# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 23:14:48 2020
#   Inital geometry file: a 118 line input string
#   Ligand name: 2,4-dimethoxy-N-(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(c(OC)c1)[S](=O)(=O)Nc2ccc3N(C)C(=O)CCc3c2
#
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
 4A7  4A7  2,4-dimethoxy-N-(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)benzenesulfonamide  ligand  46  26  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4A7
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
 4A7  NAO  N  NC1   0  -0.808  -0.5249  -2.5511  -0.0147
 4A7  CAS  C  CR6   0   0.285   0.6246  -1.7347  -0.1719
 4A7  CAK  C  CR16  0  -0.366   1.0276  -0.8817   0.8506
 4A7  CAU  C  CR6   0   0.091   2.1546  -0.0909   0.7223
 4A7  CAN  C  CH2   0  -0.495   2.6167   0.8382   1.7993
 4A7  CAM  C  CH2   0  -0.583   4.1348   0.8442   1.8245
 4A7  CAR  C  C     0   0.526   4.7191   1.1633   0.4721
 4A7  OAD  O  O     0  -0.472   5.7547   1.7923   0.3449
 4A7  NAY  N  NT    0  -0.573   4.0262   0.6864  -0.6081
 4A7  CAC  C  CH3   0  -0.557   4.5462   0.9235  -1.9431
 4A7  CAW  C  CR6   0   0.360   2.8965  -0.1378  -0.4625
 4A7  CAI  C  CR16  0  -0.327   2.4932  -0.9911  -1.4865
 4A7  CAG  C  CR16  0  -0.272   1.3693  -1.7896  -1.3400
 4A7  CAB  C  CH3   0  -0.444  -2.6901  -0.6571   3.1359
 4A7  CAV  C  CR6   0   0.478  -2.4987  -0.0423   0.8479
 4A7  CAL  C  CR16  0  -0.480  -2.7668   1.2892   1.1129
 4A7  CAT  C  CR6   0   0.428  -2.7692   2.2269   0.0747
 4A7  OAP  O  O2    0  -0.460  -3.0441   3.4824   0.4371
 4A7  CAA  C  CH3   0  -0.442  -3.0508   4.4958  -0.5546
 4A7  CAH  C  CR16  0  -0.404  -2.4935   1.8331  -1.2340
 4A7  CAJ  C  CR16  0  -0.205  -2.2251   0.5000  -1.4903
 4A7  CAX  C  CR6   0  -0.335  -2.2316  -0.4408  -0.4741
 4A7  SAZ  S  S     0   1.361  -1.9049  -2.1283  -0.8523
 4A7  OAE  O  OS    0  -0.645  -1.5809  -2.1930  -2.2674
 4A7  OAF  O  OS    0  -0.655  -2.9536  -2.9859  -0.3307
 4A7  H1   H  HNC1  0   0.416  -0.7452  -2.7745   0.9504
 4A7  H2   H  HCR6  0   0.254   0.4553  -0.8349   1.7702
 4A7  H3   H  HCH2  0   0.265   2.2452   1.8494   1.6027
 4A7  H4   H  HCH2  0   0.271   2.2182   0.5387   2.7684
 4A7  H5   H  HCH2  0   0.280   4.5232   1.5667   2.5409
 4A7  H6   H  HCH2  0   0.281   4.5072  -0.1410   2.1258
 4A7  H7   H  HCH3  0   0.274   5.2216   1.7711  -1.9239
 4A7  H8   H  HCH3  0   0.250   5.0887   0.0579  -2.3272
 4A7  H9   H  HCH3  0   0.255   3.7258   1.1508  -2.6215
 4A7  H10  H  HCR6  0   0.282   3.0600  -1.0648  -2.4036
 4A7  H11  H  HCR6  0   0.268   1.0930  -2.4676  -2.1349
 4A7  H12  H  HCH3  0   0.238  -1.9637   0.0719   3.5007
 4A7  H13  H  HCH3  0   0.244  -3.6983  -0.2639   3.2793
 4A7  H14  H  HCH3  0   0.271  -2.5833  -1.5774   3.7027
 4A7  H15  H  HCR6  0   0.300  -2.9772   1.6330   2.1168
 4A7  H16  H  HCH3  0   0.237  -2.0747   4.5978  -1.0337
 4A7  H17  H  HCH3  0   0.237  -3.8065   4.3074  -1.3203
 4A7  H18  H  HCH3  0   0.266  -3.2904   5.4233  -0.0420
 4A7  H19  H  HCR6  0   0.290  -2.4827   2.5358  -2.0539
 4A7  H20  H  HCR6  0   0.287  -2.0084   0.1962  -2.5045
 4A7  OAQ  O  O2    0  -0.470  -2.4525  -0.9979   1.7793

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
 4A7  OAD  CAR  double    1.218  0.020  1.218
 4A7  CAC  NAY  single    1.452  0.020  1.452
 4A7  CAR  NAY  single    1.369  0.020  1.369
 4A7  CAR  CAM  single    1.507  0.020  1.507
 4A7  NAY  CAW  single    1.406  0.020  1.406
 4A7  CAM  CAN  single    1.518  0.020  1.518
 4A7  CAW  CAI  aromatic  1.393  0.020  1.393
 4A7  CAW  CAU  aromatic  1.399  0.020  1.399
 4A7  CAI  CAG  aromatic  1.386  0.020  1.386
 4A7  CAN  CAU  single    1.496  0.020  1.496
 4A7  CAU  CAK  aromatic  1.383  0.020  1.383
 4A7  CAG  CAS  aromatic  1.386  0.020  1.386
 4A7  CAK  CAS  aromatic  1.391  0.020  1.391
 4A7  CAS  NAO  single    1.419  0.020  1.419
 4A7  CAB  OAQ  single    1.419  0.020  1.419
 4A7  OAP  CAT  single    1.335  0.020  1.335
 4A7  OAP  CAA  single    1.418  0.020  1.418
 4A7  CAL  CAT  aromatic  1.399  0.020  1.399
 4A7  CAL  CAV  aromatic  1.384  0.020  1.384
 4A7  OAQ  CAV  single    1.335  0.020  1.335
 4A7  CAT  CAH  aromatic  1.394  0.020  1.394
 4A7  CAV  CAX  aromatic  1.406  0.020  1.406
 4A7  NAO  SAZ  single    1.669  0.020  1.669
 4A7  CAH  CAJ  aromatic  1.384  0.020  1.384
 4A7  CAX  CAJ  aromatic  1.385  0.020  1.385
 4A7  CAX  SAZ  single    1.760  0.020  1.760
 4A7  OAF  SAZ  double    1.452  0.020  1.452
 4A7  SAZ  OAE  double    1.453  0.020  1.453
 4A7  NAO  H1   single    0.890  0.020  1.040
 4A7  CAK  H2   single    0.930  0.020  1.080
 4A7  CAN  H3   single    0.970  0.020  1.090
 4A7  CAN  H4   single    0.970  0.020  1.090
 4A7  CAM  H5   single    0.970  0.020  1.090
 4A7  CAM  H6   single    0.970  0.020  1.090
 4A7  CAC  H7   single    0.970  0.020  1.090
 4A7  CAC  H8   single    0.970  0.020  1.090
 4A7  CAC  H9   single    0.970  0.020  1.090
 4A7  CAI  H10  single    0.930  0.020  1.080
 4A7  CAG  H11  single    0.930  0.020  1.080
 4A7  CAB  H12  single    0.970  0.020  1.090
 4A7  CAB  H13  single    0.970  0.020  1.090
 4A7  CAB  H14  single    0.970  0.020  1.090
 4A7  CAL  H15  single    0.930  0.020  1.080
 4A7  CAA  H16  single    0.970  0.020  1.090
 4A7  CAA  H17  single    0.970  0.020  1.090
 4A7  CAA  H18  single    0.970  0.020  1.090
 4A7  CAH  H19  single    0.930  0.020  1.080
 4A7  CAJ  H20  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
 4A7  H1   NAO  SAZ  110.71  3.000
 4A7  H1   NAO  CAS  114.07  3.000
 4A7  SAZ  NAO  CAS  117.95  3.000
 4A7  CAG  CAS  CAK  119.21  3.000
 4A7  CAK  CAS  NAO  120.41  3.000
 4A7  CAG  CAS  NAO  120.38  3.000
 4A7  H2   CAK  CAU  118.96  3.000
 4A7  H2   CAK  CAS  119.80  3.000
 4A7  CAU  CAK  CAS  121.23  3.000
 4A7  CAW  CAU  CAN  117.84  3.000
 4A7  CAN  CAU  CAK  122.70  3.000
 4A7  CAW  CAU  CAK  119.45  3.000
 4A7  H4   CAN  H3   106.82  3.000
 4A7  H4   CAN  CAM  110.60  3.000
 4A7  H3   CAN  CAM  109.79  3.000
 4A7  H4   CAN  CAU  110.90  3.000
 4A7  H3   CAN  CAU  109.85  3.000
 4A7  CAM  CAN  CAU  108.87  3.000
 4A7  H6   CAM  H5   107.13  3.000
 4A7  H6   CAM  CAR  107.78  3.000
 4A7  H5   CAM  CAR  108.15  3.000
 4A7  H6   CAM  CAN  109.94  3.000
 4A7  H5   CAM  CAN  111.73  3.000
 4A7  CAR  CAM  CAN  111.93  3.000
 4A7  NAY  CAR  OAD  121.85  3.000
 4A7  NAY  CAR  CAM  115.98  3.000
 4A7  OAD  CAR  CAM  122.17  3.000
 4A7  CAW  NAY  CAC  118.59  3.000
 4A7  CAW  NAY  CAR  121.95  3.000
 4A7  CAC  NAY  CAR  119.16  3.000
 4A7  H9   CAC  H8   108.72  3.000
 4A7  H9   CAC  H7   108.51  3.000
 4A7  H8   CAC  H7   108.46  3.000
 4A7  H9   CAC  NAY  109.71  3.000
 4A7  H8   CAC  NAY  111.84  3.000
 4A7  H7   CAC  NAY  109.54  3.000
 4A7  CAI  CAW  NAY  121.05  3.000
 4A7  CAI  CAW  CAU  119.33  3.000
 4A7  NAY  CAW  CAU  119.62  3.000
 4A7  H10  CAI  CAG  118.40  3.000
 4A7  H10  CAI  CAW  120.93  3.000
 4A7  CAG  CAI  CAW  120.66  3.000
 4A7  H11  CAG  CAI  119.40  3.000
 4A7  H11  CAG  CAS  120.48  3.000
 4A7  CAI  CAG  CAS  120.11  3.000
 4A7  H14  CAB  H13  109.12  3.000
 4A7  H14  CAB  H12  109.03  3.000
 4A7  H13  CAB  H12  109.27  3.000
 4A7  H14  CAB  OAQ  106.20  3.000
 4A7  H13  CAB  OAQ  111.51  3.000
 4A7  H12  CAB  OAQ  111.62  3.000
 4A7  CAX  CAV  CAL  119.31  3.000
 4A7  CAX  CAV  OAQ  116.51  3.000
 4A7  CAL  CAV  OAQ  124.18  3.000
 4A7  H15  CAL  CAT  118.38  3.000
 4A7  H15  CAL  CAV  121.41  3.000
 4A7  CAT  CAL  CAV  120.21  3.000
 4A7  CAH  CAT  OAP  124.13  3.000
 4A7  CAH  CAT  CAL  120.46  3.000
 4A7  OAP  CAT  CAL  115.42  3.000
 4A7  CAA  OAP  CAT  118.89  3.000
 4A7  H18  CAA  H17  108.99  3.000
 4A7  H18  CAA  H16  108.93  3.000
 4A7  H17  CAA  H16  109.09  3.000
 4A7  H18  CAA  OAP  106.33  3.000
 4A7  H17  CAA  OAP  111.73  3.000
 4A7  H16  CAA  OAP  111.68  3.000
 4A7  H19  CAH  CAJ  118.97  3.000
 4A7  H19  CAH  CAT  122.06  3.000
 4A7  CAJ  CAH  CAT  118.97  3.000
 4A7  H20  CAJ  CAX  119.90  3.000
 4A7  H20  CAJ  CAH  118.92  3.000
 4A7  CAX  CAJ  CAH  121.18  3.000
 4A7  SAZ  CAX  CAJ  119.53  3.000
 4A7  SAZ  CAX  CAV  120.59  3.000
 4A7  CAJ  CAX  CAV  119.87  3.000
 4A7  OAF  SAZ  OAE  118.99  3.000
 4A7  OAE  SAZ  CAX  107.06  3.000
 4A7  OAF  SAZ  CAX  110.80  3.000
 4A7  OAE  SAZ  NAO  107.04  3.000
 4A7  OAF  SAZ  NAO  105.51  3.000
 4A7  CAX  SAZ  NAO  106.78  3.000
 4A7  CAV  OAQ  CAB  119.29  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
 4A7  CONST_01  CAW  CAI  CAG  CAS    0.00   0.0  0
 4A7  CONST_02  CAW  CAU  CAK  CAS    0.00   0.0  0
 4A7  CONST_03  CAI  CAW  CAU  CAK    0.00   0.0  0
 4A7  CONST_04  CAI  CAG  CAS  CAK    0.00   0.0  0
 4A7  CONST_05  CAG  CAI  CAW  CAU    0.00   0.0  0
 4A7  CONST_06  CAG  CAS  CAK  CAU    0.00   0.0  0
 4A7  CONST_07  CAH  CAT  CAL  CAV    0.00   0.0  0
 4A7  CONST_08  CAH  CAJ  CAX  CAV    0.00   0.0  0
 4A7  CONST_09  CAJ  CAH  CAT  CAL    0.00   0.0  0
 4A7  CONST_10  CAJ  CAX  CAV  CAL    0.00   0.0  0
 4A7  CONST_11  CAX  CAV  CAL  CAT    0.00   0.0  0
 4A7  CONST_12  CAX  CAJ  CAH  CAT    0.00   0.0  0
 4A7  CONST_13  CAW  NAY  CAR  CAM    0.00   0.0  0
 4A7  CONST_14  CAI  CAG  CAS  NAO  180.00   0.0  0
 4A7  CONST_15  CAU  CAK  CAS  NAO  180.00   0.0  0
 4A7  CONST_16  CAT  CAL  CAV  OAQ  180.00   0.0  0
 4A7  CONST_17  CAJ  CAX  CAV  OAQ  180.00   0.0  0
 4A7  CONST_18  OAP  CAT  CAL  CAV  180.00   0.0  0
 4A7  CONST_19  SAZ  CAX  CAV  CAL  180.00   0.0  0
 4A7  CONST_20  CAJ  CAH  CAT  OAP  180.00   0.0  0
 4A7  CONST_21  SAZ  CAX  CAJ  CAH  180.00   0.0  0
 4A7  CONST_22  CAC  NAY  CAR  CAM  180.00   0.0  0
 4A7  CONST_23  CAW  NAY  CAR  OAD  180.00   0.0  0
 4A7  CONST_24  H10  CAI  CAG  CAS  180.00   0.0  0
 4A7  CONST_25  H11  CAG  CAS  CAK  180.00   0.0  0
 4A7  CONST_26  H2   CAK  CAU  CAN    0.00   0.0  0
 4A7  CONST_27  H20  CAJ  CAX  CAV  180.00   0.0  0
 4A7  CONST_28  H19  CAH  CAT  CAL  180.00   0.0  0
 4A7  CONST_29  H15  CAL  CAT  CAH  180.00   0.0  0
 4A7  CONST_32  CAC  NAY  CAR  OAD    0.00   0.0  0
 4A7  Var_01    CAM  CAN  CAU  CAK  143.60  30.0  1
 4A7  Var_02    CAR  NAY  CAW  CAU   24.14  30.0  1
 4A7  Var_03    CAR  CAM  CAN  CAU   54.03  30.0  1
 4A7  Var_04    NAY  CAR  CAM  CAN  -34.89  30.0  1
 4A7  Var_05    CAV  CAX  SAZ  NAO  -61.77  30.0  2
 4A7  Var_06    CAX  SAZ  NAO  CAS  -52.67  30.0  3
 4A7  Var_07    CAL  CAV  OAQ  CAB    0.04  30.0  2
 4A7  Var_08    CAH  CAT  OAP  CAA   -0.52  30.0  2
 4A7  Var_09    H7   CAC  NAY  CAR  -21.69  30.0  3
 4A7  Var_10    H12  CAB  OAQ  CAV  -60.27  30.0  3
 4A7  Var_11    H16  CAA  OAP  CAT  -61.07  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
 4A7  plan-1  CAV  0.020
 4A7  plan-1  CAL  0.020
 4A7  plan-1  CAT  0.020
 4A7  plan-1  OAP  0.020
 4A7  plan-1  CAH  0.020
 4A7  plan-1  CAJ  0.020
 4A7  plan-1  CAX  0.020
 4A7  plan-1  SAZ  0.020
 4A7  plan-1  H15  0.020
 4A7  plan-1  H19  0.020
 4A7  plan-1  H20  0.020
 4A7  plan-1  OAQ  0.020
 4A7  plan-2  NAO  0.020
 4A7  plan-2  CAS  0.020
 4A7  plan-2  CAK  0.020
 4A7  plan-2  CAU  0.020
 4A7  plan-2  CAN  0.020
 4A7  plan-2  NAY  0.020
 4A7  plan-2  CAW  0.020
 4A7  plan-2  CAI  0.020
 4A7  plan-2  CAG  0.020
 4A7  plan-2  H2   0.020
 4A7  plan-2  H10  0.020
 4A7  plan-2  H11  0.020
 4A7  plan-3  NAO  0.020
 4A7  plan-3  CAS  0.020
 4A7  plan-3  SAZ  0.020
 4A7  plan-3  H1   0.020
 4A7  plan-4  CAM  0.020
 4A7  plan-4  CAR  0.020
 4A7  plan-4  OAD  0.020
 4A7  plan-4  NAY  0.020
 4A7  plan-4  CAC  0.020
 4A7  plan-4  CAW  0.020

