# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 14 13:41:00 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: N-methyl-4-{[2-(methylsulfonyl)phenyl]amino}-6-[(pyridin-2-yl)amino]pyridazine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)c1nnc(Nc2ccccn2)cc1Nc3ccccc3[S](C)(=O)=O
#
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
 LAJ  LAJ  N-methyl-4-{[2-(methylsulfonyl)phenyl]amino}-6-[(pyridin-2-yl)amino]pyridazine-3-carboxamide  ligand  46  28  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LAJ
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
 LAJ  C13  C  CR6   0   0.466  -5.0543   0.7275   0.3770
 LAJ  C18  C  CH3   0  -0.786   3.9579   3.2548   0.7636
 LAJ  C17  C  CR16  0  -0.064  -7.1462   1.6299   0.5811
 LAJ  C16  C  CR16  0  -0.344  -7.7694   0.4152   0.3513
 LAJ  C15  C  CR16  0  -0.151  -6.9542  -0.6850   0.1239
 LAJ  C11  C  CR16  0  -0.233   4.5344   0.2364  -0.8978
 LAJ  C12  C  CR6   0  -0.287   3.4559   0.6545  -0.1194
 LAJ  C1   C  CR6   0   0.050  -0.4086  -1.2285   0.0164
 LAJ  N1   N  N     0  -0.240  -1.6131  -1.7392  -0.0758
 LAJ  N2   N  N     0  -0.355  -2.6998  -1.0159   0.0337
 LAJ  C2   C  CR6   0   0.545  -2.5849   0.2861   0.2705
 LAJ  C3   C  CR16  0  -0.409  -1.3383   0.9256   0.3374
 LAJ  C4   C  CR6   0   0.359  -0.2042   0.1659   0.1855
 LAJ  N3   N  NH1   0  -0.747  -3.7067   1.0459   0.4221
 LAJ  N4   N  NH1   0  -0.796   1.0330   0.7650   0.2191
 LAJ  N5   N  NH1   0  -0.607   0.6135  -3.2372  -0.7968
 LAJ  O1   O  O     0  -0.469   1.6120  -2.1104   0.8858
 LAJ  C6   C  CH3   0  -0.515   1.5962  -4.2918  -0.8568
 LAJ  C7   C  CR6   0   0.420   2.1356   0.3832  -0.5159
 LAJ  C8   C  CR16  0  -0.324   1.9544  -0.2638  -1.7448
 LAJ  C9   C  CR16  0  -0.223   3.0284  -0.6877  -2.4995
 LAJ  C10  C  CR16  0  -0.265   4.3314  -0.4495  -2.0783
 LAJ  C14  C  CR16  0  -0.371  -5.5777  -0.5465   0.1330
 LAJ  N6   N  N     0  -0.459  -5.8307   1.7865   0.5944
 LAJ  O2   O  OS    0  -0.659   5.2039   1.1700   1.7757
 LAJ  O3   O  OS    0  -0.669   2.7772   1.4904   2.3120
 LAJ  H16  H  HCH3  0   0.292   2.9890   3.5559   0.3709
 LAJ  H18  H  HCH3  0   0.313   4.2239   3.8788   1.6166
 LAJ  H17  H  HCH3  0   0.298   4.7181   3.3329  -0.0099
 LAJ  H15  H  HCR6  0   0.265  -7.7328   2.5234   0.7645
 LAJ  H14  H  HCR6  0   0.267  -8.8471   0.3370   0.3510
 LAJ  H13  H  HCR6  0   0.273  -7.3867  -1.6592  -0.0635
 LAJ  H11  H  HCR6  0   0.287   5.5445   0.4472  -0.5741
 LAJ  H4   H  HCR6  0   0.304  -1.2738   1.9990   0.4672
 LAJ  H5   H  HNH1  0   0.412  -3.5503   2.0270   0.6026
 LAJ  H6   H  HNH1  0   0.406   1.1286   1.5224   0.8763
 LAJ  H7   H  HNH1  0   0.408  -0.1723  -3.2652  -1.4250
 LAJ  H2   H  HCH3  0   0.238   2.5706  -3.9106  -1.1663
 LAJ  H3   H  HCH3  0   0.242   1.7114  -4.7876   0.1069
 LAJ  H1   H  HCH3  0   0.254   1.2676  -5.0281  -1.5842
 LAJ  H8   H  HCR6  0   0.299   0.9531  -0.4193  -2.1249
 LAJ  H9   H  HCR6  0   0.273   2.8423  -1.1929  -3.4379
 LAJ  H10  H  HCR6  0   0.268   5.1756  -0.7760  -2.6690
 LAJ  H12  H  HCR6  0   0.295  -4.9300  -1.3889  -0.0408
 LAJ  C5   C  C     0   0.531   0.7084  -2.2289   0.0718
 LAJ  S1   S  S     0   1.207   3.8700   1.5753   1.3420

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
 LAJ  O3   S1   double    1.464  0.020  1.464
 LAJ  C18  S1   single    1.778  0.020  1.778
 LAJ  C11  C10  aromatic  1.380  0.020  1.380
 LAJ  C11  C12  aromatic  1.394  0.020  1.394
 LAJ  S1   C12  single    1.776  0.020  1.776
 LAJ  S1   O2   double    1.460  0.020  1.460
 LAJ  C10  C9   aromatic  1.390  0.020  1.390
 LAJ  C12  C7   aromatic  1.405  0.020  1.405
 LAJ  C9   C8   aromatic  1.379  0.020  1.379
 LAJ  C7   C8   aromatic  1.401  0.020  1.401
 LAJ  C7   N4   single    1.379  0.020  1.379
 LAJ  N4   C4   single    1.375  0.020  1.375
 LAJ  O1   C5   double    1.222  0.020  1.222
 LAJ  C17  C16  aromatic  1.384  0.020  1.384
 LAJ  C17  N6   aromatic  1.325  0.020  1.325
 LAJ  C4   C3   aromatic  1.374  0.020  1.374
 LAJ  C4   C1   aromatic  1.419  0.020  1.419
 LAJ  C3   C2   aromatic  1.403  0.020  1.403
 LAJ  C16  C15  aromatic  1.388  0.020  1.388
 LAJ  N6   C13  aromatic  1.331  0.020  1.331
 LAJ  C5   C1   single    1.500  0.020  1.500
 LAJ  C5   N5   single    1.334  0.020  1.334
 LAJ  C1   N1   aromatic  1.312  0.020  1.312
 LAJ  C6   N5   single    1.443  0.020  1.443
 LAJ  C13  N3   single    1.385  0.020  1.385
 LAJ  C13  C14  aromatic  1.399  0.020  1.399
 LAJ  C15  C14  aromatic  1.383  0.020  1.383
 LAJ  C2   N3   single    1.363  0.020  1.363
 LAJ  C2   N2   aromatic  1.328  0.020  1.328
 LAJ  N1   N2   aromatic  1.310  0.020  1.310
 LAJ  C18  H16  single    0.970  0.020  1.090
 LAJ  C18  H18  single    0.970  0.020  1.090
 LAJ  C18  H17  single    0.970  0.020  1.090
 LAJ  C17  H15  single    0.930  0.020  1.080
 LAJ  C16  H14  single    0.930  0.020  1.080
 LAJ  C15  H13  single    0.930  0.020  1.080
 LAJ  C11  H11  single    0.930  0.020  1.080
 LAJ  C3   H4   single    0.930  0.020  1.080
 LAJ  N3   H5   single    0.860  0.020  1.020
 LAJ  N4   H6   single    0.860  0.020  1.020
 LAJ  N5   H7   single    0.860  0.020  1.020
 LAJ  C6   H2   single    0.970  0.020  1.090
 LAJ  C6   H3   single    0.970  0.020  1.090
 LAJ  C6   H1   single    0.970  0.020  1.090
 LAJ  C8   H8   single    0.930  0.020  1.080
 LAJ  C9   H9   single    0.930  0.020  1.080
 LAJ  C10  H10  single    0.930  0.020  1.080
 LAJ  C14  H12  single    0.930  0.020  1.080

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
 LAJ  N6   C13  C14  122.34  3.000
 LAJ  C14  C13  N3   125.38  3.000
 LAJ  N6   C13  N3   112.28  3.000
 LAJ  H17  C18  H18  110.18  3.000
 LAJ  H17  C18  H16  110.24  3.000
 LAJ  H18  C18  H16  109.96  3.000
 LAJ  H17  C18  S1   109.49  3.000
 LAJ  H18  C18  S1   107.35  3.000
 LAJ  H16  C18  S1   109.55  3.000
 LAJ  H15  C17  N6   115.98  3.000
 LAJ  H15  C17  C16  120.49  3.000
 LAJ  N6   C17  C16  123.53  3.000
 LAJ  H14  C16  C15  121.89  3.000
 LAJ  H14  C16  C17  120.83  3.000
 LAJ  C15  C16  C17  117.28  3.000
 LAJ  H13  C15  C14  119.27  3.000
 LAJ  H13  C15  C16  120.47  3.000
 LAJ  C14  C15  C16  120.26  3.000
 LAJ  H11  C11  C10  119.35  3.000
 LAJ  H11  C11  C12  119.80  3.000
 LAJ  C10  C11  C12  120.85  3.000
 LAJ  S1   C12  C7   123.46  3.000
 LAJ  C7   C12  C11  120.76  3.000
 LAJ  S1   C12  C11  115.75  3.000
 LAJ  C5   C1   C4   122.91  3.000
 LAJ  C5   C1   N1   115.26  3.000
 LAJ  C4   C1   N1   121.54  3.000
 LAJ  N2   N1   C1   122.75  3.000
 LAJ  C2   N2   N1   118.97  3.000
 LAJ  N3   C2   C3   118.16  3.000
 LAJ  N3   C2   N2   119.66  3.000
 LAJ  C3   C2   N2   122.16  3.000
 LAJ  H4   C3   C4   120.81  3.000
 LAJ  H4   C3   C2   120.70  3.000
 LAJ  C4   C3   C2   118.45  3.000
 LAJ  N4   C4   C3   119.95  3.000
 LAJ  C3   C4   C1   115.95  3.000
 LAJ  N4   C4   C1   124.09  3.000
 LAJ  H5   N3   C2   115.72  3.000
 LAJ  H5   N3   C13  112.32  3.000
 LAJ  C2   N3   C13  131.96  3.000
 LAJ  H6   N4   C7   118.68  3.000
 LAJ  H6   N4   C4   115.40  3.000
 LAJ  C7   N4   C4   125.86  3.000
 LAJ  H7   N5   C6   119.04  3.000
 LAJ  H7   N5   C5   118.88  3.000
 LAJ  C6   N5   C5   122.08  3.000
 LAJ  H1   C6   H3   108.41  3.000
 LAJ  H1   C6   H2   108.49  3.000
 LAJ  H3   C6   H2   108.38  3.000
 LAJ  H1   C6   N5   108.51  3.000
 LAJ  H3   C6   N5   111.58  3.000
 LAJ  H2   C6   N5   111.39  3.000
 LAJ  C8   C7   N4   119.48  3.000
 LAJ  N4   C7   C12  123.19  3.000
 LAJ  C8   C7   C12  117.28  3.000
 LAJ  H8   C8   C9   118.95  3.000
 LAJ  H8   C8   C7   119.62  3.000
 LAJ  C9   C8   C7   121.42  3.000
 LAJ  H9   C9   C10  120.27  3.000
 LAJ  H9   C9   C8   118.96  3.000
 LAJ  C10  C9   C8   120.76  3.000
 LAJ  H10  C10  C9   120.98  3.000
 LAJ  H10  C10  C11  120.18  3.000
 LAJ  C9   C10  C11  118.83  3.000
 LAJ  H12  C14  C15  121.27  3.000
 LAJ  H12  C14  C13  121.04  3.000
 LAJ  C15  C14  C13  117.68  3.000
 LAJ  C17  N6   C13  118.91  3.000
 LAJ  O1   C5   N5   124.03  3.000
 LAJ  N5   C5   C1   115.27  3.000
 LAJ  O1   C5   C1   120.69  3.000
 LAJ  O3   S1   O2   117.98  3.000
 LAJ  O2   S1   C12  108.27  3.000
 LAJ  O3   S1   C12  109.94  3.000
 LAJ  O2   S1   C18  108.28  3.000
 LAJ  C12  S1   C18  103.50  3.000
 LAJ  O3   S1   C18  107.89  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
 LAJ  CONST_01  C16  C17  N6   C13     0.00   0.0  0
 LAJ  CONST_02  C16  C15  C14  C13     0.00   0.0  0
 LAJ  CONST_03  C14  C15  C16  C17     0.00   0.0  0
 LAJ  CONST_04  C14  C13  N6   C17     0.00   0.0  0
 LAJ  CONST_05  N6   C17  C16  C15     0.00   0.0  0
 LAJ  CONST_06  N6   C13  C14  C15     0.00   0.0  0
 LAJ  CONST_07  C8   C9   C10  C11     0.00   0.0  0
 LAJ  CONST_08  C8   C7   C12  C11     0.00   0.0  0
 LAJ  CONST_09  C9   C10  C11  C12     0.00   0.0  0
 LAJ  CONST_10  C9   C8   C7   C12     0.00   0.0  0
 LAJ  CONST_11  C2   C3   C4   C1      0.00   0.0  0
 LAJ  CONST_12  C2   N2   N1   C1      0.00   0.0  0
 LAJ  CONST_13  C3   C4   C1   N1      0.00   0.0  0
 LAJ  CONST_14  C3   C2   N2   N1      0.00   0.0  0
 LAJ  CONST_15  C4   C3   C2   N2      0.00   0.0  0
 LAJ  CONST_16  C4   C1   N1   N2      0.00   0.0  0
 LAJ  CONST_17  C10  C11  C12  C7      0.00   0.0  0
 LAJ  CONST_18  C10  C9   C8   C7      0.00   0.0  0
 LAJ  CONST_19  N3   C13  N6   C17   180.00   0.0  0
 LAJ  CONST_20  N3   C13  C14  C15   180.00   0.0  0
 LAJ  CONST_21  N4   C7   C12  C11   180.00   0.0  0
 LAJ  CONST_22  N4   C4   C1   N1    180.00   0.0  0
 LAJ  CONST_23  N3   C2   N2   N1    180.00   0.0  0
 LAJ  CONST_24  C5   C1   N1   N2    180.00   0.0  0
 LAJ  CONST_25  N4   C4   C3   C2    180.00   0.0  0
 LAJ  CONST_26  C5   C1   C4   C3    180.00   0.0  0
 LAJ  CONST_27  N3   C2   C3   C4    180.00   0.0  0
 LAJ  CONST_28  C9   C8   C7   N4    180.00   0.0  0
 LAJ  CONST_29  S1   C12  C7   C8    180.00   0.0  0
 LAJ  CONST_30  S1   C12  C11  C10   180.00   0.0  0
 LAJ  CONST_31  H15  C17  N6   C13   180.00   0.0  0
 LAJ  CONST_32  H13  C15  C14  C13   180.00   0.0  0
 LAJ  CONST_33  H12  C14  C15  C16   180.00   0.0  0
 LAJ  CONST_34  H9   C9   C10  C11   180.00   0.0  0
 LAJ  CONST_35  H10  C10  C11  C12   180.00   0.0  0
 LAJ  CONST_36  H8   C8   C7   C12   180.00   0.0  0
 LAJ  CONST_37  H4   C3   C4   C1    180.00   0.0  0
 LAJ  CONST_38  H11  C11  C12  C7    180.00   0.0  0
 LAJ  CONST_39  H14  C16  C15  C14   180.00   0.0  0
 LAJ  CONST_40  C6   N5   C5   C1    180.00   0.0  0
 LAJ  CONST_41  H7   N5   C5   C1      0.00   0.0  0
 LAJ  CONST_42  C6   N5   C5   O1      0.00   0.0  0
 LAJ  Var_01    C3   C2   N3   C13   178.25  30.0  1
 LAJ  Var_02    C4   N4   C7   C12  -155.23  30.0  2
 LAJ  Var_03    C7   N4   C4   C1     35.18  30.0  2
 LAJ  Var_04    N6   C13  N3   C2    179.35  30.0  2
 LAJ  Var_05    C11  C12  S1   C18    87.51  30.0  2
 LAJ  Var_06    O1   C5   C1   N1   -134.59  30.0  2
 LAJ  Var_07    H16  C18  S1   C12    61.35  30.0  3
 LAJ  Var_08    H2   C6   N5   C5    -64.75  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
 LAJ  plan-1  C13  0.020
 LAJ  plan-1  C17  0.020
 LAJ  plan-1  C16  0.020
 LAJ  plan-1  C15  0.020
 LAJ  plan-1  N3   0.020
 LAJ  plan-1  C14  0.020
 LAJ  plan-1  N6   0.020
 LAJ  plan-1  H15  0.020
 LAJ  plan-1  H14  0.020
 LAJ  plan-1  H13  0.020
 LAJ  plan-1  H12  0.020
 LAJ  plan-2  C11  0.020
 LAJ  plan-2  C12  0.020
 LAJ  plan-2  N4   0.020
 LAJ  plan-2  C7   0.020
 LAJ  plan-2  C8   0.020
 LAJ  plan-2  C9   0.020
 LAJ  plan-2  C10  0.020
 LAJ  plan-2  H11  0.020
 LAJ  plan-2  H8   0.020
 LAJ  plan-2  H9   0.020
 LAJ  plan-2  H10  0.020
 LAJ  plan-2  S1   0.020
 LAJ  plan-3  C1   0.020
 LAJ  plan-3  N1   0.020
 LAJ  plan-3  N2   0.020
 LAJ  plan-3  C2   0.020
 LAJ  plan-3  C3   0.020
 LAJ  plan-3  C4   0.020
 LAJ  plan-3  N3   0.020
 LAJ  plan-3  N4   0.020
 LAJ  plan-3  H4   0.020
 LAJ  plan-3  C5   0.020
 LAJ  plan-4  C1   0.020
 LAJ  plan-4  N5   0.020
 LAJ  plan-4  O1   0.020
 LAJ  plan-4  C6   0.020
 LAJ  plan-4  H7   0.020
 LAJ  plan-4  C5   0.020

