# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 06:31:43 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: 1-{3-[6-(tetrahydro-2H-pyran-4-ylamino)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(NC4CCOCC4)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
 507  507  1-{3-[6-(tetrahydro-2H-pyran-4-ylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl}ethanone  ligand  45  25  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_507
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
 507  CAA   C  CH3   0  -0.801   5.9104   2.5827  -0.0288
 507  OAB   O  O     0  -0.395   5.9090   0.2237  -0.2905
 507  CAC   C  CR16  0  -0.216   1.6199   2.1832   0.3090
 507  CAD   C  CR16  0  -0.306   2.9931   2.3061   0.1874
 507  CAE   C  CR16  0  -0.317   1.0090   0.9392   0.2623
 507  CAF   C  CR16  0  -0.321  -2.5591  -3.0317   0.0074
 507  CAG   C  CR16  0  -0.293  -1.4865  -3.8513  -0.0768
 507  CAH   C  CR15  0  -0.254   1.8608  -2.7909  -0.0762
 507  CAI   C  CR16  0  -0.375   3.1544  -0.0835  -0.0347
 507  CAJ   C  CH2   0  -0.185  -4.5124   2.7561   0.8470
 507  CAK   C  CH2   0  -0.183  -3.0788   2.7745  -1.0007
 507  CAL   C  CH2   0  -0.468  -4.5925   1.2367   0.8706
 507  CAM   C  CH2   0  -0.462  -3.0642   1.2568  -1.0959
 507  NAN   N  N     0  -0.451   1.0043  -3.8229  -0.1265
 507  NAO   N  N     0  -0.347  -1.1550  -1.0706   0.1230
 507  OAQ   O  O2    0  -0.481  -4.2839   3.2587  -0.4507
 507  CAR   C  C     0   0.368   5.2565   1.2320  -0.1169
 507  CAS   C  CR6   0   0.005   3.7715   1.1611   0.0160
 507  CAT   C  CR6   0   0.092   1.7696  -0.2243   0.0874
 507  CAU   C  CR6   0   0.534  -2.3453  -1.6151   0.1184
 507  CAV   C  CR5   0   0.324   1.2084  -1.5687   0.0260
 507  CAW   C  CR56  0   0.486  -0.1990  -3.2755  -0.0564
 507  CAX   C  CH1   0  -0.074  -3.3205   0.6410   0.2806
 507  NAY   N  N     0  -0.411  -0.1176  -1.9119   0.0425
 507  HAA   H  HCH3  0   0.272   6.9910   2.4861  -0.0990
 507  HAAA  H  HCH3  0   0.270   5.5625   3.2312  -0.8346
 507  HAAB  H  HCH3  0   0.268   5.6580   3.0776   0.9101
 507  HAC   H  HCR6  0   0.263   1.0100   3.0667   0.4454
 507  HAD   H  HCR6  0   0.265   3.4433   3.2888   0.2270
 507  HAE   H  HCR6  0   0.292  -0.0624   0.8724   0.3632
 507  HAF   H  HCR6  0   0.288  -3.5681  -3.4208   0.0013
 507  HAG   H  HCR6  0   0.293  -1.5882  -4.9244  -0.1575
 507  HAH   H  HCR5  0   0.268   2.9283  -2.9490  -0.1122
 507  HAI   H  HCR6  0   0.258   3.7759  -0.9582  -0.1723
 507  HAJA  H  HCH2  0   0.200  -3.7159   3.0869   1.5306
 507  HAK   H  HCH2  0   0.194  -2.2205   3.1139  -0.4001
 507  HAKA  H  HCH2  0   0.241  -2.9757   3.2214  -1.9909
 507  HAL   H  HCH2  0   0.251  -4.7317   0.9016   1.9011
 507  HALA  H  HCH2  0   0.233  -5.4639   0.9021   0.2974
 507  HAM   H  HCH2  0   0.230  -3.8376   0.9202  -1.7928
 507  HAMA  H  HCH2  0   0.246  -2.1005   0.9319  -1.4945
 507  HAX   H  HCH1  0   0.242  -2.4865   0.9027   0.9406
 507  NAP   N  NH1   0  -0.682  -3.4157  -0.8018   0.2551
 507  HAJ   H  HCH2  0   0.242  -5.4474   3.1929   1.2002
 507  HNAP  H  HNH1  0   0.398  -4.3181  -1.2006   0.0511

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
 507  CAA  CAR   single    1.503  0.020  1.503
 507  OAB  CAR   double    1.213  0.020  1.213
 507  CAC  CAD   aromatic  1.384  0.020  1.384
 507  CAC  CAE   aromatic  1.387  0.020  1.387
 507  CAD  CAS   aromatic  1.395  0.020  1.395
 507  CAE  CAT   aromatic  1.401  0.020  1.401
 507  CAF  CAG   aromatic  1.352  0.020  1.352
 507  CAF  CAU   aromatic  1.437  0.020  1.437
 507  CAG  CAW   aromatic  1.411  0.020  1.411
 507  CAH  NAN   aromatic  1.342  0.020  1.342
 507  CAH  CAV   aromatic  1.389  0.020  1.389
 507  CAI  CAS   aromatic  1.390  0.020  1.390
 507  CAI  CAT   aromatic  1.397  0.020  1.397
 507  CAJ  CAL   single    1.522  0.020  1.522
 507  CAJ  OAQ   single    1.410  0.020  1.410
 507  CAK  CAM   single    1.521  0.020  1.521
 507  CAK  OAQ   single    1.410  0.020  1.410
 507  CAL  CAX   single    1.523  0.020  1.523
 507  CAM  CAX   single    1.530  0.020  1.530
 507  NAN  CAW   aromatic  1.324  0.020  1.324
 507  NAO  CAU   aromatic  1.309  0.020  1.309
 507  NAO  NAY   aromatic  1.338  0.020  1.338
 507  NAP  CAU   single    1.351  0.020  1.351
 507  NAP  CAX   single    1.446  0.020  1.446
 507  CAR  CAS   single    1.493  0.020  1.493
 507  CAT  CAV   single    1.458  0.020  1.458
 507  CAV  NAY   aromatic  1.370  0.020  1.370
 507  CAW  NAY   aromatic  1.370  0.020  1.370
 507  CAA  HAA   single    0.970  0.020  1.090
 507  CAA  HAAA  single    0.970  0.020  1.090
 507  CAA  HAAB  single    0.970  0.020  1.090
 507  CAC  HAC   single    0.930  0.020  1.080
 507  CAD  HAD   single    0.930  0.020  1.080
 507  CAE  HAE   single    0.930  0.020  1.080
 507  CAF  HAF   single    0.930  0.020  1.080
 507  CAG  HAG   single    0.930  0.020  1.080
 507  CAH  HAH   single    0.930  0.020  1.080
 507  CAI  HAI   single    0.930  0.020  1.080
 507  CAJ  HAJ   single    0.970  0.020  1.090
 507  CAJ  HAJA  single    0.970  0.020  1.090
 507  CAK  HAK   single    0.970  0.020  1.090
 507  CAK  HAKA  single    0.970  0.020  1.090
 507  CAL  HAL   single    0.970  0.020  1.090
 507  CAL  HALA  single    0.970  0.020  1.090
 507  CAM  HAM   single    0.970  0.020  1.090
 507  CAM  HAMA  single    0.970  0.020  1.090
 507  NAP  HNAP  single    0.860  0.020  1.020
 507  CAX  HAX   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
 507  HAAB  CAA  HAAA  106.99  3.000
 507  HAAB  CAA  HAA   109.02  3.000
 507  HAAA  CAA  HAA   108.78  3.000
 507  HAAB  CAA  CAR   110.94  3.000
 507  HAAA  CAA  CAR   110.61  3.000
 507  HAA   CAA  CAR   110.41  3.000
 507  HAC   CAC  CAE   119.24  3.000
 507  HAC   CAC  CAD   119.85  3.000
 507  CAE   CAC  CAD   120.92  3.000
 507  HAD   CAD  CAS   121.20  3.000
 507  HAD   CAD  CAC   119.37  3.000
 507  CAS   CAD  CAC   119.44  3.000
 507  HAE   CAE  CAT   119.98  3.000
 507  HAE   CAE  CAC   119.35  3.000
 507  CAT   CAE  CAC   120.67  3.000
 507  HAF   CAF  CAU   119.60  3.000
 507  HAF   CAF  CAG   121.43  3.000
 507  CAU   CAF  CAG   118.96  3.000
 507  HAG   CAG  CAW   119.48  3.000
 507  HAG   CAG  CAF   122.12  3.000
 507  CAW   CAG  CAF   118.39  3.000
 507  HAH   CAH  CAV   126.56  3.000
 507  HAH   CAH  NAN   121.13  3.000
 507  CAV   CAH  NAN   112.31  3.000
 507  HAI   CAI  CAT   119.94  3.000
 507  HAI   CAI  CAS   118.27  3.000
 507  CAT   CAI  CAS   121.80  3.000
 507  HAJA  CAJ  HAJ   107.39  3.000
 507  HAJA  CAJ  OAQ   110.31  3.000
 507  HAJ   CAJ  OAQ   107.10  3.000
 507  HAJA  CAJ  CAL   109.19  3.000
 507  HAJ   CAJ  CAL   110.47  3.000
 507  OAQ   CAJ  CAL   112.25  3.000
 507  HAKA  CAK  HAK   107.16  3.000
 507  HAKA  CAK  OAQ   107.10  3.000
 507  HAK   CAK  OAQ   110.33  3.000
 507  HAKA  CAK  CAM   110.55  3.000
 507  HAK   CAK  CAM   109.52  3.000
 507  OAQ   CAK  CAM   112.04  3.000
 507  HALA  CAL  HAL   107.36  3.000
 507  HALA  CAL  CAX   110.00  3.000
 507  HAL   CAL  CAX   110.60  3.000
 507  HALA  CAL  CAJ   109.80  3.000
 507  HAL   CAL  CAJ   109.13  3.000
 507  CAX   CAL  CAJ   109.91  3.000
 507  HAMA  CAM  HAM   107.43  3.000
 507  HAMA  CAM  CAX   110.89  3.000
 507  HAM   CAM  CAX   109.32  3.000
 507  HAMA  CAM  CAK   109.16  3.000
 507  HAM   CAM  CAK   109.88  3.000
 507  CAX   CAM  CAK   110.12  3.000
 507  CAW   NAN  CAH   105.08  3.000
 507  NAY   NAO  CAU   116.31  3.000
 507  CAK   OAQ  CAJ   112.02  3.000
 507  CAS   CAR  OAB   120.55  3.000
 507  CAS   CAR  CAA   118.05  3.000
 507  OAB   CAR  CAA   121.40  3.000
 507  CAR   CAS  CAI   118.74  3.000
 507  CAR   CAS  CAD   121.80  3.000
 507  CAI   CAS  CAD   119.45  3.000
 507  CAV   CAT  CAI   118.07  3.000
 507  CAV   CAT  CAE   124.20  3.000
 507  CAI   CAT  CAE   117.73  3.000
 507  NAP   CAU  NAO   118.01  3.000
 507  NAP   CAU  CAF   118.90  3.000
 507  NAO   CAU  CAF   123.08  3.000
 507  NAY   CAV  CAT   127.09  3.000
 507  NAY   CAV  CAH   103.60  3.000
 507  CAT   CAV  CAH   129.31  3.000
 507  NAY   CAW  NAN   111.19  3.000
 507  NAY   CAW  CAG   117.50  3.000
 507  NAN   CAW  CAG   131.30  3.000
 507  HAX   CAX  NAP   107.40  3.000
 507  HAX   CAX  CAM   108.57  3.000
 507  NAP   CAX  CAM   113.38  3.000
 507  HAX   CAX  CAL   108.00  3.000
 507  NAP   CAX  CAL   110.00  3.000
 507  CAM   CAX  CAL   109.33  3.000
 507  CAW   NAY  CAV   107.83  3.000
 507  CAW   NAY  NAO   125.75  3.000
 507  CAV   NAY  NAO   126.42  3.000
 507  HNAP  NAP  CAX   117.22  3.000
 507  HNAP  NAP  CAU   116.80  3.000
 507  CAX   NAP  CAU   123.38  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
 507  CONST_01  CAI   CAS  CAD  CAC    0.00   0.0  0
 507  CONST_02  CAI   CAT  CAE  CAC    0.00   0.0  0
 507  CONST_03  CAV   CAT  CAE  CAC  180.00   0.0  0
 507  CONST_04  CAT   CAE  CAC  CAD    0.00   0.0  0
 507  CONST_05  CAT   CAI  CAS  CAD    0.00   0.0  0
 507  CONST_06  CAS   CAD  CAC  CAE    0.00   0.0  0
 507  CONST_07  CAS   CAI  CAT  CAE    0.00   0.0  0
 507  CONST_08  CAH   CAV  CAT  CAE  180.00   0.0  0
 507  CONST_09  NAY   CAV  CAT  CAE    0.00   0.0  0
 507  CONST_10  NAN   CAW  CAG  CAF  180.00   0.0  0
 507  CONST_11  NAY   CAW  CAG  CAF    0.00   0.0  0
 507  CONST_12  NAY   NAO  CAU  CAF    0.00   0.0  0
 507  CONST_13  NAO   CAU  CAF  CAG    0.00   0.0  0
 507  CONST_14  CAH   NAN  CAW  CAG  180.00   0.0  0
 507  CONST_15  NAO   NAY  CAW  CAG    0.00   0.0  0
 507  CONST_16  CAV   NAY  CAW  CAG  180.00   0.0  0
 507  CONST_17  NAY   CAW  NAN  CAH    0.00   0.0  0
 507  CONST_18  CAI   CAT  CAV  CAH    0.00   0.0  0
 507  CONST_19  NAO   NAY  CAV  CAH  180.00   0.0  0
 507  CONST_20  CAW   NAY  CAV  CAH    0.00   0.0  0
 507  CONST_21  NAY   CAV  CAT  CAI  180.00   0.0  0
 507  CONST_22  CAT   CAV  CAH  NAN  180.00   0.0  0
 507  CONST_23  NAY   CAV  CAH  NAN    0.00   0.0  0
 507  CONST_24  NAO   NAY  CAW  NAN  180.00   0.0  0
 507  CONST_25  CAV   NAY  CAW  NAN    0.00   0.0  0
 507  CONST_26  CAT   CAV  NAY  NAO    0.00   0.0  0
 507  CONST_27  CAV   CAT  CAI  CAS  180.00   0.0  0
 507  CONST_28  CAW   NAY  CAV  CAT  180.00   0.0  0
 507  CONST_29  CAW   CAG  CAF  CAU    0.00   0.0  0
 507  CONST_30  CAV   NAY  NAO  CAU  180.00   0.0  0
 507  CONST_31  CAW   NAY  NAO  CAU    0.00   0.0  0
 507  CONST_32  CAW   NAN  CAH  CAV    0.00   0.0  0
 507  CONST_33  CAR   CAS  CAD  CAC  180.00   0.0  0
 507  CONST_34  NAP   CAU  CAF  CAG  180.00   0.0  0
 507  CONST_35  NAY   NAO  CAU  NAP  180.00   0.0  0
 507  CONST_36  CAT   CAI  CAS  CAR  180.00   0.0  0
 507  CONST_37  CAX   NAP  CAU  CAF  180.00   0.0  0
 507  CONST_38  CAX   NAP  CAU  NAO    0.00   0.0  0
 507  CONST_39  HAE   CAE  CAC  CAD  180.00   0.0  0
 507  CONST_40  HAI   CAI  CAS  CAD  180.00   0.0  0
 507  CONST_41  HAD   CAD  CAC  CAE  180.00   0.0  0
 507  CONST_42  HAG   CAG  CAW  NAN    0.00   0.0  0
 507  CONST_43  HAF   CAF  CAU  NAO  180.00   0.0  0
 507  CONST_44  HAC   CAC  CAD  CAS  180.00   0.0  0
 507  CONST_45  HAH   CAH  CAV  CAT    0.00   0.0  0
 507  CONST_46  HNAP  NAP  CAU  CAF    0.00   0.0  0
 507  Var_01    CAM   CAK  OAQ  CAJ   59.41  30.0  1
 507  Var_02    CAL   CAJ  OAQ  CAK  -59.63  30.0  1
 507  Var_03    CAX   CAL  CAJ  OAQ   56.43  30.0  1
 507  Var_04    CAX   CAM  CAK  OAQ  -56.14  30.0  1
 507  Var_05    CAD   CAS  CAR  CAA    1.42  30.0  2
 507  Var_06    HAA   CAA  CAR  CAS  177.61  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
 507  chir_01  CAX  CAL  CAM  NAP  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
 507  plan-1  CAC   0.020
 507  plan-1  CAD   0.020
 507  plan-1  CAE   0.020
 507  plan-1  CAI   0.020
 507  plan-1  CAR   0.020
 507  plan-1  CAS   0.020
 507  plan-1  CAT   0.020
 507  plan-1  CAV   0.020
 507  plan-1  HAC   0.020
 507  plan-1  HAD   0.020
 507  plan-1  HAE   0.020
 507  plan-1  HAI   0.020
 507  plan-2  CAF   0.020
 507  plan-2  CAG   0.020
 507  plan-2  CAH   0.020
 507  plan-2  NAN   0.020
 507  plan-2  NAO   0.020
 507  plan-2  CAT   0.020
 507  plan-2  CAU   0.020
 507  plan-2  CAV   0.020
 507  plan-2  CAW   0.020
 507  plan-2  NAY   0.020
 507  plan-2  HAF   0.020
 507  plan-2  HAG   0.020
 507  plan-2  HAH   0.020
 507  plan-2  NAP   0.020
 507  plan-3  CAU   0.020
 507  plan-3  CAX   0.020
 507  plan-3  NAP   0.020
 507  plan-3  HNAP  0.020
 507  plan-4  CAA   0.020
 507  plan-4  OAB   0.020
 507  plan-4  CAR   0.020
 507  plan-4  CAS   0.020

