# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 11:38:05 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: isoquinoline-5-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[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
 7CB  7CB  isoquinoline-5-sulfonamide  ligand  22  14  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_7CB
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
 7CB  O1  O  OS    0  -0.645   3.1005   0.7703  -0.1442
 7CB  S   S  S     0   1.359   2.0710  -0.2527  -0.1176
 7CB  O   O  OS    0  -0.654   2.0208  -1.2482  -1.1749
 7CB  N1  N  NC2   0  -0.881   2.2655  -1.0713   1.2899
 7CB  C7  C  CR6   0  -0.272   0.4964   0.5749  -0.0442
 7CB  C8  C  CR16  0  -0.237   0.5018   1.9441   0.0132
 7CB  C   C  CR16  0  -0.252  -0.7026   2.6681   0.0904
 7CB  C6  C  CR66  0   0.305  -0.7260  -0.1538  -0.0314
 7CB  C2  C  CR66  0  -0.016  -1.9249   0.5947   0.0620
 7CB  C1  C  CR16  0  -0.279  -1.8949   2.0044   0.1190
 7CB  C5  C  CR16  0  -0.410  -0.8650  -1.5592  -0.0883
 7CB  C4  C  CR16  0  -0.067  -2.1143  -2.1135  -0.0400
 7CB  N   N  N     0  -0.401  -3.2574  -1.4032   0.0540
 7CB  C3  C  CR16  0  -0.074  -3.1539  -0.1045   0.0986
 7CB  H1  H  HNC2  0   0.422   2.2964  -0.4801   2.1130
 7CB  H2  H  HNC2  0   0.421   1.6433  -1.8606   1.4185
 7CB  H3  H  HCR6  0   0.297   1.4346   2.4901   0.0017
 7CB  H4  H  HCR6  0   0.282  -0.6678   3.7475   0.1311
 7CB  H5  H  HCR6  0   0.278  -2.8283   2.5492   0.1872
 7CB  H6  H  HCR6  0   0.270  -0.0191  -2.2212  -0.1908
 7CB  H7  H  HCR6  0   0.277  -2.2256  -3.1901  -0.0816
 7CB  H8  H  HCR6  0   0.278  -4.0744   0.4684   0.1709

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
 7CB  C   C1  aromatic  1.365  0.020  1.365
 7CB  C   C8  aromatic  1.407  0.020  1.407
 7CB  C1  C2  aromatic  1.411  0.020  1.411
 7CB  C8  C7  aromatic  1.370  0.020  1.370
 7CB  C2  C3  aromatic  1.414  0.020  1.414
 7CB  C2  C6  aromatic  1.416  0.020  1.416
 7CB  C3  N   aromatic  1.304  0.020  1.304
 7CB  C7  C6  aromatic  1.423  0.020  1.423
 7CB  C7  S   single    1.780  0.020  1.780
 7CB  O   S   double    1.453  0.020  1.453
 7CB  C6  C5  aromatic  1.413  0.020  1.413
 7CB  S   N1  single    1.640  0.020  1.640
 7CB  S   O1  double    1.452  0.020  1.452
 7CB  N   C4  aromatic  1.349  0.020  1.349
 7CB  C5  C4  aromatic  1.368  0.020  1.368
 7CB  N1  H1  single    0.890  0.020  1.040
 7CB  N1  H2  single    0.890  0.020  1.040
 7CB  C8  H3  single    0.930  0.020  1.080
 7CB  C   H4  single    0.930  0.020  1.080
 7CB  C1  H5  single    0.930  0.020  1.080
 7CB  C5  H6  single    0.930  0.020  1.080
 7CB  C4  H7  single    0.930  0.020  1.080
 7CB  C3  H8  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
 7CB  C7  S   N1  107.55  3.000
 7CB  N1  S   O   106.66  3.000
 7CB  C7  S   O   108.54  3.000
 7CB  N1  S   O1  106.46  3.000
 7CB  O   S   O1  119.61  3.000
 7CB  C7  S   O1  107.48  3.000
 7CB  H2  N1  H1  111.72  3.000
 7CB  H2  N1  S   115.15  3.000
 7CB  H1  N1  S   114.16  3.000
 7CB  C6  C7  C8  120.97  3.000
 7CB  C6  C7  S   121.47  3.000
 7CB  C8  C7  S   117.56  3.000
 7CB  H3  C8  C   118.64  3.000
 7CB  H3  C8  C7  120.50  3.000
 7CB  C   C8  C7  120.86  3.000
 7CB  H4  C   C1  120.87  3.000
 7CB  H4  C   C8  119.23  3.000
 7CB  C1  C   C8  119.90  3.000
 7CB  C5  C6  C2  116.41  3.000
 7CB  C5  C6  C7  126.39  3.000
 7CB  C2  C6  C7  117.20  3.000
 7CB  C3  C2  C1  120.74  3.000
 7CB  C3  C2  C6  118.42  3.000
 7CB  C1  C2  C6  120.83  3.000
 7CB  H5  C1  C2  119.13  3.000
 7CB  H5  C1  C   120.64  3.000
 7CB  C2  C1  C   120.23  3.000
 7CB  H6  C5  C4  118.09  3.000
 7CB  H6  C5  C6  122.46  3.000
 7CB  C4  C5  C6  119.43  3.000
 7CB  H7  C4  N   116.03  3.000
 7CB  H7  C4  C5  119.69  3.000
 7CB  N   C4  C5  124.27  3.000
 7CB  C3  N   C4  117.36  3.000
 7CB  H8  C3  N   117.40  3.000
 7CB  H8  C3  C2  118.51  3.000
 7CB  N   C3  C2  124.10  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
 7CB  CONST_01  C1  C   C8  C7    0.00   0.0  0
 7CB  CONST_02  C1  C2  C6  C7    0.00   0.0  0
 7CB  CONST_03  C3  C2  C6  C7  180.00   0.0  0
 7CB  CONST_04  C4  C5  C6  C7  180.00   0.0  0
 7CB  CONST_05  C2  C1  C   C8    0.00   0.0  0
 7CB  CONST_06  C2  C6  C7  C8    0.00   0.0  0
 7CB  CONST_07  C5  C6  C7  C8  180.00   0.0  0
 7CB  CONST_08  C3  C2  C1  C   180.00   0.0  0
 7CB  CONST_09  C6  C2  C1  C     0.00   0.0  0
 7CB  CONST_10  C6  C7  C8  C     0.00   0.0  0
 7CB  CONST_11  N   C3  C2  C6    0.00   0.0  0
 7CB  CONST_12  N   C4  C5  C6    0.00   0.0  0
 7CB  CONST_13  C4  N   C3  C2    0.00   0.0  0
 7CB  CONST_14  C4  C5  C6  C2    0.00   0.0  0
 7CB  CONST_15  N   C3  C2  C1  180.00   0.0  0
 7CB  CONST_16  C5  C6  C2  C1  180.00   0.0  0
 7CB  CONST_17  C3  C2  C6  C5    0.00   0.0  0
 7CB  CONST_18  C3  N   C4  C5    0.00   0.0  0
 7CB  CONST_19  C   C8  C7  S   180.00   0.0  0
 7CB  CONST_20  C2  C6  C7  S   180.00   0.0  0
 7CB  CONST_21  C5  C6  C7  S     0.00   0.0  0
 7CB  CONST_22  H4  C   C8  C7  180.00   0.0  0
 7CB  CONST_23  H6  C5  C6  C7    0.00   0.0  0
 7CB  CONST_24  H5  C1  C   C8  180.00   0.0  0
 7CB  CONST_25  H8  C3  C2  C6  180.00   0.0  0
 7CB  CONST_26  H3  C8  C7  C6  180.00   0.0  0
 7CB  CONST_27  H7  C4  C5  C6  180.00   0.0  0
 7CB  Var_01    C8  C7  S   O1   -1.83  30.0  3
 7CB  Var_02    H1  N1  S   C7  -62.55  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
 7CB  plan-1  S   0.020
 7CB  plan-1  C7  0.020
 7CB  plan-1  C8  0.020
 7CB  plan-1  C   0.020
 7CB  plan-1  C6  0.020
 7CB  plan-1  C2  0.020
 7CB  plan-1  C1  0.020
 7CB  plan-1  C5  0.020
 7CB  plan-1  C4  0.020
 7CB  plan-1  N   0.020
 7CB  plan-1  C3  0.020
 7CB  plan-1  H3  0.020
 7CB  plan-1  H4  0.020
 7CB  plan-1  H5  0.020
 7CB  plan-1  H6  0.020
 7CB  plan-1  H7  0.020
 7CB  plan-1  H8  0.020

