# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 16:43:05 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: biphenyl-4,4'-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1)c2ccc(O)cc2
#
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
 4HB  4HB  'biphenyl-4,4'-diol       '  ligand  24  14  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4HB
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
 4HB  CA1  C  CR6   0   0.070   0.7342  -0.0522  -0.0718
 4HB  CA2  C  CR16  0  -0.301   1.4554  -1.1661   0.3641
 4HB  CA3  C  CR16  0  -0.323   2.8393  -1.1754   0.3805
 4HB  CA4  C  CR6   0   0.341   3.5492  -0.0539  -0.0430
 4HB  OA4  O  OH1   0  -0.632   4.8957  -0.1085  -0.0106
 4HB  CA5  C  CR16  0  -0.369   2.8491   1.0675  -0.4793
 4HB  CA6  C  CR16  0  -0.301   1.4631   1.0605  -0.4912
 4HB  CB1  C  CR6   0   0.069  -0.7409  -0.0544  -0.0878
 4HB  CB2  C  CR16  0  -0.301  -1.4721   1.0870   0.2409
 4HB  CB3  C  CR16  0  -0.369  -2.8582   1.0902   0.2285
 4HB  CB4  C  CR6   0   0.341  -3.5559  -0.0641  -0.1160
 4HB  CB5  C  CR16  0  -0.323  -2.8438  -1.2146  -0.4477
 4HB  CB6  C  CR16  0  -0.301  -1.4599  -1.2013  -0.4323
 4HB  OAM  O  OH1   0  -0.632  -4.9023  -0.1234  -0.1444
 4HB  HA2  H  HCR6  0   0.253   0.9278  -2.0432   0.7181
 4HB  HA6  H  HCR6  0   0.255   0.9446   1.9381  -0.8567
 4HB  HA3  H  HCR6  0   0.263   3.3728  -2.0498   0.7320
 4HB  HA4  H  HOH1  0   0.474   5.2738   0.7174  -0.3323
 4HB  HA5  H  HCR6  0   0.271   3.3827   1.9469  -0.8223
 4HB  HB2  H  HCR6  0   0.255  -0.9558   1.9925   0.5351
 4HB  HB6  H  HCR6  0   0.253  -0.9309  -2.1034  -0.7144
 4HB  HB3  H  HCR6  0   0.271  -3.3937   1.9930   0.5001
 4HB  HB5  H  HCR6  0   0.263  -3.3757  -2.1155  -0.7276
 4HB  HAM  H  HOH1  0   0.474  -5.2814   0.7216   0.1213

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
 4HB  CA1  CA2  aromatic  1.397  0.020  1.397
 4HB  CA1  CA6  aromatic  1.395  0.020  1.395
 4HB  CA1  CB1  single    1.475  0.020  1.475
 4HB  CA2  CA3  aromatic  1.384  0.020  1.384
 4HB  CA3  CA4  aromatic  1.393  0.020  1.393
 4HB  CA4  OA4  single    1.348  0.020  1.348
 4HB  CA4  CA5  aromatic  1.392  0.020  1.392
 4HB  CA5  CA6  aromatic  1.386  0.020  1.386
 4HB  CB1  CB2  aromatic  1.395  0.020  1.395
 4HB  CB1  CB6  aromatic  1.397  0.020  1.397
 4HB  CB2  CB3  aromatic  1.386  0.020  1.386
 4HB  CB3  CB4  aromatic  1.392  0.020  1.392
 4HB  CB4  CB5  aromatic  1.393  0.020  1.393
 4HB  CB4  OAM  single    1.348  0.020  1.348
 4HB  CB5  CB6  aromatic  1.384  0.020  1.384
 4HB  CA2  HA2  single    0.930  0.020  1.080
 4HB  CA6  HA6  single    0.930  0.020  1.080
 4HB  CA3  HA3  single    0.930  0.020  1.080
 4HB  OA4  HA4  single    0.850  0.020  0.980
 4HB  CA5  HA5  single    0.930  0.020  1.080
 4HB  CB2  HB2  single    0.930  0.020  1.080
 4HB  CB6  HB6  single    0.930  0.020  1.080
 4HB  CB3  HB3  single    0.930  0.020  1.080
 4HB  CB5  HB5  single    0.930  0.020  1.080
 4HB  OAM  HAM  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
 4HB  CB1  CA1  CA6  121.36  3.000
 4HB  CB1  CA1  CA2  121.24  3.000
 4HB  CA6  CA1  CA2  117.40  3.000
 4HB  HA2  CA2  CA3  118.54  3.000
 4HB  HA2  CA2  CA1  119.75  3.000
 4HB  CA3  CA2  CA1  121.69  3.000
 4HB  HA3  CA3  CA4  119.84  3.000
 4HB  HA3  CA3  CA2  120.12  3.000
 4HB  CA4  CA3  CA2  120.03  3.000
 4HB  CA5  CA4  OA4  122.86  3.000
 4HB  CA5  CA4  CA3  119.17  3.000
 4HB  OA4  CA4  CA3  117.97  3.000
 4HB  HA4  OA4  CA4  110.44  3.000
 4HB  HA5  CA5  CA6  119.57  3.000
 4HB  HA5  CA5  CA4  120.33  3.000
 4HB  CA6  CA5  CA4  120.10  3.000
 4HB  HA6  CA6  CA5  118.52  3.000
 4HB  HA6  CA6  CA1  119.86  3.000
 4HB  CA5  CA6  CA1  121.61  3.000
 4HB  CB6  CB1  CB2  117.40  3.000
 4HB  CB6  CB1  CA1  121.24  3.000
 4HB  CB2  CB1  CA1  121.36  3.000
 4HB  HB2  CB2  CB3  118.50  3.000
 4HB  HB2  CB2  CB1  119.89  3.000
 4HB  CB3  CB2  CB1  121.60  3.000
 4HB  HB3  CB3  CB4  120.32  3.000
 4HB  HB3  CB3  CB2  119.58  3.000
 4HB  CB4  CB3  CB2  120.10  3.000
 4HB  OAM  CB4  CB5  117.98  3.000
 4HB  OAM  CB4  CB3  122.84  3.000
 4HB  CB5  CB4  CB3  119.18  3.000
 4HB  HB5  CB5  CB6  120.13  3.000
 4HB  HB5  CB5  CB4  119.83  3.000
 4HB  CB6  CB5  CB4  120.04  3.000
 4HB  HB6  CB6  CB5  118.52  3.000
 4HB  HB6  CB6  CB1  119.78  3.000
 4HB  CB5  CB6  CB1  121.69  3.000
 4HB  HAM  OAM  CB4  110.40  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
 4HB  CONST_01  CA4  CA3  CA2  CA1    0.00  0.0  0
 4HB  CONST_02  CA4  CA5  CA6  CA1    0.00  0.0  0
 4HB  CONST_03  CB3  CB2  CB1  CA1  180.00  0.0  0
 4HB  CONST_04  CB5  CB6  CB1  CA1  180.00  0.0  0
 4HB  CONST_05  CA5  CA6  CA1  CA2    0.00  0.0  0
 4HB  CONST_08  CA5  CA4  CA3  CA2    0.00  0.0  0
 4HB  CONST_09  CA6  CA1  CA2  CA3    0.00  0.0  0
 4HB  CONST_10  CB1  CA1  CA2  CA3  180.00  0.0  0
 4HB  CONST_11  CA6  CA5  CA4  CA3    0.00  0.0  0
 4HB  CONST_12  CB1  CA1  CA6  CA5  180.00  0.0  0
 4HB  CONST_15  CB4  CB3  CB2  CB1    0.00  0.0  0
 4HB  CONST_16  CB4  CB5  CB6  CB1    0.00  0.0  0
 4HB  CONST_17  CB5  CB6  CB1  CB2    0.00  0.0  0
 4HB  CONST_18  CB5  CB4  CB3  CB2    0.00  0.0  0
 4HB  CONST_19  CB6  CB1  CB2  CB3    0.00  0.0  0
 4HB  CONST_20  CB6  CB5  CB4  CB3    0.00  0.0  0
 4HB  CONST_21  OA4  CA4  CA3  CA2  180.00  0.0  0
 4HB  CONST_22  CA6  CA5  CA4  OA4  180.00  0.0  0
 4HB  CONST_23  OAM  CB4  CB3  CB2  180.00  0.0  0
 4HB  CONST_24  OAM  CB4  CB5  CB6  180.00  0.0  0
 4HB  CONST_25  HA3  CA3  CA2  CA1  180.00  0.0  0
 4HB  CONST_26  HA5  CA5  CA6  CA1  180.00  0.0  0
 4HB  CONST_27  HB2  CB2  CB1  CA1    0.00  0.0  0
 4HB  CONST_28  HB6  CB6  CB1  CA1    0.00  0.0  0
 4HB  CONST_29  HA6  CA6  CA1  CA2  180.00  0.0  0
 4HB  CONST_30  HA2  CA2  CA3  CA4  180.00  0.0  0
 4HB  CONST_31  HB3  CB3  CB2  CB1  180.00  0.0  0
 4HB  CONST_32  HB5  CB5  CB6  CB1  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
 4HB  plan-1  CA1  0.020
 4HB  plan-1  CA2  0.020
 4HB  plan-1  CA3  0.020
 4HB  plan-1  CA4  0.020
 4HB  plan-1  OA4  0.020
 4HB  plan-1  CA5  0.020
 4HB  plan-1  CA6  0.020
 4HB  plan-1  CB1  0.020
 4HB  plan-1  HA2  0.020
 4HB  plan-1  HA6  0.020
 4HB  plan-1  HA3  0.020
 4HB  plan-1  HA5  0.020
 4HB  plan-2  CA1  0.020
 4HB  plan-2  CB1  0.020
 4HB  plan-2  CB2  0.020
 4HB  plan-2  CB3  0.020
 4HB  plan-2  CB4  0.020
 4HB  plan-2  CB5  0.020
 4HB  plan-2  CB6  0.020
 4HB  plan-2  OAM  0.020
 4HB  plan-2  HB2  0.020
 4HB  plan-2  HB6  0.020
 4HB  plan-2  HB3  0.020
 4HB  plan-2  HB5  0.020

