# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 03:55:20 2020
#   Inital geometry file: a 33 line input string
#   Ligand name: 3-bromo-2-oxopropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C(=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
 BPV  BPV  '3-bromo-2-oxopropanoic acid'  ligand  9  7  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BPV
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
 BPV  BR   BR  BR     0  -0.127  -1.8693  -0.0905   0.0400
 BPV  C3   C   CH2    0  -0.619  -0.0503  -0.7894   0.0288
 BPV  C2   C   C      0   0.253   0.9869   0.3089   0.0250
 BPV  O3   O   O      0  -0.362   0.7103   1.4784   0.0407
 BPV  C1   C   C      0   0.361   2.4619  -0.1965   0.0011
 BPV  O2   O   OC    -1  -0.568   3.3260   0.6852  -0.0107
 BPV  O1   O   O      0  -0.572   2.5870  -1.4320  -0.0028
 BPV  H3   H   HCH2   0   0.317   0.0705  -1.4242   0.9074
 BPV  H3A  H   HCH2   0   0.317   0.0613  -1.4237  -0.8511

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
 BPV  C3  BR   single  1.949  0.020  1.949
 BPV  C3  C2   single  1.511  0.020  1.511
 BPV  C3  H3   single  0.970  0.020  1.090
 BPV  C3  H3A  single  0.970  0.020  1.090
 BPV  C2  O3   double  1.202  0.020  1.202
 BPV  C2  C1   single  1.559  0.020  1.559
 BPV  O1  C1   deloc   1.242  0.020  1.242
 BPV  C1  O2   deloc   1.235  0.020  1.235

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
 BPV  H3A  C3  H3  107.47  3.000
 BPV  H3A  C3  C2  110.52  3.000
 BPV  H3   C3  C2  110.43  3.000
 BPV  H3A  C3  BR  107.99  3.000
 BPV  H3   C3  BR  107.91  3.000
 BPV  C2   C3  BR  112.34  3.000
 BPV  C1   C2  O3  122.23  3.000
 BPV  C1   C2  C3  114.44  3.000
 BPV  O3   C2  C3  123.33  3.000
 BPV  O1   C1  O2  129.79  3.000
 BPV  O2   C1  C2  115.51  3.000
 BPV  O1   C1  C2  114.70  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
 BPV  Var_01  O3  C2  C3  BR   0.69  30.0  3
 BPV  Var_02  O1  C1  C2  C3  -0.44  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
 BPV  plan-1  C3  0.020
 BPV  plan-1  C2  0.020
 BPV  plan-1  O3  0.020
 BPV  plan-1  C1  0.020
 BPV  plan-2  C2  0.020
 BPV  plan-2  C1  0.020
 BPV  plan-2  O2  0.020
 BPV  plan-2  O1  0.020

