# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 11:45:39 2022
#   Inital geometry file: a 65 line input string
#   Ligand name: biphenyl-3,4-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1O)c2ccccc2
#
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
 BP7  BP7  'biphenyl-3,4-diol        '  ligand  24  14  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BP7
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
 BP7  CA1  C  CR6   0   0.083  -0.0226   0.1442   0.0050
 BP7  CA2  C  CR16  0  -0.407   0.7711  -0.9710  -0.2763
 BP7  CA3  C  CR6   0   0.314   2.1530  -0.8974  -0.2511
 BP7  OA3  O  OH1   0  -0.635   2.8702  -2.0052  -0.5341
 BP7  CA4  C  CR6   0   0.245   2.7748   0.3198   0.0599
 BP7  OA4  O  OH1   0  -0.642   4.1264   0.3174   0.0672
 BP7  CA5  C  CR16  0  -0.358   1.9951   1.4303   0.3368
 BP7  CA6  C  CR16  0  -0.328   0.6093   1.3462   0.3102
 BP7  CB1  C  CR6   0   0.091  -1.4954   0.0410  -0.0139
 BP7  CB2  C  CR16  0  -0.314  -2.2822   1.1012  -0.4697
 BP7  CB3  C  CR16  0  -0.240  -3.6663   1.0092  -0.4800
 BP7  CB4  C  CR16  0  -0.269  -4.2947  -0.1481  -0.0385
 BP7  CB5  C  CR16  0  -0.240  -3.5241  -1.2107   0.4151
 BP7  CB6  C  CR16  0  -0.314  -2.1401  -1.1162   0.4283
 BP7  HA2  H  HCR6  0   0.260   0.3129  -1.9170  -0.5399
 BP7  HA3  H  HOH1  0   0.473   3.8151  -1.8190  -0.4878
 BP7  HA4  H  HOH1  0   0.483   4.4705   1.1852   0.3058
 BP7  HA5  H  HCR6  0   0.275   2.4719   2.3704   0.5896
 BP7  HA6  H  HCR6  0   0.254   0.0270   2.2249   0.5553
 BP7  HB2  H  HCR6  0   0.252  -1.8086   2.0023  -0.8387
 BP7  HB3  H  HCR6  0   0.256  -4.2541   1.8426  -0.8427
 BP7  HB4  H  HCR6  0   0.256  -5.3744  -0.2211  -0.0470
 BP7  HB5  H  HCR6  0   0.257  -4.0009  -2.1151   0.7703
 BP7  HB6  H  HCR6  0   0.252  -1.5574  -1.9465   0.8077

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
 BP7  CA1  CA2  aromatic  1.397  0.020  1.397
 BP7  CA1  CA6  aromatic  1.392  0.020  1.392
 BP7  CA1  CB1  single    1.477  0.020  1.477
 BP7  CA2  CA3  aromatic  1.384  0.020  1.384
 BP7  CA2  HA2  single    0.930  0.020  1.080
 BP7  CA3  OA3  single    1.350  0.020  1.350
 BP7  CA3  CA4  aromatic  1.402  0.020  1.402
 BP7  OA3  HA3  single    0.850  0.020  0.980
 BP7  CA4  OA4  single    1.352  0.020  1.352
 BP7  CA4  CA5  aromatic  1.385  0.020  1.385
 BP7  OA4  HA4  single    0.850  0.020  0.980
 BP7  CA5  CA6  aromatic  1.389  0.020  1.389
 BP7  CA5  HA5  single    0.930  0.020  1.080
 BP7  CA6  HA6  single    0.930  0.020  1.080
 BP7  CB1  CB2  aromatic  1.397  0.020  1.397
 BP7  CB1  CB6  aromatic  1.397  0.020  1.397
 BP7  CB2  CB3  aromatic  1.387  0.020  1.387
 BP7  CB2  HB2  single    0.930  0.020  1.080
 BP7  CB3  CB4  aromatic  1.389  0.020  1.389
 BP7  CB3  HB3  single    0.930  0.020  1.080
 BP7  CB4  CB5  aromatic  1.389  0.020  1.389
 BP7  CB4  HB4  single    0.930  0.020  1.080
 BP7  CB5  CB6  aromatic  1.387  0.020  1.387
 BP7  CB5  HB5  single    0.930  0.020  1.080
 BP7  CB6  HB6  single    0.930  0.020  1.080

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
 BP7  CB1  CA1  CA6  121.07  3.000
 BP7  CB1  CA1  CA2  120.54  3.000
 BP7  CA6  CA1  CA2  118.39  3.000
 BP7  HA2  CA2  CA3  118.23  3.000
 BP7  HA2  CA2  CA1  120.36  3.000
 BP7  CA3  CA2  CA1  121.40  3.000
 BP7  CA4  CA3  OA3  121.57  3.000
 BP7  CA4  CA3  CA2  119.54  3.000
 BP7  OA3  CA3  CA2  118.88  3.000
 BP7  HA3  OA3  CA3  110.62  3.000
 BP7  CA5  CA4  OA4  124.29  3.000
 BP7  CA5  CA4  CA3  119.40  3.000
 BP7  OA4  CA4  CA3  116.31  3.000
 BP7  HA4  OA4  CA4  110.91  3.000
 BP7  HA5  CA5  CA6  119.74  3.000
 BP7  HA5  CA5  CA4  119.63  3.000
 BP7  CA6  CA5  CA4  120.63  3.000
 BP7  HA6  CA6  CA5  118.91  3.000
 BP7  HA6  CA6  CA1  120.43  3.000
 BP7  CA5  CA6  CA1  120.64  3.000
 BP7  CB6  CB1  CB2  118.18  3.000
 BP7  CB6  CB1  CA1  120.96  3.000
 BP7  CB2  CB1  CA1  120.87  3.000
 BP7  HB2  CB2  CB3  119.29  3.000
 BP7  HB2  CB2  CB1  119.76  3.000
 BP7  CB3  CB2  CB1  120.94  3.000
 BP7  HB3  CB3  CB4  120.16  3.000
 BP7  HB3  CB3  CB2  119.55  3.000
 BP7  CB4  CB3  CB2  120.29  3.000
 BP7  HB4  CB4  CB5  120.30  3.000
 BP7  HB4  CB4  CB3  120.34  3.000
 BP7  CB5  CB4  CB3  119.36  3.000
 BP7  HB5  CB5  CB6  119.55  3.000
 BP7  HB5  CB5  CB4  120.14  3.000
 BP7  CB6  CB5  CB4  120.30  3.000
 BP7  HB6  CB6  CB5  119.20  3.000
 BP7  HB6  CB6  CB1  119.86  3.000
 BP7  CB5  CB6  CB1  120.93  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
 BP7  CONST_01  CA4  CA3  CA2  CA1    0.00  0.0  0
 BP7  CONST_02  CA4  CA5  CA6  CA1    0.00  0.0  0
 BP7  CONST_03  CB3  CB2  CB1  CA1  180.00  0.0  0
 BP7  CONST_04  CB5  CB6  CB1  CA1  180.00  0.0  0
 BP7  CONST_05  CA5  CA6  CA1  CA2    0.00  0.0  0
 BP7  CONST_08  CA5  CA4  CA3  CA2    0.00  0.0  0
 BP7  CONST_09  CA6  CA1  CA2  CA3    0.00  0.0  0
 BP7  CONST_10  CB1  CA1  CA2  CA3  180.00  0.0  0
 BP7  CONST_11  CA6  CA5  CA4  CA3    0.00  0.0  0
 BP7  CONST_12  CB1  CA1  CA6  CA5  180.00  0.0  0
 BP7  CONST_15  CB4  CB3  CB2  CB1    0.00  0.0  0
 BP7  CONST_16  CB4  CB5  CB6  CB1    0.00  0.0  0
 BP7  CONST_17  CB5  CB6  CB1  CB2    0.00  0.0  0
 BP7  CONST_18  CB5  CB4  CB3  CB2    0.00  0.0  0
 BP7  CONST_19  CB6  CB1  CB2  CB3    0.00  0.0  0
 BP7  CONST_20  CB6  CB5  CB4  CB3    0.00  0.0  0
 BP7  CONST_21  OA3  CA3  CA2  CA1  180.00  0.0  0
 BP7  CONST_22  OA4  CA4  CA3  CA2  180.00  0.0  0
 BP7  CONST_23  CA5  CA4  CA3  OA3  180.00  0.0  0
 BP7  CONST_24  CA6  CA5  CA4  OA4  180.00  0.0  0
 BP7  CONST_25  HA5  CA5  CA6  CA1  180.00  0.0  0
 BP7  CONST_26  HB2  CB2  CB1  CA1    0.00  0.0  0
 BP7  CONST_27  HB6  CB6  CB1  CA1    0.00  0.0  0
 BP7  CONST_28  HA6  CA6  CA1  CA2  180.00  0.0  0
 BP7  CONST_29  HA2  CA2  CA3  CA4  180.00  0.0  0
 BP7  CONST_30  HB3  CB3  CB2  CB1  180.00  0.0  0
 BP7  CONST_31  HB5  CB5  CB6  CB1  180.00  0.0  0
 BP7  CONST_32  HB4  CB4  CB3  CB2  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
 BP7  plan-1  CA1  0.020
 BP7  plan-1  CA2  0.020
 BP7  plan-1  CA3  0.020
 BP7  plan-1  OA3  0.020
 BP7  plan-1  CA4  0.020
 BP7  plan-1  OA4  0.020
 BP7  plan-1  CA5  0.020
 BP7  plan-1  CA6  0.020
 BP7  plan-1  CB1  0.020
 BP7  plan-1  HA2  0.020
 BP7  plan-1  HA5  0.020
 BP7  plan-1  HA6  0.020
 BP7  plan-2  CA1  0.020
 BP7  plan-2  CB1  0.020
 BP7  plan-2  CB2  0.020
 BP7  plan-2  CB3  0.020
 BP7  plan-2  CB4  0.020
 BP7  plan-2  CB5  0.020
 BP7  plan-2  CB6  0.020
 BP7  plan-2  HB2  0.020
 BP7  plan-2  HB3  0.020
 BP7  plan-2  HB4  0.020
 BP7  plan-2  HB5  0.020
 BP7  plan-2  HB6  0.020

