# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 11:38:38 2020
#   Inital geometry file: a 133 line input string
#   Ligand name: N-{(1S)-1-[4-(1H-imidazol-1-yl)phenyl]ethyl}-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccc(cc3)n4ccnc4
#
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
 1VD  1VD  N-{(1S)-1-[4-(1H-imidazol-1-yl)phenyl]ethyl}-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide  ligand  50  29  .  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_1VD
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
 1VD  CAM  C  CR15  0  -0.116   6.8882  -0.8468  -1.8698
 1VD  CAF  C  CR15  0  -0.215   7.8662  -1.7952  -1.8378
 1VD  NAQ  N  N     0  -0.446   7.8863  -2.4169  -0.6197
 1VD  CAN  C  CR15  0   0.087   6.9329  -1.8580   0.0733
 1VD  NBC  N  NR5   0  -0.521   6.2893  -0.8964  -0.6362
 1VD  CAW  C  CR6   0   0.338   5.2206  -0.0953  -0.1809
 1VD  CAJ  C  CR16  0  -0.282   5.1797   1.2559  -0.4982
 1VD  CAH  C  CR16  0  -0.305   4.1205   2.0313  -0.0542
 1VD  CAI  C  CR16  0  -0.283   4.2051  -0.6595   0.5821
 1VD  CAG  C  CR16  0  -0.298   3.1645   0.1339   1.0388
 1VD  CAV  C  CR6   0   0.148   3.1052   1.4867   0.7232
 1VD  CBB  C  CH1   0  -0.141   2.0066   2.3795   1.2581
 1VD  CAA  C  CH3   0  -0.677   2.3295   2.8325   2.6779
 1VD  NAS  N  NH1   0  -0.650   0.7127   1.7307   1.2514
 1VD  CAU  C  C     0   0.583   0.0637   1.4199   0.1164
 1VD  OAB  O  O     0  -0.492   0.5083   1.6958  -0.9881
 1VD  CAO  C  CH2   0  -0.583  -1.2435   0.6806   0.3083
 1VD  CAP  C  CH2   0  -0.543  -2.2611   1.0655  -0.7500
 1VD  CAX  C  CR6   0   0.508  -3.5488   0.3116  -0.6402
 1VD  NAR  N  N     0  -0.477  -3.7088  -0.6348   0.2114
 1VD  CAZ  C  CR66  0   0.258  -4.9225  -1.2840   0.2341
 1VD  CAK  C  CR16  0  -0.318  -5.1127  -2.3207   1.1577
 1VD  CAD  C  CR16  0  -0.237  -6.3153  -2.9915   1.2090
 1VD  CAE  C  CR16  0  -0.261  -7.3619  -2.6506   0.3448
 1VD  CAL  C  CR16  0  -0.276  -7.1908  -1.6346  -0.5698
 1VD  CBA  C  CR66  0  -0.112  -5.9752  -0.9474  -0.6310
 1VD  CAY  C  CR6   0   0.540  -5.7766   0.1309  -1.5916
 1VD  OAC  O  O     0  -0.454  -6.6014   0.5234  -2.3976
 1VD  NAT  N  NR16  0  -0.702  -4.5259   0.6982  -1.5127
 1VD  H1   H  HCR5  0   0.298   6.5563  -0.1793  -2.6468
 1VD  H2   H  HCR5  0   0.257   8.5498  -2.0634  -2.6285
 1VD  H3   H  HCR5  0   0.289   6.6728  -2.0857   1.0961
 1VD  H4   H  HCR6  0   0.277   5.9717   1.7081  -1.0809
 1VD  H5   H  HCR6  0   0.259   4.0922   3.0828  -0.3142
 1VD  H6   H  HCR6  0   0.277   4.2151  -1.7177   0.8101
 1VD  H7   H  HCR6  0   0.256   2.3802  -0.3240   1.6287
 1VD  H8   H  HCH1  0   0.261   1.9544   3.2645   0.6175
 1VD  H9   H  HCH3  0   0.248   1.5679   3.5195   3.0490
 1VD  H10  H  HCH3  0   0.236   2.3900   1.9819   3.3594
 1VD  H11  H  HCH3  0   0.252   3.2886   3.3474   2.6989
 1VD  H12  H  HNH1  0   0.404   0.2924   1.4930   2.1357
 1VD  H13  H  HCH2  0   0.283  -1.0302  -0.3902   0.2504
 1VD  H14  H  HCH2  0   0.265  -1.6432   0.8586   1.3074
 1VD  H15  H  HCH2  0   0.283  -2.4811   2.1358  -0.6938
 1VD  H16  H  HCH2  0   0.287  -1.8530   0.8957  -1.7501
 1VD  H17  H  HCR6  0   0.264  -4.3006  -2.5811   1.8242
 1VD  H18  H  HCR6  0   0.269  -6.4504  -3.7907   1.9260
 1VD  H19  H  HCR6  0   0.266  -8.3010  -3.1848   0.3953
 1VD  H20  H  HCR6  0   0.268  -7.9928  -1.3635  -1.2439
 1VD  H21  H  HNR6  0   0.428  -4.3295   1.4569  -2.1539

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
 1VD  CAF  CAM  aromatic  1.363  0.020  1.363
 1VD  CAF  NAQ  aromatic  1.368  0.020  1.368
 1VD  CAM  NBC  aromatic  1.372  0.020  1.372
 1VD  CAE  CAL  aromatic  1.378  0.020  1.378
 1VD  CAE  CAD  aromatic  1.399  0.020  1.399
 1VD  CAL  CBA  aromatic  1.398  0.020  1.398
 1VD  CAD  CAK  aromatic  1.378  0.020  1.378
 1VD  NAQ  CAN  aromatic  1.305  0.020  1.305
 1VD  OAC  CAY  double    1.218  0.020  1.218
 1VD  CBA  CAY  single    1.458  0.020  1.458
 1VD  CBA  CAZ  aromatic  1.404  0.020  1.404
 1VD  NBC  CAN  aromatic  1.357  0.020  1.357
 1VD  NBC  CAW  single    1.411  0.020  1.411
 1VD  CAK  CAZ  aromatic  1.401  0.020  1.401
 1VD  CAY  NAT  single    1.376  0.020  1.376
 1VD  CAZ  NAR  single    1.377  0.020  1.377
 1VD  CAJ  CAW  aromatic  1.389  0.020  1.389
 1VD  CAJ  CAH  aromatic  1.386  0.020  1.386
 1VD  CAW  CAI  aromatic  1.390  0.020  1.390
 1VD  NAT  CAX  single    1.366  0.020  1.366
 1VD  NAR  CAX  double    1.283  0.020  1.283
 1VD  CAH  CAV  aromatic  1.390  0.020  1.390
 1VD  CAX  CAP  single    1.496  0.020  1.496
 1VD  CAO  CAP  single    1.518  0.020  1.518
 1VD  CAO  CAU  single    1.514  0.020  1.514
 1VD  CAI  CAG  aromatic  1.386  0.020  1.386
 1VD  CAU  NAS  single    1.344  0.020  1.344
 1VD  CAU  OAB  double    1.222  0.020  1.222
 1VD  CAV  CAG  aromatic  1.390  0.020  1.390
 1VD  CAV  CBB  single    1.513  0.020  1.513
 1VD  NAS  CBB  single    1.447  0.020  1.447
 1VD  CBB  CAA  single    1.525  0.020  1.525
 1VD  CAM  H1   single    0.930  0.020  1.080
 1VD  CAF  H2   single    0.930  0.020  1.080
 1VD  CAN  H3   single    0.930  0.020  1.080
 1VD  CAJ  H4   single    0.930  0.020  1.080
 1VD  CAH  H5   single    0.930  0.020  1.080
 1VD  CAI  H6   single    0.930  0.020  1.080
 1VD  CAG  H7   single    0.930  0.020  1.080
 1VD  CBB  H8   single    0.970  0.020  1.090
 1VD  CAA  H9   single    0.970  0.020  1.090
 1VD  CAA  H10  single    0.970  0.020  1.090
 1VD  CAA  H11  single    0.970  0.020  1.090
 1VD  NAS  H12  single    0.860  0.020  1.020
 1VD  CAO  H13  single    0.970  0.020  1.090
 1VD  CAO  H14  single    0.970  0.020  1.090
 1VD  CAP  H15  single    0.970  0.020  1.090
 1VD  CAP  H16  single    0.970  0.020  1.090
 1VD  CAK  H17  single    0.930  0.020  1.080
 1VD  CAD  H18  single    0.930  0.020  1.080
 1VD  CAE  H19  single    0.930  0.020  1.080
 1VD  CAL  H20  single    0.930  0.020  1.080
 1VD  NAT  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
 1VD  H1   CAM  NBC  122.45  3.000
 1VD  H1   CAM  CAF  132.04  3.000
 1VD  NBC  CAM  CAF  105.49  3.000
 1VD  H2   CAF  NAQ  122.03  3.000
 1VD  H2   CAF  CAM  127.62  3.000
 1VD  NAQ  CAF  CAM  110.35  3.000
 1VD  CAN  NAQ  CAF  105.53  3.000
 1VD  H3   CAN  NBC  122.04  3.000
 1VD  H3   CAN  NAQ  126.09  3.000
 1VD  NBC  CAN  NAQ  111.86  3.000
 1VD  CAW  NBC  CAN  126.34  3.000
 1VD  CAW  NBC  CAM  126.88  3.000
 1VD  CAN  NBC  CAM  106.77  3.000
 1VD  CAI  CAW  CAJ  119.93  3.000
 1VD  CAI  CAW  NBC  120.00  3.000
 1VD  CAJ  CAW  NBC  120.07  3.000
 1VD  H4   CAJ  CAH  119.88  3.000
 1VD  H4   CAJ  CAW  120.53  3.000
 1VD  CAH  CAJ  CAW  119.59  3.000
 1VD  H5   CAH  CAV  119.69  3.000
 1VD  H5   CAH  CAJ  119.09  3.000
 1VD  CAV  CAH  CAJ  121.22  3.000
 1VD  H6   CAI  CAG  119.80  3.000
 1VD  H6   CAI  CAW  120.38  3.000
 1VD  CAG  CAI  CAW  119.81  3.000
 1VD  H7   CAG  CAV  120.27  3.000
 1VD  H7   CAG  CAI  118.77  3.000
 1VD  CAV  CAG  CAI  120.94  3.000
 1VD  CBB  CAV  CAG  121.65  3.000
 1VD  CBB  CAV  CAH  119.79  3.000
 1VD  CAG  CAV  CAH  118.49  3.000
 1VD  H8   CBB  NAS  108.50  3.000
 1VD  H8   CBB  CAA  108.36  3.000
 1VD  NAS  CBB  CAA  109.07  3.000
 1VD  H8   CBB  CAV  107.76  3.000
 1VD  CAA  CBB  CAV  110.52  3.000
 1VD  NAS  CBB  CAV  112.51  3.000
 1VD  H11  CAA  H10  107.92  3.000
 1VD  H11  CAA  H9   108.09  3.000
 1VD  H10  CAA  H9   108.48  3.000
 1VD  H11  CAA  CBB  110.18  3.000
 1VD  H10  CAA  CBB  111.20  3.000
 1VD  H9   CAA  CBB  110.86  3.000
 1VD  H12  NAS  CAU  119.03  3.000
 1VD  H12  NAS  CBB  118.33  3.000
 1VD  CAU  NAS  CBB  122.63  3.000
 1VD  CAO  CAU  OAB  122.61  3.000
 1VD  OAB  CAU  NAS  122.37  3.000
 1VD  CAO  CAU  NAS  115.01  3.000
 1VD  H14  CAO  H13  106.26  3.000
 1VD  H14  CAO  CAP  110.58  3.000
 1VD  H13  CAO  CAP  110.01  3.000
 1VD  H14  CAO  CAU  110.66  3.000
 1VD  H13  CAO  CAU  107.64  3.000
 1VD  CAP  CAO  CAU  111.51  3.000
 1VD  H16  CAP  H15  105.89  3.000
 1VD  H16  CAP  CAX  108.07  3.000
 1VD  H15  CAP  CAX  108.43  3.000
 1VD  H16  CAP  CAO  110.38  3.000
 1VD  H15  CAP  CAO  110.31  3.000
 1VD  CAX  CAP  CAO  113.46  3.000
 1VD  NAT  CAX  NAR  122.92  3.000
 1VD  NAR  CAX  CAP  121.85  3.000
 1VD  NAT  CAX  CAP  115.23  3.000
 1VD  CAZ  NAR  CAX  117.96  3.000
 1VD  CBA  CAZ  CAK  118.80  3.000
 1VD  CAK  CAZ  NAR  118.65  3.000
 1VD  CBA  CAZ  NAR  122.55  3.000
 1VD  H17  CAK  CAD  120.98  3.000
 1VD  H17  CAK  CAZ  118.81  3.000
 1VD  CAD  CAK  CAZ  120.21  3.000
 1VD  H18  CAD  CAE  119.72  3.000
 1VD  H18  CAD  CAK  119.54  3.000
 1VD  CAE  CAD  CAK  120.74  3.000
 1VD  H19  CAE  CAL  120.21  3.000
 1VD  H19  CAE  CAD  120.01  3.000
 1VD  CAL  CAE  CAD  119.78  3.000
 1VD  H20  CAL  CBA  119.61  3.000
 1VD  H20  CAL  CAE  120.41  3.000
 1VD  CBA  CAL  CAE  119.98  3.000
 1VD  CAY  CBA  CAL  120.73  3.000
 1VD  CAY  CBA  CAZ  118.78  3.000
 1VD  CAL  CBA  CAZ  120.49  3.000
 1VD  NAT  CAY  OAC  121.37  3.000
 1VD  NAT  CAY  CBA  113.03  3.000
 1VD  OAC  CAY  CBA  125.60  3.000
 1VD  H21  NAT  CAY  116.68  3.000
 1VD  H21  NAT  CAX  118.55  3.000
 1VD  CAY  NAT  CAX  124.77  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
 1VD  CONST_01  CAN  NAQ  CAF  CAM    0.00   0.0  0
 1VD  CONST_02  NAQ  CAN  NBC  CAM    0.00   0.0  0
 1VD  CONST_05  CAN  NBC  CAM  CAF    0.00   0.0  0
 1VD  CONST_06  CAW  NBC  CAM  CAF  180.00   0.0  0
 1VD  CONST_07  NBC  CAN  NAQ  CAF    0.00   0.0  0
 1VD  CONST_08  NBC  CAM  CAF  NAQ    0.00   0.0  0
 1VD  CONST_09  CAW  NBC  CAN  NAQ  180.00   0.0  0
 1VD  CONST_12  CAH  CAJ  CAW  NBC  180.00   0.0  0
 1VD  CONST_13  CAG  CAI  CAW  NBC  180.00   0.0  0
 1VD  CONST_14  CAV  CAH  CAJ  CAW    0.00   0.0  0
 1VD  CONST_15  CAV  CAG  CAI  CAW    0.00   0.0  0
 1VD  CONST_16  CAG  CAI  CAW  CAJ    0.00   0.0  0
 1VD  CONST_17  CAG  CAV  CAH  CAJ    0.00   0.0  0
 1VD  CONST_18  CAI  CAW  CAJ  CAH    0.00   0.0  0
 1VD  CONST_19  CAI  CAG  CAV  CAH    0.00   0.0  0
 1VD  CONST_20  CAE  CAL  CBA  CAZ    0.00   0.0  0
 1VD  CONST_21  CAE  CAD  CAK  CAZ    0.00   0.0  0
 1VD  CONST_22  CAL  CAE  CAD  CAK    0.00   0.0  0
 1VD  CONST_23  CAL  CBA  CAZ  CAK    0.00   0.0  0
 1VD  CONST_24  CBA  CAL  CAE  CAD    0.00   0.0  0
 1VD  CONST_25  CBA  CAZ  CAK  CAD    0.00   0.0  0
 1VD  CONST_26  CBA  CAY  NAT  CAX    0.00   0.0  0
 1VD  CONST_27  CAY  NAT  CAX  NAR    0.00   0.0  0
 1VD  CONST_28  NAT  CAX  NAR  CAZ    0.00   0.0  0
 1VD  CONST_29  CBB  CAV  CAH  CAJ  180.00   0.0  0
 1VD  CONST_30  CBB  CAV  CAG  CAI  180.00   0.0  0
 1VD  CONST_31  CAY  NAT  CAX  CAP  180.00   0.0  0
 1VD  CONST_32  CAZ  NAR  CAX  CAP  180.00   0.0  0
 1VD  CONST_33  OAC  CAY  NAT  CAX  180.00   0.0  0
 1VD  CONST_34  H3   CAN  NBC  CAM  180.00   0.0  0
 1VD  CONST_35  H1   CAM  CAF  NAQ  180.00   0.0  0
 1VD  CONST_36  H2   CAF  NAQ  CAN  180.00   0.0  0
 1VD  CONST_37  H4   CAJ  CAW  NBC    0.00   0.0  0
 1VD  CONST_38  H6   CAI  CAW  NBC    0.00   0.0  0
 1VD  CONST_39  H5   CAH  CAJ  CAW  180.00   0.0  0
 1VD  CONST_40  H7   CAG  CAI  CAW  180.00   0.0  0
 1VD  CONST_41  H17  CAK  CAZ  NAR    0.00   0.0  0
 1VD  CONST_42  H20  CAL  CBA  CAZ  180.00   0.0  0
 1VD  CONST_43  H18  CAD  CAK  CAZ  180.00   0.0  0
 1VD  CONST_44  H19  CAE  CAD  CAK  180.00   0.0  0
 1VD  CONST_45  H21  NAT  CAX  NAR  180.00   0.0  0
 1VD  CONST_46  CAO  CAU  NAS  CBB  180.00   0.0  0
 1VD  CONST_47  OAB  CAU  NAS  CBB    0.00   0.0  0
 1VD  CONST_48  H12  NAS  CAU  OAB  180.00   0.0  0
 1VD  Var_01    NAT  CAX  CAP  CAO  175.40  30.0  3
 1VD  Var_02    CAX  CAP  CAO  CAU  177.27  30.0  3
 1VD  Var_03    CAP  CAO  CAU  NAS  146.00  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
 1VD  chir_01  CBB  CAV  NAS  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
 1VD  plan-1  CAM  0.020
 1VD  plan-1  CAF  0.020
 1VD  plan-1  NAQ  0.020
 1VD  plan-1  CAN  0.020
 1VD  plan-1  NBC  0.020
 1VD  plan-1  CAW  0.020
 1VD  plan-1  H1   0.020
 1VD  plan-1  H2   0.020
 1VD  plan-1  H3   0.020
 1VD  plan-2  NBC  0.020
 1VD  plan-2  CAW  0.020
 1VD  plan-2  CAJ  0.020
 1VD  plan-2  CAH  0.020
 1VD  plan-2  CAI  0.020
 1VD  plan-2  CAG  0.020
 1VD  plan-2  CAV  0.020
 1VD  plan-2  CBB  0.020
 1VD  plan-2  H4   0.020
 1VD  plan-2  H5   0.020
 1VD  plan-2  H6   0.020
 1VD  plan-2  H7   0.020
 1VD  plan-3  CAP  0.020
 1VD  plan-3  CAX  0.020
 1VD  plan-3  NAR  0.020
 1VD  plan-3  CAZ  0.020
 1VD  plan-3  CAK  0.020
 1VD  plan-3  CAD  0.020
 1VD  plan-3  CAE  0.020
 1VD  plan-3  CAL  0.020
 1VD  plan-3  CBA  0.020
 1VD  plan-3  CAY  0.020
 1VD  plan-3  OAC  0.020
 1VD  plan-3  NAT  0.020
 1VD  plan-3  H17  0.020
 1VD  plan-3  H18  0.020
 1VD  plan-3  H19  0.020
 1VD  plan-3  H20  0.020
 1VD  plan-3  H21  0.020
 1VD  plan-4  CBB  0.020
 1VD  plan-4  NAS  0.020
 1VD  plan-4  CAU  0.020
 1VD  plan-4  OAB  0.020
 1VD  plan-4  CAO  0.020
 1VD  plan-4  H12  0.020

