# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 08:46:20 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: 4-(4-oxo-3,4-dihydroquinazolin-2-yl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2
#
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
 31F  31F  4-(4-oxo-3,4-dihydroquinazolin-2-yl)benzenesulfonamide  ligand  32  21  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_31F
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
 31F  OAB   O  OS    0  -0.662  -5.1981   0.9207  -1.0540
 31F  OAD   O  OS    0  -0.646  -5.2638  -1.3577  -0.0173
 31F  CAE   C  CR6   0  -0.204  -2.9927  -0.0673   0.0013
 31F  CAF   C  CR16  0  -0.205  -2.2706   1.0718  -0.3331
 31F  CAG   C  CR16  0  -0.258  -0.8907   1.0161  -0.3420
 31F  CAJ   C  CR16  0  -0.217  -2.3569  -1.2533   0.3260
 31F  CAI   C  CR16  0  -0.282  -0.9710  -1.3017   0.3092
 31F  CAH   C  CR6   0   0.033  -0.2308  -0.1728  -0.0290
 31F  CAK   C  CR6   0   0.485   1.2453  -0.1937  -0.0553
 31F  CAT   C  CR66  0   0.264   3.2667   0.8361   0.1637
 31F  CAS   C  CR16  0  -0.320   3.9878   2.0086   0.4275
 31F  CAR   C  CR16  0  -0.236   5.3652   1.9903   0.4127
 31F  CAQ   C  CR16  0  -0.257   6.0616   0.8084   0.1356
 31F  CAP   C  CR16  0  -0.275   5.3674  -0.3529  -0.1250
 31F  CAO   C  CR66  0  -0.104   3.9703  -0.3475  -0.1109
 31F  CAM   C  CR6   0   0.542   3.2180  -1.5629  -0.3951
 31F  N10   N  NC2   0  -0.887  -5.0526   0.7888   1.4185
 31F  N1    N  NR16  0  -0.723   1.8519  -1.3797  -0.3471
 31F  OAN   O  O     0  -0.446   3.6975  -2.6482  -0.6637
 31F  N     N  N     0  -0.464   1.8942   0.8870   0.1910
 31F  S     S  S     0   1.366  -4.7644   0.0096  -0.0059
 31F  HAJ   H  HCR6  0   0.293  -2.9188  -2.1369   0.5941
 31F  HAF   H  HCR6  0   0.293  -2.7711   1.9942  -0.5942
 31F  HAI   H  HCR6  0   0.280  -0.4869  -2.2281   0.5897
 31F  HAG   H  HCR6  0   0.278  -0.3200   1.8949  -0.6073
 31F  H1    H  HNR6  0   0.434   1.2849  -2.1814  -0.5927
 31F  HAS   H  HCR6  0   0.269   3.4442   2.9190   0.6439
 31F  HAR   H  HCR6  0   0.272   5.9146   2.8994   0.6196
 31F  HAQ   H  HCR6  0   0.269   7.1430   0.8082   0.1263
 31F  HAP   H  HCR6  0   0.271   5.8974  -1.2706  -0.3429
 31F  H101  H  HNC2  0   0.423  -5.9639   1.2379   1.4203
 31F  H102  H  HNC2  0   0.419  -4.9531   0.1851   2.2281

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
 31F  OAB  S     double    1.455  0.020  1.455
 31F  OAD  S     double    1.456  0.020  1.456
 31F  CAE  CAJ   aromatic  1.384  0.020  1.384
 31F  CAE  CAF   aromatic  1.390  0.020  1.390
 31F  CAE  S     single    1.773  0.020  1.773
 31F  CAJ  CAI   aromatic  1.387  0.020  1.387
 31F  CAI  CAH   aromatic  1.392  0.020  1.392
 31F  CAF  CAG   aromatic  1.381  0.020  1.381
 31F  CAG  CAH   aromatic  1.395  0.020  1.395
 31F  CAH  CAK   single    1.476  0.020  1.476
 31F  CAK  N1    single    1.364  0.020  1.364
 31F  CAK  N     double    1.284  0.020  1.284
 31F  CAT  CAS   aromatic  1.402  0.020  1.402
 31F  CAT  CAO   aromatic  1.404  0.020  1.404
 31F  CAT  N     single    1.374  0.020  1.374
 31F  CAS  CAR   aromatic  1.378  0.020  1.378
 31F  CAR  CAQ   aromatic  1.399  0.020  1.399
 31F  CAQ  CAP   aromatic  1.378  0.020  1.378
 31F  CAP  CAO   aromatic  1.397  0.020  1.397
 31F  CAO  CAM   single    1.457  0.020  1.457
 31F  CAM  N1    single    1.379  0.020  1.379
 31F  CAM  OAN   double    1.216  0.020  1.216
 31F  N10  S     single    1.649  0.020  1.649
 31F  CAJ  HAJ   single    0.930  0.020  1.080
 31F  CAF  HAF   single    0.930  0.020  1.080
 31F  CAI  HAI   single    0.930  0.020  1.080
 31F  CAG  HAG   single    0.930  0.020  1.080
 31F  N1   H1    single    0.860  0.020  1.020
 31F  CAS  HAS   single    0.930  0.020  1.080
 31F  CAR  HAR   single    0.930  0.020  1.080
 31F  CAQ  HAQ   single    0.930  0.020  1.080
 31F  CAP  HAP   single    0.930  0.020  1.080
 31F  N10  H101  single    0.890  0.020  1.040
 31F  N10  H102  single    0.890  0.020  1.040

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
 31F  S     CAE  CAJ   119.80  3.000
 31F  S     CAE  CAF   118.86  3.000
 31F  CAJ   CAE  CAF   121.34  3.000
 31F  HAF   CAF  CAG   119.69  3.000
 31F  HAF   CAF  CAE   121.12  3.000
 31F  CAG   CAF  CAE   119.19  3.000
 31F  HAG   CAG  CAH   119.87  3.000
 31F  HAG   CAG  CAF   119.76  3.000
 31F  CAH   CAG  CAF   120.36  3.000
 31F  HAJ   CAJ  CAI   119.61  3.000
 31F  HAJ   CAJ  CAE   121.32  3.000
 31F  CAI   CAJ  CAE   119.08  3.000
 31F  HAI   CAI  CAH   121.30  3.000
 31F  HAI   CAI  CAJ   118.27  3.000
 31F  CAH   CAI  CAJ   120.41  3.000
 31F  CAK   CAH  CAI   121.64  3.000
 31F  CAK   CAH  CAG   118.74  3.000
 31F  CAI   CAH  CAG   119.62  3.000
 31F  N     CAK  N1    123.24  3.000
 31F  N     CAK  CAH   119.32  3.000
 31F  N1    CAK  CAH   117.44  3.000
 31F  N     CAT  CAO   122.40  3.000
 31F  N     CAT  CAS   118.64  3.000
 31F  CAO   CAT  CAS   118.96  3.000
 31F  HAS   CAS  CAR   121.04  3.000
 31F  HAS   CAS  CAT   118.88  3.000
 31F  CAR   CAS  CAT   120.08  3.000
 31F  HAR   CAR  CAQ   119.65  3.000
 31F  HAR   CAR  CAS   119.63  3.000
 31F  CAQ   CAR  CAS   120.72  3.000
 31F  HAQ   CAQ  CAP   120.13  3.000
 31F  HAQ   CAQ  CAR   119.97  3.000
 31F  CAP   CAQ  CAR   119.90  3.000
 31F  HAP   CAP  CAO   119.68  3.000
 31F  HAP   CAP  CAQ   120.41  3.000
 31F  CAO   CAP  CAQ   119.91  3.000
 31F  CAM   CAO  CAP   120.73  3.000
 31F  CAM   CAO  CAT   118.85  3.000
 31F  CAP   CAO  CAT   120.42  3.000
 31F  OAN   CAM  N1    121.11  3.000
 31F  OAN   CAM  CAO   125.71  3.000
 31F  N1    CAM  CAO   113.18  3.000
 31F  H102  N10  H101  110.46  3.000
 31F  H102  N10  S     113.01  3.000
 31F  H101  N10  S     111.54  3.000
 31F  H1    N1   CAM   116.18  3.000
 31F  H1    N1   CAK   119.44  3.000
 31F  CAM   N1   CAK   124.30  3.000
 31F  CAT   N    CAK   118.02  3.000
 31F  N10   S    CAE   101.05  3.000
 31F  N10   S    OAD   112.99  3.000
 31F  CAE   S    OAD   107.58  3.000
 31F  N10   S    OAB   105.92  3.000
 31F  CAE   S    OAB   109.15  3.000
 31F  OAD   S    OAB   118.70  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
 31F  CONST_01  CAH   CAI  CAJ  CAE     0.00   0.0  0
 31F  CONST_02  CAH   CAG  CAF  CAE     0.00   0.0  0
 31F  CONST_03  CAI   CAJ  CAE  CAF     0.00   0.0  0
 31F  CONST_04  CAI   CAH  CAG  CAF     0.00   0.0  0
 31F  CONST_05  CAJ   CAE  CAF  CAG     0.00   0.0  0
 31F  CONST_06  CAJ   CAI  CAH  CAG     0.00   0.0  0
 31F  CONST_07  CAQ   CAR  CAS  CAT     0.00   0.0  0
 31F  CONST_08  CAQ   CAP  CAO  CAT     0.00   0.0  0
 31F  CONST_09  CAP   CAO  CAT  CAS     0.00   0.0  0
 31F  CONST_10  CAP   CAQ  CAR  CAS     0.00   0.0  0
 31F  CONST_11  CAO   CAT  CAS  CAR     0.00   0.0  0
 31F  CONST_12  CAO   CAP  CAQ  CAR     0.00   0.0  0
 31F  CONST_13  CAK   CAH  CAG  CAF   180.00   0.0  0
 31F  CONST_14  CAK   CAH  CAI  CAJ   180.00   0.0  0
 31F  CONST_15  CAM   N1   CAK  CAH   180.00   0.0  0
 31F  CONST_16  CAT   N    CAK  CAH   180.00   0.0  0
 31F  CONST_17  CAO   CAM  N1   CAK     0.00   0.0  0
 31F  CONST_18  N1    CAK  N    CAT     0.00   0.0  0
 31F  CONST_19  N     CAK  N1   CAM     0.00   0.0  0
 31F  CONST_20  S     CAE  CAF  CAG   180.00   0.0  0
 31F  CONST_21  S     CAE  CAJ  CAI   180.00   0.0  0
 31F  CONST_22  OAN   CAM  N1   CAK   180.00   0.0  0
 31F  CONST_23  HAI   CAI  CAJ  CAE   180.00   0.0  0
 31F  CONST_24  HAG   CAG  CAF  CAE   180.00   0.0  0
 31F  CONST_25  HAJ   CAJ  CAE  CAF   180.00   0.0  0
 31F  CONST_26  HAF   CAF  CAE  CAJ   180.00   0.0  0
 31F  CONST_27  HAR   CAR  CAS  CAT   180.00   0.0  0
 31F  CONST_28  HAP   CAP  CAO  CAT   180.00   0.0  0
 31F  CONST_29  HAQ   CAQ  CAR  CAS   180.00   0.0  0
 31F  CONST_30  HAS   CAS  CAR  CAQ   180.00   0.0  0
 31F  CONST_31  H1    N1   CAK  CAH     0.00   0.0  0
 31F  Var_01    N1    CAK  CAH  CAG  -151.19  30.0  2
 31F  Var_02    CAJ   CAE  S    OAB  -145.98  30.0  2
 31F  Var_03    H101  N10  S    CAE   157.75  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
 31F  plan-1  CAE  0.020
 31F  plan-1  CAF  0.020
 31F  plan-1  CAG  0.020
 31F  plan-1  CAJ  0.020
 31F  plan-1  CAI  0.020
 31F  plan-1  CAH  0.020
 31F  plan-1  CAK  0.020
 31F  plan-1  S    0.020
 31F  plan-1  HAJ  0.020
 31F  plan-1  HAF  0.020
 31F  plan-1  HAI  0.020
 31F  plan-1  HAG  0.020
 31F  plan-2  CAH  0.020
 31F  plan-2  CAK  0.020
 31F  plan-2  CAT  0.020
 31F  plan-2  CAS  0.020
 31F  plan-2  CAR  0.020
 31F  plan-2  CAQ  0.020
 31F  plan-2  CAP  0.020
 31F  plan-2  CAO  0.020
 31F  plan-2  CAM  0.020
 31F  plan-2  N1   0.020
 31F  plan-2  OAN  0.020
 31F  plan-2  N    0.020
 31F  plan-2  H1   0.020
 31F  plan-2  HAS  0.020
 31F  plan-2  HAR  0.020
 31F  plan-2  HAQ  0.020
 31F  plan-2  HAP  0.020

