.020

