# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 20:29:34 2022
#   Inital geometry file: a 162 line input string
#   Ligand name: N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-pyrrolidin-1-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(N2CCCC2)C(=C(C1=O)C3=Nc4ccc(N[S](C)(=O)=O)cc4[S](=O)(=O)N3)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
 N35  N35  N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-pyrrolidin-1-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide  ligand  63  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_N35
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
 N35  C4    C  CR66  0   0.419  -2.0956   0.7309   0.6980
 N35  C5    C  CR6   0   0.277  -4.8657   0.4059   0.3460
 N35  C6    C  CR66  0  -0.287  -2.7168  -0.5137   0.8428
 N35  C7    C  CR6   0  -0.349   1.5256   0.2091   0.7100
 N35  C8    C  CR6   0   0.360   1.9646   1.5190   0.6924
 N35  C10   C  CR6   0   0.431   3.3962   1.7555   0.6424
 N35  C13   C  CH2   0  -0.477   5.5304   4.6887   0.6686
 N35  C15   C  CH2   0  -0.262   5.3441   3.1876   0.8111
 N35  C17   C  CH3   0  -0.650   6.8888  -3.0440  -2.1688
 N35  C21   C  CH1   0  -0.242   6.3995  -2.8899  -0.7320
 N35  O32   O  OS    0  -0.651  -6.3519   1.5387  -1.9850
 N35  S35   S  S     0   1.317  -6.9141   0.3578  -1.3543
 N35  O31   O  OS    0  -0.657  -8.3501   0.2412  -1.1780
 N35  C18   C  CH3   0  -0.795  -6.3191  -1.0731  -2.2225
 N35  N27   N  NC1   0  -0.822  -6.2622   0.2672   0.1798
 N35  C2    C  CR16  0  -0.227  -4.2743   1.6680   0.2401
 N35  C3    C  CR16  0  -0.278  -4.0793  -0.6924   0.6509
 N35  S34   S  S     0   1.394  -1.7483  -1.8512   1.4063
 N35  O29   O  OS    0  -0.622  -1.6681  -1.8037   2.8534
 N35  O30   O  OS    0  -0.629  -2.1290  -3.0996   0.7784
 N35  N24   N  NR16  0  -0.862  -0.2943  -1.3757   0.7507
 N35  C9    C  CR6   0   0.701   0.0957  -0.0720   0.7703
 N35  N22   N  N     0  -0.663  -0.7363   0.9253   0.7899
 N35  C1    C  CR16  0  -0.329  -2.9151   1.8243   0.4004
 N35  C11   C  CR6   0   0.633   2.4841  -0.8742   0.7118
 N35  O28   O  O     0  -0.545   2.1673  -2.0768   0.6940
 N35  N26   N  NR6   0  -0.356   3.7843  -0.4999   0.7523
 N35  C19   C  CH2   0  -0.418   5.2732  -1.8567  -0.6751
 N35  C16   C  CH3   0  -0.660   5.9643  -4.2433  -0.1753
 N35  N23   N  N     0  -0.286   4.2248   0.7594   0.6751
 N35  O33   O  OH1   0  -0.578   1.1731   2.5494   0.7487
 N35  N25   N  NR5   0  -0.513   3.9056   3.0168   0.6472
 N35  C14   C  CH2   0  -0.261   3.3041   4.1688  -0.0412
 N35  C12   C  CH2   0  -0.478   4.5060   5.0384  -0.4035
 N35  H13   H  HCH2  0   0.237   5.2914   5.1942   1.6070
 N35  H13A  H  HCH2  0   0.249   6.5511   4.9508   0.3939
 N35  H15   H  HCH2  0   0.225   5.9031   2.6509   0.0354
 N35  H15A  H  HCH2  0   0.246   5.6705   2.7960   1.7764
 N35  H17   H  HCH3  0   0.226   7.2323  -2.0936  -2.5807
 N35  H17A  H  HCH3  0   0.227   7.7174  -3.7514  -2.2318
 N35  H17B  H  HCH3  0   0.214   6.0872  -3.4147  -2.8126
 N35  H20   H  HCH2  0   0.261   5.6764  -1.0866   1.3056
 N35  H20A  H  HCH2  0   0.262   4.4862  -2.3786   1.2819
 N35  H21   H  HCH1  0   0.219   7.2348  -2.5180  -0.1263
 N35  H18   H  HCH3  0   0.293  -5.2312  -1.0660  -2.2325
 N35  H18A  H  HCH3  0   0.300  -6.6895  -1.9699  -1.7317
 N35  H18B  H  HCH3  0   0.313  -6.6944  -1.0232  -3.2434
 N35  HN27  H  HNC1  0   0.427  -6.6854  -0.4765   0.7266
 N35  H2    H  HCR6  0   0.287  -4.8893   2.5329   0.0386
 N35  H3    H  HCR6  0   0.303  -4.5253  -1.6746   0.7489
 N35  HN24  H  HNR6  0   0.473   0.5013  -2.0507   0.7321
 N35  H1    H  HCR6  0   0.287  -2.4645   2.8027   0.2977
 N35  H19   H  HCH2  0   0.226   4.4112  -2.2332  -1.2358
 N35  H19A  H  HCH2  0   0.234   5.6002  -0.9397  -1.1740
 N35  H16   H  HCH3  0   0.229   5.6749  -4.1913   0.8747
 N35  H16A  H  HCH3  0   0.216   5.1098  -4.6300  -0.7360
 N35  H16B  H  HCH3  0   0.230   6.7702  -4.9740  -0.2531
 N35  HO33  H  HOH1  0   0.500   0.2215   2.1920   0.7746
 N35  H14   H  HCH2  0   0.243   2.7439   3.8694  -0.9274
 N35  H14A  H  HCH2  0   0.237   2.6255   4.7073   0.6221
 N35  H12   H  HCH2  0   0.251   4.2460   6.0960  -0.4308
 N35  H12A  H  HCH2  0   0.237   4.8885   4.7618  -1.3884
 N35  C20   C  CH2   0  -0.289   4.8429  -1.5048   0.7420

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
 N35  C4   C6    aromatic  1.399  0.020  1.399
 N35  C4   N22   single    1.376  0.020  1.376
 N35  C4   C1    aromatic  1.398  0.020  1.398
 N35  C5   N27   single    1.413  0.020  1.413
 N35  C5   C2    aromatic  1.398  0.020  1.398
 N35  C5   C3    aromatic  1.385  0.020  1.385
 N35  C6   C3    aromatic  1.388  0.020  1.388
 N35  C6   S34   single    1.745  0.020  1.745
 N35  C7   C8    double    1.382  0.020  1.382
 N35  C7   C9    single    1.459  0.020  1.459
 N35  C7   C11   single    1.446  0.020  1.446
 N35  C8   C10   single    1.452  0.020  1.452
 N35  C8   O33   single    1.301  0.020  1.301
 N35  C10  N23   double    1.296  0.020  1.296
 N35  C10  N25   single    1.360  0.020  1.360
 N35  C13  C15   single    1.519  0.020  1.519
 N35  C13  C12   single    1.524  0.020  1.524
 N35  C15  N25   single    1.458  0.020  1.458
 N35  C17  C21   single    1.526  0.020  1.526
 N35  C20  N26   single    1.460  0.020  1.460
 N35  C20  C19   single    1.522  0.020  1.522
 N35  C21  C19   single    1.529  0.020  1.529
 N35  C21  C16   single    1.527  0.020  1.527
 N35  O32  S35   double    1.452  0.020  1.452
 N35  S35  O31   double    1.451  0.020  1.451
 N35  S35  C18   single    1.776  0.020  1.776
 N35  S35  N27   single    1.669  0.020  1.669
 N35  C2   C1    aromatic  1.377  0.020  1.377
 N35  S34  O29   double    1.450  0.020  1.450
 N35  S34  O30   double    1.448  0.020  1.448
 N35  S34  N24   single    1.664  0.020  1.664
 N35  N24  C9    single    1.361  0.020  1.361
 N35  C9   N22   double    1.299  0.020  1.299
 N35  C11  O28   double    1.244  0.020  1.244
 N35  C11  N26   single    1.354  0.020  1.354
 N35  N26  N23   single    1.336  0.020  1.336
 N35  N25  C14   single    1.471  0.020  1.471
 N35  C14  C12   single    1.527  0.020  1.527
 N35  C13  H13   single    0.970  0.020  1.090
 N35  C13  H13A  single    0.970  0.020  1.090
 N35  C15  H15   single    0.970  0.020  1.090
 N35  C15  H15A  single    0.970  0.020  1.090
 N35  C17  H17   single    0.970  0.020  1.090
 N35  C17  H17A  single    0.970  0.020  1.090
 N35  C17  H17B  single    0.970  0.020  1.090
 N35  C20  H20   single    0.970  0.020  1.090
 N35  C20  H20A  single    0.970  0.020  1.090
 N35  C21  H21   single    0.970  0.020  1.090
 N35  C18  H18   single    0.970  0.020  1.090
 N35  C18  H18A  single    0.970  0.020  1.090
 N35  C18  H18B  single    0.970  0.020  1.090
 N35  N27  HN27  single    0.890  0.020  1.040
 N35  C2   H2    single    0.930  0.020  1.080
 N35  C3   H3    single    0.930  0.020  1.080
 N35  N24  HN24  single    0.890  0.020  1.040
 N35  C1   H1    single    0.930  0.020  1.080
 N35  C19  H19   single    0.970  0.020  1.090
 N35  C19  H19A  single    0.970  0.020  1.090
 N35  C16  H16   single    0.970  0.020  1.090
 N35  C16  H16A  single    0.970  0.020  1.090
 N35  C16  H16B  single    0.970  0.020  1.090
 N35  O33  HO33  single    0.850  0.020  0.980
 N35  C14  H14   single    0.970  0.020  1.090
 N35  C14  H14A  single    0.970  0.020  1.090
 N35  C12  H12   single    0.970  0.020  1.090
 N35  C12  H12A  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
 N35  C1    C4   N22   118.86  3.000
 N35  C1    C4   C6    117.22  3.000
 N35  N22   C4   C6    123.88  3.000
 N35  C3    C5   C2    119.51  3.000
 N35  C3    C5   N27   120.62  3.000
 N35  C2    C5   N27   119.85  3.000
 N35  S34   C6   C3    119.41  3.000
 N35  S34   C6   C4    117.97  3.000
 N35  C3    C6   C4    122.45  3.000
 N35  C11   C7   C9    120.35  3.000
 N35  C11   C7   C8    119.97  3.000
 N35  C9    C7   C8    119.65  3.000
 N35  O33   C8   C10   118.20  3.000
 N35  O33   C8   C7    123.86  3.000
 N35  C10   C8   C7    117.92  3.000
 N35  N25   C10  N23   118.24  3.000
 N35  N25   C10  C8    121.34  3.000
 N35  N23   C10  C8    120.29  3.000
 N35  H13A  C13  H13   108.08  3.000
 N35  H13A  C13  C12   113.42  3.000
 N35  H13   C13  C12   110.56  3.000
 N35  H13A  C13  C15   112.11  3.000
 N35  H13   C13  C15   110.48  3.000
 N35  C12   C13  C15   102.14  3.000
 N35  H15A  C15  H15   107.31  3.000
 N35  H15A  C15  N25   110.64  3.000
 N35  H15   C15  N25   111.48  3.000
 N35  H15A  C15  C13   113.62  3.000
 N35  H15   C15  C13   110.77  3.000
 N35  N25   C15  C13   103.07  3.000
 N35  H17B  C17  H17A  107.64  3.000
 N35  H17B  C17  H17   107.69  3.000
 N35  H17A  C17  H17   107.68  3.000
 N35  H17B  C17  C21   110.72  3.000
 N35  H17A  C17  C21   111.31  3.000
 N35  H17   C17  C21   111.62  3.000
 N35  H21   C21  C16   108.44  3.000
 N35  H21   C21  C19   108.13  3.000
 N35  C16   C21  C19   112.04  3.000
 N35  H21   C21  C17   108.06  3.000
 N35  C16   C21  C17   110.20  3.000
 N35  C19   C21  C17   109.84  3.000
 N35  N27   S35  C18   105.94  3.000
 N35  N27   S35  O31   105.69  3.000
 N35  C18   S35  O31   109.03  3.000
 N35  N27   S35  O32   106.98  3.000
 N35  C18   S35  O32   108.25  3.000
 N35  O31   S35  O32   120.07  3.000
 N35  H18B  C18  H18A  110.10  3.000
 N35  H18B  C18  H18   109.62  3.000
 N35  H18A  C18  H18   110.50  3.000
 N35  H18B  C18  S35   107.81  3.000
 N35  H18A  C18  S35   109.24  3.000
 N35  H18   C18  S35   109.52  3.000
 N35  HN27  N27  S35   111.83  3.000
 N35  HN27  N27  C5    114.86  3.000
 N35  S35   N27  C5    119.26  3.000
 N35  H2    C2   C1    119.51  3.000
 N35  H2    C2   C5    119.75  3.000
 N35  C1    C2   C5    120.74  3.000
 N35  H3    C3   C6    120.57  3.000
 N35  H3    C3   C5    120.35  3.000
 N35  C6    C3   C5    119.08  3.000
 N35  N24   S34  O30   107.77  3.000
 N35  N24   S34  O29   109.60  3.000
 N35  O30   S34  O29   118.38  3.000
 N35  N24   S34  C6     97.97  3.000
 N35  O30   S34  C6    112.01  3.000
 N35  O29   S34  C6    109.14  3.000
 N35  HN24  N24  C9    113.67  3.000
 N35  HN24  N24  S34   119.23  3.000
 N35  C9    N24  S34   121.22  3.000
 N35  N22   C9   N24   123.52  3.000
 N35  N22   C9   C7    118.73  3.000
 N35  N24   C9   C7    117.71  3.000
 N35  C9    N22  C4    121.55  3.000
 N35  H1    C1   C2    120.17  3.000
 N35  H1    C1   C4    118.88  3.000
 N35  C2    C1   C4    120.95  3.000
 N35  N26   C11  O28   120.83  3.000
 N35  N26   C11  C7    115.43  3.000
 N35  O28   C11  C7    123.74  3.000
 N35  N23   N26  C11   125.13  3.000
 N35  N23   N26  C20   114.16  3.000
 N35  C11   N26  C20   120.40  3.000
 N35  H19A  C19  H19   106.86  3.000
 N35  H19A  C19  C21   109.22  3.000
 N35  H19   C19  C21   109.17  3.000
 N35  H19A  C19  C20   108.37  3.000
 N35  H19   C19  C20   109.49  3.000
 N35  C21   C19  C20   113.51  3.000
 N35  H16B  C16  H16A  107.70  3.000
 N35  H16B  C16  H16   107.26  3.000
 N35  H16A  C16  H16   107.67  3.000
 N35  H16B  C16  C21   110.93  3.000
 N35  H16A  C16  C21   110.46  3.000
 N35  H16   C16  C21   112.61  3.000
 N35  N26   N23  C10   120.99  3.000
 N35  HO33  O33  C8    106.99  3.000
 N35  C14   N25  C15   111.38  3.000
 N35  C14   N25  C10   124.86  3.000
 N35  C15   N25  C10   118.58  3.000
 N35  H14A  C14  H14   108.06  3.000
 N35  H14A  C14  C12   110.65  3.000
 N35  H14   C14  C12   111.58  3.000
 N35  H14A  C14  N25   110.88  3.000
 N35  H14   C14  N25   112.06  3.000
 N35  C12   C14  N25   103.61  3.000
 N35  H12A  C12  H12   107.87  3.000
 N35  H12A  C12  C14   110.21  3.000
 N35  H12   C12  C14   111.77  3.000
 N35  H12A  C12  C13   109.94  3.000
 N35  H12   C12  C13   113.63  3.000
 N35  C14   C12  C13   103.38  3.000
 N35  H20A  C20  H20   107.61  3.000
 N35  H20A  C20  C19   111.67  3.000
 N35  H20   C20  C19   110.73  3.000
 N35  H20A  C20  N26   108.17  3.000
 N35  H20   C20  N26   106.67  3.000
 N35  C19   C20  N26   111.76  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
 N35  CONST_01  C5    C3   C6   C4      0.00   0.0  0
 N35  CONST_02  C5    C2   C1   C4      0.00   0.0  0
 N35  CONST_03  C2    C1   C4   C6      0.00   0.0  0
 N35  CONST_04  C2    C5   C3   C6      0.00   0.0  0
 N35  CONST_05  C1    C2   C5   C3      0.00   0.0  0
 N35  CONST_06  C1    C4   C6   C3      0.00   0.0  0
 N35  CONST_07  C7    C9   N22  C4    180.00   0.0  0
 N35  CONST_08  N24   C9   N22  C4      0.00   0.0  0
 N35  CONST_10  N23   N26  C11  C7      0.00   0.0  0
 N35  CONST_11  N26   N23  C10  C8      0.00   0.0  0
 N35  CONST_12  C15   N25  C10  C8    180.00   0.0  0
 N35  CONST_14  N23   C10  N25  C15     0.00   0.0  0
 N35  CONST_16  N25   C10  N23  N26   180.00   0.0  0
 N35  CONST_18  N27   C5   C3   C6    180.00   0.0  0
 N35  CONST_19  C1    C2   C5   N27   180.00   0.0  0
 N35  CONST_20  C20   N26  C11  C7    180.00   0.0  0
 N35  CONST_21  N23   N26  C11  O28   180.00   0.0  0
 N35  CONST_22  H3    C3   C6   C4    180.00   0.0  0
 N35  CONST_23  H2    C2   C1   C4    180.00   0.0  0
 N35  CONST_24  H1    C1   C2   C5    180.00   0.0  0
 N35  CONST_25  HN24  N24  C9   C7      0.00   0.0  0
 N35  CONST_28  O28   C11  N26  C20     0.00   0.0  0
 N35  Var_01    N24   C9   C7   C8    178.33  30.0  2
 N35  Var_02    C13   C15  N25  C10   176.23  30.0  1
 N35  Var_03    C12   C14  N25  C10  -149.54  30.0  1
 N35  Var_04    N25   C14  C12  C13   -27.51  30.0  1
 N35  Var_05    C14   C12  C13  C15    39.86  30.0  1
 N35  Var_06    C12   C13  C15  N25   -36.72  30.0  1
 N35  Var_07    O29   S34  C6   C4     82.82  30.0  1
 N35  Var_08    C9    N24  S34  O29   -73.01  30.0  1
 N35  Var_09    C19   C20  N26  C11    89.43  30.0  1
 N35  Var_10    O32   S35  N27  C5    -48.40  30.0  1
 N35  Var_11    N26   C20  C19  C21   178.99  30.0  1
 N35  Var_12    C20   C19  C21  C17  -172.59  30.0  3
 N35  Var_13    H16   C16  C21  C17   175.83  30.0  3
 N35  Var_14    H18   C18  S35  O32    55.96  30.0  3
 N35  Var_15    H17   C17  C21  C19    57.68  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
 N35  plan-1  C7    0.020
 N35  plan-1  C8    0.020
 N35  plan-1  C10   0.020
 N35  plan-1  C15   0.020
 N35  plan-1  C9    0.020
 N35  plan-1  C11   0.020
 N35  plan-1  O28   0.020
 N35  plan-1  N26   0.020
 N35  plan-1  N23   0.020
 N35  plan-1  O33   0.020
 N35  plan-1  N25   0.020
 N35  plan-1  C14   0.020
 N35  plan-1  C20   0.020
 N35  plan-2  C5    0.020
 N35  plan-2  S35   0.020
 N35  plan-2  N27   0.020
 N35  plan-2  HN27  0.020
 N35  plan-3  C4    0.020
 N35  plan-3  C5    0.020
 N35  plan-3  C6    0.020
 N35  plan-3  C7    0.020
 N35  plan-3  N27   0.020
 N35  plan-3  C2    0.020
 N35  plan-3  C3    0.020
 N35  plan-3  S34   0.020
 N35  plan-3  N24   0.020
 N35  plan-3  C9    0.020
 N35  plan-3  N22   0.020
 N35  plan-3  C1    0.020
 N35  plan-3  H2    0.020
 N35  plan-3  H3    0.020
 N35  plan-3  HN24  0.020
 N35  plan-3  H1    0.020

