# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 08:53:46 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H](Cc1ccccc1)NC(=O)CCC2=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
 1VA  1VA  N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide  ligand  47  26  .  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_1VA
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
 1VA  CAI  C  CR16  0  -0.311   3.2727   1.6414   0.6659
 1VA  CAE  C  CR16  0  -0.240   2.8335   2.7379  -0.0651
 1VA  CAD  C  CR16  0  -0.274   3.3644   2.9948  -1.3217
 1VA  CAF  C  CR16  0  -0.241   4.3367   2.1481  -1.8397
 1VA  CAJ  C  CR16  0  -0.292   4.7674   1.0517  -1.1067
 1VA  CAU  C  CR6   0   0.141   4.2425   0.7824   0.1550
 1VA  CAP  C  CH2   0  -0.512   4.6693  -0.4399   0.9154
 1VA  CAZ  C  CH1   0  -0.115   3.9019  -1.6933   0.4588
 1VA  CAM  C  CH2   0  -0.155   4.3460  -2.9428   1.1993
 1VA  OAC  O  OH1   0  -0.673   4.0501  -2.7932   2.5691
 1VA  NAR  N  NH1   0  -0.638   2.4754  -1.4975   0.5993
 1VA  CAT  C  C     0   0.588   1.6524  -1.1814  -0.4183
 1VA  OAA  O  O     0  -0.493   1.9820  -1.2313  -1.5937
 1VA  CAN  C  CH2   0  -0.589   0.2750  -0.7293   0.0204
 1VA  CAO  C  CH2   0  -0.545  -0.7650  -0.9069  -1.0685
 1VA  CAV  C  CR6   0   0.510  -2.1143  -0.3805  -0.6919
 1VA  NAQ  N  N     0  -0.477  -2.3080   0.2688   0.3978
 1VA  CAX  C  CR66  0   0.258  -3.5771   0.7345   0.6557
 1VA  CAK  C  CR16  0  -0.318  -3.8021   1.4514   1.8388
 1VA  CAG  C  CR16  0  -0.237  -5.0596   1.9351   2.1280
 1VA  CAH  C  CR16  0  -0.261  -6.1281   1.7185   1.2507
 1VA  CAL  C  CR16  0  -0.276  -5.9241   1.0147   0.0840
 1VA  CAY  C  CR66  0  -0.113  -4.6524   0.5208  -0.2204
 1VA  CAW  C  CR6   0   0.540  -4.4171  -0.2243  -1.4513
 1VA  OAB  O  O     0  -0.454  -5.2569  -0.4850  -2.2943
 1VA  NAS  N  NR16  0  -0.703  -3.1101  -0.6303  -1.5930
 1VA  H1   H  HCR6  0   0.244   2.8562   1.4520   1.6484
 1VA  H2   H  HCR6  0   0.250   2.0784   3.3930   0.3507
 1VA  H3   H  HCR6  0   0.251   3.0252   3.8497  -1.8928
 1VA  H4   H  HCR6  0   0.250   4.7592   2.3424  -2.8175
 1VA  H5   H  HCR6  0   0.241   5.5221   0.3936  -1.5226
 1VA  H6   H  HCH2  0   0.248   5.7377  -0.6212   0.7701
 1VA  H7   H  HCH2  0   0.251   4.5142  -0.2896   1.9864
 1VA  H8   H  HCH1  0   0.266   4.1054  -1.8620  -0.5996
 1VA  H9   H  HCH2  0   0.215   3.8302  -3.8085   0.7666
 1VA  H10  H  HCH2  0   0.206   5.4204  -3.0846   1.0269
 1VA  H11  H  HOH1  0   0.461   4.3167  -3.5948   3.0274
 1VA  H12  H  HNH1  0   0.392   2.1197  -1.4060   1.5386
 1VA  H13  H  HCH2  0   0.267  -0.0268  -1.2530   0.9291
 1VA  H14  H  HCH2  0   0.280   0.3570   0.3261   0.2946
 1VA  H15  H  HCH2  0   0.287  -0.4479  -0.4013  -1.9848
 1VA  H16  H  HCH2  0   0.281  -0.8679  -1.9638  -1.3311
 1VA  H17  H  HCR6  0   0.264  -2.9721   1.6177   2.5134
 1VA  H18  H  HCR6  0   0.269  -5.2224   2.4896   3.0430
 1VA  H19  H  HCR6  0   0.266  -7.1103   2.1033   1.4891
 1VA  H20  H  HCR6  0   0.268  -6.7431   0.8414  -0.6016
 1VA  H21  H  HNR6  0   0.428  -2.8828  -1.1524  -2.4302

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
 1VA  CAH  CAG  aromatic  1.399  0.020  1.399
 1VA  CAH  CAL  aromatic  1.378  0.020  1.378
 1VA  CAG  CAK  aromatic  1.378  0.020  1.378
 1VA  CAL  CAY  aromatic  1.398  0.020  1.398
 1VA  CAK  CAX  aromatic  1.402  0.020  1.402
 1VA  CAY  CAX  aromatic  1.403  0.020  1.403
 1VA  CAY  CAW  single    1.458  0.020  1.458
 1VA  OAB  CAW  double    1.218  0.020  1.218
 1VA  CAX  NAQ  single    1.376  0.020  1.376
 1VA  CAW  NAS  single    1.376  0.020  1.376
 1VA  NAQ  CAV  double    1.283  0.020  1.283
 1VA  NAS  CAV  single    1.366  0.020  1.366
 1VA  CAV  CAO  single    1.497  0.020  1.497
 1VA  CAN  CAO  single    1.516  0.020  1.516
 1VA  CAN  CAT  single    1.515  0.020  1.515
 1VA  OAC  CAM  single    1.409  0.020  1.409
 1VA  NAR  CAT  single    1.346  0.020  1.346
 1VA  NAR  CAZ  single    1.447  0.020  1.447
 1VA  CAM  CAZ  single    1.519  0.020  1.519
 1VA  CAT  OAA  double    1.222  0.020  1.222
 1VA  CAZ  CAP  single    1.539  0.020  1.539
 1VA  CAP  CAU  single    1.501  0.020  1.501
 1VA  CAI  CAU  aromatic  1.393  0.020  1.393
 1VA  CAI  CAE  aromatic  1.389  0.020  1.389
 1VA  CAU  CAJ  aromatic  1.393  0.020  1.393
 1VA  CAE  CAD  aromatic  1.388  0.020  1.388
 1VA  CAJ  CAF  aromatic  1.387  0.020  1.387
 1VA  CAD  CAF  aromatic  1.389  0.020  1.389
 1VA  CAI  H1   single    0.930  0.020  1.080
 1VA  CAE  H2   single    0.930  0.020  1.080
 1VA  CAD  H3   single    0.930  0.020  1.080
 1VA  CAF  H4   single    0.930  0.020  1.080
 1VA  CAJ  H5   single    0.930  0.020  1.080
 1VA  CAP  H6   single    0.970  0.020  1.090
 1VA  CAP  H7   single    0.970  0.020  1.090
 1VA  CAZ  H8   single    0.970  0.020  1.090
 1VA  CAM  H9   single    0.970  0.020  1.090
 1VA  CAM  H10  single    0.970  0.020  1.090
 1VA  OAC  H11  single    0.850  0.020  0.980
 1VA  NAR  H12  single    0.860  0.020  1.020
 1VA  CAN  H13  single    0.970  0.020  1.090
 1VA  CAN  H14  single    0.970  0.020  1.090
 1VA  CAO  H15  single    0.970  0.020  1.090
 1VA  CAO  H16  single    0.970  0.020  1.090
 1VA  CAK  H17  single    0.930  0.020  1.080
 1VA  CAG  H18  single    0.930  0.020  1.080
 1VA  CAH  H19  single    0.930  0.020  1.080
 1VA  CAL  H20  single    0.930  0.020  1.080
 1VA  NAS  H21  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
 1VA  H1   CAI  CAU  119.50  3.000
 1VA  H1   CAI  CAE  119.57  3.000
 1VA  CAU  CAI  CAE  120.93  3.000
 1VA  H2   CAE  CAD  120.16  3.000
 1VA  H2   CAE  CAI  119.73  3.000
 1VA  CAD  CAE  CAI  120.11  3.000
 1VA  H3   CAD  CAF  120.26  3.000
 1VA  H3   CAD  CAE  120.25  3.000
 1VA  CAF  CAD  CAE  119.49  3.000
 1VA  H4   CAF  CAJ  119.85  3.000
 1VA  H4   CAF  CAD  120.03  3.000
 1VA  CAJ  CAF  CAD  120.12  3.000
 1VA  H5   CAJ  CAU  119.50  3.000
 1VA  H5   CAJ  CAF  119.54  3.000
 1VA  CAU  CAJ  CAF  120.96  3.000
 1VA  CAP  CAU  CAJ  120.60  3.000
 1VA  CAJ  CAU  CAI  118.39  3.000
 1VA  CAP  CAU  CAI  120.95  3.000
 1VA  H7   CAP  H6   106.97  3.000
 1VA  H7   CAP  CAZ  109.40  3.000
 1VA  H6   CAP  CAZ  108.23  3.000
 1VA  H7   CAP  CAU  110.12  3.000
 1VA  H6   CAP  CAU  110.21  3.000
 1VA  CAZ  CAP  CAU  111.78  3.000
 1VA  H8   CAZ  NAR  107.40  3.000
 1VA  H8   CAZ  CAM  106.94  3.000
 1VA  NAR  CAZ  CAM  110.63  3.000
 1VA  H8   CAZ  CAP  108.71  3.000
 1VA  CAM  CAZ  CAP  112.31  3.000
 1VA  NAR  CAZ  CAP  110.64  3.000
 1VA  H10  CAM  H9   107.25  3.000
 1VA  H10  CAM  OAC  111.84  3.000
 1VA  H9   CAM  OAC  111.62  3.000
 1VA  H10  CAM  CAZ  108.42  3.000
 1VA  H9   CAM  CAZ  108.63  3.000
 1VA  OAC  CAM  CAZ  108.97  3.000
 1VA  H11  OAC  CAM  108.47  3.000
 1VA  H12  NAR  CAT  117.84  3.000
 1VA  H12  NAR  CAZ  116.77  3.000
 1VA  CAT  NAR  CAZ  124.13  3.000
 1VA  CAN  CAT  OAA  122.42  3.000
 1VA  OAA  CAT  NAR  123.55  3.000
 1VA  CAN  CAT  NAR  114.02  3.000
 1VA  H14  CAN  H13  105.97  3.000
 1VA  H14  CAN  CAO  110.15  3.000
 1VA  H13  CAN  CAO  110.62  3.000
 1VA  H14  CAN  CAT  107.01  3.000
 1VA  H13  CAN  CAT  110.45  3.000
 1VA  CAO  CAN  CAT  112.38  3.000
 1VA  H16  CAO  H15  105.83  3.000
 1VA  H16  CAO  CAV  108.38  3.000
 1VA  H15  CAO  CAV  108.04  3.000
 1VA  H16  CAO  CAN  110.49  3.000
 1VA  H15  CAO  CAN  110.42  3.000
 1VA  CAV  CAO  CAN  113.36  3.000
 1VA  NAS  CAV  NAQ  122.87  3.000
 1VA  NAS  CAV  CAO  115.28  3.000
 1VA  NAQ  CAV  CAO  121.85  3.000
 1VA  CAX  NAQ  CAV  118.01  3.000
 1VA  CAY  CAX  CAK  118.80  3.000
 1VA  CAY  CAX  NAQ  122.55  3.000
 1VA  CAK  CAX  NAQ  118.64  3.000
 1VA  H17  CAK  CAG  121.00  3.000
 1VA  H17  CAK  CAX  118.79  3.000
 1VA  CAG  CAK  CAX  120.21  3.000
 1VA  H18  CAG  CAH  119.63  3.000
 1VA  H18  CAG  CAK  119.64  3.000
 1VA  CAH  CAG  CAK  120.72  3.000
 1VA  H19  CAH  CAL  120.20  3.000
 1VA  H19  CAH  CAG  120.01  3.000
 1VA  CAL  CAH  CAG  119.80  3.000
 1VA  H20  CAL  CAY  119.61  3.000
 1VA  H20  CAL  CAH  120.41  3.000
 1VA  CAY  CAL  CAH  119.97  3.000
 1VA  CAW  CAY  CAL  120.75  3.000
 1VA  CAW  CAY  CAX  118.76  3.000
 1VA  CAL  CAY  CAX  120.49  3.000
 1VA  NAS  CAW  OAB  121.37  3.000
 1VA  NAS  CAW  CAY  113.02  3.000
 1VA  OAB  CAW  CAY  125.61  3.000
 1VA  H21  NAS  CAW  116.78  3.000
 1VA  H21  NAS  CAV  118.43  3.000
 1VA  CAW  NAS  CAV  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
 1VA  CONST_01  CAF  CAJ  CAU  CAI     0.00   0.0  0
 1VA  CONST_02  CAF  CAD  CAE  CAI     0.00   0.0  0
 1VA  CONST_03  CAJ  CAU  CAI  CAE     0.00   0.0  0
 1VA  CONST_04  CAJ  CAF  CAD  CAE     0.00   0.0  0
 1VA  CONST_05  CAU  CAI  CAE  CAD     0.00   0.0  0
 1VA  CONST_06  CAU  CAJ  CAF  CAD     0.00   0.0  0
 1VA  CONST_07  CAH  CAG  CAK  CAX     0.00   0.0  0
 1VA  CONST_08  CAH  CAL  CAY  CAX     0.00   0.0  0
 1VA  CONST_09  CAL  CAH  CAG  CAK     0.00   0.0  0
 1VA  CONST_10  CAL  CAY  CAX  CAK     0.00   0.0  0
 1VA  CONST_11  CAY  CAL  CAH  CAG     0.00   0.0  0
 1VA  CONST_12  CAY  CAX  CAK  CAG     0.00   0.0  0
 1VA  CONST_13  CAY  CAW  NAS  CAV     0.00   0.0  0
 1VA  CONST_14  CAW  NAS  CAV  NAQ     0.00   0.0  0
 1VA  CONST_15  NAS  CAV  NAQ  CAX     0.00   0.0  0
 1VA  CONST_16  CAP  CAU  CAI  CAE   180.00   0.0  0
 1VA  CONST_17  CAP  CAU  CAJ  CAF   180.00   0.0  0
 1VA  CONST_18  CAX  NAQ  CAV  CAO   180.00   0.0  0
 1VA  CONST_19  CAW  NAS  CAV  CAO   180.00   0.0  0
 1VA  CONST_20  OAB  CAW  NAS  CAV   180.00   0.0  0
 1VA  CONST_21  H5   CAJ  CAU  CAI   180.00   0.0  0
 1VA  CONST_22  H3   CAD  CAE  CAI   180.00   0.0  0
 1VA  CONST_23  H4   CAF  CAD  CAE   180.00   0.0  0
 1VA  CONST_24  H1   CAI  CAE  CAD   180.00   0.0  0
 1VA  CONST_25  H2   CAE  CAD  CAF   180.00   0.0  0
 1VA  CONST_26  H17  CAK  CAX  NAQ     0.00   0.0  0
 1VA  CONST_27  H18  CAG  CAK  CAX   180.00   0.0  0
 1VA  CONST_28  H20  CAL  CAY  CAX   180.00   0.0  0
 1VA  CONST_29  H19  CAH  CAG  CAK   180.00   0.0  0
 1VA  CONST_30  H21  NAS  CAV  NAQ   180.00   0.0  0
 1VA  CONST_31  CAN  CAT  NAR  CAZ   180.00   0.0  0
 1VA  CONST_32  OAA  CAT  NAR  CAZ     0.00   0.0  0
 1VA  CONST_33  H12  NAR  CAT  OAA   180.00   0.0  0
 1VA  Var_01    CAZ  CAP  CAU  CAI    95.27  30.0  2
 1VA  Var_02    NAQ  CAV  CAO  CAN     6.39  30.0  2
 1VA  Var_03    CAV  CAO  CAN  CAT  -176.04  30.0  3
 1VA  Var_04    CAO  CAN  CAT  NAR  -157.38  30.0  2

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
 1VA  chir_01  CAZ  NAR  CAM  CAP  positiv

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
 1VA  plan-1  CAI  0.020
 1VA  plan-1  CAE  0.020
 1VA  plan-1  CAD  0.020
 1VA  plan-1  CAF  0.020
 1VA  plan-1  CAJ  0.020
 1VA  plan-1  CAU  0.020
 1VA  plan-1  CAP  0.020
 1VA  plan-1  H1   0.020
 1VA  plan-1  H2   0.020
 1VA  plan-1  H3   0.020
 1VA  plan-1  H4   0.020
 1VA  plan-1  H5   0.020
 1VA  plan-2  CAO  0.020
 1VA  plan-2  CAV  0.020
 1VA  plan-2  NAQ  0.020
 1VA  plan-2  CAX  0.020
 1VA  plan-2  CAK  0.020
 1VA  plan-2  CAG  0.020
 1VA  plan-2  CAH  0.020
 1VA  plan-2  CAL  0.020
 1VA  plan-2  CAY  0.020
 1VA  plan-2  CAW  0.020
 1VA  plan-2  OAB  0.020
 1VA  plan-2  NAS  0.020
 1VA  plan-2  H17  0.020
 1VA  plan-2  H18  0.020
 1VA  plan-2  H19  0.020
 1VA  plan-2  H20  0.020
 1VA  plan-2  H21  0.020
 1VA  plan-3  CAZ  0.020
 1VA  plan-3  NAR  0.020
 1VA  plan-3  CAT  0.020
 1VA  plan-3  OAA  0.020
 1VA  plan-3  CAN  0.020
 1VA  plan-3  H12  0.020

