# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 22:41:03 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: 2,2',3,3',5,5',6,6'-octafluorobiphenyl-4,4'-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c(F)c(F)c(c(F)c1F)c2c(F)c(F)c(O)c(F)c2F
#
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
 64I  64I  2,2',3,3',5,5',6,6'-octafluorobiphenyl-4,4'-diol  ligand  24  22  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_64I
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
 64I  F15  F  F     0  -0.281  -0.7950   1.6637   1.5353
 64I  C8   C  CR6   0   0.468  -1.4458   0.8346   0.7259
 64I  C10  C  CR6   0   0.319  -2.8240   0.8710   0.6981
 64I  F14  F  F     0  -0.303  -3.4897   1.7299   1.4767
 64I  C12  C  CR6   0   0.098  -3.5473   0.0231  -0.1332
 64I  O13  O  OH1   0  -0.600  -4.8767   0.0080  -0.2086
 64I  C11  C  CR6   0   0.332  -2.8306  -0.8618  -0.9325
 64I  F17  F  F     0  -0.295  -3.4963  -1.6862  -1.7402
 64I  C9   C  CR6   0   0.462  -1.4528  -0.8891  -0.8954
 64I  F16  F  F     0  -0.281  -0.8047  -1.7470  -1.6770
 64I  C7   C  CR6   0  -0.409  -0.7298  -0.0442  -0.0685
 64I  C2   C  CR6   0  -0.409   0.7422  -0.0776  -0.0369
 64I  C4   C  CR6   0   0.468   1.4973   0.7533  -0.8464
 64I  F22  F  F     0  -0.281   0.8862   1.5981  -1.6705
 64I  C1   C  CR6   0   0.462   1.4259  -0.9407   0.8044
 64I  F18  F  F     0  -0.281   0.7387  -1.7549   1.5991
 64I  C3   C  CR6   0   0.332   2.8036  -0.9774   0.8409
 64I  F19  F  F     0  -0.295   3.4304  -1.8186   1.6622
 64I  C5   C  CR6   0   0.098   3.5598  -0.1415   0.0251
 64I  O20  O  OH1   0  -0.600   4.8872  -0.2188   0.0982
 64I  C6   C  CR6   0   0.319   2.8757   0.7257  -0.8193
 64I  F21  F  F     0  -0.303   3.5803   1.5394  -1.6122
 64I  H1   H  HOH1  0   0.492  -5.2736   0.6752   0.3655
 64I  H2   H  HOH1  0   0.492   5.3145   0.4079  -0.4996

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
 64I  O13  C12  single    1.332  0.020  1.332
 64I  F14  C10  single    1.337  0.020  1.337
 64I  C12  C10  aromatic  1.390  0.020  1.390
 64I  C12  C11  aromatic  1.391  0.020  1.391
 64I  C10  C8   aromatic  1.379  0.020  1.379
 64I  F17  C11  single    1.332  0.020  1.332
 64I  C11  C9   aromatic  1.379  0.020  1.379
 64I  F22  C4   single    1.329  0.020  1.329
 64I  C8   F15  single    1.329  0.020  1.329
 64I  C8   C7   aromatic  1.384  0.020  1.384
 64I  C9   C7   aromatic  1.386  0.020  1.386
 64I  C9   F16  single    1.329  0.020  1.329
 64I  C7   C2   single    1.473  0.020  1.473
 64I  C4   C2   aromatic  1.384  0.020  1.384
 64I  C4   C6   aromatic  1.379  0.020  1.379
 64I  F21  C6   single    1.337  0.020  1.337
 64I  C2   C1   aromatic  1.386  0.020  1.386
 64I  C6   C5   aromatic  1.390  0.020  1.390
 64I  C1   F18  single    1.329  0.020  1.329
 64I  C1   C3   aromatic  1.379  0.020  1.379
 64I  C5   C3   aromatic  1.391  0.020  1.391
 64I  C5   O20  single    1.332  0.020  1.332
 64I  C3   F19  single    1.332  0.020  1.332
 64I  O13  H1   single    0.850  0.020  0.980
 64I  O20  H2   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
 64I  C7   C8   C10  121.48  3.000
 64I  C7   C8   F15  119.50  3.000
 64I  C10  C8   F15  119.02  3.000
 64I  C12  C10  F14  118.75  3.000
 64I  C12  C10  C8   121.05  3.000
 64I  F14  C10  C8   120.20  3.000
 64I  C11  C12  O13  118.32  3.000
 64I  C11  C12  C10  117.61  3.000
 64I  O13  C12  C10  124.06  3.000
 64I  H1   O13  C12  111.64  3.000
 64I  C9   C11  F17  120.23  3.000
 64I  C9   C11  C12  120.79  3.000
 64I  F17  C11  C12  118.98  3.000
 64I  C7   C9   F16  119.34  3.000
 64I  F16  C9   C11  118.96  3.000
 64I  C7   C9   C11  121.70  3.000
 64I  C2   C7   C9   121.36  3.000
 64I  C2   C7   C8   121.27  3.000
 64I  C9   C7   C8   117.37  3.000
 64I  C1   C2   C4   117.37  3.000
 64I  C1   C2   C7   121.35  3.000
 64I  C4   C2   C7   121.27  3.000
 64I  C6   C4   F22  118.98  3.000
 64I  C6   C4   C2   121.46  3.000
 64I  F22  C4   C2   119.56  3.000
 64I  C3   C1   F18  118.99  3.000
 64I  C3   C1   C2   121.72  3.000
 64I  F18  C1   C2   119.30  3.000
 64I  C5   C3   F19  119.01  3.000
 64I  F19  C3   C1   120.22  3.000
 64I  C5   C3   C1   120.77  3.000
 64I  C6   C5   O20  124.06  3.000
 64I  O20  C5   C3   118.34  3.000
 64I  C6   C5   C3   117.60  3.000
 64I  H2   O20  C5   111.68  3.000
 64I  F21  C6   C5   118.72  3.000
 64I  C5   C6   C4   121.08  3.000
 64I  F21  C6   C4   120.20  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
 64I  CONST_01  C11  C12  C10  C8     0.00  0.0  0
 64I  CONST_02  C11  C9   C7   C8     0.00  0.0  0
 64I  CONST_05  C9   C11  C12  C10    0.00  0.0  0
 64I  CONST_06  C9   C7   C8   C10    0.00  0.0  0
 64I  CONST_07  C2   C7   C8   C10  180.00  0.0  0
 64I  CONST_08  C7   C8   C10  C12    0.00  0.0  0
 64I  CONST_09  C7   C9   C11  C12    0.00  0.0  0
 64I  CONST_10  C2   C7   C9   C11  180.00  0.0  0
 64I  CONST_13  C6   C4   C2   C7   180.00  0.0  0
 64I  CONST_14  C3   C1   C2   C7   180.00  0.0  0
 64I  CONST_15  C5   C6   C4   C2     0.00  0.0  0
 64I  CONST_16  C5   C3   C1   C2     0.00  0.0  0
 64I  CONST_17  C3   C1   C2   C4     0.00  0.0  0
 64I  CONST_18  C3   C5   C6   C4     0.00  0.0  0
 64I  CONST_19  C6   C4   C2   C1     0.00  0.0  0
 64I  CONST_20  C6   C5   C3   C1     0.00  0.0  0
 64I  CONST_21  C12  C10  C8   F15  180.00  0.0  0
 64I  CONST_22  C9   C7   C8   F15  180.00  0.0  0
 64I  CONST_23  C2   C7   C8   F15    0.00  0.0  0
 64I  CONST_24  O13  C12  C10  C8   180.00  0.0  0
 64I  CONST_25  F16  C9   C7   C8   180.00  0.0  0
 64I  CONST_26  F17  C11  C12  C10  180.00  0.0  0
 64I  CONST_27  C11  C12  C10  F14  180.00  0.0  0
 64I  CONST_28  C7   C8   C10  F14  180.00  0.0  0
 64I  CONST_29  F16  C9   C11  C12  180.00  0.0  0
 64I  CONST_30  C9   C11  C12  O13  180.00  0.0  0
 64I  CONST_31  C7   C9   C11  F17  180.00  0.0  0
 64I  CONST_32  C2   C7   C9   F16    0.00  0.0  0
 64I  CONST_33  F22  C4   C2   C7     0.00  0.0  0
 64I  CONST_34  F18  C1   C2   C7     0.00  0.0  0
 64I  CONST_35  F21  C6   C4   C2   180.00  0.0  0
 64I  CONST_36  F19  C3   C1   C2   180.00  0.0  0
 64I  CONST_37  F18  C1   C2   C4   180.00  0.0  0
 64I  CONST_38  O20  C5   C6   C4   180.00  0.0  0
 64I  CONST_39  C1   C2   C4   F22  180.00  0.0  0
 64I  CONST_40  C5   C6   C4   F22  180.00  0.0  0
 64I  CONST_41  O20  C5   C3   C1   180.00  0.0  0
 64I  CONST_42  C5   C3   C1   F18  180.00  0.0  0
 64I  CONST_43  F21  C6   C5   C3   180.00  0.0  0
 64I  CONST_44  C6   C5   C3   F19  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
 64I  plan-1  F15  0.020
 64I  plan-1  C8   0.020
 64I  plan-1  C10  0.020
 64I  plan-1  F14  0.020
 64I  plan-1  C12  0.020
 64I  plan-1  O13  0.020
 64I  plan-1  C11  0.020
 64I  plan-1  F17  0.020
 64I  plan-1  C9   0.020
 64I  plan-1  F16  0.020
 64I  plan-1  C7   0.020
 64I  plan-1  C2   0.020
 64I  plan-2  C7   0.020
 64I  plan-2  C2   0.020
 64I  plan-2  C4   0.020
 64I  plan-2  F22  0.020
 64I  plan-2  C1   0.020
 64I  plan-2  F18  0.020
 64I  plan-2  C3   0.020
 64I  plan-2  F19  0.020
 64I  plan-2  C5   0.020
 64I  plan-2  O20  0.020
 64I  plan-2  C6   0.020
 64I  plan-2  F21  0.020

