# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 13:10:04 2020
#   Inital geometry file: a 152 line input string
#   Ligand name: 5-hydroxy-4-(7-methoxy-1,1-dioxido-2H-1,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3(2H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2N=C(N[S](=O)(=O)c2c1)C3=C(O)C(=NN(CCC(C)C)C3=O)c4ccccc4
#
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
 2PD  2PD  5-hydroxy-4-(7-methoxy-1,1-dioxido-2H-1,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3(2H)-one  ligand  57  33  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2PD
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
 2PD  O30   O  OS    0  -0.641   3.2473  -2.9601  -1.1398
 2PD  S33   S  S     0   1.398   2.8573  -1.5824  -1.3733
 2PD  O29   O  OS    0  -0.634   2.8587  -1.0943  -2.7411
 2PD  C12   C  CR6   0  -0.241   3.7497  -0.4629  -0.3765
 2PD  C8    C  CR16  0  -0.345   5.1008  -0.6624  -0.1606
 2PD  C11   C  CR6   0   0.393   5.8220   0.2979   0.5433
 2PD  O32   O  O2    0  -0.465   7.1260   0.0480   0.7248
 2PD  C20   C  CH3   0  -0.442   7.9067   0.9908   1.4373
 2PD  C7    C  CR16  0  -0.358   5.1638   1.4440   1.0029
 2PD  N26   N  NC1   0  -0.868   1.3742  -1.3564  -0.6831
 2PD  C16   C  C     0   0.522   0.9174  -0.0908  -0.3722
 2PD  N24   N  N     0  -0.439   1.6986   0.8687  -0.0366
 2PD  C10   C  CR6   0   0.291   3.0550   0.6625   0.0896
 2PD  C6    C  CR16  0  -0.304   3.8119   1.6148   0.7756
 2PD  C14   C  CR6   0  -0.257  -0.5445   0.1012  -0.3865
 2PD  C15   C  CR6   0   0.347  -1.1225   1.3537  -0.3839
 2PD  O31   O  OH1   0  -0.540  -0.3971   2.4496  -0.4454
 2PD  C17   C  CR6   0   0.637  -1.4159  -1.0534  -0.4244
 2PD  O28   O  O     0  -0.520  -1.0289  -2.2265  -0.4386
 2PD  N27   N  NR6   0  -0.364  -2.7664  -0.7961  -0.4604
 2PD  C22   C  CH2   0  -0.292  -3.7251  -1.9022  -0.4764
 2PD  C21   C  CH2   0  -0.422  -4.0899  -2.3524   0.9307
 2PD  C23   C  CH1   0  -0.244  -5.1500  -3.4549   0.9529
 2PD  C19   C  CH3   0  -0.660  -4.6409  -4.7488   0.3227
 2PD  C18   C  CH3   0  -0.650  -5.6027  -3.7096   2.3871
 2PD  N25   N  N     0  -0.183  -3.3050   0.3994  -0.3909
 2PD  C13   C  CR6   0   0.102  -2.5567   1.4496  -0.3454
 2PD  C9    C  CR6   0  -0.023  -3.2367   2.7623  -0.2968
 2PD  C4    C  CR16  0  -0.263  -4.1899   3.0851  -1.2615
 2PD  C2    C  CR16  0  -0.240  -4.8468   4.3044  -1.2114
 2PD  C5    C  CR16  0  -0.300  -2.9558   3.6733   0.7225
 2PD  C3    C  CR16  0  -0.233  -3.6147   4.8944   0.7669
 2PD  C1    C  CR16  0  -0.251  -4.5579   5.2122  -0.1998
 2PD  H8    H  HCR6  0   0.294   5.6038  -1.5458  -0.5341
 2PD  H20   H  HCH3  0   0.234   7.9274   1.9619   0.9368
 2PD  H20A  H  HCH3  0   0.235   7.5471   1.1244   2.4603
 2PD  H20B  H  HCH3  0   0.265   8.9164   0.5905   1.4695
 2PD  H7    H  HCR6  0   0.296   5.6946   2.2113   1.5492
 2PD  HN26  H  HNC1  0   0.465   0.6573  -2.0927  -0.7647
 2PD  H6    H  HCR6  0   0.278   3.3115   2.4985   1.1492
 2PD  HO31  H  HOH1  0   0.495  -0.9583   3.2352  -0.5307
 2PD  H22   H  HCH2  0   0.269  -4.6049  -1.5346  -1.0028
 2PD  H22A  H  HCH2  0   0.269  -3.3011  -2.7113  -1.0656
 2PD  H21   H  HCH2  0   0.231  -3.1936  -2.7035   1.4521
 2PD  H21A  H  HCH2  0   0.237  -4.4609  -1.4849   1.4846
 2PD  H23   H  HCH1  0   0.221  -6.0170  -3.1065   0.3789
 2PD  H19   H  HCH3  0   0.216  -3.7541  -5.1066   0.8514
 2PD  H19A  H  HCH3  0   0.231  -5.3977  -5.5326   0.3742
 2PD  H19B  H  HCH3  0   0.229  -4.3734  -4.6275  -0.7276
 2PD  H18   H  HCH3  0   0.226  -5.9856  -2.8013   2.8552
 2PD  H18A  H  HCH3  0   0.228  -6.3937  -4.4602   2.4248
 2PD  H18B  H  HCH3  0   0.215  -4.7716  -4.0728   2.9970
 2PD  H4    H  HCR6  0   0.266  -4.4092   2.3819  -2.0544
 2PD  H2    H  HCR6  0   0.267  -5.5818   4.5483  -1.9671
 2PD  H5    H  HCR6  0   0.285  -2.2460   3.4251   1.5031
 2PD  H3    H  HCR6  0   0.269  -3.3940   5.5938   1.5621
 2PD  H1    H  HCR6  0   0.267  -5.0690   6.1653  -0.1651

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
 2PD  O30  S33   double    1.451  0.020  1.451
 2PD  S33  O29   double    1.452  0.020  1.452
 2PD  S33  C12   single    1.745  0.020  1.745
 2PD  S33  N26   single    1.651  0.020  1.651
 2PD  C12  C8    aromatic  1.383  0.020  1.383
 2PD  C12  C10   aromatic  1.402  0.020  1.402
 2PD  C8   C11   aromatic  1.392  0.020  1.392
 2PD  C11  O32   single    1.340  0.020  1.340
 2PD  C11  C7    aromatic  1.399  0.020  1.399
 2PD  O32  C20   single    1.416  0.020  1.416
 2PD  C7   C6    aromatic  1.381  0.020  1.381
 2PD  N26  C16   single    1.381  0.020  1.381
 2PD  C16  N24   double    1.282  0.020  1.282
 2PD  C16  C14   single    1.475  0.020  1.475
 2PD  N24  C10   single    1.378  0.020  1.378
 2PD  C10  C6    aromatic  1.397  0.020  1.397
 2PD  C14  C15   double    1.379  0.020  1.379
 2PD  C14  C17   single    1.447  0.020  1.447
 2PD  C15  O31   single    1.316  0.020  1.316
 2PD  C15  C13   single    1.438  0.020  1.438
 2PD  C17  O28   double    1.235  0.020  1.235
 2PD  C17  N27   single    1.375  0.020  1.375
 2PD  N27  C22   single    1.464  0.020  1.464
 2PD  N27  N25   single    1.313  0.020  1.313
 2PD  C22  C21   single    1.522  0.020  1.522
 2PD  C21  C23   single    1.530  0.020  1.530
 2PD  C23  C19   single    1.527  0.020  1.527
 2PD  C23  C18   single    1.525  0.020  1.525
 2PD  N25  C13   double    1.290  0.020  1.290
 2PD  C13  C9    single    1.479  0.020  1.479
 2PD  C9   C4    aromatic  1.394  0.020  1.394
 2PD  C9   C5    aromatic  1.396  0.020  1.396
 2PD  C4   C2    aromatic  1.386  0.020  1.386
 2PD  C2   C1    aromatic  1.390  0.020  1.390
 2PD  C5   C3    aromatic  1.388  0.020  1.388
 2PD  C3   C1    aromatic  1.387  0.020  1.387
 2PD  C8   H8    single    0.930  0.020  1.080
 2PD  C20  H20   single    0.970  0.020  1.090
 2PD  C20  H20A  single    0.970  0.020  1.090
 2PD  C20  H20B  single    0.970  0.020  1.090
 2PD  C7   H7    single    0.930  0.020  1.080
 2PD  N26  HN26  single    0.890  0.020  1.040
 2PD  C6   H6    single    0.930  0.020  1.080
 2PD  O31  HO31  single    0.850  0.020  0.980
 2PD  C22  H22   single    0.970  0.020  1.090
 2PD  C22  H22A  single    0.970  0.020  1.090
 2PD  C21  H21   single    0.970  0.020  1.090
 2PD  C21  H21A  single    0.970  0.020  1.090
 2PD  C23  H23   single    0.970  0.020  1.090
 2PD  C19  H19   single    0.970  0.020  1.090
 2PD  C19  H19A  single    0.970  0.020  1.090
 2PD  C19  H19B  single    0.970  0.020  1.090
 2PD  C18  H18   single    0.970  0.020  1.090
 2PD  C18  H18A  single    0.970  0.020  1.090
 2PD  C18  H18B  single    0.970  0.020  1.090
 2PD  C4   H4    single    0.930  0.020  1.080
 2PD  C2   H2    single    0.930  0.020  1.080
 2PD  C5   H5    single    0.930  0.020  1.080
 2PD  C3   H3    single    0.930  0.020  1.080
 2PD  C1   H1    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
 2PD  N26   S33  C12    97.63  3.000
 2PD  N26   S33  O29   110.39  3.000
 2PD  C12   S33  O29   108.79  3.000
 2PD  N26   S33  O30   107.71  3.000
 2PD  C12   S33  O30   112.33  3.000
 2PD  O29   S33  O30   118.07  3.000
 2PD  C10   C12  C8    123.23  3.000
 2PD  C10   C12  S33   116.84  3.000
 2PD  C8    C12  S33   119.77  3.000
 2PD  H8    C8   C11   119.77  3.000
 2PD  H8    C8   C12   121.17  3.000
 2PD  C11   C8   C12   119.06  3.000
 2PD  C7    C11  O32   124.47  3.000
 2PD  C7    C11  C8    119.17  3.000
 2PD  O32   C11  C8    116.36  3.000
 2PD  C20   O32  C11   118.71  3.000
 2PD  H20B  C20  H20A  108.85  3.000
 2PD  H20B  C20  H20   108.87  3.000
 2PD  H20A  C20  H20   109.05  3.000
 2PD  H20B  C20  O32   106.37  3.000
 2PD  H20A  C20  O32   111.77  3.000
 2PD  H20   C20  O32   111.81  3.000
 2PD  H7    C7   C6    118.41  3.000
 2PD  H7    C7   C11   121.08  3.000
 2PD  C6    C7   C11   120.50  3.000
 2PD  HN26  N26  C16   116.26  3.000
 2PD  HN26  N26  S33   119.58  3.000
 2PD  C16   N26  S33   121.11  3.000
 2PD  C14   C16  N24   120.61  3.000
 2PD  C14   C16  N26   116.43  3.000
 2PD  N24   C16  N26   122.91  3.000
 2PD  C10   N24  C16   120.78  3.000
 2PD  C6    C10  N24   118.46  3.000
 2PD  C6    C10  C12   116.23  3.000
 2PD  N24   C10  C12   125.27  3.000
 2PD  H6    C6   C10   118.41  3.000
 2PD  H6    C6   C7    119.79  3.000
 2PD  C10   C6   C7    121.79  3.000
 2PD  C17   C14  C15   118.18  3.000
 2PD  C17   C14  C16   119.56  3.000
 2PD  C15   C14  C16   122.25  3.000
 2PD  C13   C15  O31   119.71  3.000
 2PD  C13   C15  C14   118.59  3.000
 2PD  O31   C15  C14   121.68  3.000
 2PD  HO31  O31  C15   111.10  3.000
 2PD  N27   C17  O28   119.01  3.000
 2PD  N27   C17  C14   116.28  3.000
 2PD  O28   C17  C14   124.71  3.000
 2PD  N25   N27  C22   114.83  3.000
 2PD  N25   N27  C17   124.87  3.000
 2PD  C22   N27  C17   120.14  3.000
 2PD  H22A  C22  H22   107.72  3.000
 2PD  H22A  C22  C21   111.99  3.000
 2PD  H22   C22  C21   110.67  3.000
 2PD  H22A  C22  N27   108.24  3.000
 2PD  H22   C22  N27   106.22  3.000
 2PD  C21   C22  N27   111.74  3.000
 2PD  H21A  C21  H21   106.91  3.000
 2PD  H21A  C21  C23   109.22  3.000
 2PD  H21   C21  C23   109.23  3.000
 2PD  H21A  C21  C22   108.35  3.000
 2PD  H21   C21  C22   109.81  3.000
 2PD  C23   C21  C22   113.13  3.000
 2PD  H23   C23  C18   108.09  3.000
 2PD  H23   C23  C19   108.48  3.000
 2PD  C18   C23  C19   110.22  3.000
 2PD  H23   C23  C21   108.14  3.000
 2PD  C18   C23  C21   109.85  3.000
 2PD  C19   C23  C21   111.95  3.000
 2PD  H19B  C19  H19A  107.19  3.000
 2PD  H19B  C19  H19   107.65  3.000
 2PD  H19A  C19  H19   107.76  3.000
 2PD  H19B  C19  C23   112.65  3.000
 2PD  H19A  C19  C23   110.99  3.000
 2PD  H19   C19  C23   110.40  3.000
 2PD  H18B  C18  H18A  107.66  3.000
 2PD  H18B  C18  H18   107.70  3.000
 2PD  H18A  C18  H18   107.67  3.000
 2PD  H18B  C18  C23   110.76  3.000
 2PD  H18A  C18  C23   111.25  3.000
 2PD  H18   C18  C23   111.62  3.000
 2PD  C13   N25  N27   120.33  3.000
 2PD  C9    C13  N25   117.18  3.000
 2PD  C9    C13  C15   121.24  3.000
 2PD  N25   C13  C15   121.55  3.000
 2PD  C5    C9   C4    119.47  3.000
 2PD  C5    C9   C13   120.71  3.000
 2PD  C4    C9   C13   119.81  3.000
 2PD  H4    C4   C2    120.14  3.000
 2PD  H4    C4   C9    119.68  3.000
 2PD  C2    C4   C9    120.18  3.000
 2PD  H2    C2   C1    120.16  3.000
 2PD  H2    C2   C4    119.67  3.000
 2PD  C1    C2   C4    120.17  3.000
 2PD  H5    C5   C3    119.29  3.000
 2PD  H5    C5   C9    120.55  3.000
 2PD  C3    C5   C9    120.13  3.000
 2PD  H3    C3   C1    120.18  3.000
 2PD  H3    C3   C5    119.70  3.000
 2PD  C1    C3   C5    120.12  3.000
 2PD  H1    C1   C3    120.04  3.000
 2PD  H1    C1   C2    120.04  3.000
 2PD  C3    C1   C2    119.93  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
 2PD  CONST_01  C7    C11  C8   C12     0.00   0.0  0
 2PD  CONST_02  C7    C6   C10  C12     0.00   0.0  0
 2PD  CONST_03  C6    C10  C12  C8      0.00   0.0  0
 2PD  CONST_04  C6    C7   C11  C8      0.00   0.0  0
 2PD  CONST_05  C10   C12  C8   C11     0.00   0.0  0
 2PD  CONST_06  C10   C6   C7   C11     0.00   0.0  0
 2PD  CONST_07  C1    C2   C4   C9      0.00   0.0  0
 2PD  CONST_08  C1    C3   C5   C9      0.00   0.0  0
 2PD  CONST_09  C3    C5   C9   C4      0.00   0.0  0
 2PD  CONST_10  C3    C1   C2   C4      0.00   0.0  0
 2PD  CONST_11  C5    C9   C4   C2      0.00   0.0  0
 2PD  CONST_12  C5    C3   C1   C2      0.00   0.0  0
 2PD  CONST_13  C2    C4   C9   C13   180.00   0.0  0
 2PD  CONST_14  C3    C5   C9   C13   180.00   0.0  0
 2PD  CONST_17  C10   N24  C16  N26     0.00   0.0  0
 2PD  CONST_18  C14   C16  N24  C10   180.00   0.0  0
 2PD  CONST_19  N25   N27  C17  C14     0.00   0.0  0
 2PD  CONST_20  O32   C11  C8   C12   180.00   0.0  0
 2PD  CONST_21  C6    C7   C11  O32   180.00   0.0  0
 2PD  CONST_22  C22   N27  C17  C14   180.00   0.0  0
 2PD  CONST_23  N25   N27  C17  O28   180.00   0.0  0
 2PD  CONST_24  H8    C8   C12  S33     0.00   0.0  0
 2PD  CONST_25  H6    C6   C10  C12   180.00   0.0  0
 2PD  CONST_26  H7    C7   C11  C8    180.00   0.0  0
 2PD  CONST_27  H4    C4   C9   C13     0.00   0.0  0
 2PD  CONST_28  H5    C5   C9   C13     0.00   0.0  0
 2PD  CONST_29  H2    C2   C4   C9    180.00   0.0  0
 2PD  CONST_30  H3    C3   C5   C9    180.00   0.0  0
 2PD  CONST_31  H1    C1   C2   C4    180.00   0.0  0
 2PD  CONST_32  HN26  N26  C16  N24   180.00   0.0  0
 2PD  CONST_33  C22   N27  C17  O28     0.00   0.0  0
 2PD  Var_01    C15   C14  C16  N26  -165.63  30.0  2
 2PD  Var_02    C4    C9   C13  C15   124.58  30.0  2
 2PD  Var_03    C8    C12  S33  O30    40.19  30.0  1
 2PD  Var_04    C16   N26  S33  O30   159.88  30.0  1
 2PD  Var_05    C7    C11  O32  C20     0.52  30.0  1
 2PD  Var_06    C21   C22  N27  C17    87.85  30.0  3
 2PD  Var_07    C23   C21  C22  N27   176.76  30.0  3
 2PD  Var_08    H20   C20  O32  C11   -61.55  30.0  3
 2PD  Var_09    C19   C23  C21  C22    65.21  30.0  3
 2PD  Var_10    H19   C19  C23  C21    58.85  30.0  3
 2PD  Var_11    H18   C18  C23  C21    57.04  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
 2PD  plan-1  C16   0.020
 2PD  plan-1  C14   0.020
 2PD  plan-1  C15   0.020
 2PD  plan-1  O31   0.020
 2PD  plan-1  C17   0.020
 2PD  plan-1  O28   0.020
 2PD  plan-1  N27   0.020
 2PD  plan-1  C22   0.020
 2PD  plan-1  N25   0.020
 2PD  plan-1  C13   0.020
 2PD  plan-1  C9    0.020
 2PD  plan-2  C13   0.020
 2PD  plan-2  C9    0.020
 2PD  plan-2  C4    0.020
 2PD  plan-2  C2    0.020
 2PD  plan-2  C5    0.020
 2PD  plan-2  C3    0.020
 2PD  plan-2  C1    0.020
 2PD  plan-2  H4    0.020
 2PD  plan-2  H2    0.020
 2PD  plan-2  H5    0.020
 2PD  plan-2  H3    0.020
 2PD  plan-2  H1    0.020
 2PD  plan-3  S33   0.020
 2PD  plan-3  C12   0.020
 2PD  plan-3  C8    0.020
 2PD  plan-3  C11   0.020
 2PD  plan-3  O32   0.020
 2PD  plan-3  C7    0.020
 2PD  plan-3  N26   0.020
 2PD  plan-3  C16   0.020
 2PD  plan-3  N24   0.020
 2PD  plan-3  C10   0.020
 2PD  plan-3  C6    0.020
 2PD  plan-3  C14   0.020
 2PD  plan-3  H8    0.020
 2PD  plan-3  H7    0.020
 2PD  plan-3  HN26  0.020
 2PD  plan-3  H6    0.020

