# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 17:33:48 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: 6-~{tert}-butyl-~{N}-[6-(1~{H}-pyrazol-4-yl)-1~{H}-imidazo[1,2-a]pyridin-2-yl]pyridine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1ccc(cn1)C(=O)Nc2[nH]c3ccc(c[n]3c2)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
 EAQ  EAQ  6-~{tert}-butyl-~{N}-[6-(1~{H}-pyrazol-4-yl)-1~{H}-imidazo[1,2-a]pyridin-2-yl]pyridine-3-carboxamide  ligand  48  27  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_EAQ
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
 EAQ  C1   C  CR56  0   0.664   -4.6477  11.8452  36.2684
 EAQ  C3   C  CR16  0  -0.136   -5.5891   9.8029  35.4015
 EAQ  C11  C  CR5   0  -0.128   -4.2007   7.8073  35.0988
 EAQ  C12  C  C     0   0.527   -8.4794  14.4990  36.1801
 EAQ  C13  C  CR6   0  -0.144   -9.0315  15.8433  36.4751
 EAQ  C15  C  CR16  0  -0.076  -10.1973  16.2409  35.8214
 EAQ  C17  C  CR6   0   0.329  -10.2618  18.2731  36.8860
 EAQ  C18  C  CR16  0  -0.347   -9.1061  17.9590  37.5961
 EAQ  C19  C  CR16  0  -0.171   -8.4879  16.7378  37.3893
 EAQ  C20  C  CT    0  -0.154  -11.0113  19.5859  37.0421
 EAQ  C21  C  CH3   0  -0.635  -11.0581  20.2857  35.6774
 EAQ  C22  C  CH3   0  -0.634  -12.4404  19.2800  37.5084
 EAQ  C23  C  CH3   0  -0.670  -10.3474  20.5174  38.0549
 EAQ  C24  C  CR15  0  -0.017   -3.0410   7.1283  34.7774
 EAQ  C27  C  CR15  0  -0.123   -5.2101   6.8358  34.9235
 EAQ  N2   N  N     0  -0.543   -5.7198  11.1364  35.8026
 EAQ  C4   C  CR6   0  -0.015   -4.3421   9.2031  35.5153
 EAQ  C5   C  CR16  0  -0.316   -3.2529   9.9177  36.0109
 EAQ  C6   C  CR16  0  -0.472   -3.4015  11.2898  36.3917
 EAQ  N7   N  NR15  0  -0.757   -5.1247  13.0925  36.5369
 EAQ  C8   C  CR5   0   0.498   -6.4737  13.1530  36.2381
 EAQ  C9   C  CR15  0  -0.140   -6.8497  11.9340  35.7799
 EAQ  N10  N  NH1   0  -0.747   -7.1568  14.3330  36.4378
 EAQ  O14  O  O     0  -0.459   -9.1662  13.5999  35.7236
 EAQ  N16  N  N     0  -0.416  -10.7824  17.4072  36.0137
 EAQ  N25  N  NR15  0  -0.427   -3.4047   5.8781  34.4554
 EAQ  N26  N  N     0  -0.268   -4.7133   5.6762  34.5355
 EAQ  H1   H  HCR6  0   0.268   -6.4676   9.3446  34.9776
 EAQ  H2   H  HCR6  0   0.269  -10.6666  15.5793  35.1019
 EAQ  H3   H  HCR6  0   0.275   -8.6825  18.6468  38.3124
 EAQ  H4   H  HCR6  0   0.273   -7.6020  16.4992  37.9647
 EAQ  H5   H  HCH3  0   0.229  -11.6214  21.2180  35.7538
 EAQ  H6   H  HCH3  0   0.229  -10.0551  20.5315  35.3227
 EAQ  H7   H  HCH3  0   0.234  -11.5415  19.6609  34.9270
 EAQ  H8   H  HCH3  0   0.228  -12.4413  18.7954  38.4866
 EAQ  H9   H  HCH3  0   0.229  -13.0107  20.2065  37.5937
 EAQ  H10  H  HCH3  0   0.233  -12.9573  18.6280  36.8050
 EAQ  H11  H  HCH3  0   0.232  -10.3114  20.0801  39.0545
 EAQ  H12  H  HCH3  0   0.232   -9.3303  20.7840  37.7615
 EAQ  H13  H  HCH3  0   0.242  -10.9196  21.4430  38.1287
 EAQ  H14  H  HCR5  0   0.285   -2.0105   7.4428  34.7485
 EAQ  H15  H  HCR5  0   0.253   -6.2737   6.9444  35.0776
 EAQ  H16  H  HCR6  0   0.225   -2.2921   9.4363  36.1295
 EAQ  H17  H  HCR6  0   0.250   -2.5756  11.8747  36.7680
 EAQ  H18  H  HNR5  0   0.427   -4.5653  13.8487  36.8972
 EAQ  H19  H  HCR5  0   0.311   -7.7972  11.5623  35.4411
 EAQ  H20  H  HNH1  0   0.432   -6.6071  15.1311  36.7167
 EAQ  H21  H  HNR5  0   0.421   -2.7970   5.1279  34.1676

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
 EAQ  N25  N26  aromatic  1.327  0.020  1.327
 EAQ  N25  C24  aromatic  1.341  0.020  1.341
 EAQ  N26  C27  aromatic  1.320  0.020  1.320
 EAQ  C24  C11  aromatic  1.382  0.020  1.382
 EAQ  C27  C11  aromatic  1.412  0.020  1.412
 EAQ  C11  C4   single    1.463  0.020  1.463
 EAQ  C4   C3   aromatic  1.388  0.020  1.388
 EAQ  C4   C5   aromatic  1.394  0.020  1.394
 EAQ  C21  C20  single    1.534  0.020  1.534
 EAQ  C3   N2   aromatic  1.399  0.020  1.399
 EAQ  C5   C6   aromatic  1.432  0.020  1.432
 EAQ  C15  N16  aromatic  1.319  0.020  1.319
 EAQ  C15  C13  aromatic  1.394  0.020  1.394
 EAQ  N2   C9   aromatic  1.383  0.020  1.383
 EAQ  N2   C1   aromatic  1.367  0.020  1.367
 EAQ  N16  C17  aromatic  1.335  0.020  1.335
 EAQ  C9   C8   aromatic  1.355  0.020  1.355
 EAQ  C6   C1   aromatic  1.370  0.020  1.370
 EAQ  O14  C12  double    1.220  0.020  1.220
 EAQ  C1   N7   aromatic  1.362  0.020  1.362
 EAQ  C8   N7   aromatic  1.383  0.020  1.383
 EAQ  C8   N10  single    1.378  0.020  1.378
 EAQ  C12  N10  single    1.358  0.020  1.358
 EAQ  C12  C13  single    1.483  0.020  1.483
 EAQ  C13  C19  aromatic  1.390  0.020  1.390
 EAQ  C17  C20  single    1.520  0.020  1.520
 EAQ  C17  C18  aromatic  1.392  0.020  1.392
 EAQ  C20  C22  single    1.534  0.020  1.534
 EAQ  C20  C23  single    1.528  0.020  1.528
 EAQ  C19  C18  aromatic  1.384  0.020  1.384
 EAQ  C3   H1   single    0.930  0.020  1.080
 EAQ  C15  H2   single    0.930  0.020  1.080
 EAQ  C18  H3   single    0.930  0.020  1.080
 EAQ  C19  H4   single    0.930  0.020  1.080
 EAQ  C21  H5   single    0.970  0.020  1.090
 EAQ  C21  H6   single    0.970  0.020  1.090
 EAQ  C21  H7   single    0.970  0.020  1.090
 EAQ  C22  H8   single    0.970  0.020  1.090
 EAQ  C22  H9   single    0.970  0.020  1.090
 EAQ  C22  H10  single    0.970  0.020  1.090
 EAQ  C23  H11  single    0.970  0.020  1.090
 EAQ  C23  H12  single    0.970  0.020  1.090
 EAQ  C23  H13  single    0.970  0.020  1.090
 EAQ  C24  H14  single    0.930  0.020  1.080
 EAQ  C27  H15  single    0.930  0.020  1.080
 EAQ  C5   H16  single    0.930  0.020  1.080
 EAQ  C6   H17  single    0.930  0.020  1.080
 EAQ  N7   H18  single    0.860  0.020  1.020
 EAQ  C9   H19  single    0.930  0.020  1.080
 EAQ  N10  H20  single    0.860  0.020  1.020
 EAQ  N25  H21  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
 EAQ  N7   C1   C6   132.23  3.000
 EAQ  N7   C1   N2   105.51  3.000
 EAQ  C6   C1   N2   122.27  3.000
 EAQ  H1   C3   C4   125.50  3.000
 EAQ  H1   C3   N2   116.23  3.000
 EAQ  C4   C3   N2   118.19  3.000
 EAQ  C4   C11  C27  128.50  3.000
 EAQ  C4   C11  C24  128.02  3.000
 EAQ  C27  C11  C24  103.48  3.000
 EAQ  O14  C12  N10  121.96  3.000
 EAQ  N10  C12  C13  115.83  3.000
 EAQ  O14  C12  C13  122.20  3.000
 EAQ  C19  C13  C15  116.86  3.000
 EAQ  C19  C13  C12  124.66  3.000
 EAQ  C15  C13  C12  118.46  3.000
 EAQ  H2   C15  N16  116.38  3.000
 EAQ  H2   C15  C13  119.93  3.000
 EAQ  N16  C15  C13  123.69  3.000
 EAQ  N16  C17  C20  115.80  3.000
 EAQ  C20  C17  C18  123.50  3.000
 EAQ  N16  C17  C18  120.71  3.000
 EAQ  H3   C18  C19  119.08  3.000
 EAQ  H3   C18  C17  121.35  3.000
 EAQ  C19  C18  C17  119.57  3.000
 EAQ  H4   C19  C18  118.70  3.000
 EAQ  H4   C19  C13  121.85  3.000
 EAQ  C18  C19  C13  119.44  3.000
 EAQ  C23  C20  C22  108.96  3.000
 EAQ  C23  C20  C21  108.96  3.000
 EAQ  C22  C20  C21  109.45  3.000
 EAQ  C23  C20  C17  112.36  3.000
 EAQ  C22  C20  C17  108.56  3.000
 EAQ  C21  C20  C17  108.52  3.000
 EAQ  H7   C21  H6   108.23  3.000
 EAQ  H7   C21  H5   107.99  3.000
 EAQ  H6   C21  H5   107.72  3.000
 EAQ  H7   C21  C20  111.38  3.000
 EAQ  H6   C21  C20  111.32  3.000
 EAQ  H5   C21  C20  110.05  3.000
 EAQ  H10  C22  H9   108.09  3.000
 EAQ  H10  C22  H8   108.21  3.000
 EAQ  H9   C22  H8   107.84  3.000
 EAQ  H10  C22  C20  111.41  3.000
 EAQ  H9   C22  C20  109.96  3.000
 EAQ  H8   C22  C20  111.20  3.000
 EAQ  H13  C23  H12  107.43  3.000
 EAQ  H13  C23  H11  107.18  3.000
 EAQ  H12  C23  H11  108.26  3.000
 EAQ  H13  C23  C20  109.53  3.000
 EAQ  H12  C23  C20  112.06  3.000
 EAQ  H11  C23  C20  112.16  3.000
 EAQ  H14  C24  N25  121.66  3.000
 EAQ  H14  C24  C11  131.71  3.000
 EAQ  N25  C24  C11  106.64  3.000
 EAQ  H15  C27  N26  120.06  3.000
 EAQ  H15  C27  C11  128.11  3.000
 EAQ  N26  C27  C11  111.83  3.000
 EAQ  C9   N2   C3   128.42  3.000
 EAQ  C9   N2   C1   110.32  3.000
 EAQ  C3   N2   C1   121.25  3.000
 EAQ  C5   C4   C11  120.97  3.000
 EAQ  C5   C4   C3   120.63  3.000
 EAQ  C11  C4   C3   118.39  3.000
 EAQ  H16  C5   C6   119.33  3.000
 EAQ  H16  C5   C4   120.34  3.000
 EAQ  C6   C5   C4   120.32  3.000
 EAQ  H17  C6   C5   122.17  3.000
 EAQ  H17  C6   C1   120.51  3.000
 EAQ  C5   C6   C1   117.33  3.000
 EAQ  H18  N7   C8   125.89  3.000
 EAQ  H18  N7   C1   124.30  3.000
 EAQ  C8   N7   C1   109.81  3.000
 EAQ  N10  C8   C9   132.97  3.000
 EAQ  N10  C8   N7   119.32  3.000
 EAQ  C9   C8   N7   107.72  3.000
 EAQ  H19  C9   C8   131.56  3.000
 EAQ  H19  C9   N2   121.79  3.000
 EAQ  C8   C9   N2   106.64  3.000
 EAQ  H20  N10  C8   116.59  3.000
 EAQ  H20  N10  C12  119.13  3.000
 EAQ  C8   N10  C12  124.06  3.000
 EAQ  C17  N16  C15  119.73  3.000
 EAQ  H21  N25  N26  119.93  3.000
 EAQ  H21  N25  C24  126.81  3.000
 EAQ  N26  N25  C24  113.26  3.000
 EAQ  N25  N26  C27  104.79  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
 EAQ  CONST_01  C4   C3   N2   C1     0.00   0.0  0
 EAQ  CONST_02  C8   C9   N2   C1     0.00   0.0  0
 EAQ  CONST_03  C4   C5   C6   C1     0.00   0.0  0
 EAQ  CONST_04  C9   C8   N7   C1     0.00   0.0  0
 EAQ  CONST_07  C6   C5   C4   C3     0.00   0.0  0
 EAQ  CONST_08  C8   C9   N2   C3   180.00   0.0  0
 EAQ  CONST_09  C6   C1   N2   C3     0.00   0.0  0
 EAQ  CONST_10  N7   C1   N2   C3   180.00   0.0  0
 EAQ  CONST_11  N26  N25  C24  C11    0.00   0.0  0
 EAQ  CONST_12  N25  N26  C27  C11    0.00   0.0  0
 EAQ  CONST_13  N2   C3   C4   C11  180.00   0.0  0
 EAQ  CONST_14  C6   C5   C4   C11  180.00   0.0  0
 EAQ  CONST_15  C17  N16  C15  C13    0.00   0.0  0
 EAQ  CONST_16  C17  C18  C19  C13    0.00   0.0  0
 EAQ  CONST_17  C18  C17  N16  C15    0.00   0.0  0
 EAQ  CONST_18  C18  C19  C13  C15    0.00   0.0  0
 EAQ  CONST_19  N16  C15  C13  C19    0.00   0.0  0
 EAQ  CONST_20  N16  C17  C18  C19    0.00   0.0  0
 EAQ  CONST_21  C27  N26  N25  C24    0.00   0.0  0
 EAQ  CONST_22  N26  C27  C11  C24    0.00   0.0  0
 EAQ  CONST_24  N25  C24  C11  C27    0.00   0.0  0
 EAQ  CONST_26  C5   C4   C3   N2     0.00   0.0  0
 EAQ  CONST_27  N7   C8   C9   N2     0.00   0.0  0
 EAQ  CONST_28  C5   C6   C1   N2     0.00   0.0  0
 EAQ  CONST_29  C8   N7   C1   N2     0.00   0.0  0
 EAQ  CONST_30  N25  C24  C11  C4   180.00   0.0  0
 EAQ  CONST_31  N26  C27  C11  C4   180.00   0.0  0
 EAQ  CONST_32  C9   N2   C3   C4   180.00   0.0  0
 EAQ  CONST_33  N7   C1   C6   C5   180.00   0.0  0
 EAQ  CONST_34  C9   N2   C1   C6   180.00   0.0  0
 EAQ  CONST_35  C8   N7   C1   C6   180.00   0.0  0
 EAQ  CONST_36  C9   N2   C1   N7     0.00   0.0  0
 EAQ  CONST_37  N10  C8   N7   C1   180.00   0.0  0
 EAQ  CONST_38  N16  C15  C13  C12  180.00   0.0  0
 EAQ  CONST_39  C18  C19  C13  C12  180.00   0.0  0
 EAQ  CONST_40  C20  C17  N16  C15  180.00   0.0  0
 EAQ  CONST_41  C20  C17  C18  C19  180.00   0.0  0
 EAQ  CONST_42  N10  C8   C9   N2   180.00   0.0  0
 EAQ  CONST_43  H1   C3   N2   C1   180.00   0.0  0
 EAQ  CONST_44  H19  C9   N2   C1   180.00   0.0  0
 EAQ  CONST_45  H16  C5   C6   C1   180.00   0.0  0
 EAQ  CONST_46  H21  N25  C24  C11  180.00   0.0  0
 EAQ  CONST_47  H3   C18  C19  C13  180.00   0.0  0
 EAQ  CONST_48  H4   C19  C13  C15  180.00   0.0  0
 EAQ  CONST_49  H2   C15  N16  C17  180.00   0.0  0
 EAQ  CONST_50  H15  C27  C11  C24  180.00   0.0  0
 EAQ  CONST_51  H14  C24  C11  C27  180.00   0.0  0
 EAQ  CONST_52  H17  C6   C1   N2   180.00   0.0  0
 EAQ  CONST_53  H18  N7   C1   N2   180.00   0.0  0
 EAQ  CONST_54  C8   N10  C12  C13  180.00   0.0  0
 EAQ  CONST_55  C9   C8   N10  C12    0.00   0.0  0
 EAQ  CONST_56  N7   C8   N10  C12  180.00   0.0  0
 EAQ  CONST_57  H20  N10  C8   N7     0.00   0.0  0
 EAQ  CONST_58  O14  C12  N10  C8     0.00   0.0  0
 EAQ  Var_01    O14  C12  C13  C15  -21.99  30.0  2
 EAQ  Var_02    C21  C20  C17  C18  120.93  30.0  2
 EAQ  Var_03    H5   C21  C20  C17  178.11  30.0  3
 EAQ  Var_04    H8   C22  C20  C17   62.64  30.0  3
 EAQ  Var_05    H11  C23  C20  C17  -61.27  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
 EAQ  plan-1  C11  0.020
 EAQ  plan-1  C24  0.020
 EAQ  plan-1  C27  0.020
 EAQ  plan-1  C4   0.020
 EAQ  plan-1  N25  0.020
 EAQ  plan-1  N26  0.020
 EAQ  plan-1  H14  0.020
 EAQ  plan-1  H15  0.020
 EAQ  plan-1  H21  0.020
 EAQ  plan-2  C12  0.020
 EAQ  plan-2  C13  0.020
 EAQ  plan-2  C15  0.020
 EAQ  plan-2  C17  0.020
 EAQ  plan-2  C18  0.020
 EAQ  plan-2  C19  0.020
 EAQ  plan-2  C20  0.020
 EAQ  plan-2  N16  0.020
 EAQ  plan-2  H2   0.020
 EAQ  plan-2  H3   0.020
 EAQ  plan-2  H4   0.020
 EAQ  plan-3  C1   0.020
 EAQ  plan-3  C3   0.020
 EAQ  plan-3  C11  0.020
 EAQ  plan-3  N2   0.020
 EAQ  plan-3  C4   0.020
 EAQ  plan-3  C5   0.020
 EAQ  plan-3  C6   0.020
 EAQ  plan-3  N7   0.020
 EAQ  plan-3  C8   0.020
 EAQ  plan-3  C9   0.020
 EAQ  plan-3  N10  0.020
 EAQ  plan-3  H1   0.020
 EAQ  plan-3  H16  0.020
 EAQ  plan-3  H17  0.020
 EAQ  plan-3  H18  0.020
 EAQ  plan-3  H19  0.020
 EAQ  plan-4  C12  0.020
 EAQ  plan-4  C13  0.020
 EAQ  plan-4  C8   0.020
 EAQ  plan-4  N10  0.020
 EAQ  plan-4  O14  0.020
 EAQ  plan-4  H20  0.020

