# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 17:23:46 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: 2,6-dimethyl-3-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc2nc(C)c(n2c1)c3[nH]ncc3
#
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
 6P4  6P4  2,6-dimethyl-3-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridine  ligand  28  16  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6P4
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
 6P4  C10  C  CR15  0  -0.523   1.8951  -1.5643  -0.7397
 6P4  C13  C  CR16  0  -0.170  -3.4641  -0.0482   0.0392
 6P4  C15  C  CR15  0  -0.098   3.1875  -1.9567  -0.3614
 6P4  N1   N  N     0  -0.564  -0.7447   0.1613  -0.0271
 6P4  C2   C  CR5   0   0.248   0.5754   0.5549  -0.0626
 6P4  C3   C  CR56  0   0.520  -1.5018   1.3133  -0.0445
 6P4  C4   C  CR16  0  -0.012  -1.3052  -1.0823   0.0443
 6P4  C5   C  CR5   0   0.359   1.6848  -0.3695  -0.0737
 6P4  C6   C  CR5   0   0.107   0.5399   1.9374  -0.0987
 6P4  N7   N  N     0  -0.486  -0.7325   2.3890  -0.0875
 6P4  C8   C  CR16  0  -0.402  -2.9041   1.1927  -0.0179
 6P4  C9   C  CR6   0  -0.048  -2.6573  -1.2198   0.0796
 6P4  N11  N  NR15  0  -0.500   2.8172  -0.1440   0.6280
 6P4  C12  C  CH3   0  -0.769   1.7004   2.8695  -0.1499
 6P4  C14  C  CH3   0  -0.721  -3.2929  -2.5737   0.1676
 6P4  N16  N  N     0  -0.257   3.7365  -1.0853   0.4649
 6P4  H1   H  HCR5  0   0.274   1.2277  -2.0622  -1.4232
 6P4  H3   H  HCR5  0   0.264   3.7329  -2.8360  -0.6693
 6P4  H4   H  HCR6  0   0.301  -0.6247  -1.9203   0.0807
 6P4  H5   H  HCR6  0   0.278  -3.5063   2.0900  -0.0407
 6P4  H6   H  HNR5  0   0.421   2.9964   0.6234   1.2569
 6P4  H7   H  HCH3  0   0.259   1.4168   3.7954  -0.6476
 6P4  H8   H  HCH3  0   0.256   2.0509   3.1303   0.8510
 6P4  H9   H  HCH3  0   0.247   2.5429   2.4393  -0.6908
 6P4  H10  H  HCH3  0   0.251  -3.8789  -2.6692   1.0829
 6P4  H11  H  HCH3  0   0.250  -3.9733  -2.7401  -0.6686
 6P4  H12  H  HCH3  0   0.248  -2.5497  -3.3693   0.1599
 6P4  H2   H  HCR6  0   0.267  -4.5415  -0.1519   0.0584

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
 6P4  N16  N11  aromatic  1.326  0.020  1.326
 6P4  N16  C15  aromatic  1.320  0.020  1.320
 6P4  N11  C5   aromatic  1.351  0.020  1.351
 6P4  C15  C10  aromatic  1.403  0.020  1.403
 6P4  C5   C10  aromatic  1.384  0.020  1.384
 6P4  C5   C2   single    1.444  0.020  1.444
 6P4  C12  C6   single    1.489  0.020  1.489
 6P4  C2   C6   aromatic  1.383  0.020  1.383
 6P4  C2   N1   aromatic  1.378  0.020  1.378
 6P4  C6   N7   aromatic  1.350  0.020  1.350
 6P4  N1   C4   aromatic  1.366  0.020  1.366
 6P4  N1   C3   aromatic  1.379  0.020  1.379
 6P4  N7   C3   aromatic  1.323  0.020  1.323
 6P4  C4   C9   aromatic  1.360  0.020  1.360
 6P4  C3   C8   aromatic  1.408  0.020  1.408
 6P4  C9   C14  single    1.498  0.020  1.498
 6P4  C9   C13  aromatic  1.423  0.020  1.423
 6P4  C8   C13  aromatic  1.363  0.020  1.363
 6P4  C10  H1   single    0.930  0.020  1.080
 6P4  C13  H2   single    0.930  0.020  1.080
 6P4  C15  H3   single    0.930  0.020  1.080
 6P4  C4   H4   single    0.930  0.020  1.080
 6P4  C8   H5   single    0.930  0.020  1.080
 6P4  N11  H6   single    0.860  0.020  1.020
 6P4  C12  H7   single    0.970  0.020  1.090
 6P4  C12  H8   single    0.970  0.020  1.090
 6P4  C12  H9   single    0.970  0.020  1.090
 6P4  C14  H10  single    0.970  0.020  1.090
 6P4  C14  H11  single    0.970  0.020  1.090
 6P4  C14  H12  single    0.970  0.020  1.090

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
 6P4  H1   C10  C5   127.61  3.000
 6P4  H1   C10  C15  127.78  3.000
 6P4  C5   C10  C15  104.58  3.000
 6P4  H2   C13  C9   119.01  3.000
 6P4  H2   C13  C8   119.80  3.000
 6P4  C9   C13  C8   121.19  3.000
 6P4  H3   C15  N16  120.40  3.000
 6P4  H3   C15  C10  128.06  3.000
 6P4  N16  C15  C10  111.54  3.000
 6P4  C4   N1   C3   122.42  3.000
 6P4  C3   N1   C2   106.68  3.000
 6P4  C4   N1   C2   130.88  3.000
 6P4  C6   C2   C5   131.25  3.000
 6P4  C6   C2   N1   105.16  3.000
 6P4  C5   C2   N1   123.59  3.000
 6P4  C8   C3   N7   130.50  3.000
 6P4  C8   C3   N1   118.37  3.000
 6P4  N7   C3   N1   111.13  3.000
 6P4  H4   C4   C9   123.18  3.000
 6P4  H4   C4   N1   116.72  3.000
 6P4  C9   C4   N1   120.10  3.000
 6P4  N11  C5   C2   122.21  3.000
 6P4  C2   C5   C10  132.31  3.000
 6P4  N11  C5   C10  105.47  3.000
 6P4  C12  C6   N7   121.68  3.000
 6P4  N7   C6   C2   110.99  3.000
 6P4  C12  C6   C2   127.32  3.000
 6P4  C6   N7   C3   106.04  3.000
 6P4  H5   C8   C3   118.91  3.000
 6P4  H5   C8   C13  121.87  3.000
 6P4  C3   C8   C13  119.22  3.000
 6P4  C14  C9   C4   120.99  3.000
 6P4  C14  C9   C13  120.34  3.000
 6P4  C4   C9   C13  118.68  3.000
 6P4  H6   N11  N16  119.59  3.000
 6P4  H6   N11  C5   126.87  3.000
 6P4  N16  N11  C5   113.50  3.000
 6P4  H9   C12  H8   107.52  3.000
 6P4  H9   C12  H7   108.08  3.000
 6P4  H8   C12  H7   107.43  3.000
 6P4  H9   C12  C6   111.86  3.000
 6P4  H8   C12  C6   111.59  3.000
 6P4  H7   C12  C6   110.18  3.000
 6P4  H12  C14  H11  107.99  3.000
 6P4  H12  C14  H10  107.98  3.000
 6P4  H11  C14  H10  107.14  3.000
 6P4  H12  C14  C9   111.74  3.000
 6P4  H11  C14  C9   110.94  3.000
 6P4  H10  C14  C9   110.87  3.000
 6P4  N11  N16  C15  104.91  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
 6P4  CONST_01  N11  N16  C15  C10    0.00   0.0  0
 6P4  CONST_02  N16  N11  C5   C10    0.00   0.0  0
 6P4  CONST_05  N1   C4   C9   C13    0.00   0.0  0
 6P4  CONST_06  N1   C3   C8   C13    0.00   0.0  0
 6P4  CONST_07  N7   C3   C8   C13  180.00   0.0  0
 6P4  CONST_08  C5   N11  N16  C15    0.00   0.0  0
 6P4  CONST_09  N11  C5   C10  C15    0.00   0.0  0
 6P4  CONST_10  C2   C5   C10  C15  180.00   0.0  0
 6P4  CONST_12  N7   C6   C2   N1     0.00   0.0  0
 6P4  CONST_13  C6   N7   C3   N1     0.00   0.0  0
 6P4  CONST_14  N16  N11  C5   C2   180.00   0.0  0
 6P4  CONST_15  C3   N7   C6   C2     0.00   0.0  0
 6P4  CONST_16  C9   C4   N1   C2   180.00   0.0  0
 6P4  CONST_17  N7   C3   N1   C2     0.00   0.0  0
 6P4  CONST_18  C8   C3   N1   C2   180.00   0.0  0
 6P4  CONST_19  C5   C2   N1   C3   180.00   0.0  0
 6P4  CONST_20  C6   C2   N1   C3     0.00   0.0  0
 6P4  CONST_21  C9   C4   N1   C3     0.00   0.0  0
 6P4  CONST_22  C9   C13  C8   C3     0.00   0.0  0
 6P4  CONST_23  C5   C2   N1   C4     0.00   0.0  0
 6P4  CONST_24  C6   C2   N1   C4   180.00   0.0  0
 6P4  CONST_25  N7   C3   N1   C4   180.00   0.0  0
 6P4  CONST_26  C8   C3   N1   C4     0.00   0.0  0
 6P4  CONST_27  C8   C13  C9   C4     0.00   0.0  0
 6P4  CONST_28  N16  C15  C10  C5     0.00   0.0  0
 6P4  CONST_29  N7   C6   C2   C5   180.00   0.0  0
 6P4  CONST_31  C8   C3   N7   C6   180.00   0.0  0
 6P4  CONST_32  C12  C6   C2   N1   180.00   0.0  0
 6P4  CONST_33  C14  C9   C4   N1   180.00   0.0  0
 6P4  CONST_34  C12  C6   N7   C3   180.00   0.0  0
 6P4  CONST_35  C12  C6   C2   C5     0.00   0.0  0
 6P4  CONST_36  C14  C9   C13  C8   180.00   0.0  0
 6P4  CONST_37  H6   N11  C5   C10  180.00   0.0  0
 6P4  CONST_38  H4   C4   C9   C13  180.00   0.0  0
 6P4  CONST_39  H5   C8   C3   N1   180.00   0.0  0
 6P4  CONST_40  H1   C10  C5   C2     0.00   0.0  0
 6P4  CONST_41  H2   C13  C8   C3   180.00   0.0  0
 6P4  CONST_42  H3   C15  C10  C5   180.00   0.0  0
 6P4  Var_01    H10  C14  C9   C13  -61.19  30.0  2
 6P4  Var_02    H7   C12  C6   C2   152.04  30.0  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
 6P4  plan-1  C10  0.020
 6P4  plan-1  C15  0.020
 6P4  plan-1  C2   0.020
 6P4  plan-1  C5   0.020
 6P4  plan-1  N11  0.020
 6P4  plan-1  N16  0.020
 6P4  plan-1  H1   0.020
 6P4  plan-1  H3   0.020
 6P4  plan-1  H6   0.020
 6P4  plan-2  C13  0.020
 6P4  plan-2  N1   0.020
 6P4  plan-2  C2   0.020
 6P4  plan-2  C3   0.020
 6P4  plan-2  C4   0.020
 6P4  plan-2  C5   0.020
 6P4  plan-2  C6   0.020
 6P4  plan-2  N7   0.020
 6P4  plan-2  C8   0.020
 6P4  plan-2  C9   0.020
 6P4  plan-2  C12  0.020
 6P4  plan-2  C14  0.020
 6P4  plan-2  H4   0.020
 6P4  plan-2  H5   0.020
 6P4  plan-2  H2   0.020

