# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 14:03:12 2021
#   Inital geometry file: a 79 line input string
#   Ligand name: 4-phenoxybenzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(Oc2ccccc2)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
 QTD  QTD  4-phenoxybenzene-1-sulfonamide  ligand  28  17  .  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_QTD
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
 QTD  C4   C  CR6   0   0.297  32.6325  31.2957  20.3879
 QTD  C5   C  CR16  0  -0.296  32.2210  32.6195  20.4155
 QTD  C6   C  CR16  0  -0.253  31.0247  32.9660  19.8028
 QTD  C7   C  CR16  0  -0.254  30.2522  31.9980  19.1734
 QTD  C8   C  CR16  0  -0.253  30.6799  30.6771  19.1541
 QTD  C10  C  CR16  0  -0.318  35.1985  30.4479  22.7720
 QTD  N    N  NC2   0  -0.886  34.8703  28.2568  26.6620
 QTD  C    C  CR6   0  -0.231  34.2722  30.1876  24.9649
 QTD  O    O  OS    0  -0.654  33.2731  30.1717  27.3782
 QTD  C1   C  CR16  0  -0.222  33.0028  30.4495  24.4769
 QTD  C11  C  CR16  0  -0.205  35.3743  30.1870  24.1133
 QTD  C2   C  CR16  0  -0.335  32.8203  30.7111  23.1274
 QTD  C3   C  CR6   0   0.387  33.9196  30.7106  22.2753
 QTD  C9   C  CR16  0  -0.301  31.8736  30.3174  19.7659
 QTD  O1   O  OS    0  -0.670  35.7330  30.5337  27.1332
 QTD  O2   O  O2    0  -0.503  33.8420  30.9483  20.9484
 QTD  H1   H  HCR6  0   0.278  32.8295  33.3702  20.9040
 QTD  H2   H  HCR6  0   0.267  30.6981  33.9974  19.8169
 QTD  H3   H  HCR6  0   0.263  29.3212  32.2736  18.6965
 QTD  H4   H  HCR6  0   0.266  30.0837  29.9196  18.6628
 QTD  H5   H  HCR6  0   0.286  36.0467  30.4536  22.1003
 QTD  H6   H  HNC2  0   0.418  35.2891  27.9607  27.5393
 QTD  H7   H  HNC2  0   0.414  34.0585  27.6843  26.4536
 QTD  H8   H  HCR6  0   0.288  32.1445  30.4526  25.1343
 QTD  H9   H  HCR6  0   0.288  36.3685  29.9849  24.4886
 QTD  H10  H  HCR6  0   0.293  31.8231  30.9133  22.7623
 QTD  H11  H  HCR6  0   0.276  32.2143  29.2899  19.7531
 QTD  S    S  S     0   1.360  34.5172  29.8716  26.6806

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
 QTD  C8   C9   aromatic  1.389  0.020  1.389
 QTD  C8   C7   aromatic  1.389  0.020  1.389
 QTD  C9   C4   aromatic  1.386  0.020  1.386
 QTD  C7   C6   aromatic  1.389  0.020  1.389
 QTD  C4   O2   single    1.378  0.020  1.378
 QTD  C4   C5   aromatic  1.387  0.020  1.387
 QTD  C6   C5   aromatic  1.388  0.020  1.388
 QTD  O2   C3   single    1.350  0.020  1.350
 QTD  C3   C10  aromatic  1.397  0.020  1.397
 QTD  C3   C2   aromatic  1.391  0.020  1.391
 QTD  C10  C11  aromatic  1.378  0.020  1.378
 QTD  C2   C1   aromatic  1.387  0.020  1.387
 QTD  C11  C    aromatic  1.393  0.020  1.393
 QTD  C1   C    aromatic  1.385  0.020  1.385
 QTD  C    S    single    1.762  0.020  1.762
 QTD  S    O1   double    1.456  0.020  1.456
 QTD  S    N    single    1.653  0.020  1.653
 QTD  S    O    double    1.458  0.020  1.458
 QTD  C5   H1   single    0.930  0.020  1.080
 QTD  C6   H2   single    0.930  0.020  1.080
 QTD  C7   H3   single    0.930  0.020  1.080
 QTD  C8   H4   single    0.930  0.020  1.080
 QTD  C10  H5   single    0.930  0.020  1.080
 QTD  N    H6   single    0.890  0.020  1.040
 QTD  N    H7   single    0.890  0.020  1.040
 QTD  C1   H8   single    0.930  0.020  1.080
 QTD  C11  H9   single    0.930  0.020  1.080
 QTD  C2   H10  single    0.930  0.020  1.080
 QTD  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
 QTD  O2   C4   C9   119.04  3.000
 QTD  O2   C4   C5   119.55  3.000
 QTD  C9   C4   C5   121.37  3.000
 QTD  H1   C5   C6   120.70  3.000
 QTD  H1   C5   C4   120.27  3.000
 QTD  C6   C5   C4   119.03  3.000
 QTD  H2   C6   C7   120.16  3.000
 QTD  H2   C6   C5   119.49  3.000
 QTD  C7   C6   C5   120.35  3.000
 QTD  H3   C7   C8   120.09  3.000
 QTD  H3   C7   C6   120.05  3.000
 QTD  C8   C7   C6   119.86  3.000
 QTD  H4   C8   C9   119.49  3.000
 QTD  H4   C8   C7   120.17  3.000
 QTD  C9   C8   C7   120.33  3.000
 QTD  H5   C10  C3   119.73  3.000
 QTD  H5   C10  C11  120.36  3.000
 QTD  C3   C10  C11  119.91  3.000
 QTD  H7   N    H6   110.02  3.000
 QTD  H7   N    S    112.49  3.000
 QTD  H6   N    S    111.28  3.000
 QTD  S    C    C11  119.04  3.000
 QTD  S    C    C1   120.30  3.000
 QTD  C11  C    C1   120.66  3.000
 QTD  H8   C1   C2   119.13  3.000
 QTD  H8   C1   C    120.93  3.000
 QTD  C2   C1   C    119.95  3.000
 QTD  H9   C11  C    121.01  3.000
 QTD  H9   C11  C10  119.37  3.000
 QTD  C    C11  C10  119.62  3.000
 QTD  H10  C2   C3   121.49  3.000
 QTD  H10  C2   C1   119.03  3.000
 QTD  C3   C2   C1   119.48  3.000
 QTD  O2   C3   C2   123.82  3.000
 QTD  C2   C3   C10  120.39  3.000
 QTD  O2   C3   C10  115.80  3.000
 QTD  H11  C9   C8   120.74  3.000
 QTD  H11  C9   C4   120.20  3.000
 QTD  C8   C9   C4   119.05  3.000
 QTD  C3   O2   C4   119.65  3.000
 QTD  O1   S    O    118.05  3.000
 QTD  O    S    C    108.09  3.000
 QTD  O1   S    C    109.71  3.000
 QTD  O    S    N    112.88  3.000
 QTD  O1   S    N    105.62  3.000
 QTD  C    S    N    101.18  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
 QTD  CONST_01  C7   C8   C9   C4      0.00   0.0  0
 QTD  CONST_02  C7   C6   C5   C4      0.00   0.0  0
 QTD  CONST_03  C8   C9   C4   C5      0.00   0.0  0
 QTD  CONST_04  C8   C7   C6   C5      0.00   0.0  0
 QTD  CONST_05  C9   C8   C7   C6      0.00   0.0  0
 QTD  CONST_06  C9   C4   C5   C6      0.00   0.0  0
 QTD  CONST_07  C1   C2   C3   C10     0.00   0.0  0
 QTD  CONST_08  C1   C    C11  C10     0.00   0.0  0
 QTD  CONST_09  C3   C10  C11  C       0.00   0.0  0
 QTD  CONST_10  C3   C2   C1   C       0.00   0.0  0
 QTD  CONST_11  C2   C3   C10  C11     0.00   0.0  0
 QTD  CONST_12  C2   C1   C    C11     0.00   0.0  0
 QTD  CONST_13  O2   C4   C5   C6    180.00   0.0  0
 QTD  CONST_14  O2   C4   C9   C8    180.00   0.0  0
 QTD  CONST_15  S    C    C11  C10   180.00   0.0  0
 QTD  CONST_16  O2   C3   C2   C1    180.00   0.0  0
 QTD  CONST_17  O2   C3   C10  C11   180.00   0.0  0
 QTD  CONST_18  S    C    C1   C2    180.00   0.0  0
 QTD  CONST_19  H4   C8   C9   C4    180.00   0.0  0
 QTD  CONST_20  H2   C6   C5   C4    180.00   0.0  0
 QTD  CONST_21  H11  C9   C4   C5    180.00   0.0  0
 QTD  CONST_22  H3   C7   C6   C5    180.00   0.0  0
 QTD  CONST_23  H1   C5   C6   C7    180.00   0.0  0
 QTD  CONST_24  H10  C2   C3   C10   180.00   0.0  0
 QTD  CONST_25  H5   C10  C11  C     180.00   0.0  0
 QTD  CONST_26  H9   C11  C    C1    180.00   0.0  0
 QTD  CONST_27  H8   C1   C    C11   180.00   0.0  0
 QTD  Var_01    C10  C3   O2   C4   -176.10  30.0  2
 QTD  Var_02    C9   C4   O2   C3    -98.18  30.0  2
 QTD  Var_03    C11  C    S    N     -71.62  30.0  1
 QTD  Var_04    H6   N    S    C     164.29  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
 QTD  plan-1  C4   0.020
 QTD  plan-1  C5   0.020
 QTD  plan-1  C6   0.020
 QTD  plan-1  C7   0.020
 QTD  plan-1  C8   0.020
 QTD  plan-1  C9   0.020
 QTD  plan-1  O2   0.020
 QTD  plan-1  H1   0.020
 QTD  plan-1  H2   0.020
 QTD  plan-1  H3   0.020
 QTD  plan-1  H4   0.020
 QTD  plan-1  H11  0.020
 QTD  plan-2  C10  0.020
 QTD  plan-2  C    0.020
 QTD  plan-2  C1   0.020
 QTD  plan-2  C11  0.020
 QTD  plan-2  C2   0.020
 QTD  plan-2  C3   0.020
 QTD  plan-2  O2   0.020
 QTD  plan-2  H5   0.020
 QTD  plan-2  H8   0.020
 QTD  plan-2  H9   0.020
 QTD  plan-2  H10  0.020
 QTD  plan-2  S    0.020

