# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 28 13:04:41 2017
#
#   Ligand name: deuterium(1+)
#   Random seed: 3628800
#   SMILES string: [2H+]
#
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
D8U        D8U 'deuterium(1+)            ' ligand 1 0 .
2017-07-28 2017-07-28
;
CIF prepared directly in eLBOW
;
#
data_comp_D8U
#
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
D8U         H      H   D      1    .      -0.0699   -0.2447    0.0846
