# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 05:06:44 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: biphenyl-2,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cccc(c2ccccc2)c1O
#
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
 BPY  BPY  'biphenyl-2,3-diol        '  ligand  24  14  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BPY
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
 BPY  CK1   C  CR16  0  -0.320  -1.7528  -0.3365   0.8195
 BPY  CK2   C  CR6   0  -0.021  -0.4546  -0.1206   0.3513
 BPY  CK3   C  CR6   0   0.197   0.5774   0.0450   1.2729
 BPY  CK4   C  CR6   0   0.307   0.3162  -0.0230   2.6481
 BPY  CK5   C  CR16  0  -0.354  -0.9761  -0.2531   3.0922
 BPY  CK6   C  CR16  0  -0.257  -2.0104  -0.4056   2.1768
 BPY  CK7   C  CR6   0   0.021  -0.1874  -0.0468  -1.1030
 BPY  CK8   C  CR16  0  -0.286  -0.8872   0.8623  -1.8977
 BPY  CK9   C  CR16  0  -0.239  -0.6615   0.9272  -3.2646
 BPY  CKA   C  CR16  0  -0.262   0.2713   0.0867  -3.8591
 BPY  CKB   C  CR16  0  -0.235   0.9709  -0.8237  -3.0794
 BPY  CKC   C  CR16  0  -0.311   0.7431  -0.8917  -1.7113
 BPY  OK1   O  OH1   0  -0.636   1.3017   0.1404   3.5557
 BPY  OK2   O  OH1   0  -0.634   1.8665   0.2910   0.9377
 BPY  HCK1  H  HCR6  0   0.253  -2.5545  -0.4653   0.1037
 BPY  HCK5  H  HCR6  0   0.264  -1.1664  -0.3056   4.1570
 BPY  HCK6  H  HCR6  0   0.254  -3.0170  -0.5851   2.5299
 BPY  HCK8  H  HCR6  0   0.256  -1.6086   1.5266  -1.4381
 BPY  HCK9  H  HCR6  0   0.260  -1.2109   1.6396  -3.8660
 BPY  HC10  H  HCR6  0   0.260   0.4497   0.1401  -4.9252
 BPY  HC11  H  HCR6  0   0.261   1.6920  -1.4891  -3.5363
 BPY  HC12  H  HCR6  0   0.268   1.2703  -1.6318  -1.1209
 BPY  H0K1  H  HOH1  0   0.472   2.1459   0.2881   3.1134
 BPY  HOK2  H  HOH1  0   0.482   1.9529   0.4929  -0.0020

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
 BPY  CK1  CK2   aromatic  1.397  0.020  1.397
 BPY  CK1  CK6   aromatic  1.383  0.020  1.383
 BPY  CK1  HCK1  single    0.930  0.020  1.080
 BPY  CK2  CK3   aromatic  1.393  0.020  1.393
 BPY  CK2  CK7   single    1.480  0.020  1.480
 BPY  CK3  CK4   aromatic  1.401  0.020  1.401
 BPY  CK3  OK2   single    1.355  0.020  1.355
 BPY  CK4  CK5   aromatic  1.386  0.020  1.386
 BPY  CK4  OK1   single    1.350  0.020  1.350
 BPY  CK5  CK6   aromatic  1.390  0.020  1.390
 BPY  CK5  HCK5  single    0.930  0.020  1.080
 BPY  CK6  HCK6  single    0.930  0.020  1.080
 BPY  CK7  CK8   aromatic  1.396  0.020  1.396
 BPY  CK7  CKC   aromatic  1.396  0.020  1.396
 BPY  CK8  CK9   aromatic  1.387  0.020  1.387
 BPY  CK8  HCK8  single    0.930  0.020  1.080
 BPY  CK9  CKA   aromatic  1.389  0.020  1.389
 BPY  CK9  HCK9  single    0.930  0.020  1.080
 BPY  CKA  CKB   aromatic  1.388  0.020  1.388
 BPY  CKA  HC10  single    0.930  0.020  1.080
 BPY  CKB  CKC   aromatic  1.389  0.020  1.389
 BPY  CKB  HC11  single    0.930  0.020  1.080
 BPY  CKC  HC12  single    0.930  0.020  1.080
 BPY  OK1  H0K1  single    0.850  0.020  0.980
 BPY  OK2  HOK2  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
 BPY  HCK1  CK1  CK6  120.33  3.000
 BPY  HCK1  CK1  CK2  119.02  3.000
 BPY  CK6   CK1  CK2  120.64  3.000
 BPY  CK7   CK2  CK3  120.67  3.000
 BPY  CK7   CK2  CK1  120.31  3.000
 BPY  CK3   CK2  CK1  119.01  3.000
 BPY  OK2   CK3  CK4  115.41  3.000
 BPY  OK2   CK3  CK2  124.24  3.000
 BPY  CK4   CK3  CK2  120.34  3.000
 BPY  OK1   CK4  CK5  119.04  3.000
 BPY  OK1   CK4  CK3  121.19  3.000
 BPY  CK5   CK4  CK3  119.76  3.000
 BPY  HCK5  CK5  CK6  120.77  3.000
 BPY  HCK5  CK5  CK4  119.15  3.000
 BPY  CK6   CK5  CK4  120.08  3.000
 BPY  HCK6  CK6  CK5  119.72  3.000
 BPY  HCK6  CK6  CK1  120.12  3.000
 BPY  CK5   CK6  CK1  120.15  3.000
 BPY  CKC   CK7  CK8  118.70  3.000
 BPY  CKC   CK7  CK2  121.20  3.000
 BPY  CK8   CK7  CK2  120.09  3.000
 BPY  HCK8  CK8  CK9  119.86  3.000
 BPY  HCK8  CK8  CK7  119.46  3.000
 BPY  CK9   CK8  CK7  120.67  3.000
 BPY  HCK9  CK9  CKA  120.08  3.000
 BPY  HCK9  CK9  CK8  119.73  3.000
 BPY  CKA   CK9  CK8  120.18  3.000
 BPY  HC10  CKA  CKB  120.18  3.000
 BPY  HC10  CKA  CK9  120.16  3.000
 BPY  CKB   CKA  CK9  119.66  3.000
 BPY  HC11  CKB  CKC  119.67  3.000
 BPY  HC11  CKB  CKA  120.13  3.000
 BPY  CKC   CKB  CKA  120.20  3.000
 BPY  HC12  CKC  CKB  119.37  3.000
 BPY  HC12  CKC  CK7  120.01  3.000
 BPY  CKB   CKC  CK7  120.59  3.000
 BPY  H0K1  OK1  CK4  110.44  3.000
 BPY  HOK2  OK2  CK3  111.36  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
 BPY  CONST_01  CK4   CK3  CK2  CK1    0.00  0.0  0
 BPY  CONST_04  CK4   CK5  CK6  CK1    0.00  0.0  0
 BPY  CONST_05  CK5   CK6  CK1  CK2    0.00  0.0  0
 BPY  CONST_06  CK5   CK4  CK3  CK2    0.00  0.0  0
 BPY  CONST_07  CK9   CK8  CK7  CK2  180.00  0.0  0
 BPY  CONST_08  CKB   CKC  CK7  CK2  180.00  0.0  0
 BPY  CONST_09  CK6   CK1  CK2  CK3    0.00  0.0  0
 BPY  CONST_12  CK6   CK5  CK4  CK3    0.00  0.0  0
 BPY  CONST_13  CK7   CK2  CK3  CK4  180.00  0.0  0
 BPY  CONST_14  CK7   CK2  CK1  CK6  180.00  0.0  0
 BPY  CONST_15  CKA   CK9  CK8  CK7    0.00  0.0  0
 BPY  CONST_16  CKA   CKB  CKC  CK7    0.00  0.0  0
 BPY  CONST_17  CKB   CKC  CK7  CK8    0.00  0.0  0
 BPY  CONST_18  CKB   CKA  CK9  CK8    0.00  0.0  0
 BPY  CONST_19  CKC   CK7  CK8  CK9    0.00  0.0  0
 BPY  CONST_20  CKC   CKB  CKA  CK9    0.00  0.0  0
 BPY  CONST_21  OK2   CK3  CK2  CK1  180.00  0.0  0
 BPY  CONST_22  OK1   CK4  CK3  CK2  180.00  0.0  0
 BPY  CONST_23  OK2   CK3  CK4  CK5  180.00  0.0  0
 BPY  CONST_24  OK1   CK4  CK5  CK6  180.00  0.0  0
 BPY  CONST_25  OK2   CK3  CK2  CK7    0.00  0.0  0
 BPY  CONST_26  HCK5  CK5  CK6  CK1  180.00  0.0  0
 BPY  CONST_27  HCK6  CK6  CK1  CK2  180.00  0.0  0
 BPY  CONST_28  HCK8  CK8  CK7  CK2    0.00  0.0  0
 BPY  CONST_29  HC12  CKC  CK7  CK2    0.00  0.0  0
 BPY  CONST_30  HCK1  CK1  CK2  CK3  180.00  0.0  0
 BPY  CONST_31  HCK9  CK9  CK8  CK7  180.00  0.0  0
 BPY  CONST_32  HC11  CKB  CKC  CK7  180.00  0.0  0
 BPY  CONST_33  HC10  CKA  CK9  CK8  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
 BPY  plan-1  CK1   0.020
 BPY  plan-1  CK2   0.020
 BPY  plan-1  CK3   0.020
 BPY  plan-1  CK4   0.020
 BPY  plan-1  CK5   0.020
 BPY  plan-1  CK6   0.020
 BPY  plan-1  CK7   0.020
 BPY  plan-1  OK1   0.020
 BPY  plan-1  OK2   0.020
 BPY  plan-1  HCK1  0.020
 BPY  plan-1  HCK5  0.020
 BPY  plan-1  HCK6  0.020
 BPY  plan-2  CK2   0.020
 BPY  plan-2  CK7   0.020
 BPY  plan-2  CK8   0.020
 BPY  plan-2  CK9   0.020
 BPY  plan-2  CKA   0.020
 BPY  plan-2  CKB   0.020
 BPY  plan-2  CKC   0.020
 BPY  plan-2  HCK8  0.020
 BPY  plan-2  HCK9  0.020
 BPY  plan-2  HC10  0.020
 BPY  plan-2  HC11  0.020
 BPY  plan-2  HC12  0.020

