# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 06:32:59 2020
#   Inital geometry file: a 134 line input string
#   Ligand name: N-[3-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)phenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1nc(C)cc1C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c2
#
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
 0KF  0KF  N-[3-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)phenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide  ligand  53  32  .  2022-07-22  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_0KF
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
 0KF  C3   C  CR16  0  -0.246   1.4401   2.8079   2.3253
 0KF  C4   C  CR16  0  -0.318   2.4276   1.9130   1.9376
 0KF  C2   C  CR16  0  -0.318   0.4658   3.2478   1.4434
 0KF  C6   C  CR16  0  -0.416   1.4723   1.8810  -0.2745
 0KF  C11  C  CR15  0  -0.544   5.4001  -0.8111  -1.5539
 0KF  C23  C  CR15  0  -0.114  -3.4219  -0.1802   0.1872
 0KF  C5   C  CR6   0   0.398   2.4495   1.4437   0.6230
 0KF  C1   C  CR6   0   0.361   0.5052   2.7716   0.1446
 0KF  C10  C  CR5   0   0.332   5.3095  -0.8104  -0.1750
 0KF  C12  C  CR5   0   0.266   6.3852  -1.7612  -1.8506
 0KF  C24  C  CR5   0   0.346  -4.6672  -0.3926  -0.3745
 0KF  C21  C  CR56  0   0.527  -3.9277   1.3502  -1.3315
 0KF  C20  C  CR16  0  -0.289  -3.6539   2.5029  -2.0893
 0KF  C19  C  CR16  0  -0.306  -2.4655   3.1328  -1.8945
 0KF  C18  C  CR6   0   0.498  -1.5691   2.5871  -0.9355
 0KF  C8   C  C     0   0.512   4.4805   0.0123   0.7280
 0KF  C27  C  C     0   0.585  -5.4570  -2.3893   0.7869
 0KF  C30  C  CH2   0  -0.464  -6.9724  -3.9044   2.1879
 0KF  C31  C  CH2   0  -0.464  -6.3333  -4.7656   1.1637
 0KF  C29  C  CH1   0  -0.435  -6.6113  -3.3184   0.8467
 0KF  C16  C  CH3   0  -0.736   6.8962  -2.1775  -3.1865
 0KF  N13  N  N     0  -0.281   6.8523  -2.2969  -0.7328
 0KF  N25  N  N     0  -0.495  -4.9716   0.5402  -1.2978
 0KF  N32  N  N     0  -0.282  -1.7947   1.5297  -0.2251
 0KF  N22  N  N     0  -0.350  -2.9681   0.9398  -0.4408
 0KF  N14  N  NR5   0  -0.324   6.2076  -1.7191   0.2692
 0KF  N7   N  NH1   0  -0.767   3.3936   0.5488   0.1162
 0KF  O9   O  O     0  -0.451   4.7699   0.1857   1.8983
 0KF  O28  O  O     0  -0.477  -4.4668  -2.5050   1.4904
 0KF  O17  O  O2    0  -0.514  -0.4072   3.2405  -0.7787
 0KF  H1   H  HCR6  0   0.270   1.4341   3.1673   3.3457
 0KF  H2   H  HCR6  0   0.287   3.1630   1.5928   2.6558
 0KF  H3   H  HCR6  0   0.275  -0.2997   3.9460   1.7549
 0KF  H4   H  HCR6  0   0.287   1.4736   1.5344  -1.3014
 0KF  H5   H  HCR5  0   0.278   4.8566  -0.1976  -2.2553
 0KF  H6   H  HCR5  0   0.307  -2.8430  -0.6913   0.9325
 0KF  H7   H  HCR6  0   0.300  -4.3824   2.8636  -2.8012
 0KF  H8   H  HCR6  0   0.298  -2.1926   4.0237  -2.4414
 0KF  H10  H  HCH2  0   0.261  -6.3785  -3.5941   3.0376
 0KF  H11  H  HCH2  0   0.261  -5.2996  -5.0513   1.3083
 0KF  H12  H  HCH2  0   0.267  -6.9407  -5.4974   0.6485
 0KF  H13  H  HCH1  0   0.285  -7.4298  -3.1171   0.1653
 0KF  H14  H  HCH3  0   0.249   7.3117  -1.3307  -3.7332
 0KF  H15  H  HCH3  0   0.249   7.6768  -2.9291  -3.0840
 0KF  H16  H  HCH3  0   0.250   6.0994  -2.5993  -3.7998
 0KF  H20  H  HNH1  0   0.430   3.2325   0.2647  -0.8379
 0KF  N26  N  NH1   0  -0.735  -5.5904  -1.3895  -0.1217
 0KF  C15  C  CH3   0  -0.513   6.5113  -2.1264   1.6263
 0KF  H9   H  HCH2  0   0.267  -8.0268  -4.0325   2.3922
 0KF  H17  H  HCH3  0   0.259   7.0022  -1.3280   2.1765
 0KF  H18  H  HCH3  0   0.258   5.6081  -2.4200   2.1548
 0KF  H19  H  HCH3  0   0.265   7.1767  -2.9811   1.5615
 0KF  H21  H  HNH1  0   0.414  -6.4336  -1.3429  -0.6740

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
 0KF  N13  C12  aromatic  1.325  0.020  1.325
 0KF  N13  N14  aromatic  1.324  0.020  1.324
 0KF  C16  C12  single    1.490  0.020  1.490
 0KF  C15  N14  single    1.449  0.020  1.449
 0KF  C12  C11  aromatic  1.400  0.020  1.400
 0KF  N14  C10  aromatic  1.353  0.020  1.353
 0KF  C11  C10  aromatic  1.382  0.020  1.382
 0KF  C10  C8   single    1.476  0.020  1.476
 0KF  O9   C8   double    1.218  0.020  1.218
 0KF  C8   N7   single    1.358  0.020  1.358
 0KF  N7   C5   single    1.396  0.020  1.396
 0KF  C6   C5   aromatic  1.397  0.020  1.397
 0KF  C6   C1   aromatic  1.380  0.020  1.380
 0KF  C5   C4   aromatic  1.396  0.020  1.396
 0KF  O17  C1   single    1.380  0.020  1.380
 0KF  O17  C18  single    1.342  0.020  1.342
 0KF  C1   C2   aromatic  1.384  0.020  1.384
 0KF  C4   C3   aromatic  1.388  0.020  1.388
 0KF  C19  C18  aromatic  1.422  0.020  1.422
 0KF  C19  C20  aromatic  1.359  0.020  1.359
 0KF  C18  N32  aromatic  1.294  0.020  1.294
 0KF  C20  C21  aromatic  1.406  0.020  1.406
 0KF  N32  N22  aromatic  1.331  0.020  1.331
 0KF  C21  N22  aromatic  1.372  0.020  1.372
 0KF  C21  N25  aromatic  1.322  0.020  1.322
 0KF  N22  C23  aromatic  1.362  0.020  1.362
 0KF  N25  C24  aromatic  1.347  0.020  1.347
 0KF  C2   C3   aromatic  1.386  0.020  1.386
 0KF  C23  C24  aromatic  1.383  0.020  1.383
 0KF  C24  N26  single    1.382  0.020  1.382
 0KF  N26  C27  single    1.358  0.020  1.358
 0KF  C27  O28  double    1.220  0.020  1.220
 0KF  C27  C29  single    1.483  0.020  1.483
 0KF  C31  C29  single    1.507  0.020  1.507
 0KF  C31  C30  single    1.483  0.020  1.483
 0KF  C29  C30  single    1.508  0.020  1.508
 0KF  C3   H1   single    0.930  0.020  1.080
 0KF  C4   H2   single    0.930  0.020  1.080
 0KF  C2   H3   single    0.930  0.020  1.080
 0KF  C6   H4   single    0.930  0.020  1.080
 0KF  C11  H5   single    0.930  0.020  1.080
 0KF  C23  H6   single    0.930  0.020  1.080
 0KF  C20  H7   single    0.930  0.020  1.080
 0KF  C19  H8   single    0.930  0.020  1.080
 0KF  C30  H9   single    0.970  0.020  1.090
 0KF  C30  H10  single    0.970  0.020  1.090
 0KF  C31  H11  single    0.970  0.020  1.090
 0KF  C31  H12  single    0.970  0.020  1.090
 0KF  C29  H13  single    0.970  0.020  1.090
 0KF  C16  H14  single    0.970  0.020  1.090
 0KF  C16  H15  single    0.970  0.020  1.090
 0KF  C16  H16  single    0.970  0.020  1.090
 0KF  C15  H17  single    0.970  0.020  1.090
 0KF  C15  H18  single    0.970  0.020  1.090
 0KF  C15  H19  single    0.970  0.020  1.090
 0KF  N7   H20  single    0.860  0.020  1.020
 0KF  N26  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
 0KF  H1   C3   C2   119.40  3.000
 0KF  H1   C3   C4   118.79  3.000
 0KF  C2   C3   C4   121.81  3.000
 0KF  H2   C4   C5   121.16  3.000
 0KF  H2   C4   C3   119.43  3.000
 0KF  C5   C4   C3   119.40  3.000
 0KF  H3   C2   C1   120.82  3.000
 0KF  H3   C2   C3   121.27  3.000
 0KF  C1   C2   C3   117.90  3.000
 0KF  H4   C6   C1   119.68  3.000
 0KF  H4   C6   C5   120.51  3.000
 0KF  C1   C6   C5   119.81  3.000
 0KF  H5   C11  C12  127.05  3.000
 0KF  H5   C11  C10  127.98  3.000
 0KF  C12  C11  C10  104.94  3.000
 0KF  H6   C23  N22  122.15  3.000
 0KF  H6   C23  C24  134.02  3.000
 0KF  N22  C23  C24  103.83  3.000
 0KF  N7   C5   C6   116.13  3.000
 0KF  C6   C5   C4   119.26  3.000
 0KF  N7   C5   C4   124.61  3.000
 0KF  O17  C1   C6   118.65  3.000
 0KF  O17  C1   C2   119.48  3.000
 0KF  C6   C1   C2   121.81  3.000
 0KF  N14  C10  C8   123.11  3.000
 0KF  C8   C10  C11  130.35  3.000
 0KF  N14  C10  C11  106.49  3.000
 0KF  N13  C12  C16  121.52  3.000
 0KF  C16  C12  C11  128.38  3.000
 0KF  N13  C12  C11  110.10  3.000
 0KF  N26  C24  N25  118.28  3.000
 0KF  N26  C24  C23  129.66  3.000
 0KF  N25  C24  C23  112.06  3.000
 0KF  N22  C21  N25  110.64  3.000
 0KF  N25  C21  C20  132.05  3.000
 0KF  N22  C21  C20  117.31  3.000
 0KF  H7   C20  C19  121.96  3.000
 0KF  H7   C20  C21  119.82  3.000
 0KF  C19  C20  C21  118.22  3.000
 0KF  H8   C19  C18  119.92  3.000
 0KF  H8   C19  C20  122.04  3.000
 0KF  C18  C19  C20  118.05  3.000
 0KF  O17  C18  N32  118.99  3.000
 0KF  N32  C18  C19  125.04  3.000
 0KF  O17  C18  C19  115.96  3.000
 0KF  O9   C8   N7   124.54  3.000
 0KF  N7   C8   C10  113.21  3.000
 0KF  O9   C8   C10  122.25  3.000
 0KF  O28  C27  N26  122.38  3.000
 0KF  O28  C27  C29  123.30  3.000
 0KF  N26  C27  C29  114.33  3.000
 0KF  H10  C30  H9   114.88  3.000
 0KF  H10  C30  C29  117.10  3.000
 0KF  H9   C30  C29  116.59  3.000
 0KF  H10  C30  C31  118.18  3.000
 0KF  H9   C30  C31  118.80  3.000
 0KF  C29  C30  C31   60.53  3.000
 0KF  H12  C31  H11  114.92  3.000
 0KF  H12  C31  C29  116.48  3.000
 0KF  H11  C31  C29  117.24  3.000
 0KF  H12  C31  C30  118.68  3.000
 0KF  H11  C31  C30  118.21  3.000
 0KF  C29  C31  C30   60.54  3.000
 0KF  H13  C29  C31  116.73  3.000
 0KF  H13  C29  C30  116.78  3.000
 0KF  C31  C29  C30   58.93  3.000
 0KF  H13  C29  C27  116.49  3.000
 0KF  C30  C29  C27  117.77  3.000
 0KF  C31  C29  C27  117.81  3.000
 0KF  H16  C16  H15  108.05  3.000
 0KF  H16  C16  H14  107.27  3.000
 0KF  H15  C16  H14  108.07  3.000
 0KF  H16  C16  C12  111.22  3.000
 0KF  H15  C16  C12  110.77  3.000
 0KF  H14  C16  C12  111.31  3.000
 0KF  N14  N13  C12  106.88  3.000
 0KF  C21  N25  C24  105.27  3.000
 0KF  N22  N32  C18  115.28  3.000
 0KF  N32  N22  C21  126.10  3.000
 0KF  C21  N22  C23  108.20  3.000
 0KF  N32  N22  C23  125.70  3.000
 0KF  N13  N14  C15  118.94  3.000
 0KF  C15  N14  C10  129.46  3.000
 0KF  N13  N14  C10  111.59  3.000
 0KF  H20  N7   C8   116.29  3.000
 0KF  H20  N7   C5   114.58  3.000
 0KF  C8   N7   C5   129.12  3.000
 0KF  C18  O17  C1   119.01  3.000
 0KF  H21  N26  C27  118.85  3.000
 0KF  H21  N26  C24  115.14  3.000
 0KF  C27  N26  C24  126.01  3.000
 0KF  H19  C15  H18  109.02  3.000
 0KF  H19  C15  H17  109.38  3.000
 0KF  H18  C15  H17  109.12  3.000
 0KF  H19  C15  N14  107.10  3.000
 0KF  H18  C15  N14  110.93  3.000
 0KF  H17  C15  N14  111.24  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
 0KF  CONST_01  C6   C5   C4   C3      0.00   0.0  0
 0KF  CONST_02  C6   C1   C2   C3      0.00   0.0  0
 0KF  CONST_03  C1   C6   C5   C4      0.00   0.0  0
 0KF  CONST_04  C1   C2   C3   C4      0.00   0.0  0
 0KF  CONST_05  C5   C6   C1   C2      0.00   0.0  0
 0KF  CONST_06  C5   C4   C3   C2      0.00   0.0  0
 0KF  CONST_07  N14  N13  C12  C11     0.00   0.0  0
 0KF  CONST_08  N13  N14  C10  C11     0.00   0.0  0
 0KF  CONST_09  C18  N32  N22  C23   180.00   0.0  0
 0KF  CONST_10  C20  C21  N22  C23   180.00   0.0  0
 0KF  CONST_11  N25  C21  N22  C23     0.00   0.0  0
 0KF  CONST_12  C21  N25  C24  C23     0.00   0.0  0
 0KF  CONST_13  C12  N13  N14  C10     0.00   0.0  0
 0KF  CONST_14  N13  C12  C11  C10     0.00   0.0  0
 0KF  CONST_15  N14  C10  C11  C12     0.00   0.0  0
 0KF  CONST_16  C20  C21  N25  C24   180.00   0.0  0
 0KF  CONST_17  N22  C21  N25  C24     0.00   0.0  0
 0KF  CONST_18  N32  N22  C23  C24   180.00   0.0  0
 0KF  CONST_19  C21  N22  C23  C24     0.00   0.0  0
 0KF  CONST_20  C18  C19  C20  C21     0.00   0.0  0
 0KF  CONST_21  C18  N32  N22  C21     0.00   0.0  0
 0KF  CONST_22  N32  C18  C19  C20     0.00   0.0  0
 0KF  CONST_23  N32  N22  C21  C20     0.00   0.0  0
 0KF  CONST_24  N22  N32  C18  C19     0.00   0.0  0
 0KF  CONST_25  N22  C21  C20  C19     0.00   0.0  0
 0KF  CONST_26  N25  C21  C20  C19   180.00   0.0  0
 0KF  CONST_27  N32  N22  C21  N25   180.00   0.0  0
 0KF  CONST_28  N22  C23  C24  N25     0.00   0.0  0
 0KF  CONST_29  N7   C5   C4   C3    180.00   0.0  0
 0KF  CONST_30  O17  C1   C2   C3    180.00   0.0  0
 0KF  CONST_31  C15  N14  C10  C11   180.00   0.0  0
 0KF  CONST_32  O17  C1   C6   C5    180.00   0.0  0
 0KF  CONST_33  N7   C5   C6   C1    180.00   0.0  0
 0KF  CONST_34  C16  C12  C11  C10   180.00   0.0  0
 0KF  CONST_35  C15  N14  N13  C12   180.00   0.0  0
 0KF  CONST_36  C8   C10  C11  C12   180.00   0.0  0
 0KF  CONST_37  N26  C24  N25  C21   180.00   0.0  0
 0KF  CONST_38  O17  C18  C19  C20   180.00   0.0  0
 0KF  CONST_39  N13  N14  C10  C8    180.00   0.0  0
 0KF  CONST_40  N14  N13  C12  C16   180.00   0.0  0
 0KF  CONST_41  O17  C18  N32  N22   180.00   0.0  0
 0KF  CONST_42  N26  C24  C23  N22   180.00   0.0  0
 0KF  CONST_43  H4   C6   C5   C4    180.00   0.0  0
 0KF  CONST_44  H3   C2   C3   C4    180.00   0.0  0
 0KF  CONST_45  H2   C4   C3   C2    180.00   0.0  0
 0KF  CONST_46  H1   C3   C4   C5    180.00   0.0  0
 0KF  CONST_47  H8   C19  C20  C21   180.00   0.0  0
 0KF  CONST_48  H6   C23  N22  C21   180.00   0.0  0
 0KF  CONST_49  H7   C20  C19  C18   180.00   0.0  0
 0KF  CONST_50  H5   C11  C12  N13   180.00   0.0  0
 0KF  CONST_51  C10  C8   N7   C5    180.00   0.0  0
 0KF  CONST_52  C29  C27  N26  C24   180.00   0.0  0
 0KF  CONST_53  C8   N7   C5   C4      0.00   0.0  0
 0KF  CONST_54  C8   N7   C5   C6    180.00   0.0  0
 0KF  CONST_55  C27  N26  C24  C23     0.00   0.0  0
 0KF  CONST_56  N25  C24  N26  C27   180.00   0.0  0
 0KF  CONST_57  H20  N7   C5   C4    180.00   0.0  0
 0KF  CONST_58  H21  N26  C24  C23   180.00   0.0  0
 0KF  CONST_59  O9   C8   N7   C5      0.00   0.0  0
 0KF  CONST_60  O28  C27  N26  C24     0.00   0.0  0
 0KF  Var_01    C19  C18  O17  C1    179.46  30.0  2
 0KF  Var_02    C30  C31  C29  C27   107.28  30.0  1
 0KF  Var_03    O9   C8   C10  C11  -158.05  30.0  2
 0KF  Var_04    N26  C27  C29  C30  -145.72  30.0  1
 0KF  Var_05    H14  C16  C12  C11    58.81  30.0  2
 0KF  Var_06    H17  C15  N14  C10   -69.02  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 0KF  chir_01  C29  C27  C31  C30  both

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
 0KF  plan-1  C11  0.020
 0KF  plan-1  C10  0.020
 0KF  plan-1  C12  0.020
 0KF  plan-1  C8   0.020
 0KF  plan-1  C16  0.020
 0KF  plan-1  N13  0.020
 0KF  plan-1  N14  0.020
 0KF  plan-1  H5   0.020
 0KF  plan-1  C15  0.020
 0KF  plan-2  C3   0.020
 0KF  plan-2  C4   0.020
 0KF  plan-2  C2   0.020
 0KF  plan-2  C6   0.020
 0KF  plan-2  C5   0.020
 0KF  plan-2  C1   0.020
 0KF  plan-2  N7   0.020
 0KF  plan-2  O17  0.020
 0KF  plan-2  H1   0.020
 0KF  plan-2  H2   0.020
 0KF  plan-2  H3   0.020
 0KF  plan-2  H4   0.020
 0KF  plan-3  C23  0.020
 0KF  plan-3  C24  0.020
 0KF  plan-3  C21  0.020
 0KF  plan-3  C20  0.020
 0KF  plan-3  C19  0.020
 0KF  plan-3  C18  0.020
 0KF  plan-3  N25  0.020
 0KF  plan-3  N32  0.020
 0KF  plan-3  N22  0.020
 0KF  plan-3  O17  0.020
 0KF  plan-3  H6   0.020
 0KF  plan-3  H7   0.020
 0KF  plan-3  H8   0.020
 0KF  plan-3  N26  0.020
 0KF  plan-4  C24  0.020
 0KF  plan-4  C27  0.020
 0KF  plan-4  C29  0.020
 0KF  plan-4  O28  0.020
 0KF  plan-4  N26  0.020
 0KF  plan-4  H21  0.020
 0KF  plan-5  C5   0.020
 0KF  plan-5  C10  0.020
 0KF  plan-5  C8   0.020
 0KF  plan-5  N7   0.020
 0KF  plan-5  O9   0.020
 0KF  plan-5  H20  0.020

