# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Sep  4 10:14:21 2020
#
#   Ligand name: trioxovanadate(1-)
#   Random seed: 3628800
#   SMILES string: O=[V-](=O)=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
VN3        VN3 'trioxovanadate(1-)       ' ligand 4 4 .
2020-09-04 2020-09-04
;
CIF prepared directly in eLBOW
;
#
data_comp_VN3
#
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
VN3         V      V   V     -1    .       0.0000    0.0000   -0.0010
VN3         O1     O   O      0    .      -1.5830    0.0220    0.0010
VN3         O2     O   O      0    .       0.8100    1.3600    0.0010
VN3         O3     O   O      0    .       0.7730   -1.3820    0.0010
#
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
VN3   V       O1    double        1.583 0.020     1.583
VN3   V       O2    double        1.583 0.020     1.583
VN3   V       O3    double        1.583 0.020     1.583
#
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
VN3   O3      V       O2          120.00 3.000
VN3   O3      V       O1          120.02 3.000
VN3   O2      V       O1          119.98 3.000
