# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 07:33:36 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: biphenyl-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccccc1c2ccccc2
#
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
 CH9  CH9  'biphenyl-2-ol            '  ligand  23  13  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CH9
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
 CH9  CAH  C  CR16  0  -0.285  -1.5149  -1.0693  -0.7532
 CH9  CAC  C  CR16  0  -0.239  -2.9017  -1.0315  -0.7623
 CH9  CAB  C  CR16  0  -0.262  -3.5791  -0.0746  -0.0171
 CH9  CAD  C  CR16  0  -0.236  -2.8612   0.8392   0.7422
 CH9  CAI  C  CR16  0  -0.314  -1.4734   0.7996   0.7548
 CH9  CAL  C  CR6   0   0.020  -0.7822  -0.1550   0.0049
 CH9  CAM  C  CR6   0  -0.044   0.6971  -0.2172   0.0249
 CH9  CAJ  C  CR16  0  -0.285   1.3460  -1.3893   0.4109
 CH9  CAF  C  CR16  0  -0.271   2.7286  -1.4785   0.4400
 CH9  CAE  C  CR16  0  -0.251   3.4865  -0.3739   0.0712
 CH9  CAG  C  CR16  0  -0.333   2.8662   0.7979  -0.3284
 CH9  CAK  C  CR6   0   0.310   1.4760   0.8829  -0.3573
 CH9  OAA  O  OH1   0  -0.621   0.9413   2.0470  -0.7800
 CH9  HAH  H  HCR6  0   0.256  -0.9932  -1.8119  -1.3445
 CH9  HAC  H  HCR6  0   0.260  -3.4540  -1.7486  -1.3556
 CH9  HAB  H  HCR6  0   0.260  -4.6608  -0.0430  -0.0251
 CH9  HAD  H  HCR6  0   0.261  -3.3829   1.5822   1.3314
 CH9  HAI  H  HCR6  0   0.270  -0.9274   1.4982   1.3782
 CH9  HAJ  H  HCR6  0   0.256   0.7471  -2.2412   0.7091
 CH9  HAF  H  HCR6  0   0.253   3.2075  -2.3962   0.7532
 CH9  HAE  H  HCR6  0   0.258   4.5675  -0.4223   0.0888
 CH9  HAG  H  HCR6  0   0.263   3.4543   1.6561  -0.6301
 CH9  HAA  H  HOH1  0   0.474  -0.0184   1.9770  -0.8546

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
 CH9  CAH  CAC  aromatic  1.387  0.020  1.387
 CH9  CAH  CAL  aromatic  1.396  0.020  1.396
 CH9  CAH  HAH  single    0.930  0.020  1.080
 CH9  CAC  CAB  aromatic  1.389  0.020  1.389
 CH9  CAC  HAC  single    0.930  0.020  1.080
 CH9  CAB  CAD  aromatic  1.388  0.020  1.388
 CH9  CAB  HAB  single    0.930  0.020  1.080
 CH9  CAD  CAI  aromatic  1.388  0.020  1.388
 CH9  CAD  HAD  single    0.930  0.020  1.080
 CH9  CAI  CAL  aromatic  1.397  0.020  1.397
 CH9  CAI  HAI  single    0.930  0.020  1.080
 CH9  CAL  CAM  single    1.481  0.020  1.481
 CH9  CAM  CAJ  aromatic  1.394  0.020  1.394
 CH9  CAM  CAK  aromatic  1.401  0.020  1.401
 CH9  CAJ  CAF  aromatic  1.386  0.020  1.386
 CH9  CAJ  HAJ  single    0.930  0.020  1.080
 CH9  CAF  CAE  aromatic  1.389  0.020  1.389
 CH9  CAF  HAF  single    0.930  0.020  1.080
 CH9  CAE  CAG  aromatic  1.385  0.020  1.385
 CH9  CAE  HAE  single    0.930  0.020  1.080
 CH9  CAG  CAK  aromatic  1.393  0.020  1.393
 CH9  CAG  HAG  single    0.930  0.020  1.080
 CH9  CAK  OAA  single    1.349  0.020  1.349
 CH9  OAA  HAA  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
 CH9  HAH  CAH  CAL  119.53  3.000
 CH9  HAH  CAH  CAC  119.77  3.000
 CH9  CAL  CAH  CAC  120.70  3.000
 CH9  HAC  CAC  CAB  120.11  3.000
 CH9  HAC  CAC  CAH  119.71  3.000
 CH9  CAB  CAC  CAH  120.18  3.000
 CH9  HAB  CAB  CAD  120.11  3.000
 CH9  HAB  CAB  CAC  120.24  3.000
 CH9  CAD  CAB  CAC  119.65  3.000
 CH9  HAD  CAD  CAI  119.77  3.000
 CH9  HAD  CAD  CAB  120.03  3.000
 CH9  CAI  CAD  CAB  120.20  3.000
 CH9  HAI  CAI  CAL  120.00  3.000
 CH9  HAI  CAI  CAD  119.36  3.000
 CH9  CAL  CAI  CAD  120.61  3.000
 CH9  CAM  CAL  CAI  121.05  3.000
 CH9  CAM  CAL  CAH  120.29  3.000
 CH9  CAI  CAL  CAH  118.66  3.000
 CH9  CAK  CAM  CAJ  118.48  3.000
 CH9  CAK  CAM  CAL  121.25  3.000
 CH9  CAJ  CAM  CAL  120.27  3.000
 CH9  HAJ  CAJ  CAF  119.69  3.000
 CH9  HAJ  CAJ  CAM  118.68  3.000
 CH9  CAF  CAJ  CAM  121.62  3.000
 CH9  HAF  CAF  CAE  120.66  3.000
 CH9  HAF  CAF  CAJ  120.16  3.000
 CH9  CAE  CAF  CAJ  119.17  3.000
 CH9  HAE  CAE  CAG  119.34  3.000
 CH9  HAE  CAE  CAF  120.33  3.000
 CH9  CAG  CAE  CAF  120.33  3.000
 CH9  HAG  CAG  CAK  119.19  3.000
 CH9  HAG  CAG  CAE  120.51  3.000
 CH9  CAK  CAG  CAE  120.30  3.000
 CH9  OAA  CAK  CAG  117.04  3.000
 CH9  OAA  CAK  CAM  122.87  3.000
 CH9  CAG  CAK  CAM  120.08  3.000
 CH9  HAA  OAA  CAK  110.84  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
 CH9  CONST_01  CAD  CAB  CAC  CAH    0.00  0.0  0
 CH9  CONST_02  CAD  CAI  CAL  CAH    0.00  0.0  0
 CH9  CONST_05  CAI  CAL  CAH  CAC    0.00  0.0  0
 CH9  CONST_06  CAM  CAL  CAH  CAC  180.00  0.0  0
 CH9  CONST_07  CAI  CAD  CAB  CAC    0.00  0.0  0
 CH9  CONST_08  CAL  CAH  CAC  CAB    0.00  0.0  0
 CH9  CONST_09  CAL  CAI  CAD  CAB    0.00  0.0  0
 CH9  CONST_10  CAM  CAL  CAI  CAD  180.00  0.0  0
 CH9  CONST_13  CAF  CAJ  CAM  CAL  180.00  0.0  0
 CH9  CONST_14  CAG  CAK  CAM  CAL  180.00  0.0  0
 CH9  CONST_15  CAE  CAF  CAJ  CAM    0.00  0.0  0
 CH9  CONST_16  CAE  CAG  CAK  CAM    0.00  0.0  0
 CH9  CONST_17  CAG  CAK  CAM  CAJ    0.00  0.0  0
 CH9  CONST_18  CAG  CAE  CAF  CAJ    0.00  0.0  0
 CH9  CONST_19  CAK  CAM  CAJ  CAF    0.00  0.0  0
 CH9  CONST_20  CAK  CAG  CAE  CAF    0.00  0.0  0
 CH9  CONST_21  OAA  CAK  CAM  CAL    0.00  0.0  0
 CH9  CONST_22  OAA  CAK  CAM  CAJ  180.00  0.0  0
 CH9  CONST_23  OAA  CAK  CAG  CAE  180.00  0.0  0
 CH9  CONST_24  HAB  CAB  CAC  CAH  180.00  0.0  0
 CH9  CONST_25  HAI  CAI  CAL  CAH  180.00  0.0  0
 CH9  CONST_26  HAD  CAD  CAB  CAC  180.00  0.0  0
 CH9  CONST_27  HAH  CAH  CAC  CAB  180.00  0.0  0
 CH9  CONST_28  HAC  CAC  CAB  CAD  180.00  0.0  0
 CH9  CONST_29  HAJ  CAJ  CAM  CAL    0.00  0.0  0
 CH9  CONST_30  HAF  CAF  CAJ  CAM  180.00  0.0  0
 CH9  CONST_31  HAG  CAG  CAK  CAM  180.00  0.0  0
 CH9  CONST_32  HAE  CAE  CAF  CAJ  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
 CH9  plan-1  CAH  0.020
 CH9  plan-1  CAC  0.020
 CH9  plan-1  CAB  0.020
 CH9  plan-1  CAD  0.020
 CH9  plan-1  CAI  0.020
 CH9  plan-1  CAL  0.020
 CH9  plan-1  CAM  0.020
 CH9  plan-1  HAH  0.020
 CH9  plan-1  HAC  0.020
 CH9  plan-1  HAB  0.020
 CH9  plan-1  HAD  0.020
 CH9  plan-1  HAI  0.020
 CH9  plan-2  CAL  0.020
 CH9  plan-2  CAM  0.020
 CH9  plan-2  CAJ  0.020
 CH9  plan-2  CAF  0.020
 CH9  plan-2  CAE  0.020
 CH9  plan-2  CAG  0.020
 CH9  plan-2  CAK  0.020
 CH9  plan-2  OAA  0.020
 CH9  plan-2  HAJ  0.020
 CH9  plan-2  HAF  0.020
 CH9  plan-2  HAE  0.020
 CH9  plan-2  HAG  0.020

