# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 15:20:40 2020
#   Inital geometry file: a 46 line input string
#   Ligand name: 2-fluorobenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccccc1F
#
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
 3U4  3U4  '2-fluorobenzoic acid     '  ligand  15  10  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_3U4
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
 3U4  C1   C  C     0   0.550  -1.6916  -0.2098   0.0370
 3U4  C2   C  CR6   0  -0.284  -0.2093  -0.2697   0.0049
 3U4  C3   C  CR16  0  -0.242   0.4684  -1.4935   0.0135
 3U4  C4   C  CR16  0  -0.254   1.8502  -1.5494   0.0009
 3U4  C5   C  CR16  0  -0.227   2.5882  -0.3731  -0.0257
 3U4  C6   C  CR16  0  -0.404   1.9451   0.8537  -0.0389
 3U4  C7   C  CR6   0   0.562   0.5639   0.8900  -0.0214
 3U4  O8   O  OH1   0  -0.594  -2.2426  -1.4081  -0.1087
 3U4  O9   O  O     0  -0.429  -2.3402   0.7967   0.1825
 3U4  F10  F  F     0  -0.291  -0.0163   2.0905  -0.0438
 3U4  H1   H  HCR6  0   0.282  -0.0941  -2.4159   0.0371
 3U4  H2   H  HCR6  0   0.272   2.3504  -2.5078   0.0115
 3U4  H3   H  HCR6  0   0.280   3.6692  -0.4068  -0.0371
 3U4  H4   H  HCR6  0   0.289   2.5057   1.7787  -0.0641
 3U4  H5   H  HOH1  0   0.489  -3.2071  -1.3297  -0.0648

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
 3U4  C4  C3   aromatic  1.383  0.020  1.383
 3U4  C4  C5   aromatic  1.389  0.020  1.389
 3U4  C3  C2   aromatic  1.399  0.020  1.399
 3U4  O9  C1   double    1.206  0.020  1.206
 3U4  C5  C6   aromatic  1.385  0.020  1.385
 3U4  C2  C1   single    1.484  0.020  1.484
 3U4  C2  C7   aromatic  1.394  0.020  1.394
 3U4  C1  O8   single    1.327  0.020  1.327
 3U4  C6  C7   aromatic  1.382  0.020  1.382
 3U4  C7  F10  single    1.334  0.020  1.334
 3U4  C3  H1   single    0.930  0.020  1.080
 3U4  C4  H2   single    0.930  0.020  1.080
 3U4  C5  H3   single    0.930  0.020  1.080
 3U4  C6  H4   single    0.930  0.020  1.080
 3U4  O8  H5   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
 3U4  O9   C1  O8  122.92  3.000
 3U4  O8   C1  C2  112.09  3.000
 3U4  O9   C1  C2  124.99  3.000
 3U4  C7   C2  C3  117.34  3.000
 3U4  C7   C2  C1  121.39  3.000
 3U4  C3   C2  C1  121.27  3.000
 3U4  H1   C3  C4  119.06  3.000
 3U4  H1   C3  C2  119.65  3.000
 3U4  C4   C3  C2  121.29  3.000
 3U4  H2   C4  C5  120.33  3.000
 3U4  H2   C4  C3  119.87  3.000
 3U4  C5   C4  C3  119.79  3.000
 3U4  H3   C5  C6  119.44  3.000
 3U4  H3   C5  C4  120.32  3.000
 3U4  C6   C5  C4  120.24  3.000
 3U4  H4   C6  C7  119.72  3.000
 3U4  H4   C6  C5  121.12  3.000
 3U4  C7   C6  C5  119.16  3.000
 3U4  F10  C7  C6  117.28  3.000
 3U4  F10  C7  C2  120.53  3.000
 3U4  C6   C7  C2  122.19  3.000
 3U4  H5   O8  C1  109.60  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
 3U4  CONST_01  C5   C4  C3  C2    0.00   0.0  0
 3U4  CONST_02  C5   C6  C7  C2    0.00   0.0  0
 3U4  CONST_03  C6   C5  C4  C3    0.00   0.0  0
 3U4  CONST_04  C6   C7  C2  C3    0.00   0.0  0
 3U4  CONST_05  C7   C2  C3  C4    0.00   0.0  0
 3U4  CONST_06  C7   C6  C5  C4    0.00   0.0  0
 3U4  CONST_07  C4   C3  C2  C1  180.00   0.0  0
 3U4  CONST_08  C6   C7  C2  C1  180.00   0.0  0
 3U4  CONST_09  F10  C7  C2  C3  180.00   0.0  0
 3U4  CONST_10  F10  C7  C6  C5  180.00   0.0  0
 3U4  CONST_11  H2   C4  C3  C2  180.00   0.0  0
 3U4  CONST_12  H4   C6  C7  C2  180.00   0.0  0
 3U4  CONST_13  H3   C5  C4  C3  180.00   0.0  0
 3U4  CONST_14  H1   C3  C4  C5  180.00   0.0  0
 3U4  CONST_15  H5   O8  C1  C2  180.00   0.0  0
 3U4  Var_01    O9   C1  C2  C3  171.24  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
 3U4  plan-1  C1   0.020
 3U4  plan-1  C2   0.020
 3U4  plan-1  C3   0.020
 3U4  plan-1  C4   0.020
 3U4  plan-1  C5   0.020
 3U4  plan-1  C6   0.020
 3U4  plan-1  C7   0.020
 3U4  plan-1  F10  0.020
 3U4  plan-1  H1   0.020
 3U4  plan-1  H2   0.020
 3U4  plan-1  H3   0.020
 3U4  plan-1  H4   0.020
 3U4  plan-2  C1   0.020
 3U4  plan-2  C2   0.020
 3U4  plan-2  O8   0.020
 3U4  plan-2  O9   0.020
 3U4  plan-2  H5   0.020

