# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 10:07:52 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: 5-[(2~{R})-2-methylpiperazin-1-yl]sulfonylisoquinoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1CNCCN1[S](=O)(=O)c2cccc3cnccc23
#
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
 6TY  6TY  5-[(2~{R})-2-methylpiperazin-1-yl]sulfonylisoquinoline  ligand  37  20  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6TY
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
 6TY  C2   C  CH2   0  -0.289  -3.3959   0.0367  -1.4249
 6TY  C5   C  CR6   0  -0.262   0.9106   0.8631   0.4677
 6TY  N    N  NH1   0  -0.578  -3.6440  -1.3798  -1.2930
 6TY  C8   C  CR16  0  -0.281   3.2559   1.2373  -1.0097
 6TY  C9   C  CR66  0  -0.018   2.8771  -0.0619  -0.6123
 6TY  C10  C  CR66  0   0.290   1.7053  -0.2776   0.1568
 6TY  C11  C  CR16  0  -0.413   1.4586  -1.6119   0.5525
 6TY  C12  C  CR16  0  -0.066   2.3107  -2.6043   0.1543
 6TY  C13  C  CR16  0  -0.074   3.6711  -1.1794  -0.9620
 6TY  C    C  CH3   0  -0.686  -1.9827   2.0391  -1.1639
 6TY  O    O  OS    0  -0.650  -0.4320  -0.1367   2.5047
 6TY  O1   O  OS    0  -0.638  -1.0763   2.0978   1.6248
 6TY  N1   N  N     0  -0.585  -1.7537   0.0197   0.3762
 6TY  C4   C  CH2   0  -0.327  -1.9052  -1.4396   0.4636
 6TY  C3   C  CH2   0  -0.312  -3.3131  -1.8259   0.0433
 6TY  C1   C  CH1   0  -0.087  -2.0034   0.5275  -0.9942
 6TY  N2   N  N     0  -0.402   3.4066  -2.4051  -0.6070
 6TY  C7   C  CR16  0  -0.252   2.4977   2.3126  -0.6477
 6TY  C6   C  CR16  0  -0.245   1.3176   2.1183   0.0921
 6TY  H1   H  HCH2  0   0.249  -3.5436   0.3285  -2.4660
 6TY  H2   H  HCH2  0   0.227  -4.1392   0.5770  -0.8287
 6TY  H3   H  HNH1  0   0.347  -3.0832  -1.8875  -1.9676
 6TY  H5   H  HCR6  0   0.277   4.1583   1.3683  -1.5938
 6TY  H6   H  HCR6  0   0.284   0.6268  -1.8747   1.1847
 6TY  H7   H  HCR6  0   0.276   2.1208  -3.6267   0.4571
 6TY  H8   H  HCR6  0   0.277   4.5597  -1.0138  -1.5644
 6TY  H9   H  HCH3  0   0.246  -1.0018   2.4862  -1.0357
 6TY  H10  H  HCH3  0   0.245  -2.2929   2.2548  -2.1866
 6TY  H11  H  HCH3  0   0.239  -2.6828   2.5294  -0.4895
 6TY  H12  H  HCH2  0   0.235  -1.1850  -1.9462  -0.1903
 6TY  H13  H  HCH2  0   0.278  -1.7321  -1.7718   1.4838
 6TY  H14  H  HCH2  0   0.233  -4.0298  -1.3938   0.7478
 6TY  H15  H  HCH2  0   0.252  -3.4099  -2.9110   0.1029
 6TY  H16  H  HCH1  0   0.239  -1.2517   0.0842  -1.6631
 6TY  H17  H  HCR6  0   0.282   2.7873   3.3159  -0.9259
 6TY  H18  H  HCR6  0   0.302   0.7308   2.9857   0.3599
 6TY  S    S  S     0   1.386  -0.6342   0.7395   1.3596

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
 6TY  C4   C3   single    1.519  0.020  1.519
 6TY  C4   N1   single    1.470  0.020  1.470
 6TY  C3   N    single    1.447  0.020  1.447
 6TY  O1   S    double    1.453  0.020  1.453
 6TY  N    C2   single    1.444  0.020  1.444
 6TY  N1   S    single    1.655  0.020  1.655
 6TY  N1   C1   single    1.483  0.020  1.483
 6TY  S    O    double    1.456  0.020  1.456
 6TY  S    C5   single    1.788  0.020  1.788
 6TY  C    C1   single    1.521  0.020  1.521
 6TY  C1   C2   single    1.538  0.020  1.538
 6TY  C6   C5   aromatic  1.372  0.020  1.372
 6TY  C6   C7   aromatic  1.406  0.020  1.406
 6TY  C5   C10  aromatic  1.425  0.020  1.425
 6TY  C7   C8   aromatic  1.365  0.020  1.365
 6TY  C10  C11  aromatic  1.413  0.020  1.413
 6TY  C10  C9   aromatic  1.418  0.020  1.418
 6TY  C11  C12  aromatic  1.367  0.020  1.367
 6TY  C8   C9   aromatic  1.410  0.020  1.410
 6TY  C9   C13  aromatic  1.415  0.020  1.415
 6TY  C12  N2   aromatic  1.349  0.020  1.349
 6TY  C13  N2   aromatic  1.303  0.020  1.303
 6TY  C2   H1   single    0.970  0.020  1.090
 6TY  C2   H2   single    0.970  0.020  1.090
 6TY  N    H3   single    0.890  0.020  1.040
 6TY  C8   H5   single    0.930  0.020  1.080
 6TY  C11  H6   single    0.930  0.020  1.080
 6TY  C12  H7   single    0.930  0.020  1.080
 6TY  C13  H8   single    0.930  0.020  1.080
 6TY  C    H9   single    0.970  0.020  1.090
 6TY  C    H10  single    0.970  0.020  1.090
 6TY  C    H11  single    0.970  0.020  1.090
 6TY  C4   H12  single    0.970  0.020  1.090
 6TY  C4   H13  single    0.970  0.020  1.090
 6TY  C3   H14  single    0.970  0.020  1.090
 6TY  C3   H15  single    0.970  0.020  1.090
 6TY  C1   H16  single    0.970  0.020  1.090
 6TY  C7   H17  single    0.930  0.020  1.080
 6TY  C6   H18  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
 6TY  H2   C2   H1   107.19  3.000
 6TY  H2   C2   C1   107.73  3.000
 6TY  H1   C2   C1   107.72  3.000
 6TY  H2   C2   N    108.51  3.000
 6TY  H1   C2   N    109.04  3.000
 6TY  C1   C2   N    116.29  3.000
 6TY  C6   C5   S    117.14  3.000
 6TY  C6   C5   C10  120.49  3.000
 6TY  S    C5   C10  122.37  3.000
 6TY  H3   N    C3   109.50  3.000
 6TY  H3   N    C2   109.60  3.000
 6TY  C3   N    C2   110.33  3.000
 6TY  H5   C8   C7   120.72  3.000
 6TY  H5   C8   C9   119.15  3.000
 6TY  C7   C8   C9   120.12  3.000
 6TY  C13  C9   C10  118.53  3.000
 6TY  C13  C9   C8   120.48  3.000
 6TY  C10  C9   C8   120.98  3.000
 6TY  C11  C10  C9   116.08  3.000
 6TY  C9   C10  C5   117.23  3.000
 6TY  C11  C10  C5   126.69  3.000
 6TY  H6   C11  C12  118.36  3.000
 6TY  H6   C11  C10  121.96  3.000
 6TY  C12  C11  C10  119.66  3.000
 6TY  H7   C12  N2   116.08  3.000
 6TY  H7   C12  C11  119.63  3.000
 6TY  N2   C12  C11  124.29  3.000
 6TY  H8   C13  N2   117.42  3.000
 6TY  H8   C13  C9   118.41  3.000
 6TY  N2   C13  C9   124.17  3.000
 6TY  H11  C    H10  108.00  3.000
 6TY  H11  C    H9   108.80  3.000
 6TY  H10  C    H9   106.65  3.000
 6TY  H11  C    C1   111.69  3.000
 6TY  H10  C    C1   107.30  3.000
 6TY  H9   C    C1   114.10  3.000
 6TY  C1   N1   C4   112.19  3.000
 6TY  C1   N1   S    120.95  3.000
 6TY  C4   N1   S    117.79  3.000
 6TY  H13  C4   H12  108.30  3.000
 6TY  H13  C4   C3   109.24  3.000
 6TY  H12  C4   C3   109.03  3.000
 6TY  H13  C4   N1   110.05  3.000
 6TY  H12  C4   N1   110.82  3.000
 6TY  C3   C4   N1   109.36  3.000
 6TY  H15  C3   H14  107.43  3.000
 6TY  H15  C3   C4   108.66  3.000
 6TY  H14  C3   C4   109.18  3.000
 6TY  H15  C3   N    109.68  3.000
 6TY  H14  C3   N    108.85  3.000
 6TY  C4   C3   N    112.89  3.000
 6TY  H16  C1   N1   108.00  3.000
 6TY  H16  C1   C    108.87  3.000
 6TY  N1   C1   C    116.18  3.000
 6TY  H16  C1   C2   108.66  3.000
 6TY  C    C1   C2   107.35  3.000
 6TY  N1   C1   C2   107.58  3.000
 6TY  C13  N2   C12  117.22  3.000
 6TY  H17  C7   C6   119.24  3.000
 6TY  H17  C7   C8   120.96  3.000
 6TY  C6   C7   C8   119.80  3.000
 6TY  H18  C6   C7   118.36  3.000
 6TY  H18  C6   C5   120.35  3.000
 6TY  C7   C6   C5   121.29  3.000
 6TY  N1   S    O1   108.02  3.000
 6TY  N1   S    O    107.43  3.000
 6TY  O1   S    O    117.47  3.000
 6TY  O    S    C5   108.30  3.000
 6TY  N1   S    C5   108.55  3.000
 6TY  O1   S    C5   106.82  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
 6TY  CONST_01  C8   C7   C6   C5     0.00   0.0  0
 6TY  CONST_02  C12  C11  C10  C5   180.00   0.0  0
 6TY  CONST_03  C8   C9   C10  C5     0.00   0.0  0
 6TY  CONST_04  C13  C9   C10  C5   180.00   0.0  0
 6TY  CONST_05  C11  C10  C9   C8   180.00   0.0  0
 6TY  CONST_06  N2   C13  C9   C8   180.00   0.0  0
 6TY  CONST_07  C6   C5   C10  C9     0.00   0.0  0
 6TY  CONST_08  C12  C11  C10  C9     0.00   0.0  0
 6TY  CONST_09  C6   C7   C8   C9     0.00   0.0  0
 6TY  CONST_10  C12  N2   C13  C9     0.00   0.0  0
 6TY  CONST_11  C7   C6   C5   C10    0.00   0.0  0
 6TY  CONST_12  N2   C12  C11  C10    0.00   0.0  0
 6TY  CONST_13  C7   C8   C9   C10    0.00   0.0  0
 6TY  CONST_14  N2   C13  C9   C10    0.00   0.0  0
 6TY  CONST_15  C6   C5   C10  C11  180.00   0.0  0
 6TY  CONST_16  C13  C9   C10  C11    0.00   0.0  0
 6TY  CONST_17  C13  N2   C12  C11    0.00   0.0  0
 6TY  CONST_18  C7   C8   C9   C13  180.00   0.0  0
 6TY  CONST_19  S    C5   C10  C9   180.00   0.0  0
 6TY  CONST_20  S    C5   C10  C11    0.00   0.0  0
 6TY  CONST_21  C7   C6   C5   S    180.00   0.0  0
 6TY  CONST_22  H17  C7   C6   C5   180.00   0.0  0
 6TY  CONST_23  H6   C11  C10  C5     0.00   0.0  0
 6TY  CONST_24  H18  C6   C7   C8   180.00   0.0  0
 6TY  CONST_25  H8   C13  C9   C8     0.00   0.0  0
 6TY  CONST_26  H7   C12  C11  C10  180.00   0.0  0
 6TY  CONST_27  H5   C8   C9   C10  180.00   0.0  0
 6TY  Var_01    C4   C3   N    C2   -53.12  30.0  1
 6TY  Var_02    N1   C4   C3   N     57.55  30.0  1
 6TY  Var_03    C1   N1   C4   C3   -59.00  30.0  1
 6TY  Var_04    C1   C2   N    C3    51.69  30.0  1
 6TY  Var_05    C4   N1   S    C5    92.67  30.0  2
 6TY  Var_06    N1   S    C5   C10  -70.22  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
 6TY  chir_01  C1  N1  C  C2  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
 6TY  plan-1  C5   0.020
 6TY  plan-1  C8   0.020
 6TY  plan-1  C9   0.020
 6TY  plan-1  C10  0.020
 6TY  plan-1  C11  0.020
 6TY  plan-1  C12  0.020
 6TY  plan-1  C13  0.020
 6TY  plan-1  N2   0.020
 6TY  plan-1  C7   0.020
 6TY  plan-1  C6   0.020
 6TY  plan-1  H5   0.020
 6TY  plan-1  H6   0.020
 6TY  plan-1  H7   0.020
 6TY  plan-1  H8   0.020
 6TY  plan-1  H17  0.020
 6TY  plan-1  H18  0.020
 6TY  plan-1  S    0.020

