# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 07:10:34 2020
#   Inital geometry file: a 26 line input string
#   Ligand name: bromoacetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CBr
#
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
 BXA  BXA  'bromoacetic acid         '  ligand  8  5  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BXA
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
 BXA  C1   C   C     0   0.563   1.6105   0.1120  -0.0106
 BXA  O1   O   O     0  -0.419   1.4765   1.3041  -0.0311
 BXA  C2   C   CH2   0  -0.635   0.4967  -0.9087  -0.0236
 BXA  O2   O   OH1   0  -0.585   2.7763  -0.5145   0.0273
 BXA  BR2  BR  BR    0  -0.085  -1.2442  -0.0724  -0.0851
 BXA  H2   H   HCH2  0   0.335   0.5989  -1.5604  -0.8923
 BXA  H2A  H   HCH2  0   0.335   0.5511  -1.5313   0.8706
 BXA  HO2  H   HOH1  0   0.491   3.5034   0.1268   0.0327

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
 BXA  O1  C1   double  1.200  0.020  1.200
 BXA  O2  C1   single  1.324  0.020  1.324
 BXA  C1  C2   single  1.511  0.020  1.511
 BXA  C2  BR2  single  1.932  0.020  1.932
 BXA  C2  H2   single  0.970  0.020  1.090
 BXA  C2  H2A  single  0.970  0.020  1.090
 BXA  O2  HO2  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
 BXA  O2   C1  C2   109.25  3.000
 BXA  C2   C1  O1   126.07  3.000
 BXA  O2   C1  O1   124.68  3.000
 BXA  H2A  C2  H2   107.89  3.000
 BXA  H2A  C2  BR2  108.55  3.000
 BXA  H2   C2  BR2  108.52  3.000
 BXA  H2A  C2  C1   109.98  3.000
 BXA  H2   C2  C1   109.96  3.000
 BXA  BR2  C2  C1   111.84  3.000
 BXA  HO2  O2  C1   110.33  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
 BXA  CONST_01  HO2  O2  C1  O1  0.00   0.0  0
 BXA  Var_01    BR2  C2  C1  O1  0.20  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
 BXA  plan-1  C1   0.020
 BXA  plan-1  O1   0.020
 BXA  plan-1  C2   0.020
 BXA  plan-1  O2   0.020
 BXA  plan-1  HO2  0.020

