# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 11:40:50 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: 3-fluoro-4-hydroxybenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(O)c(F)c1
#
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
 FHB  FHB  '3-fluoro-4-hydroxybenzoic acid'  ligand  16  11  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FHB
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
 FHB  C1   C  CR6   0  -0.159  -0.1431   0.0581   0.9293
 FHB  C2   C  CR16  0  -0.333   0.9656   0.0309   0.0729
 FHB  C3   C  CR6   0   0.378   0.7763   0.0468  -1.2863
 FHB  F3   F  F     0  -0.277   1.8580   0.0279  -2.0842
 FHB  C4   C  CR6   0   0.211  -0.4898   0.0878  -1.8588
 FHB  O4   O  OH1   0  -0.598  -0.5852   0.0384  -3.1995
 FHB  C5   C  CR16  0  -0.329  -1.5925   0.0929  -1.0115
 FHB  C6   C  CR16  0  -0.211  -1.4152   0.1142   0.3668
 FHB  C7   C  C     0   0.504  -0.0143   0.0210   2.4013
 FHB  O1   O  O     0  -0.477  -0.9554   0.0090   3.1538
 FHB  O2   O  OH1   0  -0.520   1.2564  -0.0338   2.8019
 FHB  H2   H  HCR6  0   0.287   1.9748  -0.0023   0.4647
 FHB  HO4  H  HOH1  0   0.494  -1.3873   0.4644  -3.5196
 FHB  H5   H  HCR6  0   0.250  -2.5907   0.1024  -1.4301
 FHB  H6   H  HCR6  0   0.274  -2.2889   0.1454   1.0031
 FHB  HO2  H  HOH1  0   0.504   1.2861  -0.2893   3.7377

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
 FHB  C1  C2   aromatic  1.401  0.020  1.401
 FHB  C1  C6   aromatic  1.392  0.020  1.392
 FHB  C1  C7   single    1.478  0.020  1.478
 FHB  C2  C3   aromatic  1.372  0.020  1.372
 FHB  C2  H2   single    0.930  0.020  1.080
 FHB  C3  F3   single    1.344  0.020  1.344
 FHB  C3  C4   aromatic  1.390  0.020  1.390
 FHB  C4  O4   single    1.345  0.020  1.345
 FHB  C4  C5   aromatic  1.391  0.020  1.391
 FHB  O4  HO4  single    0.850  0.020  0.980
 FHB  C5  C6   aromatic  1.390  0.020  1.390
 FHB  C5  H5   single    0.930  0.020  1.080
 FHB  C6  H6   single    0.930  0.020  1.080
 FHB  C7  O1   double    1.205  0.020  1.205
 FHB  C7  O2   single    1.333  0.020  1.333
 FHB  O2  HO2  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
 FHB  C7   C1  C6  118.88  3.000
 FHB  C7   C1  C2  122.63  3.000
 FHB  C6   C1  C2  118.48  3.000
 FHB  H2   C2  C3  119.15  3.000
 FHB  H2   C2  C1  121.11  3.000
 FHB  C3   C2  C1  119.73  3.000
 FHB  C4   C3  F3  119.27  3.000
 FHB  C4   C3  C2  122.26  3.000
 FHB  F3   C3  C2  118.47  3.000
 FHB  C5   C4  O4  123.45  3.000
 FHB  C5   C4  C3  118.13  3.000
 FHB  O4   C4  C3  118.29  3.000
 FHB  HO4  O4  C4  111.98  3.000
 FHB  H5   C5  C6  120.07  3.000
 FHB  H5   C5  C4  119.72  3.000
 FHB  C6   C5  C4  120.20  3.000
 FHB  H6   C6  C5  118.74  3.000
 FHB  H6   C6  C1  120.12  3.000
 FHB  C5   C6  C1  121.11  3.000
 FHB  O2   C7  O1  123.80  3.000
 FHB  O2   C7  C1  112.53  3.000
 FHB  O1   C7  C1  123.65  3.000
 FHB  HO2  O2  C7  109.25  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
 FHB  CONST_01  C4   C3  C2  C1     0.00   0.0  0
 FHB  CONST_02  C4   C5  C6  C1     0.00   0.0  0
 FHB  CONST_03  C5   C6  C1  C2     0.00   0.0  0
 FHB  CONST_04  C5   C4  C3  C2     0.00   0.0  0
 FHB  CONST_05  C6   C1  C2  C3     0.00   0.0  0
 FHB  CONST_06  C6   C5  C4  C3     0.00   0.0  0
 FHB  CONST_07  F3   C3  C2  C1   180.00   0.0  0
 FHB  CONST_08  O4   C4  C3  C2   180.00   0.0  0
 FHB  CONST_09  C7   C1  C2  C3   180.00   0.0  0
 FHB  CONST_10  C5   C4  C3  F3   180.00   0.0  0
 FHB  CONST_11  C6   C5  C4  O4   180.00   0.0  0
 FHB  CONST_12  C7   C1  C6  C5   180.00   0.0  0
 FHB  CONST_13  H5   C5  C6  C1   180.00   0.0  0
 FHB  CONST_14  H6   C6  C1  C2   180.00   0.0  0
 FHB  CONST_15  H2   C2  C3  C4   180.00   0.0  0
 FHB  CONST_16  HO2  O2  C7  C1   180.00   0.0  0
 FHB  Var_01    O1   C7  C1  C2  -178.03  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
 FHB  plan-1  C1   0.020
 FHB  plan-1  C2   0.020
 FHB  plan-1  C3   0.020
 FHB  plan-1  F3   0.020
 FHB  plan-1  C4   0.020
 FHB  plan-1  O4   0.020
 FHB  plan-1  C5   0.020
 FHB  plan-1  C6   0.020
 FHB  plan-1  C7   0.020
 FHB  plan-1  H2   0.020
 FHB  plan-1  H5   0.020
 FHB  plan-1  H6   0.020
 FHB  plan-2  C1   0.020
 FHB  plan-2  C7   0.020
 FHB  plan-2  O1   0.020
 FHB  plan-2  O2   0.020
 FHB  plan-2  HO2  0.020

