# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:44:45 2022
#   Inital geometry file: a 32 line input string
#   Ligand name: 1H-imidazol-3-ium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [nH]1cc[nH+]c1
#
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
 IMD  IMD  '1H-imidazol-3-ium        '  ligand  10  5  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_IMD
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
 IMD  N1   N  NR15  0  -0.540  -13.5522  -13.4611  -0.3022
 IMD  C2   C  CR15  0   0.256  -14.3651  -12.4983  -0.6994
 IMD  N3   N  NR15  1  -0.539  -15.0541  -12.1022   0.3560
 IMD  C4   C  CR15  0  -0.064  -14.6769  -12.8254   1.4555
 IMD  C5   C  CR15  0  -0.064  -13.7222  -13.6904   1.0367
 IMD  HN1  H  HNR5  0   0.463  -12.9018  -13.9458  -0.9065
 IMD  H2   H  HCR5  0   0.361  -14.4495  -12.1073  -1.6988
 IMD  HN3  H  HNR5  0   0.463  -15.7550  -11.3728   0.3425
 IMD  H4   H  HCR5  0   0.332  -15.1107  -12.6694   2.4270
 IMD  H5   H  HCR5  0   0.332  -13.1602  -14.4339   1.5729

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
 IMD  N1  C2   aromatic  1.321  0.020  1.321
 IMD  N1  C5   aromatic  1.369  0.020  1.369
 IMD  N1  HN1  single    0.860  0.020  1.020
 IMD  C2  N3   aromatic  1.321  0.020  1.321
 IMD  C2  H2   single    0.930  0.020  1.080
 IMD  N3  C4   aromatic  1.369  0.020  1.369
 IMD  N3  HN3  single    0.860  0.020  1.020
 IMD  C4  C5   aromatic  1.355  0.020  1.355
 IMD  C4  H4   single    0.930  0.020  1.080
 IMD  C5  H5   single    0.930  0.020  1.080

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
 IMD  HN1  N1  C5  125.73  3.000
 IMD  HN1  N1  C2  124.42  3.000
 IMD  C5   N1  C2  109.85  3.000
 IMD  H2   C2  N3  126.29  3.000
 IMD  H2   C2  N1  126.30  3.000
 IMD  N3   C2  N1  107.41  3.000
 IMD  HN3  N3  C4  125.63  3.000
 IMD  HN3  N3  C2  124.53  3.000
 IMD  C4   N3  C2  109.84  3.000
 IMD  H4   C4  C5  131.02  3.000
 IMD  H4   C4  N3  122.53  3.000
 IMD  C5   C4  N3  106.45  3.000
 IMD  H5   C5  C4  130.98  3.000
 IMD  H5   C5  N1  122.58  3.000
 IMD  C4   C5  N1  106.44  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 IMD  CONST_01  C4   N3  C2  N1    0.00  0.0  0
 IMD  CONST_02  N3   C4  C5  N1    0.00  0.0  0
 IMD  CONST_03  C4   C5  N1  C2    0.00  0.0  0
 IMD  CONST_04  C5   C4  N3  C2    0.00  0.0  0
 IMD  CONST_05  C5   N1  C2  N3    0.00  0.0  0
 IMD  CONST_06  HN3  N3  C2  N1  180.00  0.0  0
 IMD  CONST_07  H4   C4  C5  N1  180.00  0.0  0
 IMD  CONST_08  H5   C5  N1  C2  180.00  0.0  0
 IMD  CONST_09  HN1  N1  C2  N3  180.00  0.0  0
 IMD  CONST_10  H2   C2  N3  C4  180.00  0.0  0

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
 IMD  plan-1  N1   0.020
 IMD  plan-1  C2   0.020
 IMD  plan-1  N3   0.020
 IMD  plan-1  C4   0.020
 IMD  plan-1  C5   0.020
 IMD  plan-1  HN1  0.020
 IMD  plan-1  H2   0.020
 IMD  plan-1  HN3  0.020
 IMD  plan-1  H4   0.020
 IMD  plan-1  H5   0.020

