# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 22:37:03 2020
#   Inital geometry file: a 106 line input string
#   Ligand name: 2-(4-morpholin-4-ylphenyl)-3~{H}-quinazolin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1NC(=Nc2ccccc12)c3ccc(cc3)N4CCOCC4
#
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
 97Z  97Z  2-(4-morpholin-4-ylphenyl)-3~{H}-quinazolin-4-one  ligand  40  23  .  2021-08-06  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_97Z
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
 97Z  CAS  C  CH2   0  -0.328  -4.8447   1.0963  -0.1552
 97Z  CAT  C  CH2   0  -0.190  -6.2941   0.9039   0.2501
 97Z  OAU  O  O2    0  -0.479  -6.8710  -0.2236  -0.3626
 97Z  CAV  C  CH2   0  -0.191  -6.1638  -1.3790   0.0192
 97Z  CAW  C  CH2   0  -0.322  -4.7100  -1.3175  -0.4051
 97Z  NAR  N  NT    0  -0.522  -4.0697  -0.1074   0.0955
 97Z  CAO  C  CR6   0   0.400  -2.6956  -0.0239   0.0772
 97Z  CAP  C  CR16  0  -0.331  -1.8882  -1.1695   0.2306
 97Z  CAQ  C  CR16  0  -0.259  -0.5149  -1.0825   0.2466
 97Z  CAN  C  CR16  0  -0.350  -2.0263   1.2039  -0.0738
 97Z  CAM  C  CR16  0  -0.282  -0.6469   1.2798  -0.0434
 97Z  CAL  C  CR6   0  -0.022   0.1435   0.1436   0.1188
 97Z  CAD  C  CR6   0   0.496   1.6078   0.1817   0.1376
 97Z  NAE  N  N     0  -0.482   2.2835  -0.8910  -0.1014
 97Z  CAF  C  CR66  0   0.266   3.6515  -0.8186  -0.0738
 97Z  CAK  C  CR16  0  -0.325   4.3931  -1.9833  -0.3251
 97Z  CAJ  C  CR16  0  -0.237   5.7698  -1.9447  -0.3139
 97Z  CAI  C  CR16  0  -0.263   6.4511  -0.7500  -0.0518
 97Z  CAH  C  CR16  0  -0.277   5.7392   0.4028   0.1965
 97Z  CAG  C  CR66  0  -0.110   4.3420   0.3768   0.1855
 97Z  CAB  C  CR6   0   0.535   3.5710   1.5823   0.4551
 97Z  OAA  O  O     0  -0.454   4.0353   2.6803   0.7053
 97Z  NAC  N  NR16  0  -0.732   2.2099   1.3773   0.4180
 97Z  H1   H  HCH2  0   0.232  -4.7834   1.3957  -1.2109
 97Z  H2   H  HCH2  0   0.261  -4.4541   1.9200   0.4427
 97Z  H3   H  HCH2  0   0.210  -6.3583   0.8177   1.3439
 97Z  H4   H  HCH2  0   0.247  -6.8682   1.7803  -0.0528
 97Z  H5   H  HCH2  0   0.210  -6.2207  -1.5182   1.1078
 97Z  H6   H  HCH2  0   0.247  -6.6406  -2.2369  -0.4562
 97Z  H7   H  HCH2  0   0.263  -4.2241  -2.2049  -0.0062
 97Z  H8   H  HCH2  0   0.234  -4.6335  -1.3663  -1.4998
 97Z  H9   H  HCR6  0   0.270  -2.3300  -2.1460   0.3633
 97Z  H10  H  HCR6  0   0.259   0.0659  -1.9857   0.3763
 97Z  H11  H  HCR6  0   0.277  -2.5740   2.1197  -0.2393
 97Z  H12  H  HCR6  0   0.256  -0.2051   2.2575  -0.1943
 97Z  H13  H  HCR6  0   0.264   3.8635  -2.9045  -0.5308
 97Z  H14  H  HCR6  0   0.268   6.3313  -2.8485  -0.5119
 97Z  H15  H  HCR6  0   0.265   7.5324  -0.7338  -0.0467
 97Z  H16  H  HCR6  0   0.267   6.2550   1.3313   0.4033
 97Z  H17  H  HNR6  0   0.429   1.6365   2.1770   0.6516

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
 97Z  OAU  CAV  single    1.407  0.020  1.407
 97Z  OAU  CAT  single    1.407  0.020  1.407
 97Z  CAV  CAW  single    1.516  0.020  1.516
 97Z  CAT  CAS  single    1.517  0.020  1.517
 97Z  CAW  NAR  single    1.458  0.020  1.458
 97Z  CAS  NAR  single    1.453  0.020  1.453
 97Z  NAR  CAO  single    1.377  0.020  1.377
 97Z  CAO  CAP  aromatic  1.410  0.020  1.410
 97Z  CAO  CAN  aromatic  1.407  0.020  1.407
 97Z  CAP  CAQ  aromatic  1.376  0.020  1.376
 97Z  CAN  CAM  aromatic  1.382  0.020  1.382
 97Z  CAQ  CAL  aromatic  1.398  0.020  1.398
 97Z  CAM  CAL  aromatic  1.394  0.020  1.394
 97Z  CAL  CAD  single    1.465  0.020  1.465
 97Z  CAD  NAE  double    1.290  0.020  1.290
 97Z  CAD  NAC  single    1.368  0.020  1.368
 97Z  NAE  CAF  single    1.370  0.020  1.370
 97Z  NAC  CAB  single    1.377  0.020  1.377
 97Z  CAF  CAK  aromatic  1.403  0.020  1.403
 97Z  CAF  CAG  aromatic  1.405  0.020  1.405
 97Z  CAK  CAJ  aromatic  1.377  0.020  1.377
 97Z  CAB  CAG  single    1.456  0.020  1.456
 97Z  CAB  OAA  double    1.218  0.020  1.218
 97Z  CAG  CAH  aromatic  1.398  0.020  1.398
 97Z  CAJ  CAI  aromatic  1.400  0.020  1.400
 97Z  CAH  CAI  aromatic  1.377  0.020  1.377
 97Z  CAS  H1   single    0.970  0.020  1.090
 97Z  CAS  H2   single    0.970  0.020  1.090
 97Z  CAT  H3   single    0.970  0.020  1.090
 97Z  CAT  H4   single    0.970  0.020  1.090
 97Z  CAV  H5   single    0.970  0.020  1.090
 97Z  CAV  H6   single    0.970  0.020  1.090
 97Z  CAW  H7   single    0.970  0.020  1.090
 97Z  CAW  H8   single    0.970  0.020  1.090
 97Z  CAP  H9   single    0.930  0.020  1.080
 97Z  CAQ  H10  single    0.930  0.020  1.080
 97Z  CAN  H11  single    0.930  0.020  1.080
 97Z  CAM  H12  single    0.930  0.020  1.080
 97Z  CAK  H13  single    0.930  0.020  1.080
 97Z  CAJ  H14  single    0.930  0.020  1.080
 97Z  CAI  H15  single    0.930  0.020  1.080
 97Z  CAH  H16  single    0.930  0.020  1.080
 97Z  NAC  H17  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
 97Z  H2   CAS  H1   107.52  3.000
 97Z  H2   CAS  NAR  109.88  3.000
 97Z  H1   CAS  NAR  111.19  3.000
 97Z  H2   CAS  CAT  106.96  3.000
 97Z  H1   CAS  CAT  110.15  3.000
 97Z  NAR  CAS  CAT  111.00  3.000
 97Z  H4   CAT  H3   107.98  3.000
 97Z  H4   CAT  OAU  107.89  3.000
 97Z  H3   CAT  OAU  110.27  3.000
 97Z  H4   CAT  CAS  109.08  3.000
 97Z  H3   CAT  CAS  109.37  3.000
 97Z  OAU  CAT  CAS  112.15  3.000
 97Z  CAV  OAU  CAT  109.49  3.000
 97Z  H6   CAV  H5   108.03  3.000
 97Z  H6   CAV  CAW  109.22  3.000
 97Z  H5   CAV  CAW  109.40  3.000
 97Z  H6   CAV  OAU  107.93  3.000
 97Z  H5   CAV  OAU  110.28  3.000
 97Z  CAW  CAV  OAU  111.89  3.000
 97Z  H8   CAW  H7   107.35  3.000
 97Z  H8   CAW  NAR  110.39  3.000
 97Z  H7   CAW  NAR  110.80  3.000
 97Z  H8   CAW  CAV  110.12  3.000
 97Z  H7   CAW  CAV  107.03  3.000
 97Z  NAR  CAW  CAV  111.03  3.000
 97Z  CAO  NAR  CAW  118.96  3.000
 97Z  CAO  NAR  CAS  118.67  3.000
 97Z  CAW  NAR  CAS  113.21  3.000
 97Z  CAN  CAO  CAP  116.64  3.000
 97Z  CAN  CAO  NAR  121.96  3.000
 97Z  CAP  CAO  NAR  121.39  3.000
 97Z  H9   CAP  CAQ  117.65  3.000
 97Z  H9   CAP  CAO  120.91  3.000
 97Z  CAQ  CAP  CAO  121.43  3.000
 97Z  H10  CAQ  CAL  119.38  3.000
 97Z  H10  CAQ  CAP  118.98  3.000
 97Z  CAL  CAQ  CAP  121.64  3.000
 97Z  H11  CAN  CAM  117.59  3.000
 97Z  H11  CAN  CAO  121.02  3.000
 97Z  CAM  CAN  CAO  121.37  3.000
 97Z  H12  CAM  CAL  121.38  3.000
 97Z  H12  CAM  CAN  116.97  3.000
 97Z  CAL  CAM  CAN  121.60  3.000
 97Z  CAD  CAL  CAM  123.17  3.000
 97Z  CAD  CAL  CAQ  119.51  3.000
 97Z  CAM  CAL  CAQ  117.30  3.000
 97Z  NAC  CAD  NAE  122.30  3.000
 97Z  NAC  CAD  CAL  117.74  3.000
 97Z  NAE  CAD  CAL  119.96  3.000
 97Z  CAF  NAE  CAD  118.37  3.000
 97Z  CAG  CAF  CAK  118.66  3.000
 97Z  CAG  CAF  NAE  122.64  3.000
 97Z  CAK  CAF  NAE  118.69  3.000
 97Z  H13  CAK  CAJ  120.97  3.000
 97Z  H13  CAK  CAF  118.80  3.000
 97Z  CAJ  CAK  CAF  120.23  3.000
 97Z  H14  CAJ  CAI  119.63  3.000
 97Z  H14  CAJ  CAK  119.58  3.000
 97Z  CAI  CAJ  CAK  120.79  3.000
 97Z  H15  CAI  CAH  120.22  3.000
 97Z  H15  CAI  CAJ  120.01  3.000
 97Z  CAH  CAI  CAJ  119.76  3.000
 97Z  H16  CAH  CAG  119.61  3.000
 97Z  H16  CAH  CAI  120.41  3.000
 97Z  CAG  CAH  CAI  119.98  3.000
 97Z  CAB  CAG  CAH  120.83  3.000
 97Z  CAH  CAG  CAF  120.58  3.000
 97Z  CAB  CAG  CAF  118.59  3.000
 97Z  NAC  CAB  OAA  121.10  3.000
 97Z  OAA  CAB  CAG  125.63  3.000
 97Z  NAC  CAB  CAG  113.27  3.000
 97Z  H17  NAC  CAB  115.88  3.000
 97Z  H17  NAC  CAD  119.27  3.000
 97Z  CAB  NAC  CAD  124.81  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
 97Z  CONST_01  CAL  CAQ  CAP  CAO     0.00   0.0  0
 97Z  CONST_02  CAL  CAM  CAN  CAO     0.00   0.0  0
 97Z  CONST_03  CAM  CAN  CAO  CAP     0.00   0.0  0
 97Z  CONST_04  CAM  CAL  CAQ  CAP     0.00   0.0  0
 97Z  CONST_05  CAN  CAO  CAP  CAQ     0.00   0.0  0
 97Z  CONST_06  CAN  CAM  CAL  CAQ     0.00   0.0  0
 97Z  CONST_07  CAI  CAJ  CAK  CAF     0.00   0.0  0
 97Z  CONST_08  CAI  CAH  CAG  CAF     0.00   0.0  0
 97Z  CONST_09  CAH  CAG  CAF  CAK     0.00   0.0  0
 97Z  CONST_10  CAH  CAI  CAJ  CAK     0.00   0.0  0
 97Z  CONST_11  CAG  CAF  CAK  CAJ     0.00   0.0  0
 97Z  CONST_12  CAG  CAH  CAI  CAJ     0.00   0.0  0
 97Z  CONST_13  CAQ  CAP  CAO  NAR   180.00   0.0  0
 97Z  CONST_14  CAM  CAN  CAO  NAR   180.00   0.0  0
 97Z  CONST_15  CAD  CAL  CAQ  CAP   180.00   0.0  0
 97Z  CONST_16  CAD  CAL  CAM  CAN   180.00   0.0  0
 97Z  CONST_17  CAF  NAE  CAD  CAL   180.00   0.0  0
 97Z  CONST_18  CAB  NAC  CAD  CAL   180.00   0.0  0
 97Z  CONST_19  CAG  CAB  NAC  CAD     0.00   0.0  0
 97Z  CONST_20  CAB  NAC  CAD  NAE     0.00   0.0  0
 97Z  CONST_21  NAC  CAD  NAE  CAF     0.00   0.0  0
 97Z  CONST_22  OAA  CAB  NAC  CAD   180.00   0.0  0
 97Z  CONST_23  H9   CAP  CAO  NAR     0.00   0.0  0
 97Z  CONST_24  H11  CAN  CAO  NAR     0.00   0.0  0
 97Z  CONST_25  H10  CAQ  CAP  CAO   180.00   0.0  0
 97Z  CONST_26  H12  CAM  CAN  CAO   180.00   0.0  0
 97Z  CONST_27  H13  CAK  CAF  NAE     0.00   0.0  0
 97Z  CONST_28  H14  CAJ  CAK  CAF   180.00   0.0  0
 97Z  CONST_29  H16  CAH  CAG  CAF   180.00   0.0  0
 97Z  CONST_30  H15  CAI  CAJ  CAK   180.00   0.0  0
 97Z  CONST_31  H17  NAC  CAD  CAL     0.00   0.0  0
 97Z  Var_01    CAV  CAW  NAR  CAS   -48.27  30.0  1
 97Z  Var_02    CAP  CAO  NAR  CAS  -176.03  30.0  2
 97Z  Var_03    CAW  CAV  OAU  CAT   -60.68  30.0  1
 97Z  Var_04    CAW  NAR  CAS  CAT    47.98  30.0  1
 97Z  Var_05    NAR  CAW  CAV  OAU    54.63  30.0  1
 97Z  Var_06    NAR  CAS  CAT  OAU   -54.26  30.0  1
 97Z  Var_07    NAE  CAD  CAL  CAQ    19.23  30.0  2
 97Z  Var_08    H3   CAT  OAU  CAV   -61.60  30.0  1

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
 97Z  plan-1  NAR  0.020
 97Z  plan-1  CAO  0.020
 97Z  plan-1  CAP  0.020
 97Z  plan-1  CAQ  0.020
 97Z  plan-1  CAN  0.020
 97Z  plan-1  CAM  0.020
 97Z  plan-1  CAL  0.020
 97Z  plan-1  CAD  0.020
 97Z  plan-1  H9   0.020
 97Z  plan-1  H10  0.020
 97Z  plan-1  H11  0.020
 97Z  plan-1  H12  0.020
 97Z  plan-2  CAL  0.020
 97Z  plan-2  CAD  0.020
 97Z  plan-2  NAE  0.020
 97Z  plan-2  CAF  0.020
 97Z  plan-2  CAK  0.020
 97Z  plan-2  CAJ  0.020
 97Z  plan-2  CAI  0.020
 97Z  plan-2  CAH  0.020
 97Z  plan-2  CAG  0.020
 97Z  plan-2  CAB  0.020
 97Z  plan-2  OAA  0.020
 97Z  plan-2  NAC  0.020
 97Z  plan-2  H13  0.020
 97Z  plan-2  H14  0.020
 97Z  plan-2  H15  0.020
 97Z  plan-2  H16  0.020
 97Z  plan-2  H17  0.020

