# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-1277 (Mon Jan 23 04:54:00 2013)
#   - file written: Thu Feb  7 11:06:21 2013
#
#   Inital geometry file: a 15 line input string
#   Ligand name: (~2~H_3_)oxonium
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: [O+]([2H])([2H])[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
D3O        D3O '(~2~H_3_)oxonium         ' ligand 4 1 .
2013-02-07 2013-02-07
;
CIF prepared directly in eLBOW
;
#
data_comp_D3O
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
D3O         O      O   O      -0.108   -0.0002    0.0001    0.0508
D3O         D1     H   D       0.370   -0.0009   -0.9476   -0.2068
D3O         D2     H   D       0.369    0.8208    0.4732   -0.2077
D3O         D3     H   D       0.370   -0.8207    0.4743   -0.2073
#
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
D3O   O       D1    single        0.982 0.040
D3O   O       D2    single        0.982 0.031
D3O   O       D3    single        0.982 0.040
#
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
D3O   D3      O       D2          113.37 2.535
D3O   D3      O       D1          113.35 3.000
D3O   D2      O       D1          113.35 2.573
