# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 10:50:37 2020
#   Inital geometry file: a 26 line input string
#   Ligand name: selenourea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(N)=[Se]
#
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
 SEY  SEY  'selenourea               '  ligand  8  4  .  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_SEY
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
 SEY  SE  SE  SE    0  -0.523  -0.9218  -0.0197  -0.0358
 SEY  C   C   C     0   0.365   0.9306  -0.0301  -0.0319
 SEY  N2  N   NH2   0  -0.757   1.6082  -1.1696   0.0031
 SEY  N1  N   NH2   0  -0.757   1.6215   1.1015  -0.0655
 SEY  H2  H   HNH2  0   0.423   1.1235  -2.0495   0.0308
 SEY  H3  H   HNH2  0   0.423   1.1471   1.9870  -0.0873
 SEY  H4  H   HNH2  0   0.412   2.6297   1.1185  -0.0574
 SEY  H1  H   HNH2  0   0.412   2.6162  -1.1980   0.0062

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
 SEY  SE  C   double  1.852  0.020  1.852
 SEY  N2  C   single  1.326  0.020  1.326
 SEY  C   N1  single  1.326  0.020  1.326
 SEY  N2  H2  single  0.860  0.020  1.020
 SEY  N1  H3  single  0.860  0.020  1.020
 SEY  N1  H4  single  0.860  0.020  1.020
 SEY  N2  H1  single  0.860  0.020  1.020

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
 SEY  N1  C   N2  117.88  3.000
 SEY  N1  C   SE  121.07  3.000
 SEY  N2  C   SE  121.05  3.000
 SEY  H1  N2  H2  117.22  3.000
 SEY  H1  N2  C   122.34  3.000
 SEY  H2  N2  C   120.44  3.000
 SEY  H4  N1  H3  117.21  3.000
 SEY  H4  N1  C   122.35  3.000
 SEY  H3  N1  C   120.44  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
 SEY  CONST_01  H2  N2  C  SE    0.00  0.0  0
 SEY  CONST_02  H1  N2  C  SE  180.00  0.0  0
 SEY  CONST_03  H3  N1  C  SE    0.00  0.0  0
 SEY  CONST_04  H4  N1  C  SE  180.00  0.0  0

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
 SEY  plan-1  SE  0.020
 SEY  plan-1  C   0.020
 SEY  plan-1  N2  0.020
 SEY  plan-1  N1  0.020
 SEY  plan-1  H2  0.020
 SEY  plan-1  H3  0.020
 SEY  plan-1  H4  0.020
 SEY  plan-1  H1  0.020

