# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 19:47:46 2020
#   Inital geometry file: a 46 line input string
#   Ligand name: 1H-imidazo[1,2-a]pyridin-4-ium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [nH]1cc[n+]2ccccc12
#
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
 MPI  MPI  1H-imidazo[1,2-a]pyridin-4-ium  ligand  16  9  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MPI
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
 MPI  N1   N  N     1  -0.515   0.2425   0.6824   0.0051
 MPI  C2   C  CR56  0   0.721   0.2589  -0.6778   0.0132
 MPI  C3   C  CR16  0  -0.369  -0.9280  -1.4139   0.0092
 MPI  C4   C  CR16  0  -0.122  -2.1017  -0.7128  -0.0020
 MPI  C5   C  CR16  0  -0.380  -2.0991   0.6999  -0.0103
 MPI  C6   C  CR16  0   0.074  -0.9261   1.3825  -0.0068
 MPI  N7   N  NR15  0  -0.646   1.5447  -1.0480   0.0243
 MPI  C8   C  CR15  0  -0.055   2.3421   0.0600   0.0233
 MPI  C9   C  CR15  0  -0.101   1.5444   1.1498   0.0117
 MPI  H3   H  HCR6  0   0.318  -0.8935  -2.4932   0.0160
 MPI  H4   H  HCR6  0   0.304  -3.0428  -1.2441  -0.0052
 MPI  H5   H  HCR6  0   0.305  -3.0266   1.2523  -0.0201
 MPI  H6   H  HCR6  0   0.339  -0.8440   2.4580  -0.0140
 MPI  HN7  H  HNR5  0   0.457   1.8680  -2.0045   0.0308
 MPI  H8   H  HCR5  0   0.332   3.4155  -0.0100   0.0297
 MPI  H9   H  HCR5  0   0.340   1.7754   2.2000   0.0065

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
 MPI  N1  C2   aromatic  1.360  0.020  1.360
 MPI  N1  C6   aromatic  1.362  0.020  1.362
 MPI  N1  C9   aromatic  1.383  0.020  1.383
 MPI  C2  C3   aromatic  1.397  0.020  1.397
 MPI  C2  N7   aromatic  1.338  0.020  1.338
 MPI  C3  C4   aromatic  1.367  0.020  1.367
 MPI  C3  H3   single    0.930  0.020  1.080
 MPI  C4  C5   aromatic  1.413  0.020  1.413
 MPI  C4  H4   single    0.930  0.020  1.080
 MPI  C5  C6   aromatic  1.357  0.020  1.357
 MPI  C5  H5   single    0.930  0.020  1.080
 MPI  C6  H6   single    0.930  0.020  1.080
 MPI  N7  C8   aromatic  1.365  0.020  1.365
 MPI  N7  HN7  single    0.860  0.020  1.020
 MPI  C8  C9   aromatic  1.351  0.020  1.351
 MPI  C8  H8   single    0.930  0.020  1.080
 MPI  C9  H9   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
 MPI  C9   N1  C6  129.33  3.000
 MPI  C9   N1  C2  109.05  3.000
 MPI  C6   N1  C2  121.62  3.000
 MPI  N7   C2  C3  132.13  3.000
 MPI  N7   C2  N1  106.75  3.000
 MPI  C3   C2  N1  121.12  3.000
 MPI  H3   C3  C4  122.68  3.000
 MPI  H3   C3  C2  119.98  3.000
 MPI  C4   C3  C2  117.34  3.000
 MPI  H4   C4  C5  119.55  3.000
 MPI  H4   C4  C3  119.70  3.000
 MPI  C5   C4  C3  120.75  3.000
 MPI  H5   C5  C6  119.03  3.000
 MPI  H5   C5  C4  120.68  3.000
 MPI  C6   C5  C4  120.30  3.000
 MPI  H6   C6  C5  124.56  3.000
 MPI  H6   C6  N1  116.56  3.000
 MPI  C5   C6  N1  118.88  3.000
 MPI  HN7  N7  C8  125.58  3.000
 MPI  HN7  N7  C2  124.74  3.000
 MPI  C8   N7  C2  109.68  3.000
 MPI  H8   C8  C9  129.93  3.000
 MPI  H8   C8  N7  122.01  3.000
 MPI  C9   C8  N7  108.06  3.000
 MPI  H9   C9  C8  131.40  3.000
 MPI  H9   C9  N1  122.15  3.000
 MPI  C8   C9  N1  106.46  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
 MPI  CONST_01  C4   C3  C2  N1    0.00  0.0  0
 MPI  CONST_02  C8   N7  C2  N1    0.00  0.0  0
 MPI  CONST_03  C4   C5  C6  N1    0.00  0.0  0
 MPI  CONST_04  N7   C8  C9  N1    0.00  0.0  0
 MPI  CONST_05  C5   C6  N1  C2    0.00  0.0  0
 MPI  CONST_06  C8   C9  N1  C2    0.00  0.0  0
 MPI  CONST_07  C5   C4  C3  C2    0.00  0.0  0
 MPI  CONST_08  C9   C8  N7  C2    0.00  0.0  0
 MPI  CONST_09  C6   N1  C2  C3    0.00  0.0  0
 MPI  CONST_10  C9   N1  C2  C3  180.00  0.0  0
 MPI  CONST_11  C8   N7  C2  C3  180.00  0.0  0
 MPI  CONST_12  C6   C5  C4  C3    0.00  0.0  0
 MPI  CONST_13  N7   C2  C3  C4  180.00  0.0  0
 MPI  CONST_14  C9   N1  C6  C5  180.00  0.0  0
 MPI  CONST_15  N7   C2  N1  C6  180.00  0.0  0
 MPI  CONST_16  C8   C9  N1  C6  180.00  0.0  0
 MPI  CONST_17  C9   N1  C2  N7    0.00  0.0  0
 MPI  CONST_18  H3   C3  C2  N1  180.00  0.0  0
 MPI  CONST_19  HN7  N7  C2  N1  180.00  0.0  0
 MPI  CONST_20  H5   C5  C6  N1  180.00  0.0  0
 MPI  CONST_21  H8   C8  C9  N1  180.00  0.0  0
 MPI  CONST_22  H6   C6  N1  C2  180.00  0.0  0
 MPI  CONST_23  H9   C9  N1  C2  180.00  0.0  0
 MPI  CONST_24  H4   C4  C3  C2  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
 MPI  plan-1  N1   0.020
 MPI  plan-1  C2   0.020
 MPI  plan-1  C3   0.020
 MPI  plan-1  C4   0.020
 MPI  plan-1  C5   0.020
 MPI  plan-1  C6   0.020
 MPI  plan-1  N7   0.020
 MPI  plan-1  C8   0.020
 MPI  plan-1  C9   0.020
 MPI  plan-1  H3   0.020
 MPI  plan-1  H4   0.020
 MPI  plan-1  H5   0.020
 MPI  plan-1  H6   0.020
 MPI  plan-1  HN7  0.020
 MPI  plan-1  H8   0.020
 MPI  plan-1  H9   0.020

