# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 14:13:29 2020
#   Inital geometry file: a 141 line input string
#   Ligand name: N-(4-{[(2-amino-4-hydroxyquinazolin-6-yl)methyl](formyl)amino}benzoyl)-L-glutamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(O)c2cc(CN(C=O)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2n1
#
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
 6DD  6DD  'N-(4-{[(2-amino-4-hydroxyquinazolin-6-yl)methyl](formyl)amino}benzoyl)-L-glutamic acid'  ligand  53  34  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6DD
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
 6DD  C5   C  CR16   0  -0.361  -3.9406  -0.7407  -0.9903
 6DD  C4A  C  CR66   0  -0.095  -4.3894   0.5831  -0.8229
 6DD  C4   C  CR6    0   0.497  -4.5865   1.5243  -1.8809
 6DD  O4   O  OH1    0  -0.578  -4.3688   1.2243  -3.1526
 6DD  N3   N  N      0  -0.476  -4.9920   2.7379  -1.6687
 6DD  C2   C  CR6    0   0.534  -5.2329   3.1067  -0.3867
 6DD  NA2  N  NH2    0  -0.819  -5.6788   4.3646  -0.2263
 6DD  N1   N  N      0  -0.513  -5.0948   2.3463   0.6787
 6DD  C8A  C  CR66   0   0.261  -4.6748   1.0833   0.4665
 6DD  C8   C  CR16   0  -0.311  -4.5090   0.2109   1.5671
 6DD  C7   C  CR16   0  -0.273  -4.0823  -1.0739   1.3771
 6DD  C6   C  CR6    0   0.121  -3.7896  -1.5723   0.0890
 6DD  C9   C  CH2    0  -0.419  -3.3026  -2.9843  -0.0695
 6DD  N10  N  NT     0  -0.526  -2.0196  -3.1810   0.5974
 6DD  CA1  C  C1     0   0.237  -1.9025  -4.0277   1.6503
 6DD  OA1  O  O      0  -0.465  -2.8149  -4.6578   2.1451
 6DD  C14  C  CR6    0   0.354  -0.9101  -2.4202   0.1717
 6DD  C15  C  CR16   0  -0.276  -0.6212  -2.2963  -1.1848
 6DD  C16  C  CR16   0  -0.269   0.4555  -1.5344  -1.5992
 6DD  C13  C  CR16   0  -0.285  -0.1099  -1.7630   1.1009
 6DD  C12  C  CR16   0  -0.288   0.9896  -1.0317   0.6808
 6DD  C11  C  CR6    0  -0.045   1.2866  -0.9088  -0.6732
 6DD  C    C  C      0   0.535   2.4290  -0.0859  -1.1767
 6DD  O    O  O      0  -0.502   2.3728   0.4575  -2.2742
 6DD  N    N  NH1    0  -0.633   3.4740   0.0356  -0.3497
 6DD  CA   C  CH1    0  -0.181   4.6819   0.7340  -0.7315
 6DD  CT   C  C      0   0.410   5.4851  -0.0172  -1.8233
 6DD  O2   O  O      0  -0.601   5.2481  -1.2263  -1.9856
 6DD  O1   O  OC    -1  -0.619   6.3361   0.6733  -2.4192
 6DD  CB   C  CH2    0  -0.453   5.5518   0.9566   0.5066
 6DD  CG   C  CH2    0  -0.579   4.8741   1.7918   1.5818
 6DD  CD   C  C      0   0.413   5.7241   2.0880   2.8300
 6DD  OE2  O  O      0  -0.608   6.9200   1.7356   2.8197
 6DD  OE1  O  OC    -1  -0.633   5.1356   2.6753   3.7628
 6DD  H1   H  HCR6   0   0.252  -3.7006  -1.1298  -1.9741
 6DD  H3   H  HNH2   0   0.398  -5.6419   5.0047  -0.9994
 6DD  H4   H  HNH2   0   0.397  -5.7423   4.7507   0.6991
 6DD  H5   H  HCR6   0   0.261  -4.7303   0.5817   2.5594
 6DD  H6   H  HCR6   0   0.260  -3.9722  -1.7277   2.2345
 6DD  H7   H  HCH2   0   0.294  -4.0084  -3.6866   0.3716
 6DD  H8   H  HCH2   0   0.279  -3.2180  -3.2456  -1.1251
 6DD  H9   H  H      0   0.224  -0.8690  -4.1032   2.0165
 6DD  H10  H  HCR6   0   0.274  -1.2263  -2.8031  -1.9242
 6DD  H11  H  HCR6   0   0.263   0.6630  -1.4420  -2.6568
 6DD  H12  H  HCR6   0   0.282  -0.3571  -1.7956   2.1540
 6DD  H13  H  HCR6   0   0.264   1.5810  -0.5169   1.4274
 6DD  H14  H  HNH1   0   0.394   3.5424  -0.6059   0.4243
 6DD  H15  H  HCH1   0   0.226   4.3956   1.7123  -1.1288
 6DD  H17  H  HCH2   0   0.213   5.8503  -0.0156   0.9140
 6DD  H18  H  HCH2   0   0.229   6.4715   1.4462   0.1856
 6DD  H19  H  HCH2   0   0.223   4.5611   2.7500   1.1490
 6DD  H20  H  HCH2   0   0.219   3.9442   1.3143   1.9063
 6DD  H2   H  HOH1   0   0.496  -4.0998   0.3071  -3.2775

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
 6DD  CG   CB   single    1.521  0.020  1.521
 6DD  CG   CD   single    1.539  0.020  1.539
 6DD  CB   CA   single    1.529  0.020  1.529
 6DD  O    C    double    1.226  0.020  1.226
 6DD  CD   OE2  deloc     1.247  0.020  1.247
 6DD  CD   OE1  deloc     1.250  0.020  1.250
 6DD  C    C11  single    1.495  0.020  1.495
 6DD  C    N    single    1.338  0.020  1.338
 6DD  C16  C15  aromatic  1.383  0.020  1.383
 6DD  C16  C11  aromatic  1.393  0.020  1.393
 6DD  O4   C4   single    1.325  0.020  1.325
 6DD  N3   C4   aromatic  1.297  0.020  1.297
 6DD  N3   C2   aromatic  1.356  0.020  1.356
 6DD  CA   N    single    1.447  0.020  1.447
 6DD  CA   CT   single    1.550  0.020  1.550
 6DD  NA2  C2   single    1.344  0.020  1.344
 6DD  C15  C14  aromatic  1.392  0.020  1.392
 6DD  C11  C12  aromatic  1.392  0.020  1.392
 6DD  O2   CT   deloc     1.243  0.020  1.243
 6DD  C4   C4A  aromatic  1.430  0.020  1.430
 6DD  C2   N1   aromatic  1.316  0.020  1.316
 6DD  OA1  CA1  double    1.214  0.020  1.214
 6DD  CT   O1   deloc     1.247  0.020  1.247
 6DD  C4A  C5   aromatic  1.408  0.020  1.408
 6DD  C4A  C8A  aromatic  1.412  0.020  1.412
 6DD  N1   C8A  aromatic  1.348  0.020  1.348
 6DD  C14  N10  single    1.411  0.020  1.411
 6DD  C14  C13  aromatic  1.391  0.020  1.391
 6DD  C12  C13  aromatic  1.386  0.020  1.386
 6DD  CA1  N10  single    1.356  0.020  1.356
 6DD  C5   C6   aromatic  1.371  0.020  1.371
 6DD  C8A  C8   aromatic  1.414  0.020  1.414
 6DD  N10  C9   single    1.459  0.020  1.459
 6DD  C6   C7   aromatic  1.412  0.020  1.412
 6DD  C6   C9   single    1.502  0.020  1.502
 6DD  C8   C7   aromatic  1.367  0.020  1.367
 6DD  C5   H1   single    0.930  0.020  1.080
 6DD  NA2  H3   single    0.890  0.020  1.040
 6DD  NA2  H4   single    0.890  0.020  1.040
 6DD  C8   H5   single    0.930  0.020  1.080
 6DD  C7   H6   single    0.930  0.020  1.080
 6DD  C9   H7   single    0.970  0.020  1.090
 6DD  C9   H8   single    0.970  0.020  1.090
 6DD  CA1  H9   single    0.930  0.020  1.080
 6DD  C15  H10  single    0.930  0.020  1.080
 6DD  C16  H11  single    0.930  0.020  1.080
 6DD  C13  H12  single    0.930  0.020  1.080
 6DD  C12  H13  single    0.930  0.020  1.080
 6DD  N    H14  single    0.860  0.020  1.020
 6DD  CA   H15  single    0.970  0.020  1.090
 6DD  CB   H17  single    0.970  0.020  1.090
 6DD  CB   H18  single    0.970  0.020  1.090
 6DD  CG   H19  single    0.970  0.020  1.090
 6DD  CG   H20  single    0.970  0.020  1.090
 6DD  O4   H2   single    0.850  0.020  0.980

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
 6DD  H1   C5   C6   118.17  3.000
 6DD  H1   C5   C4A  121.04  3.000
 6DD  C6   C5   C4A  120.79  3.000
 6DD  C8A  C4A  C4   114.50  3.000
 6DD  C8A  C4A  C5   120.40  3.000
 6DD  C4   C4A  C5   125.10  3.000
 6DD  N3   C4   O4   114.86  3.000
 6DD  N3   C4   C4A  122.55  3.000
 6DD  O4   C4   C4A  122.60  3.000
 6DD  H2   O4   C4   112.68  3.000
 6DD  C2   N3   C4   117.70  3.000
 6DD  N1   C2   NA2  118.61  3.000
 6DD  N1   C2   N3   126.14  3.000
 6DD  NA2  C2   N3   115.24  3.000
 6DD  H4   NA2  H3   117.80  3.000
 6DD  H4   NA2  C2   119.37  3.000
 6DD  H3   NA2  C2   119.50  3.000
 6DD  C8A  N1   C2   116.53  3.000
 6DD  C8   C8A  N1   119.48  3.000
 6DD  C8   C8A  C4A  117.93  3.000
 6DD  N1   C8A  C4A  122.59  3.000
 6DD  H5   C8   C7   120.89  3.000
 6DD  H5   C8   C8A  118.57  3.000
 6DD  C7   C8   C8A  120.54  3.000
 6DD  H6   C7   C6   119.19  3.000
 6DD  H6   C7   C8   119.25  3.000
 6DD  C6   C7   C8   121.55  3.000
 6DD  C9   C6   C7   119.69  3.000
 6DD  C9   C6   C5   121.53  3.000
 6DD  C7   C6   C5   118.77  3.000
 6DD  H8   C9   H7   106.73  3.000
 6DD  H8   C9   N10  109.99  3.000
 6DD  H7   C9   N10  107.32  3.000
 6DD  H8   C9   C6   110.63  3.000
 6DD  H7   C9   C6   110.69  3.000
 6DD  N10  C9   C6   111.31  3.000
 6DD  C14  N10  CA1  120.20  3.000
 6DD  CA1  N10  C9   120.99  3.000
 6DD  C14  N10  C9   118.74  3.000
 6DD  H9   CA1  OA1  122.35  3.000
 6DD  H9   CA1  N10  112.51  3.000
 6DD  OA1  CA1  N10  125.14  3.000
 6DD  C13  C14  C15  119.29  3.000
 6DD  C13  C14  N10  120.36  3.000
 6DD  C15  C14  N10  120.33  3.000
 6DD  H10  C15  C16  119.28  3.000
 6DD  H10  C15  C14  120.55  3.000
 6DD  C16  C15  C14  120.17  3.000
 6DD  H11  C16  C11  119.82  3.000
 6DD  H11  C16  C15  119.31  3.000
 6DD  C11  C16  C15  120.87  3.000
 6DD  H12  C13  C12  119.48  3.000
 6DD  H12  C13  C14  120.29  3.000
 6DD  C12  C13  C14  120.21  3.000
 6DD  H13  C12  C11  120.82  3.000
 6DD  H13  C12  C13  118.38  3.000
 6DD  C11  C12  C13  120.72  3.000
 6DD  C    C11  C12  122.64  3.000
 6DD  C12  C11  C16  118.68  3.000
 6DD  C    C11  C16  118.64  3.000
 6DD  N    C    O    123.28  3.000
 6DD  N    C    C11  116.01  3.000
 6DD  O    C    C11  120.69  3.000
 6DD  H14  N    CA   116.96  3.000
 6DD  H14  N    C    118.03  3.000
 6DD  CA   N    C    122.20  3.000
 6DD  H15  CA   CB   108.22  3.000
 6DD  H15  CA   CT   108.25  3.000
 6DD  CB   CA   CT   110.24  3.000
 6DD  H15  CA   N    108.00  3.000
 6DD  CT   CA   N    112.63  3.000
 6DD  CB   CA   N    109.37  3.000
 6DD  O1   CT   O2   127.32  3.000
 6DD  O1   CT   CA   114.95  3.000
 6DD  O2   CT   CA   117.70  3.000
 6DD  H18  CB   H17  106.15  3.000
 6DD  H18  CB   CG   109.73  3.000
 6DD  H17  CB   CG   110.23  3.000
 6DD  H18  CB   CA   107.87  3.000
 6DD  H17  CB   CA   109.08  3.000
 6DD  CG   CB   CA   113.50  3.000
 6DD  H20  CG   H19  104.81  3.000
 6DD  H20  CG   CD   108.23  3.000
 6DD  H19  CG   CD   108.03  3.000
 6DD  H20  CG   CB   110.41  3.000
 6DD  H19  CG   CB   109.14  3.000
 6DD  CD   CG   CB   115.66  3.000
 6DD  OE1  CD   OE2  126.21  3.000
 6DD  OE1  CD   CG   115.83  3.000
 6DD  OE2  CD   CG   117.95  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
 6DD  CONST_01  N3   C4   C4A  C5    180.00   0.0  0
 6DD  CONST_02  N1   C8A  C4A  C5    180.00   0.0  0
 6DD  CONST_03  C8   C8A  C4A  C5      0.00   0.0  0
 6DD  CONST_04  C8   C7   C6   C5      0.00   0.0  0
 6DD  CONST_05  C2   N3   C4   C4A     0.00   0.0  0
 6DD  CONST_06  C7   C6   C5   C4A     0.00   0.0  0
 6DD  CONST_07  C2   N1   C8A  C4A     0.00   0.0  0
 6DD  CONST_08  C7   C8   C8A  C4A     0.00   0.0  0
 6DD  CONST_09  N1   C2   N3   C4      0.00   0.0  0
 6DD  CONST_10  C6   C5   C4A  C4    180.00   0.0  0
 6DD  CONST_11  N1   C8A  C4A  C4      0.00   0.0  0
 6DD  CONST_12  C8   C8A  C4A  C4    180.00   0.0  0
 6DD  CONST_13  C8A  C4A  C4   N3      0.00   0.0  0
 6DD  CONST_14  C8A  N1   C2   N3      0.00   0.0  0
 6DD  CONST_15  C8   C8A  N1   C2    180.00   0.0  0
 6DD  CONST_16  C7   C8   C8A  N1    180.00   0.0  0
 6DD  CONST_17  C6   C5   C4A  C8A     0.00   0.0  0
 6DD  CONST_18  C6   C7   C8   C8A     0.00   0.0  0
 6DD  CONST_19  C11  C16  C15  C14     0.00   0.0  0
 6DD  CONST_20  C11  C12  C13  C14     0.00   0.0  0
 6DD  CONST_21  C12  C11  C16  C15     0.00   0.0  0
 6DD  CONST_22  C12  C13  C14  C15     0.00   0.0  0
 6DD  CONST_23  C13  C14  C15  C16     0.00   0.0  0
 6DD  CONST_24  C13  C12  C11  C16     0.00   0.0  0
 6DD  CONST_25  O4   C4   C4A  C5      0.00   0.0  0
 6DD  CONST_26  C9   C6   C5   C4A   180.00   0.0  0
 6DD  CONST_27  NA2  C2   N3   C4    180.00   0.0  0
 6DD  CONST_28  C2   N3   C4   O4    180.00   0.0  0
 6DD  CONST_29  C8A  C4A  C4   O4    180.00   0.0  0
 6DD  CONST_30  C8A  N1   C2   NA2   180.00   0.0  0
 6DD  CONST_31  C9   C6   C7   C8    180.00   0.0  0
 6DD  CONST_32  C16  C15  C14  N10   180.00   0.0  0
 6DD  CONST_33  C12  C13  C14  N10   180.00   0.0  0
 6DD  CONST_34  C    C11  C16  C15   180.00   0.0  0
 6DD  CONST_35  C    C11  C12  C13   180.00   0.0  0
 6DD  CONST_36  H6   C7   C6   C5    180.00   0.0  0
 6DD  CONST_37  H5   C8   C8A  C4A   180.00   0.0  0
 6DD  CONST_38  H1   C5   C4A  C4      0.00   0.0  0
 6DD  CONST_39  H11  C16  C15  C14   180.00   0.0  0
 6DD  CONST_40  H13  C12  C13  C14   180.00   0.0  0
 6DD  CONST_41  H12  C13  C14  C15   180.00   0.0  0
 6DD  CONST_42  H10  C15  C14  C13   180.00   0.0  0
 6DD  CONST_47  H3   NA2  C2   N3      0.00   0.0  0
 6DD  CONST_48  H4   NA2  C2   N3    180.00   0.0  0
 6DD  CONST_49  C14  N10  CA1  OA1   180.00   0.0  0
 6DD  CONST_50  CA   N    C    C11   180.00   0.0  0
 6DD  CONST_52  H9   CA1  N10  C14     0.00   0.0  0
 6DD  CONST_53  OA1  CA1  N10  C9      0.00   0.0  0
 6DD  CONST_54  CA   N    C    O       0.00   0.0  0
 6DD  Var_01    N10  C9   C6   C5    116.02  30.0  2
 6DD  Var_02    C14  N10  C9   C6    -61.10  30.0  1
 6DD  Var_03    O    C    C11  C16    27.73  30.0  2
 6DD  Var_04    CD   CG   CB   CA   -177.95  30.0  2
 6DD  Var_05    OE2  CD   CG   CB      6.30  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
 6DD  chir_01  CA  CB  N  CT  positiv

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
 6DD  plan-1  N10  0.020
 6DD  plan-1  C14  0.020
 6DD  plan-1  C15  0.020
 6DD  plan-1  C16  0.020
 6DD  plan-1  C13  0.020
 6DD  plan-1  C12  0.020
 6DD  plan-1  C11  0.020
 6DD  plan-1  C    0.020
 6DD  plan-1  H10  0.020
 6DD  plan-1  H11  0.020
 6DD  plan-1  H12  0.020
 6DD  plan-1  H13  0.020
 6DD  plan-2  CA   0.020
 6DD  plan-2  CT   0.020
 6DD  plan-2  O2   0.020
 6DD  plan-2  O1   0.020
 6DD  plan-3  CG   0.020
 6DD  plan-3  CD   0.020
 6DD  plan-3  OE2  0.020
 6DD  plan-3  OE1  0.020
 6DD  plan-4  C5   0.020
 6DD  plan-4  C4A  0.020
 6DD  plan-4  C4   0.020
 6DD  plan-4  O4   0.020
 6DD  plan-4  N3   0.020
 6DD  plan-4  C2   0.020
 6DD  plan-4  NA2  0.020
 6DD  plan-4  N1   0.020
 6DD  plan-4  C8A  0.020
 6DD  plan-4  C8   0.020
 6DD  plan-4  C7   0.020
 6DD  plan-4  C6   0.020
 6DD  plan-4  C9   0.020
 6DD  plan-4  H1   0.020
 6DD  plan-4  H5   0.020
 6DD  plan-4  H6   0.020
 6DD  plan-5  C9   0.020
 6DD  plan-5  N10  0.020
 6DD  plan-5  CA1  0.020
 6DD  plan-5  OA1  0.020
 6DD  plan-5  C14  0.020
 6DD  plan-5  H9   0.020
 6DD  plan-6  C11  0.020
 6DD  plan-6  C    0.020
 6DD  plan-6  O    0.020
 6DD  plan-6  N    0.020
 6DD  plan-6  CA   0.020
 6DD  plan-6  H14  0.020
 6DD  plan-7  C2   0.020
 6DD  plan-7  NA2  0.020
 6DD  plan-7  H3   0.020
 6DD  plan-7  H4   0.020

