# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 13:06:53 2020
#   Inital geometry file: a 156 line input string
#   Ligand name: N-(4-{(E)-2-[3-tert-butyl-2-methoxy-5-(3-oxo-2,3-dihydropyridazin-4-yl)phenyl]ethenyl}phenyl)methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1c(/C=C/c2ccc(N[S](C)(=O)=O)cc2)cc(cc1C(C)(C)C)C3=CC=NNC3=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
 28V  28V  N-(4-{(E)-2-[3-tert-butyl-2-methoxy-5-(3-oxo-2,3-dihydropyridazin-4-yl)phenyl]ethenyl}phenyl)methanesulfonamide  ligand  59  32  .  2021-08-04  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_28V
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
 28V  S1   S  S     0   1.317  -7.4942   0.3180  -0.4986
 28V  O2   O  OS    0  -0.663  -8.8370   0.3751   0.0529
 28V  O3   O  OS    0  -0.653  -7.0915   1.2736  -1.5155
 28V  N4   N  NC1   0  -0.818  -6.4670   0.5073   0.8000
 28V  C5   C  CR6   0   0.257  -5.0658   0.4455   0.5969
 28V  C6   C  CR16  0  -0.242  -4.4016   1.4884  -0.0375
 28V  C7   C  CR16  0  -0.319  -3.0310   1.4180  -0.2206
 28V  C8   C  CR6   0   0.167  -2.2838   0.3289   0.2350
 28V  C9   C  CR16  0  -0.332  -2.9667  -0.7007   0.8905
 28V  C10  C  CR16  0  -0.257  -4.3374  -0.6496   1.0582
 28V  C11  C  C1    0  -0.288  -0.8413   0.3242   0.0055
 28V  C12  C  C1    0  -0.315   0.0135  -0.6515   0.3376
 28V  C13  C  CR6   0   0.093   1.4609  -0.5976   0.1186
 28V  C14  C  CR6   0   0.255   2.1988  -1.7841  -0.0252
 28V  C15  C  CR6   0   0.111   3.6018  -1.7765  -0.1038
 28V  C16  C  CR16  0  -0.384   4.2242  -0.5319  -0.0993
 28V  C17  C  CR6   0   0.156   3.5154   0.6666  -0.0197
 28V  C18  C  CR16  0  -0.408   2.1369   0.6195   0.1129
 28V  C19  C  CR6   0  -0.072   4.1959   1.9680  -0.0849
 28V  C20  C  CR6   0   0.511   5.4216   2.1946   0.6731
 28V  O21  O  O     0  -0.474   5.9836   1.3797   1.3924
 28V  N22  N  NR16  0  -0.483   5.9312   3.4624   0.5312
 28V  N24  N  N     0  -0.195   5.4573   4.4688  -0.1844
 28V  C25  C  CR16  0  -0.093   4.3684   4.2505  -0.8444
 28V  C26  C  CR16  0  -0.293   3.7018   2.9988  -0.8200
 28V  C27  C  CT    0  -0.144   4.4398  -3.0603  -0.1457
 28V  C28  C  CH3   0  -0.679   5.9395  -2.7489  -0.2165
 28V  C29  C  CH3   0  -0.638   4.2120  -3.8732   1.1377
 28V  C30  C  CH3   0  -0.650   4.1105  -3.9194  -1.3750
 28V  O31  O  O2    0  -0.482   1.5255  -2.9664  -0.0475
 28V  C32  C  CH3   0  -0.429   0.7595  -3.2207  -1.2203
 28V  C33  C  CH3   0  -0.796  -7.1968  -1.3190  -1.1236
 28V  H1   H  HNC1  0   0.422  -6.7965  -0.0123   1.6077
 28V  H2   H  HCR6  0   0.269  -4.9459   2.3584  -0.3758
 28V  H3   H  HCR6  0   0.260  -2.5256   2.2371  -0.7175
 28V  H4   H  HCR6  0   0.259  -2.4333  -1.5614   1.2721
 28V  H5   H  HCR6  0   0.273  -4.8486  -1.4657   1.5542
 28V  H6   H  H     0   0.252  -0.4629   1.2059  -0.5032
 28V  H7   H  H     0   0.269  -0.3621  -1.5535   0.8096
 28V  H8   H  HCR6  0   0.259   5.2967  -0.4770  -0.1824
 28V  H9   H  HCR6  0   0.261   1.5808   1.5368   0.2635
 28V  H10  H  HNR6  0   0.428   6.7803   3.6746   1.0393
 28V  H11  H  HCR6  0   0.293   3.9874   5.0744  -1.4310
 28V  H12  H  HCR6  0   0.289   2.8036   2.8778  -1.4123
 28V  H13  H  HCH3  0   0.232   6.2911  -2.1681   0.6380
 28V  H14  H  HCH3  0   0.242   6.4945  -3.6880  -0.2152
 28V  H15  H  HCH3  0   0.233   6.2121  -2.2146  -1.1289
 28V  H16  H  HCH3  0   0.239   3.1845  -4.2152   1.2392
 28V  H17  H  HCH3  0   0.223   4.8564  -4.7554   1.1330
 28V  H18  H  HCH3  0   0.224   4.4660  -3.2859   2.0222
 28V  H19  H  HCH3  0   0.226   4.1601  -3.3333  -2.2946
 28V  H20  H  HCH3  0   0.229   4.8394  -4.7280  -1.4603
 28V  H21  H  HCH3  0   0.246   3.1284  -4.3805  -1.3168
 28V  H22  H  HCH3  0   0.237  -0.0510  -2.5004  -1.3504
 28V  H23  H  HCH3  0   0.228   1.3832  -3.2062  -2.1169
 28V  H24  H  HCH3  0   0.248   0.3294  -4.2135  -1.1063
 28V  H25  H  HCH3  0   0.294  -6.1578  -1.4070  -1.4335
 28V  H26  H  HCH3  0   0.296  -7.4230  -2.0440  -0.3452
 28V  H27  H  HCH3  0   0.311  -7.8516  -1.4744  -1.9793

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
 28V  O2   S1   double    1.453  0.020  1.453
 28V  S1   C33  single    1.777  0.020  1.777
 28V  S1   O3   double    1.452  0.020  1.452
 28V  S1   N4   single    1.666  0.020  1.666
 28V  N4   C5   single    1.417  0.020  1.417
 28V  C5   C6   aromatic  1.390  0.020  1.390
 28V  C5   C10  aromatic  1.394  0.020  1.394
 28V  C6   C7   aromatic  1.385  0.020  1.385
 28V  C10  C9   aromatic  1.382  0.020  1.382
 28V  C7   C8   aromatic  1.397  0.020  1.397
 28V  C9   C8   aromatic  1.399  0.020  1.399
 28V  C8   C11  single    1.461  0.020  1.461
 28V  C11  C12  double    1.339  0.020  1.339
 28V  C12  C13  single    1.465  0.020  1.465
 28V  C32  O31  single    1.424  0.020  1.424
 28V  C13  C18  aromatic  1.392  0.020  1.392
 28V  C13  C14  aromatic  1.405  0.020  1.405
 28V  O31  C14  single    1.361  0.020  1.361
 28V  C18  C17  aromatic  1.386  0.020  1.386
 28V  C14  C15  aromatic  1.405  0.020  1.405
 28V  O21  C20  double    1.224  0.020  1.224
 28V  C17  C16  aromatic  1.395  0.020  1.395
 28V  C17  C19  single    1.470  0.020  1.470
 28V  C15  C16  aromatic  1.392  0.020  1.392
 28V  C15  C27  single    1.534  0.020  1.534
 28V  C20  C19  single    1.459  0.020  1.459
 28V  C20  N22  single    1.374  0.020  1.374
 28V  C30  C27  single    1.535  0.020  1.535
 28V  C29  C27  single    1.536  0.020  1.536
 28V  C19  C26  double    1.359  0.020  1.359
 28V  C27  C28  single    1.533  0.020  1.533
 28V  N22  N24  single    1.323  0.020  1.323
 28V  C26  C25  single    1.418  0.020  1.418
 28V  N24  C25  double    1.292  0.020  1.292
 28V  N4   H1   single    0.890  0.020  1.040
 28V  C6   H2   single    0.930  0.020  1.080
 28V  C7   H3   single    0.930  0.020  1.080
 28V  C9   H4   single    0.930  0.020  1.080
 28V  C10  H5   single    0.930  0.020  1.080
 28V  C11  H6   single    0.930  0.020  1.080
 28V  C12  H7   single    0.930  0.020  1.080
 28V  C16  H8   single    0.930  0.020  1.080
 28V  C18  H9   single    0.930  0.020  1.080
 28V  N22  H10  single    0.860  0.020  1.020
 28V  C25  H11  single    0.930  0.020  1.080
 28V  C26  H12  single    0.930  0.020  1.080
 28V  C28  H13  single    0.970  0.020  1.090
 28V  C28  H14  single    0.970  0.020  1.090
 28V  C28  H15  single    0.970  0.020  1.090
 28V  C29  H16  single    0.970  0.020  1.090
 28V  C29  H17  single    0.970  0.020  1.090
 28V  C29  H18  single    0.970  0.020  1.090
 28V  C30  H19  single    0.970  0.020  1.090
 28V  C30  H20  single    0.970  0.020  1.090
 28V  C30  H21  single    0.970  0.020  1.090
 28V  C32  H22  single    0.970  0.020  1.090
 28V  C32  H23  single    0.970  0.020  1.090
 28V  C32  H24  single    0.970  0.020  1.090
 28V  C33  H25  single    0.970  0.020  1.090
 28V  C33  H26  single    0.970  0.020  1.090
 28V  C33  H27  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
 28V  C33  S1   N4   106.00  3.000
 28V  N4   S1   O3   107.46  3.000
 28V  C33  S1   O3   108.26  3.000
 28V  N4   S1   O2   105.63  3.000
 28V  O3   S1   O2   119.74  3.000
 28V  C33  S1   O2   108.93  3.000
 28V  H1   N4   C5   114.36  3.000
 28V  H1   N4   S1   111.21  3.000
 28V  C5   N4   S1   119.52  3.000
 28V  C10  C5   C6   119.40  3.000
 28V  C10  C5   N4   120.24  3.000
 28V  C6   C5   N4   120.35  3.000
 28V  H2   C6   C7   119.88  3.000
 28V  H2   C6   C5   120.42  3.000
 28V  C7   C6   C5   119.69  3.000
 28V  H3   C7   C8   119.31  3.000
 28V  H3   C7   C6   118.95  3.000
 28V  C8   C7   C6   121.73  3.000
 28V  C11  C8   C9   123.60  3.000
 28V  C11  C8   C7   118.65  3.000
 28V  C9   C8   C7   117.74  3.000
 28V  H4   C9   C10  118.40  3.000
 28V  H4   C9   C8   120.67  3.000
 28V  C10  C9   C8   120.93  3.000
 28V  H5   C10  C9   119.72  3.000
 28V  H5   C10  C5   119.79  3.000
 28V  C9   C10  C5   120.49  3.000
 28V  H6   C11  C12  119.03  3.000
 28V  H6   C11  C8   114.52  3.000
 28V  C12  C11  C8   126.43  3.000
 28V  H7   C12  C13  115.95  3.000
 28V  H7   C12  C11  119.51  3.000
 28V  C13  C12  C11  124.54  3.000
 28V  C18  C13  C14  118.88  3.000
 28V  C14  C13  C12  120.22  3.000
 28V  C18  C13  C12  120.83  3.000
 28V  O31  C14  C15  119.85  3.000
 28V  C15  C14  C13  121.71  3.000
 28V  O31  C14  C13  118.41  3.000
 28V  C27  C15  C16  120.29  3.000
 28V  C27  C15  C14  122.85  3.000
 28V  C16  C15  C14  116.82  3.000
 28V  H8   C16  C17  117.82  3.000
 28V  H8   C16  C15  119.39  3.000
 28V  C17  C16  C15  122.78  3.000
 28V  C19  C17  C18  119.66  3.000
 28V  C19  C17  C16  121.53  3.000
 28V  C18  C17  C16  118.81  3.000
 28V  H9   C18  C17  119.69  3.000
 28V  H9   C18  C13  119.37  3.000
 28V  C17  C18  C13  120.87  3.000
 28V  C26  C19  C20  117.95  3.000
 28V  C26  C19  C17  121.81  3.000
 28V  C20  C19  C17  120.23  3.000
 28V  N22  C20  O21  120.32  3.000
 28V  N22  C20  C19  113.67  3.000
 28V  O21  C20  C19  126.01  3.000
 28V  H10  N22  N24  114.37  3.000
 28V  H10  N22  C20  116.93  3.000
 28V  N24  N22  C20  128.69  3.000
 28V  C25  N24  N22  116.73  3.000
 28V  H11  C25  C26  121.09  3.000
 28V  H11  C25  N24  116.46  3.000
 28V  C26  C25  N24  122.45  3.000
 28V  H12  C26  C25  118.63  3.000
 28V  H12  C26  C19  120.85  3.000
 28V  C25  C26  C19  120.51  3.000
 28V  C30  C27  C29  109.94  3.000
 28V  C29  C27  C28  106.92  3.000
 28V  C30  C27  C28  106.64  3.000
 28V  C28  C27  C15  111.45  3.000
 28V  C29  C27  C15  109.82  3.000
 28V  C30  C27  C15  111.90  3.000
 28V  H15  C28  H14  107.17  3.000
 28V  H15  C28  H13  108.27  3.000
 28V  H14  C28  H13  107.06  3.000
 28V  H15  C28  C27  112.47  3.000
 28V  H14  C28  C27  108.82  3.000
 28V  H13  C28  C27  112.77  3.000
 28V  H18  C29  H17  107.50  3.000
 28V  H18  C29  H16  108.27  3.000
 28V  H17  C29  H16  107.68  3.000
 28V  H18  C29  C27  110.96  3.000
 28V  H17  C29  C27  109.65  3.000
 28V  H16  C29  C27  112.61  3.000
 28V  H21  C30  H20  107.06  3.000
 28V  H21  C30  H19  108.30  3.000
 28V  H20  C30  H19  107.54  3.000
 28V  H21  C30  C27  112.86  3.000
 28V  H20  C30  C27  109.49  3.000
 28V  H19  C30  C27  111.36  3.000
 28V  C32  O31  C14  115.78  3.000
 28V  H24  C32  H23  108.90  3.000
 28V  H24  C32  H22  108.72  3.000
 28V  H23  C32  H22  108.49  3.000
 28V  H24  C32  O31  106.82  3.000
 28V  H23  C32  O31  111.50  3.000
 28V  H22  C32  O31  112.31  3.000
 28V  H27  C33  H26  110.01  3.000
 28V  H27  C33  H25  109.82  3.000
 28V  H26  C33  H25  110.40  3.000
 28V  H27  C33  S1   107.90  3.000
 28V  H26  C33  S1   109.12  3.000
 28V  H25  C33  S1   109.55  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
 28V  CONST_01  C8   C7   C6   C5      0.00   0.0  0
 28V  CONST_02  C8   C9   C10  C5      0.00   0.0  0
 28V  CONST_03  C9   C10  C5   C6      0.00   0.0  0
 28V  CONST_04  C9   C8   C7   C6      0.00   0.0  0
 28V  CONST_05  C10  C5   C6   C7      0.00   0.0  0
 28V  CONST_06  C10  C9   C8   C7      0.00   0.0  0
 28V  CONST_07  C16  C17  C18  C13     0.00   0.0  0
 28V  CONST_08  C16  C15  C14  C13     0.00   0.0  0
 28V  CONST_09  C17  C18  C13  C14     0.00   0.0  0
 28V  CONST_10  C17  C16  C15  C14     0.00   0.0  0
 28V  CONST_11  C18  C13  C14  C15     0.00   0.0  0
 28V  CONST_12  C18  C17  C16  C15     0.00   0.0  0
 28V  CONST_13  C19  C17  C18  C13   180.00   0.0  0
 28V  CONST_14  C19  C17  C16  C15   180.00   0.0  0
 28V  CONST_15  N24  N22  C20  C19     0.00   0.0  0
 28V  CONST_16  C7   C6   C5   N4    180.00   0.0  0
 28V  CONST_17  C9   C10  C5   N4    180.00   0.0  0
 28V  CONST_18  C11  C8   C7   C6    180.00   0.0  0
 28V  CONST_19  C11  C8   C9   C10   180.00   0.0  0
 28V  CONST_20  C17  C18  C13  C12   180.00   0.0  0
 28V  CONST_21  C15  C14  C13  C12   180.00   0.0  0
 28V  CONST_22  C27  C15  C14  C13   180.00   0.0  0
 28V  CONST_23  O31  C14  C15  C16   180.00   0.0  0
 28V  CONST_24  C27  C15  C16  C17   180.00   0.0  0
 28V  CONST_25  O31  C14  C13  C18   180.00   0.0  0
 28V  CONST_26  N24  N22  C20  O21   180.00   0.0  0
 28V  CONST_27  H3   C7   C6   C5    180.00   0.0  0
 28V  CONST_28  H4   C9   C10  C5    180.00   0.0  0
 28V  CONST_29  H5   C10  C5   C6    180.00   0.0  0
 28V  CONST_30  H2   C6   C7   C8    180.00   0.0  0
 28V  CONST_31  H9   C18  C13  C14   180.00   0.0  0
 28V  CONST_32  H8   C16  C15  C14   180.00   0.0  0
 28V  CONST_33  H10  N22  C20  C19   180.00   0.0  0
 28V  CONST_36  C13  C12  C11  C8    180.00   0.0  0
 28V  CONST_38  H7   C12  C11  C8      0.00   0.0  0
 28V  CONST_39  H6   C11  C12  C13     0.00   0.0  0
 28V  Var_01    C20  C19  C17  C16   -44.30  30.0  2
 28V  Var_02    C12  C11  C8   C7   -177.84  30.0  2
 28V  Var_03    C18  C13  C12  C11    29.01  30.0  2
 28V  Var_04    C30  C27  C15  C14    61.27  30.0  2
 28V  Var_05    C5   N4   S1   O2    177.58  30.0  3
 28V  Var_06    H22  C32  O31  C14   -63.70  30.0  3
 28V  Var_07    H19  C30  C27  C15    51.53  30.0  3
 28V  Var_08    H16  C29  C27  C15    63.62  30.0  3
 28V  Var_09    H13  C28  C27  C15    59.76  30.0  3
 28V  Var_10    H25  C33  S1   O2   -173.48  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
 28V  plan-1  N4   0.020
 28V  plan-1  C5   0.020
 28V  plan-1  C6   0.020
 28V  plan-1  C7   0.020
 28V  plan-1  C8   0.020
 28V  plan-1  C9   0.020
 28V  plan-1  C10  0.020
 28V  plan-1  C11  0.020
 28V  plan-1  H2   0.020
 28V  plan-1  H3   0.020
 28V  plan-1  H4   0.020
 28V  plan-1  H5   0.020
 28V  plan-2  C12  0.020
 28V  plan-2  C13  0.020
 28V  plan-2  C14  0.020
 28V  plan-2  C15  0.020
 28V  plan-2  C16  0.020
 28V  plan-2  C17  0.020
 28V  plan-2  C18  0.020
 28V  plan-2  C19  0.020
 28V  plan-2  C27  0.020
 28V  plan-2  O31  0.020
 28V  plan-2  H8   0.020
 28V  plan-2  H9   0.020
 28V  plan-3  C17  0.020
 28V  plan-3  C19  0.020
 28V  plan-3  C20  0.020
 28V  plan-3  O21  0.020
 28V  plan-3  N22  0.020
 28V  plan-3  N24  0.020
 28V  plan-3  C25  0.020
 28V  plan-3  C26  0.020
 28V  plan-3  H10  0.020
 28V  plan-3  H11  0.020
 28V  plan-3  H12  0.020
 28V  plan-4  S1   0.020
 28V  plan-4  N4   0.020
 28V  plan-4  C5   0.020
 28V  plan-4  H1   0.020
 28V  plan-5  C8   0.020
 28V  plan-5  C11  0.020
 28V  plan-5  C12  0.020
 28V  plan-5  C13  0.020
 28V  plan-5  H6   0.020
 28V  plan-5  H7   0.020

