# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 07:14:40 2020
#   Inital geometry file: a 141 line input string
#   Ligand name: ~{N}-[2-[[6-chloranyl-3-[3-(2-hydroxyethylsulfamoyl)-4-methoxy-phenyl]-2-methyl-imidazo[1,2-b]pyridazin-8-yl]amino]ethyl]ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1[S](=O)(=O)NCCO)c2n3nc(Cl)cc(NCCNC(C)=O)c3nc2C
#
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
 5W3  5W3  ~{N}-[2-[[6-chloranyl-3-[3-(2-hydroxyethylsulfamoyl)-4-methoxy-phenyl]-2-methyl-imidazo[1,2-b]pyridazin-8-yl]amino]ethyl]ethanamide  ligand  58  33  .  2022-07-23  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_5W3
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
 5W3  C1   C   CR5   0   0.294   0.0880   0.1889  -0.3522
 5W3  C2   C   CR6   0   0.044  -1.2655  -0.3517  -0.3519
 5W3  C3   C   CR16  0  -0.260  -1.5960  -1.5335  -1.0150
 5W3  C4   C   CR16  0  -0.368  -2.8913  -2.0194  -1.0211
 5W3  C5   C   CR6   0   0.459  -3.9085  -1.3303  -0.3633
 5W3  C6   C   CR6   0  -0.300  -3.5852  -0.1389   0.3007
 5W3  C7   C   CR16  0  -0.304  -2.2820   0.3317   0.3112
 5W3  S8   S   S     0   1.391  -4.8272   0.7881   1.1766
 5W3  O9   O   OS    0  -0.655  -5.5956  -0.1158   2.0142
 5W3  O10  O   OS    0  -0.658  -4.1271   1.9038   1.7959
 5W3  N11  N   NC1   0  -0.735  -5.8486   1.4512   0.0928
 5W3  O17  O   O2    0  -0.459  -5.1811  -1.7214  -0.3305
 5W3  C18  C   CH3   0  -0.444  -5.5679  -2.8854  -1.0426
 5W3  C19  C   CR5   0   0.085   0.5593   1.4814  -0.5163
 5W3  C20  C   CH3   0  -0.762  -0.2394   2.7150  -0.7557
 5W3  N21  N   N     0  -0.467   1.9111   1.5143  -0.4397
 5W3  N22  N   N     0  -0.415   1.2147  -0.5710  -0.1744
 5W3  C23  C   CR56  0   0.457   2.2864   0.2709  -0.2315
 5W3  N24  N   N     0  -0.265   1.2476  -1.8904   0.0453
 5W3  C25  C   CR6   0   0.151   2.4458  -2.3579   0.1919
 5W3  C26  C   CR16  0  -0.365   3.6527  -1.6442   0.1489
 5W3  C27  C   CR6   0   0.377   3.5917  -0.2765  -0.0670
 5W3  CL   CL  CL    0  -0.088   2.5311  -4.0603   0.4725
 5W3  N29  N   NH1   0  -0.683   4.6443   0.5399  -0.1226
 5W3  C30  C   CH2   0  -0.309   6.0036   0.0760   0.0030
 5W3  C31  C   CH2   0  -0.276   6.9617   1.2501  -0.0936
 5W3  N32  N   NH1   0  -0.639   8.3174   0.7713   0.0385
 5W3  C33  C   C     0   0.527   9.3759   1.5968   0.0104
 5W3  C34  C   CH3   0  -0.775  10.7221   0.9388   0.1751
 5W3  O35  O   O     0  -0.507   9.2549   2.8062  -0.1346
 5W3  C11  C   CH2   0  -0.299  -6.9774   0.7654  -0.5202
 5W3  C12  C   CH2   0  -0.153  -8.1110   1.7397  -0.7472
 5W3  O1   O   OH1   0  -0.674  -7.6761   2.7301  -1.6517
 5W3  H1   H   HCR6  0   0.269  -0.8375  -2.0874  -1.5500
 5W3  H2   H   HCR6  0   0.298  -3.0994  -2.9390  -1.5498
 5W3  H3   H   HCR6  0   0.283  -2.0480   1.2368   0.8537
 5W3  H4   H   HNC1  0   0.415  -5.4165   2.1701  -0.4753
 5W3  H5   H   HCH3  0   0.240  -5.3775  -2.7844  -2.1129
 5W3  H6   H   HCH3  0   0.242  -5.0570  -3.7742  -0.6677
 5W3  H7   H   HCH3  0   0.268  -6.6364  -2.9959  -0.8817
 5W3  H8   H   HCH3  0   0.253  -0.4688   3.2315   0.1787
 5W3  H9   H   HCH3  0   0.258   0.3152   3.4099  -1.3849
 5W3  H10  H   HCH3  0   0.248  -1.1855   2.4901  -1.2472
 5W3  H11  H   HCR6  0   0.305   4.5891  -2.1623   0.2896
 5W3  H12  H   HNH1  0   0.411   4.4704   1.5150  -0.3124
 5W3  H13  H   HCH2  0   0.257   6.1364  -0.4313   0.9645
 5W3  H14  H   HCH2  0   0.257   6.2278  -0.6524  -0.7840
 5W3  H15  H   HCH2  0   0.252   6.8290   1.7572  -1.0534
 5W3  H16  H   HCH2  0   0.253   6.7371   1.9759   0.6927
 5W3  H17  H   HNH1  0   0.407   8.4712  -0.2170   0.1542
 5W3  H18  H   HCH3  0   0.249  10.6720  -0.1447   0.2635
 5W3  H19  H   HCH3  0   0.266  11.3545   1.1869  -0.6770
 5W3  H20  H   HCH3  0   0.267  11.2096   1.3350   1.0661
 5W3  H21  H   HCH2  0   0.243  -6.6933   0.2940  -1.4645
 5W3  H22  H   HCH2  0   0.262  -7.3266  -0.0188   0.1479
 5W3  H23  H   HCH2  0   0.209  -8.9674   1.1769  -1.1394
 5W3  H24  H   HCH2  0   0.207  -8.4129   2.1696   0.2147
 5W3  H25  H   HOH1  0   0.459  -8.3481   3.4156  -1.7002

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
 5W3  C34  C33  single    1.507  0.020  1.507
 5W3  O1   C12  single    1.410  0.020  1.410
 5W3  O35  C33  double    1.224  0.020  1.224
 5W3  CL   C25  single    1.727  0.020  1.727
 5W3  C33  N32  single    1.343  0.020  1.343
 5W3  C12  C11  single    1.512  0.020  1.512
 5W3  N32  C31  single    1.444  0.020  1.444
 5W3  C26  C25  aromatic  1.403  0.020  1.403
 5W3  C26  C27  aromatic  1.386  0.020  1.386
 5W3  C25  N24  aromatic  1.295  0.020  1.295
 5W3  C30  C31  single    1.518  0.020  1.518
 5W3  C30  N29  single    1.442  0.020  1.442
 5W3  N29  C27  single    1.333  0.020  1.333
 5W3  C11  N11  single    1.456  0.020  1.456
 5W3  C27  C23  aromatic  1.425  0.020  1.425
 5W3  N24  N22  aromatic  1.338  0.020  1.338
 5W3  N11  S8   single    1.630  0.020  1.630
 5W3  O9   S8   double    1.452  0.020  1.452
 5W3  C23  N22  aromatic  1.364  0.020  1.364
 5W3  C23  N21  aromatic  1.315  0.020  1.315
 5W3  N22  C1   aromatic  1.371  0.020  1.371
 5W3  S8   C6   single    1.780  0.020  1.780
 5W3  S8   O10  double    1.456  0.020  1.456
 5W3  C7   C6   aromatic  1.386  0.020  1.386
 5W3  C7   C2   aromatic  1.393  0.020  1.393
 5W3  C6   C5   aromatic  1.402  0.020  1.402
 5W3  N21  C19  aromatic  1.354  0.020  1.354
 5W3  C1   C2   single    1.458  0.020  1.458
 5W3  C1   C19  aromatic  1.385  0.020  1.385
 5W3  C2   C3   aromatic  1.395  0.020  1.395
 5W3  C18  O17  single    1.418  0.020  1.418
 5W3  C19  C20  single    1.489  0.020  1.489
 5W3  C5   O17  single    1.332  0.020  1.332
 5W3  C5   C4   aromatic  1.394  0.020  1.394
 5W3  C3   C4   aromatic  1.383  0.020  1.383
 5W3  C3   H1   single    0.930  0.020  1.080
 5W3  C4   H2   single    0.930  0.020  1.080
 5W3  C7   H3   single    0.930  0.020  1.080
 5W3  N11  H4   single    0.890  0.020  1.040
 5W3  C18  H5   single    0.970  0.020  1.090
 5W3  C18  H6   single    0.970  0.020  1.090
 5W3  C18  H7   single    0.970  0.020  1.090
 5W3  C20  H8   single    0.970  0.020  1.090
 5W3  C20  H9   single    0.970  0.020  1.090
 5W3  C20  H10  single    0.970  0.020  1.090
 5W3  C26  H11  single    0.930  0.020  1.080
 5W3  N29  H12  single    0.860  0.020  1.020
 5W3  C30  H13  single    0.970  0.020  1.090
 5W3  C30  H14  single    0.970  0.020  1.090
 5W3  C31  H15  single    0.970  0.020  1.090
 5W3  C31  H16  single    0.970  0.020  1.090
 5W3  N32  H17  single    0.860  0.020  1.020
 5W3  C34  H18  single    0.970  0.020  1.090
 5W3  C34  H19  single    0.970  0.020  1.090
 5W3  C34  H20  single    0.970  0.020  1.090
 5W3  C11  H21  single    0.970  0.020  1.090
 5W3  C11  H22  single    0.970  0.020  1.090
 5W3  C12  H23  single    0.970  0.020  1.090
 5W3  C12  H24  single    0.970  0.020  1.090
 5W3  O1   H25  single    0.850  0.020  0.980

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
 5W3  N22  C1   C19  104.66  3.000
 5W3  C19  C1   C2   131.45  3.000
 5W3  N22  C1   C2   123.90  3.000
 5W3  C7   C2   C3   117.97  3.000
 5W3  C3   C2   C1   122.29  3.000
 5W3  C7   C2   C1   119.73  3.000
 5W3  H1   C3   C4   118.35  3.000
 5W3  H1   C3   C2   120.21  3.000
 5W3  C4   C3   C2   121.44  3.000
 5W3  H2   C4   C5   120.73  3.000
 5W3  H2   C4   C3   118.76  3.000
 5W3  C5   C4   C3   120.50  3.000
 5W3  O17  C5   C6   117.28  3.000
 5W3  O17  C5   C4   124.32  3.000
 5W3  C6   C5   C4   118.40  3.000
 5W3  S8   C6   C7   118.40  3.000
 5W3  C7   C6   C5   120.60  3.000
 5W3  S8   C6   C5   120.98  3.000
 5W3  H3   C7   C6   119.46  3.000
 5W3  H3   C7   C2   119.46  3.000
 5W3  C6   C7   C2   121.08  3.000
 5W3  N11  S8   O10  105.81  3.000
 5W3  O10  S8   O9   119.09  3.000
 5W3  N11  S8   O9   107.77  3.000
 5W3  O10  S8   C6   105.84  3.000
 5W3  O9   S8   C6   109.20  3.000
 5W3  N11  S8   C6   108.77  3.000
 5W3  H4   N11  C11  115.40  3.000
 5W3  H4   N11  S8   113.22  3.000
 5W3  C11  N11  S8   125.03  3.000
 5W3  C18  O17  C5   119.29  3.000
 5W3  H7   C18  H6   109.07  3.000
 5W3  H7   C18  H5   109.04  3.000
 5W3  H6   C18  H5   109.29  3.000
 5W3  H7   C18  O17  106.11  3.000
 5W3  H6   C18  O17  111.60  3.000
 5W3  H5   C18  O17  111.64  3.000
 5W3  N21  C19  C20  121.62  3.000
 5W3  C20  C19  C1   127.55  3.000
 5W3  N21  C19  C1   110.82  3.000
 5W3  H10  C20  H9   108.26  3.000
 5W3  H10  C20  H8   107.53  3.000
 5W3  H9   C20  H8   107.42  3.000
 5W3  H10  C20  C19  111.55  3.000
 5W3  H9   C20  C19  110.39  3.000
 5W3  H8   C20  C19  111.53  3.000
 5W3  C23  N21  C19  105.71  3.000
 5W3  N24  N22  C23  126.60  3.000
 5W3  C23  N22  C1   107.35  3.000
 5W3  N24  N22  C1   126.03  3.000
 5W3  C27  C23  N22  118.54  3.000
 5W3  N22  C23  N21  111.47  3.000
 5W3  C27  C23  N21  130.00  3.000
 5W3  C25  N24  N22  113.42  3.000
 5W3  CL   C25  C26  117.64  3.000
 5W3  C26  C25  N24  127.53  3.000
 5W3  CL   C25  N24  114.84  3.000
 5W3  H11  C26  C27  122.15  3.000
 5W3  H11  C26  C25  119.88  3.000
 5W3  C27  C26  C25  117.97  3.000
 5W3  N29  C27  C26  125.17  3.000
 5W3  N29  C27  C23  118.89  3.000
 5W3  C26  C27  C23  115.94  3.000
 5W3  H12  N29  C30  119.34  3.000
 5W3  H12  N29  C27  117.63  3.000
 5W3  C30  N29  C27  122.94  3.000
 5W3  H14  C30  H13  107.33  3.000
 5W3  H14  C30  C31  109.83  3.000
 5W3  H13  C30  C31  109.73  3.000
 5W3  H14  C30  N29  110.14  3.000
 5W3  H13  C30  N29  109.87  3.000
 5W3  C31  C30  N29  109.91  3.000
 5W3  H16  C31  H15  107.36  3.000
 5W3  H16  C31  N32  110.31  3.000
 5W3  H15  C31  N32  110.36  3.000
 5W3  H16  C31  C30  109.75  3.000
 5W3  H15  C31  C30  109.75  3.000
 5W3  N32  C31  C30  109.28  3.000
 5W3  H17  N32  C33  119.04  3.000
 5W3  H17  N32  C31  118.65  3.000
 5W3  C33  N32  C31  122.31  3.000
 5W3  O35  C33  C34  122.17  3.000
 5W3  O35  C33  N32  122.14  3.000
 5W3  C34  C33  N32  115.69  3.000
 5W3  H20  C34  H19  107.27  3.000
 5W3  H20  C34  H18  108.42  3.000
 5W3  H19  C34  H18  108.48  3.000
 5W3  H20  C34  C33  109.27  3.000
 5W3  H19  C34  C33  109.48  3.000
 5W3  H18  C34  C33  113.72  3.000
 5W3  H22  C11  H21  107.65  3.000
 5W3  H22  C11  C12  108.43  3.000
 5W3  H21  C11  C12  110.06  3.000
 5W3  H22  C11  N11  109.26  3.000
 5W3  H21  C11  N11  111.43  3.000
 5W3  C12  C11  N11  109.93  3.000
 5W3  H24  C12  H23  107.45  3.000
 5W3  H24  C12  O1   111.87  3.000
 5W3  H23  C12  O1   111.83  3.000
 5W3  H24  C12  C11  109.11  3.000
 5W3  H23  C12  C11  107.95  3.000
 5W3  O1   C12  C11  108.52  3.000
 5W3  H25  O1   C12  108.52  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
 5W3  CONST_01  C25  N24  N22  C1    180.00   0.0  0
 5W3  CONST_02  C27  C23  N22  C1    180.00   0.0  0
 5W3  CONST_03  N21  C23  N22  C1      0.00   0.0  0
 5W3  CONST_04  C6   C7   C2   C1    180.00   0.0  0
 5W3  CONST_05  C4   C3   C2   C1    180.00   0.0  0
 5W3  CONST_06  C23  N21  C19  C1      0.00   0.0  0
 5W3  CONST_07  C5   C6   C7   C2      0.00   0.0  0
 5W3  CONST_08  N24  N22  C1   C2      0.00   0.0  0
 5W3  CONST_09  C23  N22  C1   C2    180.00   0.0  0
 5W3  CONST_10  N21  C19  C1   C2    180.00   0.0  0
 5W3  CONST_11  C5   C4   C3   C2      0.00   0.0  0
 5W3  CONST_12  C6   C7   C2   C3      0.00   0.0  0
 5W3  CONST_15  C6   C5   C4   C3      0.00   0.0  0
 5W3  CONST_16  C7   C6   C5   C4      0.00   0.0  0
 5W3  CONST_17  C7   C2   C3   C4      0.00   0.0  0
 5W3  CONST_20  C27  C23  N21  C19   180.00   0.0  0
 5W3  CONST_21  N22  C23  N21  C19     0.00   0.0  0
 5W3  CONST_22  N24  N22  C1   C19   180.00   0.0  0
 5W3  CONST_23  C23  N22  C1   C19     0.00   0.0  0
 5W3  CONST_24  C26  C27  C23  N21   180.00   0.0  0
 5W3  CONST_25  N24  N22  C23  N21   180.00   0.0  0
 5W3  CONST_26  N22  C1   C19  N21     0.00   0.0  0
 5W3  CONST_27  C26  C25  N24  N22     0.00   0.0  0
 5W3  CONST_28  C26  C27  C23  N22     0.00   0.0  0
 5W3  CONST_29  C25  C26  C27  C23     0.00   0.0  0
 5W3  CONST_30  C25  N24  N22  C23     0.00   0.0  0
 5W3  CONST_31  C27  C26  C25  N24     0.00   0.0  0
 5W3  CONST_32  C27  C23  N22  N24     0.00   0.0  0
 5W3  CONST_33  S8   C6   C7   C2    180.00   0.0  0
 5W3  CONST_34  C20  C19  C1   C2      0.00   0.0  0
 5W3  CONST_35  O17  C5   C4   C3    180.00   0.0  0
 5W3  CONST_36  S8   C6   C5   C4    180.00   0.0  0
 5W3  CONST_37  O17  C5   C6   C7    180.00   0.0  0
 5W3  CONST_38  C23  N21  C19  C20   180.00   0.0  0
 5W3  CONST_39  N22  C1   C19  C20   180.00   0.0  0
 5W3  CONST_40  N29  C27  C23  N21     0.00   0.0  0
 5W3  CONST_41  CL   C25  N24  N22   180.00   0.0  0
 5W3  CONST_42  N29  C27  C23  N22   180.00   0.0  0
 5W3  CONST_43  N29  C27  C26  C25   180.00   0.0  0
 5W3  CONST_44  CL   C25  C26  C27   180.00   0.0  0
 5W3  CONST_45  H3   C7   C2   C1      0.00   0.0  0
 5W3  CONST_46  H1   C3   C2   C1      0.00   0.0  0
 5W3  CONST_47  H2   C4   C3   C2    180.00   0.0  0
 5W3  CONST_48  H11  C26  C27  C23   180.00   0.0  0
 5W3  CONST_49  C30  N29  C27  C23   180.00   0.0  0
 5W3  CONST_50  C30  N29  C27  C26     0.00   0.0  0
 5W3  CONST_51  H12  N29  C27  C23     0.00   0.0  0
 5W3  CONST_52  C34  C33  N32  C31   180.00   0.0  0
 5W3  CONST_53  O35  C33  N32  C31     0.00   0.0  0
 5W3  CONST_54  H17  N32  C33  C34     0.00   0.0  0
 5W3  Var_01    N11  S8   C6   C5    -69.87  30.0  2
 5W3  Var_02    H8   C20  C19  C1     93.48  30.0  2
 5W3  Var_03    C11  N11  S8   C6     82.87  30.0  2
 5W3  Var_04    C31  C30  N29  C27  -179.61  30.0  1
 5W3  Var_05    H5   C18  O17  C5    -60.57  30.0  3
 5W3  Var_06    C12  C11  N11  S8    145.71  30.0  1
 5W3  Var_07    O1   C12  C11  N11    62.74  30.0  3
 5W3  Var_08    N32  C31  C30  N29   179.80  30.0  3
 5W3  Var_09    C33  N32  C31  C30  -179.03  30.0  1
 5W3  Var_10    H18  C34  C33  N32     2.03  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
 5W3  plan-1  C1   0.020
 5W3  plan-1  C2   0.020
 5W3  plan-1  C3   0.020
 5W3  plan-1  C4   0.020
 5W3  plan-1  C5   0.020
 5W3  plan-1  C6   0.020
 5W3  plan-1  C7   0.020
 5W3  plan-1  S8   0.020
 5W3  plan-1  O17  0.020
 5W3  plan-1  H1   0.020
 5W3  plan-1  H2   0.020
 5W3  plan-1  H3   0.020
 5W3  plan-2  C1   0.020
 5W3  plan-2  C2   0.020
 5W3  plan-2  C19  0.020
 5W3  plan-2  C20  0.020
 5W3  plan-2  N21  0.020
 5W3  plan-2  N22  0.020
 5W3  plan-2  C23  0.020
 5W3  plan-2  N24  0.020
 5W3  plan-2  C25  0.020
 5W3  plan-2  C26  0.020
 5W3  plan-2  C27  0.020
 5W3  plan-2  CL   0.020
 5W3  plan-2  N29  0.020
 5W3  plan-2  H11  0.020
 5W3  plan-3  C31  0.020
 5W3  plan-3  N32  0.020
 5W3  plan-3  C33  0.020
 5W3  plan-3  C34  0.020
 5W3  plan-3  O35  0.020
 5W3  plan-3  H17  0.020
 5W3  plan-4  C27  0.020
 5W3  plan-4  N29  0.020
 5W3  plan-4  C30  0.020
 5W3  plan-4  H12  0.020

