# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 17:55:10 2020
#   Inital geometry file: a 148 line input string
#   Ligand name: N-(2-methoxyphenyl)-4-{[3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoyl]amino}benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccccc1NC(=O)c2ccc(NC(=O)CCC3=Nc4ccccc4C(=O)N3)cc2
#
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
 1DY  1DY  N-(2-methoxyphenyl)-4-{[3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoyl]amino}benzamide  ligand  55  33  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1DY
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
 1DY  N1   N  NR16  0  -0.704   -6.5893   1.3770  -0.6089
 1DY  C1   C  CR6   0   0.540   -7.9056   0.9780  -0.5670
 1DY  O1   O  O     0  -0.453   -8.8056   1.7247  -0.9073
 1DY  C2   C  CR66  0  -0.113   -8.0724  -0.3881  -0.0862
 1DY  C3   C  CR16  0  -0.276   -9.3448  -0.9555   0.0246
 1DY  C4   C  CR16  0  -0.261   -9.4845  -2.2469   0.4837
 1DY  C5   C  CR16  0  -0.237   -8.3500  -2.9867   0.8359
 1DY  C6   C  CR16  0  -0.318   -7.0905  -2.4379   0.7293
 1DY  C7   C  CR66  0   0.259   -6.9311  -1.1249   0.2661
 1DY  N2   N  N     0  -0.478   -5.6589  -0.6066   0.1763
 1DY  C8   C  CR6   0   0.512   -5.5281   0.5980  -0.2458
 1DY  C9   C  CH2   0  -0.542   -4.1869   1.2524  -0.3624
 1DY  C10  C  CH2   0  -0.601   -3.0383   0.3084  -0.0698
 1DY  C11  C  C     0   0.579   -1.6910   0.9823  -0.2132
 1DY  O2   O  O     0  -0.459   -1.5442   2.0773  -0.7200
 1DY  N3   N  NH1   0  -0.755   -0.6662   0.2233   0.2666
 1DY  C12  C  CR6   0   0.382    0.7018   0.4748   0.2606
 1DY  C13  C  CR16  0  -0.304    1.2905   1.6572  -0.1967
 1DY  C14  C  CR16  0  -0.257    2.6657   1.8036  -0.1445
 1DY  C15  C  CR16  0  -0.338    1.5283  -0.5353   0.7625
 1DY  C16  C  CR16  0  -0.280    2.8992  -0.3795   0.7974
 1DY  C17  C  CR6   0  -0.066    3.4946   0.7942   0.3362
 1DY  C18  C  C     0   0.526    4.9631   1.0356   0.3698
 1DY  O3   O  O     0  -0.466    5.4251   2.1645   0.3683
 1DY  N4   N  NH1   0  -0.749    5.7346  -0.0818   0.3956
 1DY  C19  C  CR6   0   0.271    7.1374  -0.0907   0.4400
 1DY  C20  C  CR16  0  -0.287    7.8563   0.7228   1.3043
 1DY  C21  C  CR16  0  -0.281    9.2445   0.6752   1.3292
 1DY  C22  C  CR16  0  -0.253    9.9170  -0.2040   0.4978
 1DY  C23  C  CR16  0  -0.384    9.2118  -1.0390  -0.3613
 1DY  C24  C  CR6   0   0.336    7.8236  -0.9829  -0.4021
 1DY  O4   O  O2    0  -0.472    7.0511  -1.7426  -1.2011
 1DY  C25  C  CH3   0  -0.436    7.6735  -2.7013  -2.0344
 1DY  H1   H  HNR6  0   0.428   -6.4081   2.3178  -0.9363
 1DY  H2   H  HCR6  0   0.268  -10.2157  -0.3749  -0.2494
 1DY  H3   H  HCR6  0   0.266  -10.4675  -2.6886   0.5742
 1DY  H4   H  HCR6  0   0.269   -8.4637  -4.0009   1.1961
 1DY  H5   H  HCR6  0   0.264   -6.2094  -3.0059   0.9988
 1DY  H6   H  HCH2  0   0.284   -4.0944   1.6733  -1.3668
 1DY  H7   H  HCH2  0   0.289   -4.1682   2.1054   0.3231
 1DY  H8   H  HCH2  0   0.283   -3.1312  -0.1139   0.9329
 1DY  H9   H  HCH2  0   0.293   -3.0625  -0.5444  -0.7546
 1DY  H10  H  HNH1  0   0.422   -0.9307  -0.6655   0.6659
 1DY  H11  H  HCR6  0   0.285    0.6932   2.4634  -0.5877
 1DY  H12  H  HCR6  0   0.264    3.0990   2.7295  -0.4983
 1DY  H13  H  HCR6  0   0.279    1.0905  -1.4529   1.1358
 1DY  H14  H  HCR6  0   0.265    3.4902  -1.1838   1.2171
 1DY  H15  H  HNH1  0   0.412    5.2911  -0.9614   0.1809
 1DY  H16  H  HCR6  0   0.266    7.3321   1.3897   1.9739
 1DY  H17  H  HCR6  0   0.255    9.7915   1.3172   2.0063
 1DY  H18  H  HCR6  0   0.260   10.9978  -0.2541   0.5135
 1DY  H19  H  HCR6  0   0.283    9.7585  -1.7208  -0.9982
 1DY  H20  H  HCH3  0   0.262    6.8753  -3.2093  -2.5693
 1DY  H21  H  HCH3  0   0.231    8.3428  -2.2336  -2.7604
 1DY  H22  H  HCH3  0   0.232    8.2367  -3.4379  -1.4566

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
 1DY  C25  O4   single    1.415  0.020  1.415
 1DY  C23  C22  aromatic  1.390  0.020  1.390
 1DY  C23  C24  aromatic  1.390  0.020  1.390
 1DY  C22  C21  aromatic  1.384  0.020  1.384
 1DY  O4   C24  single    1.346  0.020  1.346
 1DY  C24  C19  aromatic  1.406  0.020  1.406
 1DY  C21  C20  aromatic  1.389  0.020  1.389
 1DY  C19  C20  aromatic  1.388  0.020  1.388
 1DY  C19  N4   single    1.404  0.020  1.404
 1DY  N4   C18  single    1.358  0.020  1.358
 1DY  C18  O3   double    1.220  0.020  1.220
 1DY  C18  C17  single    1.489  0.020  1.489
 1DY  C14  C17  aromatic  1.392  0.020  1.392
 1DY  C14  C13  aromatic  1.384  0.020  1.384
 1DY  C17  C16  aromatic  1.395  0.020  1.395
 1DY  C13  C12  aromatic  1.398  0.020  1.398
 1DY  C16  C15  aromatic  1.380  0.020  1.380
 1DY  C12  C15  aromatic  1.398  0.020  1.398
 1DY  C12  N3   single    1.391  0.020  1.391
 1DY  N3   C11  single    1.363  0.020  1.363
 1DY  C11  C10  single    1.513  0.020  1.513
 1DY  C11  O2   double    1.215  0.020  1.215
 1DY  C10  C9   single    1.515  0.020  1.515
 1DY  C9   C8   single    1.497  0.020  1.497
 1DY  C8   N1   single    1.366  0.020  1.366
 1DY  C8   N2   double    1.283  0.020  1.283
 1DY  N1   C1   single    1.376  0.020  1.376
 1DY  N2   C7   single    1.377  0.020  1.377
 1DY  C1   O1   double    1.218  0.020  1.218
 1DY  C1   C2   single    1.458  0.020  1.458
 1DY  C7   C2   aromatic  1.403  0.020  1.403
 1DY  C7   C6   aromatic  1.401  0.020  1.401
 1DY  C2   C3   aromatic  1.398  0.020  1.398
 1DY  C6   C5   aromatic  1.378  0.020  1.378
 1DY  C3   C4   aromatic  1.378  0.020  1.378
 1DY  C5   C4   aromatic  1.399  0.020  1.399
 1DY  N1   H1   single    0.860  0.020  1.020
 1DY  C3   H2   single    0.930  0.020  1.080
 1DY  C4   H3   single    0.930  0.020  1.080
 1DY  C5   H4   single    0.930  0.020  1.080
 1DY  C6   H5   single    0.930  0.020  1.080
 1DY  C9   H6   single    0.970  0.020  1.090
 1DY  C9   H7   single    0.970  0.020  1.090
 1DY  C10  H8   single    0.970  0.020  1.090
 1DY  C10  H9   single    0.970  0.020  1.090
 1DY  N3   H10  single    0.860  0.020  1.020
 1DY  C13  H11  single    0.930  0.020  1.080
 1DY  C14  H12  single    0.930  0.020  1.080
 1DY  C15  H13  single    0.930  0.020  1.080
 1DY  C16  H14  single    0.930  0.020  1.080
 1DY  N4   H15  single    0.860  0.020  1.020
 1DY  C20  H16  single    0.930  0.020  1.080
 1DY  C21  H17  single    0.930  0.020  1.080
 1DY  C22  H18  single    0.930  0.020  1.080
 1DY  C23  H19  single    0.930  0.020  1.080
 1DY  C25  H20  single    0.970  0.020  1.090
 1DY  C25  H21  single    0.970  0.020  1.090
 1DY  C25  H22  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
 1DY  H1   N1   C8   118.48  3.000
 1DY  H1   N1   C1   116.78  3.000
 1DY  C8   N1   C1   124.74  3.000
 1DY  C2   C1   O1   125.59  3.000
 1DY  C2   C1   N1   113.03  3.000
 1DY  O1   C1   N1   121.37  3.000
 1DY  C7   C2   C3   120.48  3.000
 1DY  C3   C2   C1   120.72  3.000
 1DY  C7   C2   C1   118.80  3.000
 1DY  H2   C3   C4   120.39  3.000
 1DY  H2   C3   C2   119.66  3.000
 1DY  C4   C3   C2   119.95  3.000
 1DY  H3   C4   C5   119.99  3.000
 1DY  H3   C4   C3   120.19  3.000
 1DY  C5   C4   C3   119.82  3.000
 1DY  H4   C5   C6   119.67  3.000
 1DY  H4   C5   C4   119.61  3.000
 1DY  C6   C5   C4   120.73  3.000
 1DY  H5   C6   C7   118.78  3.000
 1DY  H5   C6   C5   121.05  3.000
 1DY  C7   C6   C5   120.18  3.000
 1DY  N2   C7   C6   118.65  3.000
 1DY  C6   C7   C2   118.84  3.000
 1DY  N2   C7   C2   122.51  3.000
 1DY  C8   N2   C7   117.98  3.000
 1DY  C9   C8   N2   121.83  3.000
 1DY  N2   C8   N1   122.94  3.000
 1DY  C9   C8   N1   115.22  3.000
 1DY  H7   C9   H6   105.90  3.000
 1DY  H7   C9   C10  110.59  3.000
 1DY  H6   C9   C10  110.68  3.000
 1DY  H7   C9   C8   107.90  3.000
 1DY  H6   C9   C8   108.41  3.000
 1DY  C10  C9   C8   113.06  3.000
 1DY  H9   C10  H8   105.75  3.000
 1DY  H9   C10  C11  107.91  3.000
 1DY  H8   C10  C11  109.57  3.000
 1DY  H9   C10  C9   110.36  3.000
 1DY  H8   C10  C9   110.72  3.000
 1DY  C11  C10  C9   112.28  3.000
 1DY  N3   C11  O2   123.90  3.000
 1DY  O2   C11  C10  123.25  3.000
 1DY  N3   C11  C10  112.85  3.000
 1DY  H10  N3   C12  114.74  3.000
 1DY  H10  N3   C11  115.63  3.000
 1DY  C12  N3   C11  129.61  3.000
 1DY  C15  C12  C13  118.66  3.000
 1DY  C15  C12  N3   116.69  3.000
 1DY  C13  C12  N3   124.65  3.000
 1DY  H11  C13  C14  119.06  3.000
 1DY  H11  C13  C12  121.23  3.000
 1DY  C14  C13  C12  119.71  3.000
 1DY  H12  C14  C17  119.69  3.000
 1DY  H12  C14  C13  118.43  3.000
 1DY  C17  C14  C13  121.88  3.000
 1DY  H13  C15  C16  119.24  3.000
 1DY  H13  C15  C12  119.79  3.000
 1DY  C16  C15  C12  120.97  3.000
 1DY  H14  C16  C17  121.36  3.000
 1DY  H14  C16  C15  117.91  3.000
 1DY  C17  C16  C15  120.71  3.000
 1DY  C18  C17  C16  123.38  3.000
 1DY  C16  C17  C14  118.06  3.000
 1DY  C18  C17  C14  118.54  3.000
 1DY  N4   C18  O3   123.12  3.000
 1DY  O3   C18  C17  121.58  3.000
 1DY  N4   C18  C17  115.30  3.000
 1DY  H15  N4   C19  116.16  3.000
 1DY  H15  N4   C18  117.64  3.000
 1DY  C19  N4   C18  125.00  3.000
 1DY  C24  C19  C20  119.49  3.000
 1DY  C20  C19  N4   122.26  3.000
 1DY  C24  C19  N4   118.23  3.000
 1DY  H16  C20  C21  119.66  3.000
 1DY  H16  C20  C19  119.76  3.000
 1DY  C21  C20  C19  120.58  3.000
 1DY  H17  C21  C22  120.48  3.000
 1DY  H17  C21  C20  119.75  3.000
 1DY  C22  C21  C20  119.76  3.000
 1DY  H18  C22  C23  119.20  3.000
 1DY  H18  C22  C21  120.39  3.000
 1DY  C23  C22  C21  120.41  3.000
 1DY  H19  C23  C24  120.87  3.000
 1DY  H19  C23  C22  119.09  3.000
 1DY  C24  C23  C22  120.04  3.000
 1DY  O4   C24  C23  124.59  3.000
 1DY  O4   C24  C19  115.70  3.000
 1DY  C23  C24  C19  119.71  3.000
 1DY  C25  O4   C24  118.66  3.000
 1DY  H22  C25  H21  108.92  3.000
 1DY  H22  C25  H20  108.89  3.000
 1DY  H21  C25  H20  108.84  3.000
 1DY  H22  C25  O4   111.85  3.000
 1DY  H21  C25  O4   111.77  3.000
 1DY  H20  C25  O4   106.48  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
 1DY  CONST_01  C5   C6   C7   C2      0.00   0.0  0
 1DY  CONST_02  C5   C4   C3   C2      0.00   0.0  0
 1DY  CONST_03  C6   C7   C2   C3      0.00   0.0  0
 1DY  CONST_04  C6   C5   C4   C3      0.00   0.0  0
 1DY  CONST_05  C7   C2   C3   C4      0.00   0.0  0
 1DY  CONST_06  C7   C6   C5   C4      0.00   0.0  0
 1DY  CONST_07  C17  C14  C13  C12     0.00   0.0  0
 1DY  CONST_08  C17  C16  C15  C12     0.00   0.0  0
 1DY  CONST_09  C16  C17  C14  C13     0.00   0.0  0
 1DY  CONST_10  C16  C15  C12  C13     0.00   0.0  0
 1DY  CONST_11  C15  C16  C17  C14     0.00   0.0  0
 1DY  CONST_12  C15  C12  C13  C14     0.00   0.0  0
 1DY  CONST_13  C22  C23  C24  C19     0.00   0.0  0
 1DY  CONST_14  C22  C21  C20  C19     0.00   0.0  0
 1DY  CONST_15  C23  C22  C21  C20     0.00   0.0  0
 1DY  CONST_16  C23  C24  C19  C20     0.00   0.0  0
 1DY  CONST_17  C24  C23  C22  C21     0.00   0.0  0
 1DY  CONST_18  C24  C19  C20  C21     0.00   0.0  0
 1DY  CONST_19  C7   N2   C8   N1      0.00   0.0  0
 1DY  CONST_20  N2   C8   N1   C1      0.00   0.0  0
 1DY  CONST_21  C8   N1   C1   C2      0.00   0.0  0
 1DY  CONST_22  C14  C13  C12  N3    180.00   0.0  0
 1DY  CONST_23  C16  C15  C12  N3    180.00   0.0  0
 1DY  CONST_24  C18  C17  C14  C13   180.00   0.0  0
 1DY  CONST_25  C18  C17  C16  C15   180.00   0.0  0
 1DY  CONST_26  C23  C24  C19  N4    180.00   0.0  0
 1DY  CONST_27  C21  C20  C19  N4    180.00   0.0  0
 1DY  CONST_28  O4   C24  C19  C20   180.00   0.0  0
 1DY  CONST_29  O4   C24  C23  C22   180.00   0.0  0
 1DY  CONST_30  C9   C8   N1   C1    180.00   0.0  0
 1DY  CONST_31  C8   N1   C1   O1    180.00   0.0  0
 1DY  CONST_32  C9   C8   N2   C7    180.00   0.0  0
 1DY  CONST_33  H2   C3   C2   C1      0.00   0.0  0
 1DY  CONST_34  H5   C6   C7   C2    180.00   0.0  0
 1DY  CONST_35  H3   C4   C3   C2    180.00   0.0  0
 1DY  CONST_36  H4   C5   C4   C3    180.00   0.0  0
 1DY  CONST_37  H12  C14  C13  C12   180.00   0.0  0
 1DY  CONST_38  H14  C16  C15  C12   180.00   0.0  0
 1DY  CONST_39  H13  C15  C12  C13   180.00   0.0  0
 1DY  CONST_40  H11  C13  C12  C15   180.00   0.0  0
 1DY  CONST_41  H19  C23  C24  C19   180.00   0.0  0
 1DY  CONST_42  H17  C21  C20  C19   180.00   0.0  0
 1DY  CONST_43  H18  C22  C21  C20   180.00   0.0  0
 1DY  CONST_44  H16  C20  C21  C22   180.00   0.0  0
 1DY  CONST_45  H1   N1   C1   C2    180.00   0.0  0
 1DY  CONST_46  C19  N4   C18  C17   180.00   0.0  0
 1DY  CONST_47  C13  C12  N3   C11     0.00   0.0  0
 1DY  CONST_48  C15  C12  N3   C11   180.00   0.0  0
 1DY  CONST_51  H10  N3   C12  C13   180.00   0.0  0
 1DY  CONST_53  C12  N3   C11  C10   180.00   0.0  0
 1DY  CONST_54  C12  N3   C11  O2      0.00   0.0  0
 1DY  CONST_55  C19  N4   C18  O3      0.00   0.0  0
 1DY  Var_01    C10  C9   C8   N1   -174.74  30.0  2
 1DY  Var_02    N4   C18  C17  C14  -158.20  30.0  2
 1DY  Var_03    C11  C10  C9   C8    179.13  30.0  1
 1DY  Var_04    H20  C25  O4   C24   178.80  30.0  3
 1DY  Var_05    N3   C11  C10  C9    169.32  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
 1DY  plan-1  N3   0.020
 1DY  plan-1  C12  0.020
 1DY  plan-1  C13  0.020
 1DY  plan-1  C14  0.020
 1DY  plan-1  C15  0.020
 1DY  plan-1  C16  0.020
 1DY  plan-1  C17  0.020
 1DY  plan-1  C18  0.020
 1DY  plan-1  H11  0.020
 1DY  plan-1  H12  0.020
 1DY  plan-1  H13  0.020
 1DY  plan-1  H14  0.020
 1DY  plan-2  N4   0.020
 1DY  plan-2  C19  0.020
 1DY  plan-2  C20  0.020
 1DY  plan-2  C21  0.020
 1DY  plan-2  C22  0.020
 1DY  plan-2  C23  0.020
 1DY  plan-2  C24  0.020
 1DY  plan-2  O4   0.020
 1DY  plan-2  H16  0.020
 1DY  plan-2  H17  0.020
 1DY  plan-2  H18  0.020
 1DY  plan-2  H19  0.020
 1DY  plan-3  N1   0.020
 1DY  plan-3  C1   0.020
 1DY  plan-3  O1   0.020
 1DY  plan-3  C2   0.020
 1DY  plan-3  C3   0.020
 1DY  plan-3  C4   0.020
 1DY  plan-3  C5   0.020
 1DY  plan-3  C6   0.020
 1DY  plan-3  C7   0.020
 1DY  plan-3  N2   0.020
 1DY  plan-3  C8   0.020
 1DY  plan-3  C9   0.020
 1DY  plan-3  H1   0.020
 1DY  plan-3  H2   0.020
 1DY  plan-3  H3   0.020
 1DY  plan-3  H4   0.020
 1DY  plan-3  H5   0.020
 1DY  plan-4  C10  0.020
 1DY  plan-4  C11  0.020
 1DY  plan-4  O2   0.020
 1DY  plan-4  N3   0.020
 1DY  plan-4  C12  0.020
 1DY  plan-4  H10  0.020
 1DY  plan-5  C17  0.020
 1DY  plan-5  C18  0.020
 1DY  plan-5  O3   0.020
 1DY  plan-5  N4   0.020
 1DY  plan-5  C19  0.020
 1DY  plan-5  H15  0.020

