# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 16:59:41 2022
#   Inital geometry file: a 69 line input string
#   Ligand name: ~{N},~{N},4-trimethylbenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)[S](=O)(=O)c1ccc(C)cc1
#
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
 V1E  V1E  ~{N},~{N},4-trimethylbenzenesulfonamide  ligand  26  13  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_V1E
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
 V1E  C01  C  CH3   0  -0.536  -18.0893  -21.1795  -2.0278
 V1E  C05  C  CR6   0  -0.221  -17.0682  -20.9707   1.0944
 V1E  C06  C  CR16  0  -0.215  -16.9383  -21.9956   2.0240
 V1E  C07  C  CR16  0  -0.287  -17.7881  -22.0302   3.1170
 V1E  C08  C  CR6   0   0.111  -18.7703  -21.0579   3.2986
 V1E  C09  C  CR16  0  -0.286  -18.8716  -20.0329   2.3589
 V1E  C10  C  CR16  0  -0.217  -18.0305  -19.9812   1.2598
 V1E  C11  C  CH3   0  -0.719  -19.7120  -21.1279   4.4618
 V1E  C13  C  CH3   0  -0.536  -17.0567  -23.2429  -1.2455
 V1E  N02  N  N     0  -0.536  -16.8875  -21.8184  -1.5047
 V1E  O04  O  OS    0  -0.651  -15.9417  -19.6010  -0.8331
 V1E  O12  O  OS    0  -0.651  -14.8441  -21.7237  -0.0617
 V1E  S03  S  S     0   1.366  -16.0512  -20.9683  -0.3525
 V1E  H1   H  HCH3  0   0.267  -17.8927  -20.1480  -2.3047
 V1E  H2   H  HCH3  0   0.266  -18.3846  -21.7165  -2.9276
 V1E  H3   H  HCH3  0   0.235  -18.9262  -21.2105  -1.3221
 V1E  H4   H  HCR6  0   0.281  -16.1785  -22.7568   1.9088
 V1E  H5   H  HCR6  0   0.262  -17.6798  -22.8263   3.8433
 V1E  H6   H  HCR6  0   0.262  -19.6188  -19.2598   2.4903
 V1E  H7   H  HCR6  0   0.282  -18.1248  -19.1705   0.5498
 V1E  H8   H  HCH3  0   0.257  -20.6057  -21.6952   4.1941
 V1E  H9   H  HCH3  0   0.250  -19.2563  -21.6246   5.3171
 V1E  H10  H  HCH3  0   0.250  -20.0385  -20.1365   4.7731
 V1E  H11  H  HCH3  0   0.266  -16.1165  -23.6994  -0.9500
 V1E  H12  H  HCH3  0   0.235  -17.8123  -23.4436  -0.4790
 V1E  H13  H  HCH3  0   0.267  -17.3782  -23.7146  -2.1725

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
 V1E  C01  N02  single    1.458  0.020  1.458
 V1E  N02  C13  single    1.458  0.020  1.458
 V1E  N02  S03  single    1.658  0.020  1.658
 V1E  O04  S03  double    1.453  0.020  1.453
 V1E  S03  O12  double    1.453  0.020  1.453
 V1E  S03  C05  single    1.769  0.020  1.769
 V1E  C05  C10  aromatic  1.390  0.020  1.390
 V1E  C05  C06  aromatic  1.390  0.020  1.390
 V1E  C10  C09  aromatic  1.385  0.020  1.385
 V1E  C06  C07  aromatic  1.385  0.020  1.385
 V1E  C09  C08  aromatic  1.394  0.020  1.394
 V1E  C07  C08  aromatic  1.394  0.020  1.394
 V1E  C08  C11  single    1.498  0.020  1.498
 V1E  C01  H1   single    0.970  0.020  1.090
 V1E  C01  H2   single    0.970  0.020  1.090
 V1E  C01  H3   single    0.970  0.020  1.090
 V1E  C06  H4   single    0.930  0.020  1.080
 V1E  C07  H5   single    0.930  0.020  1.080
 V1E  C09  H6   single    0.930  0.020  1.080
 V1E  C10  H7   single    0.930  0.020  1.080
 V1E  C11  H8   single    0.970  0.020  1.090
 V1E  C11  H9   single    0.970  0.020  1.090
 V1E  C11  H10  single    0.970  0.020  1.090
 V1E  C13  H11  single    0.970  0.020  1.090
 V1E  C13  H12  single    0.970  0.020  1.090
 V1E  C13  H13  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
 V1E  H3   C01  H2   108.14  3.000
 V1E  H3   C01  H1   109.24  3.000
 V1E  H2   C01  H1   107.87  3.000
 V1E  H3   C01  N02  112.72  3.000
 V1E  H2   C01  N02  107.69  3.000
 V1E  H1   C01  N02  111.01  3.000
 V1E  S03  C05  C10  119.64  3.000
 V1E  C10  C05  C06  120.67  3.000
 V1E  S03  C05  C06  119.63  3.000
 V1E  H4   C06  C07  119.83  3.000
 V1E  H4   C06  C05  120.89  3.000
 V1E  C07  C06  C05  119.27  3.000
 V1E  H5   C07  C08  119.72  3.000
 V1E  H5   C07  C06  119.10  3.000
 V1E  C08  C07  C06  121.18  3.000
 V1E  C11  C08  C09  120.79  3.000
 V1E  C11  C08  C07  120.76  3.000
 V1E  C09  C08  C07  118.44  3.000
 V1E  H6   C09  C10  119.25  3.000
 V1E  H6   C09  C08  119.55  3.000
 V1E  C10  C09  C08  121.21  3.000
 V1E  H7   C10  C09  119.73  3.000
 V1E  H7   C10  C05  121.04  3.000
 V1E  C09  C10  C05  119.23  3.000
 V1E  H10  C11  H9   108.43  3.000
 V1E  H10  C11  H8   107.32  3.000
 V1E  H9   C11  H8   107.34  3.000
 V1E  H10  C11  C08  111.58  3.000
 V1E  H9   C11  C08  111.60  3.000
 V1E  H8   C11  C08  110.39  3.000
 V1E  H13  C13  H12  108.23  3.000
 V1E  H13  C13  H11  107.77  3.000
 V1E  H12  C13  H11  109.26  3.000
 V1E  H13  C13  N02  107.83  3.000
 V1E  H12  C13  N02  112.57  3.000
 V1E  H11  C13  N02  111.01  3.000
 V1E  S03  N02  C13  115.85  3.000
 V1E  S03  N02  C01  116.12  3.000
 V1E  C13  N02  C01  113.35  3.000
 V1E  O12  S03  O04  119.50  3.000
 V1E  O12  S03  N02  106.94  3.000
 V1E  O04  S03  N02  106.89  3.000
 V1E  O12  S03  C05  108.26  3.000
 V1E  O04  S03  C05  108.37  3.000
 V1E  N02  S03  C05  106.13  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
 V1E  CONST_01  C08  C09  C10  C05     0.00   0.0  0
 V1E  CONST_02  C08  C07  C06  C05     0.00   0.0  0
 V1E  CONST_03  C09  C10  C05  C06     0.00   0.0  0
 V1E  CONST_04  C09  C08  C07  C06     0.00   0.0  0
 V1E  CONST_05  C10  C05  C06  C07     0.00   0.0  0
 V1E  CONST_06  C10  C09  C08  C07     0.00   0.0  0
 V1E  CONST_07  C11  C08  C07  C06   180.00   0.0  0
 V1E  CONST_08  S03  C05  C06  C07   180.00   0.0  0
 V1E  CONST_09  S03  C05  C10  C09   180.00   0.0  0
 V1E  CONST_10  C11  C08  C09  C10   180.00   0.0  0
 V1E  CONST_11  H6   C09  C10  C05   180.00   0.0  0
 V1E  CONST_12  H5   C07  C06  C05   180.00   0.0  0
 V1E  CONST_13  H7   C10  C05  C06   180.00   0.0  0
 V1E  CONST_14  H4   C06  C07  C08   180.00   0.0  0
 V1E  Var_01    N02  S03  C05  C06    89.76  30.0  2
 V1E  Var_02    H8   C11  C08  C07   -90.30  30.0  2
 V1E  Var_03    C05  S03  N02  C01    69.49  30.0  3
 V1E  Var_04    H11  C13  N02  C01   174.50  30.0  3
 V1E  Var_05    H1   C01  N02  C13  -174.04  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
 V1E  plan-1  C05  0.020
 V1E  plan-1  C06  0.020
 V1E  plan-1  C07  0.020
 V1E  plan-1  C08  0.020
 V1E  plan-1  C09  0.020
 V1E  plan-1  C10  0.020
 V1E  plan-1  C11  0.020
 V1E  plan-1  S03  0.020
 V1E  plan-1  H4   0.020
 V1E  plan-1  H5   0.020
 V1E  plan-1  H6   0.020
 V1E  plan-1  H7   0.020

