# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 22:54:42 2020
#   Inital geometry file: a 44 line input string
#   Ligand name: 3-ethenyl-1H-imidazol-3-ium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C=C[n+]1c[nH]cc1
#
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
 NVI  NVI  3-ethenyl-1H-imidazol-3-ium  ligand  14  7  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_NVI
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
 NVI  N1   N  NR5   1  -0.450   0.2965  -0.1809   0.0106
 NVI  C2   C  CR15  0   0.282  -0.6862  -1.0763   0.0141
 NVI  N3   N  NR15  0  -0.568  -1.8325  -0.4268   0.0205
 NVI  C4   C  CR15  0  -0.052  -1.5984   0.9218   0.0203
 NVI  C5   C  CR15  0  -0.084  -0.2563   1.0820   0.0145
 NVI  C6   C  C1    0   0.032   1.6672  -0.5271   0.0028
 NVI  C7   C  C2    0  -0.563   2.6515   0.3530  -0.0460
 NVI  H2   H  HCR5  0   0.374  -0.5640  -2.1459   0.0127
 NVI  HN3  H  HNR5  0   0.465  -2.7413  -0.8699   0.0230
 NVI  H4   H  HCR5  0   0.337  -2.3923   1.6466   0.0243
 NVI  H5   H  HCR5  0   0.341   0.3367   1.9788   0.0155
 NVI  H6   H  H     0   0.316   1.8340  -1.5937   0.0408
 NVI  H71  H  H     0   0.286   3.6694  -0.0051  -0.0455
 NVI  H72  H  H     0   0.285   2.5036   1.4229  -0.0879

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
 NVI  N1  C2   aromatic  1.329  0.020  1.329
 NVI  N1  C5   aromatic  1.379  0.020  1.379
 NVI  N1  C6   single    1.414  0.020  1.414
 NVI  C2  N3   aromatic  1.318  0.020  1.318
 NVI  C2  H2   single    0.930  0.020  1.080
 NVI  N3  C4   aromatic  1.369  0.020  1.369
 NVI  N3  HN3  single    0.860  0.020  1.020
 NVI  C4  C5   aromatic  1.352  0.020  1.352
 NVI  C4  H4   single    0.930  0.020  1.080
 NVI  C5  H5   single    0.930  0.020  1.080
 NVI  C6  C7   double    1.321  0.020  1.321
 NVI  C6  H6   single    0.930  0.020  1.080
 NVI  C7  H71  single    0.930  0.020  1.080
 NVI  C7  H72  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
 NVI  C6   N1  C5   127.82  3.000
 NVI  C6   N1  C2   123.49  3.000
 NVI  C5   N1  C2   108.69  3.000
 NVI  H2   C2  N3   126.05  3.000
 NVI  H2   C2  N1   125.82  3.000
 NVI  N3   C2  N1   108.13  3.000
 NVI  HN3  N3  C4   125.84  3.000
 NVI  HN3  N3  C2   124.47  3.000
 NVI  C4   N3  C2   109.69  3.000
 NVI  H4   C4  C5   130.80  3.000
 NVI  H4   C4  N3   122.55  3.000
 NVI  C5   C4  N3   106.65  3.000
 NVI  H5   C5  C4   130.28  3.000
 NVI  H5   C5  N1   122.88  3.000
 NVI  C4   C5  N1   106.84  3.000
 NVI  H6   C6  C7   122.95  3.000
 NVI  H6   C6  N1   113.04  3.000
 NVI  C7   C6  N1   124.01  3.000
 NVI  H72  C7  H71  117.23  3.000
 NVI  H72  C7  C6   123.97  3.000
 NVI  H71  C7  C6   118.79  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
 NVI  CONST_01  C4   N3  C2  N1    0.00   0.0  0
 NVI  CONST_02  N3   C4  C5  N1    0.00   0.0  0
 NVI  CONST_03  C4   C5  N1  C2    0.00   0.0  0
 NVI  CONST_04  C5   C4  N3  C2    0.00   0.0  0
 NVI  CONST_05  C5   N1  C2  N3    0.00   0.0  0
 NVI  CONST_06  C6   N1  C2  N3  180.00   0.0  0
 NVI  CONST_07  C6   N1  C5  C4  180.00   0.0  0
 NVI  CONST_08  HN3  N3  C2  N1  180.00   0.0  0
 NVI  CONST_09  H4   C4  C5  N1  180.00   0.0  0
 NVI  CONST_10  H5   C5  N1  C2  180.00   0.0  0
 NVI  CONST_11  H2   C2  N3  C4  180.00   0.0  0
 NVI  Var_01    C7   C6  N1  C2  177.63  30.0  2
 NVI  Var_02    H71  C7  C6  N1  179.85   0.0  2

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
 NVI  plan-1  N1   0.020
 NVI  plan-1  C2   0.020
 NVI  plan-1  N3   0.020
 NVI  plan-1  C4   0.020
 NVI  plan-1  C5   0.020
 NVI  plan-1  C6   0.020
 NVI  plan-1  H2   0.020
 NVI  plan-1  HN3  0.020
 NVI  plan-1  H4   0.020
 NVI  plan-1  H5   0.020
 NVI  plan-2  N1   0.020
 NVI  plan-2  C6   0.020
 NVI  plan-2  C7   0.020
 NVI  plan-2  H6   0.020
 NVI  plan-2  H71  0.020
 NVI  plan-2  H72  0.020

