# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 05:14:12 2020
#   Inital geometry file: a 136 line input string
#   Ligand name: N-[3-(dimethylamino)propyl]-4-[(4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCCN[S](=O)(=O)c1ccc(Nc2nccc(n2)c3cnc4cccnn34)cc1
#
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
 I1P  I1P  N-[3-(dimethylamino)propyl]-4-[(4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide  ligand  56  32  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_I1P
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
 I1P  C22   C  CR16  0  -0.349  -1.2591   1.2124    1.2136
 I1P  C1    C  CR16  0  -0.284   1.3194  -0.2652   -9.2558
 I1P  C2    C  CR16  0  -0.283   1.1854   1.0097   -8.7956
 I1P  C7    C  CR5   0   0.283   0.2976   0.4611   -5.4206
 I1P  C6    C  CR16  0  -0.050   1.0931  -1.3397   -8.3633
 I1P  C3    C  CR56  0   0.513   0.8268   1.1818   -7.4497
 I1P  N5    N  N     0  -0.232   0.7598  -1.2010   -7.1147
 I1P  C11   C  CR16  0  -0.385  -0.0532  -1.7612   -4.2704
 I1P  C10   C  CR6   0   0.259  -0.0057  -0.3644   -4.2689
 I1P  C9    C  CR15  0  -0.190   0.3102   1.8438   -5.5046
 I1P  C17   C  CR6   0   0.389  -1.1150   0.1246    0.3393
 I1P  C14   C  CR6   0   0.608  -0.5483  -0.3596   -2.0568
 I1P  C13   C  CR16  0   0.013  -0.3734  -2.3573   -3.0670
 I1P  N15   N  N     0  -0.503  -0.2542   0.3230   -3.1568
 I1P  C18   C  CR16  0  -0.303  -1.3226  -1.1684    0.8369
 I1P  C19   C  CR16  0  -0.222  -1.6573  -1.3528    2.1662
 I1P  C20   C  CR6   0  -0.233  -1.7924  -0.2653    3.0191
 I1P  N4    N  N     0  -0.413   0.6327   0.0484   -6.6858
 I1P  N8    N  N     0  -0.445   0.6296   2.2768   -6.7325
 I1P  N13   N  N     0  -0.468  -0.6243  -1.6814   -1.9537
 I1P  N16   N  NH1   0  -0.774  -0.7805   0.4297   -0.9632
 I1P  C21   C  CR16  0  -0.218  -1.5924   1.0243    2.5371
 I1P  S23   S  S     0   1.371  -2.1530  -0.5254    4.7246
 I1P  N24   N  NC1   0  -0.727  -0.7200  -0.8023    5.4932
 I1P  C25   C  CH2   0  -0.271   0.3071   0.2361    5.4587
 I1P  C26   C  CH2   0  -0.469   1.4684  -0.1637    6.3549
 I1P  C27   C  CH2   0  -0.255   2.5589   0.8986    6.3235
 I1P  N28   N  NT    0  -0.407   3.7733   0.4998    7.0087
 I1P  C29   C  CH3   0  -0.520   4.8542   1.4148    6.7113
 I1P  C30   C  CH3   0  -0.528   3.5910   0.3719    8.4390
 I1P  O31   O  OS    0  -0.661  -2.9164  -1.7566    4.8557
 I1P  O32   O  OS    0  -0.661  -2.6830   0.7179    5.2618
 I1P  H22   H  HCR6  0   0.282  -1.1084   2.2201    0.8462
 I1P  H2    H  HCR6  0   0.301   1.3424   1.8777   -9.4203
 I1P  H6    H  HCR6  0   0.304   1.1927  -2.3628   -8.6982
 I1P  H11   H  HCR6  0   0.289   0.1449  -2.3506   -5.1495
 I1P  H9    H  HCR5  0   0.277   0.0925   2.5273   -4.6987
 I1P  H13   H  HCR6  0   0.279  -0.4308  -3.4373   -2.9951
 I1P  H18   H  HCR6  0   0.298  -1.2273  -2.0237    0.1896
 I1P  H19   H  HCR6  0   0.282  -1.8187  -2.3613    2.5236
 I1P  H16   H  HNH1  0   0.414  -0.6741   1.4133   -1.1633
 I1P  H21   H  HCR6  0   0.285  -1.7003   1.8854    3.1821
 I1P  H24   H  HNC1  0   0.406  -0.3610  -1.7267    5.2743
 I1P  H251  H  HCH2  0   0.256  -0.1317   1.1678    5.8172
 I1P  H252  H  HCH2  0   0.235   0.6690   0.4124    4.4386
 I1P  H261  H  HCH2  0   0.234   1.8894  -1.1147    6.0147
 I1P  H262  H  HCH2  0   0.243   1.0933  -0.3182    7.3687
 I1P  H271  H  HCH2  0   0.190   2.1578   1.8474    6.7237
 I1P  H272  H  HCH2  0   0.229   2.8196   1.0937    5.2791
 I1P  H291  H  HCH3  0   0.232   5.7747   1.0714    7.1852
 I1P  H292  H  HCH3  0   0.232   5.0276   1.4544    5.6347
 I1P  H293  H  HCH3  0   0.190   4.6650   2.4434    7.0581
 I1P  H301  H  HCH3  0   0.237   2.8497  -0.3918    8.6735
 I1P  H302  H  HCH3  0   0.234   4.5295   0.0664    8.9037
 I1P  H303  H  HCH3  0   0.190   3.2708   1.3107    8.9194
 I1P  H1    H  HCR6  0   0.295   1.5920  -0.4735  -10.2798

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
 I1P  C22  C17   aromatic  1.403  0.020  1.403
 I1P  C22  C21   aromatic  1.378  0.020  1.378
 I1P  C22  H22   single    0.930  0.020  1.080
 I1P  C1   C2    aromatic  1.362  0.020  1.362
 I1P  C1   C6    aromatic  1.415  0.020  1.415
 I1P  C1   H1    single    0.930  0.020  1.080
 I1P  C2   C3    aromatic  1.403  0.020  1.403
 I1P  C2   H2    single    0.930  0.020  1.080
 I1P  C7   C10   single    1.449  0.020  1.449
 I1P  C7   C9    aromatic  1.385  0.020  1.385
 I1P  C7   N4    aromatic  1.372  0.020  1.372
 I1P  C6   N5    aromatic  1.300  0.020  1.300
 I1P  C6   H6    single    0.930  0.020  1.080
 I1P  C3   N4    aromatic  1.381  0.020  1.381
 I1P  C3   N8    aromatic  1.324  0.020  1.324
 I1P  N5   N4    aromatic  1.327  0.020  1.327
 I1P  C11  C10   aromatic  1.398  0.020  1.398
 I1P  C11  C13   aromatic  1.381  0.020  1.381
 I1P  C11  H11   single    0.930  0.020  1.080
 I1P  C10  N15   aromatic  1.331  0.020  1.331
 I1P  C9   N8    aromatic  1.341  0.020  1.341
 I1P  C9   H9    single    0.930  0.020  1.080
 I1P  C17  C18   aromatic  1.401  0.020  1.401
 I1P  C17  N16   single    1.379  0.020  1.379
 I1P  C14  N15   aromatic  1.328  0.020  1.328
 I1P  C14  N13   aromatic  1.328  0.020  1.328
 I1P  C14  N16   single    1.369  0.020  1.369
 I1P  C13  N13   aromatic  1.326  0.020  1.326
 I1P  C13  H13   single    0.930  0.020  1.080
 I1P  C18  C19   aromatic  1.383  0.020  1.383
 I1P  C18  H18   single    0.930  0.020  1.080
 I1P  C19  C20   aromatic  1.389  0.020  1.389
 I1P  C19  H19   single    0.930  0.020  1.080
 I1P  C20  C21   aromatic  1.391  0.020  1.391
 I1P  C20  S23   single    1.762  0.020  1.762
 I1P  N16  H16   single    0.860  0.020  1.020
 I1P  C21  H21   single    0.930  0.020  1.080
 I1P  S23  N24   single    1.650  0.020  1.650
 I1P  S23  O31   double    1.455  0.020  1.455
 I1P  S23  O32   double    1.454  0.020  1.454
 I1P  N24  C25   single    1.461  0.020  1.461
 I1P  N24  H24   single    0.890  0.020  1.040
 I1P  C25  C26   single    1.520  0.020  1.520
 I1P  C25  H251  single    0.970  0.020  1.090
 I1P  C25  H252  single    0.970  0.020  1.090
 I1P  C26  C27   single    1.523  0.020  1.523
 I1P  C26  H261  single    0.970  0.020  1.090
 I1P  C26  H262  single    0.970  0.020  1.090
 I1P  C27  N28   single    1.450  0.020  1.450
 I1P  C27  H271  single    0.970  0.020  1.090
 I1P  C27  H272  single    0.970  0.020  1.090
 I1P  N28  C29   single    1.447  0.020  1.447
 I1P  N28  C30   single    1.448  0.020  1.448
 I1P  C29  H291  single    0.970  0.020  1.090
 I1P  C29  H292  single    0.970  0.020  1.090
 I1P  C29  H293  single    0.970  0.020  1.090
 I1P  C30  H301  single    0.970  0.020  1.090
 I1P  C30  H302  single    0.970  0.020  1.090
 I1P  C30  H303  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
 I1P  H22   C22  C21   119.12  3.000
 I1P  H22   C22  C17   119.71  3.000
 I1P  C21   C22  C17   121.17  3.000
 I1P  H1    C1   C6    119.47  3.000
 I1P  H1    C1   C2    121.72  3.000
 I1P  C6    C1   C2    118.81  3.000
 I1P  H2    C2   C3    119.53  3.000
 I1P  H2    C2   C1    122.83  3.000
 I1P  C3    C2   C1    117.64  3.000
 I1P  N4    C7   C9    104.01  3.000
 I1P  N4    C7   C10   127.77  3.000
 I1P  C9    C7   C10   128.22  3.000
 I1P  H6    C6   N5    114.97  3.000
 I1P  H6    C6   C1    120.56  3.000
 I1P  N5    C6   C1    124.47  3.000
 I1P  N8    C3   N4    111.00  3.000
 I1P  N8    C3   C2    131.23  3.000
 I1P  N4    C3   C2    117.77  3.000
 I1P  N4    N5   C6    115.82  3.000
 I1P  H11   C11  C13   121.19  3.000
 I1P  H11   C11  C10   122.80  3.000
 I1P  C13   C11  C10   116.01  3.000
 I1P  N15   C10  C11   120.72  3.000
 I1P  N15   C10  C7    114.14  3.000
 I1P  C11   C10  C7    125.14  3.000
 I1P  H9    C9   N8    121.85  3.000
 I1P  H9    C9   C7    125.82  3.000
 I1P  N8    C9   C7    112.34  3.000
 I1P  N16   C17  C18   125.15  3.000
 I1P  N16   C17  C22   116.23  3.000
 I1P  C18   C17  C22   118.62  3.000
 I1P  N16   C14  N13   120.15  3.000
 I1P  N16   C14  N15   113.78  3.000
 I1P  N13   C14  N15   126.07  3.000
 I1P  H13   C13  N13   116.24  3.000
 I1P  H13   C13  C11   120.02  3.000
 I1P  N13   C13  C11   123.74  3.000
 I1P  C14   N15  C10   117.92  3.000
 I1P  H18   C18  C19   119.55  3.000
 I1P  H18   C18  C17   120.43  3.000
 I1P  C19   C18  C17   120.02  3.000
 I1P  H19   C19  C20   120.83  3.000
 I1P  H19   C19  C18   118.54  3.000
 I1P  C20   C19  C18   120.63  3.000
 I1P  S23   C20  C21   120.10  3.000
 I1P  S23   C20  C19   119.91  3.000
 I1P  C21   C20  C19   119.94  3.000
 I1P  N5    N4   C3    125.49  3.000
 I1P  N5    N4   C7    127.19  3.000
 I1P  C3    N4   C7    107.31  3.000
 I1P  C9    N8   C3    105.34  3.000
 I1P  C13   N13  C14   115.55  3.000
 I1P  H16   N16  C14   112.68  3.000
 I1P  H16   N16  C17   115.37  3.000
 I1P  C14   N16  C17   131.94  3.000
 I1P  H21   C21  C20   121.15  3.000
 I1P  H21   C21  C22   119.23  3.000
 I1P  C20   C21  C22   119.62  3.000
 I1P  O32   S23  O31   119.94  3.000
 I1P  O32   S23  N24   106.74  3.000
 I1P  O31   S23  N24   105.77  3.000
 I1P  O32   S23  C20   107.81  3.000
 I1P  O31   S23  C20   108.63  3.000
 I1P  N24   S23  C20   107.33  3.000
 I1P  H24   N24  C25   113.16  3.000
 I1P  H24   N24  S23   111.07  3.000
 I1P  C25   N24  S23   118.71  3.000
 I1P  H252  C25  H251  107.53  3.000
 I1P  H252  C25  C26   109.79  3.000
 I1P  H251  C25  C26   109.77  3.000
 I1P  H252  C25  N24   111.61  3.000
 I1P  H251  C25  N24   108.46  3.000
 I1P  C26   C25  N24   109.64  3.000
 I1P  H262  C26  H261  107.33  3.000
 I1P  H262  C26  C27   111.34  3.000
 I1P  H261  C26  C27   108.93  3.000
 I1P  H262  C26  C25   108.79  3.000
 I1P  H261  C26  C25   109.82  3.000
 I1P  C27   C26  C25   110.57  3.000
 I1P  H272  C27  H271  106.21  3.000
 I1P  H272  C27  N28   107.49  3.000
 I1P  H271  C27  N28   111.65  3.000
 I1P  H272  C27  C26   108.35  3.000
 I1P  H271  C27  C26   109.36  3.000
 I1P  N28   C27  C26   113.46  3.000
 I1P  C30   N28  C29   110.67  3.000
 I1P  C30   N28  C27   112.69  3.000
 I1P  C29   N28  C27   110.76  3.000
 I1P  H293  C29  H292  107.70  3.000
 I1P  H293  C29  H291  107.57  3.000
 I1P  H292  C29  H291  107.82  3.000
 I1P  H293  C29  N28   113.41  3.000
 I1P  H292  C29  N28   110.15  3.000
 I1P  H291  C29  N28   110.00  3.000
 I1P  H303  C30  H302  107.62  3.000
 I1P  H303  C30  H301  107.78  3.000
 I1P  H302  C30  H301  107.29  3.000
 I1P  H303  C30  N28   113.08  3.000
 I1P  H302  C30  N28   109.72  3.000
 I1P  H301  C30  N28   111.11  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
 I1P  CONST_01  C19   C18  C17  C22     0.00   0.0  0
 I1P  CONST_02  C19   C20  C21  C22     0.00   0.0  0
 I1P  CONST_03  N4    C3   C2   C1      0.00   0.0  0
 I1P  CONST_04  N8    C3   C2   C1    180.00   0.0  0
 I1P  CONST_05  N4    N5   C6   C1      0.00   0.0  0
 I1P  CONST_06  N5    C6   C1   C2      0.00   0.0  0
 I1P  CONST_07  C7    N4   C3   C2    180.00   0.0  0
 I1P  CONST_08  N5    N4   C3   C2      0.00   0.0  0
 I1P  CONST_09  C9    N8   C3   C2    180.00   0.0  0
 I1P  CONST_10  C13   C11  C10  C7    180.00   0.0  0
 I1P  CONST_11  C14   N15  C10  C7    180.00   0.0  0
 I1P  CONST_12  C3    N8   C9   C7      0.00   0.0  0
 I1P  CONST_13  N8    C3   N4   C7      0.00   0.0  0
 I1P  CONST_14  C6    N5   N4   C7    180.00   0.0  0
 I1P  CONST_15  C3    C2   C1   C6      0.00   0.0  0
 I1P  CONST_16  C3    N4   N5   C6      0.00   0.0  0
 I1P  CONST_17  C10   C7   N4   C3    180.00   0.0  0
 I1P  CONST_18  C9    C7   N4   C3      0.00   0.0  0
 I1P  CONST_19  C10   C7   N4   N5      0.00   0.0  0
 I1P  CONST_20  C9    C7   N4   N5    180.00   0.0  0
 I1P  CONST_21  N8    C3   N4   N5    180.00   0.0  0
 I1P  CONST_22  C9    C7   C10  C11   180.00   0.0  0
 I1P  CONST_23  N4    C7   C10  C11     0.00   0.0  0
 I1P  CONST_24  C14   N15  C10  C11     0.00   0.0  0
 I1P  CONST_25  C14   N13  C13  C11     0.00   0.0  0
 I1P  CONST_26  N8    C9   C7   C10   180.00   0.0  0
 I1P  CONST_27  N13   C13  C11  C10     0.00   0.0  0
 I1P  CONST_28  N13   C14  N15  C10     0.00   0.0  0
 I1P  CONST_29  N15   C10  C7   C9      0.00   0.0  0
 I1P  CONST_30  N4    C3   N8   C9      0.00   0.0  0
 I1P  CONST_31  C20   C21  C22  C17     0.00   0.0  0
 I1P  CONST_32  C20   C19  C18  C17     0.00   0.0  0
 I1P  CONST_33  N15   C10  C11  C13     0.00   0.0  0
 I1P  CONST_34  N15   C14  N13  C13     0.00   0.0  0
 I1P  CONST_35  N4    C7   C10  N15   180.00   0.0  0
 I1P  CONST_36  C21   C22  C17  C18     0.00   0.0  0
 I1P  CONST_37  C21   C20  C19  C18     0.00   0.0  0
 I1P  CONST_38  N8    C9   C7   N4      0.00   0.0  0
 I1P  CONST_39  S23   C20  C21  C22   180.00   0.0  0
 I1P  CONST_40  N16   C14  N15  C10   180.00   0.0  0
 I1P  CONST_41  N16   C14  N13  C13   180.00   0.0  0
 I1P  CONST_42  S23   C20  C19  C18   180.00   0.0  0
 I1P  CONST_43  N16   C17  C18  C19   180.00   0.0  0
 I1P  CONST_44  C21   C22  C17  N16   180.00   0.0  0
 I1P  CONST_45  H18   C18  C17  C22   180.00   0.0  0
 I1P  CONST_46  H6    C6   C1   C2    180.00   0.0  0
 I1P  CONST_47  H11   C11  C10  C7      0.00   0.0  0
 I1P  CONST_48  H2    C2   C1   C6    180.00   0.0  0
 I1P  CONST_49  H1    C1   C2   C3    180.00   0.0  0
 I1P  CONST_50  H9    C9   N8   C3    180.00   0.0  0
 I1P  CONST_51  H13   C13  C11  C10   180.00   0.0  0
 I1P  CONST_52  H21   C21  C22  C17   180.00   0.0  0
 I1P  CONST_53  H19   C19  C18  C17   180.00   0.0  0
 I1P  CONST_54  H22   C22  C17  C18   180.00   0.0  0
 I1P  Var_01    C14   N16  C17  C22   179.10  30.0  2
 I1P  Var_02    N15   C14  N16  C17   179.63  30.0  1
 I1P  Var_03    N24   S23  C20  C19    84.56  30.0  2
 I1P  Var_04    C25   N24  S23  C20    60.31  30.0  3
 I1P  Var_05    C26   C25  N24  S23   173.60  30.0  3
 I1P  Var_06    C27   C26  C25  N24   179.42  30.0  3
 I1P  Var_07    N28   C27  C26  C25  -172.00  30.0  3
 I1P  Var_08    C29   N28  C27  C26   168.05  30.0  3
 I1P  Var_09    H291  C29  N28  C27  -176.71  30.0  3
 I1P  Var_10    H301  C30  N28  C27    61.24  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
 I1P  plan-1  C22  0.020
 I1P  plan-1  C17  0.020
 I1P  plan-1  C18  0.020
 I1P  plan-1  C19  0.020
 I1P  plan-1  C20  0.020
 I1P  plan-1  N16  0.020
 I1P  plan-1  C21  0.020
 I1P  plan-1  S23  0.020
 I1P  plan-1  H22  0.020
 I1P  plan-1  H18  0.020
 I1P  plan-1  H19  0.020
 I1P  plan-1  H21  0.020
 I1P  plan-2  C7   0.020
 I1P  plan-2  C11  0.020
 I1P  plan-2  C10  0.020
 I1P  plan-2  C14  0.020
 I1P  plan-2  C13  0.020
 I1P  plan-2  N15  0.020
 I1P  plan-2  N13  0.020
 I1P  plan-2  N16  0.020
 I1P  plan-2  H11  0.020
 I1P  plan-2  H13  0.020
 I1P  plan-3  C1   0.020
 I1P  plan-3  C2   0.020
 I1P  plan-3  C7   0.020
 I1P  plan-3  C6   0.020
 I1P  plan-3  C3   0.020
 I1P  plan-3  N5   0.020
 I1P  plan-3  C10  0.020
 I1P  plan-3  C9   0.020
 I1P  plan-3  N4   0.020
 I1P  plan-3  N8   0.020
 I1P  plan-3  H2   0.020
 I1P  plan-3  H6   0.020
 I1P  plan-3  H9   0.020
 I1P  plan-3  H1   0.020

