# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 01:09:36 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  15  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 GRAND
;

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  -0.107  -0.1782  -0.0018   0.9309
 FHB  C2   C  CR16   0  -0.451   0.8792   0.0645   0.0266
 FHB  C3   C  CR6    0   0.449   0.6241   0.1283  -1.3230
 FHB  F3   F  F      0  -0.329   1.6516   0.1921  -2.1993
 FHB  C4   C  CR6    0   0.219  -0.6673   0.1302  -1.8419
 FHB  O4   O  OH1    0  -0.629  -0.9318   0.1911  -3.1595
 FHB  C5   C  CR16   0  -0.332  -1.7214   0.0644  -0.9371
 FHB  C6   C  CR16   0  -0.293  -1.4752  -0.0007   0.4259
 FHB  C7   C  C      0   0.402   0.0907  -0.0737   2.4261
 FHB  O1   O  O      0  -0.595  -0.9072  -0.1302   3.1698
 FHB  O2   O  OC    -1  -0.594   1.2864  -0.0704   2.7779
 FHB  H2   H  HCR6   0   0.268   1.9029   0.0655   0.3785
 FHB  HO4  H  HOH1   0   0.475  -0.1194   0.2445  -3.6760
 FHB  H5   H  HCR6   0   0.267  -2.7367   0.0653  -1.3150
 FHB  H6   H  HCR6   0   0.249  -2.3107  -0.0509   1.1106

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  1.393  0.020  1.393
 FHB  C1  C6   aromatic  1.392  0.020  1.392
 FHB  C1  C7   single    1.521  0.020  1.521
 FHB  C2  C3   aromatic  1.375  0.020  1.375
 FHB  C2  H2   single    0.930  0.020  1.080
 FHB  C3  F3   single    1.352  0.020  1.352
 FHB  C3  C4   aromatic  1.392  0.020  1.392
 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  1.387  0.020  1.387
 FHB  C5  H5   single    0.930  0.020  1.080
 FHB  C6  H6   single    0.930  0.020  1.080
 FHB  C7  O1   deloc     1.246  0.020  1.246
 FHB  C7  O2   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
 FHB  C7   C1  C6  121.43  3.000
 FHB  C7   C1  C2  120.41  3.000
 FHB  C6   C1  C2  118.15  3.000
 FHB  H2   C2  C3  119.64  3.000
 FHB  H2   C2  C1  120.46  3.000
 FHB  C3   C2  C1  119.90  3.000
 FHB  C4   C3  F3  117.62  3.000
 FHB  C4   C3  C2  122.56  3.000
 FHB  F3   C3  C2  119.82  3.000
 FHB  C5   C4  O4  119.36  3.000
 FHB  C5   C4  C3  117.43  3.000
 FHB  O4   C4  C3  123.21  3.000
 FHB  HO4  O4  C4  111.19  3.000
 FHB  H5   C5  C6  120.62  3.000
 FHB  H5   C5  C4  118.91  3.000
 FHB  C6   C5  C4  120.47  3.000
 FHB  H6   C6  C5  119.16  3.000
 FHB  H6   C6  C1  119.36  3.000
 FHB  C5   C6  C1  121.48  3.000
 FHB  O2   C7  O1  126.87  3.000
 FHB  O2   C7  C1  116.55  3.000
 FHB  O1   C7  C1  116.58  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  Var_01    O1  C7  C1  C2  179.97  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

