# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 10:12:08 2020
#   Inital geometry file: a 21 line input string
#   Ligand name: selenate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-][Se]([O-])(=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
 SE4  SE4  'selenate                 '  ligand  5  5  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_SE4
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
 SE4  SE  SE  SE   0   1.560  34.9617  14.4908  18.9784
 SE4  O1  O   O    0  -0.890  36.2115  15.0908  19.8343
 SE4  O2  O   O    0  -0.890  33.7229  15.5479  19.0152
 SE4  O3  O   O   -1  -0.890  34.4880  13.0750  19.6296
 SE4  O4  O   O   -1  -0.890  35.4266  14.2515  17.4357

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
 SE4  SE  O1  double  1.629  0.020  1.629
 SE4  SE  O2  double  1.629  0.020  1.629
 SE4  SE  O3  single  1.629  0.020  1.629
 SE4  SE  O4  single  1.629  0.020  1.629

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
 SE4  O4  SE  O3  109.51  3.000
 SE4  O4  SE  O2  109.50  3.000
 SE4  O3  SE  O2  109.51  3.000
 SE4  O4  SE  O1  109.43  3.000
 SE4  O3  SE  O1  109.46  3.000
 SE4  O2  SE  O1  109.42  3.000

