# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 10:04:09 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: 3',5'-difluorobiphenyl-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(cc1)c2cc(F)cc(F)c2
#
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
 FBC  FBC  '3',5'-difluorobiphenyl-4-carboxylic acid'  ligand  24  17  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_FBC
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
 FBC  FL1  F  F      0  -0.309  -3.9852   2.3333   0.3986
 FBC  C1   C  CR6    0   0.569  -3.3226   1.1861   0.2031
 FBC  C6   C  CR16   0  -0.572  -4.0573   0.0318   0.0122
 FBC  C5   C  CR6    0   0.569  -3.3368  -1.1322  -0.1749
 FBC  FL2  F  F      0  -0.309  -4.0132  -2.2708  -0.3731
 FBC  C4   C  CR16   0  -0.493  -1.9575  -1.1708  -0.1773
 FBC  C2   C  CR16   0  -0.492  -1.9429   1.2067   0.2121
 FBC  C3   C  CR6    0   0.128  -1.2457   0.0135   0.0190
 FBC  C12  C  CR6    0   0.078   0.2300   0.0045   0.0215
 FBC  C7   C  CR16   0  -0.295   0.9395  -1.0727   0.5539
 FBC  C8   C  CR16   0  -0.275   2.3250  -1.0771   0.5568
 FBC  C11  C  CR16   0  -0.295   0.9540   1.0732  -0.5086
 FBC  C10  C  CR16   0  -0.275   2.3393   1.0598  -0.5085
 FBC  C9   C  CR6    0  -0.106   3.0488  -0.0133   0.0243
 FBC  C    C  C      0   0.397   4.5726  -0.0225   0.0240
 FBC  OC3  O  O      0  -0.592   5.1233  -1.0111   0.5448
 FBC  OC1  O  OC    -1  -0.591   5.1345   0.9596  -0.4971
 FBC  H6   H  HCR6   0   0.304  -5.1393   0.0389   0.0101
 FBC  H4   H  HCR6   0   0.281  -1.4469  -2.1086  -0.3533
 FBC  H2   H  HCR6   0   0.281  -1.4209   2.1374   0.3915
 FBC  H7   H  HCR6   0   0.251   0.4060  -1.9070   0.9923
 FBC  H8   H  HCR6   0   0.246   2.8532  -1.9186   0.9845
 FBC  H11  H  HCR6   0   0.252   0.4324   1.9149  -0.9473
 FBC  H10  H  HCR6   0   0.246   2.8792   1.8946  -0.9347

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
 FBC  FL1  C1   single    1.339  0.020  1.339
 FBC  C1   C6   aromatic  1.382  0.020  1.382
 FBC  C1   C2   aromatic  1.380  0.020  1.380
 FBC  C6   C5   aromatic  1.382  0.020  1.382
 FBC  C6   H6   single    0.930  0.020  1.080
 FBC  C5   FL2  single    1.339  0.020  1.339
 FBC  C5   C4   aromatic  1.380  0.020  1.380
 FBC  C4   C3   aromatic  1.396  0.020  1.396
 FBC  C4   H4   single    0.930  0.020  1.080
 FBC  C2   C3   aromatic  1.395  0.020  1.395
 FBC  C2   H2   single    0.930  0.020  1.080
 FBC  C3   C12  single    1.476  0.020  1.476
 FBC  C12  C7   aromatic  1.395  0.020  1.395
 FBC  C12  C11  aromatic  1.395  0.020  1.395
 FBC  C7   C8   aromatic  1.386  0.020  1.386
 FBC  C7   H7   single    0.930  0.020  1.080
 FBC  C8   C9   aromatic  1.393  0.020  1.393
 FBC  C8   H8   single    0.930  0.020  1.080
 FBC  C11  C10  aromatic  1.385  0.020  1.385
 FBC  C11  H11  single    0.930  0.020  1.080
 FBC  C10  C9   aromatic  1.392  0.020  1.392
 FBC  C10  H10  single    0.930  0.020  1.080
 FBC  C9   C    single    1.524  0.020  1.524
 FBC  C    OC3  deloc     1.246  0.020  1.246
 FBC  C    OC1  deloc     1.246  0.020  1.246

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
 FBC  C2   C1   C6   123.03  3.000
 FBC  C2   C1   FL1  118.75  3.000
 FBC  C6   C1   FL1  118.21  3.000
 FBC  H6   C6   C5   121.79  3.000
 FBC  H6   C6   C1   121.77  3.000
 FBC  C5   C6   C1   116.44  3.000
 FBC  C4   C5   FL2  118.74  3.000
 FBC  C4   C5   C6   123.03  3.000
 FBC  FL2  C5   C6   118.23  3.000
 FBC  H4   C4   C3   121.17  3.000
 FBC  H4   C4   C5   119.75  3.000
 FBC  C3   C4   C5   119.07  3.000
 FBC  H2   C2   C3   121.15  3.000
 FBC  H2   C2   C1   119.76  3.000
 FBC  C3   C2   C1   119.07  3.000
 FBC  C12  C3   C2   120.31  3.000
 FBC  C12  C3   C4   120.34  3.000
 FBC  C2   C3   C4   119.35  3.000
 FBC  C11  C12  C7   118.19  3.000
 FBC  C11  C12  C3   120.90  3.000
 FBC  C7   C12  C3   120.91  3.000
 FBC  H7   C7   C8   119.29  3.000
 FBC  H7   C7   C12  119.92  3.000
 FBC  C8   C7   C12  120.78  3.000
 FBC  H8   C8   C9   119.46  3.000
 FBC  H8   C8   C7   119.45  3.000
 FBC  C9   C8   C7   121.10  3.000
 FBC  H11  C11  C10  119.28  3.000
 FBC  H11  C11  C12  119.95  3.000
 FBC  C10  C11  C12  120.75  3.000
 FBC  H10  C10  C9   119.42  3.000
 FBC  H10  C10  C11  119.45  3.000
 FBC  C9   C10  C11  121.13  3.000
 FBC  C    C9   C10  120.94  3.000
 FBC  C    C9   C8   121.01  3.000
 FBC  C10  C9   C8   118.05  3.000
 FBC  OC1  C    OC3  126.95  3.000
 FBC  OC1  C    C9   116.51  3.000
 FBC  OC3  C    C9   116.54  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
 FBC  CONST_01  C4   C5   C6   C1     0.00   0.0  0
 FBC  CONST_02  C4   C3   C2   C1     0.00   0.0  0
 FBC  CONST_03  C12  C3   C2   C1   180.00   0.0  0
 FBC  CONST_04  C3   C2   C1   C6     0.00   0.0  0
 FBC  CONST_05  C3   C4   C5   C6     0.00   0.0  0
 FBC  CONST_06  C2   C1   C6   C5     0.00   0.0  0
 FBC  CONST_07  C2   C3   C4   C5     0.00   0.0  0
 FBC  CONST_08  C12  C3   C4   C5   180.00   0.0  0
 FBC  CONST_13  C8   C7   C12  C3   180.00   0.0  0
 FBC  CONST_14  C10  C11  C12  C3   180.00   0.0  0
 FBC  CONST_15  C9   C8   C7   C12    0.00   0.0  0
 FBC  CONST_16  C9   C10  C11  C12    0.00   0.0  0
 FBC  CONST_17  C10  C11  C12  C7     0.00   0.0  0
 FBC  CONST_18  C10  C9   C8   C7     0.00   0.0  0
 FBC  CONST_19  C11  C12  C7   C8     0.00   0.0  0
 FBC  CONST_20  C11  C10  C9   C8     0.00   0.0  0
 FBC  CONST_21  C5   C6   C1   FL1  180.00   0.0  0
 FBC  CONST_22  C3   C2   C1   FL1  180.00   0.0  0
 FBC  CONST_23  FL2  C5   C6   C1   180.00   0.0  0
 FBC  CONST_24  C3   C4   C5   FL2  180.00   0.0  0
 FBC  CONST_25  C    C9   C8   C7   180.00   0.0  0
 FBC  CONST_26  C    C9   C10  C11  180.00   0.0  0
 FBC  CONST_27  H2   C2   C1   C6   180.00   0.0  0
 FBC  CONST_28  H4   C4   C5   C6   180.00   0.0  0
 FBC  CONST_29  H6   C6   C5   C4   180.00   0.0  0
 FBC  CONST_30  H7   C7   C12  C3     0.00   0.0  0
 FBC  CONST_31  H11  C11  C12  C3     0.00   0.0  0
 FBC  CONST_32  H8   C8   C7   C12  180.00   0.0  0
 FBC  CONST_33  H10  C10  C11  C12  180.00   0.0  0
 FBC  Var_01    OC3  C    C9   C8    -1.38  30.0  2

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
 FBC  plan-1  FL1  0.020
 FBC  plan-1  C1   0.020
 FBC  plan-1  C6   0.020
 FBC  plan-1  C5   0.020
 FBC  plan-1  FL2  0.020
 FBC  plan-1  C4   0.020
 FBC  plan-1  C2   0.020
 FBC  plan-1  C3   0.020
 FBC  plan-1  C12  0.020
 FBC  plan-1  H6   0.020
 FBC  plan-1  H4   0.020
 FBC  plan-1  H2   0.020
 FBC  plan-2  C3   0.020
 FBC  plan-2  C12  0.020
 FBC  plan-2  C7   0.020
 FBC  plan-2  C8   0.020
 FBC  plan-2  C11  0.020
 FBC  plan-2  C10  0.020
 FBC  plan-2  C9   0.020
 FBC  plan-2  C    0.020
 FBC  plan-2  H7   0.020
 FBC  plan-2  H8   0.020
 FBC  plan-2  H11  0.020
 FBC  plan-2  H10  0.020
 FBC  plan-3  C9   0.020
 FBC  plan-3  C    0.020
 FBC  plan-3  OC3  0.020
 FBC  plan-3  OC1  0.020

