# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 02:48:13 2020
#   Inital geometry file: a 106 line input string
#   Ligand name: 6-methoxy-1-(4-sulfamoylbenzoyl)quinolinium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2c(ccc[n+]2C(=O)c3ccc(cc3)[S](N)(=O)=O)c1
#
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
 DF5  DF5  6-methoxy-1-(4-sulfamoylbenzoyl)quinolinium  ligand  39  24  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_DF5
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
 DF5  O2   O  OS    0  -0.639  -5.5511  -0.3480  -0.5806
 DF5  S    S  S     0   1.374  -4.5510  -0.7796   0.3818
 DF5  O1   O  OS    0  -0.654  -4.8003  -0.5980   1.8019
 DF5  N1   N  NC2   0  -0.888  -4.1156  -2.3511   0.1821
 DF5  C2   C  CR6   0  -0.186  -3.0304   0.0523  -0.0318
 DF5  C1   C  CR16  0  -0.221  -2.8907   0.6518  -1.2739
 DF5  C3   C  CR16  0  -0.196  -2.0175   0.0905   0.9160
 DF5  C4   C  CR16  0  -0.242  -0.8331   0.7325   0.6084
 DF5  C5   C  CR6   0  -0.047  -0.6752   1.3376  -0.6390
 DF5  C    C  CR16  0  -0.223  -1.7069   1.3016  -1.5754
 DF5  C6   C  C     0   0.498   0.5472   2.0697  -0.9980
 DF5  O    O  O     0  -0.281   0.6737   2.8450  -1.8919
 DF5  N    N  NR6   1  -0.587   1.7096   1.8356  -0.1197
 DF5  C10  C  CR66  0   0.362   2.3393   0.6125  -0.1081
 DF5  C15  C  CR16  0  -0.251   1.9576  -0.4332  -0.9566
 DF5  C14  C  CR16  0  -0.357   2.6194  -1.6314  -0.8980
 DF5  C13  C  CR6   0   0.434   3.6895  -1.8382   0.0032
 DF5  O3   O  O2    0  -0.457   4.3576  -2.9868   0.1025
 DF5  C16  C  CH3   0  -0.448   4.0244  -4.0661  -0.7581
 DF5  C12  C  CR16  0  -0.413   4.0838  -0.8052   0.8259
 DF5  C11  C  CR66  0   0.084   3.4229   0.4299   0.7817
 DF5  C9   C  CR16  0  -0.116   3.8204   1.5140   1.5921
 DF5  C8   C  CR16  0  -0.341   3.1752   2.7193   1.5093
 DF5  C7   C  CR16  0   0.068   2.1089   2.8551   0.6309
 DF5  H1   H  HNC2  0   0.424  -4.1879  -2.6774  -0.7753
 DF5  H2   H  HNC2  0   0.427  -4.5959  -2.9725   0.8246
 DF5  H3   H  HCR6  0   0.301  -3.6870   0.6220  -2.0036
 DF5  H4   H  HCR6  0   0.304  -2.1387  -0.3686   1.8874
 DF5  H5   H  HCR6  0   0.291  -0.0552   0.7646   1.3586
 DF5  H6   H  HCR6  0   0.296  -1.5893   1.7722  -2.5419
 DF5  H7   H  HCR6  0   0.313   1.1583  -0.3232  -1.6756
 DF5  H8   H  HCR6  0   0.317   2.3006  -2.4168  -1.5683
 DF5  H9   H  HCH3  0   0.241   2.9990  -4.4076  -0.6022
 DF5  H10  H  HCH3  0   0.242   4.1618  -3.8016  -1.8086
 DF5  H11  H  HCH3  0   0.272   4.7053  -4.8737  -0.5056
 DF5  H12  H  HCR6  0   0.295   4.9132  -0.9351   1.5094
 DF5  H13  H  HCR6  0   0.317   4.6471   1.3848   2.2782
 DF5  H14  H  HCR6  0   0.320   3.4641   3.5644   2.1147
 DF5  H15  H  HCR6  0   0.368   1.5550   3.7789   0.5444

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
 DF5  C16  O3   single    1.420  0.020  1.420
 DF5  O3   C13  single    1.333  0.020  1.333
 DF5  C14  C13  aromatic  1.414  0.020  1.414
 DF5  C14  C15  aromatic  1.370  0.020  1.370
 DF5  C13  C12  aromatic  1.378  0.020  1.378
 DF5  C15  C10  aromatic  1.400  0.020  1.400
 DF5  C12  C11  aromatic  1.402  0.020  1.402
 DF5  C10  C11  aromatic  1.414  0.020  1.414
 DF5  C10  N    aromatic  1.376  0.020  1.376
 DF5  C11  C9   aromatic  1.411  0.020  1.411
 DF5  O    C6   double    1.190  0.020  1.190
 DF5  N    C6   single    1.476  0.020  1.476
 DF5  N    C7   aromatic  1.328  0.020  1.328
 DF5  C6   C5   single    1.469  0.020  1.469
 DF5  C9   C8   aromatic  1.370  0.020  1.370
 DF5  C5   C    aromatic  1.394  0.020  1.394
 DF5  C5   C4   aromatic  1.395  0.020  1.395
 DF5  C7   C8   aromatic  1.388  0.020  1.388
 DF5  C    C1   aromatic  1.384  0.020  1.384
 DF5  C4   C3   aromatic  1.382  0.020  1.382
 DF5  C1   C2   aromatic  1.386  0.020  1.386
 DF5  C3   C2   aromatic  1.388  0.020  1.388
 DF5  C2   S    single    1.782  0.020  1.782
 DF5  N1   S    single    1.643  0.020  1.643
 DF5  O2   S    double    1.454  0.020  1.454
 DF5  S    O1   double    1.453  0.020  1.453
 DF5  N1   H1   single    0.890  0.020  1.040
 DF5  N1   H2   single    0.890  0.020  1.040
 DF5  C1   H3   single    0.930  0.020  1.080
 DF5  C3   H4   single    0.930  0.020  1.080
 DF5  C4   H5   single    0.930  0.020  1.080
 DF5  C    H6   single    0.930  0.020  1.080
 DF5  C15  H7   single    0.930  0.020  1.080
 DF5  C14  H8   single    0.930  0.020  1.080
 DF5  C16  H9   single    0.970  0.020  1.090
 DF5  C16  H10  single    0.970  0.020  1.090
 DF5  C16  H11  single    0.970  0.020  1.090
 DF5  C12  H12  single    0.930  0.020  1.080
 DF5  C9   H13  single    0.930  0.020  1.080
 DF5  C8   H14  single    0.930  0.020  1.080
 DF5  C7   H15  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
 DF5  C2   S    N1   101.08  3.000
 DF5  N1   S    O1   106.49  3.000
 DF5  C2   S    O1   108.35  3.000
 DF5  O1   S    O2   119.46  3.000
 DF5  N1   S    O2   112.70  3.000
 DF5  C2   S    O2   107.15  3.000
 DF5  H2   N1   H1   111.52  3.000
 DF5  H2   N1   S    112.54  3.000
 DF5  H1   N1   S    113.81  3.000
 DF5  C3   C2   C1   121.77  3.000
 DF5  C3   C2   S    118.50  3.000
 DF5  C1   C2   S    119.73  3.000
 DF5  H3   C1   C    119.76  3.000
 DF5  H3   C1   C2   121.26  3.000
 DF5  C    C1   C2   118.98  3.000
 DF5  H4   C3   C4   119.56  3.000
 DF5  H4   C3   C2   121.34  3.000
 DF5  C4   C3   C2   119.10  3.000
 DF5  H5   C4   C5   121.74  3.000
 DF5  H5   C4   C3   118.42  3.000
 DF5  C5   C4   C3   119.83  3.000
 DF5  C6   C5   C    117.68  3.000
 DF5  C    C5   C4   120.37  3.000
 DF5  C6   C5   C4   121.91  3.000
 DF5  H6   C    C5   120.58  3.000
 DF5  H6   C    C1   119.49  3.000
 DF5  C5   C    C1   119.94  3.000
 DF5  N    C6   O    117.82  3.000
 DF5  N    C6   C5   115.52  3.000
 DF5  O    C6   C5   126.62  3.000
 DF5  C7   N    C10  122.71  3.000
 DF5  C7   N    C6   116.85  3.000
 DF5  C10  N    C6   120.44  3.000
 DF5  C11  C10  C15  119.61  3.000
 DF5  C11  C10  N    118.09  3.000
 DF5  C15  C10  N    122.30  3.000
 DF5  H7   C15  C14  118.34  3.000
 DF5  H7   C15  C10  121.94  3.000
 DF5  C14  C15  C10  119.71  3.000
 DF5  H8   C14  C13  120.81  3.000
 DF5  H8   C14  C15  117.81  3.000
 DF5  C13  C14  C15  121.38  3.000
 DF5  C12  C13  O3   117.27  3.000
 DF5  C12  C13  C14  119.16  3.000
 DF5  O3   C13  C14  123.57  3.000
 DF5  C16  O3   C13  119.50  3.000
 DF5  H11  C16  H10  108.96  3.000
 DF5  H11  C16  H9   108.85  3.000
 DF5  H10  C16  H9   109.35  3.000
 DF5  H11  C16  O3   106.09  3.000
 DF5  H10  C16  O3   111.68  3.000
 DF5  H9   C16  O3   111.80  3.000
 DF5  H12  C12  C11  119.14  3.000
 DF5  H12  C12  C13  120.41  3.000
 DF5  C11  C12  C13  120.45  3.000
 DF5  C9   C11  C12  121.75  3.000
 DF5  C9   C11  C10  118.57  3.000
 DF5  C12  C11  C10  119.67  3.000
 DF5  H13  C9   C8   120.22  3.000
 DF5  H13  C9   C11  119.19  3.000
 DF5  C8   C9   C11  120.59  3.000
 DF5  H14  C8   C7   118.95  3.000
 DF5  H14  C8   C9   121.96  3.000
 DF5  C7   C8   C9   119.09  3.000
 DF5  H15  C7   C8   121.87  3.000
 DF5  H15  C7   N    117.20  3.000
 DF5  C8   C7   N    120.91  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
 DF5  CONST_01  C5   C    C1   C2      0.00   0.0  0
 DF5  CONST_02  C5   C4   C3   C2      0.00   0.0  0
 DF5  CONST_03  C4   C5   C    C1      0.00   0.0  0
 DF5  CONST_04  C4   C3   C2   C1      0.00   0.0  0
 DF5  CONST_05  C    C5   C4   C3      0.00   0.0  0
 DF5  CONST_06  C    C1   C2   C3      0.00   0.0  0
 DF5  CONST_07  C14  C15  C10  N     180.00   0.0  0
 DF5  CONST_08  C12  C11  C10  N     180.00   0.0  0
 DF5  CONST_09  C9   C11  C10  N       0.00   0.0  0
 DF5  CONST_10  C9   C8   C7   N       0.00   0.0  0
 DF5  CONST_11  C13  C14  C15  C10     0.00   0.0  0
 DF5  CONST_12  C13  C12  C11  C10     0.00   0.0  0
 DF5  CONST_13  C8   C9   C11  C10     0.00   0.0  0
 DF5  CONST_14  C8   C7   N    C10     0.00   0.0  0
 DF5  CONST_15  C12  C13  C14  C15     0.00   0.0  0
 DF5  CONST_16  C12  C11  C10  C15     0.00   0.0  0
 DF5  CONST_17  C9   C11  C10  C15   180.00   0.0  0
 DF5  CONST_18  C7   N    C10  C15   180.00   0.0  0
 DF5  CONST_19  C11  C12  C13  C14     0.00   0.0  0
 DF5  CONST_20  C11  C10  C15  C14     0.00   0.0  0
 DF5  CONST_21  C9   C11  C12  C13   180.00   0.0  0
 DF5  CONST_22  C8   C9   C11  C12   180.00   0.0  0
 DF5  CONST_23  C7   N    C10  C11     0.00   0.0  0
 DF5  CONST_24  C7   C8   C9   C11     0.00   0.0  0
 DF5  CONST_25  C    C1   C2   S     180.00   0.0  0
 DF5  CONST_26  C4   C3   C2   S     180.00   0.0  0
 DF5  CONST_27  C6   C5   C    C1    180.00   0.0  0
 DF5  CONST_28  C6   C5   C4   C3    180.00   0.0  0
 DF5  CONST_29  C15  C10  N    C6      0.00   0.0  0
 DF5  CONST_30  C11  C10  N    C6    180.00   0.0  0
 DF5  CONST_31  C8   C7   N    C6    180.00   0.0  0
 DF5  CONST_32  O3   C13  C14  C15   180.00   0.0  0
 DF5  CONST_33  C11  C12  C13  O3    180.00   0.0  0
 DF5  CONST_36  H6   C    C1   C2    180.00   0.0  0
 DF5  CONST_37  H5   C4   C3   C2    180.00   0.0  0
 DF5  CONST_38  H4   C3   C2   C1    180.00   0.0  0
 DF5  CONST_39  H3   C1   C2   C3    180.00   0.0  0
 DF5  CONST_40  H7   C15  C10  N       0.00   0.0  0
 DF5  CONST_41  H14  C8   C7   N     180.00   0.0  0
 DF5  CONST_42  H8   C14  C15  C10   180.00   0.0  0
 DF5  CONST_43  H12  C12  C11  C10   180.00   0.0  0
 DF5  CONST_44  H13  C9   C11  C10   180.00   0.0  0
 DF5  CONST_45  H15  C7   N    C10   180.00   0.0  0
 DF5  Var_01    N    C6   C5   C4     15.12  30.0  2
 DF5  Var_02    C1   C2   S    O2    -15.78  30.0  2
 DF5  Var_03    C12  C13  O3   C16  -177.62  30.0  2
 DF5  Var_04    H1   N1   S    C2    -84.53  30.0  3
 DF5  Var_05    H9   C16  O3   C13   -62.47  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
 DF5  plan-1  S    0.020
 DF5  plan-1  C2   0.020
 DF5  plan-1  C1   0.020
 DF5  plan-1  C3   0.020
 DF5  plan-1  C4   0.020
 DF5  plan-1  C5   0.020
 DF5  plan-1  C    0.020
 DF5  plan-1  C6   0.020
 DF5  plan-1  H3   0.020
 DF5  plan-1  H4   0.020
 DF5  plan-1  H5   0.020
 DF5  plan-1  H6   0.020
 DF5  plan-2  C5   0.020
 DF5  plan-2  C6   0.020
 DF5  plan-2  O    0.020
 DF5  plan-2  N    0.020
 DF5  plan-2  C10  0.020
 DF5  plan-2  C15  0.020
 DF5  plan-2  C14  0.020
 DF5  plan-2  C13  0.020
 DF5  plan-2  O3   0.020
 DF5  plan-2  C12  0.020
 DF5  plan-2  C11  0.020
 DF5  plan-2  C9   0.020
 DF5  plan-2  C8   0.020
 DF5  plan-2  C7   0.020
 DF5  plan-2  H7   0.020
 DF5  plan-2  H8   0.020
 DF5  plan-2  H12  0.020
 DF5  plan-2  H13  0.020
 DF5  plan-2  H14  0.020
 DF5  plan-2  H15  0.020

