# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 07:08:58 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: ~{N},2,4,6-tetramethylbenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[S](=O)(=O)c1c(C)cc(C)cc1C
#
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
 7KT  7KT  ~{N},2,4,6-tetramethylbenzenesulfonamide  ligand  29  14  .  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_7KT
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
 7KT  O2   O  OS    0  -0.657  -2.0064  -1.3227  -1.1842
 7KT  S1   S  S     0   1.352  -1.7133  -0.0876  -0.4750
 7KT  O1   O  OS    0  -0.646  -2.2391   1.1508  -1.0206
 7KT  N1   N  NC1   0  -0.713  -2.3715  -0.2409   1.0289
 7KT  C1   C  CH3   0  -0.531  -2.1509   0.8316   1.9894
 7KT  C2   C  CR6   0  -0.362   0.0582   0.0517  -0.2558
 7KT  C9   C  CR6   0   0.189   0.7628  -1.1092   0.1236
 7KT  C10  C  CH3   0  -0.733   0.1536  -2.4685   0.3477
 7KT  C8   C  CR16  0  -0.375   2.1367  -1.0142   0.3029
 7KT  C6   C  CR6   0   0.159   2.8290   0.1755   0.1256
 7KT  C7   C  CH3   0  -0.724   4.3166   0.2348   0.2900
 7KT  C5   C  CR16  0  -0.378   2.1020   1.3018  -0.2242
 7KT  C3   C  CR6   0   0.180   0.7220   1.2821  -0.4173
 7KT  C4   C  CH3   0  -0.717   0.0916   2.5989  -0.7879
 7KT  H1   H  HNC1  0   0.416  -2.2526  -1.1699   1.4140
 7KT  H2   H  HCH3  0   0.258  -2.5660   1.7634   1.6132
 7KT  H3   H  HCH3  0   0.272  -2.6833   0.5710   2.9004
 7KT  H4   H  HCH3  0   0.238  -1.0976   0.9838   2.2389
 7KT  H5   H  HCH3  0   0.267  -0.1560  -2.9325  -0.5864
 7KT  H6   H  HCH3  0   0.258   0.8909  -3.1189   0.8129
 7KT  H7   H  HCH3  0   0.234  -0.7126  -2.4557   1.0069
 7KT  H8   H  HCR6  0   0.254   2.6812  -1.9048   0.5947
 7KT  H9   H  HCH3  0   0.257   4.8148  -0.0116  -0.6501
 7KT  H10  H  HCH3  0   0.249   4.6479   1.2301   0.5827
 7KT  H11  H  HCH3  0   0.250   4.6652  -0.4776   1.0367
 7KT  H12  H  HCR6  0   0.254   2.6238   2.2433  -0.3508
 7KT  H13  H  HCH3  0   0.255  -0.3405   2.5812  -1.7861
 7KT  H14  H  HCH3  0   0.249  -0.6935   2.9010  -0.0982
 7KT  H15  H  HCH3  0   0.246   0.8565   3.3724  -0.7717

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
 7KT  C7   C6   single    1.498  0.020  1.498
 7KT  C6   C8   aromatic  1.388  0.020  1.388
 7KT  C6   C5   aromatic  1.385  0.020  1.385
 7KT  C8   C9   aromatic  1.389  0.020  1.389
 7KT  C5   C3   aromatic  1.394  0.020  1.394
 7KT  C1   N1   single    1.457  0.020  1.457
 7KT  C9   C10  single    1.506  0.020  1.506
 7KT  C9   C2   aromatic  1.410  0.020  1.410
 7KT  C3   C2   aromatic  1.407  0.020  1.407
 7KT  C3   C4   single    1.506  0.020  1.506
 7KT  C2   S1   single    1.790  0.020  1.790
 7KT  N1   S1   single    1.649  0.020  1.649
 7KT  S1   O2   double    1.454  0.020  1.454
 7KT  S1   O1   double    1.452  0.020  1.452
 7KT  N1   H1   single    0.890  0.020  1.040
 7KT  C1   H2   single    0.970  0.020  1.090
 7KT  C1   H3   single    0.970  0.020  1.090
 7KT  C1   H4   single    0.970  0.020  1.090
 7KT  C10  H5   single    0.970  0.020  1.090
 7KT  C10  H6   single    0.970  0.020  1.090
 7KT  C10  H7   single    0.970  0.020  1.090
 7KT  C8   H8   single    0.930  0.020  1.080
 7KT  C7   H9   single    0.970  0.020  1.090
 7KT  C7   H10  single    0.970  0.020  1.090
 7KT  C7   H11  single    0.970  0.020  1.090
 7KT  C5   H12  single    0.930  0.020  1.080
 7KT  C4   H13  single    0.970  0.020  1.090
 7KT  C4   H14  single    0.970  0.020  1.090
 7KT  C4   H15  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
 7KT  C2   S1   N1   106.89  3.000
 7KT  N1   S1   O1   106.11  3.000
 7KT  C2   S1   O1   109.76  3.000
 7KT  O1   S1   O2   117.92  3.000
 7KT  N1   S1   O2   106.58  3.000
 7KT  C2   S1   O2   108.98  3.000
 7KT  H1   N1   C1   114.01  3.000
 7KT  H1   N1   S1   112.66  3.000
 7KT  C1   N1   S1   118.20  3.000
 7KT  H4   C1   H3   108.31  3.000
 7KT  H4   C1   H2   109.12  3.000
 7KT  H3   C1   H2   107.96  3.000
 7KT  H4   C1   N1   113.52  3.000
 7KT  H3   C1   N1   107.58  3.000
 7KT  H2   C1   N1   110.19  3.000
 7KT  C3   C2   C9   120.99  3.000
 7KT  C3   C2   S1   121.38  3.000
 7KT  C9   C2   S1   117.60  3.000
 7KT  C8   C9   C10  116.27  3.000
 7KT  C10  C9   C2   125.51  3.000
 7KT  C8   C9   C2   118.22  3.000
 7KT  H7   C10  H6   106.70  3.000
 7KT  H7   C10  H5   107.37  3.000
 7KT  H6   C10  H5   107.77  3.000
 7KT  H7   C10  C9   113.66  3.000
 7KT  H6   C10  C9   109.21  3.000
 7KT  H5   C10  C9   111.85  3.000
 7KT  H8   C8   C6   119.22  3.000
 7KT  H8   C8   C9   118.39  3.000
 7KT  C6   C8   C9   122.39  3.000
 7KT  C5   C6   C7   121.10  3.000
 7KT  C5   C6   C8   117.87  3.000
 7KT  C7   C6   C8   121.02  3.000
 7KT  H11  C7   H10  108.43  3.000
 7KT  H11  C7   H9   107.25  3.000
 7KT  H10  C7   H9   107.39  3.000
 7KT  H11  C7   C6   111.54  3.000
 7KT  H10  C7   C6   111.58  3.000
 7KT  H9   C7   C6   110.47  3.000
 7KT  H12  C5   C3   118.22  3.000
 7KT  H12  C5   C6   118.89  3.000
 7KT  C3   C5   C6   122.89  3.000
 7KT  C4   C3   C5   115.86  3.000
 7KT  C4   C3   C2   126.52  3.000
 7KT  C5   C3   C2   117.62  3.000
 7KT  H15  C4   H14  107.50  3.000
 7KT  H15  C4   H13  107.72  3.000
 7KT  H14  C4   H13  107.44  3.000
 7KT  H15  C4   C3   108.88  3.000
 7KT  H14  C4   C3   112.88  3.000
 7KT  H13  C4   C3   112.20  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
 7KT  CONST_01  C6   C8   C9  C2     0.00   0.0  0
 7KT  CONST_02  C6   C5   C3  C2     0.00   0.0  0
 7KT  CONST_03  C5   C6   C8  C9     0.00   0.0  0
 7KT  CONST_04  C5   C3   C2  C9     0.00   0.0  0
 7KT  CONST_05  C3   C5   C6  C8     0.00   0.0  0
 7KT  CONST_06  C3   C2   C9  C8     0.00   0.0  0
 7KT  CONST_07  C8   C9   C2  S1   180.00   0.0  0
 7KT  CONST_08  C5   C3   C2  S1   180.00   0.0  0
 7KT  CONST_09  C7   C6   C8  C9   180.00   0.0  0
 7KT  CONST_10  C4   C3   C2  C9   180.00   0.0  0
 7KT  CONST_11  C6   C8   C9  C10  180.00   0.0  0
 7KT  CONST_12  C3   C2   C9  C10  180.00   0.0  0
 7KT  CONST_13  C4   C3   C5  C6   180.00   0.0  0
 7KT  CONST_14  C3   C5   C6  C7   180.00   0.0  0
 7KT  CONST_15  H8   C8   C9  C2   180.00   0.0  0
 7KT  CONST_16  H12  C5   C3  C2   180.00   0.0  0
 7KT  Var_01    C9   C2   S1  O2   -42.47  30.0  2
 7KT  Var_02    H5   C10  C9  C2    71.62  30.0  2
 7KT  Var_03    H13  C4   C3  C2   -64.44  30.0  2
 7KT  Var_04    H9   C7   C6  C8    87.42  30.0  2
 7KT  Var_05    C2   S1   N1  C1    59.72  30.0  3
 7KT  Var_06    H2   C1   N1  S1    60.61  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
 7KT  plan-1  S1   0.020
 7KT  plan-1  C2   0.020
 7KT  plan-1  C9   0.020
 7KT  plan-1  C10  0.020
 7KT  plan-1  C8   0.020
 7KT  plan-1  C6   0.020
 7KT  plan-1  C7   0.020
 7KT  plan-1  C5   0.020
 7KT  plan-1  C3   0.020
 7KT  plan-1  C4   0.020
 7KT  plan-1  H8   0.020
 7KT  plan-1  H12  0.020

