# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:36:57 2022
#   Inital geometry file: a 101 line input string
#   Ligand name: 1-(3-{6-[(cyclopropylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl}phenyl)ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)c1cccc(c1)c2cnc3ccc(NCC4CC4)nn23
#
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
 IYZ  IYZ  1-(3-{6-[(cyclopropylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl}phenyl)ethanone  ligand  41  23  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_IYZ
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
 IYZ  CAJ   C  CH2   0  -0.491  -4.6296   3.6439  -0.0931
 IYZ  CAK   C  CH2   0  -0.486  -5.5382   2.5032  -0.4387
 IYZ  CAV   C  CH1   0  -0.286  -4.4730   2.3296   0.6035
 IYZ  CAL   C  CH2   0  -0.262  -3.2750   1.4782   0.2937
 IYZ  NAO   N  NH1   0  -0.671  -3.6155   0.0776   0.4240
 IYZ  CAS   C  CR6   0   0.513  -2.7069  -0.9028   0.2243
 IYZ  CAF   C  CR16  0  -0.316  -3.1492  -2.2708   0.2104
 IYZ  CAG   C  CR16  0  -0.293  -2.2366  -3.2550   0.0466
 IYZ  NAN   N  N     0  -0.338  -1.4549  -0.5524   0.0732
 IYZ  NAW   N  N     0  -0.402  -0.5816  -1.5553  -0.0806
 IYZ  CAU   C  CR56  0   0.487  -0.8805  -2.8918  -0.1022
 IYZ  NAM   N  N     0  -0.454   0.2109  -3.6236  -0.2609
 IYZ  CAH   C  CR15  0  -0.253   1.2190  -2.7367  -0.3360
 IYZ  CAT   C  CR5   0   0.307   0.7723  -1.4293  -0.2266
 IYZ  CAR   C  CR6   0   0.087   1.5262  -0.1831  -0.2642
 IYZ  CAI   C  CR16  0  -0.354   2.8712  -0.2121   0.1025
 IYZ  CAE   C  CR16  0  -0.294   0.9797   1.0343  -0.6875
 IYZ  CAC   C  CR16  0  -0.223   1.7654   2.1746  -0.7421
 IYZ  CAD   C  CR16  0  -0.300   3.1032   2.1312  -0.3824
 IYZ  CAQ   C  CR6   0  -0.001   3.6659   0.9287   0.0430
 IYZ  CAP   C  C     0   0.366   5.0971   0.8291   0.4532
 IYZ  CAA   C  CH3   0  -0.801   5.9452   2.0680   0.3784
 IYZ  OAB   O  O     0  -0.395   5.5549  -0.2277   0.8355
 IYZ  HAJ1  H  HCH2  0   0.255  -5.0378   4.4735   0.4688
 IYZ  HAJ2  H  HCH2  0   0.248  -3.8732   3.9250  -0.8158
 IYZ  HAK1  H  HCH2  0   0.248  -5.3964   2.0160  -1.3965
 IYZ  HAK2  H  HCH2  0   0.254  -6.5694   2.5517  -0.1140
 IYZ  HAV   H  HCH1  0   0.266  -4.8078   2.2860   1.6347
 IYZ  HAL1  H  HCH2  0   0.246  -2.4574   1.7128   0.9791
 IYZ  HAL2  H  HCH2  0   0.226  -2.9072   1.7012  -0.7166
 IYZ  HAO   H  HNH1  0   0.400  -4.5813  -0.1647   0.2695
 IYZ  HAF   H  HCR6  0   0.288  -4.2008  -2.4899   0.3357
 IYZ  HAG   H  HCR6  0   0.292  -2.5129  -4.3001   0.0322
 IYZ  HAH   H  HCR5  0   0.265   2.2408  -3.0526  -0.4866
 IYZ  HAI   H  HCR6  0   0.260   3.3087  -1.1384   0.4517
 IYZ  HAE   H  HCR6  0   0.270  -0.0587   1.0932  -0.9771
 IYZ  HAC   H  HCR6  0   0.266   1.3276   3.1066  -1.0735
 IYZ  HAD   H  HCR6  0   0.266   3.6954   3.0351  -0.4345
 IYZ  HAA1  H  HCH3  0   0.272   6.9570   1.8545   0.7150
 IYZ  HAA2  H  HCH3  0   0.270   5.9873   2.4483  -0.6436
 IYZ  HAA3  H  HCH3  0   0.269   5.5289   2.8636   0.9983

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
 IYZ  CAJ  CAK   single    1.499  0.020  1.499
 IYZ  CAJ  CAV   single    1.496  0.020  1.496
 IYZ  CAJ  HAJ1  single    0.970  0.020  1.090
 IYZ  CAJ  HAJ2  single    0.970  0.020  1.090
 IYZ  CAK  CAV   single    1.500  0.020  1.500
 IYZ  CAK  HAK1  single    0.970  0.020  1.090
 IYZ  CAK  HAK2  single    0.970  0.020  1.090
 IYZ  CAV  CAL   single    1.502  0.020  1.502
 IYZ  CAV  HAV   single    0.970  0.020  1.090
 IYZ  CAL  NAO   single    1.447  0.020  1.447
 IYZ  CAL  HAL1  single    0.970  0.020  1.090
 IYZ  CAL  HAL2  single    0.970  0.020  1.090
 IYZ  NAO  CAS   single    1.352  0.020  1.352
 IYZ  NAO  HAO   single    0.890  0.020  1.040
 IYZ  CAS  CAF   aromatic  1.438  0.020  1.438
 IYZ  CAS  NAN   aromatic  1.309  0.020  1.309
 IYZ  CAF  CAG   aromatic  1.352  0.020  1.352
 IYZ  CAF  HAF   single    0.930  0.020  1.080
 IYZ  CAG  CAU   aromatic  1.412  0.020  1.412
 IYZ  CAG  HAG   single    0.930  0.020  1.080
 IYZ  NAN  NAW   aromatic  1.339  0.020  1.339
 IYZ  NAW  CAU   aromatic  1.370  0.020  1.370
 IYZ  NAW  CAT   aromatic  1.368  0.020  1.368
 IYZ  CAU  NAM   aromatic  1.324  0.020  1.324
 IYZ  NAM  CAH   aromatic  1.345  0.020  1.345
 IYZ  CAH  CAT   aromatic  1.386  0.020  1.386
 IYZ  CAH  HAH   single    0.930  0.020  1.080
 IYZ  CAT  CAR   single    1.457  0.020  1.457
 IYZ  CAR  CAI   aromatic  1.394  0.020  1.394
 IYZ  CAR  CAE   aromatic  1.400  0.020  1.400
 IYZ  CAI  CAQ   aromatic  1.392  0.020  1.392
 IYZ  CAI  HAI   single    0.930  0.020  1.080
 IYZ  CAE  CAC   aromatic  1.386  0.020  1.386
 IYZ  CAE  HAE   single    0.930  0.020  1.080
 IYZ  CAC  CAD   aromatic  1.386  0.020  1.386
 IYZ  CAC  HAC   single    0.930  0.020  1.080
 IYZ  CAD  CAQ   aromatic  1.394  0.020  1.394
 IYZ  CAD  HAD   single    0.930  0.020  1.080
 IYZ  CAQ  CAP   single    1.492  0.020  1.492
 IYZ  CAP  CAA   single    1.503  0.020  1.503
 IYZ  CAP  OAB   double    1.213  0.020  1.213
 IYZ  CAA  HAA1  single    0.970  0.020  1.090
 IYZ  CAA  HAA2  single    0.970  0.020  1.090
 IYZ  CAA  HAA3  single    0.970  0.020  1.090

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
 IYZ  HAJ2  CAJ  HAJ1  114.27  3.000
 IYZ  HAJ2  CAJ  CAV   117.75  3.000
 IYZ  HAJ1  CAJ  CAV   118.13  3.000
 IYZ  HAJ2  CAJ  CAK   117.83  3.000
 IYZ  HAJ1  CAJ  CAK   118.34  3.000
 IYZ  CAV   CAJ  CAK    60.14  3.000
 IYZ  HAK2  CAK  HAK1  114.20  3.000
 IYZ  HAK2  CAK  CAV   118.24  3.000
 IYZ  HAK1  CAK  CAV   117.97  3.000
 IYZ  HAK2  CAK  CAJ   118.32  3.000
 IYZ  HAK1  CAK  CAJ   117.81  3.000
 IYZ  CAV   CAK  CAJ    59.83  3.000
 IYZ  HAV   CAV  CAL   114.79  3.000
 IYZ  HAV   CAV  CAK   116.48  3.000
 IYZ  CAL   CAV  CAK   119.25  3.000
 IYZ  HAV   CAV  CAJ   116.46  3.000
 IYZ  CAL   CAV  CAJ   119.05  3.000
 IYZ  CAK   CAV  CAJ    60.03  3.000
 IYZ  HAL2  CAL  HAL1  106.44  3.000
 IYZ  HAL2  CAL  NAO   110.98  3.000
 IYZ  HAL1  CAL  NAO   109.11  3.000
 IYZ  HAL2  CAL  CAV   109.99  3.000
 IYZ  HAL1  CAL  CAV   110.24  3.000
 IYZ  NAO   CAL  CAV   110.02  3.000
 IYZ  HAO   NAO  CAS   116.57  3.000
 IYZ  HAO   NAO  CAL   116.39  3.000
 IYZ  CAS   NAO  CAL   122.04  3.000
 IYZ  NAN   CAS  CAF   123.22  3.000
 IYZ  NAN   CAS  NAO   117.77  3.000
 IYZ  CAF   CAS  NAO   119.00  3.000
 IYZ  HAF   CAF  CAG   121.52  3.000
 IYZ  HAF   CAF  CAS   119.40  3.000
 IYZ  CAG   CAF  CAS   119.08  3.000
 IYZ  HAG   CAG  CAU   119.53  3.000
 IYZ  HAG   CAG  CAF   122.19  3.000
 IYZ  CAU   CAG  CAF   118.28  3.000
 IYZ  NAW   NAN  CAS   115.89  3.000
 IYZ  CAT   NAW  CAU   107.71  3.000
 IYZ  CAT   NAW  NAN   126.09  3.000
 IYZ  CAU   NAW  NAN   126.19  3.000
 IYZ  NAM   CAU  NAW   111.19  3.000
 IYZ  NAM   CAU  CAG   131.49  3.000
 IYZ  NAW   CAU  CAG   117.32  3.000
 IYZ  CAH   NAM  CAU   105.08  3.000
 IYZ  HAH   CAH  CAT   126.28  3.000
 IYZ  HAH   CAH  NAM   121.61  3.000
 IYZ  CAT   CAH  NAM   112.09  3.000
 IYZ  CAR   CAT  CAH   129.65  3.000
 IYZ  CAR   CAT  NAW   126.43  3.000
 IYZ  CAH   CAT  NAW   103.92  3.000
 IYZ  CAE   CAR  CAI   118.30  3.000
 IYZ  CAE   CAR  CAT   123.34  3.000
 IYZ  CAI   CAR  CAT   118.33  3.000
 IYZ  HAI   CAI  CAQ   118.99  3.000
 IYZ  HAI   CAI  CAR   119.50  3.000
 IYZ  CAQ   CAI  CAR   121.50  3.000
 IYZ  HAE   CAE  CAC   119.33  3.000
 IYZ  HAE   CAE  CAR   120.26  3.000
 IYZ  CAC   CAE  CAR   120.40  3.000
 IYZ  HAC   CAC  CAD   119.81  3.000
 IYZ  HAC   CAC  CAE   119.44  3.000
 IYZ  CAD   CAC  CAE   120.75  3.000
 IYZ  HAD   CAD  CAQ   120.96  3.000
 IYZ  HAD   CAD  CAC   119.32  3.000
 IYZ  CAQ   CAD  CAC   119.72  3.000
 IYZ  CAP   CAQ  CAD   121.91  3.000
 IYZ  CAP   CAQ  CAI   118.77  3.000
 IYZ  CAD   CAQ  CAI   119.32  3.000
 IYZ  OAB   CAP  CAA   121.37  3.000
 IYZ  OAB   CAP  CAQ   120.44  3.000
 IYZ  CAA   CAP  CAQ   118.19  3.000
 IYZ  HAA3  CAA  HAA2  107.02  3.000
 IYZ  HAA3  CAA  HAA1  108.80  3.000
 IYZ  HAA2  CAA  HAA1  108.80  3.000
 IYZ  HAA3  CAA  CAP   110.95  3.000
 IYZ  HAA2  CAA  CAP   110.83  3.000
 IYZ  HAA1  CAA  CAP   110.35  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
 IYZ  CONST_01  CAU   CAG  CAF  CAS     0.00   0.0  0
 IYZ  CONST_02  CAU   NAW  NAN  CAS     0.00   0.0  0
 IYZ  CONST_03  CAT   NAW  NAN  CAS   180.00   0.0  0
 IYZ  CONST_04  NAW   NAN  CAS  CAF     0.00   0.0  0
 IYZ  CONST_05  NAW   CAU  CAG  CAF     0.00   0.0  0
 IYZ  CONST_06  NAM   CAU  CAG  CAF   180.00   0.0  0
 IYZ  CONST_07  NAN   CAS  CAF  CAG     0.00   0.0  0
 IYZ  CONST_08  NAN   NAW  CAU  CAG     0.00   0.0  0
 IYZ  CONST_09  CAT   NAW  CAU  CAG   180.00   0.0  0
 IYZ  CONST_10  CAH   NAM  CAU  CAG   180.00   0.0  0
 IYZ  CONST_11  NAM   CAU  NAW  NAN   180.00   0.0  0
 IYZ  CONST_12  CAH   CAT  NAW  NAN   180.00   0.0  0
 IYZ  CONST_13  CAR   CAT  NAW  NAN     0.00   0.0  0
 IYZ  CONST_14  CAH   NAM  CAU  NAW     0.00   0.0  0
 IYZ  CONST_15  NAM   CAH  CAT  NAW     0.00   0.0  0
 IYZ  CONST_18  CAH   CAT  NAW  CAU     0.00   0.0  0
 IYZ  CONST_19  CAR   CAT  NAW  CAU   180.00   0.0  0
 IYZ  CONST_20  CAT   CAH  NAM  CAU     0.00   0.0  0
 IYZ  CONST_21  CAT   NAW  CAU  NAM     0.00   0.0  0
 IYZ  CONST_22  CAR   CAT  CAH  NAM   180.00   0.0  0
 IYZ  CONST_25  CAQ   CAI  CAR  CAT   180.00   0.0  0
 IYZ  CONST_26  CAC   CAE  CAR  CAT   180.00   0.0  0
 IYZ  CONST_27  CAD   CAQ  CAI  CAR     0.00   0.0  0
 IYZ  CONST_28  CAD   CAC  CAE  CAR     0.00   0.0  0
 IYZ  CONST_29  CAC   CAE  CAR  CAI     0.00   0.0  0
 IYZ  CONST_30  CAC   CAD  CAQ  CAI     0.00   0.0  0
 IYZ  CONST_31  CAQ   CAI  CAR  CAE     0.00   0.0  0
 IYZ  CONST_32  CAQ   CAD  CAC  CAE     0.00   0.0  0
 IYZ  CONST_33  CAG   CAF  CAS  NAO   180.00   0.0  0
 IYZ  CONST_34  NAW   NAN  CAS  NAO   180.00   0.0  0
 IYZ  CONST_35  CAP   CAQ  CAI  CAR   180.00   0.0  0
 IYZ  CONST_36  CAP   CAQ  CAD  CAC   180.00   0.0  0
 IYZ  CONST_37  HAG   CAG  CAF  CAS   180.00   0.0  0
 IYZ  CONST_38  HAF   CAF  CAS  NAN   180.00   0.0  0
 IYZ  CONST_39  HAH   CAH  CAT  NAW   180.00   0.0  0
 IYZ  CONST_40  HAI   CAI  CAR  CAT     0.00   0.0  0
 IYZ  CONST_41  HAE   CAE  CAR  CAT     0.00   0.0  0
 IYZ  CONST_42  HAC   CAC  CAE  CAR   180.00   0.0  0
 IYZ  CONST_43  HAD   CAD  CAQ  CAI   180.00   0.0  0
 IYZ  CONST_44  CAF   CAS  NAO  CAL   180.00   0.0  0
 IYZ  CONST_45  NAN   CAS  NAO  CAL     0.00   0.0  0
 IYZ  Var_01    CAL   CAV  CAK  CAJ  -108.63  30.0  1
 IYZ  Var_02    NAO   CAL  CAV  CAJ  -148.65  30.0  3
 IYZ  Var_03    CAS   NAO  CAL  CAV  -178.72  30.0  3
 IYZ  Var_04    CAA   CAP  CAQ  CAI   179.75  30.0  2
 IYZ  Var_05    HAA1  CAA  CAP  CAQ   179.39  30.0  3

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
 IYZ  chir_01  CAV  CAJ  CAK  CAL  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
 IYZ  plan-1  CAT  0.020
 IYZ  plan-1  CAR  0.020
 IYZ  plan-1  CAI  0.020
 IYZ  plan-1  CAE  0.020
 IYZ  plan-1  CAC  0.020
 IYZ  plan-1  CAD  0.020
 IYZ  plan-1  CAQ  0.020
 IYZ  plan-1  CAP  0.020
 IYZ  plan-1  HAI  0.020
 IYZ  plan-1  HAE  0.020
 IYZ  plan-1  HAC  0.020
 IYZ  plan-1  HAD  0.020
 IYZ  plan-2  NAO  0.020
 IYZ  plan-2  CAS  0.020
 IYZ  plan-2  CAF  0.020
 IYZ  plan-2  CAG  0.020
 IYZ  plan-2  NAN  0.020
 IYZ  plan-2  NAW  0.020
 IYZ  plan-2  CAU  0.020
 IYZ  plan-2  NAM  0.020
 IYZ  plan-2  CAH  0.020
 IYZ  plan-2  CAT  0.020
 IYZ  plan-2  CAR  0.020
 IYZ  plan-2  HAF  0.020
 IYZ  plan-2  HAG  0.020
 IYZ  plan-2  HAH  0.020
 IYZ  plan-3  CAL  0.020
 IYZ  plan-3  NAO  0.020
 IYZ  plan-3  CAS  0.020
 IYZ  plan-3  HAO  0.020
 IYZ  plan-4  CAQ  0.020
 IYZ  plan-4  CAP  0.020
 IYZ  plan-4  CAA  0.020
 IYZ  plan-4  OAB  0.020

