# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 04:18:38 2020
#   Inital geometry file: a 135 line input string
#   Ligand name: (3R)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)[S](=O)(=O)c2cc3c(C[C@@H](N[S]3(=O)=O)C4CCCC4)cc2C
#
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
 NS7  NS7  '(3R)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide'  ligand  57  28  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_NS7
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
 NS7  C2    C  CH2   0  -0.430  -6.3097   0.1960  -0.5284
 NS7  C3    C  CH2   0  -0.445  -7.5168  -0.2559   0.3140
 NS7  C4    C  CH2   0  -0.446  -7.2434  -1.7245   0.6314
 NS7  C5    C  CH2   0  -0.444  -5.7326  -1.7573   0.8316
 NS7  C1    C  CH1   0  -0.234  -5.2009  -0.8590  -0.2937
 NS7  C6    C  CH1   0  -0.151  -3.8482  -0.2414   0.0252
 NS7  C9    C  CH2   0  -0.494  -2.7698  -1.2824   0.3059
 NS7  N1    N  NC1   0  -0.709  -3.4404   0.6251  -1.0903
 NS7  S1    S  S     0   1.379  -2.1721   1.6123  -0.7638
 NS7  O1    O  OS    0  -0.656  -2.5980   2.5883   0.2245
 NS7  O2    O  OS    0  -0.651  -1.6285   2.0843  -2.0256
 NS7  C7    C  CR6   0  -0.275  -1.0005   0.5391   0.0176
 NS7  C10   C  CR16  0  -0.214   0.2936   1.0083   0.1855
 NS7  C8    C  CR6   0   0.238  -1.3836  -0.7190   0.4720
 NS7  C13   C  CR16  0  -0.366  -0.4060  -1.4979   1.0874
 NS7  C12   C  CR6   0   0.210   0.9037  -1.0778   1.2716
 NS7  C14   C  CH3   0  -0.751   1.8743  -1.9974   1.9476
 NS7  C11   C  CR6   0  -0.280   1.2327   0.2062   0.8055
 NS7  S2    S  S     0   1.394   2.8604   0.8873   1.0216
 NS7  O3    O  OS    0  -0.644   2.8372   2.2451   0.4905
 NS7  O4    O  OS    0  -0.650   3.2829   0.7076   2.4016
 NS7  N2    N  N     0  -0.595   3.7709  -0.1162   0.0797
 NS7  C15   C  CH2   0  -0.303   5.1468  -0.3913   0.4955
 NS7  C16   C  CH2   0  -0.284   5.6418  -1.6075  -0.2633
 NS7  N3    N  NT    0  -0.415   5.5409  -1.4048  -1.6926
 NS7  C19   C  CH3   0  -0.518   6.1123  -2.5070  -2.4330
 NS7  C17   C  CH2   0  -0.279   4.1660  -1.1591  -2.0696
 NS7  C18   C  CH2   0  -0.303   3.6299   0.0706  -1.3637
 NS7  H2    H  HCH2  0   0.233  -6.5627   0.2517  -1.5874
 NS7  H2A   H  HCH2  0   0.233  -5.9758   1.1944  -0.2398
 NS7  H3    H  HCH2  0   0.222  -7.5573   0.3155   1.2443
 NS7  H3A   H  HCH2  0   0.231  -8.4679  -0.1001  -0.1968
 NS7  H4    H  HCH2  0   0.232  -7.7973  -2.0879   1.4982
 NS7  H4A   H  HCH2  0   0.219  -7.5184  -2.3550  -0.2194
 NS7  H5    H  HCH2  0   0.223  -5.4812  -1.3282   1.8079
 NS7  H5A   H  HCH2  0   0.241  -5.3186  -2.7662   0.8025
 NS7  H1    H  HCH1  0   0.242  -5.0909  -1.4735  -1.1952
 NS7  H6    H  HCH1  0   0.281  -3.9701   0.4011   0.9032
 NS7  H9    H  HCH2  0   0.286  -3.0232  -1.8445   1.2057
 NS7  H9A   H  HCH2  0   0.279  -2.7464  -2.0107  -0.5133
 NS7  HN1   H  HNC1  0   0.411  -3.3049   0.1208  -1.9632
 NS7  H10   H  HCR6  0   0.305   0.5704   1.9893  -0.1775
 NS7  H13   H  HCR6  0   0.269  -0.6854  -2.4823   1.4436
 NS7  H14   H  HCH3  0   0.264   2.7706  -2.1449   1.3466
 NS7  H14A  H  HCH3  0   0.269   2.1903  -1.6019   2.9117
 NS7  H14B  H  HCH3  0   0.261   1.4169  -2.9693   2.1170
 NS7  H15   H  HCH2  0   0.245   5.8010   0.4649   0.2973
 NS7  H15A  H  HCH2  0   0.274   5.1740  -0.6032   1.5618
 NS7  H16   H  HCH2  0   0.252   6.6876  -1.7742   0.0047
 NS7  H16A  H  HCH2  0   0.204   5.0748  -2.4953   0.0671
 NS7  H19   H  HCH3  0   0.196   5.6054  -3.4658  -2.2452
 NS7  H19A  H  HCH3  0   0.236   6.0578  -2.3044  -3.5035
 NS7  H19B  H  HCH3  0   0.236   7.1635  -2.6274  -2.1679
 NS7  H17   H  HCH2  0   0.251   4.1118  -0.9852  -3.1463
 NS7  H17A  H  HCH2  0   0.203   3.5129  -2.0197  -1.8442
 NS7  H18   H  HCH2  0   0.269   2.5778   0.1952  -1.6246
 NS7  H18A  H  HCH2  0   0.248   4.1714   0.9613  -1.6984

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
 NS7  C2   C3    single    1.540  0.020  1.540
 NS7  C2   C1    single    1.548  0.020  1.548
 NS7  C2   H2    single    0.970  0.020  1.090
 NS7  C2   H2A   single    0.970  0.020  1.090
 NS7  C3   C4    single    1.527  0.020  1.527
 NS7  C3   H3    single    0.970  0.020  1.090
 NS7  C3   H3A   single    0.970  0.020  1.090
 NS7  C4   C5    single    1.524  0.020  1.524
 NS7  C4   H4    single    0.970  0.020  1.090
 NS7  C4   H4A   single    0.970  0.020  1.090
 NS7  C1   C5    single    1.535  0.020  1.535
 NS7  C5   H5    single    0.970  0.020  1.090
 NS7  C5   H5A   single    0.970  0.020  1.090
 NS7  C6   C1    single    1.521  0.020  1.521
 NS7  C1   H1    single    0.970  0.020  1.090
 NS7  N1   C6    single    1.470  0.020  1.470
 NS7  C9   C6    single    1.525  0.020  1.525
 NS7  C6   H6    single    0.970  0.020  1.090
 NS7  C8   C9    single    1.506  0.020  1.506
 NS7  C9   H9    single    0.970  0.020  1.090
 NS7  C9   H9A   single    0.970  0.020  1.090
 NS7  S1   N1    single    1.640  0.020  1.640
 NS7  N1   HN1   single    0.890  0.020  1.040
 NS7  O2   S1    double    1.453  0.020  1.453
 NS7  C7   S1    single    1.771  0.020  1.771
 NS7  S1   O1    double    1.453  0.020  1.453
 NS7  C10  C7    aromatic  1.387  0.020  1.387
 NS7  C7   C8    aromatic  1.391  0.020  1.391
 NS7  C11  C10   aromatic  1.382  0.020  1.382
 NS7  C10  H10   single    0.930  0.020  1.080
 NS7  C13  C8    aromatic  1.393  0.020  1.393
 NS7  C12  C13   aromatic  1.388  0.020  1.388
 NS7  C13  H13   single    0.930  0.020  1.080
 NS7  C11  C12   aromatic  1.405  0.020  1.405
 NS7  C14  C12   single    1.498  0.020  1.498
 NS7  C14  H14   single    0.970  0.020  1.090
 NS7  C14  H14A  single    0.970  0.020  1.090
 NS7  C14  H14B  single    0.970  0.020  1.090
 NS7  S2   C11   single    1.778  0.020  1.778
 NS7  O4   S2    double    1.454  0.020  1.454
 NS7  O3   S2    double    1.458  0.020  1.458
 NS7  S2   N2    single    1.650  0.020  1.650
 NS7  C15  N2    single    1.463  0.020  1.463
 NS7  N2   C18   single    1.462  0.020  1.462
 NS7  C15  C16   single    1.517  0.020  1.517
 NS7  C15  H15   single    0.970  0.020  1.090
 NS7  C15  H15A  single    0.970  0.020  1.090
 NS7  C16  N3    single    1.447  0.020  1.447
 NS7  C16  H16   single    0.970  0.020  1.090
 NS7  C16  H16A  single    0.970  0.020  1.090
 NS7  C19  N3    single    1.445  0.020  1.445
 NS7  N3   C17   single    1.447  0.020  1.447
 NS7  C19  H19   single    0.970  0.020  1.090
 NS7  C19  H19A  single    0.970  0.020  1.090
 NS7  C19  H19B  single    0.970  0.020  1.090
 NS7  C18  C17   single    1.516  0.020  1.516
 NS7  C17  H17   single    0.970  0.020  1.090
 NS7  C17  H17A  single    0.970  0.020  1.090
 NS7  C18  H18   single    0.970  0.020  1.090
 NS7  C18  H18A  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
 NS7  H2A   C2   H2    106.32  3.000
 NS7  H2A   C2   C1    111.35  3.000
 NS7  H2    C2   C1    110.38  3.000
 NS7  H2A   C2   C3    111.32  3.000
 NS7  H2    C2   C3    111.37  3.000
 NS7  C1    C2   C3    106.17  3.000
 NS7  H3A   C3   H3    106.96  3.000
 NS7  H3A   C3   C4    113.00  3.000
 NS7  H3    C3   C4    109.42  3.000
 NS7  H3A   C3   C2    112.68  3.000
 NS7  H3    C3   C2    109.96  3.000
 NS7  C4    C3   C2    104.81  3.000
 NS7  H4A   C4   H4    107.36  3.000
 NS7  H4A   C4   C5    109.81  3.000
 NS7  H4    C4   C5    113.06  3.000
 NS7  H4A   C4   C3    110.34  3.000
 NS7  H4    C4   C3    113.23  3.000
 NS7  C5    C4   C3    103.03  3.000
 NS7  H5A   C5   H5    107.39  3.000
 NS7  H5A   C5   C1    112.97  3.000
 NS7  H5    C5   C1    110.16  3.000
 NS7  H5A   C5   C4    113.11  3.000
 NS7  H5    C5   C4    109.63  3.000
 NS7  C1    C5   C4    103.56  3.000
 NS7  H1    C1   C6    108.10  3.000
 NS7  H1    C1   C5    108.03  3.000
 NS7  C6    C1   C5    113.08  3.000
 NS7  H1    C1   C2    109.22  3.000
 NS7  C6    C1   C2    113.08  3.000
 NS7  C5    C1   C2    105.18  3.000
 NS7  H6    C6   N1    107.07  3.000
 NS7  H6    C6   C9    109.37  3.000
 NS7  N1    C6   C9    110.23  3.000
 NS7  H6    C6   C1    107.91  3.000
 NS7  C9    C6   C1    112.98  3.000
 NS7  N1    C6   C1    109.08  3.000
 NS7  H9A   C9   H9    106.20  3.000
 NS7  H9A   C9   C8    108.15  3.000
 NS7  H9    C9   C8    108.40  3.000
 NS7  H9A   C9   C6    109.33  3.000
 NS7  H9    C9   C6    109.84  3.000
 NS7  C8    C9   C6    114.58  3.000
 NS7  HN1   N1   S1    111.48  3.000
 NS7  HN1   N1   C6    113.32  3.000
 NS7  S1    N1   C6    114.72  3.000
 NS7  C7    S1   O2    109.43  3.000
 NS7  C7    S1   O1    107.52  3.000
 NS7  O2    S1   O1    118.83  3.000
 NS7  O1    S1   N1    108.25  3.000
 NS7  C7    S1   N1    103.57  3.000
 NS7  O2    S1   N1    108.18  3.000
 NS7  C8    C7   C10   121.56  3.000
 NS7  C8    C7   S1    120.66  3.000
 NS7  C10   C7   S1    117.76  3.000
 NS7  H10   C10  C11   120.19  3.000
 NS7  H10   C10  C7    120.33  3.000
 NS7  C11   C10  C7    119.48  3.000
 NS7  C13   C8   C7    117.17  3.000
 NS7  C13   C8   C9    119.05  3.000
 NS7  C7    C8   C9    123.77  3.000
 NS7  H13   C13  C12   118.35  3.000
 NS7  H13   C13  C8    118.18  3.000
 NS7  C12   C13  C8    123.48  3.000
 NS7  C11   C12  C14   123.98  3.000
 NS7  C14   C12  C13   119.04  3.000
 NS7  C11   C12  C13   116.98  3.000
 NS7  H14B  C14  H14A  107.98  3.000
 NS7  H14B  C14  H14   108.12  3.000
 NS7  H14A  C14  H14   107.40  3.000
 NS7  H14B  C14  C12   110.26  3.000
 NS7  H14A  C14  C12   111.38  3.000
 NS7  H14   C14  C12   111.55  3.000
 NS7  S2    C11  C12   121.62  3.000
 NS7  S2    C11  C10   117.02  3.000
 NS7  C12   C11  C10   121.34  3.000
 NS7  N2    S2   O4    107.83  3.000
 NS7  N2    S2   O3    111.54  3.000
 NS7  O4    S2   O3    117.73  3.000
 NS7  N2    S2   C11   101.70  3.000
 NS7  O3    S2   C11   107.33  3.000
 NS7  O4    S2   C11   109.51  3.000
 NS7  C18   N2   C15   113.28  3.000
 NS7  C18   N2   S2    115.63  3.000
 NS7  C15   N2   S2    118.09  3.000
 NS7  H15A  C15  H15   108.34  3.000
 NS7  H15A  C15  C16   109.04  3.000
 NS7  H15   C15  C16   109.96  3.000
 NS7  H15A  C15  N2    109.80  3.000
 NS7  H15   C15  N2    111.29  3.000
 NS7  C16   C15  N2    108.39  3.000
 NS7  H16A  C16  H16   107.19  3.000
 NS7  H16A  C16  N3    111.87  3.000
 NS7  H16   C16  N3    109.30  3.000
 NS7  H16A  C16  C15   109.11  3.000
 NS7  H16   C16  C15   108.19  3.000
 NS7  N3    C16  C15   111.05  3.000
 NS7  C17   N3   C19   111.82  3.000
 NS7  C17   N3   C16   110.33  3.000
 NS7  C19   N3   C16   111.81  3.000
 NS7  H19B  C19  H19A  107.88  3.000
 NS7  H19B  C19  H19   107.83  3.000
 NS7  H19A  C19  H19   107.83  3.000
 NS7  H19B  C19  N3    109.91  3.000
 NS7  H19A  C19  N3    109.96  3.000
 NS7  H19   C19  N3    113.25  3.000
 NS7  H17A  C17  H17   107.23  3.000
 NS7  H17A  C17  C18   109.16  3.000
 NS7  H17   C17  C18   108.20  3.000
 NS7  H17A  C17  N3    112.13  3.000
 NS7  H17   C17  N3    109.34  3.000
 NS7  C18   C17  N3    110.64  3.000
 NS7  H18A  C18  H18   108.11  3.000
 NS7  H18A  C18  C17   110.05  3.000
 NS7  H18   C18  C17   108.80  3.000
 NS7  H18A  C18  N2    110.98  3.000
 NS7  H18   C18  N2    110.09  3.000
 NS7  C17   C18  N2    108.78  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
 NS7  CONST_01  C12  C11  C10  C7      0.00   0.0  0
 NS7  CONST_02  C12  C13  C8   C7      0.00   0.0  0
 NS7  CONST_03  C13  C8   C7   C10     0.00   0.0  0
 NS7  CONST_04  C13  C12  C11  C10     0.00   0.0  0
 NS7  CONST_05  C11  C10  C7   C8      0.00   0.0  0
 NS7  CONST_06  C11  C12  C13  C8      0.00   0.0  0
 NS7  CONST_07  S2   C11  C10  C7    180.00   0.0  0
 NS7  CONST_08  C14  C12  C11  C10   180.00   0.0  0
 NS7  CONST_09  C14  C12  C13  C8    180.00   0.0  0
 NS7  CONST_10  S2   C11  C12  C13   180.00   0.0  0
 NS7  CONST_11  H13  C13  C8   C9      0.00   0.0  0
 NS7  CONST_12  H10  C10  C7   S1      0.00   0.0  0
 NS7  Var_01    C5   C4   C3   C2     36.57  30.0  1
 NS7  Var_02    C1   C5   C4   C3    -41.80  30.0  1
 NS7  Var_03    C1   C2   C3   C4    -17.39  30.0  1
 NS7  Var_04    C7   S1   N1   C6     46.60  30.0  1
 NS7  Var_05    C7   C8   C9   C6    -19.21  30.0  1
 NS7  Var_06    C10  C7   S1   N1    167.61  30.0  1
 NS7  Var_07    N3   C16  C15  N2     56.73  30.0  1
 NS7  Var_08    N3   C17  C18  N2    -56.88  30.0  1
 NS7  Var_09    C17  C18  N2   C15    56.51  30.0  1
 NS7  Var_10    C17  N3   C16  C15   -59.76  30.0  1
 NS7  Var_11    C18  N2   C15  C16   -56.22  30.0  1
 NS7  Var_12    C18  C17  N3   C16    59.59  30.0  1
 NS7  Var_13    N2   S2   C11  C10  -115.80  30.0  2
 NS7  Var_14    C15  N2   S2   C11  -147.41  30.0  3
 NS7  Var_15    H14  C14  C12  C13   126.54  30.0  2
 NS7  Var_16    H19  C19  N3   C16    61.65  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 NS7  chir_01  C1  C2  C5  C6  positiv
 NS7  chir_02  C6  N1  C9  C1  positiv

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
 NS7  plan-1  C6   0.020
 NS7  plan-1  N1   0.020
 NS7  plan-1  S1   0.020
 NS7  plan-1  HN1  0.020
 NS7  plan-2  C9   0.020
 NS7  plan-2  S1   0.020
 NS7  plan-2  C7   0.020
 NS7  plan-2  C10  0.020
 NS7  plan-2  C8   0.020
 NS7  plan-2  C13  0.020
 NS7  plan-2  C12  0.020
 NS7  plan-2  C14  0.020
 NS7  plan-2  C11  0.020
 NS7  plan-2  S2   0.020
 NS7  plan-2  H10  0.020
 NS7  plan-2  H13  0.020

