# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 08:02:01 2020
#   Inital geometry file: a 26 line input string
#   Ligand name: fluoroacetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CF
#
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
 FAH  FAH  'fluoroacetic acid        '  ligand  7  5  .  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_FAH
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
 FAH  C     C  C      0   0.341   0.6172   0.0867   0.0321
 FAH  F     F  F      0  -0.389  -1.8147   0.0348   0.0645
 FAH  O     O  O      0  -0.601   0.5091   1.3214   0.0526
 FAH  CH3   C  CH2    0  -0.143  -0.6658  -0.7511   0.0408
 FAH  OXT   O  OC    -1  -0.625   1.6590  -0.5975   0.0049
 FAH  HH3   H  HCH2   0   0.208  -0.7054  -1.3861  -0.8485
 FAH  HH3A  H  HCH2   0   0.208  -0.6816  -1.4035   0.9182

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
 FAH  O    C     deloc   1.240  0.020  1.240
 FAH  OXT  C     deloc   1.247  0.020  1.247
 FAH  C    CH3   single  1.532  0.020  1.532
 FAH  CH3  F     single  1.392  0.020  1.392
 FAH  CH3  HH3   single  0.970  0.020  1.090
 FAH  CH3  HH3A  single  0.970  0.020  1.090

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
 FAH  OXT   C    CH3  113.56  3.000
 FAH  CH3   C    O    118.13  3.000
 FAH  OXT   C    O    128.30  3.000
 FAH  HH3A  CH3  HH3  107.79  3.000
 FAH  HH3A  CH3  F    108.13  3.000
 FAH  HH3   CH3  F    108.17  3.000
 FAH  HH3A  CH3  C    110.05  3.000
 FAH  HH3   CH3  C    110.07  3.000
 FAH  F     CH3  C    112.49  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
 FAH  Var_01  O  C  CH3  F  0.32  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
 FAH  plan-1  C    0.020
 FAH  plan-1  O    0.020
 FAH  plan-1  CH3  0.020
 FAH  plan-1  OXT  0.020

