# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 20:17:17 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: 4-tert-butyl-N-[6-(1H-imidazol-1-yl)imidazo[1,2-a]pyridin-2-yl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1ccc(cc1)C(=O)Nc2cn3cc(ccc3n2)n4ccnc4
#
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
 IM6  IM6  4-tert-butyl-N-[6-(1H-imidazol-1-yl)imidazo[1,2-a]pyridin-2-yl]benzamide  ligand  48  27  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_IM6
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
 IM6  N1   N  N     0  -0.444  -8.0556  -1.3239  -0.9290
 IM6  N3   N  NR5   0  -0.524  -6.3600  -0.2112  -0.0689
 IM6  C4   C  CR15  0  -0.114  -7.4245  -0.0086   0.7735
 IM6  C5   C  CR15  0  -0.211  -8.4573  -0.7065   0.2236
 IM6  C6   C  CR6   0   0.192  -5.0613   0.3113   0.0799
 IM6  C7   C  CR16  0   0.026  -3.9889  -0.5146  -0.0586
 IM6  C10  C  CR16  0  -0.390  -3.6227   2.1940   0.5037
 IM6  C13  C  CR5   0   0.345  -0.6136   0.4110   0.1658
 IM6  C17  C  CR6   0  -0.067   3.0066  -0.4841  -0.0666
 IM6  C20  C  CR6   0   0.200   5.8145  -0.1742  -0.0639
 IM6  C21  C  CR16  0  -0.298   5.2170  -1.4160   0.1747
 IM6  C22  C  CR16  0  -0.250   3.8445  -1.5741   0.1667
 IM6  C28  C  CH3   0  -0.633   7.9409  -0.9681  -1.1004
 IM6  O47  O  O     0  -0.461   1.0526  -1.8135  -0.2699
 IM6  C16  C  C     0   0.534   1.5362  -0.7117  -0.0711
 IM6  C27  C  CT    0  -0.176   7.3320  -0.0466  -0.0350
 IM6  C36  C  CH3   0  -0.667   7.7979   1.3827  -0.3115
 IM6  C32  C  CH3   0  -0.631   7.8386  -0.4647   1.3523
 IM6  C19  C  CR16  0  -0.322   4.9683   0.9020  -0.3173
 IM6  C18  C  CR16  0  -0.270   3.5881   0.7537  -0.3184
 IM6  N15  N  NH1   0  -0.738   0.7681   0.3806   0.1699
 IM6  C12  C  CR15  0  -0.130  -1.5186  -0.6021  -0.0594
 IM6  N8   N  N     0  -0.517  -2.7414   0.0105   0.0525
 IM6  N14  N  N     0  -0.508  -1.2198   1.5924   0.4098
 IM6  C9   C  CR56  0   0.539  -2.5144   1.3432   0.3402
 IM6  C11  C  CR16  0  -0.180  -4.8807   1.6874   0.3658
 IM6  C2   C  CR15  0   0.088  -6.7995  -1.0081  -1.0769
 IM6  H1   H  HCR5  0   0.301  -7.3459   0.5812   1.6713
 IM6  H2   H  HCR5  0   0.259  -9.4649  -0.7966   0.5985
 IM6  H3   H  HCR6  0   0.326  -4.0649  -1.5752  -0.2478
 IM6  H4   H  HCR6  0   0.290  -3.4539   3.2392   0.7195
 IM6  H5   H  HCR6  0   0.254   5.8323  -2.2853   0.3707
 IM6  H6   H  HCR6  0   0.258   3.4202  -2.5513   0.3559
 IM6  H7   H  HCH3  0   0.231   7.6059  -0.6887  -2.1007
 IM6  H8   H  HCH3  0   0.231   9.0302  -0.8962  -1.0779
 IM6  H9   H  HCH3  0   0.230   7.6779  -2.0146  -0.9397
 IM6  H10  H  HCH3  0   0.232   7.4305   2.0857   0.4381
 IM6  H11  H  HCH3  0   0.240   8.8878   1.4237  -0.2897
 IM6  H12  H  HCH3  0   0.232   7.4788   1.7371  -1.2936
 IM6  H13  H  HCH3  0   0.230   7.5996  -1.5047   1.5761
 IM6  H14  H  HCH3  0   0.230   8.9239  -0.3588   1.4061
 IM6  H15  H  HCH3  0   0.231   7.4010   0.1559   2.1363
 IM6  H16  H  HCR6  0   0.260   5.3717   1.8828  -0.5262
 IM6  H17  H  HCR6  0   0.258   2.9838   1.6233  -0.5470
 IM6  H18  H  HNH1  0   0.419   1.2066   1.2541   0.4193
 IM6  H19  H  HCR5  0   0.309  -1.4204  -1.6495  -0.2719
 IM6  H20  H  HCR6  0   0.293  -5.7437   2.3321   0.4610
 IM6  H21  H  HCR5  0   0.291  -6.1575  -1.3030  -1.8935

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
 IM6  N1   C5   aromatic  1.368  0.020  1.368
 IM6  N1   C2   aromatic  1.304  0.020  1.304
 IM6  C5   C4   aromatic  1.362  0.020  1.362
 IM6  C2   N3   aromatic  1.358  0.020  1.358
 IM6  C4   N3   aromatic  1.372  0.020  1.372
 IM6  N3   C6   single    1.408  0.020  1.408
 IM6  C6   C11  aromatic  1.417  0.020  1.417
 IM6  C6   C7   aromatic  1.361  0.020  1.361
 IM6  C11  C10  aromatic  1.363  0.020  1.363
 IM6  C7   N8   aromatic  1.358  0.020  1.358
 IM6  C10  C9   aromatic  1.407  0.020  1.407
 IM6  N8   C9   aromatic  1.382  0.020  1.382
 IM6  N8   C12  aromatic  1.372  0.020  1.372
 IM6  C9   N14  aromatic  1.320  0.020  1.320
 IM6  C12  C13  aromatic  1.377  0.020  1.377
 IM6  N14  C13  aromatic  1.350  0.020  1.350
 IM6  C13  N15  single    1.382  0.020  1.382
 IM6  O47  C16  double    1.220  0.020  1.220
 IM6  N15  C16  single    1.357  0.020  1.357
 IM6  C16  C17  single    1.488  0.020  1.488
 IM6  C17  C22  aromatic  1.395  0.020  1.395
 IM6  C17  C18  aromatic  1.391  0.020  1.391
 IM6  C22  C21  aromatic  1.382  0.020  1.382
 IM6  C18  C19  aromatic  1.388  0.020  1.388
 IM6  C21  C20  aromatic  1.399  0.020  1.399
 IM6  C19  C20  aromatic  1.392  0.020  1.392
 IM6  C20  C27  single    1.523  0.020  1.523
 IM6  C32  C27  single    1.535  0.020  1.535
 IM6  C27  C28  single    1.535  0.020  1.535
 IM6  C27  C36  single    1.528  0.020  1.528
 IM6  C4   H1   single    0.930  0.020  1.080
 IM6  C5   H2   single    0.930  0.020  1.080
 IM6  C7   H3   single    0.930  0.020  1.080
 IM6  C10  H4   single    0.930  0.020  1.080
 IM6  C21  H5   single    0.930  0.020  1.080
 IM6  C22  H6   single    0.930  0.020  1.080
 IM6  C28  H7   single    0.970  0.020  1.090
 IM6  C28  H8   single    0.970  0.020  1.090
 IM6  C28  H9   single    0.970  0.020  1.090
 IM6  C36  H10  single    0.970  0.020  1.090
 IM6  C36  H11  single    0.970  0.020  1.090
 IM6  C36  H12  single    0.970  0.020  1.090
 IM6  C32  H13  single    0.970  0.020  1.090
 IM6  C32  H14  single    0.970  0.020  1.090
 IM6  C32  H15  single    0.970  0.020  1.090
 IM6  C19  H16  single    0.930  0.020  1.080
 IM6  C18  H17  single    0.930  0.020  1.080
 IM6  N15  H18  single    0.860  0.020  1.020
 IM6  C12  H19  single    0.930  0.020  1.080
 IM6  C11  H20  single    0.930  0.020  1.080
 IM6  C2   H21  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
 IM6  C2   N1   C5   105.62  3.000
 IM6  C2   N3   C6   126.50  3.000
 IM6  C6   N3   C4   126.57  3.000
 IM6  C2   N3   C4   106.93  3.000
 IM6  H1   C4   C5   132.24  3.000
 IM6  H1   C4   N3   122.40  3.000
 IM6  C5   C4   N3   105.34  3.000
 IM6  H2   C5   C4   127.63  3.000
 IM6  H2   C5   N1   121.97  3.000
 IM6  C4   C5   N1   110.40  3.000
 IM6  C11  C6   C7   120.63  3.000
 IM6  C7   C6   N3   119.41  3.000
 IM6  C11  C6   N3   119.96  3.000
 IM6  H3   C7   N8   117.30  3.000
 IM6  H3   C7   C6   123.95  3.000
 IM6  N8   C7   C6   118.75  3.000
 IM6  H4   C10  C11  121.59  3.000
 IM6  H4   C10  C9   119.02  3.000
 IM6  C11  C10  C9   119.37  3.000
 IM6  N14  C13  C12  112.23  3.000
 IM6  N14  C13  N15  117.88  3.000
 IM6  C12  C13  N15  129.90  3.000
 IM6  C18  C17  C16  123.29  3.000
 IM6  C18  C17  C22  118.35  3.000
 IM6  C16  C17  C22  118.35  3.000
 IM6  C19  C20  C27  122.97  3.000
 IM6  C27  C20  C21  119.79  3.000
 IM6  C19  C20  C21  117.24  3.000
 IM6  H5   C21  C22  118.27  3.000
 IM6  H5   C21  C20  120.06  3.000
 IM6  C22  C21  C20  121.67  3.000
 IM6  H6   C22  C21  119.47  3.000
 IM6  H6   C22  C17  119.97  3.000
 IM6  C21  C22  C17  120.56  3.000
 IM6  H9   C28  H8   107.50  3.000
 IM6  H9   C28  H7   107.86  3.000
 IM6  H8   C28  H7   107.95  3.000
 IM6  H9   C28  C27  112.22  3.000
 IM6  H8   C28  C27  110.00  3.000
 IM6  H7   C28  C27  111.15  3.000
 IM6  N15  C16  O47  122.13  3.000
 IM6  N15  C16  C17  115.83  3.000
 IM6  O47  C16  C17  122.04  3.000
 IM6  C32  C27  C36  108.52  3.000
 IM6  C36  C27  C28  108.36  3.000
 IM6  C32  C27  C28  109.44  3.000
 IM6  C36  C27  C20  112.25  3.000
 IM6  C28  C27  C20  109.38  3.000
 IM6  C32  C27  C20  108.85  3.000
 IM6  H12  C36  H11  107.33  3.000
 IM6  H12  C36  H10  108.08  3.000
 IM6  H11  C36  H10  107.36  3.000
 IM6  H12  C36  C27  112.16  3.000
 IM6  H11  C36  C27  109.64  3.000
 IM6  H10  C36  C27  112.06  3.000
 IM6  H15  C32  H14  107.94  3.000
 IM6  H15  C32  H13  107.88  3.000
 IM6  H14  C32  H13  107.48  3.000
 IM6  H15  C32  C27  111.22  3.000
 IM6  H14  C32  C27  110.25  3.000
 IM6  H13  C32  C27  111.90  3.000
 IM6  H16  C19  C18  117.90  3.000
 IM6  H16  C19  C20  120.64  3.000
 IM6  C18  C19  C20  121.46  3.000
 IM6  H17  C18  C19  117.97  3.000
 IM6  H17  C18  C17  121.30  3.000
 IM6  C19  C18  C17  120.71  3.000
 IM6  H18  N15  C16  119.67  3.000
 IM6  H18  N15  C13  114.60  3.000
 IM6  C16  N15  C13  125.67  3.000
 IM6  H19  C12  N8   122.24  3.000
 IM6  H19  C12  C13  133.65  3.000
 IM6  N8   C12  C13  104.11  3.000
 IM6  C9   N8   C12  107.52  3.000
 IM6  C12  N8   C7   129.74  3.000
 IM6  C9   N8   C7   122.73  3.000
 IM6  C9   N14  C13  105.40  3.000
 IM6  N14  C9   N8   110.74  3.000
 IM6  N14  C9   C10  130.71  3.000
 IM6  N8   C9   C10  118.55  3.000
 IM6  H20  C11  C10  120.40  3.000
 IM6  H20  C11  C6   119.67  3.000
 IM6  C10  C11  C6   119.93  3.000
 IM6  H21  C2   N3   121.95  3.000
 IM6  H21  C2   N1   126.34  3.000
 IM6  N3   C2   N1   111.70  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
 IM6  CONST_01  N3   C4   C5   N1     0.00   0.0  0
 IM6  CONST_02  C4   N3   C2   N1     0.00   0.0  0
 IM6  CONST_03  C6   N3   C2   N1   180.00   0.0  0
 IM6  CONST_04  C5   N1   C2   N3     0.00   0.0  0
 IM6  CONST_05  C10  C11  C6   N3   180.00   0.0  0
 IM6  CONST_06  N8   C7   C6   N3   180.00   0.0  0
 IM6  CONST_07  C2   N1   C5   C4     0.00   0.0  0
 IM6  CONST_10  C2   N3   C4   C5     0.00   0.0  0
 IM6  CONST_11  C6   N3   C4   C5   180.00   0.0  0
 IM6  CONST_12  C9   C10  C11  C6     0.00   0.0  0
 IM6  CONST_13  C9   N8   C7   C6     0.00   0.0  0
 IM6  CONST_14  C12  N8   C7   C6   180.00   0.0  0
 IM6  CONST_16  C10  C11  C6   C7     0.00   0.0  0
 IM6  CONST_17  C10  C9   N8   C7     0.00   0.0  0
 IM6  CONST_18  N14  C9   N8   C7   180.00   0.0  0
 IM6  CONST_19  C13  C12  N8   C7   180.00   0.0  0
 IM6  CONST_20  C12  N8   C9   C10  180.00   0.0  0
 IM6  CONST_21  C13  N14  C9   C10  180.00   0.0  0
 IM6  CONST_22  C9   N8   C12  C13    0.00   0.0  0
 IM6  CONST_23  N8   C9   N14  C13    0.00   0.0  0
 IM6  CONST_24  C20  C21  C22  C17    0.00   0.0  0
 IM6  CONST_25  C20  C19  C18  C17    0.00   0.0  0
 IM6  CONST_26  C18  C17  C22  C21    0.00   0.0  0
 IM6  CONST_27  C18  C19  C20  C21    0.00   0.0  0
 IM6  CONST_28  C19  C18  C17  C22    0.00   0.0  0
 IM6  CONST_29  C19  C20  C21  C22    0.00   0.0  0
 IM6  CONST_30  N14  C9   N8   C12    0.00   0.0  0
 IM6  CONST_31  C9   N14  C13  C12    0.00   0.0  0
 IM6  CONST_32  C11  C6   C7   N8     0.00   0.0  0
 IM6  CONST_33  C11  C10  C9   N8     0.00   0.0  0
 IM6  CONST_34  N14  C13  C12  N8     0.00   0.0  0
 IM6  CONST_35  C11  C10  C9   N14  180.00   0.0  0
 IM6  CONST_37  C16  C17  C22  C21  180.00   0.0  0
 IM6  CONST_38  C27  C20  C21  C22  180.00   0.0  0
 IM6  CONST_39  C19  C18  C17  C16  180.00   0.0  0
 IM6  CONST_40  C18  C19  C20  C27  180.00   0.0  0
 IM6  CONST_41  N8   C12  C13  N15  180.00   0.0  0
 IM6  CONST_42  C9   N14  C13  N15  180.00   0.0  0
 IM6  CONST_43  H1   C4   C5   N1   180.00   0.0  0
 IM6  CONST_44  H2   C5   C4   N3   180.00   0.0  0
 IM6  CONST_45  H20  C11  C6   N3     0.00   0.0  0
 IM6  CONST_46  H3   C7   C6   N3     0.00   0.0  0
 IM6  CONST_47  H21  C2   N3   C4   180.00   0.0  0
 IM6  CONST_48  H4   C10  C11  C6   180.00   0.0  0
 IM6  CONST_49  H19  C12  N8   C7     0.00   0.0  0
 IM6  CONST_50  H5   C21  C22  C17  180.00   0.0  0
 IM6  CONST_51  H16  C19  C18  C17  180.00   0.0  0
 IM6  CONST_52  H6   C22  C21  C20  180.00   0.0  0
 IM6  CONST_53  H17  C18  C19  C20  180.00   0.0  0
 IM6  CONST_54  C17  C16  N15  C13  180.00   0.0  0
 IM6  CONST_55  C12  C13  N15  C16    0.00   0.0  0
 IM6  CONST_56  N14  C13  N15  C16  180.00   0.0  0
 IM6  CONST_57  H18  N15  C13  C12  180.00   0.0  0
 IM6  CONST_58  O47  C16  N15  C13    0.00   0.0  0
 IM6  Var_01    C32  C27  C20  C21  -59.60  30.0  2
 IM6  Var_02    O47  C16  C17  C22  -21.84  30.0  2
 IM6  Var_03    H13  C32  C27  C20   61.79  30.0  3
 IM6  Var_04    H7   C28  C27  C20   61.37  30.0  3
 IM6  Var_05    H10  C36  C27  C20   61.41  30.0  3

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
 IM6  plan-1  N1   0.020
 IM6  plan-1  N3   0.020
 IM6  plan-1  C4   0.020
 IM6  plan-1  C5   0.020
 IM6  plan-1  C6   0.020
 IM6  plan-1  C2   0.020
 IM6  plan-1  H1   0.020
 IM6  plan-1  H2   0.020
 IM6  plan-1  H21  0.020
 IM6  plan-2  C17  0.020
 IM6  plan-2  C20  0.020
 IM6  plan-2  C21  0.020
 IM6  plan-2  C22  0.020
 IM6  plan-2  C16  0.020
 IM6  plan-2  C27  0.020
 IM6  plan-2  C19  0.020
 IM6  plan-2  C18  0.020
 IM6  plan-2  H5   0.020
 IM6  plan-2  H6   0.020
 IM6  plan-2  H16  0.020
 IM6  plan-2  H17  0.020
 IM6  plan-3  N3   0.020
 IM6  plan-3  C6   0.020
 IM6  plan-3  C7   0.020
 IM6  plan-3  C10  0.020
 IM6  plan-3  C13  0.020
 IM6  plan-3  N15  0.020
 IM6  plan-3  C12  0.020
 IM6  plan-3  N8   0.020
 IM6  plan-3  N14  0.020
 IM6  plan-3  C9   0.020
 IM6  plan-3  C11  0.020
 IM6  plan-3  H3   0.020
 IM6  plan-3  H4   0.020
 IM6  plan-3  H19  0.020
 IM6  plan-3  H20  0.020
 IM6  plan-4  C13  0.020
 IM6  plan-4  C17  0.020
 IM6  plan-4  O47  0.020
 IM6  plan-4  C16  0.020
 IM6  plan-4  N15  0.020
 IM6  plan-4  H18  0.020

