# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 04:55:55 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  14  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 PERFECT
;

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   0.413  -1.6981  -0.2925   0.0210
 3U4  C2   C  CR6    0  -0.302  -0.1671  -0.2539   0.0138
 3U4  C3   C  CR16   0  -0.270   0.5455  -1.4550  -0.0035
 3U4  C4   C  CR16   0  -0.260   1.9305  -1.4983  -0.0138
 3U4  C5   C  CR16   0  -0.247   2.6535  -0.3127  -0.0056
 3U4  C6   C  CR16   0  -0.409   1.9822   0.8992   0.0122
 3U4  C7   C  CR6    0   0.514   0.5966   0.9096   0.0209
 3U4  O8   O  OC    -1  -0.590  -2.2064  -1.4291   0.0397
 3U4  O9   O  O      0  -0.583  -2.3007   0.7938   0.0061
 3U4  F10  F  F      0  -0.307   0.0181   2.1199   0.0394
 3U4  H1   H  HCR6   0   0.255  -0.0205  -2.3766  -0.0089
 3U4  H2   H  HCR6   0   0.253   2.4439  -2.4509  -0.0290
 3U4  H3   H  HCR6   0   0.263   3.7353  -0.3256  -0.0127
 3U4  H4   H  HCR6   0   0.270   2.5255   1.8357   0.0198

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  1.386  0.020  1.386
 3U4  C4  C5   aromatic  1.389  0.020  1.389
 3U4  C3  C2   aromatic  1.397  0.020  1.397
 3U4  O9  C1   deloc     1.242  0.020  1.242
 3U4  C5  C6   aromatic  1.386  0.020  1.386
 3U4  C2  C1   single    1.531  0.020  1.531
 3U4  C2  C7   aromatic  1.392  0.020  1.392
 3U4  C1  O8   deloc     1.245  0.020  1.245
 3U4  C6  C7   aromatic  1.386  0.020  1.386
 3U4  C7  F10  single    1.342  0.020  1.342
 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

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  126.89  3.000
 3U4  O8   C1  C2  115.54  3.000
 3U4  O9   C1  C2  117.57  3.000
 3U4  C7   C2  C3  116.04  3.000
 3U4  C7   C2  C1  124.72  3.000
 3U4  C3   C2  C1  119.24  3.000
 3U4  H1   C3  C4  119.76  3.000
 3U4  H1   C3  C2  117.76  3.000
 3U4  C4   C3  C2  122.48  3.000
 3U4  H2   C4  C5  120.30  3.000
 3U4  H2   C4  C3  120.12  3.000
 3U4  C5   C4  C3  119.58  3.000
 3U4  H3   C5  C6  119.67  3.000
 3U4  H3   C5  C4  120.69  3.000
 3U4  C6   C5  C4  119.64  3.000
 3U4  H4   C6  C7  119.69  3.000
 3U4  H4   C6  C5  120.90  3.000
 3U4  C7   C6  C5  119.42  3.000
 3U4  F10  C7  C6  115.98  3.000
 3U4  F10  C7  C2  121.17  3.000
 3U4  C6   C7  C2  122.85  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  Var_01    O9   C1  C2  C3  -178.42  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

