# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 10:41:54 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: ~{N}-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCNCCN[S](=O)(=O)c1cccc2cnccc12
#
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
 6TV  6TV  ~{N}-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide  ligand  39  20  .  2021-08-05  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6TV
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
 6TV  C10  C  CR66  0   0.302   1.9359   0.4791   0.1632
 6TV  C11  C  CR16  0  -0.381   1.7563   0.7454   1.5394
 6TV  C12  C  CR16  0  -0.072   2.1130   1.9685   2.0354
 6TV  C13  C  CR16  0  -0.077   2.8097   2.7425   0.0214
 6TV  O1   O  OS    0  -0.658   1.7769  -2.3996   1.5477
 6TV  O    O  OS    0  -0.646   0.7692  -3.2027  -0.5918
 6TV  N1   N  NC1   0  -0.741  -0.4628  -1.5253   0.9305
 6TV  C4   C  CH2   0  -0.290  -1.5539  -1.3185  -0.0156
 6TV  C3   C  CH2   0  -0.271  -2.5718  -0.3712   0.5982
 6TV  N    N  NH1   0  -0.604  -3.6842  -0.1868  -0.3085
 6TV  C2   C  CH2   0  -0.246  -4.6327   0.8095   0.1538
 6TV  C1   C  CH2   0  -0.445  -5.7922   0.9679  -0.8173
 6TV  C    C  CH3   0  -0.666  -6.7840   2.0280  -0.3609
 6TV  C5   C  CR6   0  -0.281   1.6136  -0.7332  -0.5085
 6TV  N2   N  N     0  -0.401   2.6375   2.9671   1.2937
 6TV  C9   C  CR66  0  -0.018   2.4816   1.5249  -0.6196
 6TV  C8   C  CR16  0  -0.279   2.6922   1.3572  -2.0054
 6TV  C7   C  CR16  0  -0.253   2.3688   0.1789  -2.6140
 6TV  C6   C  CR16  0  -0.233   1.8254  -0.8743  -1.8550
 6TV  H1   H  HCR6  0   0.268   1.3445   0.0107   2.2128
 6TV  H2   H  HCR6  0   0.274   1.9785   2.1807   3.0891
 6TV  H3   H  HCR6  0   0.276   3.2314   3.5463  -0.5749
 6TV  H4   H  HNC1  0   0.416  -0.7361  -1.9808   1.7966
 6TV  H5   H  HCH2  0   0.256  -1.1567  -0.8638  -0.9249
 6TV  H6   H  HCH2  0   0.248  -2.0266  -2.2642  -0.2983
 6TV  H7   H  HCH2  0   0.202  -2.8779  -0.7468   1.5880
 6TV  H8   H  HCH2  0   0.233  -2.0915   0.5959   0.7685
 6TV  H9   H  HNH1  0   0.341  -4.1691  -1.0707  -0.4175
 6TV  H11  H  HCH2  0   0.186  -5.0288   0.5810   1.1571
 6TV  H12  H  HCH2  0   0.215  -4.1053   1.7647   0.2459
 6TV  H13  H  HCH2  0   0.218  -5.3988   1.2231  -1.8048
 6TV  H14  H  HCH2  0   0.217  -6.3064   0.0076  -0.9264
 6TV  H15  H  HCH3  0   0.231  -7.6029   2.1383  -1.0718
 6TV  H16  H  HCH3  0   0.219  -7.2201   1.7746   0.6070
 6TV  H17  H  HCH3  0   0.219  -6.3014   3.0018  -0.2597
 6TV  H18  H  HCR6  0   0.278   3.1123   2.1765  -2.5759
 6TV  H19  H  HCR6  0   0.281   2.5240   0.0411  -3.6746
 6TV  H20  H  HCR6  0   0.297   1.5718  -1.7995  -2.3533
 6TV  S    S  S     0   1.385   0.9606  -2.1284   0.3733

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
 6TV  C    C1   single    1.522  0.020  1.522
 6TV  C1   C2   single    1.521  0.020  1.521
 6TV  O    S    double    1.457  0.020  1.457
 6TV  C2   N    single    1.451  0.020  1.451
 6TV  N    C3   single    1.447  0.020  1.447
 6TV  N1   S    single    1.643  0.020  1.643
 6TV  N1   C4   single    1.459  0.020  1.459
 6TV  S    O1   double    1.456  0.020  1.456
 6TV  S    C5   single    1.775  0.020  1.775
 6TV  C3   C4   single    1.520  0.020  1.520
 6TV  C6   C5   aromatic  1.370  0.020  1.370
 6TV  C6   C7   aromatic  1.407  0.020  1.407
 6TV  C5   C10  aromatic  1.423  0.020  1.423
 6TV  C7   C8   aromatic  1.365  0.020  1.365
 6TV  C10  C11  aromatic  1.413  0.020  1.413
 6TV  C10  C9   aromatic  1.416  0.020  1.416
 6TV  C11  C12  aromatic  1.367  0.020  1.367
 6TV  C8   C9   aromatic  1.412  0.020  1.412
 6TV  C9   C13  aromatic  1.415  0.020  1.415
 6TV  C12  N2   aromatic  1.350  0.020  1.350
 6TV  C13  N2   aromatic  1.303  0.020  1.303
 6TV  C11  H1   single    0.930  0.020  1.080
 6TV  C12  H2   single    0.930  0.020  1.080
 6TV  C13  H3   single    0.930  0.020  1.080
 6TV  N1   H4   single    0.890  0.020  1.040
 6TV  C4   H5   single    0.970  0.020  1.090
 6TV  C4   H6   single    0.970  0.020  1.090
 6TV  C3   H7   single    0.970  0.020  1.090
 6TV  C3   H8   single    0.970  0.020  1.090
 6TV  N    H9   single    0.890  0.020  1.040
 6TV  C2   H11  single    0.970  0.020  1.090
 6TV  C2   H12  single    0.970  0.020  1.090
 6TV  C1   H13  single    0.970  0.020  1.090
 6TV  C1   H14  single    0.970  0.020  1.090
 6TV  C    H15  single    0.970  0.020  1.090
 6TV  C    H16  single    0.970  0.020  1.090
 6TV  C    H17  single    0.970  0.020  1.090
 6TV  C8   H18  single    0.930  0.020  1.080
 6TV  C7   H19  single    0.930  0.020  1.080
 6TV  C6   H20  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
 6TV  C9   C10  C5   117.10  3.000
 6TV  C9   C10  C11  116.64  3.000
 6TV  C5   C10  C11  126.26  3.000
 6TV  H1   C11  C12  118.85  3.000
 6TV  H1   C11  C10  121.90  3.000
 6TV  C12  C11  C10  119.25  3.000
 6TV  H2   C12  N2   115.97  3.000
 6TV  H2   C12  C11  119.71  3.000
 6TV  N2   C12  C11  124.32  3.000
 6TV  H3   C13  C9   118.58  3.000
 6TV  H3   C13  N2   117.37  3.000
 6TV  C9   C13  N2   124.05  3.000
 6TV  H4   N1   C4   114.54  3.000
 6TV  H4   N1   S    110.95  3.000
 6TV  C4   N1   S    118.68  3.000
 6TV  H6   C4   H5   107.58  3.000
 6TV  H6   C4   C3   110.71  3.000
 6TV  H5   C4   C3   108.69  3.000
 6TV  H6   C4   N1   111.59  3.000
 6TV  H5   C4   N1   109.10  3.000
 6TV  C3   C4   N1   109.11  3.000
 6TV  H8   C3   H7   106.48  3.000
 6TV  H8   C3   N    108.83  3.000
 6TV  H7   C3   N    113.13  3.000
 6TV  H8   C3   C4   108.66  3.000
 6TV  H7   C3   C4   109.65  3.000
 6TV  N    C3   C4   109.95  3.000
 6TV  H9   N    C2   108.67  3.000
 6TV  H9   N    C3   108.90  3.000
 6TV  C2   N    C3   112.98  3.000
 6TV  H12  C2   H11  106.10  3.000
 6TV  H12  C2   C1   109.28  3.000
 6TV  H11  C2   C1   109.19  3.000
 6TV  H12  C2   N    108.11  3.000
 6TV  H11  C2   N    112.48  3.000
 6TV  C1   C2   N    111.50  3.000
 6TV  H14  C1   H13  106.49  3.000
 6TV  H14  C1   C    109.57  3.000
 6TV  H13  C1   C    110.05  3.000
 6TV  H14  C1   C2   109.29  3.000
 6TV  H13  C1   C2   109.07  3.000
 6TV  C    C1   C2   112.21  3.000
 6TV  H17  C    H16  107.55  3.000
 6TV  H17  C    H15  107.59  3.000
 6TV  H16  C    H15  107.56  3.000
 6TV  H17  C    C1   111.17  3.000
 6TV  H16  C    C1   111.39  3.000
 6TV  H15  C    C1   111.38  3.000
 6TV  C6   C5   S    117.65  3.000
 6TV  C6   C5   C10  121.10  3.000
 6TV  S    C5   C10  121.23  3.000
 6TV  C13  N2   C12  117.40  3.000
 6TV  C8   C9   C13  120.83  3.000
 6TV  C13  C9   C10  118.34  3.000
 6TV  C8   C9   C10  120.84  3.000
 6TV  H18  C8   C7   120.67  3.000
 6TV  H18  C8   C9   119.01  3.000
 6TV  C7   C8   C9   120.32  3.000
 6TV  H19  C7   C6   119.30  3.000
 6TV  H19  C7   C8   120.90  3.000
 6TV  C6   C7   C8   119.81  3.000
 6TV  H20  C6   C7   118.85  3.000
 6TV  H20  C6   C5   120.32  3.000
 6TV  C7   C6   C5   120.84  3.000
 6TV  C5   S    N1   101.46  3.000
 6TV  C5   S    O    107.39  3.000
 6TV  N1   S    O    112.42  3.000
 6TV  C5   S    O1   109.93  3.000
 6TV  N1   S    O1   106.30  3.000
 6TV  O    S    O1   118.08  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
 6TV  CONST_01  C7   C6   C5   C10     0.00   0.0  0
 6TV  CONST_02  N2   C12  C11  C10     0.00   0.0  0
 6TV  CONST_03  C7   C8   C9   C10     0.00   0.0  0
 6TV  CONST_04  N2   C13  C9   C10     0.00   0.0  0
 6TV  CONST_05  C6   C5   C10  C11   180.00   0.0  0
 6TV  CONST_06  C8   C9   C10  C11   180.00   0.0  0
 6TV  CONST_07  C13  C9   C10  C11     0.00   0.0  0
 6TV  CONST_08  C13  N2   C12  C11     0.00   0.0  0
 6TV  CONST_09  C5   C10  C11  C12   180.00   0.0  0
 6TV  CONST_10  C9   C10  C11  C12     0.00   0.0  0
 6TV  CONST_11  C9   C13  N2   C12     0.00   0.0  0
 6TV  CONST_12  C5   C10  C9   C13   180.00   0.0  0
 6TV  CONST_13  C7   C8   C9   C13   180.00   0.0  0
 6TV  CONST_14  C8   C7   C6   C5      0.00   0.0  0
 6TV  CONST_15  C8   C9   C10  C5      0.00   0.0  0
 6TV  CONST_16  C8   C9   C13  N2    180.00   0.0  0
 6TV  CONST_17  C6   C5   C10  C9      0.00   0.0  0
 6TV  CONST_18  C6   C7   C8   C9      0.00   0.0  0
 6TV  CONST_19  S    C5   C10  C11     0.00   0.0  0
 6TV  CONST_20  C7   C6   C5   S     180.00   0.0  0
 6TV  CONST_21  C9   C10  C5   S     180.00   0.0  0
 6TV  CONST_22  H20  C6   C5   C10   180.00   0.0  0
 6TV  CONST_23  H2   C12  C11  C10   180.00   0.0  0
 6TV  CONST_24  H18  C8   C9   C10   180.00   0.0  0
 6TV  CONST_25  H3   C13  C9   C10   180.00   0.0  0
 6TV  CONST_26  H19  C7   C6   C5    180.00   0.0  0
 6TV  CONST_27  H1   C11  C10  C5      0.00   0.0  0
 6TV  Var_01    O    S    C5   C10  -178.81  30.0  1
 6TV  Var_02    C5   S    N1   C4     72.83  30.0  3
 6TV  Var_03    C3   C4   N1   S    -162.06  30.0  3
 6TV  Var_04    N    C3   C4   N1   -178.17  30.0  1
 6TV  Var_05    C2   N    C3   C4   -174.24  30.0  1
 6TV  Var_06    C1   C2   N    C3   -179.53  30.0  1
 6TV  Var_07    C    C1   C2   N    -178.93  30.0  1
 6TV  Var_08    H15  C    C1   C2    179.35  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
 6TV  plan-1  C10  0.020
 6TV  plan-1  C11  0.020
 6TV  plan-1  C12  0.020
 6TV  plan-1  C13  0.020
 6TV  plan-1  C5   0.020
 6TV  plan-1  N2   0.020
 6TV  plan-1  C9   0.020
 6TV  plan-1  C8   0.020
 6TV  plan-1  C7   0.020
 6TV  plan-1  C6   0.020
 6TV  plan-1  H1   0.020
 6TV  plan-1  H2   0.020
 6TV  plan-1  H3   0.020
 6TV  plan-1  H18  0.020
 6TV  plan-1  H19  0.020
 6TV  plan-1  H20  0.020
 6TV  plan-1  S    0.020

