# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 08:15:41 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-phenylpropyl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccccc3
#
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
 1V9  1V9  3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-phenylpropyl]propanamide  ligand  46  25  .  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_1V9
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
 1V9  CAI  C  CR16  0  -0.315   5.5272   0.2251  -1.0532
 1V9  CAE  C  CR16  0  -0.241   6.3005  -0.7993  -1.5843
 1V9  CAD  C  CR16  0  -0.271   6.1043  -2.1078  -1.1640
 1V9  CAF  C  CR16  0  -0.241   5.1305  -2.3836  -0.2120
 1V9  CAJ  C  CR16  0  -0.310   4.3606  -1.3567   0.3166
 1V9  CAT  C  CR6   0   0.163   4.5523  -0.0415  -0.0981
 1V9  CAY  C  CH1   0  -0.139   3.7644   1.0961   0.5154
 1V9  CAM  C  CH2   0  -0.445   4.3679   1.5140   1.8585
 1V9  CAA  C  CH3   0  -0.667   3.7278   2.7625   2.4498
 1V9  NAQ  N  NH1   0  -0.648   2.3660   0.7649   0.6913
 1V9  CAS  C  C     0   0.580   1.4919   0.7276  -0.3285
 1V9  OAB  O  O     0  -0.494   1.7979   1.0383  -1.4710
 1V9  CAN  C  CH2   0  -0.584   0.1031   0.2481   0.0355
 1V9  CAO  C  CH2   0  -0.546  -0.9674   1.0053  -0.7295
 1V9  CAU  C  CR6   0   0.512  -2.3463   0.4642  -0.5170
 1V9  NAP  N  N     0  -0.477  -2.5455  -0.6676   0.0539
 1V9  CAW  C  CR66  0   0.257  -3.8430  -1.1099   0.1760
 1V9  CAK  C  CR16  0  -0.318  -4.0752  -2.3499   0.7867
 1V9  CAG  C  CR16  0  -0.237  -5.3615  -2.8244   0.9241
 1V9  CAH  C  CR16  0  -0.261  -6.4518  -2.0797   0.4605
 1V9  CAL  C  CR16  0  -0.276  -6.2409  -0.8586  -0.1415
 1V9  CAX  C  CR66  0  -0.113  -4.9402  -0.3685  -0.2886
 1V9  CAV  C  CR6   0   0.540  -4.6971   0.9188  -0.9281
 1V9  OAC  O  O     0  -0.453  -5.5529   1.6627  -1.3726
 1V9  NAR  N  NR16  0  -0.704  -3.3613   1.2437  -0.9934
 1V9  H1   H  HCR6  0   0.247   5.6826   1.2446  -1.3879
 1V9  H2   H  HCR6  0   0.254   7.0522  -0.5766  -2.3308
 1V9  H3   H  HCR6  0   0.254   6.7064  -2.9078  -1.5750
 1V9  H4   H  HCR6  0   0.254   4.9703  -3.4013   0.1204
 1V9  H5   H  HCR6  0   0.244   3.6006  -1.5854   1.0546
 1V9  H6   H  HCH1  0   0.255   3.8217   1.9537  -0.1610
 1V9  H7   H  HCH2  0   0.233   4.2973   0.6783   2.5627
 1V9  H8   H  HCH2  0   0.247   5.4339   1.6889   1.7011
 1V9  H9   H  HCH3  0   0.237   4.2490   3.0656   3.3577
 1V9  H10  H  HCH3  0   0.225   3.7728   3.5964   1.7472
 1V9  H11  H  HCH3  0   0.225   2.6811   2.6069   2.7122
 1V9  H12  H  HNH1  0   0.401   2.0559   0.4684   1.6030
 1V9  H13  H  HCH2  0   0.283   0.0495  -0.8172  -0.2033
 1V9  H14  H  HCH2  0   0.264  -0.0668   0.3292   1.1102
 1V9  H15  H  HCH2  0   0.281  -0.9557   2.0629  -0.4513
 1V9  H16  H  HCH2  0   0.290  -0.7587   0.9756  -1.8030
 1V9  H17  H  HCR6  0   0.264  -3.2284  -2.9225   1.1426
 1V9  H18  H  HCR6  0   0.269  -5.5309  -3.7832   1.3965
 1V9  H19  H  HCR6  0   0.266  -7.4565  -2.4627   0.5758
 1V9  H20  H  HCR6  0   0.268  -7.0770  -0.2742  -0.5022
 1V9  H21  H  HNR6  0   0.428  -3.1274   2.1260  -1.4318

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
 1V9  CAH  CAL  aromatic  1.378  0.020  1.378
 1V9  CAH  CAG  aromatic  1.399  0.020  1.399
 1V9  CAL  CAX  aromatic  1.398  0.020  1.398
 1V9  CAG  CAK  aromatic  1.378  0.020  1.378
 1V9  CAX  CAV  single    1.458  0.020  1.458
 1V9  CAX  CAW  aromatic  1.403  0.020  1.403
 1V9  OAC  CAV  double    1.218  0.020  1.218
 1V9  CAK  CAW  aromatic  1.402  0.020  1.402
 1V9  CAV  NAR  single    1.376  0.020  1.376
 1V9  CAW  NAP  single    1.376  0.020  1.376
 1V9  CAE  CAD  aromatic  1.388  0.020  1.388
 1V9  CAE  CAI  aromatic  1.389  0.020  1.389
 1V9  CAD  CAF  aromatic  1.389  0.020  1.389
 1V9  NAP  CAU  double    1.283  0.020  1.283
 1V9  NAR  CAU  single    1.366  0.020  1.366
 1V9  CAI  CAT  aromatic  1.391  0.020  1.391
 1V9  CAN  CAO  single    1.518  0.020  1.518
 1V9  CAN  CAS  single    1.514  0.020  1.514
 1V9  CAU  CAO  single    1.496  0.020  1.496
 1V9  NAQ  CAS  single    1.344  0.020  1.344
 1V9  NAQ  CAY  single    1.448  0.020  1.448
 1V9  CAF  CAJ  aromatic  1.388  0.020  1.388
 1V9  CAS  OAB  double    1.223  0.020  1.223
 1V9  CAT  CAJ  aromatic  1.392  0.020  1.392
 1V9  CAT  CAY  single    1.514  0.020  1.514
 1V9  CAY  CAM  single    1.531  0.020  1.531
 1V9  CAM  CAA  single    1.523  0.020  1.523
 1V9  CAI  H1   single    0.930  0.020  1.080
 1V9  CAE  H2   single    0.930  0.020  1.080
 1V9  CAD  H3   single    0.930  0.020  1.080
 1V9  CAF  H4   single    0.930  0.020  1.080
 1V9  CAJ  H5   single    0.930  0.020  1.080
 1V9  CAY  H6   single    0.970  0.020  1.090
 1V9  CAM  H7   single    0.970  0.020  1.090
 1V9  CAM  H8   single    0.970  0.020  1.090
 1V9  CAA  H9   single    0.970  0.020  1.090
 1V9  CAA  H10  single    0.970  0.020  1.090
 1V9  CAA  H11  single    0.970  0.020  1.090
 1V9  NAQ  H12  single    0.860  0.020  1.020
 1V9  CAN  H13  single    0.970  0.020  1.090
 1V9  CAN  H14  single    0.970  0.020  1.090
 1V9  CAO  H15  single    0.970  0.020  1.090
 1V9  CAO  H16  single    0.970  0.020  1.090
 1V9  CAK  H17  single    0.930  0.020  1.080
 1V9  CAG  H18  single    0.930  0.020  1.080
 1V9  CAH  H19  single    0.930  0.020  1.080
 1V9  CAL  H20  single    0.930  0.020  1.080
 1V9  NAR  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
 1V9  H1   CAI  CAT  119.52  3.000
 1V9  H1   CAI  CAE  119.71  3.000
 1V9  CAT  CAI  CAE  120.76  3.000
 1V9  H2   CAE  CAD  120.05  3.000
 1V9  H2   CAE  CAI  119.90  3.000
 1V9  CAD  CAE  CAI  120.05  3.000
 1V9  H3   CAD  CAF  120.23  3.000
 1V9  H3   CAD  CAE  120.20  3.000
 1V9  CAF  CAD  CAE  119.57  3.000
 1V9  H4   CAF  CAJ  119.76  3.000
 1V9  H4   CAF  CAD  120.04  3.000
 1V9  CAJ  CAF  CAD  120.19  3.000
 1V9  H5   CAJ  CAT  119.92  3.000
 1V9  H5   CAJ  CAF  119.48  3.000
 1V9  CAT  CAJ  CAF  120.59  3.000
 1V9  CAY  CAT  CAJ  121.17  3.000
 1V9  CAY  CAT  CAI  119.95  3.000
 1V9  CAJ  CAT  CAI  118.83  3.000
 1V9  H6   CAY  NAQ  107.76  3.000
 1V9  H6   CAY  CAM  107.94  3.000
 1V9  NAQ  CAY  CAM  109.67  3.000
 1V9  H6   CAY  CAT  108.15  3.000
 1V9  CAM  CAY  CAT  110.83  3.000
 1V9  NAQ  CAY  CAT  112.34  3.000
 1V9  H8   CAM  H7   106.14  3.000
 1V9  H8   CAM  CAA  109.58  3.000
 1V9  H7   CAM  CAA  110.42  3.000
 1V9  H8   CAM  CAY  107.59  3.000
 1V9  H7   CAM  CAY  109.30  3.000
 1V9  CAA  CAM  CAY  113.51  3.000
 1V9  H11  CAA  H10  107.67  3.000
 1V9  H11  CAA  H9   107.36  3.000
 1V9  H10  CAA  H9   107.70  3.000
 1V9  H11  CAA  CAM  112.34  3.000
 1V9  H10  CAA  CAM  111.05  3.000
 1V9  H9   CAA  CAM  110.52  3.000
 1V9  H12  NAQ  CAS  118.58  3.000
 1V9  H12  NAQ  CAY  118.33  3.000
 1V9  CAS  NAQ  CAY  122.85  3.000
 1V9  CAN  CAS  OAB  122.33  3.000
 1V9  OAB  CAS  NAQ  122.63  3.000
 1V9  CAN  CAS  NAQ  115.03  3.000
 1V9  H14  CAN  H13  106.27  3.000
 1V9  H14  CAN  CAO  110.46  3.000
 1V9  H13  CAN  CAO  109.96  3.000
 1V9  H14  CAN  CAS  110.87  3.000
 1V9  H13  CAN  CAS  107.53  3.000
 1V9  CAO  CAN  CAS  111.58  3.000
 1V9  H16  CAO  H15  105.90  3.000
 1V9  H16  CAO  CAU  107.78  3.000
 1V9  H15  CAO  CAU  108.86  3.000
 1V9  H16  CAO  CAN  110.27  3.000
 1V9  H15  CAO  CAN  110.28  3.000
 1V9  CAU  CAO  CAN  113.44  3.000
 1V9  NAR  CAU  NAP  122.91  3.000
 1V9  NAR  CAU  CAO  115.40  3.000
 1V9  NAP  CAU  CAO  121.68  3.000
 1V9  CAW  NAP  CAU  117.99  3.000
 1V9  CAX  CAW  CAK  118.82  3.000
 1V9  CAK  CAW  NAP  118.63  3.000
 1V9  CAX  CAW  NAP  122.55  3.000
 1V9  H17  CAK  CAG  121.02  3.000
 1V9  H17  CAK  CAW  118.80  3.000
 1V9  CAG  CAK  CAW  120.18  3.000
 1V9  H18  CAG  CAH  119.61  3.000
 1V9  H18  CAG  CAK  119.66  3.000
 1V9  CAH  CAG  CAK  120.73  3.000
 1V9  H19  CAH  CAL  120.18  3.000
 1V9  H19  CAH  CAG  120.00  3.000
 1V9  CAL  CAH  CAG  119.81  3.000
 1V9  H20  CAL  CAX  119.64  3.000
 1V9  H20  CAL  CAH  120.41  3.000
 1V9  CAX  CAL  CAH  119.95  3.000
 1V9  CAV  CAX  CAL  120.73  3.000
 1V9  CAV  CAX  CAW  118.77  3.000
 1V9  CAL  CAX  CAW  120.49  3.000
 1V9  NAR  CAV  OAC  121.36  3.000
 1V9  NAR  CAV  CAX  113.03  3.000
 1V9  OAC  CAV  CAX  125.61  3.000
 1V9  H21  NAR  CAV  116.77  3.000
 1V9  H21  NAR  CAU  118.48  3.000
 1V9  CAV  NAR  CAU  124.75  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
 1V9  CONST_01  CAF  CAD  CAE  CAI     0.00   0.0  0
 1V9  CONST_02  CAF  CAJ  CAT  CAI     0.00   0.0  0
 1V9  CONST_03  CAJ  CAF  CAD  CAE     0.00   0.0  0
 1V9  CONST_04  CAJ  CAT  CAI  CAE     0.00   0.0  0
 1V9  CONST_05  CAT  CAI  CAE  CAD     0.00   0.0  0
 1V9  CONST_06  CAT  CAJ  CAF  CAD     0.00   0.0  0
 1V9  CONST_07  CAH  CAL  CAX  CAW     0.00   0.0  0
 1V9  CONST_08  CAH  CAG  CAK  CAW     0.00   0.0  0
 1V9  CONST_09  CAL  CAH  CAG  CAK     0.00   0.0  0
 1V9  CONST_10  CAL  CAX  CAW  CAK     0.00   0.0  0
 1V9  CONST_11  CAX  CAL  CAH  CAG     0.00   0.0  0
 1V9  CONST_12  CAX  CAW  CAK  CAG     0.00   0.0  0
 1V9  CONST_13  CAX  CAV  NAR  CAU     0.00   0.0  0
 1V9  CONST_14  CAV  NAR  CAU  NAP     0.00   0.0  0
 1V9  CONST_15  NAR  CAU  NAP  CAW     0.00   0.0  0
 1V9  CONST_16  CAY  CAT  CAI  CAE   180.00   0.0  0
 1V9  CONST_17  CAY  CAT  CAJ  CAF   180.00   0.0  0
 1V9  CONST_18  CAW  NAP  CAU  CAO   180.00   0.0  0
 1V9  CONST_19  CAV  NAR  CAU  CAO   180.00   0.0  0
 1V9  CONST_20  OAC  CAV  NAR  CAU   180.00   0.0  0
 1V9  CONST_21  H3   CAD  CAE  CAI   180.00   0.0  0
 1V9  CONST_22  H5   CAJ  CAT  CAI   180.00   0.0  0
 1V9  CONST_23  H4   CAF  CAD  CAE   180.00   0.0  0
 1V9  CONST_24  H1   CAI  CAE  CAD   180.00   0.0  0
 1V9  CONST_25  H2   CAE  CAD  CAF   180.00   0.0  0
 1V9  CONST_26  H17  CAK  CAW  NAP     0.00   0.0  0
 1V9  CONST_27  H20  CAL  CAX  CAW   180.00   0.0  0
 1V9  CONST_28  H18  CAG  CAK  CAW   180.00   0.0  0
 1V9  CONST_29  H19  CAH  CAG  CAK   180.00   0.0  0
 1V9  CONST_30  H21  NAR  CAU  NAP   180.00   0.0  0
 1V9  CONST_31  CAN  CAS  NAQ  CAY   180.00   0.0  0
 1V9  CONST_32  OAB  CAS  NAQ  CAY     0.00   0.0  0
 1V9  CONST_33  H12  NAQ  CAS  OAB   180.00   0.0  0
 1V9  Var_01    NAP  CAU  CAO  CAN   -12.03  30.0  3
 1V9  Var_02    CAU  CAO  CAN  CAS   173.60  30.0  3
 1V9  Var_03    CAO  CAN  CAS  NAQ   142.87  30.0  2
 1V9  Var_04    H9   CAA  CAM  CAY  -175.08  30.0  3

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
 1V9  chir_01  CAY  NAQ  CAT  CAM  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
 1V9  plan-1  CAI  0.020
 1V9  plan-1  CAE  0.020
 1V9  plan-1  CAD  0.020
 1V9  plan-1  CAF  0.020
 1V9  plan-1  CAJ  0.020
 1V9  plan-1  CAT  0.020
 1V9  plan-1  CAY  0.020
 1V9  plan-1  H1   0.020
 1V9  plan-1  H2   0.020
 1V9  plan-1  H3   0.020
 1V9  plan-1  H4   0.020
 1V9  plan-1  H5   0.020
 1V9  plan-2  CAO  0.020
 1V9  plan-2  CAU  0.020
 1V9  plan-2  NAP  0.020
 1V9  plan-2  CAW  0.020
 1V9  plan-2  CAK  0.020
 1V9  plan-2  CAG  0.020
 1V9  plan-2  CAH  0.020
 1V9  plan-2  CAL  0.020
 1V9  plan-2  CAX  0.020
 1V9  plan-2  CAV  0.020
 1V9  plan-2  OAC  0.020
 1V9  plan-2  NAR  0.020
 1V9  plan-2  H17  0.020
 1V9  plan-2  H18  0.020
 1V9  plan-2  H19  0.020
 1V9  plan-2  H20  0.020
 1V9  plan-2  H21  0.020
 1V9  plan-3  CAY  0.020
 1V9  plan-3  NAQ  0.020
 1V9  plan-3  CAS  0.020
 1V9  plan-3  OAB  0.020
 1V9  plan-3  CAN  0.020
 1V9  plan-3  H12  0.020

