# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 12:25:15 2020
#   Inital geometry file: a 21 line input string
#   Ligand name: bromic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[Br](=O)=O
#
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
 202  202  'bromic acid              '  ligand  5  4  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_202
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
 202  BR  BR  BR  0   1.567  -0.0956   0.0574  -0.5465
 202  O1  O   O   0  -0.725   1.6199  -0.0078  -0.0809
 202  O2  O   O   0  -0.671  -0.6223   1.4231   0.0924
 202  O3  O   O   0  -0.671  -0.7567  -1.1783   0.2189
 202  H1  H   H   0   0.500   1.7140   0.0594   0.8903

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
 202  BR  O1  single  1.779  0.020  1.779
 202  BR  O2  double  1.597  0.020  1.597
 202  BR  O3  double  1.597  0.020  1.597
 202  O1  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
 202  O3  BR  O2  109.48  3.000
 202  O3  BR  O1  104.21  3.000
 202  O2  BR  O1  104.16  3.000
 202  H1  O1  BR  110.50  3.000

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
 202  plan-1  BR  0.020
 202  plan-1  O1  0.020
 202  plan-1  O2  0.020
 202  plan-1  O3  0.020

