# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:29:06 2022
#   Inital geometry file: a 41 line input string
#   Ligand name: 3-fluorobenzene-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cccc(F)c1O
#
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
 3FA  3FA  '3-fluorobenzene-1,2-diol '  ligand  14  9  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_3FA
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
 3FA  O1   O  OH1   0  -0.641   0.2282  -2.0014   0.0674
 3FA  C1   C  CR6   0   0.107   0.1355  -0.6520   0.0252
 3FA  C3   C  CR6   0   0.455  -1.0593   0.0441  -0.0653
 3FA  F1   F  F     0  -0.321  -2.1915  -0.6797  -0.1524
 3FA  C5   C  CR16  0  -0.434  -1.1219   1.4228  -0.0815
 3FA  C6   C  CR16  0  -0.256   0.0680   2.1315  -0.0031
 3FA  C4   C  CR16  0  -0.358   1.2845   1.4690   0.0778
 3FA  C2   C  CR6   0   0.307   1.3257   0.0804   0.0941
 3FA  O2   O  OH1   0  -0.630   2.5170  -0.5411   0.1769
 3FA  HO1  H  HOH1  0   0.483  -0.5425  -2.4209  -0.3321
 3FA  H5   H  HCR6  0   0.279  -2.0801   1.9213  -0.1383
 3FA  H6   H  HCR6  0   0.266   0.0489   3.2124  -0.0101
 3FA  H4   H  HCR6  0   0.269   2.2108   2.0263   0.1305
 3FA  HO2  H  HOH1  0   0.474   2.4060  -1.4965   0.0973

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
 3FA  O1  C1   single    1.353  0.020  1.353
 3FA  O1  HO1  single    0.850  0.020  0.980
 3FA  C1  C3   aromatic  1.386  0.020  1.386
 3FA  C1  C2   aromatic  1.399  0.020  1.399
 3FA  C3  F1   single    1.347  0.020  1.347
 3FA  C3  C5   aromatic  1.380  0.020  1.380
 3FA  C5  C6   aromatic  1.387  0.020  1.387
 3FA  C5  H5   single    0.930  0.020  1.080
 3FA  C6  C4   aromatic  1.388  0.020  1.388
 3FA  C6  H6   single    0.930  0.020  1.080
 3FA  C4  C2   aromatic  1.389  0.020  1.389
 3FA  C4  H4   single    0.930  0.020  1.080
 3FA  C2  O2   single    1.346  0.020  1.346
 3FA  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
 3FA  HO1  O1  C1  111.48  3.000
 3FA  C2   C1  C3  118.28  3.000
 3FA  C2   C1  O1  117.52  3.000
 3FA  C3   C1  O1  124.19  3.000
 3FA  C5   C3  F1  119.87  3.000
 3FA  C5   C3  C1  122.79  3.000
 3FA  F1   C3  C1  117.34  3.000
 3FA  H5   C5  C6  121.82  3.000
 3FA  H5   C5  C3  120.08  3.000
 3FA  C6   C5  C3  118.09  3.000
 3FA  H6   C6  C4  119.55  3.000
 3FA  H6   C6  C5  119.69  3.000
 3FA  C4   C6  C5  120.76  3.000
 3FA  H4   C4  C2  119.25  3.000
 3FA  H4   C4  C6  120.49  3.000
 3FA  C2   C4  C6  120.26  3.000
 3FA  O2   C2  C4  119.24  3.000
 3FA  O2   C2  C1  120.94  3.000
 3FA  C4   C2  C1  119.82  3.000
 3FA  HO2  O2  C2  110.50  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
 3FA  CONST_01  C6  C5  C3  C1    0.00  0.0  0
 3FA  CONST_02  C6  C4  C2  C1    0.00  0.0  0
 3FA  CONST_03  C4  C2  C1  C3    0.00  0.0  0
 3FA  CONST_04  C4  C6  C5  C3    0.00  0.0  0
 3FA  CONST_05  C2  C1  C3  C5    0.00  0.0  0
 3FA  CONST_06  C2  C4  C6  C5    0.00  0.0  0
 3FA  CONST_07  C5  C3  C1  O1  180.00  0.0  0
 3FA  CONST_08  C4  C2  C1  O1  180.00  0.0  0
 3FA  CONST_09  O2  C2  C1  C3  180.00  0.0  0
 3FA  CONST_10  C2  C1  C3  F1  180.00  0.0  0
 3FA  CONST_11  C6  C5  C3  F1  180.00  0.0  0
 3FA  CONST_12  O2  C2  C4  C6  180.00  0.0  0
 3FA  CONST_13  H5  C5  C3  C1  180.00  0.0  0
 3FA  CONST_14  H4  C4  C2  C1  180.00  0.0  0
 3FA  CONST_15  H6  C6  C5  C3  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
 3FA  plan-1  O1  0.020
 3FA  plan-1  C1  0.020
 3FA  plan-1  C3  0.020
 3FA  plan-1  F1  0.020
 3FA  plan-1  C5  0.020
 3FA  plan-1  C6  0.020
 3FA  plan-1  C4  0.020
 3FA  plan-1  C2  0.020
 3FA  plan-1  O2  0.020
 3FA  plan-1  H5  0.020
 3FA  plan-1  H6  0.020
 3FA  plan-1  H4  0.020

