# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 13:47:08 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: 4-tert-butyl-N-[6-(1H-pyrazol-4-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)c4c[nH]nc4
#
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
 BH9  BH9  4-tert-butyl-N-[6-(1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-2-yl]benzamide  ligand  48  27  .  2022-07-24  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_BH9
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
 BH9  N1    N  NR15  0  -0.426   8.5372  -0.5085   0.0194
 BH9  C2    C  CR15  0  -0.009   7.5628   0.3002  -0.4189
 BH9  C4    C  CR15  0  -0.119   6.7824  -1.3604   0.7880
 BH9  N5    N  N     0  -0.259   8.0900  -1.5195   0.7527
 BH9  C6    C  CR6   0  -0.049   5.0259   0.2964  -0.1391
 BH9  C7    C  CR16  0  -0.009   3.9392  -0.4984   0.0884
 BH9  N8    N  N     0  -0.512   2.6852  -0.0016  -0.0878
 BH9  C9    C  CR56  0   0.526   2.4460   1.2897  -0.5068
 BH9  C10   C  CR16  0  -0.376   3.5505   2.1251  -0.7547
 BH9  C11   C  CR16  0  -0.214   4.8092   1.6368  -0.5703
 BH9  C12   C  CR15  0  -0.136   1.4668  -0.6117   0.0854
 BH9  C13   C  CR5   0   0.339   0.5528   0.3652  -0.2396
 BH9  C14   C  CR5   0  -0.114   6.3760  -0.2200   0.0613
 BH9  N14   N  N     0  -0.514   1.1478   1.5218  -0.6012
 BH9  N15   N  NH1   0  -0.736  -0.8301   0.3222  -0.2377
 BH9  C16   C  C     0   0.529  -1.5881  -0.7594   0.0680
 BH9  C17   C  CR6   0  -0.067  -3.0601  -0.5422   0.0514
 BH9  C18   C  CR16  0  -0.280  -3.6497   0.7026   0.2718
 BH9  C19   C  CR16  0  -0.294  -5.0262   0.8365   0.2729
 BH9  C20   C  CR6   0   0.201  -5.8700  -0.2543   0.0484
 BH9  C21   C  CR16  0  -0.326  -5.2684  -1.4930  -0.1645
 BH9  C22   C  CR16  0  -0.242  -3.8893  -1.6390  -0.1536
 BH9  C27   C  CT    0  -0.176  -7.3799  -0.0545   0.0566
 BH9  C28   C  CH3   0  -0.667  -8.1375  -1.3466  -0.2491
 BH9  C32   C  CH3   0  -0.630  -7.8095   0.4403   1.4450
 BH9  C36   C  CH3   0  -0.632  -7.7575   0.9911  -1.0018
 BH9  O47   O  O     0  -0.463  -1.0975  -1.8448   0.3319
 BH9  H2    H  HCR5  0   0.293   7.7754   1.1597  -1.0333
 BH9  H4    H  HCR5  0   0.260   6.1654  -2.0545   1.3389
 BH9  H7    H  HCR6  0   0.299   4.0030  -1.5299   0.4033
 BH9  H10   H  HCR6  0   0.280   3.3762   3.1415  -1.0784
 BH9  H11   H  HCR6  0   0.263   5.6591   2.2834  -0.7426
 BH9  H12   H  HCR5  0   0.304   1.3772  -1.6321   0.4056
 BH9  HN15  H  HNH1  0   0.418  -1.2772   1.1721  -0.5458
 BH9  H18   H  HCR6  0   0.259  -3.0484   1.5802   0.4758
 BH9  H19   H  HCR6  0   0.255  -5.4446   1.8172   0.4616
 BH9  H21   H  HCR6  0   0.257  -5.8717  -2.3726  -0.3400
 BH9  H22   H  HCR6  0   0.258  -3.4592  -2.6182  -0.3185
 BH9  H28   H  HCH3  0   0.232  -7.9442  -2.1208   0.4957
 BH9  H28A  H  HCH3  0   0.240  -9.2108  -1.1514  -0.2427
 BH9  H28B  H  HCH3  0   0.232  -7.8834  -1.7498  -1.2313
 BH9  H32   H  HCH3  0   0.230  -7.3160   1.3730   1.7202
 BH9  H32A  H  HCH3  0   0.230  -8.8864   0.6188   1.4658
 BH9  H32B  H  HCH3  0   0.230  -7.5782  -0.3000   2.2131
 BH9  H36   H  HCH3  0   0.231  -7.4472   0.6731  -1.9987
 BH9  H36A  H  HCH3  0   0.230  -8.8395   1.1354  -1.0169
 BH9  H36B  H  HCH3  0   0.229  -7.3009   1.9617  -0.8027
 BH9  HN1   H  HNR5  0   0.425   9.5250  -0.4122  -0.1538

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
 BH9  N1   C2    aromatic  1.340  0.020  1.340
 BH9  N1   N5    aromatic  1.327  0.020  1.327
 BH9  C2   C14   aromatic  1.382  0.020  1.382
 BH9  C2   H2    single    0.930  0.020  1.080
 BH9  N5   C4    aromatic  1.318  0.020  1.318
 BH9  C14  C4    aromatic  1.412  0.020  1.412
 BH9  C4   H4    single    0.930  0.020  1.080
 BH9  C14  C6    single    1.459  0.020  1.459
 BH9  C11  C6    aromatic  1.425  0.020  1.425
 BH9  C6   C7    aromatic  1.365  0.020  1.365
 BH9  C7   N8    aromatic  1.360  0.020  1.360
 BH9  C7   H7    single    0.930  0.020  1.080
 BH9  C9   N8    aromatic  1.379  0.020  1.379
 BH9  N8   C12   aromatic  1.374  0.020  1.374
 BH9  C10  C9    aromatic  1.407  0.020  1.407
 BH9  C9   N14   aromatic  1.322  0.020  1.322
 BH9  C11  C10   aromatic  1.363  0.020  1.363
 BH9  C10  H10   single    0.930  0.020  1.080
 BH9  C11  H11   single    0.930  0.020  1.080
 BH9  C12  C13   aromatic  1.377  0.020  1.377
 BH9  C12  H12   single    0.930  0.020  1.080
 BH9  N14  C13   aromatic  1.350  0.020  1.350
 BH9  C13  N15   single    1.384  0.020  1.384
 BH9  N15  C16   single    1.356  0.020  1.356
 BH9  N15  HN15  single    0.860  0.020  1.020
 BH9  O47  C16   double    1.220  0.020  1.220
 BH9  C16  C17   single    1.488  0.020  1.488
 BH9  C18  C17   aromatic  1.395  0.020  1.395
 BH9  C17  C22   aromatic  1.390  0.020  1.390
 BH9  C18  C19   aromatic  1.383  0.020  1.383
 BH9  C18  H18   single    0.930  0.020  1.080
 BH9  C19  C20   aromatic  1.397  0.020  1.397
 BH9  C19  H19   single    0.930  0.020  1.080
 BH9  C20  C21   aromatic  1.393  0.020  1.393
 BH9  C20  C27   single    1.523  0.020  1.523
 BH9  C22  C21   aromatic  1.387  0.020  1.387
 BH9  C21  H21   single    0.930  0.020  1.080
 BH9  C22  H22   single    0.930  0.020  1.080
 BH9  C32  C27   single    1.535  0.020  1.535
 BH9  C27  C36   single    1.535  0.020  1.535
 BH9  C27  C28   single    1.529  0.020  1.529
 BH9  C28  H28   single    0.970  0.020  1.090
 BH9  C28  H28A  single    0.970  0.020  1.090
 BH9  C28  H28B  single    0.970  0.020  1.090
 BH9  C32  H32   single    0.970  0.020  1.090
 BH9  C32  H32A  single    0.970  0.020  1.090
 BH9  C32  H32B  single    0.970  0.020  1.090
 BH9  C36  H36   single    0.970  0.020  1.090
 BH9  C36  H36A  single    0.970  0.020  1.090
 BH9  C36  H36B  single    0.970  0.020  1.090
 BH9  N1   HN1   single    0.860  0.020  1.020

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
 BH9  HN1   N1   N5    119.89  3.000
 BH9  HN1   N1   C2    126.80  3.000
 BH9  N5    N1   C2    113.31  3.000
 BH9  H2    C2   C14   131.89  3.000
 BH9  H2    C2   N1    121.63  3.000
 BH9  C14   C2   N1    106.48  3.000
 BH9  H4    C4   C14   128.12  3.000
 BH9  H4    C4   N5    120.21  3.000
 BH9  C14   C4   N5    111.67  3.000
 BH9  C4    N5   N1    104.91  3.000
 BH9  C14   C6   C11   121.01  3.000
 BH9  C11   C6   C7    118.49  3.000
 BH9  C14   C6   C7    120.50  3.000
 BH9  H7    C7   N8    116.16  3.000
 BH9  H7    C7   C6    123.87  3.000
 BH9  N8    C7   C6    119.97  3.000
 BH9  C12   N8   C9    107.49  3.000
 BH9  C12   N8   C7    129.73  3.000
 BH9  C9    N8   C7    122.78  3.000
 BH9  N14   C9   C10   130.85  3.000
 BH9  N14   C9   N8    110.89  3.000
 BH9  C10   C9   N8    118.26  3.000
 BH9  H10   C10  C11   121.77  3.000
 BH9  H10   C10  C9    118.98  3.000
 BH9  C11   C10  C9    119.25  3.000
 BH9  H11   C11  C10   119.34  3.000
 BH9  H11   C11  C6    119.41  3.000
 BH9  C10   C11  C6    121.24  3.000
 BH9  H12   C12  C13   133.60  3.000
 BH9  H12   C12  N8    122.28  3.000
 BH9  C13   C12  N8    104.12  3.000
 BH9  N15   C13  N14   117.87  3.000
 BH9  N15   C13  C12   129.88  3.000
 BH9  N14   C13  C12   112.24  3.000
 BH9  C6    C14  C4    128.51  3.000
 BH9  C6    C14  C2    127.86  3.000
 BH9  C4    C14  C2    103.63  3.000
 BH9  C13   N14  C9    105.26  3.000
 BH9  HN15  N15  C16   119.56  3.000
 BH9  HN15  N15  C13   114.61  3.000
 BH9  C16   N15  C13   125.73  3.000
 BH9  O47   C16  C17   122.01  3.000
 BH9  C17   C16  N15   115.73  3.000
 BH9  O47   C16  N15   122.26  3.000
 BH9  C22   C17  C18   118.38  3.000
 BH9  C22   C17  C16   118.46  3.000
 BH9  C18   C17  C16   123.13  3.000
 BH9  H18   C18  C19   118.28  3.000
 BH9  H18   C18  C17   121.21  3.000
 BH9  C19   C18  C17   120.48  3.000
 BH9  H19   C19  C20   120.11  3.000
 BH9  H19   C19  C18   118.19  3.000
 BH9  C20   C19  C18   121.70  3.000
 BH9  C27   C20  C21   123.05  3.000
 BH9  C27   C20  C19   119.70  3.000
 BH9  C21   C20  C19   117.25  3.000
 BH9  H21   C21  C22   118.08  3.000
 BH9  H21   C21  C20   120.48  3.000
 BH9  C22   C21  C20   121.44  3.000
 BH9  H22   C22  C21   119.29  3.000
 BH9  H22   C22  C17   119.95  3.000
 BH9  C21   C22  C17   120.75  3.000
 BH9  C36   C27  C32   109.59  3.000
 BH9  C36   C27  C28   108.42  3.000
 BH9  C32   C27  C28   108.34  3.000
 BH9  C28   C27  C20   112.29  3.000
 BH9  C36   C27  C20   109.24  3.000
 BH9  C32   C27  C20   108.94  3.000
 BH9  H28B  C28  H28A  107.48  3.000
 BH9  H28B  C28  H28   108.11  3.000
 BH9  H28A  C28  H28   107.28  3.000
 BH9  H28B  C28  C27   112.13  3.000
 BH9  H28A  C28  C27   109.58  3.000
 BH9  H28   C28  C27   112.04  3.000
 BH9  H32B  C32  H32A  107.85  3.000
 BH9  H32B  C32  H32   107.85  3.000
 BH9  H32A  C32  H32   107.56  3.000
 BH9  H32B  C32  C27   111.01  3.000
 BH9  H32A  C32  C27   110.24  3.000
 BH9  H32   C32  C27   112.16  3.000
 BH9  H36B  C36  H36A  107.44  3.000
 BH9  H36B  C36  H36   107.87  3.000
 BH9  H36A  C36  H36   107.92  3.000
 BH9  H36B  C36  C27   112.16  3.000
 BH9  H36A  C36  C27   110.08  3.000
 BH9  H36   C36  C27   111.19  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
 BH9  CONST_01  C4    C14  C2   N1     0.00   0.0  0
 BH9  CONST_02  C6    C14  C2   N1   180.00   0.0  0
 BH9  CONST_03  C14   C4   N5   N1     0.00   0.0  0
 BH9  CONST_04  C4    N5   N1   C2     0.00   0.0  0
 BH9  CONST_05  N5    C4   C14  C2     0.00   0.0  0
 BH9  CONST_10  C14   C2   N1   N5     0.00   0.0  0
 BH9  CONST_11  C6    C14  C4   N5   180.00   0.0  0
 BH9  CONST_12  C9    C10  C11  C6     0.00   0.0  0
 BH9  CONST_13  C9    N8   C7   C6     0.00   0.0  0
 BH9  CONST_14  C12   N8   C7   C6   180.00   0.0  0
 BH9  CONST_15  C10   C11  C6   C7     0.00   0.0  0
 BH9  CONST_16  C10   C9   N8   C7     0.00   0.0  0
 BH9  CONST_17  N14   C9   N8   C7   180.00   0.0  0
 BH9  CONST_18  C13   C12  N8   C7   180.00   0.0  0
 BH9  CONST_19  C14   C6   C7   N8   180.00   0.0  0
 BH9  CONST_20  C11   C6   C7   N8     0.00   0.0  0
 BH9  CONST_21  C11   C10  C9   N8     0.00   0.0  0
 BH9  CONST_22  C13   N14  C9   N8     0.00   0.0  0
 BH9  CONST_23  N14   C13  C12  N8     0.00   0.0  0
 BH9  CONST_24  C13   C12  N8   C9     0.00   0.0  0
 BH9  CONST_25  C12   C13  N14  C9     0.00   0.0  0
 BH9  CONST_26  C12   N8   C9   C10  180.00   0.0  0
 BH9  CONST_27  C13   N14  C9   C10  180.00   0.0  0
 BH9  CONST_28  C14   C6   C11  C10  180.00   0.0  0
 BH9  CONST_29  N14   C9   C10  C11  180.00   0.0  0
 BH9  CONST_30  N14   C9   N8   C12    0.00   0.0  0
 BH9  CONST_31  C20   C19  C18  C17    0.00   0.0  0
 BH9  CONST_32  C20   C21  C22  C17    0.00   0.0  0
 BH9  CONST_33  C21   C22  C17  C18    0.00   0.0  0
 BH9  CONST_34  C21   C20  C19  C18    0.00   0.0  0
 BH9  CONST_35  C22   C17  C18  C19    0.00   0.0  0
 BH9  CONST_36  C22   C21  C20  C19    0.00   0.0  0
 BH9  CONST_37  N15   C13  C12  N8   180.00   0.0  0
 BH9  CONST_38  N15   C13  N14  C9   180.00   0.0  0
 BH9  CONST_39  C19   C18  C17  C16  180.00   0.0  0
 BH9  CONST_40  C21   C22  C17  C16  180.00   0.0  0
 BH9  CONST_41  C27   C20  C19  C18  180.00   0.0  0
 BH9  CONST_42  C27   C20  C21  C22  180.00   0.0  0
 BH9  CONST_43  H4    C4   N5   N1   180.00   0.0  0
 BH9  CONST_44  HN1   N1   N5   C4   180.00   0.0  0
 BH9  CONST_45  H2    C2   C14  C4   180.00   0.0  0
 BH9  CONST_46  H10   C10  C11  C6   180.00   0.0  0
 BH9  CONST_47  H11   C11  C6   C7   180.00   0.0  0
 BH9  CONST_48  H12   C12  N8   C7     0.00   0.0  0
 BH9  CONST_49  H7    C7   N8   C9   180.00   0.0  0
 BH9  CONST_50  H19   C19  C18  C17  180.00   0.0  0
 BH9  CONST_51  H21   C21  C22  C17  180.00   0.0  0
 BH9  CONST_52  H22   C22  C17  C18  180.00   0.0  0
 BH9  CONST_53  H18   C18  C19  C20  180.00   0.0  0
 BH9  CONST_54  C17   C16  N15  C13  180.00   0.0  0
 BH9  CONST_55  C16   N15  C13  C12    0.00   0.0  0
 BH9  CONST_56  C16   N15  C13  N14  180.00   0.0  0
 BH9  CONST_57  HN15  N15  C13  C12  180.00   0.0  0
 BH9  CONST_58  O47   C16  N15  C13    0.00   0.0  0
 BH9  Var_01    C18   C17  C16  N15  -26.12  30.0  2
 BH9  Var_02    C32   C27  C20  C19  -61.76  30.0  2
 BH9  Var_03    H32   C32  C27  C20   58.51  30.0  3
 BH9  Var_04    H36   C36  C27  C20   59.70  30.0  3
 BH9  Var_05    H28   C28  C27  C20   61.66  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
 BH9  plan-1  N1    0.020
 BH9  plan-1  C2    0.020
 BH9  plan-1  C4    0.020
 BH9  plan-1  N5    0.020
 BH9  plan-1  C6    0.020
 BH9  plan-1  C14   0.020
 BH9  plan-1  H2    0.020
 BH9  plan-1  H4    0.020
 BH9  plan-1  HN1   0.020
 BH9  plan-2  C16   0.020
 BH9  plan-2  C17   0.020
 BH9  plan-2  C18   0.020
 BH9  plan-2  C19   0.020
 BH9  plan-2  C20   0.020
 BH9  plan-2  C21   0.020
 BH9  plan-2  C22   0.020
 BH9  plan-2  C27   0.020
 BH9  plan-2  H18   0.020
 BH9  plan-2  H19   0.020
 BH9  plan-2  H21   0.020
 BH9  plan-2  H22   0.020
 BH9  plan-3  C6    0.020
 BH9  plan-3  C7    0.020
 BH9  plan-3  N8    0.020
 BH9  plan-3  C9    0.020
 BH9  plan-3  C10   0.020
 BH9  plan-3  C11   0.020
 BH9  plan-3  C12   0.020
 BH9  plan-3  C13   0.020
 BH9  plan-3  C14   0.020
 BH9  plan-3  N14   0.020
 BH9  plan-3  N15   0.020
 BH9  plan-3  H7    0.020
 BH9  plan-3  H10   0.020
 BH9  plan-3  H11   0.020
 BH9  plan-3  H12   0.020
 BH9  plan-4  C13   0.020
 BH9  plan-4  N15   0.020
 BH9  plan-4  C16   0.020
 BH9  plan-4  C17   0.020
 BH9  plan-4  O47   0.020
 BH9  plan-4  HN15  0.020

