# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 00:09:43 2022
#   Inital geometry file: a 18 line input string
#   Ligand name: nitrate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-][N+]([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
 NO3  NO3  'nitrate                  '  ligand  4  4  .  2014-02-18  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_NO3
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
 NO3  N   N  N   1   0.651  -7.5615   9.9090  13.8162
 NO3  O1  O  O   0  -0.550  -7.7574  10.1564  12.6206
 NO3  O2  O  O  -1  -0.550  -6.6024   9.2045  14.1527
 NO3  O3  O  O  -1  -0.550  -8.3252  10.3657  14.6749

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
 NO3  N  O1  double  1.237  0.020  1.237
 NO3  N  O2  single  1.237  0.020  1.237
 NO3  N  O3  single  1.237  0.020  1.237

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
 NO3  O3  N  O2  120.03  3.000
 NO3  O3  N  O1  119.97  3.000
 NO3  O2  N  O1  119.99  3.000

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
 NO3  plan-1  N   0.020
 NO3  plan-1  O1  0.020
 NO3  plan-1  O2  0.020
 NO3  plan-1  O3  0.020

