# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 09:38:48 2020
#   Inital geometry file: a 20 line input string
#   Ligand name: hydrogen selenite
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[Se]([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
 BSY  BSY  'hydrogen selenite        '  ligand  5  4  .  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_BSY
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
 BSY  O1  O   O   -1  -0.860  -0.8791  -1.1805  -0.5069
 BSY  O2  O   O    0  -0.841   1.5391  -0.2655  -0.4307
 BSY  O3  O   O    0  -0.858  -0.5348   1.4451  -0.4605
 BSY  SE  SE  SE   0   1.115  -0.1282   0.0419   0.2612
 BSY  H2  H   H    0   0.444   2.1780   0.3342  -0.0220

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
 BSY  O1  SE  single  1.627  0.020  1.627
 BSY  O2  SE  single  1.831  0.020  1.831
 BSY  O3  SE  double  1.629  0.020  1.629
 BSY  O2  H2  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
 BSY  H2  O2  SE  109.75  3.000
 BSY  O3  SE  O2  101.80  3.000
 BSY  O3  SE  O1  108.83  3.000
 BSY  O2  SE  O1   96.64  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
 BSY  plan-1  O1  0.020
 BSY  plan-1  O2  0.020
 BSY  plan-1  O3  0.020
 BSY  plan-1  SE  0.020

