# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 01:40:41 2020
#   Inital geometry file: a 17 line input string
#   Ligand name: triselane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [SeH][Se][SeH]
#
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
 6SE  6SE  'triselane                '  ligand  5  3  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_6SE
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
 6SE  SE1   SE  SE  0  -0.199  -1.6585  -0.1483   0.8129
 6SE  SE2   SE  SE  0  -0.034  -0.0415   1.3757   0.1394
 6SE  SE3   SE  SE  0  -0.199   1.6484   0.0999  -0.8145
 6SE  HSE1  H   H   0   0.216  -2.3888  -0.2119  -0.4482
 6SE  HSE3  H   H   0   0.216   2.3883  -0.1754   0.4122

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
 6SE  SE2  SE1   single  2.322  0.020  2.322
 6SE  SE2  SE3   single  2.322  0.020  2.322
 6SE  SE1  HSE1  single  1.444  0.020  1.000
 6SE  SE3  HSE3  single  1.444  0.020  1.000

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
 6SE  HSE1  SE1  SE2   97.27  3.000
 6SE  SE3   SE2  SE1  105.39  3.000
 6SE  HSE3  SE3  SE2   97.32  3.000

