# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 04:43:27 2020
#   Inital geometry file: a 112 line input string
#   Ligand name: 3-amino-7-chloro-2-nonylquinazolin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCC1=Nc2cc(Cl)ccc2C(=O)N1N
#
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
 QZN  QZN  3-amino-7-chloro-2-nonylquinazolin-4(3H)-one  ligand  46  22  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QZN
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
 QZN  CAA  C   CH3   0  -0.661  10.1636   0.8098  -0.0035
 QZN  CAH  C   CH2   0  -0.419   8.7431   1.3580   0.0028
 QZN  CAI  C   CH2   0  -0.405   7.6854   0.2622  -0.0007
 QZN  CAJ  C   CH2   0  -0.412   6.2567   0.7920   0.0056
 QZN  CAK  C   CH2   0  -0.410   5.2137  -0.3173  -0.0020
 QZN  CAL  C   CH2   0  -0.413   3.7758   0.1871   0.0036
 QZN  CAM  C   CH2   0  -0.415   2.7596  -0.9464  -0.0189
 QZN  CAN  C   CH2   0  -0.412   1.3109  -0.4726  -0.0132
 QZN  CAO  C   CH2   0  -0.514   0.3585  -1.6561  -0.0679
 QZN  CAR  C   CR6   0   0.514  -1.0923  -1.2871  -0.0659
 QZN  NAP  N   N     0  -0.484  -1.4424  -0.0505  -0.0163
 QZN  CAT  C   CR66  0   0.261  -2.7755   0.2621  -0.0175
 QZN  CAG  C   CR16  0  -0.278  -3.1451   1.6135   0.0383
 QZN  CAQ  C   CR6   0  -0.027  -4.4798   1.9439   0.0366
 QZN  CL   CL  CL    0  -0.109  -4.9375   3.6095   0.1057
 QZN  CAE  C   CR16  0  -0.223  -5.4853   0.9730  -0.0192
 QZN  CAF  C   CR16  0  -0.283  -5.1230  -0.3527  -0.0734
 QZN  CAU  C   CR66  0  -0.094  -3.7738  -0.7166  -0.0727
 QZN  CAS  C   CR6   0   0.546  -3.3808  -2.1141  -0.1283
 QZN  OAC  O   O     0  -0.446  -4.1484  -3.0564  -0.1781
 QZN  NAV  N   NR6   0  -0.447  -2.0057  -2.3159  -0.1200
 QZN  NAB  N   NH2   0  -0.615  -1.5181  -3.6151  -0.1673
 QZN  H1   H   HCH3  0   0.225  10.9033   1.6110   0.0016
 QZN  H2   H   HCH3  0   0.215  10.3482   0.1834   0.8716
 QZN  H3   H   HCH3  0   0.215  10.3454   0.1969  -0.8887
 QZN  H4   H   HCH2  0   0.209   8.6018   1.9966   0.8805
 QZN  H5   H   HCH2  0   0.210   8.5977   2.0060  -0.8672
 QZN  H6   H   HCH2  0   0.205   7.8288  -0.3776  -0.8789
 QZN  H7   H   HCH2  0   0.205   7.8329  -0.3874   0.8695
 QZN  H8   H   HCH2  0   0.206   6.1097   1.4286   0.8854
 QZN  H9   H   HCH2  0   0.206   6.1070   1.4418  -0.8640
 QZN  H10  H   HCH2  0   0.206   5.3670  -0.9526  -0.8816
 QZN  H11  H   HCH2  0   0.206   5.3689  -0.9674   0.8663
 QZN  H12  H   HCH2  0   0.208   3.6126   0.8119   0.8885
 QZN  H13  H   HCH2  0   0.208   3.6161   0.8406  -0.8612
 QZN  H14  H   HCH2  0   0.210   2.9321  -1.5677  -0.9048
 QZN  H15  H   HCH2  0   0.211   2.9281  -1.6019   0.8426
 QZN  H16  H   HCH2  0   0.221   1.1211   0.1241   0.8825
 QZN  H17  H   HCH2  0   0.221   1.1365   0.1902  -0.8646
 QZN  H18  H   HCH2  0   0.266   0.5610  -2.2576  -0.9585
 QZN  H19  H   HCH2  0   0.266   0.5452  -2.3310   0.7720
 QZN  H20  H   HCR6  0   0.287  -2.3746   2.3710   0.0814
 QZN  H21  H   HCR6  0   0.287  -6.5272   1.2610  -0.0189
 QZN  H22  H   HCR6  0   0.278  -5.8869  -1.1170  -0.1163
 QZN  H23  H   HNH2  0   0.387  -1.8903  -4.1312   0.6214
 QZN  H24  H   HNH2  0   0.387  -1.8588  -4.0616  -1.0109

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
 QZN  CAA  CAH  single    1.523  0.020  1.523
 QZN  OAC  CAS  double    1.216  0.020  1.216
 QZN  CAF  CAE  aromatic  1.375  0.020  1.375
 QZN  CAF  CAU  aromatic  1.397  0.020  1.397
 QZN  CAE  CAQ  aromatic  1.399  0.020  1.399
 QZN  CAH  CAI  single    1.523  0.020  1.523
 QZN  CAS  CAU  single    1.453  0.020  1.453
 QZN  CAS  NAV  single    1.390  0.020  1.390
 QZN  CAI  CAJ  single    1.524  0.020  1.524
 QZN  CAU  CAT  aromatic  1.399  0.020  1.399
 QZN  CAJ  CAK  single    1.523  0.020  1.523
 QZN  CAQ  CL   single    1.729  0.020  1.729
 QZN  CAQ  CAG  aromatic  1.375  0.020  1.375
 QZN  NAB  NAV  single    1.388  0.020  1.388
 QZN  NAV  CAR  single    1.377  0.020  1.377
 QZN  CAT  CAG  aromatic  1.402  0.020  1.402
 QZN  CAT  NAP  single    1.369  0.020  1.369
 QZN  CAK  CAL  single    1.524  0.020  1.524
 QZN  CAR  NAP  double    1.286  0.020  1.286
 QZN  CAR  CAO  single    1.497  0.020  1.497
 QZN  CAL  CAM  single    1.522  0.020  1.522
 QZN  CAN  CAO  single    1.520  0.020  1.520
 QZN  CAN  CAM  single    1.524  0.020  1.524
 QZN  CAA  H1   single    0.970  0.020  1.090
 QZN  CAA  H2   single    0.970  0.020  1.090
 QZN  CAA  H3   single    0.970  0.020  1.090
 QZN  CAH  H4   single    0.970  0.020  1.090
 QZN  CAH  H5   single    0.970  0.020  1.090
 QZN  CAI  H6   single    0.970  0.020  1.090
 QZN  CAI  H7   single    0.970  0.020  1.090
 QZN  CAJ  H8   single    0.970  0.020  1.090
 QZN  CAJ  H9   single    0.970  0.020  1.090
 QZN  CAK  H10  single    0.970  0.020  1.090
 QZN  CAK  H11  single    0.970  0.020  1.090
 QZN  CAL  H12  single    0.970  0.020  1.090
 QZN  CAL  H13  single    0.970  0.020  1.090
 QZN  CAM  H14  single    0.970  0.020  1.090
 QZN  CAM  H15  single    0.970  0.020  1.090
 QZN  CAN  H16  single    0.970  0.020  1.090
 QZN  CAN  H17  single    0.970  0.020  1.090
 QZN  CAO  H18  single    0.970  0.020  1.090
 QZN  CAO  H19  single    0.970  0.020  1.090
 QZN  CAG  H20  single    0.930  0.020  1.080
 QZN  CAE  H21  single    0.930  0.020  1.080
 QZN  CAF  H22  single    0.930  0.020  1.080
 QZN  NAB  H23  single    0.890  0.020  1.040
 QZN  NAB  H24  single    0.890  0.020  1.040

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
 QZN  H3   CAA  H2   107.43  3.000
 QZN  H3   CAA  H1   107.65  3.000
 QZN  H2   CAA  H1   107.64  3.000
 QZN  H3   CAA  CAH  111.15  3.000
 QZN  H2   CAA  CAH  111.16  3.000
 QZN  H1   CAA  CAH  111.61  3.000
 QZN  H5   CAH  H4   105.95  3.000
 QZN  H5   CAH  CAI  109.38  3.000
 QZN  H4   CAH  CAI  109.40  3.000
 QZN  H5   CAH  CAA  109.50  3.000
 QZN  H4   CAH  CAA  109.50  3.000
 QZN  CAI  CAH  CAA  112.88  3.000
 QZN  H7   CAI  H6   105.82  3.000
 QZN  H7   CAI  CAJ  109.21  3.000
 QZN  H6   CAI  CAJ  109.20  3.000
 QZN  H7   CAI  CAH  109.34  3.000
 QZN  H6   CAI  CAH  109.33  3.000
 QZN  CAJ  CAI  CAH  113.64  3.000
 QZN  H9   CAJ  H8   105.92  3.000
 QZN  H9   CAJ  CAK  109.54  3.000
 QZN  H8   CAJ  CAK  109.59  3.000
 QZN  H9   CAJ  CAI  109.33  3.000
 QZN  H8   CAJ  CAI  109.33  3.000
 QZN  CAK  CAJ  CAI  112.89  3.000
 QZN  H11  CAK  H10  105.80  3.000
 QZN  H11  CAK  CAL  109.10  3.000
 QZN  H10  CAK  CAL  109.08  3.000
 QZN  H11  CAK  CAJ  109.35  3.000
 QZN  H10  CAK  CAJ  109.30  3.000
 QZN  CAL  CAK  CAJ  113.91  3.000
 QZN  H13  CAL  H12  106.01  3.000
 QZN  H13  CAL  CAM  109.58  3.000
 QZN  H12  CAL  CAM  109.70  3.000
 QZN  H13  CAL  CAK  109.39  3.000
 QZN  H12  CAL  CAK  109.41  3.000
 QZN  CAM  CAL  CAK  112.54  3.000
 QZN  H15  CAM  H14  105.80  3.000
 QZN  H15  CAM  CAN  109.22  3.000
 QZN  H14  CAM  CAN  109.21  3.000
 QZN  H15  CAM  CAL  109.34  3.000
 QZN  H14  CAM  CAL  109.21  3.000
 QZN  CAN  CAM  CAL  113.76  3.000
 QZN  H17  CAN  H16  106.24  3.000
 QZN  H17  CAN  CAO  110.12  3.000
 QZN  H16  CAN  CAO  110.23  3.000
 QZN  H17  CAN  CAM  109.71  3.000
 QZN  H16  CAN  CAM  109.75  3.000
 QZN  CAO  CAN  CAM  110.69  3.000
 QZN  H19  CAO  H18  104.74  3.000
 QZN  H19  CAO  CAR  108.45  3.000
 QZN  H18  CAO  CAR  108.43  3.000
 QZN  H19  CAO  CAN  110.24  3.000
 QZN  H18  CAO  CAN  109.97  3.000
 QZN  CAR  CAO  CAN  114.53  3.000
 QZN  NAV  CAR  NAP  122.64  3.000
 QZN  NAP  CAR  CAO  120.06  3.000
 QZN  NAV  CAR  CAO  117.30  3.000
 QZN  CAT  NAP  CAR  118.98  3.000
 QZN  CAU  CAT  CAG  119.19  3.000
 QZN  CAG  CAT  NAP  118.46  3.000
 QZN  CAU  CAT  NAP  122.34  3.000
 QZN  H20  CAG  CAQ  121.56  3.000
 QZN  H20  CAG  CAT  119.28  3.000
 QZN  CAQ  CAG  CAT  119.17  3.000
 QZN  CAE  CAQ  CL   118.68  3.000
 QZN  CL   CAQ  CAG  119.24  3.000
 QZN  CAE  CAQ  CAG  122.08  3.000
 QZN  H21  CAE  CAF  120.71  3.000
 QZN  H21  CAE  CAQ  120.53  3.000
 QZN  CAF  CAE  CAQ  118.76  3.000
 QZN  H22  CAF  CAU  119.86  3.000
 QZN  H22  CAF  CAE  119.79  3.000
 QZN  CAU  CAF  CAE  120.35  3.000
 QZN  CAS  CAU  CAF  120.77  3.000
 QZN  CAS  CAU  CAT  118.78  3.000
 QZN  CAF  CAU  CAT  120.45  3.000
 QZN  NAV  CAS  OAC  120.80  3.000
 QZN  NAV  CAS  CAU  114.02  3.000
 QZN  OAC  CAS  CAU  125.17  3.000
 QZN  NAB  NAV  CAS  118.89  3.000
 QZN  NAB  NAV  CAR  117.88  3.000
 QZN  CAS  NAV  CAR  123.23  3.000
 QZN  H24  NAB  H23  107.46  3.000
 QZN  H24  NAB  NAV  108.82  3.000
 QZN  H23  NAB  NAV  108.73  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
 QZN  CONST_01  CAE  CAF  CAU  CAT     0.00   0.0  0
 QZN  CONST_02  CAE  CAQ  CAG  CAT     0.00   0.0  0
 QZN  CONST_03  CAF  CAE  CAQ  CAG     0.00   0.0  0
 QZN  CONST_04  CAF  CAU  CAT  CAG     0.00   0.0  0
 QZN  CONST_05  CAU  CAF  CAE  CAQ     0.00   0.0  0
 QZN  CONST_06  CAU  CAT  CAG  CAQ     0.00   0.0  0
 QZN  CONST_07  CAU  CAS  NAV  CAR     0.00   0.0  0
 QZN  CONST_08  CAS  NAV  CAR  NAP     0.00   0.0  0
 QZN  CONST_09  NAV  CAR  NAP  CAT     0.00   0.0  0
 QZN  CONST_10  CL   CAQ  CAG  CAT   180.00   0.0  0
 QZN  CONST_11  CAF  CAE  CAQ  CL    180.00   0.0  0
 QZN  CONST_12  CAS  NAV  CAR  CAO   180.00   0.0  0
 QZN  CONST_13  CAT  NAP  CAR  CAO   180.00   0.0  0
 QZN  CONST_14  OAC  CAS  NAV  CAR   180.00   0.0  0
 QZN  CONST_15  NAB  NAV  CAR  NAP   180.00   0.0  0
 QZN  CONST_16  NAB  NAV  CAS  CAU   180.00   0.0  0
 QZN  CONST_17  H20  CAG  CAT  NAP     0.00   0.0  0
 QZN  CONST_18  H22  CAF  CAU  CAT   180.00   0.0  0
 QZN  CONST_19  H21  CAE  CAQ  CAG   180.00   0.0  0
 QZN  CONST_20  NAB  NAV  CAR  CAO     0.00   0.0  0
 QZN  CONST_21  NAB  NAV  CAS  OAC     0.00   0.0  0
 QZN  Var_01    NAV  CAR  CAO  CAN   179.73  30.0  1
 QZN  Var_02    H23  NAB  NAV  CAR   121.98  30.0  2
 QZN  Var_03    CAR  CAO  CAN  CAM   179.98  30.0  3
 QZN  Var_04    CAJ  CAI  CAH  CAA   180.00  30.0  3
 QZN  Var_05    CAK  CAJ  CAI  CAH   179.84  30.0  3
 QZN  Var_06    CAL  CAK  CAJ  CAI  -179.98  30.0  3
 QZN  Var_07    CAM  CAL  CAK  CAJ   179.40  30.0  3
 QZN  Var_08    CAN  CAM  CAL  CAK   179.97  30.0  3
 QZN  Var_09    CAO  CAN  CAM  CAL   178.73  30.0  1
 QZN  Var_10    H1   CAA  CAH  CAI  -179.86  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
 QZN  plan-1  CAO  0.020
 QZN  plan-1  CAR  0.020
 QZN  plan-1  NAP  0.020
 QZN  plan-1  CAT  0.020
 QZN  plan-1  CAG  0.020
 QZN  plan-1  CAQ  0.020
 QZN  plan-1  CL   0.020
 QZN  plan-1  CAE  0.020
 QZN  plan-1  CAF  0.020
 QZN  plan-1  CAU  0.020
 QZN  plan-1  CAS  0.020
 QZN  plan-1  OAC  0.020
 QZN  plan-1  NAV  0.020
 QZN  plan-1  NAB  0.020
 QZN  plan-1  H20  0.020
 QZN  plan-1  H21  0.020
 QZN  plan-1  H22  0.020

