# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 21:03:16 2021
#   Inital geometry file: a 96 line input string
#   Ligand name: 5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nccc2c1cccc2[S](=O)(=O)N3CCCNCC3
#
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
 LRT  LRT  5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-amine  ligand  39  21  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LRT
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
 LRT  C    C  CR6   0   0.433  15.8540  3.5714  19.4598
 LRT  N    N  NH2   0  -0.828  16.7409  4.5868  19.3199
 LRT  O    O  OS    0  -0.657  11.2089  0.7812  18.5344
 LRT  C1   C  CR16  0  -0.063  15.4952  1.3463  19.8325
 LRT  C10  C  CR16  0  -0.237  11.6797  4.2551  19.3658
 LRT  C11  C  CR16  0  -0.249  12.5602  5.3373  19.2293
 LRT  C12  C  CR16  0  -0.283  13.9113  5.1225  19.2633
 LRT  C13  C  CR66  0  -0.054  14.4350  3.8263  19.4303
 LRT  C2   C  CR16  0  -0.447  14.1355  1.4447  19.7937
 LRT  C3   C  CR66  0   0.259  13.5599  2.7228  19.5894
 LRT  C4   C  CR6   0  -0.232  12.1624  2.9848  19.5437
 LRT  C5   C  CH2   0  -0.339   8.8915  2.4761  18.3198
 LRT  C6   C  CH2   0  -0.403   7.9249  1.3542  17.9655
 LRT  C7   C  CH2   0  -0.303   6.6575  1.3119  18.8074
 LRT  C8   C  CH2   0  -0.338   7.3361  2.5991  20.7405
 LRT  C9   C  CH2   0  -0.258   8.8510  2.7356  20.8389
 LRT  N1   N  N     0  -0.462  16.3473  2.3709  19.6650
 LRT  N2   N  N     0  -0.579   9.5219  2.2738  19.6253
 LRT  N3   N  NH1   0  -0.590   6.9121  1.3069  20.2389
 LRT  O1   O  OS    0  -0.658  11.2033  1.0521  21.0238
 LRT  S    S  S     0   1.397  11.0117  1.6305  19.7013
 LRT  H1   H  HNH2  0   0.394  17.7015  4.3113  19.1937
 LRT  H2   H  HNH2  0   0.403  16.4838  5.4167  18.8146
 LRT  H3   H  HCR6  0   0.264  15.9564  0.3799  20.0026
 LRT  H4   H  HCR6  0   0.284  10.6154  4.4430  19.3303
 LRT  H5   H  HCR6  0   0.278  12.1656  6.3352  19.1002
 LRT  H6   H  HCR6  0   0.262  14.5693  5.9753  19.1685
 LRT  H7   H  HCR6  0   0.257  13.5428  0.5543  19.9296
 LRT  H9   H  HCH2  0   0.259   8.3918  3.4481  18.3324
 LRT  H10  H  HCH2  0   0.232   7.6304  1.4749  16.9197
 LRT  H11  H  HCH2  0   0.228   8.4598  0.4051  18.0355
 LRT  H12  H  HCH2  0   0.193   6.0155  2.1594  18.5169
 LRT  H13  H  HCH2  0   0.238   6.1055  0.4043  18.5556
 LRT  H14  H  HCH2  0   0.261   6.9527  2.7443  21.7521
 LRT  H15  H  HCH2  0   0.211   6.9236  3.4235  20.1411
 LRT  H16  H  HCH2  0   0.261   9.2050  2.1432  21.6787
 LRT  H17  H  HCH2  0   0.234   9.0926  3.7829  21.0473
 LRT  H18  H  HNH1  0   0.359   6.0626  1.0351  20.7129
 LRT  H8   H  HCH2  0   0.275   9.6591  2.5533  17.5506

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
 LRT  O    S    double    1.457  0.020  1.457
 LRT  C5   C6   single    1.523  0.020  1.523
 LRT  C5   N2   single    1.464  0.020  1.464
 LRT  C6   C7   single    1.522  0.020  1.522
 LRT  C10  C11  aromatic  1.402  0.020  1.402
 LRT  C10  C4   aromatic  1.371  0.020  1.371
 LRT  S    C4   single    1.784  0.020  1.784
 LRT  S    N2   single    1.625  0.020  1.625
 LRT  S    O1   double    1.456  0.020  1.456
 LRT  C11  C12  aromatic  1.368  0.020  1.368
 LRT  C4   C3   aromatic  1.423  0.020  1.423
 LRT  N2   C9   single    1.462  0.020  1.462
 LRT  C7   N3   single    1.454  0.020  1.454
 LRT  C12  C13  aromatic  1.408  0.020  1.408
 LRT  C3   C13  aromatic  1.417  0.020  1.417
 LRT  C3   C2   aromatic  1.417  0.020  1.417
 LRT  C13  C    aromatic  1.442  0.020  1.442
 LRT  C2   C1   aromatic  1.364  0.020  1.364
 LRT  C    N    single    1.355  0.020  1.355
 LRT  C    N1   aromatic  1.314  0.020  1.314
 LRT  C1   N1   aromatic  1.343  0.020  1.343
 LRT  C9   C8   single    1.524  0.020  1.524
 LRT  N3   C8   single    1.450  0.020  1.450
 LRT  N    H1   single    0.890  0.020  1.040
 LRT  N    H2   single    0.890  0.020  1.040
 LRT  C1   H3   single    0.930  0.020  1.080
 LRT  C10  H4   single    0.930  0.020  1.080
 LRT  C11  H5   single    0.930  0.020  1.080
 LRT  C12  H6   single    0.930  0.020  1.080
 LRT  C2   H7   single    0.930  0.020  1.080
 LRT  C5   H8   single    0.970  0.020  1.090
 LRT  C5   H9   single    0.970  0.020  1.090
 LRT  C6   H10  single    0.970  0.020  1.090
 LRT  C6   H11  single    0.970  0.020  1.090
 LRT  C7   H12  single    0.970  0.020  1.090
 LRT  C7   H13  single    0.970  0.020  1.090
 LRT  C8   H14  single    0.970  0.020  1.090
 LRT  C8   H15  single    0.970  0.020  1.090
 LRT  C9   H16  single    0.970  0.020  1.090
 LRT  C9   H17  single    0.970  0.020  1.090
 LRT  N3   H18  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
 LRT  N1   C    C13  122.29  3.000
 LRT  N1   C    N    117.06  3.000
 LRT  C13  C    N    120.62  3.000
 LRT  H2   N    H1   114.01  3.000
 LRT  H2   N    C    120.20  3.000
 LRT  H1   N    C    115.60  3.000
 LRT  H3   C1   N1   115.45  3.000
 LRT  H3   C1   C2   119.53  3.000
 LRT  N1   C1   C2   125.02  3.000
 LRT  H4   C10  C4   120.80  3.000
 LRT  H4   C10  C11  118.74  3.000
 LRT  C4   C10  C11  120.46  3.000
 LRT  H5   C11  C12  120.56  3.000
 LRT  H5   C11  C10  119.67  3.000
 LRT  C12  C11  C10  119.77  3.000
 LRT  H6   C12  C13  120.67  3.000
 LRT  H6   C12  C11  118.35  3.000
 LRT  C13  C12  C11  120.98  3.000
 LRT  C3   C13  C12  120.03  3.000
 LRT  C3   C13  C    117.88  3.000
 LRT  C12  C13  C    122.08  3.000
 LRT  H7   C2   C3   122.68  3.000
 LRT  H7   C2   C1   119.00  3.000
 LRT  C3   C2   C1   118.32  3.000
 LRT  C4   C3   C2   124.75  3.000
 LRT  C2   C3   C13  117.89  3.000
 LRT  C4   C3   C13  117.36  3.000
 LRT  S    C4   C3   119.41  3.000
 LRT  C3   C4   C10  121.39  3.000
 LRT  S    C4   C10  119.20  3.000
 LRT  H9   C5   H8   105.50  3.000
 LRT  H9   C5   N2   108.03  3.000
 LRT  H8   C5   N2   109.64  3.000
 LRT  H9   C5   C6   111.57  3.000
 LRT  H8   C5   C6   109.58  3.000
 LRT  N2   C5   C6   112.28  3.000
 LRT  H11  C6   H10  106.82  3.000
 LRT  H11  C6   C7   110.39  3.000
 LRT  H10  C6   C7   107.93  3.000
 LRT  H11  C6   C5   108.33  3.000
 LRT  H10  C6   C5   108.19  3.000
 LRT  C7   C6   C5   114.86  3.000
 LRT  H13  C7   H12  106.50  3.000
 LRT  H13  C7   N3   108.23  3.000
 LRT  H12  C7   N3   111.35  3.000
 LRT  H13  C7   C6   108.46  3.000
 LRT  H12  C7   C6   108.53  3.000
 LRT  N3   C7   C6   113.50  3.000
 LRT  H15  C8   H14  105.89  3.000
 LRT  H15  C8   N3   111.72  3.000
 LRT  H14  C8   N3   109.67  3.000
 LRT  H15  C8   C9   109.93  3.000
 LRT  H14  C8   C9   106.10  3.000
 LRT  N3   C8   C9   113.13  3.000
 LRT  H17  C9   H16  107.60  3.000
 LRT  H17  C9   N2   111.04  3.000
 LRT  H16  C9   N2   108.65  3.000
 LRT  H17  C9   C8   108.50  3.000
 LRT  H16  C9   C8   108.95  3.000
 LRT  N2   C9   C8   111.99  3.000
 LRT  C1   N1   C    118.57  3.000
 LRT  S    N2   C9   120.48  3.000
 LRT  C9   N2   C5   119.95  3.000
 LRT  S    N2   C5   119.43  3.000
 LRT  H18  N3   C8   108.87  3.000
 LRT  H18  N3   C7   108.41  3.000
 LRT  C8   N3   C7   112.88  3.000
 LRT  O1   S    N2   108.69  3.000
 LRT  O1   S    C4   107.27  3.000
 LRT  N2   S    C4   106.66  3.000
 LRT  O1   S    O    118.56  3.000
 LRT  N2   S    O    108.51  3.000
 LRT  C4   S    O    106.53  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
 LRT  CONST_01  C11  C12  C13  C    180.00   0.0  0
 LRT  CONST_02  C4   C3   C13  C    180.00   0.0  0
 LRT  CONST_03  C2   C3   C13  C      0.00   0.0  0
 LRT  CONST_04  C2   C1   N1   C      0.00   0.0  0
 LRT  CONST_05  C4   C3   C2   C1   180.00   0.0  0
 LRT  CONST_06  C13  C3   C2   C1     0.00   0.0  0
 LRT  CONST_07  C13  C    N1   C1     0.00   0.0  0
 LRT  CONST_08  C13  C12  C11  C10    0.00   0.0  0
 LRT  CONST_09  C13  C3   C4   C10    0.00   0.0  0
 LRT  CONST_10  C2   C3   C4   C10  180.00   0.0  0
 LRT  CONST_11  C3   C4   C10  C11    0.00   0.0  0
 LRT  CONST_12  C3   C13  C12  C11    0.00   0.0  0
 LRT  CONST_13  C4   C10  C11  C12    0.00   0.0  0
 LRT  CONST_14  C4   C3   C13  C12    0.00   0.0  0
 LRT  CONST_15  C2   C3   C13  C12  180.00   0.0  0
 LRT  CONST_16  N1   C    C13  C12  180.00   0.0  0
 LRT  CONST_17  N1   C    C13  C3     0.00   0.0  0
 LRT  CONST_18  N1   C1   C2   C3     0.00   0.0  0
 LRT  CONST_19  C12  C13  C    N      0.00   0.0  0
 LRT  CONST_20  C3   C13  C    N    180.00   0.0  0
 LRT  CONST_21  C1   N1   C    N    180.00   0.0  0
 LRT  CONST_22  S    C4   C10  C11  180.00   0.0  0
 LRT  CONST_23  S    C4   C3   C13  180.00   0.0  0
 LRT  CONST_24  S    C4   C3   C2     0.00   0.0  0
 LRT  CONST_25  H6   C12  C13  C      0.00   0.0  0
 LRT  CONST_26  H3   C1   N1   C    180.00   0.0  0
 LRT  CONST_27  H4   C10  C11  C12  180.00   0.0  0
 LRT  CONST_28  H5   C11  C12  C13  180.00   0.0  0
 LRT  CONST_29  H7   C2   C3   C13  180.00   0.0  0
 LRT  CONST_30  H1   N    C    C13  180.00   0.0  0
 LRT  Var_01    N2   S    C4   C10   -1.39  30.0  1

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
 LRT  plan-1  C    0.020
 LRT  plan-1  N    0.020
 LRT  plan-1  C1   0.020
 LRT  plan-1  C10  0.020
 LRT  plan-1  C11  0.020
 LRT  plan-1  C12  0.020
 LRT  plan-1  C13  0.020
 LRT  plan-1  C2   0.020
 LRT  plan-1  C3   0.020
 LRT  plan-1  C4   0.020
 LRT  plan-1  N1   0.020
 LRT  plan-1  S    0.020
 LRT  plan-1  H3   0.020
 LRT  plan-1  H4   0.020
 LRT  plan-1  H5   0.020
 LRT  plan-1  H6   0.020
 LRT  plan-1  H7   0.020
 LRT  plan-2  C    0.020
 LRT  plan-2  N    0.020
 LRT  plan-2  H1   0.020
 LRT  plan-2  H2   0.020

