# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 08:27:10 2020
#   Inital geometry file: a 128 line input string
#   Ligand name: 4-{[(4-{[(2-amino-4-oxo-3,4-dihydroquinazolin-6-yl)methyl]amino}phenyl)carbonyl]amino}butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=Nc2ccc(CNc3ccc(cc3)C(=O)NCCCC(O)=O)cc2C(=O)N1
#
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
 DQB  DQB  '4-{[(4-{[(2-amino-4-oxo-3,4-dihydroquinazolin-6-yl)methyl]amino}phenyl)carbonyl]amino}butanoic acid'  ligand  50  29  .  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_DQB
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
 DQB  C11   C  CR6   0   0.381   -0.0079   0.8422   0.1391
 DQB  C12   C  CR16  0  -0.334   -0.5162   2.1343  -0.0897
 DQB  C13   C  CR16  0  -0.258   -1.8644   2.3421  -0.2705
 DQB  C14   C  CR6   0  -0.073   -2.7786   1.2854  -0.2155
 DQB  C15   C  CR16  0  -0.283   -2.2741   0.0055   0.0056
 DQB  C16   C  CR16  0  -0.340   -0.9199  -0.2234   0.1766
 DQB  C     C  C     0   0.534   -4.2170   1.5767  -0.4453
 DQB  O     O  O     0  -0.504   -4.5803   2.6147  -0.9906
 DQB  N     N  NH1   0  -0.667   -5.1000   0.6482  -0.0343
 DQB  CA    C  CH2   0  -0.231   -6.5263   0.8067  -0.2166
 DQB  CB    C  CH2   0  -0.476   -7.2542  -0.4854   0.1176
 DQB  CG    C  CH2   0  -0.582   -8.7489  -0.3228  -0.0981
 DQB  CD    C  C     0   0.553   -9.5443  -1.5481   0.2552
 DQB  OE1   O  O     0  -0.444   -9.0863  -2.5704   0.7011
 DQB  OE2   O  OH1   0  -0.596  -10.8417  -1.3757   0.0217
 DQB  N10   N  NH1   0  -0.681    1.3313   0.6669   0.3273
 DQB  N1    N  N     0  -0.521    7.5395  -0.0351   1.1891
 DQB  C2    C  CR6   0   0.664    8.3622  -0.2488   0.2078
 DQB  N3    N  NR16  0  -0.718    7.9505  -0.6232  -1.0428
 DQB  C4    C  CR6   0   0.553    6.6344  -0.8162  -1.4001
 DQB  C5    C  CR16  0  -0.335    4.3233  -0.7310  -0.5123
 DQB  C6    C  CR6   0   0.067    3.4325  -0.5100   0.5143
 DQB  C7    C  CR16  0  -0.260    3.9393  -0.1257   1.7679
 DQB  C8    C  CR16  0  -0.317    5.2880   0.0244   1.9824
 DQB  C4A   C  CR66  0  -0.114    5.6993  -0.5828  -0.3110
 DQB  C8A   C  CR66  0   0.263    6.2081  -0.1999   0.9412
 DQB  NA2   N  NH2   0  -0.831    9.6875  -0.1454   0.3909
 DQB  C9    C  CH2   0  -0.342    1.9521  -0.6408   0.3029
 DQB  H12   H  HCR6  0   0.261    0.1669   2.9747  -0.1272
 DQB  H13   H  HCR6  0   0.253   -2.2199   3.3472  -0.4556
 DQB  H15   H  HCR6  0   0.250   -2.9304  -0.8562   0.0155
 DQB  H16   H  HCR6  0   0.272   -0.5796  -1.2386   0.3279
 DQB  HN    H  HNH1  0   0.403   -4.7891  -0.1003   0.5629
 DQB  HA1   H  HCH2  0   0.230   -6.9094   1.6206   0.4088
 DQB  HA2   H  HCH2  0   0.236   -6.7247   1.0884  -1.2531
 DQB  HB1   H  HCH2  0   0.245   -6.8693  -1.2944  -0.5076
 DQB  HB2   H  HCH2  0   0.244   -7.0563  -0.7619   1.1563
 DQB  HG1   H  HCH2  0   0.282   -9.1350   0.5120   0.4958
 DQB  HG2   H  HCH2  0   0.282   -8.9608  -0.0619  -1.1394
 DQB  HE2   H  HOH1  0   0.479  -11.3320  -2.1719   0.2745
 DQB  H10   H  HNH1  0   0.387    1.9168   1.4274   0.0195
 DQB  HN3   H  HNR6  0   0.426    8.6427  -0.7775  -1.7650
 DQB  H5    H  HCR6  0   0.261    3.9618  -1.0259  -1.4902
 DQB  H7    H  HCR6  0   0.260    3.2501   0.0504   2.5855
 DQB  H8    H  HCR6  0   0.259    5.6633   0.3176   2.9542
 DQB  HA21  H  HNH2  0   0.410   10.0042   0.2713   1.2500
 DQB  HA22  H  HNH2  0   0.413   10.3132  -0.0769  -0.3937
 DQB  H91   H  HCH2  0   0.244    1.7562  -1.1638  -0.6413
 DQB  H92   H  HCH2  0   0.251    1.5212  -1.2560   1.0976
 DQB  OA4   O  OC    0  -0.457    6.3382  -1.1496  -2.5342

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
 DQB  C11  C12   aromatic  1.407  0.020  1.407
 DQB  C11  C16   aromatic  1.403  0.020  1.403
 DQB  C11  N10   single    1.364  0.020  1.364
 DQB  C12  C13   aromatic  1.376  0.020  1.376
 DQB  C12  H12   single    0.930  0.020  1.080
 DQB  C13  C14   aromatic  1.398  0.020  1.398
 DQB  C13  H13   single    0.930  0.020  1.080
 DQB  C14  C15   aromatic  1.393  0.020  1.393
 DQB  C14  C     single    1.485  0.020  1.485
 DQB  C15  C16   aromatic  1.384  0.020  1.384
 DQB  C15  H15   single    0.930  0.020  1.080
 DQB  C16  H16   single    0.930  0.020  1.080
 DQB  C    O     double    1.227  0.020  1.227
 DQB  C    N     single    1.346  0.020  1.346
 DQB  N    CA    single    1.447  0.020  1.447
 DQB  N    HN    single    0.860  0.020  1.020
 DQB  CA   CB    single    1.520  0.020  1.520
 DQB  CA   HA1   single    0.970  0.020  1.090
 DQB  CA   HA2   single    0.970  0.020  1.090
 DQB  CB   CG    single    1.519  0.020  1.519
 DQB  CB   HB1   single    0.970  0.020  1.090
 DQB  CB   HB2   single    0.970  0.020  1.090
 DQB  CG   CD    single    1.503  0.020  1.503
 DQB  CG   HG1   single    0.970  0.020  1.090
 DQB  CG   HG2   single    0.970  0.020  1.090
 DQB  CD   OE1   double    1.206  0.020  1.206
 DQB  CD   OE2   single    1.329  0.020  1.329
 DQB  OE2  HE2   single    0.850  0.020  0.980
 DQB  N10  C9    single    1.448  0.020  1.448
 DQB  N10  H10   single    0.890  0.020  1.040
 DQB  N1   C2    aromatic  1.298  0.020  1.298
 DQB  N1   C8A   aromatic  1.364  0.020  1.364
 DQB  C2   N3    aromatic  1.369  0.020  1.369
 DQB  C2   NA2   single    1.342  0.020  1.342
 DQB  N3   C4    aromatic  1.377  0.020  1.377
 DQB  N3   HN3   single    0.860  0.020  1.020
 DQB  C4   C4A   aromatic  1.454  0.020  1.454
 DQB  C4   OA4   double    1.219  0.020  1.219
 DQB  C5   C6    aromatic  1.377  0.020  1.377
 DQB  C5   C4A   aromatic  1.399  0.020  1.399
 DQB  C5   H5    single    0.930  0.020  1.080
 DQB  C6   C7    aromatic  1.406  0.020  1.406
 DQB  C6   C9    single    1.501  0.020  1.501
 DQB  C7   C8    aromatic  1.374  0.020  1.374
 DQB  C7   H7    single    0.930  0.020  1.080
 DQB  C8   C8A   aromatic  1.407  0.020  1.407
 DQB  C8   H8    single    0.930  0.020  1.080
 DQB  C4A  C8A   aromatic  1.405  0.020  1.405
 DQB  NA2  HA21  single    0.890  0.020  1.040
 DQB  NA2  HA22  single    0.890  0.020  1.040
 DQB  C9   H91   single    0.970  0.020  1.090
 DQB  C9   H92   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
 DQB  N10   C11  C16   122.48  3.000
 DQB  N10   C11  C12   119.68  3.000
 DQB  C16   C11  C12   117.84  3.000
 DQB  H12   C12  C13   119.74  3.000
 DQB  H12   C12  C11   119.34  3.000
 DQB  C13   C12  C11   120.92  3.000
 DQB  H13   C13  C14   119.59  3.000
 DQB  H13   C13  C12   118.98  3.000
 DQB  C14   C13  C12   121.42  3.000
 DQB  C     C14  C15   123.73  3.000
 DQB  C     C14  C13   118.61  3.000
 DQB  C15   C14  C13   117.62  3.000
 DQB  H15   C15  C16   117.40  3.000
 DQB  H15   C15  C14   120.85  3.000
 DQB  C16   C15  C14   121.71  3.000
 DQB  H16   C16  C15   118.71  3.000
 DQB  H16   C16  C11   120.81  3.000
 DQB  C15   C16  C11   120.47  3.000
 DQB  N     C    O     121.67  3.000
 DQB  N     C    C14   116.92  3.000
 DQB  O     C    C14   121.41  3.000
 DQB  HN    N    CA    117.43  3.000
 DQB  HN    N    C     119.44  3.000
 DQB  CA    N    C     122.20  3.000
 DQB  HA2   CA   HA1   106.65  3.000
 DQB  HA2   CA   CB    109.93  3.000
 DQB  HA1   CA   CB    109.78  3.000
 DQB  HA2   CA   N     109.08  3.000
 DQB  HA1   CA   N     110.74  3.000
 DQB  CB    CA   N     110.57  3.000
 DQB  HB2   CB   HB1   107.02  3.000
 DQB  HB2   CB   CG    109.89  3.000
 DQB  HB1   CB   CG    110.16  3.000
 DQB  HB2   CB   CA    109.71  3.000
 DQB  HB1   CB   CA    109.57  3.000
 DQB  CG    CB   CA    110.43  3.000
 DQB  HG2   CG   HG1   105.44  3.000
 DQB  HG2   CG   CD    108.40  3.000
 DQB  HG1   CG   CD    107.90  3.000
 DQB  HG2   CG   CB    110.56  3.000
 DQB  HG1   CG   CB    110.59  3.000
 DQB  CD    CG   CB    113.58  3.000
 DQB  OE2   CD   OE1   123.06  3.000
 DQB  OE2   CD   CG    111.68  3.000
 DQB  OE1   CD   CG    125.25  3.000
 DQB  HE2   OE2  CD    109.97  3.000
 DQB  H10   N10  C9    115.30  3.000
 DQB  H10   N10  C11   115.55  3.000
 DQB  C9    N10  C11   122.34  3.000
 DQB  C8A   N1   C2    117.46  3.000
 DQB  NA2   C2   N3    116.29  3.000
 DQB  NA2   C2   N1    120.66  3.000
 DQB  N3    C2   N1    123.03  3.000
 DQB  HN3   N3   C4    116.55  3.000
 DQB  HN3   N3   C2    119.20  3.000
 DQB  C4    N3   C2    124.25  3.000
 DQB  OA4   C4   C4A   125.77  3.000
 DQB  OA4   C4   N3    120.80  3.000
 DQB  C4A   C4   N3    113.43  3.000
 DQB  H5    C5   C4A   119.15  3.000
 DQB  H5    C5   C6    120.04  3.000
 DQB  C4A   C5   C6    120.81  3.000
 DQB  C9    C6   C7    120.33  3.000
 DQB  C9    C6   C5    121.27  3.000
 DQB  C7    C6   C5    118.39  3.000
 DQB  H7    C7   C8    119.26  3.000
 DQB  H7    C7   C6    119.21  3.000
 DQB  C8    C7   C6    121.53  3.000
 DQB  H8    C8   C8A   118.73  3.000
 DQB  H8    C8   C7    120.68  3.000
 DQB  C8A   C8   C7    120.59  3.000
 DQB  C8A   C4A  C5    120.90  3.000
 DQB  C8A   C4A  C4    118.58  3.000
 DQB  C5    C4A  C4    120.52  3.000
 DQB  C4A   C8A  C8    117.78  3.000
 DQB  C4A   C8A  N1    123.25  3.000
 DQB  C8    C8A  N1    118.97  3.000
 DQB  HA22  NA2  HA21  116.23  3.000
 DQB  HA22  NA2  C2    120.87  3.000
 DQB  HA21  NA2  C2    117.36  3.000
 DQB  H92   C9   H91   106.68  3.000
 DQB  H92   C9   C6    109.59  3.000
 DQB  H91   C9   C6    109.81  3.000
 DQB  H92   C9   N10   109.08  3.000
 DQB  H91   C9   N10   111.63  3.000
 DQB  C6    C9   N10   109.99  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
 DQB  CONST_01  C14   C13  C12  C11     0.00   0.0  0
 DQB  CONST_02  C14   C15  C16  C11     0.00   0.0  0
 DQB  CONST_03  C15   C16  C11  C12     0.00   0.0  0
 DQB  CONST_04  C15   C14  C13  C12     0.00   0.0  0
 DQB  CONST_05  C16   C11  C12  C13     0.00   0.0  0
 DQB  CONST_06  C16   C15  C14  C13     0.00   0.0  0
 DQB  CONST_07  C4    N3   C2   N1      0.00   0.0  0
 DQB  CONST_08  C7    C8   C8A  N1    180.00   0.0  0
 DQB  CONST_09  C4    C4A  C8A  N1      0.00   0.0  0
 DQB  CONST_10  C5    C4A  C8A  N1    180.00   0.0  0
 DQB  CONST_11  C8    C8A  N1   C2    180.00   0.0  0
 DQB  CONST_12  C4A   C8A  N1   C2      0.00   0.0  0
 DQB  CONST_13  C4A   C4   N3   C2      0.00   0.0  0
 DQB  CONST_14  C8A   N1   C2   N3      0.00   0.0  0
 DQB  CONST_15  C5    C4A  C4   N3    180.00   0.0  0
 DQB  CONST_16  C8A   C4A  C4   N3      0.00   0.0  0
 DQB  CONST_17  C6    C5   C4A  C4    180.00   0.0  0
 DQB  CONST_18  C8    C8A  C4A  C4    180.00   0.0  0
 DQB  CONST_19  C8    C7   C6   C5      0.00   0.0  0
 DQB  CONST_20  C8    C8A  C4A  C5      0.00   0.0  0
 DQB  CONST_21  C8A   C4A  C5   C6      0.00   0.0  0
 DQB  CONST_22  C8A   C8   C7   C6      0.00   0.0  0
 DQB  CONST_23  C4A   C5   C6   C7      0.00   0.0  0
 DQB  CONST_24  C4A   C8A  C8   C7      0.00   0.0  0
 DQB  CONST_25  C     C14  C13  C12   180.00   0.0  0
 DQB  CONST_26  N10   C11  C12  C13   180.00   0.0  0
 DQB  CONST_27  N10   C11  C16  C15   180.00   0.0  0
 DQB  CONST_28  C     C14  C15  C16   180.00   0.0  0
 DQB  CONST_29  OA4   C4   N3   C2    180.00   0.0  0
 DQB  CONST_30  NA2   C2   N3   C4    180.00   0.0  0
 DQB  CONST_31  OA4   C4   C4A  C5      0.00   0.0  0
 DQB  CONST_32  C9    C6   C7   C8    180.00   0.0  0
 DQB  CONST_33  C9    C6   C5   C4A   180.00   0.0  0
 DQB  CONST_34  NA2   C2   N1   C8A   180.00   0.0  0
 DQB  CONST_35  OA4   C4   C4A  C8A   180.00   0.0  0
 DQB  CONST_36  H13   C13  C12  C11   180.00   0.0  0
 DQB  CONST_37  H15   C15  C16  C11   180.00   0.0  0
 DQB  CONST_38  H16   C16  C11  C12   180.00   0.0  0
 DQB  CONST_39  H12   C12  C13  C14   180.00   0.0  0
 DQB  CONST_40  HN3   N3   C2   N1    180.00   0.0  0
 DQB  CONST_41  H8    C8   C8A  N1      0.00   0.0  0
 DQB  CONST_42  H5    C5   C4A  C4      0.00   0.0  0
 DQB  CONST_43  H7    C7   C6   C5    180.00   0.0  0
 DQB  CONST_44  C9    N10  C11  C12   180.00   0.0  0
 DQB  CONST_45  C9    N10  C11  C16     0.00   0.0  0
 DQB  CONST_47  HA21  NA2  C2   N1      0.00   0.0  0
 DQB  CONST_49  CA    N    C    C14   180.00   0.0  0
 DQB  CONST_50  HN    N    C    C14     0.00   0.0  0
 DQB  CONST_51  CA    N    C    O       0.00   0.0  0
 DQB  CONST_52  HE2   OE2  CD   CG    180.00   0.0  0
 DQB  Var_01    C6    C9   N10  C11   178.95  30.0  3
 DQB  Var_02    O     C    C14  C13    18.03  30.0  2
 DQB  Var_03    C5    C6   C9   N10  -108.70  30.0  2
 DQB  Var_04    CB    CA   N    C     170.17  30.0  3
 DQB  Var_05    CG    CB   CA   N    -179.02  30.0  3
 DQB  Var_06    CD    CG   CB   CA   -178.11  30.0  3
 DQB  Var_07    OE1   CD   CG   CB      1.79  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
 DQB  plan-1  C11   0.020
 DQB  plan-1  C12   0.020
 DQB  plan-1  C13   0.020
 DQB  plan-1  C14   0.020
 DQB  plan-1  C15   0.020
 DQB  plan-1  C16   0.020
 DQB  plan-1  C     0.020
 DQB  plan-1  N10   0.020
 DQB  plan-1  H12   0.020
 DQB  plan-1  H13   0.020
 DQB  plan-1  H15   0.020
 DQB  plan-1  H16   0.020
 DQB  plan-2  CG    0.020
 DQB  plan-2  CD    0.020
 DQB  plan-2  OE1   0.020
 DQB  plan-2  OE2   0.020
 DQB  plan-2  HE2   0.020
 DQB  plan-3  N1    0.020
 DQB  plan-3  C2    0.020
 DQB  plan-3  N3    0.020
 DQB  plan-3  C4    0.020
 DQB  plan-3  C5    0.020
 DQB  plan-3  C6    0.020
 DQB  plan-3  C7    0.020
 DQB  plan-3  C8    0.020
 DQB  plan-3  C4A   0.020
 DQB  plan-3  C8A   0.020
 DQB  plan-3  NA2   0.020
 DQB  plan-3  C9    0.020
 DQB  plan-3  HN3   0.020
 DQB  plan-3  H5    0.020
 DQB  plan-3  H7    0.020
 DQB  plan-3  H8    0.020
 DQB  plan-3  OA4   0.020
 DQB  plan-4  C14   0.020
 DQB  plan-4  C     0.020
 DQB  plan-4  O     0.020
 DQB  plan-4  N     0.020
 DQB  plan-4  CA    0.020
 DQB  plan-4  HN    0.020
 DQB  plan-5  C11   0.020
 DQB  plan-5  N10   0.020
 DQB  plan-5  C9    0.020
 DQB  plan-5  H10   0.020
 DQB  plan-6  C2    0.020
 DQB  plan-6  NA2   0.020
 DQB  plan-6  HA21  0.020
 DQB  plan-6  HA22  0.020

