# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 13:41:48 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: ~{N}-methylisoquinoline-5-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[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
 7CT  7CT  ~{N}-methylisoquinoline-5-sulfonamide  ligand  25  15  .  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_7CT
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
 7CT  O1   O  OS    0  -0.646   2.9213  -0.8939  -0.5063
 7CT  C7   C  CR16  0  -0.407  -0.9655   1.5485  -0.2722
 7CT  C8   C  CR16  0  -0.066  -2.1923   2.1403  -0.1482
 7CT  C9   C  CR16  0  -0.074  -3.2629   0.1737   0.2019
 7CT  N1   N  N     0  -0.401  -3.3390   1.4702   0.0886
 7CT  N    N  NC1   0  -0.712   2.2206   1.0250   0.9153
 7CT  C2   C  CR16  0  -0.233   0.3199  -1.9819  -0.0771
 7CT  C3   C  CR16  0  -0.252  -0.8896  -2.6651   0.1479
 7CT  C4   C  CR16  0  -0.280  -2.0581  -1.9660   0.2397
 7CT  O    O  OS    0  -0.654   1.8356   1.1207  -1.5371
 7CT  C5   C  CR66  0  -0.017  -2.0591  -0.5615   0.0997
 7CT  C6   C  CR66  0   0.295  -0.8557   0.1451  -0.1434
 7CT  C1   C  CR6   0  -0.268   0.3429  -0.6190  -0.2217
 7CT  C    C  CH3   0  -0.526   2.2657   0.3246   2.1918
 7CT  S    S  S     0   1.366   1.9262   0.1625  -0.4482
 7CT  H2   H  HCR6  0   0.277  -2.2818   3.2155  -0.2449
 7CT  H3   H  HCR6  0   0.278  -4.1864  -0.3666   0.3897
 7CT  H4   H  HNC1  0   0.419   1.7313   1.9120   0.9375
 7CT  H5   H  HCR6  0   0.297   1.2352  -2.5541  -0.1336
 7CT  H6   H  HCR6  0   0.282  -0.8770  -3.7407   0.2523
 7CT  H7   H  HCR6  0   0.278  -2.9947  -2.4773   0.4243
 7CT  H8   H  HCH3  0   0.240   1.3002  -0.0898   2.4915
 7CT  H9   H  HCH3  0   0.261   3.0005  -0.4752   2.1527
 7CT  H10  H  HCH3  0   0.273   2.5842   1.0384   2.9468
 7CT  H1   H  HCR6  0   0.269  -0.1162   2.1777  -0.4896

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
 7CT  O   S    double    1.453  0.020  1.453
 7CT  O1  S    double    1.452  0.020  1.452
 7CT  S   N    single    1.640  0.020  1.640
 7CT  S   C1   single    1.780  0.020  1.780
 7CT  C2  C1   aromatic  1.371  0.020  1.371
 7CT  C2  C3   aromatic  1.407  0.020  1.407
 7CT  N   C    single    1.457  0.020  1.457
 7CT  C1  C6   aromatic  1.424  0.020  1.424
 7CT  C3  C4   aromatic  1.365  0.020  1.365
 7CT  C6  C7   aromatic  1.414  0.020  1.414
 7CT  C6  C5   aromatic  1.417  0.020  1.417
 7CT  C7  C8   aromatic  1.368  0.020  1.368
 7CT  C4  C5   aromatic  1.411  0.020  1.411
 7CT  C5  C9   aromatic  1.414  0.020  1.414
 7CT  C8  N1   aromatic  1.349  0.020  1.349
 7CT  C9  N1   aromatic  1.304  0.020  1.304
 7CT  C7  H1   single    0.930  0.020  1.080
 7CT  C8  H2   single    0.930  0.020  1.080
 7CT  C9  H3   single    0.930  0.020  1.080
 7CT  N   H4   single    0.890  0.020  1.040
 7CT  C2  H5   single    0.930  0.020  1.080
 7CT  C3  H6   single    0.930  0.020  1.080
 7CT  C4  H7   single    0.930  0.020  1.080
 7CT  C   H8   single    0.970  0.020  1.090
 7CT  C   H9   single    0.970  0.020  1.090
 7CT  C   H10  single    0.970  0.020  1.090

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
 7CT  H1   C7  C6  122.42  3.000
 7CT  H1   C7  C8  118.16  3.000
 7CT  C6   C7  C8  119.41  3.000
 7CT  H2   C8  N1  116.01  3.000
 7CT  H2   C8  C7  119.70  3.000
 7CT  N1   C8  C7  124.29  3.000
 7CT  H3   C9  C5  118.52  3.000
 7CT  H3   C9  N1  117.39  3.000
 7CT  C5   C9  N1  124.09  3.000
 7CT  C9   N1  C8  117.36  3.000
 7CT  H4   N   S   113.07  3.000
 7CT  H4   N   C   114.63  3.000
 7CT  S    N   C   118.76  3.000
 7CT  H5   C2  C1  120.44  3.000
 7CT  H5   C2  C3  118.63  3.000
 7CT  C1   C2  C3  120.93  3.000
 7CT  H6   C3  C4  120.89  3.000
 7CT  H6   C3  C2  119.25  3.000
 7CT  C4   C3  C2  119.86  3.000
 7CT  H7   C4  C5  119.09  3.000
 7CT  H7   C4  C3  120.66  3.000
 7CT  C5   C4  C3  120.24  3.000
 7CT  C6   C5  C4  120.85  3.000
 7CT  C4   C5  C9  120.71  3.000
 7CT  C6   C5  C9  118.43  3.000
 7CT  C1   C6  C5  117.19  3.000
 7CT  C5   C6  C7  116.42  3.000
 7CT  C1   C6  C7  126.39  3.000
 7CT  S    C1  C6  121.35  3.000
 7CT  C6   C1  C2  120.91  3.000
 7CT  S    C1  C2  117.70  3.000
 7CT  H10  C   H9  108.08  3.000
 7CT  H10  C   H8  108.52  3.000
 7CT  H9   C   H8  109.16  3.000
 7CT  H10  C   N   107.58  3.000
 7CT  H9   C   N   110.07  3.000
 7CT  H8   C   N   113.29  3.000
 7CT  C1   S   O   109.23  3.000
 7CT  C1   S   N   106.55  3.000
 7CT  O    S   N   106.70  3.000
 7CT  C1   S   O1  107.17  3.000
 7CT  N    S   O1  107.03  3.000
 7CT  O    S   O1  119.49  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
 7CT  CONST_01  C2  C1  C6  C7  180.00   0.0  0
 7CT  CONST_02  C4  C5  C6  C7  180.00   0.0  0
 7CT  CONST_03  C9  C5  C6  C7    0.00   0.0  0
 7CT  CONST_04  C9  N1  C8  C7    0.00   0.0  0
 7CT  CONST_05  C1  C6  C7  C8  180.00   0.0  0
 7CT  CONST_06  C5  C6  C7  C8    0.00   0.0  0
 7CT  CONST_07  C5  C9  N1  C8    0.00   0.0  0
 7CT  CONST_08  C1  C6  C5  C9  180.00   0.0  0
 7CT  CONST_09  C3  C4  C5  C9  180.00   0.0  0
 7CT  CONST_10  C6  C7  C8  N1    0.00   0.0  0
 7CT  CONST_11  C6  C5  C9  N1    0.00   0.0  0
 7CT  CONST_12  C4  C5  C9  N1  180.00   0.0  0
 7CT  CONST_13  C5  C6  C1  C2    0.00   0.0  0
 7CT  CONST_14  C5  C4  C3  C2    0.00   0.0  0
 7CT  CONST_15  C6  C1  C2  C3    0.00   0.0  0
 7CT  CONST_16  C6  C5  C4  C3    0.00   0.0  0
 7CT  CONST_17  C1  C2  C3  C4    0.00   0.0  0
 7CT  CONST_18  C1  C6  C5  C4    0.00   0.0  0
 7CT  CONST_19  S   C1  C6  C7    0.00   0.0  0
 7CT  CONST_20  S   C1  C2  C3  180.00   0.0  0
 7CT  CONST_21  S   C1  C6  C5  180.00   0.0  0
 7CT  CONST_22  H3  C9  N1  C8  180.00   0.0  0
 7CT  CONST_23  H7  C4  C5  C9    0.00   0.0  0
 7CT  CONST_24  H2  C8  N1  C9  180.00   0.0  0
 7CT  CONST_25  H1  C7  C8  N1  180.00   0.0  0
 7CT  CONST_26  H5  C2  C3  C4  180.00   0.0  0
 7CT  CONST_27  H6  C3  C4  C5  180.00   0.0  0
 7CT  Var_01    C2  C1  S   O1    3.18  30.0  2
 7CT  Var_02    C   N   S   C1   59.06  30.0  3
 7CT  Var_03    H8  C   N   S   -66.56  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
 7CT  plan-1  C7  0.020
 7CT  plan-1  C8  0.020
 7CT  plan-1  C9  0.020
 7CT  plan-1  N1  0.020
 7CT  plan-1  C2  0.020
 7CT  plan-1  C3  0.020
 7CT  plan-1  C4  0.020
 7CT  plan-1  C5  0.020
 7CT  plan-1  C6  0.020
 7CT  plan-1  C1  0.020
 7CT  plan-1  S   0.020
 7CT  plan-1  H2  0.020
 7CT  plan-1  H3  0.020
 7CT  plan-1  H5  0.020
 7CT  plan-1  H6  0.020
 7CT  plan-1  H7  0.020
 7CT  plan-1  H1  0.020

