# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 22:13:46 2020
#   Inital geometry file: a 135 line input string
#   Ligand name: ~{N}-[3-(2-acetamidoimidazo[1,2-a]pyridin-6-yl)-4-methyl-phenyl]-3-(trifluoromethyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1cn2cc(ccc2n1)c3cc(NC(=O)c4cccc(c4)C(F)(F)F)ccc3C
#
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
 8EN  8EN  ~{N}-[3-(2-acetamidoimidazo[1,2-a]pyridin-6-yl)-4-methyl-phenyl]-3-(trifluoromethyl)benzamide  ligand  52  33  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_8EN
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
 8EN  C1   C  CR6   0   0.054  -1.5030  -3.8289  -0.6565
 8EN  C2   C  CR6   0   0.057  -1.4204  -2.5334  -0.1316
 8EN  C3   C  CR16  0  -0.352  -0.1866  -1.9091   0.0447
 8EN  C11  C  CR16  0  -0.286   4.9860  -1.4522   0.6888
 8EN  C12  C  CR16  0  -0.224   6.3350  -1.1575   0.7974
 8EN  C13  C  CR16  0  -0.280   6.8106   0.0951   0.4390
 8EN  C14  C  CR6   0  -0.173   5.9208   1.0600  -0.0149
 8EN  C15  C  CR16  0  -0.292   4.5658   0.7739  -0.1117
 8EN  C16  C  CH3   0  -0.745  -2.8148  -4.5157  -0.9095
 8EN  C17  C  CR6   0  -0.124  -2.6400  -1.7799   0.2384
 8EN  C18  C  CR16  0   0.025  -2.8846  -0.5676  -0.3343
 8EN  C20  C  CR56  0   0.538  -4.9075  -0.3265   0.9422
 8EN  C21  C  CR16  0  -0.393  -4.6684  -1.5714   1.5525
 8EN  C22  C  CR16  0  -0.169  -3.5567  -2.2800   1.2043
 8EN  C23  C  CR15  0  -0.141  -4.4430   1.3549  -0.4322
 8EN  C24  C  CR5   0   0.340  -5.6154   1.5572   0.2592
 8EN  C27  C  C     0   0.510  -6.3766   3.7259  -0.5631
 8EN  C28  C  CH3   0  -0.784  -7.4827   4.7351  -0.4109
 8EN  C30  C  CT    0   1.057   6.3938   2.4176  -0.4346
 8EN  C4   C  CR6   0   0.386   0.9949  -2.5631  -0.2965
 8EN  C5   C  CR16  0  -0.345   0.9189  -3.8584  -0.8049
 8EN  C6   C  CR16  0  -0.282  -0.3094  -4.4684  -0.9795
 8EN  N7   N  NH1   0  -0.764   2.2740  -2.0166  -0.1388
 8EN  C8   C  C     0   0.534   2.6212  -0.7308   0.1059
 8EN  C9   C  CR6   0  -0.023   4.0930  -0.4886   0.2243
 8EN  O10  O  O     0  -0.456   1.8259   0.1863   0.2110
 8EN  N19  N  N     0  -0.509  -3.9947   0.1357   0.0161
 8EN  N25  N  N     0  -0.512  -5.8980   0.5346   1.0960
 8EN  N26  N  NH1   0  -0.712  -6.5022   2.6175   0.2080
 8EN  O29  O  O     0  -0.473  -5.4298   3.8958  -1.3116
 8EN  F31  F  F     0  -0.301   7.6819   2.6241  -0.1508
 8EN  F32  F  F     0  -0.313   6.2486   2.5991  -1.7554
 8EN  F33  F  F     0  -0.311   5.6971   3.3938   0.1622
 8EN  H1   H  HCR6  0   0.277  -0.1645  -0.9156   0.4632
 8EN  H2   H  HCR6  0   0.275   4.6422  -2.4318   0.9963
 8EN  H3   H  HCR6  0   0.279   7.0216  -1.9067   1.1667
 8EN  H4   H  HCR6  0   0.281   7.8681   0.3029   0.5231
 8EN  H5   H  HCR6  0   0.280   3.8658   1.5246  -0.4565
 8EN  H6   H  HCH3  0   0.246  -3.5370  -3.8470  -1.3789
 8EN  H7   H  HCH3  0   0.254  -2.6782  -5.3730  -1.5673
 8EN  H8   H  HCH3  0   0.249  -3.2722  -4.8835   0.0105
 8EN  H9   H  HCR6  0   0.305  -2.2437  -0.1172  -1.0788
 8EN  H10  H  HCR6  0   0.279  -5.3689  -1.9387   2.2891
 8EN  H11  H  HCR6  0   0.268  -3.3566  -3.2314   1.6780
 8EN  H12  H  HCR5  0   0.304  -3.9050   1.9288  -1.1622
 8EN  H13  H  HCH3  0   0.275  -7.0912   5.6230   0.0871
 8EN  H14  H  HCH3  0   0.271  -7.8334   5.0414  -1.3952
 8EN  H15  H  HCH3  0   0.256  -8.3312   4.3699   0.1643
 8EN  H16  H  HCR6  0   0.272   1.8246  -4.3902  -1.0721
 8EN  H17  H  HCR6  0   0.256  -0.3395  -5.4684  -1.3946
 8EN  H18  H  HNH1  0   0.424   3.0254  -2.6595  -0.3379
 8EN  H19  H  HNH1  0   0.412  -7.3052   2.5326   0.8122

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
 8EN  F31  C30  single    1.335  0.020  1.335
 8EN  F33  C30  single    1.340  0.020  1.340
 8EN  F32  C30  single    1.341  0.020  1.341
 8EN  C30  C14  single    1.498  0.020  1.498
 8EN  C14  C13  aromatic  1.389  0.020  1.389
 8EN  C14  C15  aromatic  1.388  0.020  1.388
 8EN  C13  C12  aromatic  1.387  0.020  1.387
 8EN  C15  C9   aromatic  1.389  0.020  1.389
 8EN  C12  C11  aromatic  1.385  0.020  1.385
 8EN  C9   C11  aromatic  1.394  0.020  1.394
 8EN  C9   C8   single    1.496  0.020  1.496
 8EN  O10  C8   double    1.218  0.020  1.218
 8EN  C8   N7   single    1.354  0.020  1.354
 8EN  N7   C4   single    1.400  0.020  1.400
 8EN  C4   C5   aromatic  1.394  0.020  1.394
 8EN  C4   C3   aromatic  1.393  0.020  1.393
 8EN  C5   C6   aromatic  1.382  0.020  1.382
 8EN  C3   C2   aromatic  1.394  0.020  1.394
 8EN  C2   C17  single    1.481  0.020  1.481
 8EN  C2   C1   aromatic  1.400  0.020  1.400
 8EN  C6   C1   aromatic  1.392  0.020  1.392
 8EN  C17  C18  aromatic  1.363  0.020  1.363
 8EN  C17  C22  aromatic  1.422  0.020  1.422
 8EN  C1   C16  single    1.502  0.020  1.502
 8EN  C18  N19  aromatic  1.360  0.020  1.360
 8EN  C22  C21  aromatic  1.364  0.020  1.364
 8EN  N19  C23  aromatic  1.374  0.020  1.374
 8EN  N19  C20  aromatic  1.380  0.020  1.380
 8EN  C23  C24  aromatic  1.376  0.020  1.376
 8EN  O29  C27  double    1.219  0.020  1.219
 8EN  C21  C20  aromatic  1.407  0.020  1.407
 8EN  C20  N25  aromatic  1.321  0.020  1.321
 8EN  C24  N25  aromatic  1.351  0.020  1.351
 8EN  C24  N26  single    1.383  0.020  1.383
 8EN  C27  N26  single    1.356  0.020  1.356
 8EN  C27  C28  single    1.505  0.020  1.505
 8EN  C3   H1   single    0.930  0.020  1.080
 8EN  C11  H2   single    0.930  0.020  1.080
 8EN  C12  H3   single    0.930  0.020  1.080
 8EN  C13  H4   single    0.930  0.020  1.080
 8EN  C15  H5   single    0.930  0.020  1.080
 8EN  C16  H6   single    0.970  0.020  1.090
 8EN  C16  H7   single    0.970  0.020  1.090
 8EN  C16  H8   single    0.970  0.020  1.090
 8EN  C18  H9   single    0.930  0.020  1.080
 8EN  C21  H10  single    0.930  0.020  1.080
 8EN  C22  H11  single    0.930  0.020  1.080
 8EN  C23  H12  single    0.930  0.020  1.080
 8EN  C28  H13  single    0.970  0.020  1.090
 8EN  C28  H14  single    0.970  0.020  1.090
 8EN  C28  H15  single    0.970  0.020  1.090
 8EN  C5   H16  single    0.930  0.020  1.080
 8EN  C6   H17  single    0.930  0.020  1.080
 8EN  N7   H18  single    0.860  0.020  1.020
 8EN  N26  H19  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
 8EN  C6   C1   C16  119.98  3.000
 8EN  C16  C1   C2   122.52  3.000
 8EN  C6   C1   C2   117.48  3.000
 8EN  C17  C2   C3   118.00  3.000
 8EN  C17  C2   C1   121.06  3.000
 8EN  C3   C2   C1   120.93  3.000
 8EN  H1   C3   C4   120.68  3.000
 8EN  H1   C3   C2   118.68  3.000
 8EN  C4   C3   C2   120.63  3.000
 8EN  H2   C11  C9   121.12  3.000
 8EN  H2   C11  C12  118.66  3.000
 8EN  C9   C11  C12  120.21  3.000
 8EN  H3   C12  C13  119.76  3.000
 8EN  H3   C12  C11  119.85  3.000
 8EN  C13  C12  C11  120.39  3.000
 8EN  H4   C13  C14  121.24  3.000
 8EN  H4   C13  C12  119.27  3.000
 8EN  C14  C13  C12  119.49  3.000
 8EN  C30  C14  C15  118.39  3.000
 8EN  C15  C14  C13  120.33  3.000
 8EN  C30  C14  C13  121.27  3.000
 8EN  H5   C15  C9   119.14  3.000
 8EN  H5   C15  C14  120.69  3.000
 8EN  C9   C15  C14  120.17  3.000
 8EN  H8   C16  H7   107.24  3.000
 8EN  H8   C16  H6   106.98  3.000
 8EN  H7   C16  H6   107.80  3.000
 8EN  H8   C16  C1   112.22  3.000
 8EN  H7   C16  C1   110.61  3.000
 8EN  H6   C16  C1   111.75  3.000
 8EN  C22  C17  C18  118.84  3.000
 8EN  C22  C17  C2   121.44  3.000
 8EN  C18  C17  C2   119.71  3.000
 8EN  H9   C18  N19  116.49  3.000
 8EN  H9   C18  C17  123.63  3.000
 8EN  N19  C18  C17  119.88  3.000
 8EN  N25  C20  N19  110.83  3.000
 8EN  N25  C20  C21  130.80  3.000
 8EN  N19  C20  C21  118.36  3.000
 8EN  H10  C21  C22  121.73  3.000
 8EN  H10  C21  C20  119.09  3.000
 8EN  C22  C21  C20  119.18  3.000
 8EN  H11  C22  C21  119.75  3.000
 8EN  H11  C22  C17  119.17  3.000
 8EN  C21  C22  C17  121.07  3.000
 8EN  H12  C23  N19  122.20  3.000
 8EN  H12  C23  C24  133.65  3.000
 8EN  N19  C23  C24  104.15  3.000
 8EN  N26  C24  N25  117.97  3.000
 8EN  N26  C24  C23  129.81  3.000
 8EN  N25  C24  C23  112.22  3.000
 8EN  O29  C27  N26  122.35  3.000
 8EN  N26  C27  C28  115.00  3.000
 8EN  O29  C27  C28  122.65  3.000
 8EN  H15  C28  H14  108.73  3.000
 8EN  H15  C28  H13  108.16  3.000
 8EN  H14  C28  H13  107.42  3.000
 8EN  H15  C28  C27  113.67  3.000
 8EN  H14  C28  C27  109.51  3.000
 8EN  H13  C28  C27  109.17  3.000
 8EN  F33  C30  F32  106.48  3.000
 8EN  F32  C30  F31  107.04  3.000
 8EN  F33  C30  F31  107.12  3.000
 8EN  F32  C30  C14  111.38  3.000
 8EN  F33  C30  C14  111.80  3.000
 8EN  F31  C30  C14  112.67  3.000
 8EN  N7   C4   C5   116.99  3.000
 8EN  C5   C4   C3   118.65  3.000
 8EN  N7   C4   C3   124.34  3.000
 8EN  H16  C5   C6   119.66  3.000
 8EN  H16  C5   C4   120.03  3.000
 8EN  C6   C5   C4   120.31  3.000
 8EN  H17  C6   C5   118.72  3.000
 8EN  H17  C6   C1   119.28  3.000
 8EN  C5   C6   C1   121.99  3.000
 8EN  H18  N7   C8   116.73  3.000
 8EN  H18  N7   C4   114.18  3.000
 8EN  C8   N7   C4   128.71  3.000
 8EN  O10  C8   C9   120.89  3.000
 8EN  O10  C8   N7   124.26  3.000
 8EN  C9   C8   N7   114.85  3.000
 8EN  C8   C9   C15  117.56  3.000
 8EN  C8   C9   C11  123.01  3.000
 8EN  C15  C9   C11  119.40  3.000
 8EN  C23  N19  C20  107.47  3.000
 8EN  C20  N19  C18  122.66  3.000
 8EN  C23  N19  C18  129.87  3.000
 8EN  C24  N25  C20  105.32  3.000
 8EN  H19  N26  C27  118.89  3.000
 8EN  H19  N26  C24  115.07  3.000
 8EN  C27  N26  C24  126.03  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
 8EN  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 8EN  CONST_04  C4   C5   C6   C1     0.00   0.0  0
 8EN  CONST_05  C5   C4   C3   C2     0.00   0.0  0
 8EN  CONST_06  N19  C18  C17  C2   180.00   0.0  0
 8EN  CONST_07  C21  C22  C17  C2   180.00   0.0  0
 8EN  CONST_08  C5   C6   C1   C2     0.00   0.0  0
 8EN  CONST_09  C6   C5   C4   C3     0.00   0.0  0
 8EN  CONST_12  C6   C1   C2   C3     0.00   0.0  0
 8EN  CONST_13  C14  C13  C12  C11    0.00   0.0  0
 8EN  CONST_14  C14  C15  C9   C11    0.00   0.0  0
 8EN  CONST_15  C15  C14  C13  C12    0.00   0.0  0
 8EN  CONST_16  C15  C9   C11  C12    0.00   0.0  0
 8EN  CONST_17  C9   C15  C14  C13    0.00   0.0  0
 8EN  CONST_18  C9   C11  C12  C13    0.00   0.0  0
 8EN  CONST_19  C4   C3   C2   C17  180.00   0.0  0
 8EN  CONST_20  C6   C1   C2   C17  180.00   0.0  0
 8EN  CONST_21  C23  N19  C18  C17  180.00   0.0  0
 8EN  CONST_22  C20  N19  C18  C17    0.00   0.0  0
 8EN  CONST_23  C20  C21  C22  C17    0.00   0.0  0
 8EN  CONST_24  C21  C22  C17  C18    0.00   0.0  0
 8EN  CONST_25  C24  C23  N19  C18  180.00   0.0  0
 8EN  CONST_26  C21  C20  N19  C18    0.00   0.0  0
 8EN  CONST_27  N25  C20  N19  C18  180.00   0.0  0
 8EN  CONST_28  C24  C23  N19  C20    0.00   0.0  0
 8EN  CONST_29  C23  C24  N25  C20    0.00   0.0  0
 8EN  CONST_30  C23  N19  C20  C21  180.00   0.0  0
 8EN  CONST_31  C24  N25  C20  C21  180.00   0.0  0
 8EN  CONST_32  N19  C18  C17  C22    0.00   0.0  0
 8EN  CONST_33  N19  C20  C21  C22    0.00   0.0  0
 8EN  CONST_34  N25  C20  C21  C22  180.00   0.0  0
 8EN  CONST_35  N25  C20  N19  C23    0.00   0.0  0
 8EN  CONST_36  N19  C20  N25  C24    0.00   0.0  0
 8EN  CONST_37  N25  C24  C23  N19    0.00   0.0  0
 8EN  CONST_38  N7   C4   C3   C2   180.00   0.0  0
 8EN  CONST_39  C16  C1   C2   C3   180.00   0.0  0
 8EN  CONST_40  C30  C14  C13  C12  180.00   0.0  0
 8EN  CONST_41  C8   C9   C11  C12  180.00   0.0  0
 8EN  CONST_42  C8   C9   C15  C14  180.00   0.0  0
 8EN  CONST_43  C17  C2   C1   C16    0.00   0.0  0
 8EN  CONST_44  C5   C6   C1   C16  180.00   0.0  0
 8EN  CONST_45  N26  C24  N25  C20  180.00   0.0  0
 8EN  CONST_46  C9   C15  C14  C30  180.00   0.0  0
 8EN  CONST_47  N7   C4   C5   C6   180.00   0.0  0
 8EN  CONST_48  N26  C24  C23  N19  180.00   0.0  0
 8EN  CONST_49  H1   C3   C2   C1   180.00   0.0  0
 8EN  CONST_50  H16  C5   C6   C1   180.00   0.0  0
 8EN  CONST_51  H9   C18  C17  C2     0.00   0.0  0
 8EN  CONST_52  H11  C22  C17  C2     0.00   0.0  0
 8EN  CONST_53  H17  C6   C1   C2   180.00   0.0  0
 8EN  CONST_54  H4   C13  C12  C11  180.00   0.0  0
 8EN  CONST_55  H5   C15  C9   C11  180.00   0.0  0
 8EN  CONST_56  H2   C11  C12  C13  180.00   0.0  0
 8EN  CONST_57  H3   C12  C13  C14  180.00   0.0  0
 8EN  CONST_58  H10  C21  C22  C17  180.00   0.0  0
 8EN  CONST_59  H12  C23  N19  C18    0.00   0.0  0
 8EN  CONST_60  C9   C8   N7   C4   180.00   0.0  0
 8EN  CONST_61  C8   N7   C4   C3     0.00   0.0  0
 8EN  CONST_62  C27  N26  C24  C23    0.00   0.0  0
 8EN  CONST_63  N25  C24  N26  C27  180.00   0.0  0
 8EN  CONST_64  C8   N7   C4   C5   180.00   0.0  0
 8EN  CONST_65  H18  N7   C4   C3   180.00   0.0  0
 8EN  CONST_66  H19  N26  C24  C23  180.00   0.0  0
 8EN  CONST_67  O29  C27  N26  C24    0.00   0.0  0
 8EN  CONST_68  C28  C27  N26  C24  180.00   0.0  0
 8EN  CONST_69  O10  C8   N7   C4     0.00   0.0  0
 8EN  Var_01    O10  C8   C9   C11  151.15  30.0  2
 8EN  Var_02    F31  C30  C14  C13   -8.45  30.0  3
 8EN  Var_03    H6   C16  C1   C2    43.71  30.0  2
 8EN  Var_04    H13  C28  C27  N26  110.53  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
 8EN  plan-1  C11  0.020
 8EN  plan-1  C12  0.020
 8EN  plan-1  C13  0.020
 8EN  plan-1  C14  0.020
 8EN  plan-1  C15  0.020
 8EN  plan-1  C30  0.020
 8EN  plan-1  C8   0.020
 8EN  plan-1  C9   0.020
 8EN  plan-1  H2   0.020
 8EN  plan-1  H3   0.020
 8EN  plan-1  H4   0.020
 8EN  plan-1  H5   0.020
 8EN  plan-2  C1   0.020
 8EN  plan-2  C2   0.020
 8EN  plan-2  C3   0.020
 8EN  plan-2  C16  0.020
 8EN  plan-2  C17  0.020
 8EN  plan-2  C4   0.020
 8EN  plan-2  C5   0.020
 8EN  plan-2  C6   0.020
 8EN  plan-2  N7   0.020
 8EN  plan-2  H1   0.020
 8EN  plan-2  H16  0.020
 8EN  plan-2  H17  0.020
 8EN  plan-3  C2   0.020
 8EN  plan-3  C17  0.020
 8EN  plan-3  C18  0.020
 8EN  plan-3  C20  0.020
 8EN  plan-3  C21  0.020
 8EN  plan-3  C22  0.020
 8EN  plan-3  C23  0.020
 8EN  plan-3  C24  0.020
 8EN  plan-3  N19  0.020
 8EN  plan-3  N25  0.020
 8EN  plan-3  N26  0.020
 8EN  plan-3  H9   0.020
 8EN  plan-3  H10  0.020
 8EN  plan-3  H11  0.020
 8EN  plan-3  H12  0.020
 8EN  plan-4  C24  0.020
 8EN  plan-4  C27  0.020
 8EN  plan-4  C28  0.020
 8EN  plan-4  N26  0.020
 8EN  plan-4  O29  0.020
 8EN  plan-4  H19  0.020
 8EN  plan-5  C4   0.020
 8EN  plan-5  N7   0.020
 8EN  plan-5  C8   0.020
 8EN  plan-5  C9   0.020
 8EN  plan-5  O10  0.020
 8EN  plan-5  H18  0.020

