# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 08:21:52 2020
#   Inital geometry file: a 144 line input string
#   Ligand name: 4-{[1-methyl-2,4-dioxo-6-(3-phenylprop-1-yn-1-yl)-1,4-dihydroquinazolin-3(2H)-yl]methyl}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)N(Cc2ccc(cc2)C(O)=O)C(=O)c3cc(ccc13)C#CCc4ccccc4
#
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
 GG1  GG1  '4-{[1-methyl-2,4-dioxo-6-(3-phenylprop-1-yn-1-yl)-1,4-dihydroquinazolin-3(2H)-yl]methyl}benzoic acid'  ligand  51  32  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_GG1
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
 GG1  N1    N  NR6    0  -0.622  -0.0358  -4.5907  -0.1297
 GG1  C4    C  CH2    0  -0.405   0.8426  -7.0605   2.4704
 GG1  C5    C  CR6    0   0.617   0.9308  -4.6333   2.5052
 GG1  C6    C  C1     0  -0.249   0.2424  -0.9812   0.5043
 GG1  C7    C  CSP    0   0.183   0.9890   0.2780   2.4754
 GG1  C8    C  C      0  -0.107   0.7285  -0.9589   1.8188
 GG1  C10   C  CR6    0  -0.110  -2.4407  -8.0618   5.0966
 GG1  C13   C  CR16   0  -0.270  -1.2063  -7.6764   5.6094
 GG1  C15   C  CR16   0  -0.271  -0.1533  -7.3494   4.7666
 GG1  C17   C  CR16   0  -0.284  -1.5352  -7.8012   2.8674
 GG1  C20   C  CR6    0   0.133   0.2447   3.2163   4.2658
 GG1  C21   C  CR6    0   0.127  -0.3031  -7.4063   3.3855
 GG1  C22   C  CR6    0  -0.115   0.6950  -3.3734   1.8048
 GG1  C26   C  CSP    0   0.066   1.2213   1.3276   3.0191
 GG1  O6    O  O      0  -0.596  -3.3723  -8.3485   7.2448
 GG1  O5    O  OC    -1  -0.595  -4.6690  -8.7358   5.4728
 GG1  C19   C  CR16   0  -0.268  -2.5867  -8.1203   3.7126
 GG1  N6    N  NR6    0  -0.594   0.6454  -5.7767   1.7855
 GG1  O2    O  OC     0  -0.432   1.3517  -4.6951   3.6418
 GG1  C3    C  CR6    0   0.443   0.2110  -3.3865   0.4962
 GG1  C2    C  C1     0  -0.316  -0.0121  -2.1656  -0.1503
 GG1  C25   C  CH3    0  -0.531  -0.5374  -4.5821  -1.4953
 GG1  C1    C  CR6    0   0.765   0.1682  -5.8016   0.4828
 GG1  O1    O  OC     0  -0.485  -0.0579  -6.8537  -0.0809
 GG1  C23   C  C1     0  -0.315   0.9528  -2.1720   2.4540
 GG1  C11   C  CH2    0  -0.680   1.4929   2.5997   3.6761
 GG1  C16   C  CR16   0  -0.281  -0.4076   4.2577   3.6182
 GG1  C18   C  CR16   0  -0.210  -1.5604   4.8130   4.1579
 GG1  C14   C  CR16   0  -0.273  -0.2752   2.7351   5.4633
 GG1  C12   C  CR16   0  -0.212  -1.4253   3.2880   6.0046
 GG1  C9    C  CR16   0  -0.238  -2.0716   4.3296   5.3525
 GG1  H41   H  HCH2   0   0.273   1.7749  -7.0025   3.0275
 GG1  H42   H  HCH2   0   0.285   0.9691  -7.8248   1.7097
 GG1  H6    H  H      0   0.250   0.0617  -0.0484  -0.0116
 GG1  H13   H  HCR6   0   0.232  -1.0697  -7.6265   6.6816
 GG1  H15   H  HCR6   0   0.225   0.7955  -7.0450   5.1900
 GG1  H17   H  HCR6   0   0.238  -1.6736  -7.8705   1.7955
 GG1  H19   H  HCR6   0   0.234  -3.5352  -8.4294   3.2937
 GG1  H2    H  H      0   0.275  -0.3836  -2.1255  -1.1626
 GG1  H251  H  HCH3   0   0.249   0.1846  -4.1126  -2.1618
 GG1  H252  H  HCH3   0   0.248  -1.4804  -4.0404  -1.5492
 GG1  H253  H  HCH3   0   0.283  -0.7052  -5.5972  -1.8283
 GG1  H23   H  H      0   0.250   1.3276  -2.1919   3.4678
 GG1  H111  H  HCH2   0   0.273   2.2404   2.4442   4.4588
 GG1  H112  H  HCH2   0   0.267   1.9453   3.2843   2.9546
 GG1  H16   H  HCR6   0   0.221  -0.0138   4.6407   2.6843
 GG1  H18   H  HCR6   0   0.228  -2.0570   5.6249   3.6431
 GG1  H14   H  HCR6   0   0.225   0.2259   1.9239   5.9783
 GG1  H12   H  HCR6   0   0.230  -1.8155   2.9081   6.9397
 GG1  H9    H  HCR6   0   0.230  -2.9679   4.7634   5.7760
 GG1  C24   C  C      0   0.410  -3.5990  -8.4143   6.0223

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
 GG1  N1   C25   single    1.455  0.020  1.455
 GG1  N1   C3    aromatic  1.379  0.020  1.379
 GG1  N1   C1    aromatic  1.372  0.020  1.372
 GG1  C4   N6    single    1.468  0.020  1.468
 GG1  C4   C21   single    1.506  0.020  1.506
 GG1  C4   H41   single    0.970  0.020  1.090
 GG1  C4   H42   single    0.970  0.020  1.090
 GG1  C5   C22   aromatic  1.461  0.020  1.461
 GG1  C5   N6    aromatic  1.381  0.020  1.381
 GG1  C5   O2    double    1.214  0.020  1.214
 GG1  C6   C2    aromatic  1.377  0.020  1.377
 GG1  C6   C8    aromatic  1.402  0.020  1.402
 GG1  C6   H6    single    0.930  0.020  1.080
 GG1  C7   C26   triple    1.205  0.020  1.205
 GG1  C7   C8    single    1.424  0.020  1.424
 GG1  C8   C23   aromatic  1.388  0.020  1.388
 GG1  C10  C13   aromatic  1.391  0.020  1.391
 GG1  C10  C19   aromatic  1.393  0.020  1.393
 GG1  C10  C24   single    1.524  0.020  1.524
 GG1  C13  C15   aromatic  1.388  0.020  1.388
 GG1  C13  H13   single    0.930  0.020  1.080
 GG1  C15  C21   aromatic  1.390  0.020  1.390
 GG1  C15  H15   single    0.930  0.020  1.080
 GG1  C17  C21   aromatic  1.394  0.020  1.394
 GG1  C17  C19   aromatic  1.386  0.020  1.386
 GG1  C17  H17   single    0.930  0.020  1.080
 GG1  C20  C16   aromatic  1.389  0.020  1.389
 GG1  C20  C11   single    1.512  0.020  1.512
 GG1  C20  C14   aromatic  1.391  0.020  1.391
 GG1  C22  C3    aromatic  1.395  0.020  1.395
 GG1  C22  C23   aromatic  1.390  0.020  1.390
 GG1  C24  O6    deloc     1.245  0.020  1.245
 GG1  C24  O5    deloc     1.245  0.020  1.245
 GG1  C26  C11   single    1.457  0.020  1.457
 GG1  C19  H19   single    0.930  0.020  1.080
 GG1  N6   C1    aromatic  1.388  0.020  1.388
 GG1  C3   C2    aromatic  1.399  0.020  1.399
 GG1  C2   H2    single    0.930  0.020  1.080
 GG1  C25  H251  single    0.970  0.020  1.090
 GG1  C25  H252  single    0.970  0.020  1.090
 GG1  C25  H253  single    0.970  0.020  1.090
 GG1  C1   O1    double    1.215  0.020  1.215
 GG1  C23  H23   single    0.930  0.020  1.080
 GG1  C11  H111  single    0.970  0.020  1.090
 GG1  C11  H112  single    0.970  0.020  1.090
 GG1  C16  C18   aromatic  1.389  0.020  1.389
 GG1  C16  H16   single    0.930  0.020  1.080
 GG1  C18  C9    aromatic  1.386  0.020  1.386
 GG1  C18  H18   single    0.930  0.020  1.080
 GG1  C14  C12   aromatic  1.386  0.020  1.386
 GG1  C14  H14   single    0.930  0.020  1.080
 GG1  C12  C9    aromatic  1.388  0.020  1.388
 GG1  C12  H12   single    0.930  0.020  1.080
 GG1  C9   H9    single    0.930  0.020  1.080

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
 GG1  C1    N1   C25   118.39  3.000
 GG1  C1    N1   C3    122.77  3.000
 GG1  C25   N1   C3    118.85  3.000
 GG1  H42   C4   H41   107.25  3.000
 GG1  H42   C4   N6    107.71  3.000
 GG1  H41   C4   N6    107.91  3.000
 GG1  H42   C4   C21   110.64  3.000
 GG1  H41   C4   C21   110.67  3.000
 GG1  N6    C4   C21   112.45  3.000
 GG1  O2    C5   N6    121.17  3.000
 GG1  O2    C5   C22   123.30  3.000
 GG1  N6    C5   C22   115.53  3.000
 GG1  H6    C6   C2    118.97  3.000
 GG1  H6    C6   C8    119.45  3.000
 GG1  C2    C6   C8    121.57  3.000
 GG1  C26   C7   C8    180.00  3.000
 GG1  C23   C8   C7    121.24  3.000
 GG1  C23   C8   C6    118.13  3.000
 GG1  C7    C8   C6    120.63  3.000
 GG1  C19   C10  C24   120.94  3.000
 GG1  C24   C10  C13   120.97  3.000
 GG1  C19   C10  C13   118.09  3.000
 GG1  H13   C13  C15   119.68  3.000
 GG1  H13   C13  C10   119.34  3.000
 GG1  C15   C13  C10   120.98  3.000
 GG1  H15   C15  C21   119.62  3.000
 GG1  H15   C15  C13   119.59  3.000
 GG1  C21   C15  C13   120.79  3.000
 GG1  H17   C17  C19   119.45  3.000
 GG1  H17   C17  C21   119.94  3.000
 GG1  C19   C17  C21   120.61  3.000
 GG1  C14   C20  C16   119.02  3.000
 GG1  C14   C20  C11   120.21  3.000
 GG1  C16   C20  C11   120.77  3.000
 GG1  C17   C21  C15   118.43  3.000
 GG1  C17   C21  C4    120.77  3.000
 GG1  C15   C21  C4    120.80  3.000
 GG1  C23   C22  C3    120.71  3.000
 GG1  C23   C22  C5    119.46  3.000
 GG1  C3    C22  C5    119.84  3.000
 GG1  C11   C26  C7    180.00  3.000
 GG1  H19   C19  C17   119.65  3.000
 GG1  H19   C19  C10   119.24  3.000
 GG1  C17   C19  C10   121.10  3.000
 GG1  C1    N6   C5    125.12  3.000
 GG1  C1    N6   C4    117.93  3.000
 GG1  C5    N6   C4    116.95  3.000
 GG1  C2    C3   C22   118.71  3.000
 GG1  C2    C3   N1    121.57  3.000
 GG1  C22   C3   N1    119.73  3.000
 GG1  H2    C2   C3    121.38  3.000
 GG1  H2    C2   C6    118.53  3.000
 GG1  C3    C2   C6    120.09  3.000
 GG1  H253  C25  H252  108.51  3.000
 GG1  H253  C25  H251  108.61  3.000
 GG1  H252  C25  H251  109.23  3.000
 GG1  H253  C25  N1    109.69  3.000
 GG1  H252  C25  N1    110.36  3.000
 GG1  H251  C25  N1    110.39  3.000
 GG1  O1    C1   N6    121.01  3.000
 GG1  O1    C1   N1    121.97  3.000
 GG1  N6    C1   N1    117.02  3.000
 GG1  H23   C23  C22   119.11  3.000
 GG1  H23   C23  C8    120.09  3.000
 GG1  C22   C23  C8    120.80  3.000
 GG1  H112  C11  H111  106.19  3.000
 GG1  H112  C11  C26   109.05  3.000
 GG1  H111  C11  C26   109.03  3.000
 GG1  H112  C11  C20   110.11  3.000
 GG1  H111  C11  C20   110.07  3.000
 GG1  C26   C11  C20   112.21  3.000
 GG1  H16   C16  C18   119.70  3.000
 GG1  H16   C16  C20   119.74  3.000
 GG1  C18   C16  C20   120.56  3.000
 GG1  H18   C18  C9    120.16  3.000
 GG1  H18   C18  C16   119.74  3.000
 GG1  C9    C18  C16   120.10  3.000
 GG1  H14   C14  C12   119.78  3.000
 GG1  H14   C14  C20   119.68  3.000
 GG1  C12   C14  C20   120.54  3.000
 GG1  H12   C12  C9    120.10  3.000
 GG1  H12   C12  C14   119.77  3.000
 GG1  C9    C12  C14   120.13  3.000
 GG1  H9    C9   C12   120.16  3.000
 GG1  H9    C9   C18   120.19  3.000
 GG1  C12   C9   C18   119.64  3.000
 GG1  O5    C24  O6    127.12  3.000
 GG1  O5    C24  C10   116.41  3.000
 GG1  O6    C24  C10   116.47  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
 GG1  CONST_01  C5    C22  C3   N1      0.00   0.0  0
 GG1  CONST_02  C23   C22  C3   N1    180.00   0.0  0
 GG1  CONST_03  C6    C2   C3   N1    180.00   0.0  0
 GG1  CONST_04  C5    N6   C1   N1      0.00   0.0  0
 GG1  CONST_05  C2    C3   C22  C5    180.00   0.0  0
 GG1  CONST_06  C8    C23  C22  C5    180.00   0.0  0
 GG1  CONST_07  C22   C3   C2   C6      0.00   0.0  0
 GG1  CONST_08  C22   C23  C8   C6      0.00   0.0  0
 GG1  CONST_09  C3    C2   C6   C8      0.00   0.0  0
 GG1  CONST_10  C3    C22  C23  C8      0.00   0.0  0
 GG1  CONST_11  C21   C15  C13  C10     0.00   0.0  0
 GG1  CONST_12  C21   C17  C19  C10     0.00   0.0  0
 GG1  CONST_13  C17   C19  C10  C13     0.00   0.0  0
 GG1  CONST_14  C17   C21  C15  C13     0.00   0.0  0
 GG1  CONST_15  C19   C10  C13  C15     0.00   0.0  0
 GG1  CONST_16  C19   C17  C21  C15     0.00   0.0  0
 GG1  CONST_17  C9    C18  C16  C20     0.00   0.0  0
 GG1  CONST_18  C9    C12  C14  C20     0.00   0.0  0
 GG1  CONST_19  C1    N6   C5   C22     0.00   0.0  0
 GG1  CONST_20  C1    N1   C3   C22     0.00   0.0  0
 GG1  CONST_21  C3    C22  C5   N6      0.00   0.0  0
 GG1  CONST_22  C23   C22  C5   N6    180.00   0.0  0
 GG1  CONST_23  C3    N1   C1   N6      0.00   0.0  0
 GG1  CONST_24  C23   C8   C6   C2      0.00   0.0  0
 GG1  CONST_25  C1    N1   C3   C2    180.00   0.0  0
 GG1  CONST_26  C23   C22  C3   C2      0.00   0.0  0
 GG1  CONST_27  C12   C14  C20  C16     0.00   0.0  0
 GG1  CONST_28  C12   C9   C18  C16     0.00   0.0  0
 GG1  CONST_29  C14   C20  C16  C18     0.00   0.0  0
 GG1  CONST_30  C14   C12  C9   C18     0.00   0.0  0
 GG1  CONST_31  C4    N6   C1   N1    180.00   0.0  0
 GG1  CONST_32  C22   C5   N6   C4    180.00   0.0  0
 GG1  CONST_33  C13   C15  C21  C4    180.00   0.0  0
 GG1  CONST_34  C19   C17  C21  C4    180.00   0.0  0
 GG1  CONST_35  O1    C1   N6   C5    180.00   0.0  0
 GG1  CONST_36  C2    C6   C8   C7    180.00   0.0  0
 GG1  CONST_37  C22   C23  C8   C7    180.00   0.0  0
 GG1  CONST_38  C24   C10  C13  C15   180.00   0.0  0
 GG1  CONST_39  C24   C10  C19  C17   180.00   0.0  0
 GG1  CONST_40  C25   N1   C3   C22   180.00   0.0  0
 GG1  CONST_41  C25   N1   C1   N6    180.00   0.0  0
 GG1  CONST_42  C3    C22  C5   O2    180.00   0.0  0
 GG1  CONST_43  C23   C22  C5   O2      0.00   0.0  0
 GG1  CONST_44  C1    N6   C5   O2    180.00   0.0  0
 GG1  CONST_45  O1    C1   N1   C3    180.00   0.0  0
 GG1  CONST_46  C25   N1   C3   C2      0.00   0.0  0
 GG1  CONST_47  C18   C16  C20  C11   180.00   0.0  0
 GG1  CONST_48  C12   C14  C20  C11   180.00   0.0  0
 GG1  CONST_49  H2    C2   C3   N1      0.00   0.0  0
 GG1  CONST_50  H23   C23  C22  C5      0.00   0.0  0
 GG1  CONST_51  H15   C15  C13  C10   180.00   0.0  0
 GG1  CONST_52  H17   C17  C19  C10   180.00   0.0  0
 GG1  CONST_53  H19   C19  C10  C13   180.00   0.0  0
 GG1  CONST_54  H18   C18  C16  C20   180.00   0.0  0
 GG1  CONST_55  H12   C12  C14  C20   180.00   0.0  0
 GG1  CONST_56  H13   C13  C15  C21   180.00   0.0  0
 GG1  CONST_57  H6    C6   C2   C3    180.00   0.0  0
 GG1  CONST_58  H14   C14  C20  C16   180.00   0.0  0
 GG1  CONST_59  H9    C9   C18  C16   180.00   0.0  0
 GG1  CONST_60  H16   C16  C20  C14   180.00   0.0  0
 GG1  CONST_61  O2    C5   N6   C4      0.00   0.0  0
 GG1  CONST_62  O1    C1   N6   C4      0.00   0.0  0
 GG1  CONST_63  O1    C1   N1   C25     0.00   0.0  0
 GG1  Var_01    C21   C4   N6   C5     80.05  30.0  1
 GG1  Var_02    N6    C4   C21  C15  -108.08  30.0  1
 GG1  Var_03    O6    C24  C10  C13    -0.60  30.0  2
 GG1  Var_04    C16   C20  C11  C26  -101.85  30.0  1
 GG1  Var_05    H251  C25  N1   C3     62.00  30.0  2
 GG1  Var_06    C20   C11  C26  C7     20.03  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
 GG1  plan-1  C4   0.020
 GG1  plan-1  C10  0.020
 GG1  plan-1  C13  0.020
 GG1  plan-1  C15  0.020
 GG1  plan-1  C17  0.020
 GG1  plan-1  C21  0.020
 GG1  plan-1  C19  0.020
 GG1  plan-1  H13  0.020
 GG1  plan-1  H15  0.020
 GG1  plan-1  H17  0.020
 GG1  plan-1  H19  0.020
 GG1  plan-1  C24  0.020
 GG1  plan-2  C20  0.020
 GG1  plan-2  C11  0.020
 GG1  plan-2  C16  0.020
 GG1  plan-2  C18  0.020
 GG1  plan-2  C14  0.020
 GG1  plan-2  C12  0.020
 GG1  plan-2  C9   0.020
 GG1  plan-2  H16  0.020
 GG1  plan-2  H18  0.020
 GG1  plan-2  H14  0.020
 GG1  plan-2  H12  0.020
 GG1  plan-2  H9   0.020
 GG1  plan-3  N1   0.020
 GG1  plan-3  C4   0.020
 GG1  plan-3  C5   0.020
 GG1  plan-3  C6   0.020
 GG1  plan-3  C7   0.020
 GG1  plan-3  C8   0.020
 GG1  plan-3  C22  0.020
 GG1  plan-3  C26  0.020
 GG1  plan-3  N6   0.020
 GG1  plan-3  O2   0.020
 GG1  plan-3  C3   0.020
 GG1  plan-3  C2   0.020
 GG1  plan-3  C25  0.020
 GG1  plan-3  C1   0.020
 GG1  plan-3  O1   0.020
 GG1  plan-3  C23  0.020
 GG1  plan-3  H6   0.020
 GG1  plan-3  H2   0.020
 GG1  plan-3  H23  0.020
 GG1  plan-4  C10  0.020
 GG1  plan-4  O6   0.020
 GG1  plan-4  O5   0.020
 GG1  plan-4  C24  0.020

