# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 11:27:44 2020
#   Inital geometry file: a 112 line input string
#   Ligand name: 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1R)-1-(pyridin-2-yl)ethyl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccccn3
#
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
 5ME  5ME  3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1R)-1-(pyridin-2-yl)ethyl]propanamide  ligand  42  24  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_5ME
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
 5ME  CAJ  C  CR16  0  -0.334   6.1497  -0.2014  -0.5783
 5ME  CAF  C  CR16  0  -0.147   7.0120   0.8651  -0.7655
 5ME  CAE  C  CR16  0  -0.333   6.5898   2.1395  -0.4112
 5ME  CAI  C  CR16  0  -0.067   5.3167   2.2816   0.1140
 5ME  NAO  N  N     0  -0.444   4.4871   1.2596   0.2969
 5ME  CAU  C  CR6   0   0.266   4.8899   0.0419  -0.0403
 5ME  CAY  C  CH1   0  -0.126   3.9405  -1.1050   0.2254
 5ME  CAA  C  CH3   0  -0.649   4.3018  -1.7921   1.5446
 5ME  NAQ  N  NH1   0  -0.653   2.5826  -0.6131   0.2315
 5ME  CAS  C  C     0   0.584   1.5158  -1.3683  -0.0686
 5ME  OAC  O  O     0  -0.503   1.5986  -2.5526  -0.3660
 5ME  CAM  C  CH2   0  -0.586   0.1973  -0.6206  -0.0346
 5ME  CAN  C  CH2   0  -0.543  -0.9944  -1.5583  -0.0297
 5ME  CAT  C  CR6   0   0.508  -2.3084  -0.8418  -0.0181
 5ME  NAP  N  N     0  -0.476  -2.3799   0.4382   0.0376
 5ME  CAW  C  CR66  0   0.258  -3.6291   1.0158   0.0522
 5ME  CAK  C  CR16  0  -0.318  -3.7228   2.4127   0.1138
 5ME  CAG  C  CR16  0  -0.237  -4.9575   3.0243   0.1322
 5ME  CAH  C  CR16  0  -0.261  -6.1326   2.2657   0.0902
 5ME  CAL  C  CR16  0  -0.276  -6.0580   0.8915   0.0288
 5ME  CAX  C  CR66  0  -0.114  -4.8109   0.2603   0.0098
 5ME  CAV  C  CR6   0   0.538  -4.7122  -1.1928  -0.0546
 5ME  OAD  O  O     0  -0.455  -5.6526  -1.9658  -0.0969
 5ME  NAR  N  NR16  0  -0.706  -3.4126  -1.6447  -0.0646
 5ME  H1   H  HCR6  0   0.269   6.4439  -1.2073  -0.8486
 5ME  H2   H  HCR6  0   0.276   7.9955   0.7058  -1.1876
 5ME  H3   H  HCR6  0   0.272   7.2267   3.0028  -0.5435
 5ME  H4   H  HCR6  0   0.266   4.9455   3.2599   0.3972
 5ME  H5   H  HCH1  0   0.263   4.0434  -1.8308  -0.5846
 5ME  H6   H  HCH3  0   0.245   3.6260  -2.6250   1.7349
 5ME  H7   H  HCH3  0   0.235   5.3192  -2.1829   1.5140
 5ME  H8   H  HCH3  0   0.230   4.2302  -1.0899   2.3759
 5ME  H9   H  HNH1  0   0.397   2.4595   0.3581   0.4792
 5ME  H10  H  HCH2  0   0.270   0.1702   0.0380   0.8354
 5ME  H11  H  HCH2  0   0.283   0.1560   0.0377  -0.9068
 5ME  H12  H  HCH2  0   0.282  -0.9677  -2.2167  -0.9019
 5ME  H13  H  HCH2  0   0.284  -0.9596  -2.2182   0.8426
 5ME  H15  H  HCR6  0   0.264  -2.8124   2.9969   0.1475
 5ME  H16  H  HCR6  0   0.268  -5.0188   4.1037   0.1795
 5ME  H17  H  HCR6  0   0.265  -7.0954   2.7584   0.1056
 5ME  H18  H  HCR6  0   0.269  -6.9593   0.2935  -0.0059
 5ME  H14  H  HNR6  0   0.437  -3.2800  -2.6477  -0.1095

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
 5ME  CAH  CAL  aromatic  1.378  0.020  1.378
 5ME  CAH  CAG  aromatic  1.399  0.020  1.399
 5ME  CAL  CAX  aromatic  1.398  0.020  1.398
 5ME  CAG  CAK  aromatic  1.378  0.020  1.378
 5ME  CAX  CAV  single    1.458  0.020  1.458
 5ME  CAX  CAW  aromatic  1.403  0.020  1.403
 5ME  CAK  CAW  aromatic  1.401  0.020  1.401
 5ME  OAD  CAV  double    1.218  0.020  1.218
 5ME  CAV  NAR  single    1.376  0.020  1.376
 5ME  CAW  NAP  single    1.376  0.020  1.376
 5ME  OAC  CAS  double    1.224  0.020  1.224
 5ME  CAI  NAO  aromatic  1.329  0.020  1.329
 5ME  CAI  CAE  aromatic  1.385  0.020  1.385
 5ME  NAO  CAU  aromatic  1.326  0.020  1.326
 5ME  NAR  CAT  single    1.366  0.020  1.366
 5ME  NAP  CAT  double    1.283  0.020  1.283
 5ME  CAT  CAN  single    1.497  0.020  1.497
 5ME  CAE  CAF  aromatic  1.388  0.020  1.388
 5ME  CAS  NAQ  single    1.341  0.020  1.341
 5ME  CAS  CAM  single    1.516  0.020  1.516
 5ME  CAU  CAY  single    1.512  0.020  1.512
 5ME  CAU  CAJ  aromatic  1.391  0.020  1.391
 5ME  CAY  NAQ  single    1.444  0.020  1.444
 5ME  CAY  CAA  single    1.531  0.020  1.531
 5ME  CAN  CAM  single    1.516  0.020  1.516
 5ME  CAF  CAJ  aromatic  1.384  0.020  1.384
 5ME  CAJ  H1   single    0.930  0.020  1.080
 5ME  CAF  H2   single    0.930  0.020  1.080
 5ME  CAE  H3   single    0.930  0.020  1.080
 5ME  CAI  H4   single    0.930  0.020  1.080
 5ME  CAY  H5   single    0.970  0.020  1.090
 5ME  CAA  H6   single    0.970  0.020  1.090
 5ME  CAA  H7   single    0.970  0.020  1.090
 5ME  CAA  H8   single    0.970  0.020  1.090
 5ME  NAQ  H9   single    0.860  0.020  1.020
 5ME  CAM  H10  single    0.970  0.020  1.090
 5ME  CAM  H11  single    0.970  0.020  1.090
 5ME  CAN  H12  single    0.970  0.020  1.090
 5ME  CAN  H13  single    0.970  0.020  1.090
 5ME  CAK  H15  single    0.930  0.020  1.080
 5ME  CAG  H16  single    0.930  0.020  1.080
 5ME  CAH  H17  single    0.930  0.020  1.080
 5ME  CAL  H18  single    0.930  0.020  1.080
 5ME  NAR  H14  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
 5ME  H1   CAJ  CAU  120.35  3.000
 5ME  H1   CAJ  CAF  120.86  3.000
 5ME  CAU  CAJ  CAF  118.79  3.000
 5ME  H2   CAF  CAE  120.73  3.000
 5ME  H2   CAF  CAJ  120.37  3.000
 5ME  CAE  CAF  CAJ  118.90  3.000
 5ME  H3   CAE  CAI  120.41  3.000
 5ME  H3   CAE  CAF  121.52  3.000
 5ME  CAI  CAE  CAF  118.07  3.000
 5ME  H4   CAI  NAO  116.38  3.000
 5ME  H4   CAI  CAE  120.44  3.000
 5ME  NAO  CAI  CAE  123.18  3.000
 5ME  CAU  NAO  CAI  118.79  3.000
 5ME  CAY  CAU  NAO  117.45  3.000
 5ME  CAY  CAU  CAJ  120.25  3.000
 5ME  NAO  CAU  CAJ  122.27  3.000
 5ME  H5   CAY  NAQ  108.54  3.000
 5ME  H5   CAY  CAA  108.58  3.000
 5ME  NAQ  CAY  CAA  111.78  3.000
 5ME  H5   CAY  CAU  108.33  3.000
 5ME  CAA  CAY  CAU  110.10  3.000
 5ME  NAQ  CAY  CAU  109.43  3.000
 5ME  H8   CAA  H7   108.26  3.000
 5ME  H8   CAA  H6   108.57  3.000
 5ME  H7   CAA  H6   108.05  3.000
 5ME  H8   CAA  CAY  110.64  3.000
 5ME  H7   CAA  CAY  110.91  3.000
 5ME  H6   CAA  CAY  110.33  3.000
 5ME  H9   NAQ  CAS  119.97  3.000
 5ME  H9   NAQ  CAY  116.31  3.000
 5ME  CAS  NAQ  CAY  123.73  3.000
 5ME  CAM  CAS  OAC  122.79  3.000
 5ME  CAM  CAS  NAQ  114.15  3.000
 5ME  OAC  CAS  NAQ  123.05  3.000
 5ME  H11  CAM  H10  105.76  3.000
 5ME  H11  CAM  CAN  110.19  3.000
 5ME  H10  CAM  CAN  110.55  3.000
 5ME  H11  CAM  CAS  108.16  3.000
 5ME  H10  CAM  CAS  109.69  3.000
 5ME  CAN  CAM  CAS  112.24  3.000
 5ME  H13  CAN  H12  105.78  3.000
 5ME  H13  CAN  CAT  108.08  3.000
 5ME  H12  CAN  CAT  108.42  3.000
 5ME  H13  CAN  CAM  110.52  3.000
 5ME  H12  CAN  CAM  110.53  3.000
 5ME  CAT  CAN  CAM  113.20  3.000
 5ME  NAR  CAT  NAP  122.87  3.000
 5ME  NAP  CAT  CAN  121.79  3.000
 5ME  NAR  CAT  CAN  115.35  3.000
 5ME  CAW  NAP  CAT  118.01  3.000
 5ME  CAX  CAW  CAK  118.79  3.000
 5ME  CAK  CAW  NAP  118.65  3.000
 5ME  CAX  CAW  NAP  122.55  3.000
 5ME  H15  CAK  CAG  120.91  3.000
 5ME  H15  CAK  CAW  118.89  3.000
 5ME  CAG  CAK  CAW  120.19  3.000
 5ME  H16  CAG  CAH  119.63  3.000
 5ME  H16  CAG  CAK  119.61  3.000
 5ME  CAH  CAG  CAK  120.76  3.000
 5ME  H17  CAH  CAL  120.21  3.000
 5ME  H17  CAH  CAG  120.01  3.000
 5ME  CAL  CAH  CAG  119.78  3.000
 5ME  H18  CAL  CAX  119.54  3.000
 5ME  H18  CAL  CAH  120.50  3.000
 5ME  CAX  CAL  CAH  119.96  3.000
 5ME  CAV  CAX  CAL  120.74  3.000
 5ME  CAV  CAX  CAW  118.74  3.000
 5ME  CAL  CAX  CAW  120.52  3.000
 5ME  NAR  CAV  OAD  121.37  3.000
 5ME  NAR  CAV  CAX  113.06  3.000
 5ME  OAD  CAV  CAX  125.58  3.000
 5ME  H14  NAR  CAV  116.70  3.000
 5ME  H14  NAR  CAT  118.54  3.000
 5ME  CAV  NAR  CAT  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
 5ME  CONST_01  CAI  NAO  CAU  CAJ     0.00   0.0  0
 5ME  CONST_02  CAI  CAE  CAF  CAJ     0.00   0.0  0
 5ME  CONST_03  NAO  CAI  CAE  CAF     0.00   0.0  0
 5ME  CONST_04  NAO  CAU  CAJ  CAF     0.00   0.0  0
 5ME  CONST_05  CAU  NAO  CAI  CAE     0.00   0.0  0
 5ME  CONST_06  CAU  CAJ  CAF  CAE     0.00   0.0  0
 5ME  CONST_07  CAH  CAL  CAX  CAW     0.00   0.0  0
 5ME  CONST_08  CAH  CAG  CAK  CAW     0.00   0.0  0
 5ME  CONST_09  CAL  CAH  CAG  CAK     0.00   0.0  0
 5ME  CONST_10  CAL  CAX  CAW  CAK     0.00   0.0  0
 5ME  CONST_11  CAX  CAL  CAH  CAG     0.00   0.0  0
 5ME  CONST_12  CAX  CAW  CAK  CAG     0.00   0.0  0
 5ME  CONST_13  CAX  CAV  NAR  CAT     0.00   0.0  0
 5ME  CONST_14  CAV  NAR  CAT  NAP     0.00   0.0  0
 5ME  CONST_15  NAR  CAT  NAP  CAW     0.00   0.0  0
 5ME  CONST_16  CAY  CAU  CAJ  CAF   180.00   0.0  0
 5ME  CONST_17  CAY  CAU  NAO  CAI   180.00   0.0  0
 5ME  CONST_18  CAV  NAR  CAT  CAN   180.00   0.0  0
 5ME  CONST_19  CAW  NAP  CAT  CAN   180.00   0.0  0
 5ME  CONST_20  OAD  CAV  NAR  CAT   180.00   0.0  0
 5ME  CONST_21  H3   CAE  CAF  CAJ   180.00   0.0  0
 5ME  CONST_22  H4   CAI  CAE  CAF   180.00   0.0  0
 5ME  CONST_23  H1   CAJ  CAF  CAE   180.00   0.0  0
 5ME  CONST_24  H2   CAF  CAE  CAI   180.00   0.0  0
 5ME  CONST_25  H15  CAK  CAW  NAP     0.00   0.0  0
 5ME  CONST_26  H18  CAL  CAX  CAW   180.00   0.0  0
 5ME  CONST_27  H16  CAG  CAK  CAW   180.00   0.0  0
 5ME  CONST_28  H17  CAH  CAG  CAK   180.00   0.0  0
 5ME  CONST_29  H14  NAR  CAT  NAP   180.00   0.0  0
 5ME  CONST_30  OAC  CAS  NAQ  CAY     0.00   0.0  0
 5ME  CONST_31  CAM  CAS  NAQ  CAY   180.00   0.0  0
 5ME  CONST_32  H9   NAQ  CAS  OAC   180.00   0.0  0
 5ME  Var_01    NAR  CAT  CAN  CAM   177.62  30.0  3
 5ME  Var_02    CAT  CAN  CAM  CAS  -179.09  30.0  1
 5ME  Var_03    CAN  CAM  CAS  NAQ  -165.53  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
 5ME  chir_01  CAY  CAU  NAQ  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
 5ME  plan-1  CAJ  0.020
 5ME  plan-1  CAF  0.020
 5ME  plan-1  CAE  0.020
 5ME  plan-1  CAI  0.020
 5ME  plan-1  NAO  0.020
 5ME  plan-1  CAU  0.020
 5ME  plan-1  CAY  0.020
 5ME  plan-1  H1   0.020
 5ME  plan-1  H2   0.020
 5ME  plan-1  H3   0.020
 5ME  plan-1  H4   0.020
 5ME  plan-2  CAN  0.020
 5ME  plan-2  CAT  0.020
 5ME  plan-2  NAP  0.020
 5ME  plan-2  CAW  0.020
 5ME  plan-2  CAK  0.020
 5ME  plan-2  CAG  0.020
 5ME  plan-2  CAH  0.020
 5ME  plan-2  CAL  0.020
 5ME  plan-2  CAX  0.020
 5ME  plan-2  CAV  0.020
 5ME  plan-2  OAD  0.020
 5ME  plan-2  NAR  0.020
 5ME  plan-2  H15  0.020
 5ME  plan-2  H16  0.020
 5ME  plan-2  H17  0.020
 5ME  plan-2  H18  0.020
 5ME  plan-2  H14  0.020
 5ME  plan-3  CAY  0.020
 5ME  plan-3  NAQ  0.020
 5ME  plan-3  CAS  0.020
 5ME  plan-3  OAC  0.020
 5ME  plan-3  CAM  0.020
 5ME  plan-3  H9   0.020

