# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 06:40:19 2020
#   Inital geometry file: a 108 line input string
#   Ligand name: 2-[4-(diethylamino)phenyl]-3~{H}-quinazolin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2
#
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
 9C8  9C8  2-[4-(diethylamino)phenyl]-3~{H}-quinazolin-4-one  ligand  41  22  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9C8
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
 9C8  CAA  C  CH3   0  -0.664   5.6002   1.5517   1.0210
 9C8  CAB  C  CH2   0  -0.333   5.3772   1.0156  -0.3880
 9C8  NAC  N  NT    0  -0.501   4.5346  -0.1663  -0.4586
 9C8  CAD  C  CH2   0  -0.333   5.1939  -1.4605  -0.4806
 9C8  CAE  C  CH3   0  -0.663   5.3650  -2.1070   0.8889
 9C8  CAF  C  CR6   0   0.414   3.1843  -0.0710  -0.3384
 9C8  CAK  C  CR16  0  -0.337   2.3538  -1.2155  -0.3137
 9C8  CAJ  C  CR16  0  -0.263   0.9855  -1.1066  -0.2348
 9C8  CAG  C  CR16  0  -0.340   2.5297   1.1776  -0.2527
 9C8  CAH  C  CR16  0  -0.284   1.1568   1.2678  -0.1737
 9C8  CAI  C  CR6   0  -0.038   0.3409   0.1334  -0.1656
 9C8  CAL  C  CR6   0   0.517  -1.1188   0.1774  -0.0819
 9C8  NAM  N  N     0  -0.489  -1.7953  -0.9233  -0.0483
 9C8  CAN  C  CR66  0   0.270  -3.1592  -0.8526   0.0285
 9C8  CAO  C  CR16  0  -0.325  -3.8959  -2.0476   0.0630
 9C8  CAP  C  CR16  0  -0.238  -5.2702  -2.0135   0.1419
 9C8  CAQ  C  CR16  0  -0.265  -5.9563  -0.7935   0.1881
 9C8  CAR  C  CR16  0  -0.278  -5.2502   0.3886   0.1551
 9C8  CAS  C  CR66  0  -0.112  -3.8551   0.3669   0.0753
 9C8  CAT  C  CR6   0   0.530  -3.0893   1.6034   0.0362
 9C8  OAU  O  O     0  -0.456  -3.5562   2.7289   0.0659
 9C8  NAV  N  NR16  0  -0.745  -1.7302   1.4013  -0.0429
 9C8  H1   H  HCH3  0   0.231   4.6638   1.8354   1.5014
 9C8  H2   H  HCH3  0   0.232   6.0936   0.8145   1.6537
 9C8  H3   H  HCH3  0   0.235   6.2344   2.4381   0.9835
 9C8  H4   H  HCH2  0   0.248   4.9626   1.8000  -1.0253
 9C8  H5   H  HCH2  0   0.258   6.3372   0.7541  -0.8329
 9C8  H6   H  HCH2  0   0.248   4.6544  -2.1349  -1.1489
 9C8  H7   H  HCH2  0   0.257   6.1724  -1.3173  -0.9391
 9C8  H8   H  HCH3  0   0.232   5.9767  -1.4888   1.5454
 9C8  H9   H  HCH3  0   0.231   4.4060  -2.2739   1.3801
 9C8  H10  H  HCH3  0   0.234   5.8569  -3.0746   0.7838
 9C8  H11  H  HCR6  0   0.269   2.7771  -2.2087  -0.3541
 9C8  H12  H  HCR6  0   0.258   0.3905  -2.0097  -0.2224
 9C8  H13  H  HCR6  0   0.272   3.0939   2.0985  -0.2468
 9C8  H14  H  HCR6  0   0.243   0.7481   2.2690  -0.1109
 9C8  H15  H  HCR6  0   0.262  -3.3626  -2.9888   0.0258
 9C8  H16  H  HCR6  0   0.267  -5.8275  -2.9410   0.1692
 9C8  H17  H  HCR6  0   0.264  -7.0359  -0.7817   0.2494
 9C8  H18  H  HCR6  0   0.266  -5.7688   1.3377   0.1909
 9C8  H19  H  HNR6  0   0.429  -1.1684   2.2400  -0.0821

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
 9C8  CAE  CAD  single    1.524  0.020  1.524
 9C8  CAD  NAC  single    1.453  0.020  1.453
 9C8  CAB  CAA  single    1.524  0.020  1.524
 9C8  CAB  NAC  single    1.453  0.020  1.453
 9C8  NAC  CAF  single    1.359  0.020  1.359
 9C8  CAF  CAK  aromatic  1.414  0.020  1.414
 9C8  CAF  CAG  aromatic  1.412  0.020  1.412
 9C8  CAK  CAJ  aromatic  1.375  0.020  1.375
 9C8  CAG  CAH  aromatic  1.378  0.020  1.378
 9C8  CAJ  CAI  aromatic  1.399  0.020  1.399
 9C8  CAH  CAI  aromatic  1.397  0.020  1.397
 9C8  CAI  CAL  single    1.463  0.020  1.463
 9C8  CAL  NAM  double    1.292  0.020  1.292
 9C8  CAL  NAV  single    1.369  0.020  1.369
 9C8  NAM  CAN  single    1.368  0.020  1.368
 9C8  NAV  CAT  single    1.376  0.020  1.376
 9C8  CAN  CAO  aromatic  1.404  0.020  1.404
 9C8  CAN  CAS  aromatic  1.405  0.020  1.405
 9C8  CAO  CAP  aromatic  1.377  0.020  1.377
 9C8  CAT  CAS  single    1.455  0.020  1.455
 9C8  CAT  OAU  double    1.219  0.020  1.219
 9C8  CAS  CAR  aromatic  1.398  0.020  1.398
 9C8  CAP  CAQ  aromatic  1.400  0.020  1.400
 9C8  CAR  CAQ  aromatic  1.377  0.020  1.377
 9C8  CAA  H1   single    0.970  0.020  1.090
 9C8  CAA  H2   single    0.970  0.020  1.090
 9C8  CAA  H3   single    0.970  0.020  1.090
 9C8  CAB  H4   single    0.970  0.020  1.090
 9C8  CAB  H5   single    0.970  0.020  1.090
 9C8  CAD  H6   single    0.970  0.020  1.090
 9C8  CAD  H7   single    0.970  0.020  1.090
 9C8  CAE  H8   single    0.970  0.020  1.090
 9C8  CAE  H9   single    0.970  0.020  1.090
 9C8  CAE  H10  single    0.970  0.020  1.090
 9C8  CAK  H11  single    0.930  0.020  1.080
 9C8  CAJ  H12  single    0.930  0.020  1.080
 9C8  CAG  H13  single    0.930  0.020  1.080
 9C8  CAH  H14  single    0.930  0.020  1.080
 9C8  CAO  H15  single    0.930  0.020  1.080
 9C8  CAP  H16  single    0.930  0.020  1.080
 9C8  CAQ  H17  single    0.930  0.020  1.080
 9C8  CAR  H18  single    0.930  0.020  1.080
 9C8  NAV  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
 9C8  H3   CAA  H2   107.86  3.000
 9C8  H3   CAA  H1   107.65  3.000
 9C8  H2   CAA  H1   108.01  3.000
 9C8  H3   CAA  CAB  109.83  3.000
 9C8  H2   CAA  CAB  111.41  3.000
 9C8  H1   CAA  CAB  111.92  3.000
 9C8  H5   CAB  H4   105.57  3.000
 9C8  H5   CAB  NAC  107.20  3.000
 9C8  H4   CAB  NAC  109.61  3.000
 9C8  H5   CAB  CAA  109.44  3.000
 9C8  H4   CAB  CAA  110.01  3.000
 9C8  NAC  CAB  CAA  114.57  3.000
 9C8  CAF  NAC  CAD  120.98  3.000
 9C8  CAF  NAC  CAB  120.98  3.000
 9C8  CAD  NAC  CAB  117.53  3.000
 9C8  H7   CAD  H6   105.50  3.000
 9C8  H7   CAD  CAE  109.44  3.000
 9C8  H6   CAD  CAE  110.09  3.000
 9C8  H7   CAD  NAC  107.26  3.000
 9C8  H6   CAD  NAC  109.59  3.000
 9C8  CAE  CAD  NAC  114.53  3.000
 9C8  H10  CAE  H9   107.71  3.000
 9C8  H10  CAE  H8   107.95  3.000
 9C8  H9   CAE  H8   108.01  3.000
 9C8  H10  CAE  CAD  109.90  3.000
 9C8  H9   CAE  CAD  111.78  3.000
 9C8  H8   CAE  CAD  111.34  3.000
 9C8  CAG  CAF  CAK  116.25  3.000
 9C8  CAG  CAF  NAC  121.86  3.000
 9C8  CAK  CAF  NAC  121.89  3.000
 9C8  H11  CAK  CAJ  117.70  3.000
 9C8  H11  CAK  CAF  120.88  3.000
 9C8  CAJ  CAK  CAF  121.42  3.000
 9C8  H12  CAJ  CAI  119.08  3.000
 9C8  H12  CAJ  CAK  118.82  3.000
 9C8  CAI  CAJ  CAK  122.10  3.000
 9C8  H13  CAG  CAH  117.67  3.000
 9C8  H13  CAG  CAF  120.80  3.000
 9C8  CAH  CAG  CAF  121.53  3.000
 9C8  H14  CAH  CAI  121.99  3.000
 9C8  H14  CAH  CAG  116.08  3.000
 9C8  CAI  CAH  CAG  121.93  3.000
 9C8  CAL  CAI  CAH  123.96  3.000
 9C8  CAL  CAI  CAJ  119.28  3.000
 9C8  CAH  CAI  CAJ  116.76  3.000
 9C8  NAV  CAL  NAM  121.80  3.000
 9C8  NAV  CAL  CAI  118.31  3.000
 9C8  NAM  CAL  CAI  119.89  3.000
 9C8  CAN  NAM  CAL  118.65  3.000
 9C8  CAS  CAN  CAO  118.55  3.000
 9C8  CAS  CAN  NAM  122.73  3.000
 9C8  CAO  CAN  NAM  118.72  3.000
 9C8  H15  CAO  CAP  121.01  3.000
 9C8  H15  CAO  CAN  118.73  3.000
 9C8  CAP  CAO  CAN  120.26  3.000
 9C8  H16  CAP  CAQ  119.56  3.000
 9C8  H16  CAP  CAO  119.62  3.000
 9C8  CAQ  CAP  CAO  120.82  3.000
 9C8  H17  CAQ  CAR  120.25  3.000
 9C8  H17  CAQ  CAP  120.04  3.000
 9C8  CAR  CAQ  CAP  119.72  3.000
 9C8  H18  CAR  CAS  119.60  3.000
 9C8  H18  CAR  CAQ  120.42  3.000
 9C8  CAS  CAR  CAQ  119.98  3.000
 9C8  CAT  CAS  CAR  120.91  3.000
 9C8  CAR  CAS  CAN  120.66  3.000
 9C8  CAT  CAS  CAN  118.43  3.000
 9C8  NAV  CAT  OAU  121.02  3.000
 9C8  OAU  CAT  CAS  125.62  3.000
 9C8  NAV  CAT  CAS  113.36  3.000
 9C8  H19  NAV  CAT  115.43  3.000
 9C8  H19  NAV  CAL  119.53  3.000
 9C8  CAT  NAV  CAL  125.04  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
 9C8  CONST_01  CAI  CAJ  CAK  CAF    0.00   0.0  0
 9C8  CONST_02  CAI  CAH  CAG  CAF    0.00   0.0  0
 9C8  CONST_03  CAH  CAG  CAF  CAK    0.00   0.0  0
 9C8  CONST_04  CAH  CAI  CAJ  CAK    0.00   0.0  0
 9C8  CONST_05  CAG  CAF  CAK  CAJ    0.00   0.0  0
 9C8  CONST_06  CAG  CAH  CAI  CAJ    0.00   0.0  0
 9C8  CONST_07  CAQ  CAP  CAO  CAN    0.00   0.0  0
 9C8  CONST_08  CAQ  CAR  CAS  CAN    0.00   0.0  0
 9C8  CONST_09  CAR  CAS  CAN  CAO    0.00   0.0  0
 9C8  CONST_10  CAR  CAQ  CAP  CAO    0.00   0.0  0
 9C8  CONST_11  CAS  CAN  CAO  CAP    0.00   0.0  0
 9C8  CONST_12  CAS  CAR  CAQ  CAP    0.00   0.0  0
 9C8  CONST_13  CAL  CAI  CAJ  CAK  180.00   0.0  0
 9C8  CONST_14  CAL  CAI  CAH  CAG  180.00   0.0  0
 9C8  CONST_15  CAN  NAM  CAL  CAI  180.00   0.0  0
 9C8  CONST_16  CAT  NAV  CAL  CAI  180.00   0.0  0
 9C8  CONST_17  CAS  CAT  NAV  CAL    0.00   0.0  0
 9C8  CONST_18  CAT  NAV  CAL  NAM    0.00   0.0  0
 9C8  CONST_19  NAV  CAL  NAM  CAN    0.00   0.0  0
 9C8  CONST_20  CAJ  CAK  CAF  NAC  180.00   0.0  0
 9C8  CONST_21  CAH  CAG  CAF  NAC  180.00   0.0  0
 9C8  CONST_22  OAU  CAT  NAV  CAL  180.00   0.0  0
 9C8  CONST_23  H12  CAJ  CAK  CAF  180.00   0.0  0
 9C8  CONST_24  H14  CAH  CAG  CAF  180.00   0.0  0
 9C8  CONST_25  H13  CAG  CAF  CAK  180.00   0.0  0
 9C8  CONST_26  H11  CAK  CAF  CAG  180.00   0.0  0
 9C8  CONST_27  H15  CAO  CAN  NAM    0.00   0.0  0
 9C8  CONST_28  H16  CAP  CAO  CAN  180.00   0.0  0
 9C8  CONST_29  H18  CAR  CAS  CAN  180.00   0.0  0
 9C8  CONST_30  H17  CAQ  CAP  CAO  180.00   0.0  0
 9C8  CONST_31  H19  NAV  CAL  CAI    0.00   0.0  0
 9C8  CONST_32  CAK  CAF  NAC  CAB  180.00   0.0  0
 9C8  CONST_33  CAG  CAF  NAC  CAB    0.00   0.0  0
 9C8  CONST_34  CAK  CAF  NAC  CAD    0.00   0.0  0
 9C8  CONST_35  CAG  CAF  NAC  CAD  180.00   0.0  0
 9C8  Var_01    NAM  CAL  CAI  CAJ    1.25  30.0  2
 9C8  Var_02    CAF  NAC  CAB  CAA   77.02  30.0  3
 9C8  Var_03    H8   CAE  CAD  NAC  -61.00  30.0  3
 9C8  Var_04    H1   CAA  CAB  NAC  -60.12  30.0  3

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
 9C8  plan-1  NAC  0.020
 9C8  plan-1  CAF  0.020
 9C8  plan-1  CAK  0.020
 9C8  plan-1  CAJ  0.020
 9C8  plan-1  CAG  0.020
 9C8  plan-1  CAH  0.020
 9C8  plan-1  CAI  0.020
 9C8  plan-1  CAL  0.020
 9C8  plan-1  H11  0.020
 9C8  plan-1  H12  0.020
 9C8  plan-1  H13  0.020
 9C8  plan-1  H14  0.020
 9C8  plan-2  CAI  0.020
 9C8  plan-2  CAL  0.020
 9C8  plan-2  NAM  0.020
 9C8  plan-2  CAN  0.020
 9C8  plan-2  CAO  0.020
 9C8  plan-2  CAP  0.020
 9C8  plan-2  CAQ  0.020
 9C8  plan-2  CAR  0.020
 9C8  plan-2  CAS  0.020
 9C8  plan-2  CAT  0.020
 9C8  plan-2  OAU  0.020
 9C8  plan-2  NAV  0.020
 9C8  plan-2  H15  0.020
 9C8  plan-2  H16  0.020
 9C8  plan-2  H17  0.020
 9C8  plan-2  H18  0.020
 9C8  plan-2  H19  0.020
 9C8  plan-3  CAB  0.020
 9C8  plan-3  NAC  0.020
 9C8  plan-3  CAD  0.020
 9C8  plan-3  CAF  0.020

