# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 14:45:50 2020
#   Inital geometry file: a 140 line input string
#   Ligand name: 3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-1,4-dihydroquinazolin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2ncnc(N3CCC(CC3)CN4Cc5ccccc5NC4=O)c2cc1OC
#
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
 K56  K56  3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-1,4-dihydroquinazolin-2-one  ligand  59  32  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_K56
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
 K56  O3   O  O     0  -0.519  -2.5718  -2.5661  -0.4646
 K56  C18  C  CR6   0   0.677  -3.4157  -1.7284  -0.1777
 K56  N5   N  NR16  0  -0.768  -4.3072  -1.9581   0.8470
 K56  C20  C  CR66  0   0.359  -5.5033  -1.2677   0.9886
 K56  C22  C  CR16  0  -0.322  -6.5762  -1.8029   1.6944
 K56  C24  C  CR16  0  -0.263  -7.7532  -1.0770   1.8012
 K56  C23  C  CR16  0  -0.265  -7.8706   0.1687   1.1974
 K56  C21  C  CR16  0  -0.313  -6.7930   0.6929   0.4945
 K56  C19  C  CR66  0   0.025  -5.6039  -0.0126   0.3973
 K56  C17  C  C     0  -0.307  -4.3784   0.5263  -0.2703
 K56  N4   N  NR6   0  -0.493  -3.5704  -0.5471  -0.8258
 K56  C16  C  CH2   0  -0.285  -2.6780  -0.1866  -1.9092
 K56  C14  C  CH1   0  -0.267  -1.5679   0.7882  -1.5186
 K56  C11  C  CH2   0  -0.422  -0.7129   1.1009  -2.7444
 K56  C7   C  CH2   0  -0.297   0.4591   2.0173  -2.4190
 K56  C12  C  CH2   0  -0.423  -0.6896   0.2761  -0.3807
 K56  C8   C  CH2   0  -0.340   0.4624   1.2339  -0.1330
 K56  N1   N  NT    0  -0.488   1.2471   1.4252  -1.3508
 K56  C2   C  CR6   0   0.504   2.5837   1.6896  -1.2771
 K56  N2   N  N     0  -0.469   3.0676   2.7148  -1.9543
 K56  C9   C  CR16  0   0.029   4.3671   3.0007  -1.8132
 K56  N3   N  N     0  -0.458   5.2361   2.3998  -1.0488
 K56  C3   C  CR66  0   0.239   4.7899   1.2929  -0.4029
 K56  C1   C  CR66  0  -0.012   3.4616   0.8495  -0.5230
 K56  C5   C  CR16  0  -0.467   5.7015   0.5451   0.3753
 K56  C10  C  CR6   0   0.341   5.3158  -0.6314   0.9627
 K56  O2   O  O2    0  -0.452   6.0945  -1.4082   1.7185
 K56  C15  C  CH3   0  -0.441   7.4233  -0.9867   1.9666
 K56  C6   C  CR6   0   0.336   3.9892  -1.1317   0.7582
 K56  C4   C  CR16  0  -0.460   3.0945  -0.4001   0.0277
 K56  O1   O  O2    0  -0.457   3.7463  -2.3255   1.3174
 K56  C13  C  CH3   0  -0.445   2.4532  -2.8778   1.1694
 K56  H1   H  HNR6  0   0.406  -4.2435  -2.8758   1.2610
 K56  H2   H  HCR6  0   0.267  -6.4900  -2.7808   2.1528
 K56  H3   H  HCR6  0   0.259  -8.5852  -1.4941   2.3532
 K56  H4   H  HCR6  0   0.255  -8.7934   0.7281   1.2716
 K56  H5   H  HCR6  0   0.254  -6.8751   1.6658   0.0245
 K56  H6   H  H     0   0.266  -4.6525   1.1958  -1.0869
 K56  H7   H  H     0   0.256  -3.7949   1.1243   0.4429
 K56  H8   H  HCH2  0   0.256  -2.2426  -1.0974  -2.3173
 K56  H9   H  HCH2  0   0.251  -3.2836   0.2658  -2.7009
 K56  H10  H  HCH1  0   0.233  -2.0243   1.7308  -1.1864
 K56  H11  H  HCH2  0   0.225  -0.3243   0.1695  -3.1695
 K56  H12  H  HCH2  0   0.241  -1.3229   1.5746  -3.5178
 K56  H13  H  HCH2  0   0.257   1.0843   2.1472  -3.2996
 K56  H14  H  HCH2  0   0.220   0.0948   3.0122  -2.1299
 K56  H15  H  HCH2  0   0.240  -1.2684   0.1825   0.5411
 K56  H16  H  HCH2  0   0.226  -0.3012  -0.7191  -0.6203
 K56  H17  H  HCH2  0   0.246   0.0651   2.2087   0.1828
 K56  H18  H  HCH2  0   0.273   1.0927   0.8825   0.6798
 K56  H19  H  HCR6  0   0.245   4.7231   3.8519  -2.3854
 K56  H20  H  HCR6  0   0.286   6.7092   0.9256   0.4732
 K56  H21  H  HCH3  0   0.266   7.8658  -1.7351   2.6184
 K56  H22  H  HCH3  0   0.235   8.0072  -0.9278   1.0449
 K56  H23  H  HCH3  0   0.235   7.4515  -0.0163   2.4679
 K56  H24  H  HCR6  0   0.295   2.1080  -0.7932  -0.1724
 K56  H25  H  HCH3  0   0.229   1.6849  -2.2325   1.6046
 K56  H26  H  HCH3  0   0.233   2.2071  -3.0637   0.1206
 K56  H27  H  HCH3  0   0.267   2.4594  -3.8251   1.7021

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
 K56  C15  O2   single    1.416  0.020  1.416
 K56  O2   C10  single    1.335  0.020  1.335
 K56  C10  C5   aromatic  1.370  0.020  1.370
 K56  C10  C6   aromatic  1.433  0.020  1.433
 K56  C5   C3   aromatic  1.413  0.020  1.413
 K56  O1   C6   single    1.340  0.020  1.340
 K56  O1   C13  single    1.414  0.020  1.414
 K56  C6   C4   aromatic  1.367  0.020  1.367
 K56  C3   N3   aromatic  1.357  0.020  1.357
 K56  C3   C1   aromatic  1.405  0.020  1.405
 K56  N3   C9   aromatic  1.304  0.020  1.304
 K56  C4   C1   aromatic  1.414  0.020  1.414
 K56  C1   C2   aromatic  1.430  0.020  1.430
 K56  C9   N2   aromatic  1.338  0.020  1.338
 K56  C2   N2   aromatic  1.320  0.020  1.320
 K56  C2   N1   single    1.364  0.020  1.364
 K56  N1   C8   single    1.461  0.020  1.461
 K56  N1   C7   single    1.453  0.020  1.453
 K56  C8   C12  single    1.519  0.020  1.519
 K56  C7   C11  single    1.523  0.020  1.523
 K56  C12  C14  single    1.526  0.020  1.526
 K56  C11  C14  single    1.527  0.020  1.527
 K56  C21  C23  aromatic  1.389  0.020  1.389
 K56  C21  C19  aromatic  1.386  0.020  1.386
 K56  C14  C16  single    1.528  0.020  1.528
 K56  C17  C19  single    1.496  0.020  1.496
 K56  C17  N4   single    1.454  0.020  1.454
 K56  C23  C24  aromatic  1.389  0.020  1.389
 K56  C16  N4   single    1.449  0.020  1.449
 K56  C19  C20  aromatic  1.391  0.020  1.391
 K56  N4   C18  single    1.356  0.020  1.356
 K56  C24  C22  aromatic  1.387  0.020  1.387
 K56  C20  C22  aromatic  1.391  0.020  1.391
 K56  C20  N5   single    1.388  0.020  1.388
 K56  C18  N5   single    1.378  0.020  1.378
 K56  C18  O3   double    1.223  0.020  1.223
 K56  N5   H1   single    0.890  0.020  1.040
 K56  C22  H2   single    0.930  0.020  1.080
 K56  C24  H3   single    0.930  0.020  1.080
 K56  C23  H4   single    0.930  0.020  1.080
 K56  C21  H5   single    0.930  0.020  1.080
 K56  C17  H6   single    0.970  0.020  1.090
 K56  C17  H7   single    0.970  0.020  1.090
 K56  C16  H8   single    0.970  0.020  1.090
 K56  C16  H9   single    0.970  0.020  1.090
 K56  C14  H10  single    0.970  0.020  1.090
 K56  C11  H11  single    0.970  0.020  1.090
 K56  C11  H12  single    0.970  0.020  1.090
 K56  C7   H13  single    0.970  0.020  1.090
 K56  C7   H14  single    0.970  0.020  1.090
 K56  C12  H15  single    0.970  0.020  1.090
 K56  C12  H16  single    0.970  0.020  1.090
 K56  C8   H17  single    0.970  0.020  1.090
 K56  C8   H18  single    0.970  0.020  1.090
 K56  C9   H19  single    0.930  0.020  1.080
 K56  C5   H20  single    0.930  0.020  1.080
 K56  C15  H21  single    0.970  0.020  1.090
 K56  C15  H22  single    0.970  0.020  1.090
 K56  C15  H23  single    0.970  0.020  1.090
 K56  C4   H24  single    0.930  0.020  1.080
 K56  C13  H25  single    0.970  0.020  1.090
 K56  C13  H26  single    0.970  0.020  1.090
 K56  C13  H27  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
 K56  N4   C18  N5   115.27  3.000
 K56  N5   C18  O3   120.45  3.000
 K56  N4   C18  O3   124.27  3.000
 K56  H1   N5   C20  117.71  3.000
 K56  H1   N5   C18  114.60  3.000
 K56  C20  N5   C18  123.40  3.000
 K56  C19  C20  C22  120.46  3.000
 K56  C22  C20  N5   121.65  3.000
 K56  C19  C20  N5   117.88  3.000
 K56  H2   C22  C24  120.49  3.000
 K56  H2   C22  C20  120.03  3.000
 K56  C24  C22  C20  119.48  3.000
 K56  H3   C24  C23  120.15  3.000
 K56  H3   C24  C22  119.34  3.000
 K56  C23  C24  C22  120.50  3.000
 K56  H4   C23  C21  120.08  3.000
 K56  H4   C23  C24  120.40  3.000
 K56  C21  C23  C24  119.52  3.000
 K56  H5   C21  C19  119.45  3.000
 K56  H5   C21  C23  119.96  3.000
 K56  C19  C21  C23  120.59  3.000
 K56  C17  C19  C21  123.41  3.000
 K56  C17  C19  C20  117.10  3.000
 K56  C21  C19  C20  119.44  3.000
 K56  H7   C17  H6   106.58  3.000
 K56  H7   C17  N4   110.78  3.000
 K56  H6   C17  N4   107.86  3.000
 K56  H7   C17  C19  109.97  3.000
 K56  H6   C17  C19  110.45  3.000
 K56  N4   C17  C19  111.09  3.000
 K56  C16  N4   C17  116.38  3.000
 K56  C16  N4   C18  120.24  3.000
 K56  C17  N4   C18  121.59  3.000
 K56  H9   C16  H8   107.21  3.000
 K56  H9   C16  C14  108.85  3.000
 K56  H8   C16  C14  109.81  3.000
 K56  H9   C16  N4   107.63  3.000
 K56  H8   C16  N4   108.56  3.000
 K56  C14  C16  N4   114.52  3.000
 K56  H10  C14  C12  107.55  3.000
 K56  H10  C14  C11  107.44  3.000
 K56  C12  C14  C11  110.19  3.000
 K56  H10  C14  C16  108.83  3.000
 K56  C11  C14  C16  109.41  3.000
 K56  C12  C14  C16  113.24  3.000
 K56  H12  C11  H11  106.98  3.000
 K56  H12  C11  C7   108.65  3.000
 K56  H11  C11  C7   108.76  3.000
 K56  H12  C11  C14  110.14  3.000
 K56  H11  C11  C14  109.64  3.000
 K56  C7   C11  C14  112.50  3.000
 K56  H14  C7   H13  107.19  3.000
 K56  H14  C7   N1   110.82  3.000
 K56  H13  C7   N1   109.39  3.000
 K56  H14  C7   C11  110.25  3.000
 K56  H13  C7   C11  109.95  3.000
 K56  N1   C7   C11  109.22  3.000
 K56  H16  C12  H15  107.15  3.000
 K56  H16  C12  C8   109.87  3.000
 K56  H15  C12  C8   108.56  3.000
 K56  H16  C12  C14  110.24  3.000
 K56  H15  C12  C14  110.68  3.000
 K56  C8   C12  C14  110.28  3.000
 K56  H18  C8   H17  106.35  3.000
 K56  H18  C8   N1   110.74  3.000
 K56  H17  C8   N1   108.51  3.000
 K56  H18  C8   C12  110.98  3.000
 K56  H17  C8   C12  109.40  3.000
 K56  N1   C8   C12  110.74  3.000
 K56  C2   N1   C8   120.42  3.000
 K56  C8   N1   C7   112.00  3.000
 K56  C2   N1   C7   119.46  3.000
 K56  C1   C2   N2   120.10  3.000
 K56  N2   C2   N1   118.80  3.000
 K56  C1   C2   N1   121.06  3.000
 K56  C9   N2   C2   117.89  3.000
 K56  H19  C9   N3   116.86  3.000
 K56  H19  C9   N2   115.49  3.000
 K56  N3   C9   N2   127.63  3.000
 K56  C3   N3   C9   115.83  3.000
 K56  C5   C3   C1   119.34  3.000
 K56  C1   C3   N3   121.83  3.000
 K56  C5   C3   N3   118.80  3.000
 K56  C4   C1   C3   119.39  3.000
 K56  C4   C1   C2   124.41  3.000
 K56  C3   C1   C2   116.10  3.000
 K56  H20  C5   C10  121.69  3.000
 K56  H20  C5   C3   117.70  3.000
 K56  C10  C5   C3   120.59  3.000
 K56  C6   C10  O2   114.70  3.000
 K56  C6   C10  C5   119.95  3.000
 K56  O2   C10  C5   125.33  3.000
 K56  C15  O2   C10  118.26  3.000
 K56  H23  C15  H22  108.98  3.000
 K56  H23  C15  H21  109.03  3.000
 K56  H22  C15  H21  108.99  3.000
 K56  H23  C15  O2   111.65  3.000
 K56  H22  C15  O2   111.70  3.000
 K56  H21  C15  O2   106.40  3.000
 K56  O1   C6   C4   125.51  3.000
 K56  C4   C6   C10  119.69  3.000
 K56  O1   C6   C10  114.79  3.000
 K56  H24  C4   C6   120.11  3.000
 K56  H24  C4   C1   119.10  3.000
 K56  C6   C4   C1   120.74  3.000
 K56  C13  O1   C6   118.03  3.000
 K56  H27  C13  H26  108.87  3.000
 K56  H27  C13  H25  108.86  3.000
 K56  H26  C13  H25  108.90  3.000
 K56  H27  C13  O1   106.50  3.000
 K56  H26  C13  O1   111.89  3.000
 K56  H25  C13  O1   111.74  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
 K56  CONST_01  C23  C21  C19  C20     0.00   0.0  0
 K56  CONST_02  C23  C24  C22  C20     0.00   0.0  0
 K56  CONST_03  C21  C23  C24  C22     0.00   0.0  0
 K56  CONST_04  C21  C19  C20  C22     0.00   0.0  0
 K56  CONST_05  C19  C21  C23  C24     0.00   0.0  0
 K56  CONST_06  C19  C20  C22  C24     0.00   0.0  0
 K56  CONST_07  C5   C3   C1   C2    180.00   0.0  0
 K56  CONST_08  N3   C3   C1   C2      0.00   0.0  0
 K56  CONST_09  C6   C4   C1   C2    180.00   0.0  0
 K56  CONST_10  N3   C9   N2   C2      0.00   0.0  0
 K56  CONST_11  C3   N3   C9   N2      0.00   0.0  0
 K56  CONST_12  C3   C1   C2   N2      0.00   0.0  0
 K56  CONST_13  C4   C1   C2   N2    180.00   0.0  0
 K56  CONST_14  C5   C3   N3   C9    180.00   0.0  0
 K56  CONST_15  C1   C3   N3   C9      0.00   0.0  0
 K56  CONST_16  C1   C2   N2   C9      0.00   0.0  0
 K56  CONST_17  C10  C5   C3   N3    180.00   0.0  0
 K56  CONST_18  C4   C1   C3   N3    180.00   0.0  0
 K56  CONST_19  C6   C10  C5   C3      0.00   0.0  0
 K56  CONST_20  C6   C4   C1   C3      0.00   0.0  0
 K56  CONST_21  C10  C5   C3   C1      0.00   0.0  0
 K56  CONST_22  C10  C6   C4   C1      0.00   0.0  0
 K56  CONST_23  C4   C6   C10  C5      0.00   0.0  0
 K56  CONST_24  C4   C1   C3   C5      0.00   0.0  0
 K56  CONST_25  C3   C1   C2   N1    180.00   0.0  0
 K56  CONST_26  C4   C1   C2   N1      0.00   0.0  0
 K56  CONST_27  C9   N2   C2   N1    180.00   0.0  0
 K56  CONST_28  C17  N4   C18  N5      0.00   0.0  0
 K56  CONST_30  O2   C10  C5   C3    180.00   0.0  0
 K56  CONST_31  O1   C6   C4   C1    180.00   0.0  0
 K56  CONST_32  O1   C6   C10  C5    180.00   0.0  0
 K56  CONST_33  C4   C6   C10  O2    180.00   0.0  0
 K56  CONST_34  C17  N4   C18  O3    180.00   0.0  0
 K56  CONST_36  C16  N4   C18  N5    180.00   0.0  0
 K56  CONST_37  H2   C22  C20  N5      0.00   0.0  0
 K56  CONST_38  H5   C21  C19  C20   180.00   0.0  0
 K56  CONST_39  H3   C24  C22  C20   180.00   0.0  0
 K56  CONST_40  H4   C23  C24  C22   180.00   0.0  0
 K56  CONST_41  H24  C4   C1   C2      0.00   0.0  0
 K56  CONST_42  H19  C9   N2   C2    180.00   0.0  0
 K56  CONST_43  H20  C5   C3   N3      0.00   0.0  0
 K56  CONST_44  H1   N5   C18  N4    180.00   0.0  0
 K56  CONST_45  C16  N4   C18  O3      0.00   0.0  0
 K56  Var_01    N1   C8   C12  C14   -56.90  30.0  1
 K56  Var_02    N1   C7   C11  C14    55.37  30.0  1
 K56  Var_03    C2   N1   C7   C11   151.15  30.0  1
 K56  Var_04    C1   C2   N1   C7   -161.16  30.0  3
 K56  Var_05    C12  C8   N1   C7     62.02  30.0  1
 K56  Var_06    C14  C16  N4   C18  -100.37  30.0  2
 K56  Var_07    H6   C17  N4   C18  -159.66  30.0  1
 K56  Var_08    C6   C10  O2   C15   179.85  30.0  2
 K56  Var_09    H21  C15  O2   C10   178.24  30.0  3
 K56  Var_10    H25  C13  O1   C6    -60.30  30.0  3

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
 K56  chir_01  C14  C12  C11  C16  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
 K56  plan-1  N1   0.020
 K56  plan-1  C2   0.020
 K56  plan-1  N2   0.020
 K56  plan-1  C9   0.020
 K56  plan-1  N3   0.020
 K56  plan-1  C3   0.020
 K56  plan-1  C1   0.020
 K56  plan-1  C5   0.020
 K56  plan-1  C10  0.020
 K56  plan-1  O2   0.020
 K56  plan-1  C6   0.020
 K56  plan-1  C4   0.020
 K56  plan-1  O1   0.020
 K56  plan-1  H19  0.020
 K56  plan-1  H20  0.020
 K56  plan-1  H24  0.020
 K56  plan-2  O3   0.020
 K56  plan-2  C18  0.020
 K56  plan-2  N5   0.020
 K56  plan-2  C20  0.020
 K56  plan-2  C22  0.020
 K56  plan-2  C24  0.020
 K56  plan-2  C23  0.020
 K56  plan-2  C21  0.020
 K56  plan-2  C19  0.020
 K56  plan-2  C17  0.020
 K56  plan-2  N4   0.020
 K56  plan-2  C16  0.020
 K56  plan-2  H1   0.020
 K56  plan-2  H2   0.020
 K56  plan-2  H3   0.020
 K56  plan-2  H4   0.020
 K56  plan-2  H5   0.020

