# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 12:15:42 2020
#   Inital geometry file: a 112 line input string
#   Ligand name: 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-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
 8ME  8ME  3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(pyridin-2-yl)ethyl]propanamide  ligand  42  24  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_8ME
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
 8ME  CAI  C  CR16  0  -0.333   6.1061  -0.1481   0.6332
 8ME  CAE  C  CR16  0  -0.146   6.9764   0.9241   0.7286
 8ME  CAD  C  CR16  0  -0.332   6.5870   2.1523   0.2115
 8ME  CAH  C  CR16  0  -0.067   5.3368   2.2452  -0.3765
 8ME  NAN  N  N     0  -0.444   4.4992   1.2178  -0.4706
 8ME  CAT  C  CR6   0   0.265   4.8711   0.0441   0.0224
 8ME  CAX  C  CH1   0  -0.129   3.9152  -1.1154  -0.1443
 8ME  CAA  C  CH3   0  -0.649   4.2983  -1.9429  -1.3739
 8ME  NAP  N  NH1   0  -0.651   2.5623  -0.6170  -0.2348
 8ME  CAR  C  C     0   0.582   1.4871  -1.3219   0.1455
 8ME  OAB  O  O     0  -0.506   1.5590  -2.4635   0.5818
 8ME  CAL  C  CH2   0  -0.584   0.1735  -0.5752   0.0252
 8ME  CAM  C  CH2   0  -0.544  -1.0131  -1.5183  -0.0329
 8ME  CAS  C  CR6   0   0.511  -2.3323  -0.8123  -0.0504
 8ME  NAO  N  N     0  -0.478  -2.4187   0.4625   0.0672
 8ME  CAV  C  CR66  0   0.258  -3.6732   1.0287   0.0598
 8ME  CAJ  C  CR16  0  -0.318  -3.7834   2.4197   0.1909
 8ME  CAF  C  CR16  0  -0.237  -5.0240   3.0196   0.1900
 8ME  CAG  C  CR16  0  -0.261  -6.1887   2.2549   0.0589
 8ME  CAK  C  CR16  0  -0.276  -6.0976   0.8866  -0.0726
 8ME  CAW  C  CR66  0  -0.113  -4.8446   0.2671  -0.0725
 8ME  CAU  C  CR6   0   0.539  -4.7287  -1.1796  -0.2096
 8ME  OAC  O  O     0  -0.454  -5.6589  -1.9562  -0.3332
 8ME  NAQ  N  NR16  0  -0.704  -3.4254  -1.6201  -0.1872
 8ME  H1   H  HCR6  0   0.269   6.3744  -1.1191   1.0294
 8ME  H2   H  HCR6  0   0.276   7.9408   0.8064   1.2054
 8ME  H3   H  HCR6  0   0.272   7.2313   3.0184   0.2681
 8ME  H4   H  HCR6  0   0.266   4.9918   3.1874  -0.7870
 8ME  H5   H  HCH1  0   0.263   3.9902  -1.7530   0.7393
 8ME  H6   H  HCH3  0   0.236   5.3080  -2.3422  -1.2741
 8ME  H7   H  HCH3  0   0.244   3.6139  -2.7821  -1.4930
 8ME  H8   H  HCH3  0   0.230   4.2610  -1.3328  -2.2771
 8ME  H9   H  HNH1  0   0.399   2.4515   0.3196  -0.5952
 8ME  H10  H  HCH2  0   0.283   0.0846   0.0883   0.8897
 8ME  H11  H  HCH2  0   0.268   0.1895   0.0756  -0.8508
 8ME  H12  H  HCH2  0   0.282  -0.9514  -2.1581  -0.9184
 8ME  H13  H  HCH2  0   0.286  -1.0021  -2.1961   0.8253
 8ME  H14  H  HCR6  0   0.264  -2.8808   3.0079   0.2927
 8ME  H15  H  HCR6  0   0.269  -5.0983   4.0944   0.2918
 8ME  H16  H  HCR6  0   0.266  -7.1564   2.7382   0.0602
 8ME  H17  H  HCR6  0   0.268  -6.9909   0.2849  -0.1777
 8ME  H18  H  HNR6  0   0.428  -3.2809  -2.6183  -0.2785

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
 8ME  CAG  CAK  aromatic  1.378  0.020  1.378
 8ME  CAG  CAF  aromatic  1.399  0.020  1.399
 8ME  CAK  CAW  aromatic  1.398  0.020  1.398
 8ME  CAF  CAJ  aromatic  1.378  0.020  1.378
 8ME  OAC  CAU  double    1.218  0.020  1.218
 8ME  CAW  CAU  single    1.458  0.020  1.458
 8ME  CAW  CAV  aromatic  1.403  0.020  1.403
 8ME  CAJ  CAV  aromatic  1.401  0.020  1.401
 8ME  CAU  NAQ  single    1.376  0.020  1.376
 8ME  CAV  NAO  single    1.376  0.020  1.376
 8ME  CAH  NAN  aromatic  1.329  0.020  1.329
 8ME  CAH  CAD  aromatic  1.385  0.020  1.385
 8ME  NAQ  CAS  single    1.366  0.020  1.366
 8ME  NAO  CAS  double    1.283  0.020  1.283
 8ME  CAL  CAM  single    1.517  0.020  1.517
 8ME  CAL  CAR  single    1.516  0.020  1.516
 8ME  NAN  CAT  aromatic  1.326  0.020  1.326
 8ME  CAD  CAE  aromatic  1.388  0.020  1.388
 8ME  CAS  CAM  single    1.496  0.020  1.496
 8ME  CAR  NAP  single    1.341  0.020  1.341
 8ME  CAR  OAB  double    1.224  0.020  1.224
 8ME  NAP  CAX  single    1.445  0.020  1.445
 8ME  CAT  CAI  aromatic  1.391  0.020  1.391
 8ME  CAT  CAX  single    1.512  0.020  1.512
 8ME  CAE  CAI  aromatic  1.384  0.020  1.384
 8ME  CAX  CAA  single    1.531  0.020  1.531
 8ME  CAI  H1   single    0.930  0.020  1.080
 8ME  CAE  H2   single    0.930  0.020  1.080
 8ME  CAD  H3   single    0.930  0.020  1.080
 8ME  CAH  H4   single    0.930  0.020  1.080
 8ME  CAX  H5   single    0.970  0.020  1.090
 8ME  CAA  H6   single    0.970  0.020  1.090
 8ME  CAA  H7   single    0.970  0.020  1.090
 8ME  CAA  H8   single    0.970  0.020  1.090
 8ME  NAP  H9   single    0.860  0.020  1.020
 8ME  CAL  H10  single    0.970  0.020  1.090
 8ME  CAL  H11  single    0.970  0.020  1.090
 8ME  CAM  H12  single    0.970  0.020  1.090
 8ME  CAM  H13  single    0.970  0.020  1.090
 8ME  CAJ  H14  single    0.930  0.020  1.080
 8ME  CAF  H15  single    0.930  0.020  1.080
 8ME  CAG  H16  single    0.930  0.020  1.080
 8ME  CAK  H17  single    0.930  0.020  1.080
 8ME  NAQ  H18  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
 8ME  H1   CAI  CAT  120.31  3.000
 8ME  H1   CAI  CAE  120.91  3.000
 8ME  CAT  CAI  CAE  118.77  3.000
 8ME  H2   CAE  CAD  120.68  3.000
 8ME  H2   CAE  CAI  120.42  3.000
 8ME  CAD  CAE  CAI  118.89  3.000
 8ME  H3   CAD  CAH  120.44  3.000
 8ME  H3   CAD  CAE  121.48  3.000
 8ME  CAH  CAD  CAE  118.09  3.000
 8ME  H4   CAH  NAN  116.39  3.000
 8ME  H4   CAH  CAD  120.43  3.000
 8ME  NAN  CAH  CAD  123.18  3.000
 8ME  CAT  NAN  CAH  118.76  3.000
 8ME  CAX  CAT  NAN  117.42  3.000
 8ME  CAX  CAT  CAI  120.24  3.000
 8ME  NAN  CAT  CAI  122.31  3.000
 8ME  H5   CAX  NAP  108.44  3.000
 8ME  H5   CAX  CAA  108.48  3.000
 8ME  NAP  CAX  CAA  111.75  3.000
 8ME  H5   CAX  CAT  108.37  3.000
 8ME  CAA  CAX  CAT  110.18  3.000
 8ME  NAP  CAX  CAT  109.53  3.000
 8ME  H8   CAA  H7   108.59  3.000
 8ME  H8   CAA  H6   108.20  3.000
 8ME  H7   CAA  H6   108.04  3.000
 8ME  H8   CAA  CAX  110.74  3.000
 8ME  H7   CAA  CAX  110.31  3.000
 8ME  H6   CAA  CAX  110.86  3.000
 8ME  H9   NAP  CAR  120.06  3.000
 8ME  H9   NAP  CAX  116.44  3.000
 8ME  CAR  NAP  CAX  123.50  3.000
 8ME  CAL  CAR  OAB  122.58  3.000
 8ME  OAB  CAR  NAP  122.97  3.000
 8ME  CAL  CAR  NAP  114.43  3.000
 8ME  H11  CAL  H10  105.90  3.000
 8ME  H11  CAL  CAM  110.58  3.000
 8ME  H10  CAL  CAM  110.12  3.000
 8ME  H11  CAL  CAR  110.16  3.000
 8ME  H10  CAL  CAR  107.86  3.000
 8ME  CAM  CAL  CAR  112.01  3.000
 8ME  H13  CAM  H12  105.79  3.000
 8ME  H13  CAM  CAS  108.08  3.000
 8ME  H12  CAM  CAS  108.43  3.000
 8ME  H13  CAM  CAL  110.33  3.000
 8ME  H12  CAM  CAL  110.52  3.000
 8ME  CAS  CAM  CAL  113.37  3.000
 8ME  NAQ  CAS  NAO  122.87  3.000
 8ME  NAO  CAS  CAM  121.81  3.000
 8ME  NAQ  CAS  CAM  115.32  3.000
 8ME  CAV  NAO  CAS  118.01  3.000
 8ME  CAW  CAV  CAJ  118.80  3.000
 8ME  CAJ  CAV  NAO  118.65  3.000
 8ME  CAW  CAV  NAO  122.55  3.000
 8ME  H14  CAJ  CAF  120.95  3.000
 8ME  H14  CAJ  CAV  118.86  3.000
 8ME  CAF  CAJ  CAV  120.19  3.000
 8ME  H15  CAF  CAG  119.62  3.000
 8ME  H15  CAF  CAJ  119.61  3.000
 8ME  CAG  CAF  CAJ  120.76  3.000
 8ME  H16  CAG  CAK  120.20  3.000
 8ME  H16  CAG  CAF  120.02  3.000
 8ME  CAK  CAG  CAF  119.78  3.000
 8ME  H17  CAK  CAW  119.57  3.000
 8ME  H17  CAK  CAG  120.46  3.000
 8ME  CAW  CAK  CAG  119.96  3.000
 8ME  CAU  CAW  CAK  120.74  3.000
 8ME  CAU  CAW  CAV  118.75  3.000
 8ME  CAK  CAW  CAV  120.51  3.000
 8ME  NAQ  CAU  OAC  121.39  3.000
 8ME  NAQ  CAU  CAW  113.05  3.000
 8ME  OAC  CAU  CAW  125.56  3.000
 8ME  H18  NAQ  CAU  116.70  3.000
 8ME  H18  NAQ  CAS  118.53  3.000
 8ME  CAU  NAQ  CAS  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
 8ME  CONST_01  CAH  NAN  CAT  CAI    0.00   0.0  0
 8ME  CONST_02  CAH  CAD  CAE  CAI    0.00   0.0  0
 8ME  CONST_03  NAN  CAH  CAD  CAE    0.00   0.0  0
 8ME  CONST_04  NAN  CAT  CAI  CAE    0.00   0.0  0
 8ME  CONST_05  CAT  NAN  CAH  CAD    0.00   0.0  0
 8ME  CONST_06  CAT  CAI  CAE  CAD    0.00   0.0  0
 8ME  CONST_07  CAG  CAK  CAW  CAV    0.00   0.0  0
 8ME  CONST_08  CAG  CAF  CAJ  CAV    0.00   0.0  0
 8ME  CONST_09  CAK  CAG  CAF  CAJ    0.00   0.0  0
 8ME  CONST_10  CAK  CAW  CAV  CAJ    0.00   0.0  0
 8ME  CONST_11  CAW  CAK  CAG  CAF    0.00   0.0  0
 8ME  CONST_12  CAW  CAV  CAJ  CAF    0.00   0.0  0
 8ME  CONST_13  CAW  CAU  NAQ  CAS    0.00   0.0  0
 8ME  CONST_14  CAU  NAQ  CAS  NAO    0.00   0.0  0
 8ME  CONST_15  NAQ  CAS  NAO  CAV    0.00   0.0  0
 8ME  CONST_16  CAX  CAT  CAI  CAE  180.00   0.0  0
 8ME  CONST_17  CAX  CAT  NAN  CAH  180.00   0.0  0
 8ME  CONST_18  CAU  NAQ  CAS  CAM  180.00   0.0  0
 8ME  CONST_19  CAV  NAO  CAS  CAM  180.00   0.0  0
 8ME  CONST_20  OAC  CAU  NAQ  CAS  180.00   0.0  0
 8ME  CONST_21  H3   CAD  CAE  CAI  180.00   0.0  0
 8ME  CONST_22  H4   CAH  CAD  CAE  180.00   0.0  0
 8ME  CONST_23  H1   CAI  CAE  CAD  180.00   0.0  0
 8ME  CONST_24  H2   CAE  CAD  CAH  180.00   0.0  0
 8ME  CONST_25  H14  CAJ  CAV  NAO    0.00   0.0  0
 8ME  CONST_26  H17  CAK  CAW  CAV  180.00   0.0  0
 8ME  CONST_27  H15  CAF  CAJ  CAV  180.00   0.0  0
 8ME  CONST_28  H16  CAG  CAF  CAJ  180.00   0.0  0
 8ME  CONST_29  H18  NAQ  CAS  NAO  180.00   0.0  0
 8ME  CONST_30  CAL  CAR  NAP  CAX  180.00   0.0  0
 8ME  CONST_31  OAB  CAR  NAP  CAX    0.00   0.0  0
 8ME  CONST_32  H9   NAP  CAR  OAB  180.00   0.0  0
 8ME  Var_01    NAQ  CAS  CAM  CAL  176.06  30.0  3
 8ME  Var_02    CAS  CAM  CAL  CAR  175.76  30.0  3
 8ME  Var_03    CAM  CAL  CAR  NAP  159.06  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
 8ME  chir_01  CAX  NAP  CAT  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
 8ME  plan-1  CAI  0.020
 8ME  plan-1  CAE  0.020
 8ME  plan-1  CAD  0.020
 8ME  plan-1  CAH  0.020
 8ME  plan-1  NAN  0.020
 8ME  plan-1  CAT  0.020
 8ME  plan-1  CAX  0.020
 8ME  plan-1  H1   0.020
 8ME  plan-1  H2   0.020
 8ME  plan-1  H3   0.020
 8ME  plan-1  H4   0.020
 8ME  plan-2  CAM  0.020
 8ME  plan-2  CAS  0.020
 8ME  plan-2  NAO  0.020
 8ME  plan-2  CAV  0.020
 8ME  plan-2  CAJ  0.020
 8ME  plan-2  CAF  0.020
 8ME  plan-2  CAG  0.020
 8ME  plan-2  CAK  0.020
 8ME  plan-2  CAW  0.020
 8ME  plan-2  CAU  0.020
 8ME  plan-2  OAC  0.020
 8ME  plan-2  NAQ  0.020
 8ME  plan-2  H14  0.020
 8ME  plan-2  H15  0.020
 8ME  plan-2  H16  0.020
 8ME  plan-2  H17  0.020
 8ME  plan-2  H18  0.020
 8ME  plan-3  CAX  0.020
 8ME  plan-3  NAP  0.020
 8ME  plan-3  CAR  0.020
 8ME  plan-3  OAB  0.020
 8ME  plan-3  CAL  0.020
 8ME  plan-3  H9   0.020

