# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 20:08:04 2020
#   Inital geometry file: a 26 line input string
#   Ligand name: bromo(difluoro)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C(F)(F)Br
#
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
 FPA  FPA  'bromo(difluoro)acetic acid'  ligand  7  7  .  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_FPA
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
 FPA  C1   C   CT   0   0.519  -0.4341   0.5303   0.0335
 FPA  F1   F   F    0  -0.310  -0.5920   1.3319  -1.0333
 FPA  F2   F   F    0  -0.310  -0.6092   1.3017   1.1195
 FPA  C2   C   C    0   0.374  -1.4845  -0.6315   0.0085
 FPA  O1   O   O    0  -0.547  -1.0628  -1.7862  -0.0089
 FPA  O2   O   OC  -1  -0.578  -2.6363  -0.1838   0.0103
 FPA  BR1  BR  BR   0  -0.148   1.4298  -0.0710   0.0402

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
 FPA  C1  F1   single  1.344  0.020  1.344
 FPA  C1  F2   single  1.344  0.020  1.344
 FPA  C1  C2   single  1.566  0.020  1.566
 FPA  C1  BR1  single  1.959  0.020  1.959
 FPA  C2  O1   deloc   1.229  0.020  1.229
 FPA  C2  O2   deloc   1.236  0.020  1.236

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
 FPA  BR1  C1  C2  114.24  3.000
 FPA  BR1  C1  F2  107.31  3.000
 FPA  C2   C1  F2  110.57  3.000
 FPA  BR1  C1  F1  107.32  3.000
 FPA  C2   C1  F1  110.55  3.000
 FPA  F2   C1  F1  106.49  3.000
 FPA  O2   C2  O1  131.29  3.000
 FPA  O2   C2  C1  110.87  3.000
 FPA  O1   C2  C1  117.83  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
 FPA  Var_01  O1  C2  C1  F1  120.92  30.0  3

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
 FPA  plan-1  C1  0.020
 FPA  plan-1  C2  0.020
 FPA  plan-1  O1  0.020
 FPA  plan-1  O2  0.020

