# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 17:28:01 2020
#   Inital geometry file: a 112 line input string
#   Ligand name: 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(pyridin-4-yl)ethyl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccncc3
#
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
 1DC  1DC  3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(pyridin-4-yl)ethyl]propanamide  ligand  42  24  .  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_1DC
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
 1DC  CAH  C  CR16  0  -0.372   4.4054   1.0741   0.0777
 1DC  CAF  C  CR16  0  -0.060   5.2015   1.8090   0.9426
 1DC  NAN  N  N     0  -0.412   6.2085   1.2920   1.6382
 1DC  CAG  C  CR16  0  -0.060   6.4498  -0.0046   1.4815
 1DC  CAI  C  CR16  0  -0.378   5.7112  -0.8254   0.6434
 1DC  CAS  C  CR6   0   0.229   4.6582  -0.2828  -0.0813
 1DC  CAX  C  CH1   0  -0.136   3.8769  -1.1380  -1.0526
 1DC  CAA  C  CH3   0  -0.678   4.4928  -1.0404  -2.4449
 1DC  NAP  N  NH1   0  -0.652   2.4830  -0.7599  -1.1197
 1DC  CAR  C  C     0   0.586   1.6407  -0.9280  -0.0851
 1DC  OAB  O  O     0  -0.489   1.9964  -1.4377   0.9670
 1DC  CAL  C  CH2   0  -0.587   0.2396  -0.4028  -0.3127
 1DC  CAM  C  CH2   0  -0.543  -0.7847  -1.1396   0.5291
 1DC  CAT  C  CR6   0   0.510  -2.1624  -0.5653   0.4256
 1DC  NAO  N  N     0  -0.478  -2.4051   0.4910  -0.2612
 1DC  CAV  C  CR66  0   0.258  -3.6983   0.9618  -0.2875
 1DC  CAJ  C  CR16  0  -0.318  -3.9791   2.1145  -1.0336
 1DC  CAD  C  CR16  0  -0.237  -5.2619   2.6156  -1.0782
 1DC  CAE  C  CR16  0  -0.261  -6.3007   1.9853  -0.3839
 1DC  CAK  C  CR16  0  -0.276  -6.0416   0.8506   0.3531
 1DC  CAW  C  CR66  0  -0.112  -4.7443   0.3333   0.4054
 1DC  CAU  C  CR6   0   0.540  -4.4525  -0.8685   1.1771
 1DC  OAC  O  O     0  -0.454  -5.2629  -1.5123   1.8194
 1DC  NAQ  N  NR16  0  -0.703  -3.1282  -1.2370   1.1198
 1DC  H1   H  HCR6  0   0.261   3.5986   1.5628  -0.4536
 1DC  H2   H  HCR6  0   0.262   5.0125   2.8683   1.0789
 1DC  H3   H  HCR6  0   0.262   7.2720  -0.4183   2.0554
 1DC  H4   H  HCR6  0   0.264   5.9569  -1.8774   0.5658
 1DC  H5   H  HCH1  0   0.265   3.9436  -2.1772  -0.7176
 1DC  H6   H  HCH3  0   0.254   5.5371  -1.3460  -2.4173
 1DC  H7   H  HCH3  0   0.252   3.9685  -1.6910  -3.1455
 1DC  H8   H  HCH3  0   0.238   4.4506  -0.0170  -2.8209
 1DC  H9   H  HNH1  0   0.405   2.1386  -0.3429  -1.9699
 1DC  H10  H  HCH2  0   0.285   0.2397   0.6606  -0.0567
 1DC  H11  H  HCH2  0   0.268  -0.0209  -0.4570  -1.3710
 1DC  H12  H  HCH2  0   0.284  -0.8276  -2.1946   0.2425
 1DC  H13  H  HCH2  0   0.287  -0.4893  -1.1281   1.5818
 1DC  H14  H  HCR6  0   0.265  -3.1732   2.5982  -1.5699
 1DC  H15  H  HCR6  0   0.269  -5.4676   3.5073  -1.6560
 1DC  H16  H  HCR6  0   0.266  -7.3031   2.3887  -0.4275
 1DC  H17  H  HCR6  0   0.268  -6.8366   0.3557   0.8949
 1DC  H18  H  HNR6  0   0.428  -2.8648  -2.0697   1.6321

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
 1DC  CAE  CAK  aromatic  1.378  0.020  1.378
 1DC  CAE  CAD  aromatic  1.399  0.020  1.399
 1DC  CAK  CAW  aromatic  1.398  0.020  1.398
 1DC  CAD  CAJ  aromatic  1.378  0.020  1.378
 1DC  CAW  CAV  aromatic  1.403  0.020  1.403
 1DC  CAW  CAU  single    1.458  0.020  1.458
 1DC  CAJ  CAV  aromatic  1.401  0.020  1.401
 1DC  OAC  CAU  double    1.218  0.020  1.218
 1DC  CAV  NAO  single    1.376  0.020  1.376
 1DC  CAU  NAQ  single    1.376  0.020  1.376
 1DC  CAG  NAN  aromatic  1.328  0.020  1.328
 1DC  CAG  CAI  aromatic  1.386  0.020  1.386
 1DC  NAO  CAT  double    1.283  0.020  1.283
 1DC  NAQ  CAT  single    1.366  0.020  1.366
 1DC  NAN  CAF  aromatic  1.329  0.020  1.329
 1DC  CAT  CAM  single    1.496  0.020  1.496
 1DC  CAI  CAS  aromatic  1.389  0.020  1.389
 1DC  CAM  CAL  single    1.517  0.020  1.517
 1DC  CAL  CAR  single    1.514  0.020  1.514
 1DC  CAF  CAH  aromatic  1.386  0.020  1.386
 1DC  OAB  CAR  double    1.222  0.020  1.222
 1DC  CAR  NAP  single    1.345  0.020  1.345
 1DC  CAS  CAH  aromatic  1.389  0.020  1.389
 1DC  CAS  CAX  single    1.512  0.020  1.512
 1DC  NAP  CAX  single    1.446  0.020  1.446
 1DC  CAX  CAA  single    1.526  0.020  1.526
 1DC  CAH  H1   single    0.930  0.020  1.080
 1DC  CAF  H2   single    0.930  0.020  1.080
 1DC  CAG  H3   single    0.930  0.020  1.080
 1DC  CAI  H4   single    0.930  0.020  1.080
 1DC  CAX  H5   single    0.970  0.020  1.090
 1DC  CAA  H6   single    0.970  0.020  1.090
 1DC  CAA  H7   single    0.970  0.020  1.090
 1DC  CAA  H8   single    0.970  0.020  1.090
 1DC  NAP  H9   single    0.860  0.020  1.020
 1DC  CAL  H10  single    0.970  0.020  1.090
 1DC  CAL  H11  single    0.970  0.020  1.090
 1DC  CAM  H12  single    0.970  0.020  1.090
 1DC  CAM  H13  single    0.970  0.020  1.090
 1DC  CAJ  H14  single    0.930  0.020  1.080
 1DC  CAD  H15  single    0.930  0.020  1.080
 1DC  CAE  H16  single    0.930  0.020  1.080
 1DC  CAK  H17  single    0.930  0.020  1.080
 1DC  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
 1DC  H1   CAH  CAS  121.35  3.000
 1DC  H1   CAH  CAF  119.66  3.000
 1DC  CAS  CAH  CAF  118.99  3.000
 1DC  H2   CAF  NAN  116.50  3.000
 1DC  H2   CAF  CAH  119.74  3.000
 1DC  NAN  CAF  CAH  123.76  3.000
 1DC  CAG  NAN  CAF  117.11  3.000
 1DC  H3   CAG  CAI  119.86  3.000
 1DC  H3   CAG  NAN  116.59  3.000
 1DC  CAI  CAG  NAN  123.54  3.000
 1DC  H4   CAI  CAS  120.94  3.000
 1DC  H4   CAI  CAG  119.84  3.000
 1DC  CAS  CAI  CAG  119.22  3.000
 1DC  CAX  CAS  CAI  120.41  3.000
 1DC  CAX  CAS  CAH  122.14  3.000
 1DC  CAI  CAS  CAH  117.37  3.000
 1DC  H5   CAX  NAP  108.75  3.000
 1DC  H5   CAX  CAA  108.40  3.000
 1DC  NAP  CAX  CAA  109.28  3.000
 1DC  H5   CAX  CAS  108.01  3.000
 1DC  CAA  CAX  CAS  109.97  3.000
 1DC  NAP  CAX  CAS  112.34  3.000
 1DC  H8   CAA  H7   108.64  3.000
 1DC  H8   CAA  H6   108.01  3.000
 1DC  H7   CAA  H6   108.07  3.000
 1DC  H8   CAA  CAX  111.03  3.000
 1DC  H7   CAA  CAX  110.74  3.000
 1DC  H6   CAA  CAX  110.26  3.000
 1DC  H9   NAP  CAR  119.13  3.000
 1DC  H9   NAP  CAX  118.49  3.000
 1DC  CAR  NAP  CAX  122.38  3.000
 1DC  CAL  CAR  OAB  122.94  3.000
 1DC  OAB  CAR  NAP  122.16  3.000
 1DC  CAL  CAR  NAP  114.88  3.000
 1DC  H11  CAL  H10  105.98  3.000
 1DC  H11  CAL  CAM  110.66  3.000
 1DC  H10  CAL  CAM  110.02  3.000
 1DC  H11  CAL  CAR  110.46  3.000
 1DC  H10  CAL  CAR  107.58  3.000
 1DC  CAM  CAL  CAR  111.91  3.000
 1DC  H13  CAM  H12  105.84  3.000
 1DC  H13  CAM  CAT  108.14  3.000
 1DC  H12  CAM  CAT  108.42  3.000
 1DC  H13  CAM  CAL  110.29  3.000
 1DC  H12  CAM  CAL  110.46  3.000
 1DC  CAT  CAM  CAL  113.39  3.000
 1DC  NAQ  CAT  NAO  122.90  3.000
 1DC  NAQ  CAT  CAM  115.28  3.000
 1DC  NAO  CAT  CAM  121.82  3.000
 1DC  CAV  NAO  CAT  118.00  3.000
 1DC  CAW  CAV  CAJ  118.81  3.000
 1DC  CAJ  CAV  NAO  118.67  3.000
 1DC  CAW  CAV  NAO  122.52  3.000
 1DC  H14  CAJ  CAD  120.98  3.000
 1DC  H14  CAJ  CAV  118.83  3.000
 1DC  CAD  CAJ  CAV  120.19  3.000
 1DC  H15  CAD  CAE  119.67  3.000
 1DC  H15  CAD  CAJ  119.59  3.000
 1DC  CAE  CAD  CAJ  120.74  3.000
 1DC  H16  CAE  CAK  120.21  3.000
 1DC  H16  CAE  CAD  120.00  3.000
 1DC  CAK  CAE  CAD  119.79  3.000
 1DC  H17  CAK  CAW  119.60  3.000
 1DC  H17  CAK  CAE  120.44  3.000
 1DC  CAW  CAK  CAE  119.96  3.000
 1DC  CAU  CAW  CAK  120.72  3.000
 1DC  CAU  CAW  CAV  118.78  3.000
 1DC  CAK  CAW  CAV  120.51  3.000
 1DC  NAQ  CAU  OAC  121.38  3.000
 1DC  NAQ  CAU  CAW  113.05  3.000
 1DC  OAC  CAU  CAW  125.57  3.000
 1DC  H18  NAQ  CAU  116.72  3.000
 1DC  H18  NAQ  CAT  118.53  3.000
 1DC  CAU  NAQ  CAT  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
 1DC  CONST_01  CAG  NAN  CAF  CAH    0.00   0.0  0
 1DC  CONST_02  CAG  CAI  CAS  CAH    0.00   0.0  0
 1DC  CONST_03  CAI  CAG  NAN  CAF    0.00   0.0  0
 1DC  CONST_04  CAI  CAS  CAH  CAF    0.00   0.0  0
 1DC  CONST_05  CAS  CAI  CAG  NAN    0.00   0.0  0
 1DC  CONST_06  CAS  CAH  CAF  NAN    0.00   0.0  0
 1DC  CONST_07  CAE  CAK  CAW  CAV    0.00   0.0  0
 1DC  CONST_08  CAE  CAD  CAJ  CAV    0.00   0.0  0
 1DC  CONST_09  CAK  CAE  CAD  CAJ    0.00   0.0  0
 1DC  CONST_10  CAK  CAW  CAV  CAJ    0.00   0.0  0
 1DC  CONST_11  CAW  CAK  CAE  CAD    0.00   0.0  0
 1DC  CONST_12  CAW  CAV  CAJ  CAD    0.00   0.0  0
 1DC  CONST_13  CAW  CAU  NAQ  CAT    0.00   0.0  0
 1DC  CONST_14  CAU  NAQ  CAT  NAO    0.00   0.0  0
 1DC  CONST_15  NAQ  CAT  NAO  CAV    0.00   0.0  0
 1DC  CONST_16  CAX  CAS  CAH  CAF  180.00   0.0  0
 1DC  CONST_17  CAX  CAS  CAI  CAG  180.00   0.0  0
 1DC  CONST_18  CAV  NAO  CAT  CAM  180.00   0.0  0
 1DC  CONST_19  CAU  NAQ  CAT  CAM  180.00   0.0  0
 1DC  CONST_20  OAC  CAU  NAQ  CAT  180.00   0.0  0
 1DC  CONST_21  H4   CAI  CAS  CAH  180.00   0.0  0
 1DC  CONST_22  H3   CAG  NAN  CAF  180.00   0.0  0
 1DC  CONST_23  H1   CAH  CAF  NAN  180.00   0.0  0
 1DC  CONST_24  H2   CAF  NAN  CAG  180.00   0.0  0
 1DC  CONST_25  H14  CAJ  CAV  NAO    0.00   0.0  0
 1DC  CONST_26  H17  CAK  CAW  CAV  180.00   0.0  0
 1DC  CONST_27  H15  CAD  CAJ  CAV  180.00   0.0  0
 1DC  CONST_28  H16  CAE  CAD  CAJ  180.00   0.0  0
 1DC  CONST_29  H18  NAQ  CAT  NAO  180.00   0.0  0
 1DC  CONST_30  CAL  CAR  NAP  CAX  180.00   0.0  0
 1DC  CONST_31  OAB  CAR  NAP  CAX    0.00   0.0  0
 1DC  CONST_32  H9   NAP  CAR  OAB  180.00   0.0  0
 1DC  Var_01    NAO  CAT  CAM  CAL   -3.46  30.0  3
 1DC  Var_02    CAT  CAM  CAL  CAR  174.69  30.0  1
 1DC  Var_03    CAM  CAL  CAR  NAP  153.58  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
 1DC  chir_01  CAX  CAS  NAP  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
 1DC  plan-1  CAH  0.020
 1DC  plan-1  CAF  0.020
 1DC  plan-1  NAN  0.020
 1DC  plan-1  CAG  0.020
 1DC  plan-1  CAI  0.020
 1DC  plan-1  CAS  0.020
 1DC  plan-1  CAX  0.020
 1DC  plan-1  H1   0.020
 1DC  plan-1  H2   0.020
 1DC  plan-1  H3   0.020
 1DC  plan-1  H4   0.020
 1DC  plan-2  CAM  0.020
 1DC  plan-2  CAT  0.020
 1DC  plan-2  NAO  0.020
 1DC  plan-2  CAV  0.020
 1DC  plan-2  CAJ  0.020
 1DC  plan-2  CAD  0.020
 1DC  plan-2  CAE  0.020
 1DC  plan-2  CAK  0.020
 1DC  plan-2  CAW  0.020
 1DC  plan-2  CAU  0.020
 1DC  plan-2  OAC  0.020
 1DC  plan-2  NAQ  0.020
 1DC  plan-2  H14  0.020
 1DC  plan-2  H15  0.020
 1DC  plan-2  H16  0.020
 1DC  plan-2  H17  0.020
 1DC  plan-2  H18  0.020
 1DC  plan-3  CAX  0.020
 1DC  plan-3  NAP  0.020
 1DC  plan-3  CAR  0.020
 1DC  plan-3  OAB  0.020
 1DC  plan-3  CAL  0.020
 1DC  plan-3  H9   0.020

