# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 00:09:32 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: 6-pyridin-4-yl-3-[3-(trifluoromethyloxy)phenyl]imidazo[1,2-b]pyridazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)Oc1cccc(c1)c2cnc3ccc(nn23)c4ccncc4
#
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
 KQE  KQE  6-pyridin-4-yl-3-[3-(trifluoromethyloxy)phenyl]imidazo[1,2-b]pyridazine  ligand  37  26  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KQE
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
 KQE  C1   C  CR16  0  -0.300  -0.5445   0.6648   0.8754
 KQE  C2   C  CR6   0   0.082  -0.8673  -0.5793   0.3264
 KQE  C3   C  CR16  0  -0.412  -2.1704  -0.7987  -0.1201
 KQE  C4   C  CR6   0   0.382  -3.1287   0.1933  -0.0025
 KQE  C5   C  CR16  0  -0.350  -2.8201   1.4294   0.5465
 KQE  C6   C  CT    0   1.082  -5.4049   0.6651  -0.5658
 KQE  C7   C  CR5   0   0.316   0.0792  -1.6823   0.2390
 KQE  C9   C  CR56  0   0.514   1.9591  -2.8571   0.0788
 KQE  C10  C  CR16  0  -0.283   3.3506  -2.9792  -0.0572
 KQE  C11  C  CR16  0  -0.285   4.0879  -1.8393  -0.1395
 KQE  C13  C  CR6   0   0.156   4.1798   0.6917  -0.1957
 KQE  C16  C  CR16  0  -0.056   6.1807   1.9893   0.0003
 KQE  C17  C  CR16  0  -0.385   5.5346   0.7668   0.1104
 KQE  N    N  N     0  -0.447   0.9995  -3.7556   0.1725
 KQE  C    C  CR16  0  -0.230  -1.5170   1.6437   0.9762
 KQE  O    O  O2    0  -0.507  -4.3734  -0.1798  -0.4736
 KQE  C12  C  CR6   0   0.247   3.4305  -0.5776  -0.0925
 KQE  C14  C  CR16  0  -0.342   3.5453   1.8655  -0.5966
 KQE  C15  C  CR16  0  -0.057   4.2845   3.0330  -0.6760
 KQE  C8   C  CR15  0  -0.234  -0.1422  -3.0465   0.2689
 KQE  F    F  F     0  -0.303  -5.8150   1.1125   0.6227
 KQE  F1   F  F     0  -0.302  -5.1395   1.7306  -1.3218
 KQE  F2   F  F     0  -0.272  -6.4069   0.0035  -1.1214
 KQE  N1   N  N     0  -0.400   5.5795   3.1065  -0.3864
 KQE  N2   N  N     0  -0.266   2.1383  -0.4571   0.0291
 KQE  N3   N  N     0  -0.410   1.4399  -1.5750   0.1195
 KQE  H1   H  HCR6  0   0.265   0.4527   0.8712   1.2323
 KQE  H2   H  HCR6  0   0.278  -2.4451  -1.7437  -0.5716
 KQE  H3   H  HCR6  0   0.292  -3.5395   2.2267   0.6581
 KQE  H4   H  HCR6  0   0.301   3.7996  -3.9614  -0.1020
 KQE  H5   H  HCR6  0   0.289   5.1593  -1.8937  -0.2604
 KQE  H6   H  HCR6  0   0.271   7.2356   2.0617   0.2390
 KQE  H7   H  HCR6  0   0.274   6.0949  -0.0946   0.4467
 KQE  H8   H  HCR6  0   0.274  -1.2625   2.6022   1.4080
 KQE  H9   H  HCR6  0   0.274   2.4955   1.8742  -0.8533
 KQE  H10  H  HCR6  0   0.270   3.8049   3.9521  -0.9925
 KQE  H11  H  HCR5  0   0.276  -1.0994  -3.5346   0.3786

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
 KQE  C16  N1   aromatic  1.326  0.020  1.326
 KQE  C16  C17  aromatic  1.387  0.020  1.387
 KQE  N1   C15  aromatic  1.329  0.020  1.329
 KQE  C17  C13  aromatic  1.391  0.020  1.391
 KQE  C15  C14  aromatic  1.384  0.020  1.384
 KQE  C13  C14  aromatic  1.393  0.020  1.393
 KQE  C13  C12  single    1.478  0.020  1.478
 KQE  C11  C12  aromatic  1.423  0.020  1.423
 KQE  C11  C10  aromatic  1.360  0.020  1.360
 KQE  F    C6   single    1.335  0.020  1.335
 KQE  C12  N2   aromatic  1.303  0.020  1.303
 KQE  C10  C9   aromatic  1.403  0.020  1.403
 KQE  F2   C6   single    1.323  0.020  1.323
 KQE  N2   N3   aromatic  1.321  0.020  1.321
 KQE  C6   O    single    1.337  0.020  1.337
 KQE  C6   F1   single    1.333  0.020  1.333
 KQE  O    C4   single    1.382  0.020  1.382
 KQE  C9   N3   aromatic  1.384  0.020  1.384
 KQE  C9   N    aromatic  1.318  0.020  1.318
 KQE  N3   C7   aromatic  1.370  0.020  1.370
 KQE  C3   C4   aromatic  1.384  0.020  1.384
 KQE  C3   C2   aromatic  1.395  0.020  1.395
 KQE  N    C8   aromatic  1.347  0.020  1.347
 KQE  C4   C5   aromatic  1.387  0.020  1.387
 KQE  C7   C8   aromatic  1.382  0.020  1.382
 KQE  C7   C2   single    1.456  0.020  1.456
 KQE  C2   C1   aromatic  1.398  0.020  1.398
 KQE  C5   C    aromatic  1.389  0.020  1.389
 KQE  C1   C    aromatic  1.383  0.020  1.383
 KQE  C1   H1   single    0.930  0.020  1.080
 KQE  C3   H2   single    0.930  0.020  1.080
 KQE  C5   H3   single    0.930  0.020  1.080
 KQE  C10  H4   single    0.930  0.020  1.080
 KQE  C11  H5   single    0.930  0.020  1.080
 KQE  C16  H6   single    0.930  0.020  1.080
 KQE  C17  H7   single    0.930  0.020  1.080
 KQE  C    H8   single    0.930  0.020  1.080
 KQE  C14  H9   single    0.930  0.020  1.080
 KQE  C15  H10  single    0.930  0.020  1.080
 KQE  C8   H11  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
 KQE  H1   C1   C    119.36  3.000
 KQE  H1   C1   C2   120.90  3.000
 KQE  C    C1   C2   119.74  3.000
 KQE  C7   C2   C3   117.96  3.000
 KQE  C7   C2   C1   123.21  3.000
 KQE  C3   C2   C1   118.79  3.000
 KQE  H2   C3   C4   119.03  3.000
 KQE  H2   C3   C2   120.52  3.000
 KQE  C4   C3   C2   120.45  3.000
 KQE  O    C4   C5   125.15  3.000
 KQE  C5   C4   C3   121.21  3.000
 KQE  O    C4   C3   113.64  3.000
 KQE  H3   C5   C    118.63  3.000
 KQE  H3   C5   C4   123.42  3.000
 KQE  C    C5   C4   117.95  3.000
 KQE  F2   C6   F1   108.20  3.000
 KQE  F1   C6   F    107.35  3.000
 KQE  F2   C6   F    107.99  3.000
 KQE  F1   C6   O    113.00  3.000
 KQE  F2   C6   O    107.29  3.000
 KQE  F    C6   O    112.81  3.000
 KQE  N3   C7   C8   103.78  3.000
 KQE  C8   C7   C2   129.95  3.000
 KQE  N3   C7   C2   126.26  3.000
 KQE  N3   C9   N    110.87  3.000
 KQE  N    C9   C10  132.03  3.000
 KQE  N3   C9   C10  117.10  3.000
 KQE  H4   C10  C11  122.27  3.000
 KQE  H4   C10  C9   119.67  3.000
 KQE  C11  C10  C9   118.06  3.000
 KQE  H5   C11  C12  120.44  3.000
 KQE  H5   C11  C10  120.17  3.000
 KQE  C12  C11  C10  119.38  3.000
 KQE  C14  C13  C12  120.86  3.000
 KQE  C12  C13  C17  121.66  3.000
 KQE  C14  C13  C17  117.48  3.000
 KQE  H6   C16  N1   116.68  3.000
 KQE  H6   C16  C17  119.65  3.000
 KQE  N1   C16  C17  123.67  3.000
 KQE  H7   C17  C16  119.05  3.000
 KQE  H7   C17  C13  122.01  3.000
 KQE  C16  C17  C13  118.93  3.000
 KQE  C8   N    C9   105.26  3.000
 KQE  H8   C    C5   118.75  3.000
 KQE  H8   C    C1   119.38  3.000
 KQE  C5   C    C1   121.86  3.000
 KQE  C6   O    C4   123.22  3.000
 KQE  N2   C12  C13  115.45  3.000
 KQE  N2   C12  C11  122.88  3.000
 KQE  C13  C12  C11  121.67  3.000
 KQE  H9   C14  C15  119.89  3.000
 KQE  H9   C14  C13  121.16  3.000
 KQE  C15  C14  C13  118.94  3.000
 KQE  H10  C15  N1   116.60  3.000
 KQE  H10  C15  C14  119.72  3.000
 KQE  N1   C15  C14  123.68  3.000
 KQE  H11  C8   N    121.35  3.000
 KQE  H11  C8   C7   126.17  3.000
 KQE  N    C8   C7   112.47  3.000
 KQE  C15  N1   C16  117.30  3.000
 KQE  N3   N2   C12  116.89  3.000
 KQE  N2   N3   C9   125.70  3.000
 KQE  C9   N3   C7   107.62  3.000
 KQE  N2   N3   C7   126.67  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
 KQE  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 KQE  CONST_04  C4   C5   C    C1     0.00   0.0  0
 KQE  CONST_05  C5   C4   C3   C2     0.00   0.0  0
 KQE  CONST_06  N2   N3   C7   C2     0.00   0.0  0
 KQE  CONST_07  C9   N3   C7   C2   180.00   0.0  0
 KQE  CONST_08  N    C8   C7   C2   180.00   0.0  0
 KQE  CONST_09  C5   C    C1   C2     0.00   0.0  0
 KQE  CONST_10  C    C5   C4   C3     0.00   0.0  0
 KQE  CONST_13  C    C1   C2   C3     0.00   0.0  0
 KQE  CONST_14  C7   C2   C3   C4   180.00   0.0  0
 KQE  CONST_15  C12  N2   N3   C7   180.00   0.0  0
 KQE  CONST_16  C10  C9   N3   C7   180.00   0.0  0
 KQE  CONST_17  N    C9   N3   C7     0.00   0.0  0
 KQE  CONST_18  C9   N    C8   C7     0.00   0.0  0
 KQE  CONST_19  C    C1   C2   C7   180.00   0.0  0
 KQE  CONST_20  C12  C11  C10  C9     0.00   0.0  0
 KQE  CONST_21  C12  N2   N3   C9     0.00   0.0  0
 KQE  CONST_22  C8   C7   N3   C9     0.00   0.0  0
 KQE  CONST_23  C13  C12  C11  C10  180.00   0.0  0
 KQE  CONST_24  N2   C12  C11  C10    0.00   0.0  0
 KQE  CONST_25  N2   N3   C9   C10    0.00   0.0  0
 KQE  CONST_26  C8   N    C9   C10  180.00   0.0  0
 KQE  CONST_29  N3   N2   C12  C11    0.00   0.0  0
 KQE  CONST_30  N3   C9   C10  C11    0.00   0.0  0
 KQE  CONST_31  N    C9   C10  C11  180.00   0.0  0
 KQE  CONST_32  N1   C16  C17  C13    0.00   0.0  0
 KQE  CONST_33  N1   C15  C14  C13    0.00   0.0  0
 KQE  CONST_34  N3   N2   C12  C13  180.00   0.0  0
 KQE  CONST_35  C14  C15  N1   C16    0.00   0.0  0
 KQE  CONST_36  C14  C13  C17  C16    0.00   0.0  0
 KQE  CONST_37  C12  C13  C17  C16  180.00   0.0  0
 KQE  CONST_38  C15  N1   C16  C17    0.00   0.0  0
 KQE  CONST_39  C15  C14  C13  C17    0.00   0.0  0
 KQE  CONST_41  N2   N3   C9   N    180.00   0.0  0
 KQE  CONST_42  N3   C7   C8   N      0.00   0.0  0
 KQE  CONST_43  C15  C14  C13  C12  180.00   0.0  0
 KQE  CONST_45  N3   C9   N    C8     0.00   0.0  0
 KQE  CONST_46  N2   N3   C7   C8   180.00   0.0  0
 KQE  CONST_47  O    C4   C3   C2   180.00   0.0  0
 KQE  CONST_48  O    C4   C5   C    180.00   0.0  0
 KQE  CONST_49  H2   C3   C2   C1   180.00   0.0  0
 KQE  CONST_50  H3   C5   C    C1   180.00   0.0  0
 KQE  CONST_51  H11  C8   C7   C2     0.00   0.0  0
 KQE  CONST_52  H8   C    C1   C2   180.00   0.0  0
 KQE  CONST_53  H1   C1   C2   C3   180.00   0.0  0
 KQE  CONST_54  H5   C11  C10  C9   180.00   0.0  0
 KQE  CONST_55  H6   C16  C17  C13  180.00   0.0  0
 KQE  CONST_56  H10  C15  C14  C13  180.00   0.0  0
 KQE  CONST_57  H9   C14  C13  C17  180.00   0.0  0
 KQE  CONST_58  H4   C10  C9   N      0.00   0.0  0
 KQE  CONST_59  H7   C17  C13  C12    0.00   0.0  0
 KQE  Var_01    F    C6   O    C4   -64.69  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
 KQE  plan-1  C1   0.020
 KQE  plan-1  C2   0.020
 KQE  plan-1  C3   0.020
 KQE  plan-1  C4   0.020
 KQE  plan-1  C5   0.020
 KQE  plan-1  C7   0.020
 KQE  plan-1  C    0.020
 KQE  plan-1  O    0.020
 KQE  plan-1  H1   0.020
 KQE  plan-1  H2   0.020
 KQE  plan-1  H3   0.020
 KQE  plan-1  H8   0.020
 KQE  plan-2  C13  0.020
 KQE  plan-2  C16  0.020
 KQE  plan-2  C17  0.020
 KQE  plan-2  C12  0.020
 KQE  plan-2  C14  0.020
 KQE  plan-2  C15  0.020
 KQE  plan-2  N1   0.020
 KQE  plan-2  H6   0.020
 KQE  plan-2  H7   0.020
 KQE  plan-2  H9   0.020
 KQE  plan-2  H10  0.020
 KQE  plan-3  C2   0.020
 KQE  plan-3  C7   0.020
 KQE  plan-3  C9   0.020
 KQE  plan-3  C10  0.020
 KQE  plan-3  C11  0.020
 KQE  plan-3  C13  0.020
 KQE  plan-3  N    0.020
 KQE  plan-3  C12  0.020
 KQE  plan-3  C8   0.020
 KQE  plan-3  N2   0.020
 KQE  plan-3  N3   0.020
 KQE  plan-3  H4   0.020
 KQE  plan-3  H5   0.020
 KQE  plan-3  H11  0.020

