# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 04:34:53 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: biphenyl-2-sulfinic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[S@@](=O)c1ccccc1c2ccccc2
#
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
 BPS  BPS  'biphenyl-2-sulfinic acid '  ligand  25  15  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BPS
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
 BPS  CX1   C  CR16  0  -0.285  -1.2342  -1.9650   0.3927
 BPS  CX2   C  CR6   0   0.141  -0.6159  -0.7478   0.1085
 BPS  CX3   C  CR6   0  -0.281  -1.4455   0.3472  -0.1471
 BPS  CX4   C  CR16  0  -0.227  -2.8300   0.2301  -0.1136
 BPS  CX5   C  CR16  0  -0.257  -3.4210  -0.9859   0.1903
 BPS  CX6   C  CR16  0  -0.227  -2.6155  -2.0875   0.4359
 BPS  CX7   C  CR6   0   0.065   0.8650  -0.6958   0.1190
 BPS  CX8   C  CR16  0  -0.280   1.5522   0.0538   1.0702
 BPS  CX9   C  CR16  0  -0.244   2.9385   0.0317   1.1135
 BPS  CXA   C  CR16  0  -0.264   3.6550  -0.7363   0.2047
 BPS  CXB   C  CR16  0  -0.245   2.9757  -1.4923  -0.7412
 BPS  CXC   C  CR16  0  -0.288   1.5887  -1.4770  -0.7785
 BPS  SX1   S  S3    0   0.987  -0.8759   1.9478  -0.7038
 BPS  OX1   O  OH1   0  -0.743  -0.5551   2.5324   0.8038
 BPS  OX2   O  O     0  -0.698   0.3985   1.7609  -1.4292
 BPS  H1    H  HCR6  0   0.263  -0.6145  -2.8285   0.5993
 BPS  HX4   H  HCR6  0   0.282  -3.4522   1.0883  -0.3400
 BPS  HX5   H  HCR6  0   0.271  -4.4985  -1.0724   0.2201
 BPS  HX6   H  HCR6  0   0.270  -3.0597  -3.0471   0.6649
 BPS  HX8   H  HCR6  0   0.251   1.0032   0.6412   1.7936
 BPS  HX9   H  HCR6  0   0.255   3.4608   0.6105   1.8644
 BPS  HX10  H  HCR6  0   0.256   4.7368  -0.7513   0.2388
 BPS  HX11  H  HCR6  0   0.256   3.5260  -2.0964  -1.4510
 BPS  HX12  H  HCR6  0   0.251   1.0635  -2.0673  -1.5196
 BPS  HX1   H  HOH1  0   0.490  -0.6711   3.4946   0.7912

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
 BPS  CX1  CX2   aromatic  1.394  0.020  1.394
 BPS  CX1  CX6   aromatic  1.387  0.020  1.387
 BPS  CX1  H1    single    0.930  0.020  1.080
 BPS  CX2  CX3   aromatic  1.397  0.020  1.397
 BPS  CX2  CX7   single    1.482  0.020  1.482
 BPS  CX3  CX4   aromatic  1.390  0.020  1.390
 BPS  CX3  SX1   single    1.788  0.020  1.788
 BPS  CX4  CX5   aromatic  1.386  0.020  1.386
 BPS  CX4  HX4   single    0.930  0.020  1.080
 BPS  CX5  CX6   aromatic  1.387  0.020  1.387
 BPS  CX5  HX5   single    0.930  0.020  1.080
 BPS  CX6  HX6   single    0.930  0.020  1.080
 BPS  CX7  CX8   aromatic  1.392  0.020  1.392
 BPS  CX7  CXC   aromatic  1.393  0.020  1.393
 BPS  CX8  CX9   aromatic  1.387  0.020  1.387
 BPS  CX8  HX8   single    0.930  0.020  1.080
 BPS  CX9  CXA   aromatic  1.389  0.020  1.389
 BPS  CX9  HX9   single    0.930  0.020  1.080
 BPS  CXA  CXB   aromatic  1.388  0.020  1.388
 BPS  CXA  HX10  single    0.930  0.020  1.080
 BPS  CXB  CXC   aromatic  1.388  0.020  1.388
 BPS  CXB  HX11  single    0.930  0.020  1.080
 BPS  CXC  HX12  single    0.930  0.020  1.080
 BPS  SX1  OX1   single    1.649  0.020  1.649
 BPS  SX1  OX2   double    1.478  0.020  1.478
 BPS  OX1  HX1   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
 BPS  H1    CX1  CX6  119.56  3.000
 BPS  H1    CX1  CX2  118.77  3.000
 BPS  CX6   CX1  CX2  121.66  3.000
 BPS  CX7   CX2  CX3  124.55  3.000
 BPS  CX7   CX2  CX1  118.18  3.000
 BPS  CX3   CX2  CX1  117.26  3.000
 BPS  SX1   CX3  CX4  113.59  3.000
 BPS  SX1   CX3  CX2  124.71  3.000
 BPS  CX4   CX3  CX2  121.40  3.000
 BPS  HX4   CX4  CX5  119.72  3.000
 BPS  HX4   CX4  CX3  120.01  3.000
 BPS  CX5   CX4  CX3  120.27  3.000
 BPS  HX5   CX5  CX6  120.69  3.000
 BPS  HX5   CX5  CX4  120.08  3.000
 BPS  CX6   CX5  CX4  119.23  3.000
 BPS  HX6   CX6  CX5  120.24  3.000
 BPS  HX6   CX6  CX1  119.59  3.000
 BPS  CX5   CX6  CX1  120.17  3.000
 BPS  CXC   CX7  CX8  119.06  3.000
 BPS  CXC   CX7  CX2  119.67  3.000
 BPS  CX8   CX7  CX2  121.13  3.000
 BPS  HX8   CX8  CX9  119.67  3.000
 BPS  HX8   CX8  CX7  119.92  3.000
 BPS  CX9   CX8  CX7  120.39  3.000
 BPS  HX9   CX9  CXA  120.05  3.000
 BPS  HX9   CX9  CX8  119.69  3.000
 BPS  CXA   CX9  CX8  120.26  3.000
 BPS  HX10  CXA  CXB  120.19  3.000
 BPS  HX10  CXA  CX9  120.17  3.000
 BPS  CXB   CXA  CX9  119.64  3.000
 BPS  HX11  CXB  CXC  119.78  3.000
 BPS  HX11  CXB  CXA  120.13  3.000
 BPS  CXC   CXB  CXA  120.09  3.000
 BPS  HX12  CXC  CXB  119.80  3.000
 BPS  HX12  CXC  CX7  119.65  3.000
 BPS  CXB   CXC  CX7  120.55  3.000
 BPS  OX2   SX1  OX1  109.01  3.000
 BPS  OX2   SX1  CX3  108.32  3.000
 BPS  OX1   SX1  CX3   95.44  3.000
 BPS  HX1   OX1  SX1  108.48  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
 BPS  CONST_01  CX4   CX3  CX2  CX1    0.00   0.0  0
 BPS  CONST_04  CX4   CX5  CX6  CX1    0.00   0.0  0
 BPS  CONST_05  CX5   CX6  CX1  CX2    0.00   0.0  0
 BPS  CONST_06  CX5   CX4  CX3  CX2    0.00   0.0  0
 BPS  CONST_07  CX9   CX8  CX7  CX2  180.00   0.0  0
 BPS  CONST_08  CXB   CXC  CX7  CX2  180.00   0.0  0
 BPS  CONST_09  CX6   CX1  CX2  CX3    0.00   0.0  0
 BPS  CONST_12  CX6   CX5  CX4  CX3    0.00   0.0  0
 BPS  CONST_13  CX7   CX2  CX3  CX4  180.00   0.0  0
 BPS  CONST_14  CX7   CX2  CX1  CX6  180.00   0.0  0
 BPS  CONST_15  CXA   CX9  CX8  CX7    0.00   0.0  0
 BPS  CONST_16  CXA   CXB  CXC  CX7    0.00   0.0  0
 BPS  CONST_17  CXB   CXC  CX7  CX8    0.00   0.0  0
 BPS  CONST_18  CXB   CXA  CX9  CX8    0.00   0.0  0
 BPS  CONST_19  CXC   CX7  CX8  CX9    0.00   0.0  0
 BPS  CONST_20  CXC   CXB  CXA  CX9    0.00   0.0  0
 BPS  CONST_21  SX1   CX3  CX2  CX1  180.00   0.0  0
 BPS  CONST_22  SX1   CX3  CX4  CX5  180.00   0.0  0
 BPS  CONST_23  SX1   CX3  CX2  CX7    0.00   0.0  0
 BPS  CONST_24  HX5   CX5  CX6  CX1  180.00   0.0  0
 BPS  CONST_25  HX6   CX6  CX1  CX2  180.00   0.0  0
 BPS  CONST_26  HX4   CX4  CX3  CX2  180.00   0.0  0
 BPS  CONST_27  HX8   CX8  CX7  CX2    0.00   0.0  0
 BPS  CONST_28  HX12  CXC  CX7  CX2    0.00   0.0  0
 BPS  CONST_29  H1    CX1  CX2  CX3  180.00   0.0  0
 BPS  CONST_30  HX9   CX9  CX8  CX7  180.00   0.0  0
 BPS  CONST_31  HX11  CXB  CXC  CX7  180.00   0.0  0
 BPS  CONST_32  HX10  CXA  CX9  CX8  180.00   0.0  0
 BPS  Var_01    OX1   SX1  CX3  CX2  -85.87  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
 BPS  plan-1  CX1   0.020
 BPS  plan-1  CX2   0.020
 BPS  plan-1  CX3   0.020
 BPS  plan-1  CX4   0.020
 BPS  plan-1  CX5   0.020
 BPS  plan-1  CX6   0.020
 BPS  plan-1  CX7   0.020
 BPS  plan-1  SX1   0.020
 BPS  plan-1  H1    0.020
 BPS  plan-1  HX4   0.020
 BPS  plan-1  HX5   0.020
 BPS  plan-1  HX6   0.020
 BPS  plan-2  CX2   0.020
 BPS  plan-2  CX7   0.020
 BPS  plan-2  CX8   0.020
 BPS  plan-2  CX9   0.020
 BPS  plan-2  CXA   0.020
 BPS  plan-2  CXB   0.020
 BPS  plan-2  CXC   0.020
 BPS  plan-2  HX8   0.020
 BPS  plan-2  HX9   0.020
 BPS  plan-2  HX10  0.020
 BPS  plan-2  HX11  0.020
 BPS  plan-2  HX12  0.020
 BPS  plan-3  CX3   0.020
 BPS  plan-3  SX1   0.020
 BPS  plan-3  OX1   0.020
 BPS  plan-3  OX2   0.020

