# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 04:53:27 2022
#   Inital geometry file: a 72 line input string
#   Ligand name: 2'-hydroxybiphenyl-2-sulfinic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccccc1c2ccccc2[S](O)=O
#
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
 OBP  OBP  '2'-hydroxybiphenyl-2-sulfinic acid'  ligand  26  16  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_OBP
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
 OBP  CX1   C  CR16  0  -0.274   0.6810   2.2558   0.5511
 OBP  CX2   C  CR6   0   0.083   0.3605   1.0073   0.0259
 OBP  CX3   C  CR6   0  -0.271   1.4009   0.2126  -0.4547
 OBP  CX4   C  CR16  0  -0.218   2.7147   0.6476  -0.4556
 OBP  CX5   C  CR16  0  -0.251   3.0123   1.8989   0.0666
 OBP  CX6   C  CR16  0  -0.227   1.9979   2.6978   0.5730
 OBP  CX7   C  CR6   0  -0.130  -1.0513   0.5506  -0.0240
 OBP  CX8   C  CR16  0  -0.259  -1.7696   0.5978  -1.2161
 OBP  CX9   C  CR16  0  -0.273  -3.0967   0.2033  -1.2688
 OBP  CXA   C  CR16  0  -0.246  -3.7166  -0.2470  -0.1092
 OBP  CXB   C  CR16  0  -0.335  -3.0181  -0.3092   1.0849
 OBP  CXC   C  CR6   0   0.344  -1.6831   0.0848   1.1332
 OBP  OH    O  OH1   0  -0.615  -1.0502  -0.0035   2.3183
 OBP  SX1   S  S3    0   1.013   1.0162  -1.4103  -1.1143
 OBP  OX1   O  O     0  -0.708   2.3043  -1.9605  -1.5992
 OBP  OX2   O  OH1   0  -0.738   0.7055  -2.0508   0.3711
 OBP  HX1   H  HCR6  0   0.269  -0.1095   2.8908   0.9311
 OBP  HX4   H  HCR6  0   0.282   3.5000   0.0191  -0.8539
 OBP  HX5   H  HCR6  0   0.272   4.0366   2.2462   0.0778
 OBP  HX6   H  HCR6  0   0.273   2.2295   3.6730   0.9798
 OBP  HX8   H  HCR6  0   0.262  -1.2766   0.9585  -2.1104
 OBP  HX9   H  HCR6  0   0.256  -3.6421   0.2485  -2.2016
 OBP  HX10  H  HCR6  0   0.260  -4.7536  -0.5558  -0.1332
 OBP  HX11  H  HCR6  0   0.266  -3.4986  -0.6663   1.9872
 OBP  HOH   H  HOH1  0   0.474  -0.1133   0.2069   2.2244
 OBP  HX2   H  HOH1  0   0.491   0.0416  -2.7500   0.2749

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
 OBP  CX1  CX2   aromatic  1.392  0.020  1.392
 OBP  CX1  CX6   aromatic  1.389  0.020  1.389
 OBP  CX1  HX1   single    0.930  0.020  1.080
 OBP  CX2  CX3   aromatic  1.395  0.020  1.395
 OBP  CX2  CX7   single    1.485  0.020  1.485
 OBP  CX3  CX4   aromatic  1.384  0.020  1.384
 OBP  CX3  SX1   single    1.794  0.020  1.794
 OBP  CX4  CX5   aromatic  1.388  0.020  1.388
 OBP  CX4  HX4   single    0.930  0.020  1.080
 OBP  CX5  CX6   aromatic  1.387  0.020  1.387
 OBP  CX5  HX5   single    0.930  0.020  1.080
 OBP  CX6  HX6   single    0.930  0.020  1.080
 OBP  CX7  CX8   aromatic  1.393  0.020  1.393
 OBP  CX7  CXC   aromatic  1.398  0.020  1.398
 OBP  CX8  CX9   aromatic  1.386  0.020  1.386
 OBP  CX8  HX8   single    0.930  0.020  1.080
 OBP  CX9  CXA   aromatic  1.390  0.020  1.390
 OBP  CX9  HX9   single    0.930  0.020  1.080
 OBP  CXA  CXB   aromatic  1.385  0.020  1.385
 OBP  CXA  HX10  single    0.930  0.020  1.080
 OBP  CXB  CXC   aromatic  1.393  0.020  1.393
 OBP  CXB  HX11  single    0.930  0.020  1.080
 OBP  CXC  OH    single    1.346  0.020  1.346
 OBP  OH   HOH   single    0.850  0.020  0.980
 OBP  SX1  OX1   double    1.482  0.020  1.482
 OBP  SX1  OX2   single    1.647  0.020  1.647
 OBP  OX2  HX2   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
 OBP  HX1   CX1  CX6  119.99  3.000
 OBP  HX1   CX1  CX2  119.36  3.000
 OBP  CX6   CX1  CX2  120.64  3.000
 OBP  CX7   CX2  CX3  121.50  3.000
 OBP  CX7   CX2  CX1  120.51  3.000
 OBP  CX3   CX2  CX1  117.99  3.000
 OBP  SX1   CX3  CX4  119.20  3.000
 OBP  SX1   CX3  CX2  118.84  3.000
 OBP  CX4   CX3  CX2  121.96  3.000
 OBP  HX4   CX4  CX5  120.43  3.000
 OBP  HX4   CX4  CX3  120.45  3.000
 OBP  CX5   CX4  CX3  119.12  3.000
 OBP  HX5   CX5  CX6  120.26  3.000
 OBP  HX5   CX5  CX4  119.76  3.000
 OBP  CX6   CX5  CX4  119.98  3.000
 OBP  HX6   CX6  CX5  120.00  3.000
 OBP  HX6   CX6  CX1  119.72  3.000
 OBP  CX5   CX6  CX1  120.28  3.000
 OBP  CXC   CX7  CX8  119.13  3.000
 OBP  CXC   CX7  CX2  120.29  3.000
 OBP  CX8   CX7  CX2  120.58  3.000
 OBP  HX8   CX8  CX9  119.96  3.000
 OBP  HX8   CX8  CX7  118.91  3.000
 OBP  CX9   CX8  CX7  121.13  3.000
 OBP  HX9   CX9  CXA  120.55  3.000
 OBP  HX9   CX9  CX8  120.26  3.000
 OBP  CXA   CX9  CX8  119.19  3.000
 OBP  HX10  CXA  CXB  119.31  3.000
 OBP  HX10  CXA  CX9  120.09  3.000
 OBP  CXB   CXA  CX9  120.60  3.000
 OBP  HX11  CXB  CXC  119.32  3.000
 OBP  HX11  CXB  CXA  120.63  3.000
 OBP  CXC   CXB  CXA  120.04  3.000
 OBP  OH    CXC  CXB  117.55  3.000
 OBP  OH    CXC  CX7  122.54  3.000
 OBP  CXB   CXC  CX7  119.91  3.000
 OBP  HOH   OH   CXC  110.88  3.000
 OBP  OX2   SX1  OX1  108.33  3.000
 OBP  OX2   SX1  CX3   93.48  3.000
 OBP  OX1   SX1  CX3  105.65  3.000
 OBP  HX2   OX2  SX1  108.68  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
 OBP  CONST_01  CX4   CX3  CX2  CX1    0.00   0.0  0
 OBP  CONST_04  CX4   CX5  CX6  CX1    0.00   0.0  0
 OBP  CONST_05  CX5   CX6  CX1  CX2    0.00   0.0  0
 OBP  CONST_06  CX5   CX4  CX3  CX2    0.00   0.0  0
 OBP  CONST_07  CX9   CX8  CX7  CX2  180.00   0.0  0
 OBP  CONST_08  CXB   CXC  CX7  CX2  180.00   0.0  0
 OBP  CONST_09  CX6   CX1  CX2  CX3    0.00   0.0  0
 OBP  CONST_12  CX6   CX5  CX4  CX3    0.00   0.0  0
 OBP  CONST_13  CX7   CX2  CX3  CX4  180.00   0.0  0
 OBP  CONST_14  CX7   CX2  CX1  CX6  180.00   0.0  0
 OBP  CONST_15  CXA   CX9  CX8  CX7    0.00   0.0  0
 OBP  CONST_16  CXA   CXB  CXC  CX7    0.00   0.0  0
 OBP  CONST_17  CXB   CXC  CX7  CX8    0.00   0.0  0
 OBP  CONST_18  CXB   CXA  CX9  CX8    0.00   0.0  0
 OBP  CONST_19  CXC   CX7  CX8  CX9    0.00   0.0  0
 OBP  CONST_20  CXC   CXB  CXA  CX9    0.00   0.0  0
 OBP  CONST_21  SX1   CX3  CX2  CX1  180.00   0.0  0
 OBP  CONST_22  OH    CXC  CX7  CX2    0.00   0.0  0
 OBP  CONST_23  SX1   CX3  CX4  CX5  180.00   0.0  0
 OBP  CONST_24  SX1   CX3  CX2  CX7    0.00   0.0  0
 OBP  CONST_25  OH    CXC  CX7  CX8  180.00   0.0  0
 OBP  CONST_26  OH    CXC  CXB  CXA  180.00   0.0  0
 OBP  CONST_27  HX5   CX5  CX6  CX1  180.00   0.0  0
 OBP  CONST_28  HX6   CX6  CX1  CX2  180.00   0.0  0
 OBP  CONST_29  HX4   CX4  CX3  CX2  180.00   0.0  0
 OBP  CONST_30  HX8   CX8  CX7  CX2    0.00   0.0  0
 OBP  CONST_31  HX1   CX1  CX2  CX3  180.00   0.0  0
 OBP  CONST_32  HX9   CX9  CX8  CX7  180.00   0.0  0
 OBP  CONST_33  HX11  CXB  CXC  CX7  180.00   0.0  0
 OBP  CONST_34  HX10  CXA  CX9  CX8  180.00   0.0  0
 OBP  Var_01    OX1   SX1  CX3  CX2  177.10  30.0  2

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
 OBP  plan-1  CX1   0.020
 OBP  plan-1  CX2   0.020
 OBP  plan-1  CX3   0.020
 OBP  plan-1  CX4   0.020
 OBP  plan-1  CX5   0.020
 OBP  plan-1  CX6   0.020
 OBP  plan-1  CX7   0.020
 OBP  plan-1  SX1   0.020
 OBP  plan-1  HX1   0.020
 OBP  plan-1  HX4   0.020
 OBP  plan-1  HX5   0.020
 OBP  plan-1  HX6   0.020
 OBP  plan-2  CX2   0.020
 OBP  plan-2  CX7   0.020
 OBP  plan-2  CX8   0.020
 OBP  plan-2  CX9   0.020
 OBP  plan-2  CXA   0.020
 OBP  plan-2  CXB   0.020
 OBP  plan-2  CXC   0.020
 OBP  plan-2  OH    0.020
 OBP  plan-2  HX8   0.020
 OBP  plan-2  HX9   0.020
 OBP  plan-2  HX10  0.020
 OBP  plan-2  HX11  0.020
 OBP  plan-3  CX3   0.020
 OBP  plan-3  SX1   0.020
 OBP  plan-3  OX1   0.020
 OBP  plan-3  OX2   0.020

