# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 16:35:40 2020
#   Inital geometry file: a 132 line input string
#   Ligand name: 1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-piperazin-1-yl-3,4-dihydroquinazolin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(c(F)c1)c2cc(cc3N(C(=O)NCc23)c4c(Cl)cccc4Cl)N5CCNCC5
#
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
 DQO  DQO  1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-piperazin-1-yl-3,4-dihydroquinazolin-2(1H)-one  ligand  53  33  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DQO
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
 DQO  C1    C   CR66  0  -0.058   0.9329   0.1489  -0.8805
 DQO  C2    C   CR6   0   0.100   0.0043   0.0694  -1.9097
 DQO  C3    C   CR16  0  -0.423  -1.3478  -0.1240  -1.6457
 DQO  C4    C   CR6   0   0.412  -1.8108  -0.2623  -0.3337
 DQO  C5    C   CR16  0  -0.431  -0.8668  -0.1965   0.7008
 DQO  C6    C   CR66  0   0.427   0.4733   0.0167   0.4289
 DQO  N9    N   NT    0  -0.529  -3.1475  -0.4921  -0.0379
 DQO  C10   C   CR6   0  -0.234   0.4385   0.2573  -3.3143
 DQO  N11   N   NR6   0  -0.693   1.4083   0.0940   1.4748
 DQO  C12   C   CR6   0   0.660   2.7730  -0.0649   1.2801
 DQO  N13   N   NR16  0  -0.658   3.1604  -0.1417  -0.0081
 DQO  C14   C   C     0  -0.311   2.3912   0.4051  -1.1068
 DQO  O18   O   O     0  -0.497   3.5306  -0.1601   2.2299
 DQO  C19   C   CR6   0   0.406   0.9666   0.2343   2.8034
 DQO  C20   C   CR16  0  -0.237   0.8692   1.4963  -3.7832
 DQO  C21   C   CR16  0  -0.414   1.2703   1.6825  -5.0969
 DQO  C22   C   CR6   0   0.540   1.2358   0.5963  -5.9497
 DQO  C23   C   CR16  0  -0.556   0.8207  -0.6552  -5.5386
 DQO  C24   C   CR6   0   0.552   0.4295  -0.7926  -4.2207
 DQO  C28   C   CR6   0  -0.072   0.7791  -0.8698   3.6300
 DQO  C29   C   CR16  0  -0.226   0.3214  -0.7291   4.9293
 DQO  C30   C   CR16  0  -0.261   0.0406   0.5404   5.4108
 DQO  C31   C   CR16  0  -0.224   0.2128   1.6593   4.6111
 DQO  C32   C   CR6   0  -0.071   0.6764   1.4952   3.3163
 DQO  F36   F   F     0  -0.295   0.0345  -2.0008  -3.8036
 DQO  F37   F   F     0  -0.307   1.6177   0.7536  -7.2229
 DQO  CL38  CL  CL    0  -0.090   0.8993   2.8734   2.3065
 DQO  CL39  CL  CL    0  -0.091   1.1086  -2.4403   3.0044
 DQO  C40   C   CH2   0  -0.304  -4.0756  -0.6530  -1.1426
 DQO  C41   C   CH2   0  -0.299  -5.3756  -1.2712  -0.6603
 DQO  N42   N   NH1   0  -0.597  -5.9489  -0.4594   0.3937
 DQO  C43   C   CH2   0  -0.301  -5.0379  -0.3979   1.5184
 DQO  C44   C   CH2   0  -0.295  -3.7336   0.2394   1.0804
 DQO  HC3   H   HCR6  0   0.268  -2.0330  -0.1225  -2.4806
 DQO  HC5   H   HCR6  0   0.273  -1.1834  -0.3449   1.7227
 DQO  H13   H   HNR6  0   0.409   4.1586  -0.1929  -0.1419
 DQO  H141  H   H     0   0.254   2.5846   1.4792  -1.2204
 DQO  H142  H   H     0   0.267   2.7307  -0.0730  -2.0252
 DQO  H20   H   HCR6  0   0.280   0.8826   2.3375  -3.1022
 DQO  H21   H   HCR6  0   0.288   1.5980   2.6512  -5.4478
 DQO  H23   H   HCR6  0   0.305   0.8059  -1.4966  -6.2188
 DQO  H29   H   HCR6  0   0.291   0.1840  -1.5988   5.5560
 DQO  H30   H   HCR6  0   0.285  -0.3199   0.6594   6.4233
 DQO  H31   H   HCR6  0   0.292  -0.0079   2.6469   4.9904
 DQO  H401  H   HCH2  0   0.215  -4.2868   0.3081  -1.6352
 DQO  H402  H   HCH2  0   0.251  -3.6406  -1.3187  -1.8881
 DQO  H411  H   HCH2  0   0.241  -6.0693  -1.3221  -1.5011
 DQO  H412  H   HCH2  0   0.197  -5.1734  -2.3050  -0.3377
 DQO  H421  H   HNH1  0   0.357  -6.8326  -0.8541   0.6872
 DQO  H431  H   HCH2  0   0.240  -5.4741   0.2122   2.3112
 DQO  H432  H   HCH2  0   0.198  -4.8207  -1.3892   1.9467
 DQO  H441  H   HCH2  0   0.247  -3.0534   0.2456   1.9288
 DQO  H442  H   HCH2  0   0.220  -3.9150   1.2862   0.7979

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
 DQO  C1   C2    aromatic  1.388  0.020  1.388
 DQO  C1   C6    aromatic  1.394  0.020  1.394
 DQO  C1   C14   single    1.498  0.020  1.498
 DQO  C2   C3    aromatic  1.391  0.020  1.391
 DQO  C2   C10   single    1.482  0.020  1.482
 DQO  C3   C4    aromatic  1.398  0.020  1.398
 DQO  C3   HC3   single    0.930  0.020  1.080
 DQO  C4   C5    aromatic  1.402  0.020  1.402
 DQO  C4   N9    single    1.388  0.020  1.388
 DQO  C5   C6    aromatic  1.384  0.020  1.384
 DQO  C5   HC5   single    0.930  0.020  1.080
 DQO  C6   N11   single    1.405  0.020  1.405
 DQO  N9   C40   single    1.452  0.020  1.452
 DQO  N9   C44   single    1.459  0.020  1.459
 DQO  C10  C20   aromatic  1.393  0.020  1.393
 DQO  C10  C24   aromatic  1.387  0.020  1.387
 DQO  N11  C12   single    1.388  0.020  1.388
 DQO  N11  C19   single    1.407  0.020  1.407
 DQO  C12  N13   single    1.347  0.020  1.347
 DQO  C12  O18   double    1.219  0.020  1.219
 DQO  N13  C14   single    1.448  0.020  1.448
 DQO  N13  H13   single    0.890  0.020  1.040
 DQO  C14  H141  single    0.970  0.020  1.090
 DQO  C14  H142  single    0.970  0.020  1.090
 DQO  C19  C28   aromatic  1.392  0.020  1.392
 DQO  C19  C32   aromatic  1.392  0.020  1.392
 DQO  C20  C21   aromatic  1.386  0.020  1.386
 DQO  C20  H20   single    0.930  0.020  1.080
 DQO  C21  C22   aromatic  1.381  0.020  1.381
 DQO  C21  H21   single    0.930  0.020  1.080
 DQO  C22  C23   aromatic  1.381  0.020  1.381
 DQO  C22  F37   single    1.339  0.020  1.339
 DQO  C23  C24   aromatic  1.382  0.020  1.382
 DQO  C23  H23   single    0.930  0.020  1.080
 DQO  C24  F36   single    1.338  0.020  1.338
 DQO  C28  C29   aromatic  1.385  0.020  1.385
 DQO  C28  CL39  single    1.722  0.020  1.722
 DQO  C29  C30   aromatic  1.387  0.020  1.387
 DQO  C29  H29   single    0.930  0.020  1.080
 DQO  C30  C31   aromatic  1.386  0.020  1.386
 DQO  C30  H30   single    0.930  0.020  1.080
 DQO  C31  C32   aromatic  1.385  0.020  1.385
 DQO  C31  H31   single    0.930  0.020  1.080
 DQO  C32  CL38  single    1.723  0.020  1.723
 DQO  C40  C41   single    1.518  0.020  1.518
 DQO  C40  H401  single    0.970  0.020  1.090
 DQO  C40  H402  single    0.970  0.020  1.090
 DQO  C41  N42   single    1.449  0.020  1.449
 DQO  C41  H411  single    0.970  0.020  1.090
 DQO  C41  H412  single    0.970  0.020  1.090
 DQO  N42  C43   single    1.449  0.020  1.449
 DQO  N42  H421  single    0.890  0.020  1.040
 DQO  C43  C44   single    1.516  0.020  1.516
 DQO  C43  H431  single    0.970  0.020  1.090
 DQO  C43  H432  single    0.970  0.020  1.090
 DQO  C44  H441  single    0.970  0.020  1.090
 DQO  C44  H442  single    0.970  0.020  1.090

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
 DQO  C14   C1   C6    118.63  3.000
 DQO  C14   C1   C2    123.29  3.000
 DQO  C6    C1   C2    118.06  3.000
 DQO  C10   C2   C3    118.83  3.000
 DQO  C10   C2   C1    119.95  3.000
 DQO  C3    C2   C1    121.15  3.000
 DQO  HC3   C3   C4    121.02  3.000
 DQO  HC3   C3   C2    118.01  3.000
 DQO  C4    C3   C2    120.91  3.000
 DQO  N9    C4   C5    119.93  3.000
 DQO  N9    C4   C3    122.36  3.000
 DQO  C5    C4   C3    117.69  3.000
 DQO  HC5   C5   C6    119.40  3.000
 DQO  HC5   C5   C4    119.62  3.000
 DQO  C6    C5   C4    120.95  3.000
 DQO  N11   C6   C5    120.44  3.000
 DQO  N11   C6   C1    118.34  3.000
 DQO  C5    C6   C1    121.22  3.000
 DQO  C44   N9   C40   112.45  3.000
 DQO  C44   N9   C4    117.85  3.000
 DQO  C40   N9   C4    118.15  3.000
 DQO  C24   C10  C20   117.09  3.000
 DQO  C24   C10  C2    121.43  3.000
 DQO  C20   C10  C2    121.49  3.000
 DQO  C19   N11  C12   116.91  3.000
 DQO  C19   N11  C6    119.97  3.000
 DQO  C12   N11  C6    122.93  3.000
 DQO  O18   C12  N13   124.19  3.000
 DQO  O18   C12  N11   120.73  3.000
 DQO  N13   C12  N11   115.05  3.000
 DQO  H13   N13  C14   116.37  3.000
 DQO  H13   N13  C12   114.48  3.000
 DQO  C14   N13  C12   123.44  3.000
 DQO  H142  C14  H141  106.70  3.000
 DQO  H142  C14  N13   107.95  3.000
 DQO  H141  C14  N13   110.75  3.000
 DQO  H142  C14  C1    110.84  3.000
 DQO  H141  C14  C1    110.78  3.000
 DQO  N13   C14  C1    109.75  3.000
 DQO  C32   C19  C28   118.15  3.000
 DQO  C32   C19  N11   120.25  3.000
 DQO  C28   C19  N11   121.59  3.000
 DQO  H20   C20  C21   119.23  3.000
 DQO  H20   C20  C10   118.91  3.000
 DQO  C21   C20  C10   121.87  3.000
 DQO  H21   C21  C22   120.78  3.000
 DQO  H21   C21  C20   121.04  3.000
 DQO  C22   C21  C20   118.18  3.000
 DQO  F37   C22  C23   118.38  3.000
 DQO  F37   C22  C21   119.19  3.000
 DQO  C23   C22  C21   122.43  3.000
 DQO  H23   C23  C24   121.23  3.000
 DQO  H23   C23  C22   121.44  3.000
 DQO  C24   C23  C22   117.33  3.000
 DQO  F36   C24  C23   118.08  3.000
 DQO  F36   C24  C10   118.80  3.000
 DQO  C23   C24  C10   123.11  3.000
 DQO  CL39  C28  C29   119.78  3.000
 DQO  CL39  C28  C19   118.81  3.000
 DQO  C29   C28  C19   121.40  3.000
 DQO  H29   C29  C30   120.64  3.000
 DQO  H29   C29  C28   120.29  3.000
 DQO  C30   C29  C28   119.07  3.000
 DQO  H30   C30  C31   119.53  3.000
 DQO  H30   C30  C29   119.57  3.000
 DQO  C31   C30  C29   120.91  3.000
 DQO  H31   C31  C32   120.32  3.000
 DQO  H31   C31  C30   120.65  3.000
 DQO  C32   C31  C30   119.03  3.000
 DQO  CL38  C32  C31   119.76  3.000
 DQO  CL38  C32  C19   118.80  3.000
 DQO  C31   C32  C19   121.44  3.000
 DQO  H402  C40  H401  107.69  3.000
 DQO  H402  C40  C41   108.08  3.000
 DQO  H401  C40  C41   109.48  3.000
 DQO  H402  C40  N9    109.45  3.000
 DQO  H401  C40  N9    111.50  3.000
 DQO  C41   C40  N9    110.54  3.000
 DQO  H412  C41  H411  107.37  3.000
 DQO  H412  C41  N42   112.67  3.000
 DQO  H411  C41  N42   109.59  3.000
 DQO  H412  C41  C40   108.54  3.000
 DQO  H411  C41  C40   108.57  3.000
 DQO  N42   C41  C40   109.99  3.000
 DQO  H421  N42  C43   109.92  3.000
 DQO  H421  N42  C41   109.77  3.000
 DQO  C43   N42  C41   109.87  3.000
 DQO  H432  C43  H431  107.43  3.000
 DQO  H432  C43  C44   108.72  3.000
 DQO  H431  C43  C44   108.58  3.000
 DQO  H432  C43  N42   112.81  3.000
 DQO  H431  C43  N42   109.66  3.000
 DQO  C44   C43  N42   109.54  3.000
 DQO  H442  C44  H441  107.35  3.000
 DQO  H442  C44  C43   109.42  3.000
 DQO  H441  C44  C43   108.37  3.000
 DQO  H442  C44  N9    110.28  3.000
 DQO  H441  C44  N9    110.46  3.000
 DQO  C43   C44  N9    110.87  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
 DQO  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 DQO  CONST_04  C4    C5   C6   C1      0.00   0.0  0
 DQO  CONST_05  C5    C6   C1   C2      0.00   0.0  0
 DQO  CONST_06  C5    C4   C3   C2      0.00   0.0  0
 DQO  CONST_07  C21   C20  C10  C2    180.00   0.0  0
 DQO  CONST_08  C23   C24  C10  C2    180.00   0.0  0
 DQO  CONST_09  C6    C1   C2   C3      0.00   0.0  0
 DQO  CONST_12  C6    C5   C4   C3      0.00   0.0  0
 DQO  CONST_13  C10   C2   C3   C4    180.00   0.0  0
 DQO  CONST_14  C10   C2   C1   C6    180.00   0.0  0
 DQO  CONST_15  C22   C21  C20  C10     0.00   0.0  0
 DQO  CONST_16  C22   C23  C24  C10     0.00   0.0  0
 DQO  CONST_17  C30   C29  C28  C19     0.00   0.0  0
 DQO  CONST_18  C30   C31  C32  C19     0.00   0.0  0
 DQO  CONST_19  C23   C24  C10  C20     0.00   0.0  0
 DQO  CONST_20  C23   C22  C21  C20     0.00   0.0  0
 DQO  CONST_21  C24   C10  C20  C21     0.00   0.0  0
 DQO  CONST_22  C24   C23  C22  C21     0.00   0.0  0
 DQO  CONST_23  C31   C32  C19  C28     0.00   0.0  0
 DQO  CONST_24  C31   C30  C29  C28     0.00   0.0  0
 DQO  CONST_25  C32   C19  C28  C29     0.00   0.0  0
 DQO  CONST_26  C32   C31  C30  C29     0.00   0.0  0
 DQO  CONST_27  N9    C4   C3   C2    180.00   0.0  0
 DQO  CONST_28  N9    C4   C5   C6    180.00   0.0  0
 DQO  CONST_29  C14   C1   C2   C10     0.00   0.0  0
 DQO  CONST_30  C29   C28  C19  N11   180.00   0.0  0
 DQO  CONST_31  C31   C32  C19  N11   180.00   0.0  0
 DQO  CONST_32  N13   C12  N11  C6      0.00   0.0  0
 DQO  CONST_34  C19   N11  C12  N13   180.00   0.0  0
 DQO  CONST_35  F36   C24  C10  C2      0.00   0.0  0
 DQO  CONST_36  CL39  C28  C19  N11     0.00   0.0  0
 DQO  CONST_37  CL38  C32  C19  N11     0.00   0.0  0
 DQO  CONST_38  F36   C24  C10  C20   180.00   0.0  0
 DQO  CONST_39  F37   C22  C21  C20   180.00   0.0  0
 DQO  CONST_40  F36   C24  C23  C22   180.00   0.0  0
 DQO  CONST_41  F37   C22  C23  C24   180.00   0.0  0
 DQO  CONST_42  CL38  C32  C19  C28   180.00   0.0  0
 DQO  CONST_43  CL39  C28  C29  C30   180.00   0.0  0
 DQO  CONST_44  CL38  C32  C31  C30   180.00   0.0  0
 DQO  CONST_45  CL39  C28  C19  C32   180.00   0.0  0
 DQO  CONST_46  O18   C12  N11  C6    180.00   0.0  0
 DQO  CONST_48  C19   N11  C12  O18     0.00   0.0  0
 DQO  CONST_49  HC3   C3   C2   C1    180.00   0.0  0
 DQO  CONST_50  HC5   C5   C6   C1    180.00   0.0  0
 DQO  CONST_51  H20   C20  C10  C2      0.00   0.0  0
 DQO  CONST_52  H21   C21  C20  C10   180.00   0.0  0
 DQO  CONST_53  H23   C23  C24  C10   180.00   0.0  0
 DQO  CONST_54  H29   C29  C28  C19   180.00   0.0  0
 DQO  CONST_55  H31   C31  C32  C19   180.00   0.0  0
 DQO  CONST_56  H30   C30  C29  C28   180.00   0.0  0
 DQO  CONST_57  H13   N13  C12  N11   180.00   0.0  0
 DQO  Var_01    C40   N9   C4   C3      2.86  30.0  2
 DQO  Var_02    C41   C40  N9   C4    164.11  30.0  1
 DQO  Var_03    C43   C44  N9   C4   -163.70  30.0  1
 DQO  Var_04    C28   C19  N11  C6     93.66  30.0  2
 DQO  Var_05    N42   C41  C40  N9     56.74  30.0  1
 DQO  Var_06    N42   C43  C44  N9    -56.75  30.0  1
 DQO  Var_07    C43   N42  C41  C40   -61.24  30.0  1
 DQO  Var_08    C44   C43  N42  C41    61.07  30.0  1
 DQO  Var_09    H141  C14  C1   C2     82.84  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
 DQO  plan-1  C2    0.020
 DQO  plan-1  C10   0.020
 DQO  plan-1  C20   0.020
 DQO  plan-1  C21   0.020
 DQO  plan-1  C22   0.020
 DQO  plan-1  C23   0.020
 DQO  plan-1  C24   0.020
 DQO  plan-1  F36   0.020
 DQO  plan-1  F37   0.020
 DQO  plan-1  H20   0.020
 DQO  plan-1  H21   0.020
 DQO  plan-1  H23   0.020
 DQO  plan-2  N11   0.020
 DQO  plan-2  C19   0.020
 DQO  plan-2  C28   0.020
 DQO  plan-2  C29   0.020
 DQO  plan-2  C30   0.020
 DQO  plan-2  C31   0.020
 DQO  plan-2  C32   0.020
 DQO  plan-2  CL38  0.020
 DQO  plan-2  CL39  0.020
 DQO  plan-2  H29   0.020
 DQO  plan-2  H30   0.020
 DQO  plan-2  H31   0.020
 DQO  plan-3  C1    0.020
 DQO  plan-3  C2    0.020
 DQO  plan-3  C3    0.020
 DQO  plan-3  C4    0.020
 DQO  plan-3  C5    0.020
 DQO  plan-3  C6    0.020
 DQO  plan-3  N9    0.020
 DQO  plan-3  C10   0.020
 DQO  plan-3  N11   0.020
 DQO  plan-3  C12   0.020
 DQO  plan-3  N13   0.020
 DQO  plan-3  C14   0.020
 DQO  plan-3  O18   0.020
 DQO  plan-3  C19   0.020
 DQO  plan-3  HC3   0.020
 DQO  plan-3  HC5   0.020
 DQO  plan-3  H13   0.020

