# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 14:02:04 2021
#   Inital geometry file: a 87 line input string
#   Ligand name: 3-(phenylsulfonyl)benzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1cccc(c1)[S](=O)(=O)c2ccccc2
#
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
 QTA  QTA  3-(phenylsulfonyl)benzene-1-sulfonamide  ligand  30  19  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_QTA
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
 QTA  C4   C  CR6   0  -0.157  35.1668  31.8444  22.9337
 QTA  C5   C  CR16  0  -0.216  35.3262  31.6315  24.2921
 QTA  C6   C  CR6   0  -0.169  37.5508  31.7757  21.4876
 QTA  C7   C  CR16  0  -0.230  38.6283  31.4582  22.3046
 QTA  C8   C  CR16  0  -0.240  39.5848  30.5720  21.8344
 QTA  C10  C  CR16  0  -0.240  38.3791  30.3493  19.7597
 QTA  N    N  NC2   0  -0.887  35.7574  29.3623  26.6894
 QTA  C    C  CR6   0  -0.183  34.4131  30.8076  24.9323
 QTA  O    O  OS    0  -0.658  35.2005  31.7049  27.2843
 QTA  C1   C  CR16  0  -0.216  33.3640  30.2142  24.2473
 QTA  C11  C  CR16  0  -0.234  37.4139  31.2343  20.2162
 QTA  C2   C  CR16  0  -0.228  33.2278  30.4426  22.8851
 QTA  C3   C  CR16  0  -0.216  34.1251  31.2624  22.2216
 QTA  C9   C  CR16  0  -0.233  39.4608  30.0195  20.5659
 QTA  O1   O  OS    0  -0.642  33.3111  30.0623  27.1754
 QTA  O2   O  OS    0  -0.643  35.6326  33.4813  20.9390
 QTA  O3   O  OS    0  -0.643  36.9360  33.7696  23.0816
 QTA  S    S  S     0   1.369  34.5953  30.5302  26.6772
 QTA  S1   S  S     0   1.226  36.3208  32.9002  22.0853
 QTA  H1   H  HCR6  0   0.309  36.1351  32.0965  24.8401
 QTA  H2   H  HCR6  0   0.286  38.7322  31.8914  23.2902
 QTA  H3   H  HCR6  0   0.277  40.4294  30.3167  22.4598
 QTA  H4   H  HCR6  0   0.277  38.2866  29.9226  18.7704
 QTA  H5   H  HNC2  0   0.425  36.2576  29.3394  27.5732
 QTA  H6   H  HNC2  0   0.420  35.3988  28.4409  26.4599
 QTA  H7   H  HCR6  0   0.298  32.6526  29.5826  24.7611
 QTA  H8   H  HCR6  0   0.286  36.5769  31.4951  19.5827
 QTA  H9   H  HCR6  0   0.291  32.4114  29.9876  22.3426
 QTA  H10  H  HCR6  0   0.297  34.0028  31.4467  21.1628
 QTA  H11  H  HCR6  0   0.276  40.2126  29.3317  20.2025

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
 QTA  C10  C11  aromatic  1.387  0.020  1.387
 QTA  C10  C9   aromatic  1.389  0.020  1.389
 QTA  C11  C6   aromatic  1.389  0.020  1.389
 QTA  C9   C8   aromatic  1.389  0.020  1.389
 QTA  O2   S1   double    1.458  0.020  1.458
 QTA  C6   S1   single    1.770  0.020  1.770
 QTA  C6   C7   aromatic  1.389  0.020  1.389
 QTA  C8   C7   aromatic  1.386  0.020  1.386
 QTA  S1   C4   single    1.779  0.020  1.779
 QTA  S1   O3   double    1.458  0.020  1.458
 QTA  C3   C4   aromatic  1.390  0.020  1.390
 QTA  C3   C2   aromatic  1.385  0.020  1.385
 QTA  C4   C5   aromatic  1.384  0.020  1.384
 QTA  C2   C1   aromatic  1.388  0.020  1.388
 QTA  C5   C    aromatic  1.387  0.020  1.387
 QTA  C1   C    aromatic  1.386  0.020  1.386
 QTA  C    S    single    1.776  0.020  1.776
 QTA  S    N    single    1.648  0.020  1.648
 QTA  S    O    double    1.454  0.020  1.454
 QTA  S    O1   double    1.455  0.020  1.455
 QTA  C5   H1   single    0.930  0.020  1.080
 QTA  C7   H2   single    0.930  0.020  1.080
 QTA  C8   H3   single    0.930  0.020  1.080
 QTA  C10  H4   single    0.930  0.020  1.080
 QTA  N    H5   single    0.890  0.020  1.040
 QTA  N    H6   single    0.890  0.020  1.040
 QTA  C1   H7   single    0.930  0.020  1.080
 QTA  C11  H8   single    0.930  0.020  1.080
 QTA  C2   H9   single    0.930  0.020  1.080
 QTA  C3   H10  single    0.930  0.020  1.080
 QTA  C9   H11  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
 QTA  S1   C4   C3   119.36  3.000
 QTA  C3   C4   C5   121.66  3.000
 QTA  S1   C4   C5   118.98  3.000
 QTA  H1   C5   C    120.92  3.000
 QTA  H1   C5   C4   121.13  3.000
 QTA  C    C5   C4   117.95  3.000
 QTA  S1   C6   C11  119.22  3.000
 QTA  S1   C6   C7   119.05  3.000
 QTA  C11  C6   C7   121.73  3.000
 QTA  H2   C7   C8   119.92  3.000
 QTA  H2   C7   C6   121.27  3.000
 QTA  C8   C7   C6   118.81  3.000
 QTA  H3   C8   C9   120.26  3.000
 QTA  H3   C8   C7   119.58  3.000
 QTA  C9   C8   C7   120.16  3.000
 QTA  H4   C10  C9   120.27  3.000
 QTA  H4   C10  C11  119.56  3.000
 QTA  C9   C10  C11  120.17  3.000
 QTA  H6   N    H5   110.50  3.000
 QTA  H6   N    S    113.12  3.000
 QTA  H5   N    S    111.70  3.000
 QTA  S    C    C1   119.74  3.000
 QTA  S    C    C5   118.61  3.000
 QTA  C1   C    C5   121.64  3.000
 QTA  H7   C1   C2   119.87  3.000
 QTA  H7   C1   C    120.88  3.000
 QTA  C2   C1   C    119.26  3.000
 QTA  H8   C11  C10  119.98  3.000
 QTA  H8   C11  C6   121.23  3.000
 QTA  C10  C11  C6   118.79  3.000
 QTA  H9   C2   C3   119.88  3.000
 QTA  H9   C2   C1   119.84  3.000
 QTA  C3   C2   C1   120.27  3.000
 QTA  H10  C3   C2   119.78  3.000
 QTA  H10  C3   C4   121.00  3.000
 QTA  C2   C3   C4   119.22  3.000
 QTA  H11  C9   C10  119.82  3.000
 QTA  H11  C9   C8   119.84  3.000
 QTA  C10  C9   C8   120.34  3.000
 QTA  O1   S    O    118.96  3.000
 QTA  O1   S    C    107.23  3.000
 QTA  O    S    C    109.06  3.000
 QTA  O1   S    N    113.09  3.000
 QTA  O    S    N    106.02  3.000
 QTA  C    S    N    100.97  3.000
 QTA  O3   S1   O2   119.91  3.000
 QTA  O3   S1   C6   108.43  3.000
 QTA  O2   S1   C6   108.41  3.000
 QTA  O3   S1   C4   107.55  3.000
 QTA  C6   S1   C4   103.57  3.000
 QTA  O2   S1   C4   107.77  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
 QTA  CONST_01  C1   C2   C3   C4     0.00   0.0  0
 QTA  CONST_02  C1   C    C5   C4     0.00   0.0  0
 QTA  CONST_03  C2   C3   C4   C5     0.00   0.0  0
 QTA  CONST_04  C2   C1   C    C5     0.00   0.0  0
 QTA  CONST_05  C9   C10  C11  C6     0.00   0.0  0
 QTA  CONST_06  C9   C8   C7   C6     0.00   0.0  0
 QTA  CONST_07  C10  C11  C6   C7     0.00   0.0  0
 QTA  CONST_08  C10  C9   C8   C7     0.00   0.0  0
 QTA  CONST_09  C11  C10  C9   C8     0.00   0.0  0
 QTA  CONST_10  C11  C6   C7   C8     0.00   0.0  0
 QTA  CONST_11  C3   C4   C5   C      0.00   0.0  0
 QTA  CONST_12  C3   C2   C1   C      0.00   0.0  0
 QTA  CONST_13  S    C    C5   C4   180.00   0.0  0
 QTA  CONST_14  S1   C6   C7   C8   180.00   0.0  0
 QTA  CONST_15  S1   C6   C11  C10  180.00   0.0  0
 QTA  CONST_16  S1   C4   C5   C    180.00   0.0  0
 QTA  CONST_17  S1   C4   C3   C2   180.00   0.0  0
 QTA  CONST_18  S    C    C1   C2   180.00   0.0  0
 QTA  CONST_19  H9   C2   C3   C4   180.00   0.0  0
 QTA  CONST_20  H10  C3   C4   C5   180.00   0.0  0
 QTA  CONST_21  H7   C1   C    C5   180.00   0.0  0
 QTA  CONST_22  H4   C10  C11  C6   180.00   0.0  0
 QTA  CONST_23  H3   C8   C7   C6   180.00   0.0  0
 QTA  CONST_24  H8   C11  C6   C7   180.00   0.0  0
 QTA  CONST_25  H11  C9   C8   C7   180.00   0.0  0
 QTA  CONST_26  H1   C5   C    C1   180.00   0.0  0
 QTA  CONST_27  H2   C7   C6   C11  180.00   0.0  0
 QTA  Var_01    C11  C6   S1   C4    91.80  30.0  2
 QTA  Var_02    C6   S1   C4   C5    92.69  30.0  3
 QTA  Var_03    N    S    C    C5   -81.26  30.0  2
 QTA  Var_04    H5   N    S    C    156.80  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
 QTA  plan-1  C6   0.020
 QTA  plan-1  C7   0.020
 QTA  plan-1  C8   0.020
 QTA  plan-1  C10  0.020
 QTA  plan-1  C11  0.020
 QTA  plan-1  C9   0.020
 QTA  plan-1  S1   0.020
 QTA  plan-1  H2   0.020
 QTA  plan-1  H3   0.020
 QTA  plan-1  H4   0.020
 QTA  plan-1  H8   0.020
 QTA  plan-1  H11  0.020
 QTA  plan-2  C4   0.020
 QTA  plan-2  C5   0.020
 QTA  plan-2  C    0.020
 QTA  plan-2  C1   0.020
 QTA  plan-2  C2   0.020
 QTA  plan-2  C3   0.020
 QTA  plan-2  S    0.020
 QTA  plan-2  S1   0.020
 QTA  plan-2  H1   0.020
 QTA  plan-2  H7   0.020
 QTA  plan-2  H9   0.020
 QTA  plan-2  H10  0.020

