# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 15:53:09 2020
#   Inital geometry file: a 158 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-1,4-benzothiazin-7-yl}methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CCN1N=C(C(=C(C2=Nc3ccc(N[S](C)(=O)=O)cc3[S](=O)(=O)C2)C1=O)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
 321  321  N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,4-benzothiazin-7-yl}methanesulfonamide  ligand  59  35  .  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_321
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
 321  O31   O  OS    0  -0.648   6.8069  -2.2531   0.4191
 321  S35   S  S     0   1.317   7.2544  -0.9127   0.0868
 321  O30   O  OS    0  -0.656   8.6012  -0.4941   0.4289
 321  C19   C  CH3   0  -0.794   6.9819  -0.6430  -1.6473
 321  N26   N  NC1   0  -0.825   6.2455   0.1594   0.8765
 321  C8    C  CR6   0   0.300   4.8449   0.0359   0.7659
 321  C3    C  CR16  0  -0.238   4.1807  -1.0357   1.3603
 321  C5    C  CR16  0  -0.303   4.1131   1.0091   0.0944
 321  C9    C  CR66  0  -0.213   2.7378   0.8944   0.0290
 321  S34   S  S     0   1.249   1.7834   2.1685  -0.7288
 321  O28   O  OS    0  -0.648   2.5394   2.7736  -1.8172
 321  O29   O  OS    0  -0.644   1.2442   3.0298   0.3147
 321  C11   C  C     0  -0.698   0.4729   1.1477  -1.3685
 321  C14   C  CR6   0   0.232  -0.0601   0.2543  -0.2777
 321  N24   N  N     0  -0.369   0.6679  -0.3463   0.5729
 321  C7    C  CR66  0   0.320   2.0501  -0.1798   0.6034
 321  C2    C  CR16  0  -0.310   2.8051  -1.1410   1.2715
 321  C13   C  CR6   0  -0.256  -1.5107  -0.0066  -0.2753
 321  C15   C  CR6   0   0.367  -2.4100   1.0007  -0.0870
 321  O32   O  OH1   0  -0.570  -1.9635   2.2280   0.1360
 321  C16   C  CR6   0   0.575  -1.9677  -1.3549  -0.5095
 321  O27   O  O     0  -0.469  -1.2429  -2.3223  -0.6789
 321  N25   N  NR6   0  -0.364  -3.3508  -1.4842  -0.5716
 321  C21   C  CH2   0  -0.288  -3.9463  -2.7987  -0.8068
 321  C20   C  CH2   0  -0.419  -4.1794  -3.5590   0.4916
 321  C22   C  CH1   0  -0.242  -4.9500  -4.8646   0.2889
 321  C18   C  CH3   0  -0.661  -4.1851  -5.8582  -0.5808
 321  C17   C  CH3   0  -0.650  -5.2848  -5.4870   1.6407
 321  N23   N  N     0  -0.183  -4.2132  -0.5177  -0.3601
 321  C12   C  CR6   0   0.113  -3.8098   0.6886  -0.1217
 321  C10   C  CR5   0  -0.279  -4.8360   1.7195   0.0495
 321  C4    C  CR15  0  -0.179  -5.8422   2.0345  -0.8175
 321  S33   S  S2    0   0.234  -4.9374   2.6792   1.4859
 321  C6    C  CR15  0  -0.452  -6.3131   3.5092   0.9015
 321  C1    C  CR15  0  -0.178  -6.6897   3.0606  -0.3273
 321  H19   H  HCH3  0   0.294   5.9409  -0.8487  -1.8875
 321  H19A  H  HCH3  0   0.300   7.2343   0.3859  -1.8930
 321  H19B  H  HCH3  0   0.314   7.6274  -1.3279  -2.1947
 321  HN26  H  HNC1  0   0.428   6.5934   1.1114   0.8148
 321  H3    H  HCR6  0   0.289   4.7368  -1.7788   1.9125
 321  H5    H  HCR6  0   0.300   4.6198   1.8429  -0.3756
 321  H11   H  H     0   0.352  -0.2813   1.7965  -1.8116
 321  H11A  H  H     0   0.361   0.9049   0.5303  -2.1632
 321  H2    H  HCR6  0   0.285   2.2919  -1.9706   1.7388
 321  HO32  H  HOH1  0   0.488  -2.6689   2.8901   0.1129
 321  H21   H  HCH2  0   0.265  -4.8893  -2.6232  -1.3230
 321  H21A  H  HCH2  0   0.265  -3.2924  -3.3450  -1.4818
 321  H20   H  HCH2  0   0.229  -3.2194  -3.7716   0.9729
 321  H20A  H  HCH2  0   0.236  -4.7422  -2.9147   1.1741
 321  H22   H  HCH1  0   0.220  -5.8937  -4.6221  -0.2141
 321  H18   H  HCH3  0   0.231  -4.7439  -6.7891  -0.6899
 321  H18A  H  HCH3  0   0.230  -3.9952  -5.4764  -1.5848
 321  H18B  H  HCH3  0   0.216  -3.2203  -6.1025  -0.1296
 321  H17   H  HCH3  0   0.226  -5.8507  -4.7972   2.2692
 321  H17A  H  HCH3  0   0.227  -5.8795  -6.3938   1.5197
 321  H17B  H  HCH3  0   0.215  -4.3748  -5.7602   2.1805
 321  H4    H  HCR5  0   0.276  -5.9607   1.5561  -1.7792
 321  H6    H  HCR5  0   0.308  -6.7728   4.2812   1.4990
 321  H1    H  HCR5  0   0.278  -7.5365   3.4546  -0.8699

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
 321  O31  S35   double    1.452  0.020  1.452
 321  S35  O30   double    1.451  0.020  1.451
 321  S35  C19   single    1.776  0.020  1.776
 321  S35  N26   single    1.671  0.020  1.671
 321  N26  C8    single    1.410  0.020  1.410
 321  C8   C3    aromatic  1.394  0.020  1.394
 321  C8   C5    aromatic  1.391  0.020  1.391
 321  C3   C2    aromatic  1.382  0.020  1.382
 321  C5   C9    aromatic  1.382  0.020  1.382
 321  C9   S34   single    1.763  0.020  1.763
 321  C9   C7    aromatic  1.399  0.020  1.399
 321  S34  O28   double    1.457  0.020  1.457
 321  S34  O29   double    1.457  0.020  1.457
 321  S34  C11   single    1.780  0.020  1.780
 321  C11  C14   single    1.507  0.020  1.507
 321  C14  N24   double    1.271  0.020  1.271
 321  C14  C13   single    1.474  0.020  1.474
 321  N24  C7    single    1.393  0.020  1.393
 321  C7   C2    aromatic  1.393  0.020  1.393
 321  C13  C15   double    1.363  0.020  1.363
 321  C13  C16   single    1.443  0.020  1.443
 321  C15  O32   single    1.325  0.020  1.325
 321  C15  C12   single    1.435  0.020  1.435
 321  C16  O27   double    1.221  0.020  1.221
 321  C16  N25   single    1.390  0.020  1.390
 321  N25  C21   single    1.462  0.020  1.462
 321  N25  N23   single    1.313  0.020  1.313
 321  C21  C20   single    1.523  0.020  1.523
 321  C20  C22   single    1.530  0.020  1.530
 321  C22  C18   single    1.526  0.020  1.526
 321  C22  C17   single    1.525  0.020  1.525
 321  N23  C12   double    1.294  0.020  1.294
 321  C12  C10   single    1.465  0.020  1.465
 321  C10  C4    aromatic  1.365  0.020  1.365
 321  C10  S33   aromatic  1.730  0.020  1.730
 321  C4   C1    aromatic  1.418  0.020  1.418
 321  S33  C6    aromatic  1.710  0.020  1.710
 321  C6   C1    aromatic  1.361  0.020  1.361
 321  C19  H19   single    0.970  0.020  1.090
 321  C19  H19A  single    0.970  0.020  1.090
 321  C19  H19B  single    0.970  0.020  1.090
 321  N26  HN26  single    0.890  0.020  1.040
 321  C3   H3    single    0.930  0.020  1.080
 321  C5   H5    single    0.930  0.020  1.080
 321  C11  H11   single    0.970  0.020  1.090
 321  C11  H11A  single    0.970  0.020  1.090
 321  C2   H2    single    0.930  0.020  1.080
 321  O32  HO32  single    0.850  0.020  0.980
 321  C21  H21   single    0.970  0.020  1.090
 321  C21  H21A  single    0.970  0.020  1.090
 321  C20  H20   single    0.970  0.020  1.090
 321  C20  H20A  single    0.970  0.020  1.090
 321  C22  H22   single    0.970  0.020  1.090
 321  C18  H18   single    0.970  0.020  1.090
 321  C18  H18A  single    0.970  0.020  1.090
 321  C18  H18B  single    0.970  0.020  1.090
 321  C17  H17   single    0.970  0.020  1.090
 321  C17  H17A  single    0.970  0.020  1.090
 321  C17  H17B  single    0.970  0.020  1.090
 321  C4   H4    single    0.930  0.020  1.080
 321  C6   H6    single    0.930  0.020  1.080
 321  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
 321  N26   S35  C19   105.75  3.000
 321  N26   S35  O30   105.30  3.000
 321  C19   S35  O30   109.20  3.000
 321  N26   S35  O31   107.35  3.000
 321  C19   S35  O31   108.44  3.000
 321  O30   S35  O31   119.90  3.000
 321  H19B  C19  H19A  110.11  3.000
 321  H19B  C19  H19   109.71  3.000
 321  H19A  C19  H19   110.55  3.000
 321  H19B  C19  S35   107.72  3.000
 321  H19A  C19  S35   109.19  3.000
 321  H19   C19  S35   109.49  3.000
 321  HN26  N26  C8    114.68  3.000
 321  HN26  N26  S35   111.47  3.000
 321  C8    N26  S35   120.43  3.000
 321  C5    C8   C3    119.55  3.000
 321  C5    C8   N26   119.95  3.000
 321  C3    C8   N26   120.47  3.000
 321  H3    C3   C2    119.53  3.000
 321  H3    C3   C8    120.11  3.000
 321  C2    C3   C8    120.35  3.000
 321  H5    C5   C9    120.60  3.000
 321  H5    C5   C8    120.15  3.000
 321  C9    C5   C8    119.25  3.000
 321  C7    C9   S34   117.73  3.000
 321  C7    C9   C5    122.25  3.000
 321  S34   C9   C5    119.95  3.000
 321  C11   S34  O29   108.91  3.000
 321  C11   S34  O28   110.60  3.000
 321  O29   S34  O28   118.80  3.000
 321  C11   S34  C9     97.97  3.000
 321  O29   S34  C9    108.65  3.000
 321  O28   S34  C9    109.90  3.000
 321  H11A  C11  H11   108.29  3.000
 321  H11A  C11  C14   109.30  3.000
 321  H11   C11  C14   113.75  3.000
 321  H11A  C11  S34   107.08  3.000
 321  H11   C11  S34   108.32  3.000
 321  C14   C11  S34   109.89  3.000
 321  C13   C14  N24   118.63  3.000
 321  C13   C14  C11   117.01  3.000
 321  N24   C14  C11   124.20  3.000
 321  C7    N24  C14   121.80  3.000
 321  C2    C7   N24   117.78  3.000
 321  C2    C7   C9    117.41  3.000
 321  N24   C7   C9    124.80  3.000
 321  H2    C2   C7    118.64  3.000
 321  H2    C2   C3    120.18  3.000
 321  C7    C2   C3    121.17  3.000
 321  C16   C13  C15   120.26  3.000
 321  C16   C13  C14   118.48  3.000
 321  C15   C13  C14   121.24  3.000
 321  C12   C15  O32   122.30  3.000
 321  C12   C15  C13   118.66  3.000
 321  O32   C15  C13   119.04  3.000
 321  HO32  O32  C15   112.59  3.000
 321  N25   C16  O27   120.71  3.000
 321  N25   C16  C13   114.16  3.000
 321  O27   C16  C13   125.11  3.000
 321  N23   N25  C21   114.86  3.000
 321  N23   N25  C16   125.30  3.000
 321  C21   N25  C16   119.73  3.000
 321  H21A  C21  H21   107.91  3.000
 321  H21A  C21  C20   111.76  3.000
 321  H21   C21  C20   110.61  3.000
 321  H21A  C21  N25   107.86  3.000
 321  H21   C21  N25   106.50  3.000
 321  C20   C21  N25   111.97  3.000
 321  H20A  C20  H20   106.92  3.000
 321  H20A  C20  C22   109.03  3.000
 321  H20   C20  C22   109.53  3.000
 321  H20A  C20  C21   108.46  3.000
 321  H20   C20  C21   109.73  3.000
 321  C22   C20  C21   112.98  3.000
 321  H22   C22  C17   107.93  3.000
 321  H22   C22  C18   108.30  3.000
 321  C17   C22  C18   110.45  3.000
 321  H22   C22  C20   107.80  3.000
 321  C17   C22  C20   109.96  3.000
 321  C18   C22  C20   112.26  3.000
 321  H18B  C18  H18A  107.73  3.000
 321  H18B  C18  H18   107.61  3.000
 321  H18A  C18  H18   107.20  3.000
 321  H18B  C18  C22   110.66  3.000
 321  H18A  C18  C22   112.58  3.000
 321  H18   C18  C22   110.84  3.000
 321  H17B  C17  H17A  107.51  3.000
 321  H17B  C17  H17   107.78  3.000
 321  H17A  C17  H17   107.85  3.000
 321  H17B  C17  C22   110.91  3.000
 321  H17A  C17  C22   111.13  3.000
 321  H17   C17  C22   111.49  3.000
 321  C12   N23  N25   120.75  3.000
 321  C10   C12  N23   117.34  3.000
 321  C10   C12  C15   121.85  3.000
 321  N23   C12  C15   120.76  3.000
 321  S33   C10  C4    110.86  3.000
 321  S33   C10  C12   121.90  3.000
 321  C4    C10  C12   127.20  3.000
 321  H4    C4   C1    124.22  3.000
 321  H4    C4   C10   122.95  3.000
 321  C1    C4   C10   112.82  3.000
 321  C6    S33  C10    91.87  3.000
 321  H6    C6   C1    128.15  3.000
 321  H6    C6   S33   120.06  3.000
 321  C1    C6   S33   111.79  3.000
 321  H1    C1   C6    123.38  3.000
 321  H1    C1   C4    123.97  3.000
 321  C6    C1   C4    112.65  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
 321  CONST_01  C7   C2   C3   C8      0.00   0.0  0
 321  CONST_02  C7   C9   C5   C8      0.00   0.0  0
 321  CONST_03  C9   C5   C8   C3      0.00   0.0  0
 321  CONST_04  C9   C7   C2   C3      0.00   0.0  0
 321  CONST_05  C2   C3   C8   C5      0.00   0.0  0
 321  CONST_06  C2   C7   C9   C5      0.00   0.0  0
 321  CONST_07  C6   C1   C4   C10     0.00   0.0  0
 321  CONST_08  C1   C6   S33  C10     0.00   0.0  0
 321  CONST_09  C6   S33  C10  C4      0.00   0.0  0
 321  CONST_10  S33  C6   C1   C4      0.00   0.0  0
 321  CONST_11  C1   C4   C10  S33     0.00   0.0  0
 321  CONST_12  C1   C4   C10  C12   180.00   0.0  0
 321  CONST_13  C6   S33  C10  C12   180.00   0.0  0
 321  CONST_14  N23  N25  C16  C13     0.00   0.0  0
 321  CONST_15  C2   C3   C8   N26   180.00   0.0  0
 321  CONST_16  C9   C5   C8   N26   180.00   0.0  0
 321  CONST_17  C21  N25  C16  C13   180.00   0.0  0
 321  CONST_18  N23  N25  C16  O27   180.00   0.0  0
 321  CONST_19  H2   C2   C3   C8    180.00   0.0  0
 321  CONST_20  H5   C5   C8   C3    180.00   0.0  0
 321  CONST_21  H3   C3   C8   C5    180.00   0.0  0
 321  CONST_22  H4   C4   C10  C12     0.00   0.0  0
 321  CONST_23  H1   C1   C4   C10   180.00   0.0  0
 321  CONST_24  H6   C6   S33  C10   180.00   0.0  0
 321  CONST_27  C21  N25  C16  O27     0.00   0.0  0
 321  Var_01    C11  S34  C9   C5    148.07  30.0  1
 321  Var_02    C14  C11  S34  C9     50.28  30.0  1
 321  Var_03    N24  C14  C11  S34   -41.50  30.0  1
 321  Var_04    C15  C13  C14  C11   -63.47  30.0  2
 321  Var_05    C2   C7   N24  C14  -161.31  30.0  1
 321  Var_06    C4   C10  C12  C15   122.69  30.0  2
 321  Var_07    C20  C21  N25  C16    88.23  30.0  3
 321  Var_08    C8   N26  S35  O31   -50.81  30.0  3
 321  Var_09    C22  C20  C21  N25   173.24  30.0  3
 321  Var_10    C18  C22  C20  C21    63.10  30.0  3
 321  Var_11    H19  C19  S35  O31    54.08  30.0  3
 321  Var_12    H18  C18  C22  C20   178.60  30.0  3
 321  Var_13    H17  C17  C22  C20    56.74  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
 321  plan-1  C12   0.020
 321  plan-1  C10   0.020
 321  plan-1  C4    0.020
 321  plan-1  S33   0.020
 321  plan-1  C6    0.020
 321  plan-1  C1    0.020
 321  plan-1  H4    0.020
 321  plan-1  H6    0.020
 321  plan-1  H1    0.020
 321  plan-2  C14   0.020
 321  plan-2  C13   0.020
 321  plan-2  C15   0.020
 321  plan-2  O32   0.020
 321  plan-2  C16   0.020
 321  plan-2  O27   0.020
 321  plan-2  N25   0.020
 321  plan-2  C21   0.020
 321  plan-2  N23   0.020
 321  plan-2  C12   0.020
 321  plan-2  C10   0.020
 321  plan-3  N26   0.020
 321  plan-3  C8    0.020
 321  plan-3  C3    0.020
 321  plan-3  C5    0.020
 321  plan-3  C9    0.020
 321  plan-3  S34   0.020
 321  plan-3  N24   0.020
 321  plan-3  C7    0.020
 321  plan-3  C2    0.020
 321  plan-3  H3    0.020
 321  plan-3  H5    0.020
 321  plan-3  H2    0.020
 321  plan-4  S35   0.020
 321  plan-4  N26   0.020
 321  plan-4  C8    0.020
 321  plan-4  HN26  0.020

