# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 02:05:35 2020
#   Inital geometry file: a 104 line input string
#   Ligand name: (2S)-2-{[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino}-3-methylbutan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@@H](CO)Nc1ccc2ncc(n2n1)c3cccc(N)c3
#
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
 IZZ  IZZ  (2S)-2-{[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino}-3-methylbutan-1-ol  ligand  44  23  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IZZ
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
 IZZ  OAR   O  OH1   0  -0.672   3.8633  -0.9371   2.0572
 IZZ  CAT   C  CH2   0  -0.169   2.6811  -1.3137   1.3900
 IZZ  CAM   C  CH1   0  -0.083   2.7516  -0.8353  -0.0546
 IZZ  CAO   C  CH1   0  -0.246   3.9567  -1.3722  -0.8429
 IZZ  CAW   C  CH3   0  -0.672   4.1016  -2.8833  -0.6938
 IZZ  CAV   C  CH3   0  -0.647   3.8389  -0.9989  -2.3188
 IZZ  NAJ   N  NH1   0  -0.675   2.7485   0.6130  -0.1277
 IZZ  CAG   C  CR6   0   0.521   1.6384   1.3731  -0.0062
 IZZ  CAK   C  CR16  0  -0.322   1.7890   2.8036   0.0379
 IZZ  CAI   C  CR16  0  -0.294   0.6845   3.5799   0.1086
 IZZ  NAC   N  N     0  -0.337   0.4753   0.7749   0.0403
 IZZ  NAA   N  N     0  -0.401  -0.5945   1.5776   0.1109
 IZZ  CAD   C  CR56  0   0.484  -0.5770   2.9475   0.1408
 IZZ  NAE   N  N     0  -0.456  -1.8033   3.4413   0.1950
 IZZ  CAF   C  CR15  0  -0.255  -2.6125   2.3661   0.1938
 IZZ  CAB   C  CR5   0   0.290  -1.9019   1.1775   0.1420
 IZZ  CAH   C  CR6   0   0.076  -2.3885  -0.1979   0.1322
 IZZ  CAL   C  CR16  0  -0.407  -3.6511  -0.4357  -0.4132
 IZZ  CAQ   C  CR16  0  -0.337  -1.6709  -1.2619   0.6862
 IZZ  CAS   C  CR16  0  -0.239  -2.2340  -2.5303   0.6847
 IZZ  CAU   C  CR16  0  -0.334  -3.4884  -2.7659   0.1483
 IZZ  CAN   C  CR6   0   0.329  -4.2208  -1.7108  -0.4095
 IZZ  NAP   N  NH2   0  -0.862  -5.4482  -1.9347  -0.9983
 IZZ  HOAR  H  HOH1  0   0.457   3.7797  -1.1857   2.9816
 IZZ  HAT   H  HCH2  0   0.204   2.5296  -2.4000   1.4026
 IZZ  HATA  H  HCH2  0   0.217   1.7939  -0.8705   1.8606
 IZZ  HAM   H  HCH1  0   0.248   1.8420  -1.1946  -0.5456
 IZZ  HAO   H  HCH1  0   0.225   4.8649  -0.9051  -0.4448
 IZZ  HAW   H  HCH3  0   0.218   3.1848  -3.3997  -0.9893
 IZZ  HAWA  H  HCH3  0   0.234   4.9049  -3.2504  -1.3337
 IZZ  HAWB  H  HCH3  0   0.235   4.3394  -3.1786   0.3275
 IZZ  HAV   H  HCH3  0   0.230   3.7719   0.0788  -2.4644
 IZZ  HAVA  H  HCH3  0   0.227   4.7060  -1.3556  -2.8765
 IZZ  HAVB  H  HCH3  0   0.214   2.9493  -1.4518  -2.7640
 IZZ  HNAJ  H  HNH1  0   0.394   3.6281   1.0766   0.0325
 IZZ  HAK   H  HCR6  0   0.286   2.7797   3.2361   0.0063
 IZZ  HAI   H  HCR6  0   0.290   0.7417   4.6589   0.1378
 IZZ  HAF   H  HCR5  0   0.261  -3.6864   2.4669   0.2504
 IZZ  HAL   H  HCR6  0   0.251  -4.2016   0.3828  -0.8629
 IZZ  HAQ   H  HCR6  0   0.254  -0.6967  -1.1030   1.1224
 IZZ  HAS   H  HCR6  0   0.251  -1.6826  -3.3562   1.1167
 IZZ  HAU   H  HCR6  0   0.255  -3.9038  -3.7667   0.1549
 IZZ  HNAP  H  HNH2  0   0.378  -6.0490  -1.1290  -1.0694
 IZZ  HNAA  H  HNH2  0   0.378  -5.9503  -2.7403  -0.6609

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
 IZZ  OAR  CAT   single    1.409  0.020  1.409
 IZZ  CAT  CAM   single    1.523  0.020  1.523
 IZZ  CAM  CAO   single    1.537  0.020  1.537
 IZZ  CAM  NAJ   single    1.450  0.020  1.450
 IZZ  CAO  CAW   single    1.525  0.020  1.525
 IZZ  CAO  CAV   single    1.527  0.020  1.527
 IZZ  NAJ  CAG   single    1.351  0.020  1.351
 IZZ  CAG  CAK   aromatic  1.439  0.020  1.439
 IZZ  CAG  NAC   aromatic  1.309  0.020  1.309
 IZZ  CAK  CAI   aromatic  1.352  0.020  1.352
 IZZ  CAI  CAD   aromatic  1.411  0.020  1.411
 IZZ  NAC  NAA   aromatic  1.339  0.020  1.339
 IZZ  NAA  CAD   aromatic  1.370  0.020  1.370
 IZZ  NAA  CAB   aromatic  1.368  0.020  1.368
 IZZ  CAD  NAE   aromatic  1.323  0.020  1.323
 IZZ  NAE  CAF   aromatic  1.346  0.020  1.346
 IZZ  CAF  CAB   aromatic  1.386  0.020  1.386
 IZZ  CAB  CAH   single    1.459  0.020  1.459
 IZZ  CAH  CAL   aromatic  1.396  0.020  1.396
 IZZ  CAH  CAQ   aromatic  1.398  0.020  1.398
 IZZ  CAL  CAN   aromatic  1.397  0.020  1.397
 IZZ  CAQ  CAS   aromatic  1.388  0.020  1.388
 IZZ  CAS  CAU   aromatic  1.385  0.020  1.385
 IZZ  CAU  CAN   aromatic  1.400  0.020  1.400
 IZZ  CAN  NAP   single    1.380  0.020  1.380
 IZZ  OAR  HOAR  single    0.850  0.020  0.980
 IZZ  CAT  HAT   single    0.970  0.020  1.090
 IZZ  CAT  HATA  single    0.970  0.020  1.090
 IZZ  CAM  HAM   single    0.970  0.020  1.090
 IZZ  CAO  HAO   single    0.970  0.020  1.090
 IZZ  CAW  HAW   single    0.970  0.020  1.090
 IZZ  CAW  HAWA  single    0.970  0.020  1.090
 IZZ  CAW  HAWB  single    0.970  0.020  1.090
 IZZ  CAV  HAV   single    0.970  0.020  1.090
 IZZ  CAV  HAVA  single    0.970  0.020  1.090
 IZZ  CAV  HAVB  single    0.970  0.020  1.090
 IZZ  NAJ  HNAJ  single    0.890  0.020  1.040
 IZZ  CAK  HAK   single    0.930  0.020  1.080
 IZZ  CAI  HAI   single    0.930  0.020  1.080
 IZZ  CAF  HAF   single    0.930  0.020  1.080
 IZZ  CAL  HAL   single    0.930  0.020  1.080
 IZZ  CAQ  HAQ   single    0.930  0.020  1.080
 IZZ  CAS  HAS   single    0.930  0.020  1.080
 IZZ  CAU  HAU   single    0.930  0.020  1.080
 IZZ  NAP  HNAP  single    0.890  0.020  1.040
 IZZ  NAP  HNAA  single    0.890  0.020  1.040

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
 IZZ  HOAR  OAR  CAT   108.27  3.000
 IZZ  HATA  CAT  HAT   106.47  3.000
 IZZ  HATA  CAT  CAM   108.49  3.000
 IZZ  HAT   CAT  CAM   109.16  3.000
 IZZ  HATA  CAT  OAR   111.55  3.000
 IZZ  HAT   CAT  OAR   112.03  3.000
 IZZ  CAM   CAT  OAR   109.04  3.000
 IZZ  HAM   CAM  NAJ   107.67  3.000
 IZZ  HAM   CAM  CAO   107.87  3.000
 IZZ  NAJ   CAM  CAO   108.95  3.000
 IZZ  HAM   CAM  CAT   106.49  3.000
 IZZ  NAJ   CAM  CAT   111.18  3.000
 IZZ  CAO   CAM  CAT   114.39  3.000
 IZZ  HAO   CAO  CAV   108.11  3.000
 IZZ  HAO   CAO  CAW   107.94  3.000
 IZZ  CAV   CAO  CAW   110.12  3.000
 IZZ  HAO   CAO  CAM   108.33  3.000
 IZZ  CAV   CAO  CAM   110.48  3.000
 IZZ  CAW   CAO  CAM   111.74  3.000
 IZZ  HAWB  CAW  HAWA  107.34  3.000
 IZZ  HAWB  CAW  HAW   107.97  3.000
 IZZ  HAWA  CAW  HAW   107.46  3.000
 IZZ  HAWB  CAW  CAO   112.39  3.000
 IZZ  HAWA  CAW  CAO   110.25  3.000
 IZZ  HAW   CAW  CAO   111.22  3.000
 IZZ  HAVB  CAV  HAVA  107.64  3.000
 IZZ  HAVB  CAV  HAV   107.78  3.000
 IZZ  HAVA  CAV  HAV   107.70  3.000
 IZZ  HAVB  CAV  CAO   110.80  3.000
 IZZ  HAVA  CAV  CAO   110.66  3.000
 IZZ  HAV   CAV  CAO   112.07  3.000
 IZZ  HNAJ  NAJ  CAG   116.39  3.000
 IZZ  HNAJ  NAJ  CAM   116.73  3.000
 IZZ  CAG   NAJ  CAM   124.00  3.000
 IZZ  NAC   CAG  CAK   123.11  3.000
 IZZ  NAC   CAG  NAJ   118.44  3.000
 IZZ  CAK   CAG  NAJ   118.43  3.000
 IZZ  HAK   CAK  CAI   121.35  3.000
 IZZ  HAK   CAK  CAG   119.51  3.000
 IZZ  CAI   CAK  CAG   119.14  3.000
 IZZ  HAI   CAI  CAD   119.60  3.000
 IZZ  HAI   CAI  CAK   122.10  3.000
 IZZ  CAD   CAI  CAK   118.30  3.000
 IZZ  NAA   NAC  CAG   115.96  3.000
 IZZ  CAB   NAA  CAD   107.71  3.000
 IZZ  CAB   NAA  NAC   126.12  3.000
 IZZ  CAD   NAA  NAC   126.16  3.000
 IZZ  NAE   CAD  NAA   111.23  3.000
 IZZ  NAE   CAD  CAI   131.46  3.000
 IZZ  NAA   CAD  CAI   117.31  3.000
 IZZ  CAF   NAE  CAD   105.02  3.000
 IZZ  HAF   CAF  CAB   126.28  3.000
 IZZ  HAF   CAF  NAE   121.55  3.000
 IZZ  CAB   CAF  NAE   112.15  3.000
 IZZ  CAH   CAB  CAF   129.63  3.000
 IZZ  CAH   CAB  NAA   126.48  3.000
 IZZ  CAF   CAB  NAA   103.89  3.000
 IZZ  CAQ   CAH  CAL   119.31  3.000
 IZZ  CAQ   CAH  CAB   122.94  3.000
 IZZ  CAL   CAH  CAB   117.71  3.000
 IZZ  HAL   CAL  CAN   118.90  3.000
 IZZ  HAL   CAL  CAH   119.52  3.000
 IZZ  CAN   CAL  CAH   121.57  3.000
 IZZ  HAQ   CAQ  CAS   120.08  3.000
 IZZ  HAQ   CAQ  CAH   120.77  3.000
 IZZ  CAS   CAQ  CAH   119.14  3.000
 IZZ  HAS   CAS  CAU   119.09  3.000
 IZZ  HAS   CAS  CAQ   119.34  3.000
 IZZ  CAU   CAS  CAQ   121.57  3.000
 IZZ  HAU   CAU  CAN   119.86  3.000
 IZZ  HAU   CAU  CAS   120.14  3.000
 IZZ  CAN   CAU  CAS   120.00  3.000
 IZZ  NAP   CAN  CAU   120.87  3.000
 IZZ  NAP   CAN  CAL   120.66  3.000
 IZZ  CAU   CAN  CAL   118.40  3.000
 IZZ  HNAA  NAP  HNAP  111.46  3.000
 IZZ  HNAA  NAP  CAN   115.48  3.000
 IZZ  HNAP  NAP  CAN   115.52  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
 IZZ  CONST_01  CAD   CAI  CAK  CAG    0.00   0.0  0
 IZZ  CONST_02  CAD   NAA  NAC  CAG    0.00   0.0  0
 IZZ  CONST_03  CAB   NAA  NAC  CAG  180.00   0.0  0
 IZZ  CONST_04  NAA   NAC  CAG  CAK    0.00   0.0  0
 IZZ  CONST_05  NAA   CAD  CAI  CAK    0.00   0.0  0
 IZZ  CONST_06  NAE   CAD  CAI  CAK  180.00   0.0  0
 IZZ  CONST_07  NAC   CAG  CAK  CAI    0.00   0.0  0
 IZZ  CONST_08  NAC   NAA  CAD  CAI    0.00   0.0  0
 IZZ  CONST_09  CAB   NAA  CAD  CAI  180.00   0.0  0
 IZZ  CONST_10  CAF   NAE  CAD  CAI  180.00   0.0  0
 IZZ  CONST_11  NAE   CAD  NAA  NAC  180.00   0.0  0
 IZZ  CONST_12  CAF   CAB  NAA  NAC  180.00   0.0  0
 IZZ  CONST_13  CAH   CAB  NAA  NAC    0.00   0.0  0
 IZZ  CONST_14  CAF   NAE  CAD  NAA    0.00   0.0  0
 IZZ  CONST_15  NAE   CAF  CAB  NAA    0.00   0.0  0
 IZZ  CONST_18  CAF   CAB  NAA  CAD    0.00   0.0  0
 IZZ  CONST_19  CAH   CAB  NAA  CAD  180.00   0.0  0
 IZZ  CONST_20  CAB   CAF  NAE  CAD    0.00   0.0  0
 IZZ  CONST_21  CAB   NAA  CAD  NAE    0.00   0.0  0
 IZZ  CONST_22  CAH   CAB  CAF  NAE  180.00   0.0  0
 IZZ  CONST_25  CAN   CAL  CAH  CAB  180.00   0.0  0
 IZZ  CONST_26  CAS   CAQ  CAH  CAB  180.00   0.0  0
 IZZ  CONST_27  CAU   CAN  CAL  CAH    0.00   0.0  0
 IZZ  CONST_28  CAU   CAS  CAQ  CAH    0.00   0.0  0
 IZZ  CONST_29  CAS   CAQ  CAH  CAL    0.00   0.0  0
 IZZ  CONST_30  CAS   CAU  CAN  CAL    0.00   0.0  0
 IZZ  CONST_31  CAN   CAL  CAH  CAQ    0.00   0.0  0
 IZZ  CONST_32  CAN   CAU  CAS  CAQ    0.00   0.0  0
 IZZ  CONST_33  CAI   CAK  CAG  NAJ  180.00   0.0  0
 IZZ  CONST_34  NAA   NAC  CAG  NAJ  180.00   0.0  0
 IZZ  CONST_35  NAP   CAN  CAL  CAH  180.00   0.0  0
 IZZ  CONST_36  NAP   CAN  CAU  CAS  180.00   0.0  0
 IZZ  CONST_37  HAI   CAI  CAK  CAG  180.00   0.0  0
 IZZ  CONST_38  HAK   CAK  CAG  NAC  180.00   0.0  0
 IZZ  CONST_39  HAF   CAF  CAB  NAA  180.00   0.0  0
 IZZ  CONST_40  HAL   CAL  CAH  CAB    0.00   0.0  0
 IZZ  CONST_41  HAQ   CAQ  CAH  CAB    0.00   0.0  0
 IZZ  CONST_42  HAS   CAS  CAQ  CAH  180.00   0.0  0
 IZZ  CONST_43  HAU   CAU  CAN  CAL  180.00   0.0  0
 IZZ  CONST_44  CAK   CAG  NAJ  CAM  180.00   0.0  0
 IZZ  CONST_45  NAC   CAG  NAJ  CAM    0.00   0.0  0
 IZZ  CONST_46  HNAJ  NAJ  CAG  CAK    0.00   0.0  0
 IZZ  Var_01    HAW   CAW  CAO  CAM   55.69  30.0  3
 IZZ  Var_02    HAV   CAV  CAO  CAM   58.26  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
 IZZ  chir_01  CAM  CAT  CAO  NAJ  positiv

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
 IZZ  plan-1  CAB   0.020
 IZZ  plan-1  CAH   0.020
 IZZ  plan-1  CAL   0.020
 IZZ  plan-1  CAQ   0.020
 IZZ  plan-1  CAS   0.020
 IZZ  plan-1  CAU   0.020
 IZZ  plan-1  CAN   0.020
 IZZ  plan-1  NAP   0.020
 IZZ  plan-1  HAL   0.020
 IZZ  plan-1  HAQ   0.020
 IZZ  plan-1  HAS   0.020
 IZZ  plan-1  HAU   0.020
 IZZ  plan-2  NAJ   0.020
 IZZ  plan-2  CAG   0.020
 IZZ  plan-2  CAK   0.020
 IZZ  plan-2  CAI   0.020
 IZZ  plan-2  NAC   0.020
 IZZ  plan-2  NAA   0.020
 IZZ  plan-2  CAD   0.020
 IZZ  plan-2  NAE   0.020
 IZZ  plan-2  CAF   0.020
 IZZ  plan-2  CAB   0.020
 IZZ  plan-2  CAH   0.020
 IZZ  plan-2  HAK   0.020
 IZZ  plan-2  HAI   0.020
 IZZ  plan-2  HAF   0.020
 IZZ  plan-3  CAM   0.020
 IZZ  plan-3  NAJ   0.020
 IZZ  plan-3  CAG   0.020
 IZZ  plan-3  HNAJ  0.020
 IZZ  plan-4  CAN   0.020
 IZZ  plan-4  NAP   0.020
 IZZ  plan-4  HNAP  0.020
 IZZ  plan-4  HNAA  0.020

