# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 13:13:54 2020
#   Inital geometry file: a 129 line input string
#   Ligand name: 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccc(cc3)[S](N)(=O)=O
#
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
 1VB  1VB  3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]propanamide  ligand  48  28  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1VB
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
 1VB  CAI  C  CR16  0  -0.303   3.7855   1.9445  -0.3811
 1VB  CAK  C  CR16  0  -0.218   4.7764   1.1036  -0.8664
 1VB  CAV  C  CR6   0  -0.223   4.8753  -0.1804  -0.3550
 1VB  SBB  S  S     0   1.361   6.1174  -1.2799  -0.9651
 1VB  OAE  O  OS    0  -0.668   5.6036  -2.6426  -0.9642
 1VB  OAF  O  OS    0  -0.653   6.6229  -0.7350  -2.2182
 1VB  NAB  N  NC2   0  -0.888   7.2296  -1.2200   0.2552
 1VB  CAL  C  CR16  0  -0.206   4.0009  -0.6324   0.6270
 1VB  CAJ  C  CR16  0  -0.293   3.0177   0.2187   1.0968
 1VB  CAU  C  CR6   0   0.174   2.9007   1.5152   0.5992
 1VB  CBA  C  CH1   0  -0.158   1.8547   2.4612   1.1478
 1VB  CAA  C  CH3   0  -0.674   2.2591   2.9664   2.5279
 1VB  NAR  N  NH1   0  -0.644   0.5524   1.8342   1.2269
 1VB  CAT  C  C     0   0.581  -0.1548   1.5135   0.1297
 1VB  OAC  O  O     0  -0.490   0.2367   1.7770  -0.9978
 1VB  CAO  C  CH2   0  -0.580  -1.4527   0.7785   0.3861
 1VB  CAP  C  CH2   0  -0.545  -2.5428   1.2344  -0.5673
 1VB  CAW  C  CR6   0   0.510  -3.8008   0.4307  -0.4666
 1VB  NAQ  N  N     0  -0.477  -3.8643  -0.6430   0.2330
 1VB  CAY  C  CR66  0   0.257  -5.0535  -1.3362   0.2444
 1VB  CAM  C  CR16  0  -0.318  -5.1374  -2.5139   0.9996
 1VB  CAG  C  CR16  0  -0.237  -6.3112  -3.2350   1.0313
 1VB  CAH  C  CR16  0  -0.261  -7.4340  -2.8052   0.3153
 1VB  CAN  C  CR16  0  -0.275  -7.3687  -1.6492  -0.4313
 1VB  CAZ  C  CR66  0  -0.112  -6.1831  -0.9102  -0.4715
 1VB  CAX  C  CR6   0   0.540  -6.0962   0.3169  -1.2543
 1VB  OAD  O  O     0  -0.453  -6.9969   0.8025  -1.9146
 1VB  NAS  N  NR16  0  -0.703  -4.8579   0.9127  -1.1842
 1VB  H1   H  HCR6  0   0.265   3.6991   2.9474  -0.7808
 1VB  H2   H  HCR6  0   0.282   5.4489   1.4523  -1.6381
 1VB  H3   H  HNC2  0   0.415   7.7622  -0.3560   0.2597
 1VB  H4   H  HNC2  0   0.419   7.8560  -2.0190   0.2255
 1VB  H5   H  HCR6  0   0.283   4.0786  -1.6364   1.0220
 1VB  H6   H  HCR6  0   0.264   2.3323  -0.1381   1.8561
 1VB  H7   H  HCH1  0   0.268   1.7873   3.3177   0.4719
 1VB  H8   H  HCH3  0   0.252   1.5360   3.6930   2.8995
 1VB  H9   H  HCH3  0   0.237   2.3272   2.1483   3.2473
 1VB  H10  H  HCH3  0   0.253   3.2327   3.4516   2.4808
 1VB  H11  H  HNH1  0   0.405   0.1861   1.5984   2.1354
 1VB  H12  H  HCH2  0   0.283  -1.2575  -0.2881   0.2469
 1VB  H13  H  HCH2  0   0.265  -1.7750   0.8997   1.4211
 1VB  H14  H  HCH2  0   0.283  -2.7864   2.2860  -0.3889
 1VB  H15  H  HCH2  0   0.289  -2.1889   1.1790  -1.6008
 1VB  H16  H  HCR6  0   0.265  -4.2670  -2.8416   1.5532
 1VB  H17  H  HCR6  0   0.269  -6.3648  -4.1435   1.6167
 1VB  H18  H  HCR6  0   0.266  -8.3496  -3.3800   0.3502
 1VB  H19  H  HCR6  0   0.268  -8.2303  -1.3080  -0.9899
 1VB  H20  H  HNR6  0   0.428  -4.7352   1.7708  -1.7075

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
 1VB  OAF  SBB  double    1.457  0.020  1.457
 1VB  CAH  CAN  aromatic  1.378  0.020  1.378
 1VB  CAH  CAG  aromatic  1.399  0.020  1.399
 1VB  CAN  CAZ  aromatic  1.398  0.020  1.398
 1VB  CAG  CAM  aromatic  1.378  0.020  1.378
 1VB  OAE  SBB  double    1.456  0.020  1.456
 1VB  SBB  NAB  single    1.652  0.020  1.652
 1VB  SBB  CAV  single    1.767  0.020  1.767
 1VB  CAZ  CAY  aromatic  1.404  0.020  1.404
 1VB  CAZ  CAX  single    1.458  0.020  1.458
 1VB  CAM  CAY  aromatic  1.402  0.020  1.402
 1VB  OAD  CAX  double    1.218  0.020  1.218
 1VB  CAY  NAQ  single    1.377  0.020  1.377
 1VB  CAX  NAS  single    1.376  0.020  1.376
 1VB  CAK  CAV  aromatic  1.386  0.020  1.386
 1VB  CAK  CAI  aromatic  1.387  0.020  1.387
 1VB  NAQ  CAW  double    1.283  0.020  1.283
 1VB  NAS  CAW  single    1.366  0.020  1.366
 1VB  CAV  CAL  aromatic  1.390  0.020  1.390
 1VB  CAW  CAP  single    1.496  0.020  1.496
 1VB  CAI  CAU  aromatic  1.389  0.020  1.389
 1VB  CAO  CAP  single    1.518  0.020  1.518
 1VB  CAO  CAT  single    1.513  0.020  1.513
 1VB  CAL  CAJ  aromatic  1.383  0.020  1.383
 1VB  CAU  CAJ  aromatic  1.394  0.020  1.394
 1VB  CAU  CBA  single    1.513  0.020  1.513
 1VB  CAT  NAR  single    1.344  0.020  1.344
 1VB  CAT  OAC  double    1.222  0.020  1.222
 1VB  NAR  CBA  single    1.448  0.020  1.448
 1VB  CBA  CAA  single    1.524  0.020  1.524
 1VB  CAI  H1   single    0.930  0.020  1.080
 1VB  CAK  H2   single    0.930  0.020  1.080
 1VB  NAB  H3   single    0.890  0.020  1.040
 1VB  NAB  H4   single    0.890  0.020  1.040
 1VB  CAL  H5   single    0.930  0.020  1.080
 1VB  CAJ  H6   single    0.930  0.020  1.080
 1VB  CBA  H7   single    0.970  0.020  1.090
 1VB  CAA  H8   single    0.970  0.020  1.090
 1VB  CAA  H9   single    0.970  0.020  1.090
 1VB  CAA  H10  single    0.970  0.020  1.090
 1VB  NAR  H11  single    0.860  0.020  1.020
 1VB  CAO  H12  single    0.970  0.020  1.090
 1VB  CAO  H13  single    0.970  0.020  1.090
 1VB  CAP  H14  single    0.970  0.020  1.090
 1VB  CAP  H15  single    0.970  0.020  1.090
 1VB  CAM  H16  single    0.930  0.020  1.080
 1VB  CAG  H17  single    0.930  0.020  1.080
 1VB  CAH  H18  single    0.930  0.020  1.080
 1VB  CAN  H19  single    0.930  0.020  1.080
 1VB  NAS  H20  single    0.860  0.020  1.020

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
 1VB  H1   CAI  CAU  119.74  3.000
 1VB  H1   CAI  CAK  119.28  3.000
 1VB  CAU  CAI  CAK  120.98  3.000
 1VB  H2   CAK  CAV  121.19  3.000
 1VB  H2   CAK  CAI  119.89  3.000
 1VB  CAV  CAK  CAI  118.92  3.000
 1VB  CAL  CAV  SBB  118.92  3.000
 1VB  CAL  CAV  CAK  121.13  3.000
 1VB  SBB  CAV  CAK  119.95  3.000
 1VB  NAB  SBB  OAF  112.84  3.000
 1VB  NAB  SBB  OAE  105.72  3.000
 1VB  OAF  SBB  OAE  118.23  3.000
 1VB  NAB  SBB  CAV  101.27  3.000
 1VB  OAE  SBB  CAV  109.51  3.000
 1VB  OAF  SBB  CAV  107.94  3.000
 1VB  H4   NAB  H3   110.25  3.000
 1VB  H4   NAB  SBB  111.40  3.000
 1VB  H3   NAB  SBB  112.79  3.000
 1VB  H5   CAL  CAJ  119.88  3.000
 1VB  H5   CAL  CAV  120.96  3.000
 1VB  CAJ  CAL  CAV  119.15  3.000
 1VB  H6   CAJ  CAU  120.24  3.000
 1VB  H6   CAJ  CAL  119.04  3.000
 1VB  CAU  CAJ  CAL  120.72  3.000
 1VB  CBA  CAU  CAJ  120.67  3.000
 1VB  CBA  CAU  CAI  120.21  3.000
 1VB  CAJ  CAU  CAI  119.09  3.000
 1VB  H7   CBA  NAR  108.53  3.000
 1VB  H7   CBA  CAA  108.45  3.000
 1VB  NAR  CBA  CAA  109.44  3.000
 1VB  H7   CBA  CAU  107.95  3.000
 1VB  CAA  CBA  CAU  110.61  3.000
 1VB  NAR  CBA  CAU  111.77  3.000
 1VB  H10  CAA  H9   107.86  3.000
 1VB  H10  CAA  H8   108.10  3.000
 1VB  H9   CAA  H8   108.43  3.000
 1VB  H10  CAA  CBA  110.23  3.000
 1VB  H9   CAA  CBA  111.40  3.000
 1VB  H8   CAA  CBA  110.70  3.000
 1VB  H11  NAR  CAT  119.27  3.000
 1VB  H11  NAR  CBA  118.53  3.000
 1VB  CAT  NAR  CBA  122.15  3.000
 1VB  CAO  CAT  OAC  122.39  3.000
 1VB  OAC  CAT  NAR  122.21  3.000
 1VB  CAO  CAT  NAR  115.39  3.000
 1VB  H13  CAO  H12  106.38  3.000
 1VB  H13  CAO  CAP  110.51  3.000
 1VB  H12  CAO  CAP  109.96  3.000
 1VB  H13  CAO  CAT  111.11  3.000
 1VB  H12  CAO  CAT  107.41  3.000
 1VB  CAP  CAO  CAT  111.32  3.000
 1VB  H15  CAP  H14  105.95  3.000
 1VB  H15  CAP  CAW  107.96  3.000
 1VB  H14  CAP  CAW  108.56  3.000
 1VB  H15  CAP  CAO  110.23  3.000
 1VB  H14  CAP  CAO  110.25  3.000
 1VB  CAW  CAP  CAO  113.58  3.000
 1VB  NAS  CAW  NAQ  122.93  3.000
 1VB  NAS  CAW  CAP  115.20  3.000
 1VB  NAQ  CAW  CAP  121.86  3.000
 1VB  CAY  NAQ  CAW  117.95  3.000
 1VB  CAZ  CAY  CAM  118.80  3.000
 1VB  CAM  CAY  NAQ  118.64  3.000
 1VB  CAZ  CAY  NAQ  122.56  3.000
 1VB  H16  CAM  CAG  120.99  3.000
 1VB  H16  CAM  CAY  118.81  3.000
 1VB  CAG  CAM  CAY  120.20  3.000
 1VB  H17  CAG  CAH  119.66  3.000
 1VB  H17  CAG  CAM  119.60  3.000
 1VB  CAH  CAG  CAM  120.74  3.000
 1VB  H18  CAH  CAN  120.24  3.000
 1VB  H18  CAH  CAG  119.97  3.000
 1VB  CAN  CAH  CAG  119.80  3.000
 1VB  H19  CAN  CAZ  119.60  3.000
 1VB  H19  CAN  CAH  120.44  3.000
 1VB  CAZ  CAN  CAH  119.97  3.000
 1VB  CAX  CAZ  CAN  120.73  3.000
 1VB  CAX  CAZ  CAY  118.77  3.000
 1VB  CAN  CAZ  CAY  120.50  3.000
 1VB  NAS  CAX  OAD  121.37  3.000
 1VB  NAS  CAX  CAZ  113.00  3.000
 1VB  OAD  CAX  CAZ  125.63  3.000
 1VB  H20  NAS  CAX  116.73  3.000
 1VB  H20  NAS  CAW  118.48  3.000
 1VB  CAX  NAS  CAW  124.79  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
 1VB  CONST_01  CAL  CAV  CAK  CAI    0.00   0.0  0
 1VB  CONST_02  CAL  CAJ  CAU  CAI    0.00   0.0  0
 1VB  CONST_03  CAJ  CAL  CAV  CAK    0.00   0.0  0
 1VB  CONST_04  CAJ  CAU  CAI  CAK    0.00   0.0  0
 1VB  CONST_05  CAU  CAI  CAK  CAV    0.00   0.0  0
 1VB  CONST_06  CAU  CAJ  CAL  CAV    0.00   0.0  0
 1VB  CONST_07  CAH  CAN  CAZ  CAY    0.00   0.0  0
 1VB  CONST_08  CAH  CAG  CAM  CAY    0.00   0.0  0
 1VB  CONST_09  CAN  CAH  CAG  CAM    0.00   0.0  0
 1VB  CONST_10  CAN  CAZ  CAY  CAM    0.00   0.0  0
 1VB  CONST_11  CAZ  CAN  CAH  CAG    0.00   0.0  0
 1VB  CONST_12  CAZ  CAY  CAM  CAG    0.00   0.0  0
 1VB  CONST_13  CAZ  CAX  NAS  CAW    0.00   0.0  0
 1VB  CONST_14  CAX  NAS  CAW  NAQ    0.00   0.0  0
 1VB  CONST_15  NAS  CAW  NAQ  CAY    0.00   0.0  0
 1VB  CONST_16  SBB  CAV  CAK  CAI  180.00   0.0  0
 1VB  CONST_17  CBA  CAU  CAI  CAK  180.00   0.0  0
 1VB  CONST_18  CAJ  CAL  CAV  SBB  180.00   0.0  0
 1VB  CONST_19  CBA  CAU  CAJ  CAL  180.00   0.0  0
 1VB  CONST_20  CAY  NAQ  CAW  CAP  180.00   0.0  0
 1VB  CONST_21  CAX  NAS  CAW  CAP  180.00   0.0  0
 1VB  CONST_22  OAD  CAX  NAS  CAW  180.00   0.0  0
 1VB  CONST_23  H6   CAJ  CAU  CAI  180.00   0.0  0
 1VB  CONST_24  H5   CAL  CAV  CAK  180.00   0.0  0
 1VB  CONST_25  H1   CAI  CAK  CAV  180.00   0.0  0
 1VB  CONST_26  H2   CAK  CAV  CAL  180.00   0.0  0
 1VB  CONST_27  H16  CAM  CAY  NAQ    0.00   0.0  0
 1VB  CONST_28  H19  CAN  CAZ  CAY  180.00   0.0  0
 1VB  CONST_29  H17  CAG  CAM  CAY  180.00   0.0  0
 1VB  CONST_30  H18  CAH  CAG  CAM  180.00   0.0  0
 1VB  CONST_31  H20  NAS  CAW  NAQ  180.00   0.0  0
 1VB  CONST_32  CAO  CAT  NAR  CBA  180.00   0.0  0
 1VB  CONST_33  OAC  CAT  NAR  CBA    0.00   0.0  0
 1VB  CONST_34  H11  NAR  CAT  OAC  180.00   0.0  0
 1VB  Var_01    OAF  SBB  CAV  CAK  -15.84  30.0  2
 1VB  Var_02    NAQ  CAW  CAP  CAO   -8.76  30.0  3
 1VB  Var_03    CAW  CAP  CAO  CAT  173.26  30.0  3
 1VB  Var_04    H3   NAB  SBB  CAV  -74.74  30.0  3
 1VB  Var_05    CAP  CAO  CAT  NAR  141.95  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 1VB  chir_01  CBA  CAU  NAR  CAA  negativ

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
 1VB  plan-1  CAI  0.020
 1VB  plan-1  CAK  0.020
 1VB  plan-1  CAV  0.020
 1VB  plan-1  SBB  0.020
 1VB  plan-1  CAL  0.020
 1VB  plan-1  CAJ  0.020
 1VB  plan-1  CAU  0.020
 1VB  plan-1  CBA  0.020
 1VB  plan-1  H1   0.020
 1VB  plan-1  H2   0.020
 1VB  plan-1  H5   0.020
 1VB  plan-1  H6   0.020
 1VB  plan-2  CAP  0.020
 1VB  plan-2  CAW  0.020
 1VB  plan-2  NAQ  0.020
 1VB  plan-2  CAY  0.020
 1VB  plan-2  CAM  0.020
 1VB  plan-2  CAG  0.020
 1VB  plan-2  CAH  0.020
 1VB  plan-2  CAN  0.020
 1VB  plan-2  CAZ  0.020
 1VB  plan-2  CAX  0.020
 1VB  plan-2  OAD  0.020
 1VB  plan-2  NAS  0.020
 1VB  plan-2  H16  0.020
 1VB  plan-2  H17  0.020
 1VB  plan-2  H18  0.020
 1VB  plan-2  H19  0.020
 1VB  plan-2  H20  0.020
 1VB  plan-3  CBA  0.020
 1VB  plan-3  NAR  0.020
 1VB  plan-3  CAT  0.020
 1VB  plan-3  OAC  0.020
 1VB  plan-3  CAO  0.020
 1VB  plan-3  H11  0.020

