# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Dec  8 12:23:50 2020
#
#   Final geometry file: a 13 line input string
#   Ligand name: For multi-component charged structures, a total zero charge is required!
#   Random seed: 3628800
#   SMILES string: [O-][U][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
IUM        IUM 'For multi-component charged structures, a total zero charge is required!' ligand 3 3 .
2020-12-08 2020-12-08
;
CIF prepared directly in eLBOW
;
#
data_comp_IUM
#
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
IUM         U      U   U      4    .       0.0000    0.0000    0.0000
IUM         O1     O   O     -1    .      -2.2200    0.0000    0.0000
IUM         O2     O   O     -1    .       2.2200    0.0000    0.0000
#
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
IUM   U       O1    single        2.220 0.020     2.220
IUM   U       O2    single        2.220 0.020     2.220
#
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
IUM   O2      U       O1          180.00 3.000
