# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 06:39:00 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: 2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCN(CC[NH3+])[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
 6TX  6TX  2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium  ligand  40  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_6TX
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
 6TX  C1   C  CH2   0  -0.429   3.5625  -1.2912   1.1660
 6TX  C2   C  CH2   0  -0.298   2.4138  -1.3433   0.1704
 6TX  C3   C  CH2   0  -0.328   2.4816   0.7454  -1.2575
 6TX  C4   C  CH2   0  -0.305   3.4829   1.7602  -0.7217
 6TX  C5   C  CR6   0  -0.218  -0.8455  -0.2060  -0.3083
 6TX  C6   C  CR16  0  -0.234  -0.6255  -0.9874  -1.4100
 6TX  C7   C  CR16  0  -0.249  -1.6990  -1.5771  -2.1052
 6TX  C8   C  CR16  0  -0.282  -2.9792  -1.3704  -1.6803
 6TX  C9   C  CR66  0  -0.013  -3.2312  -0.5609  -0.5516
 6TX  C10  C  CR66  0   0.264  -2.1665   0.0443   0.1582
 6TX  C12  C  CR16  0  -0.070  -3.8370   0.9950   1.5941
 6TX  C13  C  CR16  0  -0.076  -4.5525  -0.3303  -0.1021
 6TX  O1   O  OS    0  -0.646   0.4599   1.9613   0.3450
 6TX  S    S  S     0   1.390   0.5316   0.5232   0.5542
 6TX  O    O  OS    0  -0.643   0.5096   0.0011   1.9109
 6TX  N    N  N     0  -0.593   1.8754  -0.0274  -0.1880
 6TX  N1   N  NT3   1  -0.777   4.1427   2.4694  -1.8451
 6TX  C    C  CH3   0  -0.669   4.0497  -2.6892   1.5182
 6TX  C11  C  CR16  0  -0.401  -2.5178   0.8489   1.2657
 6TX  N2   N  N     0  -0.401  -4.8546   0.4125   0.9254
 6TX  H1   H  HCH2  0   0.231   4.3900  -0.7118   0.7488
 6TX  H2   H  HCH2  0   0.234   3.2318  -0.7692   2.0659
 6TX  H3   H  HCH2  0   0.262   2.7329  -1.8254  -0.7571
 6TX  H4   H  HCH2  0   0.265   1.6073  -1.9625   0.5666
 6TX  H5   H  HCH2  0   0.293   1.7205   1.2502  -1.8551
 6TX  H6   H  HCH2  0   0.291   2.9839   0.0407  -1.9229
 6TX  H7   H  HCH2  0   0.304   2.9976   2.5121  -0.1066
 6TX  H8   H  HCH2  0   0.302   4.2689   1.2812  -0.1445
 6TX  H9   H  HCR6  0   0.289   0.3786  -1.1697  -1.7681
 6TX  H10  H  HCR6  0   0.282  -1.4942  -2.1908  -2.9710
 6TX  H11  H  HCR6  0   0.278  -3.8139  -1.8198  -2.2034
 6TX  H12  H  HCR6  0   0.276  -4.1152   1.6107   2.4409
 6TX  H13  H  HCR6  0   0.277  -5.3735  -0.7957  -0.6403
 6TX  H14  H  HNT3  0   0.485   4.8118   3.1577  -1.5013
 6TX  H15  H  HNT3  0   0.474   4.6597   1.8337  -2.4525
 6TX  H17  H  HCH3  0   0.239   4.8689  -2.6475   2.2349
 6TX  H18  H  HCH3  0   0.226   3.2515  -3.2876   1.9605
 6TX  H19  H  HCH3  0   0.225   4.4110  -3.2197   0.6357
 6TX  H20  H  HCR6  0   0.271  -1.7803   1.3605   1.8656
 6TX  H16  H  HNT3  0   0.474   3.4766   2.9739  -2.4303

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
 6TX  N2   C13  aromatic  1.303  0.020  1.303
 6TX  N2   C12  aromatic  1.350  0.020  1.350
 6TX  C13  C9   aromatic  1.415  0.020  1.415
 6TX  C12  C11  aromatic  1.367  0.020  1.367
 6TX  C9   C8   aromatic  1.412  0.020  1.412
 6TX  C9   C10  aromatic  1.415  0.020  1.415
 6TX  C8   C7   aromatic  1.365  0.020  1.365
 6TX  C11  C10  aromatic  1.413  0.020  1.413
 6TX  C10  C5   aromatic  1.423  0.020  1.423
 6TX  C7   C6   aromatic  1.408  0.020  1.408
 6TX  C5   C6   aromatic  1.369  0.020  1.369
 6TX  C5   S    single    1.781  0.020  1.781
 6TX  O1   S    double    1.455  0.020  1.455
 6TX  N1   C4   single    1.483  0.020  1.483
 6TX  C4   C3   single    1.523  0.020  1.523
 6TX  C3   N    single    1.452  0.020  1.452
 6TX  S    N    single    1.631  0.020  1.631
 6TX  S    O    double    1.454  0.020  1.454
 6TX  N    C2   single    1.466  0.020  1.466
 6TX  C2   C1   single    1.521  0.020  1.521
 6TX  C1   C    single    1.522  0.020  1.522
 6TX  C1   H1   single    0.970  0.020  1.090
 6TX  C1   H2   single    0.970  0.020  1.090
 6TX  C2   H3   single    0.970  0.020  1.090
 6TX  C2   H4   single    0.970  0.020  1.090
 6TX  C3   H5   single    0.970  0.020  1.090
 6TX  C3   H6   single    0.970  0.020  1.090
 6TX  C4   H7   single    0.970  0.020  1.090
 6TX  C4   H8   single    0.970  0.020  1.090
 6TX  C6   H9   single    0.930  0.020  1.080
 6TX  C7   H10  single    0.930  0.020  1.080
 6TX  C8   H11  single    0.930  0.020  1.080
 6TX  C12  H12  single    0.930  0.020  1.080
 6TX  C13  H13  single    0.930  0.020  1.080
 6TX  N1   H14  single    0.890  0.020  1.040
 6TX  N1   H15  single    0.890  0.020  1.040
 6TX  C    H17  single    0.970  0.020  1.090
 6TX  C    H18  single    0.970  0.020  1.090
 6TX  C    H19  single    0.970  0.020  1.090
 6TX  C11  H20  single    0.930  0.020  1.080
 6TX  N1   H16  single    0.890  0.020  1.040

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
 6TX  H2   C1   H1   106.89  3.000
 6TX  H2   C1   C    110.22  3.000
 6TX  H1   C1   C    109.45  3.000
 6TX  H2   C1   C2   109.10  3.000
 6TX  H1   C1   C2   109.88  3.000
 6TX  C    C1   C2   111.21  3.000
 6TX  H4   C2   H3   105.88  3.000
 6TX  H4   C2   N    109.06  3.000
 6TX  H3   C2   N    107.20  3.000
 6TX  H4   C2   C1   109.87  3.000
 6TX  H3   C2   C1   110.50  3.000
 6TX  N    C2   C1   113.99  3.000
 6TX  H6   C3   H5   106.60  3.000
 6TX  H6   C3   N    107.31  3.000
 6TX  H5   C3   N    111.00  3.000
 6TX  H6   C3   C4   110.00  3.000
 6TX  H5   C3   C4   110.05  3.000
 6TX  N    C3   C4   111.72  3.000
 6TX  H8   C4   H7   109.12  3.000
 6TX  H8   C4   N1   106.94  3.000
 6TX  H7   C4   N1   107.26  3.000
 6TX  H8   C4   C3   111.64  3.000
 6TX  H7   C4   C3   111.51  3.000
 6TX  N1   C4   C3   110.16  3.000
 6TX  S    C5   C10  119.15  3.000
 6TX  S    C5   C6   119.95  3.000
 6TX  C10  C5   C6   120.90  3.000
 6TX  H9   C6   C7   118.27  3.000
 6TX  H9   C6   C5   120.81  3.000
 6TX  C7   C6   C5   120.92  3.000
 6TX  H10  C7   C8   120.87  3.000
 6TX  H10  C7   C6   119.26  3.000
 6TX  C8   C7   C6   119.86  3.000
 6TX  H11  C8   C9   119.12  3.000
 6TX  H11  C8   C7   120.66  3.000
 6TX  C9   C8   C7   120.22  3.000
 6TX  C13  C9   C10  118.26  3.000
 6TX  C10  C9   C8   120.78  3.000
 6TX  C13  C9   C8   120.95  3.000
 6TX  C11  C10  C9   116.71  3.000
 6TX  C11  C10  C5   125.99  3.000
 6TX  C9   C10  C5   117.30  3.000
 6TX  H12  C12  N2   116.03  3.000
 6TX  H12  C12  C11  119.76  3.000
 6TX  N2   C12  C11  124.22  3.000
 6TX  H13  C13  N2   117.36  3.000
 6TX  H13  C13  C9   118.59  3.000
 6TX  N2   C13  C9   124.05  3.000
 6TX  N    S    O    108.41  3.000
 6TX  O    S    O1   119.23  3.000
 6TX  N    S    O1   107.99  3.000
 6TX  O    S    C5   107.05  3.000
 6TX  N    S    C5   106.17  3.000
 6TX  O1   S    C5   107.28  3.000
 6TX  S    N    C3   119.97  3.000
 6TX  S    N    C2   119.62  3.000
 6TX  C3   N    C2   120.29  3.000
 6TX  H16  N1   H15  107.31  3.000
 6TX  H16  N1   H14  106.75  3.000
 6TX  H15  N1   H14  106.79  3.000
 6TX  H16  N1   C4   112.37  3.000
 6TX  H15  N1   C4   112.24  3.000
 6TX  H14  N1   C4   111.05  3.000
 6TX  H19  C    H18  107.66  3.000
 6TX  H19  C    H17  107.56  3.000
 6TX  H18  C    H17  107.72  3.000
 6TX  H19  C    C1   111.43  3.000
 6TX  H18  C    C1   111.31  3.000
 6TX  H17  C    C1   110.97  3.000
 6TX  H20  C11  C12  118.36  3.000
 6TX  H20  C11  C10  122.37  3.000
 6TX  C12  C11  C10  119.27  3.000
 6TX  C13  N2   C12  117.50  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
 6TX  CONST_01  C13  C9   C10  C5    180.00   0.0  0
 6TX  CONST_02  C8   C9   C10  C5      0.00   0.0  0
 6TX  CONST_03  C12  C11  C10  C5    180.00   0.0  0
 6TX  CONST_04  C8   C7   C6   C5      0.00   0.0  0
 6TX  CONST_05  C9   C8   C7   C6      0.00   0.0  0
 6TX  CONST_06  C9   C10  C5   C6      0.00   0.0  0
 6TX  CONST_07  C11  C10  C5   C6    180.00   0.0  0
 6TX  CONST_08  C13  C9   C8   C7    180.00   0.0  0
 6TX  CONST_09  C10  C9   C8   C7      0.00   0.0  0
 6TX  CONST_10  C10  C5   C6   C7      0.00   0.0  0
 6TX  CONST_11  N2   C13  C9   C8    180.00   0.0  0
 6TX  CONST_12  C11  C10  C9   C8    180.00   0.0  0
 6TX  CONST_13  C12  N2   C13  C9      0.00   0.0  0
 6TX  CONST_14  C12  C11  C10  C9      0.00   0.0  0
 6TX  CONST_15  N2   C13  C9   C10     0.00   0.0  0
 6TX  CONST_16  N2   C12  C11  C10     0.00   0.0  0
 6TX  CONST_17  C11  C12  N2   C13     0.00   0.0  0
 6TX  CONST_18  C11  C10  C9   C13     0.00   0.0  0
 6TX  CONST_19  S    C5   C6   C7    180.00   0.0  0
 6TX  CONST_20  S    C5   C10  C9    180.00   0.0  0
 6TX  CONST_21  C11  C10  C5   S       0.00   0.0  0
 6TX  CONST_22  H20  C11  C10  C5      0.00   0.0  0
 6TX  CONST_23  H10  C7   C6   C5    180.00   0.0  0
 6TX  CONST_24  H11  C8   C7   C6    180.00   0.0  0
 6TX  CONST_25  H13  C13  C9   C8      0.00   0.0  0
 6TX  CONST_26  H9   C6   C7   C8    180.00   0.0  0
 6TX  CONST_27  H12  C12  C11  C10   180.00   0.0  0
 6TX  Var_01    O1   S    C5   C6    111.88  30.0  2
 6TX  Var_02    C5   S    N    C2    -82.93  30.0  2
 6TX  Var_03    C3   N    C2   C1     85.90  30.0  2
 6TX  Var_04    C4   C3   N    C2    -96.01  30.0  1
 6TX  Var_05    N1   C4   C3   N     176.44  30.0  1
 6TX  Var_06    C    C1   C2   N     178.64  30.0  3
 6TX  Var_07    H17  C    C1   C2   -179.73  30.0  3
 6TX  Var_08    H14  N1   C4   C3    179.59  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
 6TX  plan-1  C5   0.020
 6TX  plan-1  C6   0.020
 6TX  plan-1  C7   0.020
 6TX  plan-1  C8   0.020
 6TX  plan-1  C9   0.020
 6TX  plan-1  C10  0.020
 6TX  plan-1  C12  0.020
 6TX  plan-1  C13  0.020
 6TX  plan-1  S    0.020
 6TX  plan-1  C11  0.020
 6TX  plan-1  N2   0.020
 6TX  plan-1  H9   0.020
 6TX  plan-1  H10  0.020
 6TX  plan-1  H11  0.020
 6TX  plan-1  H12  0.020
 6TX  plan-1  H13  0.020
 6TX  plan-1  H20  0.020

