# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 12:51:40 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  8  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 PERFECT
;

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   0.552  -0.4539   0.4934   0.0244
 FPA  F1   F   F     0  -0.288  -0.6704   1.2462  -1.0591
 FPA  F2   F   F     0  -0.288  -0.6767   1.2559   1.0998
 FPA  C2   C   C     0   0.501  -1.4463  -0.6886   0.0262
 FPA  O1   O   O     0  -0.380  -1.1155  -1.8358   0.0261
 FPA  O2   O   OH1   0  -0.573  -2.6674  -0.2120   0.0272
 FPA  BR1  BR  BR    0  -0.030   1.3712  -0.1021   0.0332
 FPA  H1   H   HOH1  0   0.507  -3.3217  -0.9295   0.0274

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  1.337  0.020  1.337
 FPA  C1  F2   single  1.337  0.020  1.337
 FPA  C1  C2   single  1.543  0.020  1.543
 FPA  C1  BR1  single  1.920  0.020  1.920
 FPA  C2  O1   double  1.194  0.020  1.194
 FPA  C2  O2   single  1.311  0.020  1.311
 FPA  O2  H1   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
 FPA  BR1  C1  C2  111.95  3.000
 FPA  BR1  C1  F2  109.37  3.000
 FPA  C2   C1  F2  109.19  3.000
 FPA  BR1  C1  F1  109.41  3.000
 FPA  C2   C1  F1  109.15  3.000
 FPA  F2   C1  F1  107.68  3.000
 FPA  O2   C2  O1  127.40  3.000
 FPA  O2   C2  C1  108.70  3.000
 FPA  O1   C2  C1  123.90  3.000
 FPA  H1   O2  C2  111.05  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  CONST_01  H1  O2  C2  C1  180.00   0.0  0
 FPA  Var_01    O1  C2  C1  F1  120.91  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
 FPA  plan-1  H1  0.020

