# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 09:42:12 2020
#   Inital geometry file: a 115 line input string
#   Ligand name: 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-phenylethyl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[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
 MEJ  MEJ  3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-phenylethyl]propanamide  ligand  43  24  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MEJ
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
 MEJ  CAI  C  CR16  0  -0.305   5.0775   1.2582  -0.4867
 MEJ  CAE  C  CR16  0  -0.239   5.9384   2.1098   0.1909
 MEJ  CAD  C  CR16  0  -0.267   6.6208   1.6627   1.3157
 MEJ  CAF  C  CR16  0  -0.238   6.4324   0.3616   1.7599
 MEJ  CAJ  C  CR16  0  -0.322   5.5637  -0.4858   1.0834
 MEJ  CAS  C  CR6   0   0.137   4.8789  -0.0494  -0.0458
 MEJ  CAX  C  CH1   0  -0.159   3.9358  -0.9800  -0.7726
 MEJ  CAA  C  CH3   0  -0.648   4.3319  -1.1843  -2.2328
 MEJ  NAP  N  NH1   0  -0.643   2.5755  -0.4770  -0.6461
 MEJ  CAR  C  C     0   0.578   1.4899  -1.2645  -0.6877
 MEJ  OAB  O  O     0  -0.505   1.5547  -2.4815  -0.8045
 MEJ  CAM  C  CH2   0  -0.579   0.1659  -0.5333  -0.5964
 MEJ  CAN  C  CH2   0  -0.544  -0.8539  -1.3372   0.1900
 MEJ  CAT  C  CR6   0   0.508  -2.2028  -0.6937   0.2536
 MEJ  NAO  N  N     0  -0.477  -2.4607   0.4000  -0.3655
 MEJ  CAV  C  CR66  0   0.258  -3.7321   0.9170  -0.2604
 MEJ  CAK  C  CR16  0  -0.318  -4.0304   2.1100  -0.9327
 MEJ  CAG  C  CR16  0  -0.237  -5.2926   2.6565  -0.8477
 MEJ  CAH  C  CR16  0  -0.261  -6.2928   2.0334  -0.0929
 MEJ  CAL  C  CR16  0  -0.277  -6.0160   0.8603   0.5742
 MEJ  CAW  C  CR66  0  -0.112  -4.7395   0.2963   0.4945
 MEJ  CAU  C  CR6   0   0.540  -4.4297  -0.9464   1.1905
 MEJ  OAC  O  O     0  -0.454  -5.2070  -1.5889   1.8740
 MEJ  NAQ  N  NR16  0  -0.702  -3.1299  -1.3571   1.0061
 MEJ  H1   H  HCR6  0   0.257   4.5588   1.6221  -1.3668
 MEJ  H2   H  HCR6  0   0.258   6.0792   3.1236  -0.1611
 MEJ  H3   H  HCR6  0   0.257   7.2968   2.3250   1.8406
 MEJ  H4   H  HCR6  0   0.257   6.9591   0.0042   2.6355
 MEJ  H5   H  HCR6  0   0.254   5.4196  -1.5000   1.4367
 MEJ  H6   H  HCH1  0   0.263   3.9673  -1.9498  -0.2724
 MEJ  H7   H  HCH3  0   0.241   3.6679  -1.9045  -2.7103
 MEJ  H8   H  HCH3  0   0.227   4.2834  -0.2523  -2.7969
 MEJ  H9   H  HCH3  0   0.236   5.3501  -1.5682  -2.2996
 MEJ  H10  H  HNH1  0   0.405   2.4452   0.5191  -0.5641
 MEJ  H11  H  HCH2  0   0.264   0.2982   0.4551  -0.1541
 MEJ  H12  H  HCH2  0   0.281  -0.1942  -0.3668  -1.6152
 MEJ  H13  H  HCH2  0   0.287  -0.9725  -2.3322  -0.2473
 MEJ  H14  H  HCH2  0   0.284  -0.5014  -1.5012   1.2130
 MEJ  H15  H  HCR6  0   0.265  -3.2549   2.5884  -1.5164
 MEJ  H16  H  HCR6  0   0.269  -5.5124   3.5785  -1.3698
 MEJ  H17  H  HCR6  0   0.266  -7.2797   2.4720  -0.0353
 MEJ  H18  H  HCR6  0   0.269  -6.7808   0.3708   1.1624
 MEJ  H19  H  HNR6  0   0.428  -2.8555  -2.2187   1.4619

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
 MEJ  CAH  CAL  aromatic  1.378  0.020  1.378
 MEJ  CAH  CAG  aromatic  1.399  0.020  1.399
 MEJ  CAL  CAW  aromatic  1.398  0.020  1.398
 MEJ  CAG  CAK  aromatic  1.378  0.020  1.378
 MEJ  CAW  CAU  single    1.458  0.020  1.458
 MEJ  CAW  CAV  aromatic  1.404  0.020  1.404
 MEJ  OAC  CAU  double    1.218  0.020  1.218
 MEJ  CAK  CAV  aromatic  1.401  0.020  1.401
 MEJ  CAU  NAQ  single    1.376  0.020  1.376
 MEJ  CAF  CAD  aromatic  1.388  0.020  1.388
 MEJ  CAF  CAJ  aromatic  1.389  0.020  1.389
 MEJ  CAV  NAO  single    1.377  0.020  1.377
 MEJ  CAD  CAE  aromatic  1.390  0.020  1.390
 MEJ  NAQ  CAT  single    1.366  0.020  1.366
 MEJ  NAO  CAT  double    1.283  0.020  1.283
 MEJ  CAJ  CAS  aromatic  1.391  0.020  1.391
 MEJ  CAM  CAN  single    1.518  0.020  1.518
 MEJ  CAM  CAR  single    1.515  0.020  1.515
 MEJ  CAT  CAN  single    1.496  0.020  1.496
 MEJ  CAE  CAI  aromatic  1.388  0.020  1.388
 MEJ  CAR  NAP  single    1.342  0.020  1.342
 MEJ  CAR  OAB  double    1.224  0.020  1.224
 MEJ  NAP  CAX  single    1.456  0.020  1.456
 MEJ  CAS  CAI  aromatic  1.394  0.020  1.394
 MEJ  CAS  CAX  single    1.511  0.020  1.511
 MEJ  CAX  CAA  single    1.527  0.020  1.527
 MEJ  CAI  H1   single    0.930  0.020  1.080
 MEJ  CAE  H2   single    0.930  0.020  1.080
 MEJ  CAD  H3   single    0.930  0.020  1.080
 MEJ  CAF  H4   single    0.930  0.020  1.080
 MEJ  CAJ  H5   single    0.930  0.020  1.080
 MEJ  CAX  H6   single    0.970  0.020  1.090
 MEJ  CAA  H7   single    0.970  0.020  1.090
 MEJ  CAA  H8   single    0.970  0.020  1.090
 MEJ  CAA  H9   single    0.970  0.020  1.090
 MEJ  NAP  H10  single    0.860  0.020  1.020
 MEJ  CAM  H11  single    0.970  0.020  1.090
 MEJ  CAM  H12  single    0.970  0.020  1.090
 MEJ  CAN  H13  single    0.970  0.020  1.090
 MEJ  CAN  H14  single    0.970  0.020  1.090
 MEJ  CAK  H15  single    0.930  0.020  1.080
 MEJ  CAG  H16  single    0.930  0.020  1.080
 MEJ  CAH  H17  single    0.930  0.020  1.080
 MEJ  CAL  H18  single    0.930  0.020  1.080
 MEJ  NAQ  H19  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
 MEJ  H1   CAI  CAS  120.21  3.000
 MEJ  H1   CAI  CAE  119.15  3.000
 MEJ  CAS  CAI  CAE  120.64  3.000
 MEJ  H2   CAE  CAD  120.05  3.000
 MEJ  H2   CAE  CAI  119.79  3.000
 MEJ  CAD  CAE  CAI  120.16  3.000
 MEJ  H3   CAD  CAF  120.22  3.000
 MEJ  H3   CAD  CAE  120.16  3.000
 MEJ  CAF  CAD  CAE  119.61  3.000
 MEJ  H4   CAF  CAJ  119.78  3.000
 MEJ  H4   CAF  CAD  120.16  3.000
 MEJ  CAJ  CAF  CAD  120.06  3.000
 MEJ  H5   CAJ  CAS  119.53  3.000
 MEJ  H5   CAJ  CAF  119.69  3.000
 MEJ  CAS  CAJ  CAF  120.78  3.000
 MEJ  CAX  CAS  CAJ  120.30  3.000
 MEJ  CAX  CAS  CAI  120.96  3.000
 MEJ  CAJ  CAS  CAI  118.74  3.000
 MEJ  H6   CAX  NAP  107.10  3.000
 MEJ  H6   CAX  CAA  108.18  3.000
 MEJ  NAP  CAX  CAA  111.82  3.000
 MEJ  H6   CAX  CAS  107.98  3.000
 MEJ  CAA  CAX  CAS  112.36  3.000
 MEJ  NAP  CAX  CAS  109.18  3.000
 MEJ  H9   CAA  H8   108.11  3.000
 MEJ  H9   CAA  H7   108.03  3.000
 MEJ  H8   CAA  H7   108.12  3.000
 MEJ  H9   CAA  CAX  110.37  3.000
 MEJ  H8   CAA  CAX  111.65  3.000
 MEJ  H7   CAA  CAX  110.45  3.000
 MEJ  H10  NAP  CAR  118.55  3.000
 MEJ  H10  NAP  CAX  117.99  3.000
 MEJ  CAR  NAP  CAX  123.40  3.000
 MEJ  CAM  CAR  OAB  122.12  3.000
 MEJ  OAB  CAR  NAP  122.92  3.000
 MEJ  CAM  CAR  NAP  114.95  3.000
 MEJ  H12  CAM  H11  106.25  3.000
 MEJ  H12  CAM  CAN  110.00  3.000
 MEJ  H11  CAM  CAN  110.56  3.000
 MEJ  H12  CAM  CAR  107.77  3.000
 MEJ  H11  CAM  CAR  110.84  3.000
 MEJ  CAN  CAM  CAR  111.26  3.000
 MEJ  H14  CAN  H13  105.80  3.000
 MEJ  H14  CAN  CAT  108.37  3.000
 MEJ  H13  CAN  CAT  108.10  3.000
 MEJ  H14  CAN  CAM  110.32  3.000
 MEJ  H13  CAN  CAM  110.34  3.000
 MEJ  CAT  CAN  CAM  113.58  3.000
 MEJ  NAQ  CAT  NAO  122.92  3.000
 MEJ  NAO  CAT  CAN  121.83  3.000
 MEJ  NAQ  CAT  CAN  115.25  3.000
 MEJ  CAV  NAO  CAT  117.97  3.000
 MEJ  CAW  CAV  CAK  118.79  3.000
 MEJ  CAK  CAV  NAO  118.67  3.000
 MEJ  CAW  CAV  NAO  122.54  3.000
 MEJ  H15  CAK  CAG  120.95  3.000
 MEJ  H15  CAK  CAV  118.85  3.000
 MEJ  CAG  CAK  CAV  120.20  3.000
 MEJ  H16  CAG  CAH  119.63  3.000
 MEJ  H16  CAG  CAK  119.61  3.000
 MEJ  CAH  CAG  CAK  120.75  3.000
 MEJ  H17  CAH  CAL  120.19  3.000
 MEJ  H17  CAH  CAG  120.03  3.000
 MEJ  CAL  CAH  CAG  119.78  3.000
 MEJ  H18  CAL  CAW  119.60  3.000
 MEJ  H18  CAL  CAH  120.43  3.000
 MEJ  CAW  CAL  CAH  119.97  3.000
 MEJ  CAU  CAW  CAL  120.72  3.000
 MEJ  CAU  CAW  CAV  118.77  3.000
 MEJ  CAL  CAW  CAV  120.51  3.000
 MEJ  NAQ  CAU  OAC  121.37  3.000
 MEJ  NAQ  CAU  CAW  113.04  3.000
 MEJ  OAC  CAU  CAW  125.59  3.000
 MEJ  H19  NAQ  CAU  116.73  3.000
 MEJ  H19  NAQ  CAT  118.51  3.000
 MEJ  CAU  NAQ  CAT  124.76  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
 MEJ  CONST_01  CAF  CAD  CAE  CAI     0.00   0.0  0
 MEJ  CONST_02  CAF  CAJ  CAS  CAI     0.00   0.0  0
 MEJ  CONST_03  CAJ  CAF  CAD  CAE     0.00   0.0  0
 MEJ  CONST_04  CAJ  CAS  CAI  CAE     0.00   0.0  0
 MEJ  CONST_05  CAS  CAJ  CAF  CAD     0.00   0.0  0
 MEJ  CONST_06  CAS  CAI  CAE  CAD     0.00   0.0  0
 MEJ  CONST_07  CAH  CAL  CAW  CAV     0.00   0.0  0
 MEJ  CONST_08  CAH  CAG  CAK  CAV     0.00   0.0  0
 MEJ  CONST_09  CAL  CAH  CAG  CAK     0.00   0.0  0
 MEJ  CONST_10  CAL  CAW  CAV  CAK     0.00   0.0  0
 MEJ  CONST_11  CAW  CAL  CAH  CAG     0.00   0.0  0
 MEJ  CONST_12  CAW  CAV  CAK  CAG     0.00   0.0  0
 MEJ  CONST_13  CAW  CAU  NAQ  CAT     0.00   0.0  0
 MEJ  CONST_14  CAU  NAQ  CAT  NAO     0.00   0.0  0
 MEJ  CONST_15  NAQ  CAT  NAO  CAV     0.00   0.0  0
 MEJ  CONST_16  CAX  CAS  CAI  CAE   180.00   0.0  0
 MEJ  CONST_17  CAX  CAS  CAJ  CAF   180.00   0.0  0
 MEJ  CONST_18  CAU  NAQ  CAT  CAN   180.00   0.0  0
 MEJ  CONST_19  CAV  NAO  CAT  CAN   180.00   0.0  0
 MEJ  CONST_20  OAC  CAU  NAQ  CAT   180.00   0.0  0
 MEJ  CONST_21  H3   CAD  CAE  CAI   180.00   0.0  0
 MEJ  CONST_22  H5   CAJ  CAS  CAI   180.00   0.0  0
 MEJ  CONST_23  H4   CAF  CAD  CAE   180.00   0.0  0
 MEJ  CONST_24  H1   CAI  CAE  CAD   180.00   0.0  0
 MEJ  CONST_25  H2   CAE  CAD  CAF   180.00   0.0  0
 MEJ  CONST_26  H15  CAK  CAV  NAO     0.00   0.0  0
 MEJ  CONST_27  H18  CAL  CAW  CAV   180.00   0.0  0
 MEJ  CONST_28  H16  CAG  CAK  CAV   180.00   0.0  0
 MEJ  CONST_29  H17  CAH  CAG  CAK   180.00   0.0  0
 MEJ  CONST_30  H19  NAQ  CAT  NAO   180.00   0.0  0
 MEJ  CONST_31  CAM  CAR  NAP  CAX   180.00   0.0  0
 MEJ  CONST_32  OAB  CAR  NAP  CAX     0.00   0.0  0
 MEJ  CONST_33  H10  NAP  CAR  OAB   180.00   0.0  0
 MEJ  Var_01    NAQ  CAT  CAN  CAM  -177.05  30.0  2
 MEJ  Var_02    CAT  CAN  CAM  CAR  -177.08  30.0  3
 MEJ  Var_03    CAN  CAM  CAR  NAP  -144.19  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
 MEJ  chir_01  CAX  NAP  CAS  CAA  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
 MEJ  plan-1  CAI  0.020
 MEJ  plan-1  CAE  0.020
 MEJ  plan-1  CAD  0.020
 MEJ  plan-1  CAF  0.020
 MEJ  plan-1  CAJ  0.020
 MEJ  plan-1  CAS  0.020
 MEJ  plan-1  CAX  0.020
 MEJ  plan-1  H1   0.020
 MEJ  plan-1  H2   0.020
 MEJ  plan-1  H3   0.020
 MEJ  plan-1  H4   0.020
 MEJ  plan-1  H5   0.020
 MEJ  plan-2  CAN  0.020
 MEJ  plan-2  CAT  0.020
 MEJ  plan-2  NAO  0.020
 MEJ  plan-2  CAV  0.020
 MEJ  plan-2  CAK  0.020
 MEJ  plan-2  CAG  0.020
 MEJ  plan-2  CAH  0.020
 MEJ  plan-2  CAL  0.020
 MEJ  plan-2  CAW  0.020
 MEJ  plan-2  CAU  0.020
 MEJ  plan-2  OAC  0.020
 MEJ  plan-2  NAQ  0.020
 MEJ  plan-2  H15  0.020
 MEJ  plan-2  H16  0.020
 MEJ  plan-2  H17  0.020
 MEJ  plan-2  H18  0.020
 MEJ  plan-2  H19  0.020
 MEJ  plan-3  CAX  0.020
 MEJ  plan-3  NAP  0.020
 MEJ  plan-3  CAR  0.020
 MEJ  plan-3  OAB  0.020
 MEJ  plan-3  CAM  0.020
 MEJ  plan-3  H10  0.020

