# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 12:48:43 2021
#   Inital geometry file: a 75 line input string
#   Ligand name: 4-fluoro-2-methyl-N-propylbenzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCN[S](=O)(=O)c1ccc(F)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
 QTG  QTG  4-fluoro-2-methyl-N-propylbenzene-1-sulfonamide  ligand  29  15  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QTG
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
 QTG  C4   C  CR16  0  -0.210  36.2544  31.9411  24.4604
 QTG  C5   C  CR16  0  -0.421  36.5109  32.5464  23.2421
 QTG  C6   C  CR6   0   0.569  35.6065  32.3466  22.2210
 QTG  C7   C  CR16  0  -0.460  34.4754  31.5679  22.3758
 QTG  C8   C  CR6   0   0.188  34.2046  30.9549  23.5938
 QTG  N    N  NC1   0  -0.739  34.7861  28.8400  26.0823
 QTG  C    C  CH3   0  -0.673  37.8597  26.5668  26.0923
 QTG  O    O  OS    0  -0.661  33.5556  30.8839  26.7478
 QTG  C1   C  CH2   0  -0.415  36.7167  27.3920  26.6650
 QTG  C2   C  CH2   0  -0.284  35.9303  28.0908  25.5676
 QTG  C3   C  CR6   0  -0.279  35.1189  31.1595  24.6382
 QTG  C9   C  CH3   0  -0.770  32.9838  30.0901  23.7043
 QTG  F    F  F     0  -0.304  35.8280  32.9232  21.0359
 QTG  O1   O  OS    0  -0.650  36.0462  30.7604  27.0367
 QTG  S    S  S     0   1.376  34.8568  30.4592  26.2554
 QTG  H1   H  HCR6  0   0.293  36.9520  32.0884  25.2720
 QTG  H2   H  HCR6  0   0.293  37.3912  33.1576  23.0986
 QTG  H3   H  HCR6  0   0.287  33.7984  31.4358  21.5414
 QTG  H4   H  HNC1  0   0.425  33.8664  28.4792  25.8671
 QTG  H5   H  HCH3  0   0.236  38.4264  26.0782  26.8844
 QTG  H6   H  HCH3  0   0.222  37.4922  25.7882  25.4213
 QTG  H7   H  HCH3  0   0.223  38.5550  27.1894  25.5262
 QTG  H8   H  HCH2  0   0.227  37.1064  28.1390  27.3594
 QTG  H9   H  HCH2  0   0.226  36.0399  26.7524  27.2366
 QTG  H10  H  HCH2  0   0.258  35.5409  27.3610  24.8570
 QTG  H11  H  HCH2  0   0.245  36.5896  28.7477  24.9915
 QTG  H12  H  HCH3  0   0.260  33.2553  29.0331  23.7302
 QTG  H13  H  HCH3  0   0.265  32.3988  30.3063  24.5954
 QTG  H14  H  HCH3  0   0.271  32.3381  30.2311  22.8406

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
 QTG  F   C6   single    1.336  0.020  1.336
 QTG  C6  C7   aromatic  1.382  0.020  1.382
 QTG  C6  C5   aromatic  1.379  0.020  1.379
 QTG  C7  C8   aromatic  1.390  0.020  1.390
 QTG  C5  C4   aromatic  1.384  0.020  1.384
 QTG  C8  C9   single    1.500  0.020  1.500
 QTG  C8  C3   aromatic  1.403  0.020  1.403
 QTG  C4  C3   aromatic  1.390  0.020  1.390
 QTG  C3  S    single    1.782  0.020  1.782
 QTG  C2  N    single    1.461  0.020  1.461
 QTG  C2  C1   single    1.520  0.020  1.520
 QTG  C   C1   single    1.522  0.020  1.522
 QTG  S   N    single    1.630  0.020  1.630
 QTG  S   O    double    1.455  0.020  1.455
 QTG  S   O1   double    1.455  0.020  1.455
 QTG  C4  H1   single    0.930  0.020  1.080
 QTG  C5  H2   single    0.930  0.020  1.080
 QTG  C7  H3   single    0.930  0.020  1.080
 QTG  N   H4   single    0.890  0.020  1.040
 QTG  C   H5   single    0.970  0.020  1.090
 QTG  C   H6   single    0.970  0.020  1.090
 QTG  C   H7   single    0.970  0.020  1.090
 QTG  C1  H8   single    0.970  0.020  1.090
 QTG  C1  H9   single    0.970  0.020  1.090
 QTG  C2  H10  single    0.970  0.020  1.090
 QTG  C2  H11  single    0.970  0.020  1.090
 QTG  C9  H12  single    0.970  0.020  1.090
 QTG  C9  H13  single    0.970  0.020  1.090
 QTG  C9  H14  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
 QTG  H1   C4  C3   120.54  3.000
 QTG  H1   C4  C5   118.80  3.000
 QTG  C3   C4  C5   120.65  3.000
 QTG  H2   C5  C6   121.18  3.000
 QTG  H2   C5  C4   120.99  3.000
 QTG  C6   C5  C4   117.83  3.000
 QTG  F    C6  C7   118.56  3.000
 QTG  C7   C6  C5   122.38  3.000
 QTG  F    C6  C5   119.05  3.000
 QTG  H3   C7  C8   119.98  3.000
 QTG  H3   C7  C6   119.62  3.000
 QTG  C8   C7  C6   120.40  3.000
 QTG  C9   C8  C3   124.03  3.000
 QTG  C3   C8  C7   117.45  3.000
 QTG  C9   C8  C7   118.51  3.000
 QTG  H4   N   S    114.61  3.000
 QTG  H4   N   C2   117.02  3.000
 QTG  S    N   C2   120.84  3.000
 QTG  H7   C   H6   107.61  3.000
 QTG  H7   C   H5   107.55  3.000
 QTG  H6   C   H5   107.58  3.000
 QTG  H7   C   C1   111.37  3.000
 QTG  H6   C   C1   111.42  3.000
 QTG  H5   C   C1   111.12  3.000
 QTG  H9   C1  H8   106.78  3.000
 QTG  H9   C1  C2   109.05  3.000
 QTG  H8   C1  C2   109.22  3.000
 QTG  H9   C1  C    110.17  3.000
 QTG  H8   C1  C    110.02  3.000
 QTG  C2   C1  C    111.48  3.000
 QTG  H11  C2  H10  105.89  3.000
 QTG  H11  C2  C1   110.13  3.000
 QTG  H10  C2  C1   110.33  3.000
 QTG  H11  C2  N    110.45  3.000
 QTG  H10  C2  N    107.04  3.000
 QTG  C1   C2  N    112.73  3.000
 QTG  S    C3  C8   121.49  3.000
 QTG  S    C3  C4   117.21  3.000
 QTG  C8   C3  C4   121.28  3.000
 QTG  H14  C9  H13  107.79  3.000
 QTG  H14  C9  H12  106.98  3.000
 QTG  H13  C9  H12  107.87  3.000
 QTG  H14  C9  C8   110.48  3.000
 QTG  H13  C9  C8   112.55  3.000
 QTG  H12  C9  C8   110.95  3.000
 QTG  O1   S   C3   106.61  3.000
 QTG  O1   S   O    119.29  3.000
 QTG  C3   S   O    108.91  3.000
 QTG  O1   S   N    107.35  3.000
 QTG  O    S   N    106.69  3.000
 QTG  C3   S   N    107.49  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
 QTG  CONST_01  C7   C6  C5  C4     0.00   0.0  0
 QTG  CONST_02  C7   C8  C3  C4     0.00   0.0  0
 QTG  CONST_03  C8   C7  C6  C5     0.00   0.0  0
 QTG  CONST_04  C8   C3  C4  C5     0.00   0.0  0
 QTG  CONST_05  C3   C8  C7  C6     0.00   0.0  0
 QTG  CONST_06  C3   C4  C5  C6     0.00   0.0  0
 QTG  CONST_07  F    C6  C5  C4   180.00   0.0  0
 QTG  CONST_08  C9   C8  C3  C4   180.00   0.0  0
 QTG  CONST_09  S    C3  C4  C5   180.00   0.0  0
 QTG  CONST_10  C9   C8  C7  C6   180.00   0.0  0
 QTG  CONST_11  S    C3  C8  C7   180.00   0.0  0
 QTG  CONST_12  F    C6  C7  C8   180.00   0.0  0
 QTG  CONST_13  H3   C7  C6  C5   180.00   0.0  0
 QTG  CONST_14  H1   C4  C5  C6   180.00   0.0  0
 QTG  CONST_15  H2   C5  C6  C7   180.00   0.0  0
 QTG  Var_01    N    S   C3  C4  -121.49  30.0  2
 QTG  Var_02    H12  C9  C8  C7   106.17  30.0  2
 QTG  Var_03    C3   S   N   C2    61.76  30.0  1
 QTG  Var_04    C    C1  C2  N    177.24  30.0  3
 QTG  Var_05    S    N   C2  C1   101.62  30.0  3
 QTG  Var_06    H5   C   C1  C2   179.32  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
 QTG  plan-1  C4  0.020
 QTG  plan-1  C5  0.020
 QTG  plan-1  C6  0.020
 QTG  plan-1  C7  0.020
 QTG  plan-1  C8  0.020
 QTG  plan-1  C3  0.020
 QTG  plan-1  C9  0.020
 QTG  plan-1  F   0.020
 QTG  plan-1  S   0.020
 QTG  plan-1  H1  0.020
 QTG  plan-1  H2  0.020
 QTG  plan-1  H3  0.020

