# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 04:21:42 2022
#   Inital geometry file: a 67 line input string
#   Ligand name: 2-methyl-3-(1~{H}-pyrazol-5-yl)imidazo[1,2-a]pyridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nc2ccccn2c1c3[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
 9TI  9TI  "2-methyl-3-(1~{H}-pyrazol-5-yl)imidazo[1,2-a]pyridine"
  ligand  25  15  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9TI
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
 9TI  C6   C  CH3   0  -0.748  -1.2136  -19.7769  3.7898
 9TI  C4   C  CR5   0   0.104  -2.3579  -19.4613  4.6861
 9TI  N3   N  N     0  -0.484  -2.4560  -18.2728  5.3229
 9TI  C2   C  CR56  0   0.526  -3.5767  -18.3235  6.0213
 9TI  C15  C  CR16  0  -0.406  -4.1674  -17.3631  6.8656
 9TI  C14  C  CR16  0  -0.151  -5.3558  -17.6487  7.4709
 9TI  C13  C  CR16  0  -0.392  -5.9900  -18.8955  7.2444
 9TI  C12  C  CR16  0   0.031  -5.4133  -19.8195  6.4350
 9TI  N1   N  N     0  -0.556  -4.2162  -19.5372  5.8465
 9TI  C5   C  CR5   0   0.253  -3.4294  -20.2774  4.9879
 9TI  C7   C  CR5   0   0.351  -3.7434  -21.6152  4.5339
 9TI  N11  N  NR15  0  -0.488  -4.0520  -22.6457  5.3553
 9TI  N10  N  N     0  -0.256  -4.2718  -23.7822  4.7106
 9TI  C9   C  CR15  0  -0.090  -4.0975  -23.4915  3.4340
 9TI  C8   C  CR15  0  -0.525  -3.7659  -22.1399  3.2571
 9TI  H1   H  HCH3  0   0.250  -0.2802  -19.4136  4.2191
 9TI  H2   H  HCH3  0   0.244  -1.1216  -20.8482  3.6195
 9TI  H3   H  HCH3  0   0.251  -1.3333  -19.2974  2.8163
 9TI  H4   H  HCR6  0   0.278  -3.6628  -16.4178  7.0088
 9TI  H5   H  HCR6  0   0.273  -5.8226  -16.9237  8.1232
 9TI  H6   H  HCR6  0   0.280  -6.9375  -19.1257  7.7090
 9TI  H7   H  HCR6  0   0.306  -5.8560  -20.7809  6.2216
 9TI  H8   H  HNR5  0   0.422  -4.0809  -22.6342  6.3637
 9TI  H9   H  HCR5  0   0.261  -4.2224  -24.2533  2.6796
 9TI  H10  H  HCR5  0   0.266  -3.5835  -21.6104  2.3369

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
 9TI  C9   C8   aromatic  1.403  0.020  1.403
 9TI  C9   N10  aromatic  1.321  0.020  1.321
 9TI  C6   C4   single    1.487  0.020  1.487
 9TI  C8   C7   aromatic  1.381  0.020  1.381
 9TI  N10  N11  aromatic  1.325  0.020  1.325
 9TI  C4   C5   aromatic  1.380  0.020  1.380
 9TI  C4   N3   aromatic  1.352  0.020  1.352
 9TI  C7   C5   single    1.447  0.020  1.447
 9TI  C7   N11  aromatic  1.353  0.020  1.353
 9TI  C5   N1   aromatic  1.380  0.020  1.380
 9TI  N3   C2   aromatic  1.321  0.020  1.321
 9TI  N1   C2   aromatic  1.383  0.020  1.383
 9TI  N1   C12  aromatic  1.364  0.020  1.364
 9TI  C2   C15  aromatic  1.409  0.020  1.409
 9TI  C12  C13  aromatic  1.357  0.020  1.357
 9TI  C15  C14  aromatic  1.364  0.020  1.364
 9TI  C13  C14  aromatic  1.417  0.020  1.417
 9TI  C6   H1   single    0.970  0.020  1.090
 9TI  C6   H2   single    0.970  0.020  1.090
 9TI  C6   H3   single    0.970  0.020  1.090
 9TI  C15  H4   single    0.930  0.020  1.080
 9TI  C14  H5   single    0.930  0.020  1.080
 9TI  C13  H6   single    0.930  0.020  1.080
 9TI  C12  H7   single    0.930  0.020  1.080
 9TI  N11  H8   single    0.860  0.020  1.020
 9TI  C9   H9   single    0.930  0.020  1.080
 9TI  C8   H10  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
 9TI  H3   C6   H2   107.58  3.000
 9TI  H3   C6   H1   107.38  3.000
 9TI  H2   C6   H1   108.50  3.000
 9TI  H3   C6   C4   111.09  3.000
 9TI  H2   C6   C4   111.60  3.000
 9TI  H1   C6   C4   110.53  3.000
 9TI  C5   C4   N3   111.13  3.000
 9TI  N3   C4   C6   121.75  3.000
 9TI  C5   C4   C6   127.12  3.000
 9TI  C2   N3   C4   106.07  3.000
 9TI  N1   C2   C15  118.70  3.000
 9TI  C15  C2   N3   130.26  3.000
 9TI  N1   C2   N3   111.04  3.000
 9TI  H4   C15  C14  122.07  3.000
 9TI  H4   C15  C2   118.67  3.000
 9TI  C14  C15  C2   119.25  3.000
 9TI  H5   C14  C13  119.55  3.000
 9TI  H5   C14  C15  120.23  3.000
 9TI  C13  C14  C15  120.22  3.000
 9TI  H6   C13  C12  118.96  3.000
 9TI  H6   C13  C14  120.76  3.000
 9TI  C12  C13  C14  120.28  3.000
 9TI  H7   C12  N1   117.32  3.000
 9TI  H7   C12  C13  123.36  3.000
 9TI  N1   C12  C13  119.31  3.000
 9TI  C5   N1   C12  131.16  3.000
 9TI  C12  N1   C2   122.22  3.000
 9TI  C5   N1   C2   106.60  3.000
 9TI  C7   C5   N1   124.57  3.000
 9TI  N1   C5   C4   105.16  3.000
 9TI  C7   C5   C4   130.27  3.000
 9TI  C8   C7   N11  105.56  3.000
 9TI  N11  C7   C5   124.25  3.000
 9TI  C8   C7   C5   130.16  3.000
 9TI  H8   N11  N10  119.43  3.000
 9TI  H8   N11  C7   127.19  3.000
 9TI  N10  N11  C7   113.30  3.000
 9TI  C9   N10  N11  105.05  3.000
 9TI  H9   C9   C8   128.26  3.000
 9TI  H9   C9   N10  120.33  3.000
 9TI  C8   C9   N10  111.42  3.000
 9TI  H10  C8   C9   128.41  3.000
 9TI  H10  C8   C7   126.90  3.000
 9TI  C9   C8   C7   104.68  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
 9TI  CONST_03  C2   N1   C5   C4      0.00   0.0  0
 9TI  CONST_04  C12  N1   C5   C4    180.00   0.0  0
 9TI  CONST_05  N1   C2   N3   C4      0.00   0.0  0
 9TI  CONST_06  C15  C2   N3   C4    180.00   0.0  0
 9TI  CONST_07  C7   C5   C4   N3    180.00   0.0  0
 9TI  CONST_08  N1   C5   C4   N3      0.00   0.0  0
 9TI  CONST_09  C5   N1   C2   N3      0.00   0.0  0
 9TI  CONST_10  C12  N1   C2   N3    180.00   0.0  0
 9TI  CONST_11  C14  C15  C2   N3    180.00   0.0  0
 9TI  CONST_12  C5   C4   N3   C2      0.00   0.0  0
 9TI  CONST_13  C7   C5   N1   C2    180.00   0.0  0
 9TI  CONST_14  C13  C12  N1   C2      0.00   0.0  0
 9TI  CONST_15  C13  C14  C15  C2      0.00   0.0  0
 9TI  CONST_16  C5   N1   C2   C15   180.00   0.0  0
 9TI  CONST_17  C12  N1   C2   C15     0.00   0.0  0
 9TI  CONST_18  C12  C13  C14  C15     0.00   0.0  0
 9TI  CONST_19  N1   C2   C15  C14     0.00   0.0  0
 9TI  CONST_20  N1   C12  C13  C14     0.00   0.0  0
 9TI  CONST_21  C5   N1   C12  C13   180.00   0.0  0
 9TI  CONST_22  C7   C5   N1   C12     0.00   0.0  0
 9TI  CONST_25  C9   C8   C7   C5    180.00   0.0  0
 9TI  CONST_26  N10  N11  C7   C5    180.00   0.0  0
 9TI  CONST_27  N10  C9   C8   C7      0.00   0.0  0
 9TI  CONST_28  C9   N10  N11  C7      0.00   0.0  0
 9TI  CONST_29  C8   C9   N10  N11     0.00   0.0  0
 9TI  CONST_30  C9   C8   C7   N11     0.00   0.0  0
 9TI  CONST_31  C8   C7   N11  N10     0.00   0.0  0
 9TI  CONST_32  C7   C5   C4   C6      0.00   0.0  0
 9TI  CONST_33  N1   C5   C4   C6    180.00   0.0  0
 9TI  CONST_34  C2   N3   C4   C6    180.00   0.0  0
 9TI  CONST_35  H4   C15  C2   N3      0.00   0.0  0
 9TI  CONST_36  H7   C12  N1   C2    180.00   0.0  0
 9TI  CONST_37  H5   C14  C15  C2    180.00   0.0  0
 9TI  CONST_38  H6   C13  C14  C15   180.00   0.0  0
 9TI  CONST_39  H7   C12  C13  C14   180.00   0.0  0
 9TI  CONST_40  H4   C15  C14  C13   180.00   0.0  0
 9TI  CONST_41  H5   C14  C13  C12   180.00   0.0  0
 9TI  CONST_42  H4   C15  C2   N1    180.00   0.0  0
 9TI  CONST_43  H6   C13  C12  N1    180.00   0.0  0
 9TI  CONST_44  H10  C8   C7   C5      0.00   0.0  0
 9TI  CONST_45  H8   N11  C7   C5      0.00   0.0  0
 9TI  CONST_46  H7   C12  N1   C5      0.00   0.0  0
 9TI  CONST_47  H9   C9   C8   C7    180.00   0.0  0
 9TI  CONST_48  H9   C9   N10  N11   180.00   0.0  0
 9TI  CONST_49  H10  C8   C7   N11   180.00   0.0  0
 9TI  CONST_50  H10  C8   C9   N10   180.00   0.0  0
 9TI  CONST_51  H8   N11  N10  C9    180.00   0.0  0
 9TI  CONST_52  H8   N11  C7   C8    180.00   0.0  0
 9TI  Var_01    H1   C6   C4   N3     40.98  30.0  2
 9TI  Var_02    H2   C6   C4   N3    161.83  30.0  2
 9TI  Var_03    H3   C6   C4   N3    -78.11  30.0  2
 9TI  Var_04    H1   C6   C4   C5   -139.08  30.0  2
 9TI  Var_05    H2   C6   C4   C5    -18.23  30.0  2
 9TI  Var_06    H3   C6   C4   C5    101.82  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
 9TI  plan-1  C5   0.020
 9TI  plan-1  C7   0.020
 9TI  plan-1  N11  0.020
 9TI  plan-1  N10  0.020
 9TI  plan-1  C9   0.020
 9TI  plan-1  C8   0.020
 9TI  plan-1  H8   0.020
 9TI  plan-1  H9   0.020
 9TI  plan-1  H10  0.020
 9TI  plan-2  C6   0.020
 9TI  plan-2  C4   0.020
 9TI  plan-2  N3   0.020
 9TI  plan-2  C2   0.020
 9TI  plan-2  C15  0.020
 9TI  plan-2  C12  0.020
 9TI  plan-2  N1   0.020
 9TI  plan-2  C5   0.020
 9TI  plan-2  C7   0.020

