# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 13:30:18 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: 3,5-dibromobiphenyl-4-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c(Br)cc(cc1Br)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
 LJ3  LJ3  '3,5-dibromobiphenyl-4-ol '  ligand  23  15  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_LJ3
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
 LJ3  CAI   C   CR16  0  -0.278   0.6377  -1.1919   0.3924
 LJ3  CAL   C   CR6   0  -0.205  -0.7437  -1.2061   0.4222
 LJ3  BRAB  BR  BR    0  -0.010  -1.6457  -2.7862   0.9008
 LJ3  CAK   C   CR6   0   0.443  -1.5028  -0.0729   0.1150
 LJ3  OAA   O   OH1   0  -0.588  -2.8300  -0.1715   0.1697
 LJ3  CAM   C   CR6   0  -0.218  -0.7932   1.0818  -0.2265
 LJ3  BRAC  BR  BR    0  -0.012  -1.7462   2.6496  -0.6690
 LJ3  CAJ   C   CR16  0  -0.286   0.5906   1.1063  -0.2620
 LJ3  CAO   C   CR6   0   0.076   1.3286  -0.0316   0.0478
 LJ3  CAN   C   CR6   0   0.090   2.8040  -0.0110   0.0110
 LJ3  CAG   C   CR16  0  -0.310   3.5128   1.1127   0.4384
 LJ3  CAE   C   CR16  0  -0.240   4.8992   1.1325   0.4014
 LJ3  CAD   C   CR16  0  -0.264   5.6026   0.0278  -0.0607
 LJ3  CAF   C   CR16  0  -0.240   4.9074  -1.0962  -0.4868
 LJ3  CAH   C   CR16  0  -0.310   3.5208  -1.1150  -0.4525
 LJ3  HAI   H   HCR6  0   0.285   1.1861  -2.0863   0.6577
 LJ3  HOAA  H   HOH1  0   0.484  -3.2714   0.6513  -0.0779
 LJ3  HAJ   H   HCR6  0   0.287   1.0997   2.0157  -0.5534
 LJ3  HAG   H   HCR6  0   0.257   2.9807   1.9737   0.8234
 LJ3  HAE   H   HCR6  0   0.260   5.4297   2.0111   0.7444
 LJ3  HAD   H   HCR6  0   0.259   6.6843   0.0429  -0.0887
 LJ3  HAF   H   HCR6  0   0.260   5.4437  -1.9604  -0.8565
 LJ3  HAH   H   HCR6  0   0.258   2.9937  -1.9904  -0.8112

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
 LJ3  CAI  CAL   aromatic  1.382  0.020  1.382
 LJ3  CAI  CAO   aromatic  1.394  0.020  1.394
 LJ3  CAL  BRAB  single    1.881  0.020  1.881
 LJ3  CAL  CAK   aromatic  1.398  0.020  1.398
 LJ3  CAK  OAA   single    1.332  0.020  1.332
 LJ3  CAK  CAM   aromatic  1.398  0.020  1.398
 LJ3  CAM  BRAC  single    1.887  0.020  1.887
 LJ3  CAM  CAJ   aromatic  1.384  0.020  1.384
 LJ3  CAJ  CAO   aromatic  1.391  0.020  1.391
 LJ3  CAO  CAN   single    1.476  0.020  1.476
 LJ3  CAN  CAG   aromatic  1.396  0.020  1.396
 LJ3  CAN  CAH   aromatic  1.396  0.020  1.396
 LJ3  CAG  CAE   aromatic  1.387  0.020  1.387
 LJ3  CAE  CAD   aromatic  1.389  0.020  1.389
 LJ3  CAD  CAF   aromatic  1.389  0.020  1.389
 LJ3  CAF  CAH   aromatic  1.387  0.020  1.387
 LJ3  CAI  HAI   single    0.930  0.020  1.080
 LJ3  OAA  HOAA  single    0.850  0.020  0.980
 LJ3  CAJ  HAJ   single    0.930  0.020  1.080
 LJ3  CAG  HAG   single    0.930  0.020  1.080
 LJ3  CAE  HAE   single    0.930  0.020  1.080
 LJ3  CAD  HAD   single    0.930  0.020  1.080
 LJ3  CAF  HAF   single    0.930  0.020  1.080
 LJ3  CAH  HAH   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
 LJ3  HAI   CAI  CAO   119.83  3.000
 LJ3  HAI   CAI  CAL   119.53  3.000
 LJ3  CAO   CAI  CAL   120.63  3.000
 LJ3  CAK   CAL  BRAB  118.45  3.000
 LJ3  CAK   CAL  CAI   121.99  3.000
 LJ3  BRAB  CAL  CAI   119.56  3.000
 LJ3  CAM   CAK  OAA   125.25  3.000
 LJ3  CAM   CAK  CAL   116.59  3.000
 LJ3  OAA   CAK  CAL   118.16  3.000
 LJ3  HOAA  OAA  CAK   112.44  3.000
 LJ3  CAJ   CAM  BRAC  118.95  3.000
 LJ3  CAJ   CAM  CAK   121.90  3.000
 LJ3  BRAC  CAM  CAK   119.15  3.000
 LJ3  HAJ   CAJ  CAO   119.85  3.000
 LJ3  HAJ   CAJ  CAM   119.47  3.000
 LJ3  CAO   CAJ  CAM   120.66  3.000
 LJ3  CAN   CAO  CAJ   120.88  3.000
 LJ3  CAN   CAO  CAI   120.88  3.000
 LJ3  CAJ   CAO  CAI   118.23  3.000
 LJ3  CAH   CAN  CAG   118.55  3.000
 LJ3  CAH   CAN  CAO   120.71  3.000
 LJ3  CAG   CAN  CAO   120.75  3.000
 LJ3  HAG   CAG  CAE   119.30  3.000
 LJ3  HAG   CAG  CAN   119.97  3.000
 LJ3  CAE   CAG  CAN   120.72  3.000
 LJ3  HAE   CAE  CAD   120.20  3.000
 LJ3  HAE   CAE  CAG   119.54  3.000
 LJ3  CAD   CAE  CAG   120.26  3.000
 LJ3  HAD   CAD  CAF   120.25  3.000
 LJ3  HAD   CAD  CAE   120.26  3.000
 LJ3  CAF   CAD  CAE   119.49  3.000
 LJ3  HAF   CAF  CAH   119.54  3.000
 LJ3  HAF   CAF  CAD   120.20  3.000
 LJ3  CAH   CAF  CAD   120.26  3.000
 LJ3  HAH   CAH  CAF   119.30  3.000
 LJ3  HAH   CAH  CAN   119.96  3.000
 LJ3  CAF   CAH  CAN   120.72  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
 LJ3  CONST_01  CAM   CAK  CAL  CAI     0.00  0.0  0
 LJ3  CONST_02  CAM   CAJ  CAO  CAI     0.00  0.0  0
 LJ3  CONST_05  CAJ   CAO  CAI  CAL     0.00  0.0  0
 LJ3  CONST_06  CAN   CAO  CAI  CAL   180.00  0.0  0
 LJ3  CONST_07  CAJ   CAM  CAK  CAL     0.00  0.0  0
 LJ3  CONST_08  CAO   CAI  CAL  CAK     0.00  0.0  0
 LJ3  CONST_09  CAO   CAJ  CAM  CAK     0.00  0.0  0
 LJ3  CONST_10  CAN   CAO  CAJ  CAM   180.00  0.0  0
 LJ3  CONST_13  CAE   CAG  CAN  CAO   180.00  0.0  0
 LJ3  CONST_14  CAF   CAH  CAN  CAO   180.00  0.0  0
 LJ3  CONST_15  CAD   CAE  CAG  CAN     0.00  0.0  0
 LJ3  CONST_16  CAD   CAF  CAH  CAN     0.00  0.0  0
 LJ3  CONST_17  CAF   CAH  CAN  CAG     0.00  0.0  0
 LJ3  CONST_18  CAF   CAD  CAE  CAG     0.00  0.0  0
 LJ3  CONST_19  CAH   CAN  CAG  CAE     0.00  0.0  0
 LJ3  CONST_20  CAH   CAF  CAD  CAE     0.00  0.0  0
 LJ3  CONST_21  OAA   CAK  CAL  CAI   180.00  0.0  0
 LJ3  CONST_22  BRAC  CAM  CAK  CAL   180.00  0.0  0
 LJ3  CONST_23  CAO   CAI  CAL  BRAB  180.00  0.0  0
 LJ3  CONST_24  CAM   CAK  CAL  BRAB  180.00  0.0  0
 LJ3  CONST_25  CAJ   CAM  CAK  OAA   180.00  0.0  0
 LJ3  CONST_26  CAO   CAJ  CAM  BRAC  180.00  0.0  0
 LJ3  CONST_27  HAJ   CAJ  CAO  CAI   180.00  0.0  0
 LJ3  CONST_28  HAI   CAI  CAL  CAK   180.00  0.0  0
 LJ3  CONST_29  HAG   CAG  CAN  CAO     0.00  0.0  0
 LJ3  CONST_30  HAH   CAH  CAN  CAO     0.00  0.0  0
 LJ3  CONST_31  HAE   CAE  CAG  CAN   180.00  0.0  0
 LJ3  CONST_32  HAF   CAF  CAH  CAN   180.00  0.0  0
 LJ3  CONST_33  HAD   CAD  CAE  CAG   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
 LJ3  plan-1  CAI   0.020
 LJ3  plan-1  CAL   0.020
 LJ3  plan-1  BRAB  0.020
 LJ3  plan-1  CAK   0.020
 LJ3  plan-1  OAA   0.020
 LJ3  plan-1  CAM   0.020
 LJ3  plan-1  BRAC  0.020
 LJ3  plan-1  CAJ   0.020
 LJ3  plan-1  CAO   0.020
 LJ3  plan-1  CAN   0.020
 LJ3  plan-1  HAI   0.020
 LJ3  plan-1  HAJ   0.020
 LJ3  plan-2  CAO   0.020
 LJ3  plan-2  CAN   0.020
 LJ3  plan-2  CAG   0.020
 LJ3  plan-2  CAE   0.020
 LJ3  plan-2  CAD   0.020
 LJ3  plan-2  CAF   0.020
 LJ3  plan-2  CAH   0.020
 LJ3  plan-2  HAG   0.020
 LJ3  plan-2  HAE   0.020
 LJ3  plan-2  HAD   0.020
 LJ3  plan-2  HAF   0.020
 LJ3  plan-2  HAH   0.020

