# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 02:29:00 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: 4'-fluorobiphenyl-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(cc1)c2ccc(F)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
 4FC  4FC  '4'-fluorobiphenyl-4-carboxylic acid'  ligand  25  16  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4FC
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
 4FC  C1   C  CR16  0  -0.397  -3.5339   1.1178   0.4517
 4FC  C2   C  CR6   0   0.521  -4.2054   0.0012  -0.0078
 4FC  C3   C  CR16  0  -0.397  -3.5372  -1.1157  -0.4711
 4FC  C4   C  CR16  0  -0.288  -2.1514  -1.1078  -0.4696
 4FC  C5   C  CR6   0   0.077  -1.4344   0.0003  -0.0158
 4FC  C6   C  CR16  0  -0.288  -2.1482   1.1089   0.4421
 4FC  C7   C  CR16  0  -0.298   0.7567  -1.1626   0.2751
 4FC  C8   C  CR6   0   0.099   0.0403  -0.0002  -0.0187
 4FC  C9   C  CR16  0  -0.297   0.7557   1.1617  -0.3136
 4FC  C10  C  CR16  0  -0.243   2.1396   1.1673  -0.3110
 4FC  C11  C  CR6   0  -0.096   2.8459   0.0023  -0.0162
 4FC  C12  C  CR16  0  -0.240   2.1390  -1.1627   0.2741
 4FC  F1   F  F     0  -0.312  -5.5467   0.0016  -0.0036
 4FC  C13  C  C     0   0.531   4.3271  -0.0466  -0.0000
 4FC  O1   O  OH1   0  -0.593   4.8888   1.1311  -0.2346
 4FC  O2   O  O     0  -0.440   4.9639  -1.0524   0.2075
 4FC  HA1  H  HCR6  0   0.284  -4.0794   1.9769   0.8190
 4FC  HA2  H  HCR6  0   0.284  -4.0854  -1.9745  -0.8352
 4FC  HB1  H  HCR6  0   0.269  -1.6263  -1.9744  -0.8497
 4FC  HB2  H  HCR6  0   0.269  -1.6203   1.9748   0.8202
 4FC  HC1  H  HCR6  0   0.264   0.2285   2.0716  -0.5700
 4FC  HD2  H  HCR6  0   0.270   2.6574   2.0852  -0.5524
 4FC  HD1  H  HCR6  0   0.268   2.6702  -2.0740   0.5137
 4FC  HO1  H  HOH1  0   0.488   5.8534   1.0458  -0.2156
 4FC  HC2  H  HCR6  0   0.264   0.2306  -2.0734   0.5305

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
 4FC  C1   C2   aromatic  1.382  0.020  1.382
 4FC  C1   C6   aromatic  1.386  0.020  1.386
 4FC  C1   HA1  single    0.930  0.020  1.080
 4FC  C2   C3   aromatic  1.382  0.020  1.382
 4FC  C2   F1   single    1.341  0.020  1.341
 4FC  C3   C4   aromatic  1.386  0.020  1.386
 4FC  C3   HA2  single    0.930  0.020  1.080
 4FC  C4   C5   aromatic  1.396  0.020  1.396
 4FC  C4   HB1  single    0.930  0.020  1.080
 4FC  C5   C6   aromatic  1.396  0.020  1.396
 4FC  C5   C8   single    1.475  0.020  1.475
 4FC  C6   HB2  single    0.930  0.020  1.080
 4FC  C7   C8   aromatic  1.397  0.020  1.397
 4FC  C7   C12  aromatic  1.382  0.020  1.382
 4FC  C7   HC2  single    0.930  0.020  1.080
 4FC  C8   C9   aromatic  1.396  0.020  1.396
 4FC  C9   C10  aromatic  1.384  0.020  1.384
 4FC  C9   HC1  single    0.930  0.020  1.080
 4FC  C10  C11  aromatic  1.394  0.020  1.394
 4FC  C10  HD2  single    0.930  0.020  1.080
 4FC  C11  C12  aromatic  1.393  0.020  1.393
 4FC  C11  C13  single    1.482  0.020  1.482
 4FC  C12  HD1  single    0.930  0.020  1.080
 4FC  C13  O1   single    1.326  0.020  1.326
 4FC  C13  O2   double    1.208  0.020  1.208
 4FC  O1   HO1  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
 4FC  HA1  C1   C6   120.77  3.000
 4FC  HA1  C1   C2   120.64  3.000
 4FC  C6   C1   C2   118.59  3.000
 4FC  F1   C2   C3   119.01  3.000
 4FC  F1   C2   C1   119.00  3.000
 4FC  C3   C2   C1   122.00  3.000
 4FC  HA2  C3   C4   120.77  3.000
 4FC  HA2  C3   C2   120.63  3.000
 4FC  C4   C3   C2   118.60  3.000
 4FC  HB1  C4   C5   120.05  3.000
 4FC  HB1  C4   C3   118.70  3.000
 4FC  C5   C4   C3   121.24  3.000
 4FC  C8   C5   C6   120.82  3.000
 4FC  C8   C5   C4   120.85  3.000
 4FC  C6   C5   C4   118.33  3.000
 4FC  HB2  C6   C5   120.04  3.000
 4FC  HB2  C6   C1   118.70  3.000
 4FC  C5   C6   C1   121.25  3.000
 4FC  HC2  C7   C12  119.09  3.000
 4FC  HC2  C7   C8   120.04  3.000
 4FC  C12  C7   C8   120.85  3.000
 4FC  C9   C8   C7   118.31  3.000
 4FC  C9   C8   C5   120.84  3.000
 4FC  C7   C8   C5   120.85  3.000
 4FC  HC1  C9   C10  118.96  3.000
 4FC  HC1  C9   C8   120.00  3.000
 4FC  C10  C9   C8   121.03  3.000
 4FC  HD2  C10  C11  120.93  3.000
 4FC  HD2  C10  C9   118.82  3.000
 4FC  C11  C10  C9   120.25  3.000
 4FC  C13  C11  C12  118.50  3.000
 4FC  C13  C11  C10  122.44  3.000
 4FC  C12  C11  C10  119.06  3.000
 4FC  HD1  C12  C11  120.10  3.000
 4FC  HD1  C12  C7   119.40  3.000
 4FC  C11  C12  C7   120.49  3.000
 4FC  O2   C13  O1   123.13  3.000
 4FC  O2   C13  C11  123.78  3.000
 4FC  O1   C13  C11  113.09  3.000
 4FC  HO1  O1   C13  109.89  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
 4FC  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 4FC  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 4FC  CONST_03  C8   C5   C6   C1   180.00   0.0  0
 4FC  CONST_04  C5   C6   C1   C2     0.00   0.0  0
 4FC  CONST_05  C5   C4   C3   C2     0.00   0.0  0
 4FC  CONST_06  C6   C1   C2   C3     0.00   0.0  0
 4FC  CONST_07  C6   C5   C4   C3     0.00   0.0  0
 4FC  CONST_08  C8   C5   C4   C3   180.00   0.0  0
 4FC  CONST_11  C12  C7   C8   C5   180.00   0.0  0
 4FC  CONST_12  C10  C9   C8   C5   180.00   0.0  0
 4FC  CONST_15  C10  C9   C8   C7     0.00   0.0  0
 4FC  CONST_16  C10  C11  C12  C7     0.00   0.0  0
 4FC  CONST_17  C11  C12  C7   C8     0.00   0.0  0
 4FC  CONST_18  C11  C10  C9   C8     0.00   0.0  0
 4FC  CONST_19  C12  C7   C8   C9     0.00   0.0  0
 4FC  CONST_20  C12  C11  C10  C9     0.00   0.0  0
 4FC  CONST_21  F1   C2   C3   C4   180.00   0.0  0
 4FC  CONST_22  F1   C2   C1   C6   180.00   0.0  0
 4FC  CONST_23  C13  C11  C12  C7   180.00   0.0  0
 4FC  CONST_24  C13  C11  C10  C9   180.00   0.0  0
 4FC  CONST_25  HA2  C3   C2   C1   180.00   0.0  0
 4FC  CONST_26  HB2  C6   C1   C2   180.00   0.0  0
 4FC  CONST_27  HB1  C4   C3   C2   180.00   0.0  0
 4FC  CONST_28  HA1  C1   C2   C3   180.00   0.0  0
 4FC  CONST_29  HC2  C7   C8   C5     0.00   0.0  0
 4FC  CONST_30  HC1  C9   C8   C5     0.00   0.0  0
 4FC  CONST_31  HD1  C12  C7   C8   180.00   0.0  0
 4FC  CONST_32  HD2  C10  C9   C8   180.00   0.0  0
 4FC  CONST_33  HO1  O1   C13  C11  180.00   0.0  0
 4FC  Var_01    O1   C13  C11  C10    2.74  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
 4FC  plan-1  C1   0.020
 4FC  plan-1  C2   0.020
 4FC  plan-1  C3   0.020
 4FC  plan-1  C4   0.020
 4FC  plan-1  C5   0.020
 4FC  plan-1  C6   0.020
 4FC  plan-1  C8   0.020
 4FC  plan-1  F1   0.020
 4FC  plan-1  HA1  0.020
 4FC  plan-1  HA2  0.020
 4FC  plan-1  HB1  0.020
 4FC  plan-1  HB2  0.020
 4FC  plan-2  C5   0.020
 4FC  plan-2  C7   0.020
 4FC  plan-2  C8   0.020
 4FC  plan-2  C9   0.020
 4FC  plan-2  C10  0.020
 4FC  plan-2  C11  0.020
 4FC  plan-2  C12  0.020
 4FC  plan-2  C13  0.020
 4FC  plan-2  HC1  0.020
 4FC  plan-2  HD2  0.020
 4FC  plan-2  HD1  0.020
 4FC  plan-2  HC2  0.020
 4FC  plan-3  C11  0.020
 4FC  plan-3  C13  0.020
 4FC  plan-3  O1   0.020
 4FC  plan-3  O2   0.020
 4FC  plan-3  HO1  0.020

