# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 20:30:34 2022
#   Inital geometry file: a 156 line input string
#   Ligand name: N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CCN1N=C(C(=C(C1=O)C2=Nc3ccc(N[S](C)(=O)=O)cc3[S](=O)(=O)N2)O)c4sccc4
#
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
 N3H  N3H  N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide  ligand  58  35  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_N3H
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
 N3H  C4    C  CR15  0  -0.170   4.8689   3.5810   1.3032
 N3H  C5    C  CR16  0  -0.283  -3.9183  -1.1952  -0.0284
 N3H  C6    C  CR15  0  -0.448   4.7128   5.3005  -0.2353
 N3H  C7    C  CR66  0   0.319  -2.0122   0.3344  -0.1622
 N3H  C8    C  CR6   0   0.280  -4.6865  -0.3142  -0.7718
 N3H  C10   C  CR5   0  -0.297   4.0276   3.0116   0.3912
 N3H  C13   C  CR6   0   0.357   2.0574   1.4228   0.4296
 N3H  C15   C  CR6   0   0.646   2.5801  -0.9442   0.5059
 N3H  C17   C  CH3   0  -0.650   6.9502  -3.2865  -2.2479
 N3H  C21   C  CH1   0  -0.244   6.4657  -3.0630  -0.8187
 N3H  O31   O  OS    0  -0.659  -8.4841  -0.4432  -1.0209
 N3H  S35   S  S     0   1.318  -7.2972   0.1394  -0.4215
 N3H  O30   O  OS    0  -0.650  -7.0492   1.5648  -0.5437
 N3H  C18   C  CH3   0  -0.794  -7.2453  -0.2915   1.3009
 N3H  N26   N  NC1   0  -0.823  -6.0103  -0.6511  -1.1318
 N3H  C3    C  CR16  0  -0.233  -4.1297   0.8963  -1.1954
 N3H  C9    C  CR66  0  -0.259  -2.6035  -0.8634   0.2600
 N3H  S34   S  S     0   1.400  -1.6504  -1.8936   1.2924
 N3H  O28   O  OS    0  -0.629  -1.7455  -1.4109   2.6577
 N3H  O29   O  OS    0  -0.637  -1.8968  -3.3004   1.0428
 N3H  N24   N  NR16  0  -0.866  -0.1680  -1.5171   0.6627
 N3H  C14   C  CR6   0   0.539   0.1684  -0.2136   0.3766
 N3H  N22   N  N     0  -0.445  -0.6931   0.6729   0.0254
 N3H  C2    C  CR16  0  -0.322  -2.8259   1.2160  -0.8851
 N3H  C12   C  CR6   0  -0.261   1.6033   0.1199   0.4304
 N3H  O32   O  OH1   0  -0.536   1.2322   2.4448   0.4528
 N3H  O27   O  O     0  -0.516   2.3103  -2.1482   0.5306
 N3H  N25   N  NR6   0  -0.363   3.9014  -0.5583   0.5619
 N3H  C19   C  CH2   0  -0.422   5.3605  -2.0054  -0.8068
 N3H  C16   C  CH3   0  -0.659   6.0005  -4.3825  -0.2078
 N3H  N23   N  N     0  -0.171   4.3238   0.6794   0.4859
 N3H  C11   C  CR6   0   0.103   3.4765   1.6534   0.4240
 N3H  S33   S  S2    0   0.243   3.7283   4.0884  -0.9300
 N3H  C1    C  CR15  0  -0.179   5.2619   4.8947   0.9428
 N3H  H4    H  HCR5  0   0.279   5.1875   3.0761   2.2041
 N3H  H5    H  HCR6  0   0.301  -4.3401  -2.1317   0.3159
 N3H  H6    H  HCR5  0   0.309   4.8359   6.2489  -0.7353
 N3H  H17   H  HCH3  0   0.227   7.3112  -2.3612  -2.6997
 N3H  H17A  H  HCH3  0   0.228   7.7657  -4.0108  -2.2803
 N3H  H17B  H  HCH3  0   0.215   6.1412  -3.6693  -2.8752
 N3H  H20   H  HCH2  0   0.273   5.7982  -1.1246   1.1197
 N3H  H20A  H  HCH2  0   0.270   4.6009  -2.4092   1.1930
 N3H  H21   H  HCH1  0   0.221   7.3087  -2.6843  -0.2284
 N3H  H18   H  HCH3  0   0.299  -7.3764  -1.3660   1.4030
 N3H  H18A  H  HCH3  0   0.294  -6.2935   0.0201   1.7260
 N3H  H18B  H  HCH3  0   0.313  -8.0592   0.2332   1.7985
 N3H  HN26  H  HNC1  0   0.427  -6.1865  -1.6475  -1.2151
 N3H  H3    H  HCR6  0   0.285  -4.7166   1.5759  -1.7960
 N3H  HN24  H  HNR6  0   0.469   0.6167  -2.1789   0.7727
 N3H  H2    H  HCR6  0   0.280  -2.3955   2.1458  -1.2320
 N3H  HO32  H  HOH1  0   0.491   1.7083   3.2815   0.5675
 N3H  H19   H  HCH2  0   0.232   4.4874  -2.3926  -1.3415
 N3H  H19A  H  HCH2  0   0.238   5.7011  -1.1213  -1.3539
 N3H  H16   H  HCH3  0   0.228   5.7144  -4.2834   0.8398
 N3H  H16A  H  HCH3  0   0.217   5.1362  -4.7710  -0.7520
 N3H  H16B  H  HCH3  0   0.232   6.7893  -5.1340  -0.2567
 N3H  H1    H  HCR5  0   0.279   5.9197   5.5120   1.5364
 N3H  C20   C  CH2   0  -0.293   4.9563  -1.5736   0.5953

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
 N3H  C4   C10   aromatic  1.365  0.020  1.365
 N3H  C4   C1    aromatic  1.418  0.020  1.418
 N3H  C5   C8    aromatic  1.385  0.020  1.385
 N3H  C5   C9    aromatic  1.386  0.020  1.386
 N3H  C6   S33   aromatic  1.709  0.020  1.709
 N3H  C6   C1    aromatic  1.362  0.020  1.362
 N3H  C7   C9    aromatic  1.401  0.020  1.401
 N3H  C7   N22   single    1.375  0.020  1.375
 N3H  C7   C2    aromatic  1.401  0.020  1.401
 N3H  C8   N26   single    1.413  0.020  1.413
 N3H  C8   C3    aromatic  1.398  0.020  1.398
 N3H  C10  C11   single    1.466  0.020  1.466
 N3H  C10  S33   aromatic  1.731  0.020  1.731
 N3H  C13  C12   double    1.380  0.020  1.380
 N3H  C13  O32   single    1.314  0.020  1.314
 N3H  C13  C11   single    1.438  0.020  1.438
 N3H  C15  C12   single    1.446  0.020  1.446
 N3H  C15  O27   double    1.234  0.020  1.234
 N3H  C15  N25   single    1.378  0.020  1.378
 N3H  C17  C21   single    1.526  0.020  1.526
 N3H  C20  N25   single    1.465  0.020  1.465
 N3H  C20  C19   single    1.522  0.020  1.522
 N3H  C21  C19   single    1.530  0.020  1.530
 N3H  C21  C16   single    1.527  0.020  1.527
 N3H  O31  S35   double    1.452  0.020  1.452
 N3H  S35  O30   double    1.452  0.020  1.452
 N3H  S35  C18   single    1.776  0.020  1.776
 N3H  S35  N26   single    1.669  0.020  1.669
 N3H  C3   C2    aromatic  1.378  0.020  1.378
 N3H  C9   S34   single    1.742  0.020  1.742
 N3H  S34  O28   double    1.451  0.020  1.451
 N3H  S34  O29   double    1.450  0.020  1.450
 N3H  S34  N24   single    1.654  0.020  1.654
 N3H  N24  C14   single    1.376  0.020  1.376
 N3H  C14  N22   double    1.285  0.020  1.285
 N3H  C14  C12   single    1.474  0.020  1.474
 N3H  N25  N23   single    1.310  0.020  1.310
 N3H  N23  C11   double    1.292  0.020  1.292
 N3H  C4   H4    single    0.930  0.020  1.080
 N3H  C5   H5    single    0.930  0.020  1.080
 N3H  C6   H6    single    0.930  0.020  1.080
 N3H  C17  H17   single    0.970  0.020  1.090
 N3H  C17  H17A  single    0.970  0.020  1.090
 N3H  C17  H17B  single    0.970  0.020  1.090
 N3H  C20  H20   single    0.970  0.020  1.090
 N3H  C20  H20A  single    0.970  0.020  1.090
 N3H  C21  H21   single    0.970  0.020  1.090
 N3H  C18  H18   single    0.970  0.020  1.090
 N3H  C18  H18A  single    0.970  0.020  1.090
 N3H  C18  H18B  single    0.970  0.020  1.090
 N3H  N26  HN26  single    0.890  0.020  1.040
 N3H  C3   H3    single    0.930  0.020  1.080
 N3H  N24  HN24  single    0.890  0.020  1.040
 N3H  C2   H2    single    0.930  0.020  1.080
 N3H  O32  HO32  single    0.850  0.020  0.980
 N3H  C19  H19   single    0.970  0.020  1.090
 N3H  C19  H19A  single    0.970  0.020  1.090
 N3H  C16  H16   single    0.970  0.020  1.090
 N3H  C16  H16A  single    0.970  0.020  1.090
 N3H  C16  H16B  single    0.970  0.020  1.090
 N3H  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
 N3H  H4    C4   C1    124.26  3.000
 N3H  H4    C4   C10   122.93  3.000
 N3H  C1    C4   C10   112.80  3.000
 N3H  H5    C5   C9    120.67  3.000
 N3H  H5    C5   C8    120.30  3.000
 N3H  C9    C5   C8    119.03  3.000
 N3H  H6    C6   C1    128.08  3.000
 N3H  H6    C6   S33   120.04  3.000
 N3H  C1    C6   S33   111.88  3.000
 N3H  C2    C7   N22   118.22  3.000
 N3H  C2    C7   C9    116.65  3.000
 N3H  N22   C7   C9    125.06  3.000
 N3H  C3    C8   N26   120.16  3.000
 N3H  C3    C8   C5    119.50  3.000
 N3H  N26   C8   C5    120.31  3.000
 N3H  S33   C10  C11   121.90  3.000
 N3H  S33   C10  C4    110.92  3.000
 N3H  C11   C10  C4    127.10  3.000
 N3H  C11   C13  O32   119.69  3.000
 N3H  C11   C13  C12   118.44  3.000
 N3H  O32   C13  C12   121.86  3.000
 N3H  N25   C15  O27   118.82  3.000
 N3H  N25   C15  C12   116.35  3.000
 N3H  O27   C15  C12   124.83  3.000
 N3H  H17B  C17  H17A  107.68  3.000
 N3H  H17B  C17  H17   107.71  3.000
 N3H  H17A  C17  H17   107.66  3.000
 N3H  H17B  C17  C21   110.73  3.000
 N3H  H17A  C17  C21   111.25  3.000
 N3H  H17   C17  C21   111.64  3.000
 N3H  H21   C21  C16   108.50  3.000
 N3H  H21   C21  C19   108.21  3.000
 N3H  C16   C21  C19   111.98  3.000
 N3H  H21   C21  C17   108.10  3.000
 N3H  C16   C21  C17   110.18  3.000
 N3H  C19   C21  C17   109.76  3.000
 N3H  N26   S35  C18   105.98  3.000
 N3H  N26   S35  O30   107.30  3.000
 N3H  C18   S35  O30   108.35  3.000
 N3H  N26   S35  O31   105.34  3.000
 N3H  C18   S35  O31   109.08  3.000
 N3H  O30   S35  O31   119.93  3.000
 N3H  H18B  C18  H18A  109.72  3.000
 N3H  H18B  C18  H18   110.06  3.000
 N3H  H18A  C18  H18   110.60  3.000
 N3H  H18B  C18  S35   107.73  3.000
 N3H  H18A  C18  S35   109.57  3.000
 N3H  H18   C18  S35   109.10  3.000
 N3H  HN26  N26  S35   111.46  3.000
 N3H  HN26  N26  C8    114.69  3.000
 N3H  S35   N26  C8    120.08  3.000
 N3H  H3    C3   C2    119.56  3.000
 N3H  H3    C3   C8    119.79  3.000
 N3H  C2    C3   C8    120.63  3.000
 N3H  S34   C9   C7    116.96  3.000
 N3H  S34   C9   C5    120.04  3.000
 N3H  C7    C9   C5    122.83  3.000
 N3H  N24   S34  O29   107.92  3.000
 N3H  N24   S34  O28   109.95  3.000
 N3H  O29   S34  O28   118.27  3.000
 N3H  N24   S34  C9     97.47  3.000
 N3H  O29   S34  C9    112.25  3.000
 N3H  O28   S34  C9    108.96  3.000
 N3H  HN24  N24  C14   116.33  3.000
 N3H  HN24  N24  S34   119.65  3.000
 N3H  C14   N24  S34   120.92  3.000
 N3H  C12   C14  N22   120.43  3.000
 N3H  C12   C14  N24   116.40  3.000
 N3H  N22   C14  N24   123.12  3.000
 N3H  C14   N22  C7    120.71  3.000
 N3H  H2    C2   C3    120.24  3.000
 N3H  H2    C2   C7    118.39  3.000
 N3H  C3    C2   C7    121.33  3.000
 N3H  C14   C12  C15   119.53  3.000
 N3H  C14   C12  C13   122.27  3.000
 N3H  C15   C12  C13   118.19  3.000
 N3H  HO32  O32  C13   111.41  3.000
 N3H  N23   N25  C20   115.10  3.000
 N3H  N23   N25  C15   124.85  3.000
 N3H  C20   N25  C15   119.84  3.000
 N3H  H19A  C19  H19   106.85  3.000
 N3H  H19A  C19  C21   109.26  3.000
 N3H  H19   C19  C21   109.15  3.000
 N3H  H19A  C19  C20   108.31  3.000
 N3H  H19   C19  C20   109.79  3.000
 N3H  C21   C19  C20   113.28  3.000
 N3H  H16B  C16  H16A  107.74  3.000
 N3H  H16B  C16  H16   107.18  3.000
 N3H  H16A  C16  H16   107.65  3.000
 N3H  H16B  C16  C21   110.93  3.000
 N3H  H16A  C16  C21   110.43  3.000
 N3H  H16   C16  C21   112.69  3.000
 N3H  C11   N23  N25   120.23  3.000
 N3H  N23   C11  C13   121.74  3.000
 N3H  N23   C11  C10   116.92  3.000
 N3H  C13   C11  C10   121.31  3.000
 N3H  C10   S33  C6     91.80  3.000
 N3H  H1    C1   C6    123.43  3.000
 N3H  H1    C1   C4    123.98  3.000
 N3H  C6    C1   C4    112.60  3.000
 N3H  H20A  C20  H20   107.76  3.000
 N3H  H20A  C20  C19   112.05  3.000
 N3H  H20   C20  C19   110.82  3.000
 N3H  H20A  C20  N25   108.05  3.000
 N3H  H20   C20  N25   106.38  3.000
 N3H  C19   C20  N25   111.53  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
 N3H  CONST_01  C6    S33  C10  C4      0.00   0.0  0
 N3H  CONST_02  S33   C6   C1   C4      0.00   0.0  0
 N3H  CONST_03  C2    C3   C8   C5      0.00   0.0  0
 N3H  CONST_04  C2    C7   C9   C5      0.00   0.0  0
 N3H  CONST_05  C10   C4   C1   C6      0.00   0.0  0
 N3H  CONST_06  C8    C5   C9   C7      0.00   0.0  0
 N3H  CONST_07  C8    C3   C2   C7      0.00   0.0  0
 N3H  CONST_08  C1    C6   S33  C10     0.00   0.0  0
 N3H  CONST_09  C9    C5   C8   C3      0.00   0.0  0
 N3H  CONST_10  C9    C7   C2   C3      0.00   0.0  0
 N3H  CONST_11  C1    C4   C10  S33     0.00   0.0  0
 N3H  CONST_12  C11   C10  S33  C6    180.00   0.0  0
 N3H  CONST_13  C1    C4   C10  C11   180.00   0.0  0
 N3H  CONST_14  N24   C14  N22  C7      0.00   0.0  0
 N3H  CONST_15  C12   C14  N22  C7    180.00   0.0  0
 N3H  CONST_18  N23   N25  C15  C12     0.00   0.0  0
 N3H  CONST_19  C9    C5   C8   N26   180.00   0.0  0
 N3H  CONST_20  C2    C3   C8   N26   180.00   0.0  0
 N3H  CONST_21  C12   C15  N25  C20   180.00   0.0  0
 N3H  CONST_22  N23   N25  C15  O27   180.00   0.0  0
 N3H  CONST_23  H6    C6   C1   C4    180.00   0.0  0
 N3H  CONST_24  H3    C3   C8   C5    180.00   0.0  0
 N3H  CONST_25  H4    C4   C1   C6    180.00   0.0  0
 N3H  CONST_26  H5    C5   C9   C7    180.00   0.0  0
 N3H  CONST_27  H2    C2   C3   C8    180.00   0.0  0
 N3H  CONST_28  H1    C1   C4   C10   180.00   0.0  0
 N3H  CONST_29  HN24  N24  C14  N22   180.00   0.0  0
 N3H  CONST_32  O27   C15  N25  C20     0.00   0.0  0
 N3H  Var_01    C13   C11  C10  C4    121.80  30.0  2
 N3H  Var_02    N24   C14  C12  C13  -166.86  30.0  2
 N3H  Var_03    O28   S34  C9   C5    -93.54  30.0  1
 N3H  Var_04    C14   N24  S34  O28   -69.78  30.0  1
 N3H  Var_05    C19   C20  N25  C15    86.81  30.0  1
 N3H  Var_06    O31   S35  N26  C8    179.68  30.0  1
 N3H  Var_07    N25   C20  C19  C21   179.78  30.0  1
 N3H  Var_08    C20   C19  C21  C17  -171.73  30.0  3
 N3H  Var_09    H16   C16  C21  C17   175.73  30.0  3
 N3H  Var_10    H18   C18  S35  O31    50.88  30.0  3
 N3H  Var_11    H17   C17  C21  C19    57.60  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
 N3H  plan-1  C4    0.020
 N3H  plan-1  C6    0.020
 N3H  plan-1  C10   0.020
 N3H  plan-1  C11   0.020
 N3H  plan-1  S33   0.020
 N3H  plan-1  C1    0.020
 N3H  plan-1  H4    0.020
 N3H  plan-1  H6    0.020
 N3H  plan-1  H1    0.020
 N3H  plan-2  C10   0.020
 N3H  plan-2  C13   0.020
 N3H  plan-2  C15   0.020
 N3H  plan-2  C14   0.020
 N3H  plan-2  C12   0.020
 N3H  plan-2  O32   0.020
 N3H  plan-2  O27   0.020
 N3H  plan-2  N25   0.020
 N3H  plan-2  N23   0.020
 N3H  plan-2  C11   0.020
 N3H  plan-2  C20   0.020
 N3H  plan-3  C8    0.020
 N3H  plan-3  S35   0.020
 N3H  plan-3  N26   0.020
 N3H  plan-3  HN26  0.020
 N3H  plan-4  C5    0.020
 N3H  plan-4  C7    0.020
 N3H  plan-4  C8    0.020
 N3H  plan-4  N26   0.020
 N3H  plan-4  C3    0.020
 N3H  plan-4  C9    0.020
 N3H  plan-4  S34   0.020
 N3H  plan-4  N24   0.020
 N3H  plan-4  C14   0.020
 N3H  plan-4  N22   0.020
 N3H  plan-4  C2    0.020
 N3H  plan-4  C12   0.020
 N3H  plan-4  H5    0.020
 N3H  plan-4  H3    0.020
 N3H  plan-4  HN24  0.020
 N3H  plan-4  H2    0.020

