# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 08:08:08 2022
#   Inital geometry file: a 145 line input string
#   Ligand name: N-({4-[(1R)-2-(2-amino-4-hydroxyquinazolin-6-yl)-1-carboxyethyl]phenyl}carbonyl)-L-glutamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(O)c2cc(C[C@@H](C(O)=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
 NHR  NHR  'N-({4-[(1R)-2-(2-amino-4-hydroxyquinazolin-6-yl)-1-carboxyethyl]phenyl}carbonyl)-L-glutamic acid'  ligand  54  35  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_NHR
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
 NHR  N1    N  N      0  -0.510  37.2036  22.5185   6.5702
 NHR  C2    C  CR6    0   0.521  35.9416  22.1788   6.6965
 NHR  NA2   N  NH2    0  -0.820  35.3538  22.3126   7.9041
 NHR  N3    N  N      0  -0.474  35.1481  21.6671   5.7235
 NHR  C4    C  CR6    0   0.488  35.6765  21.4755   4.5543
 NHR  O4    O  OH1    0  -0.579  34.8472  20.9842   3.6434
 NHR  C4A   C  CR66   0  -0.091  37.0466  21.7734   4.2692
 NHR  C8A   C  CR66   0   0.251  37.7649  22.3157   5.3578
 NHR  C8    C  CR16   0  -0.311  39.1181  22.6564   5.1486
 NHR  C7    C  CR16   0  -0.276  39.7084  22.4498   3.9302
 NHR  C9    C  CH2    0  -0.502  39.6893  21.6151   1.5336
 NHR  C10   C  CH1    0  -0.490  40.2157  20.1716   1.4437
 NHR  CA1   C  C      0   0.437  40.7984  19.8304   0.0407
 NHR  OA1   O  O      0  -0.593  40.3055  20.4390  -0.9278
 NHR  C6    C  CR6    0   0.139  39.0032  21.8947   2.8407
 NHR  C5    C  CR16   0  -0.378  37.6813  21.5703   3.0291
 NHR  C16   C  CR16   0  -0.295  43.2616  20.2950   3.7101
 NHR  C11   C  CR6    0  -0.046  42.8569  19.5155   4.7953
 NHR  C17   C  C      0   0.502  43.6983  19.3607   6.0230
 NHR  O17   O  O      0  -0.498  43.1801  19.2708   7.1315
 NHR  C12   C  CR16   0  -0.262  41.5974  18.9268   4.7571
 NHR  C13   C  CR16   0  -0.307  40.7721  19.1005   3.6562
 NHR  C14   C  CR6    0   0.194  41.1626  19.8829   2.5734
 NHR  C15   C  CR16   0  -0.282  42.4249  20.4742   2.6216
 NHR  N     N  NH1    0  -0.628  45.0210  19.3392   5.8227
 NHR  CA    C  CH1    0  -0.233  45.9984  19.4424   6.8899
 NHR  C     C  C      0   0.422  45.9316  18.2496   7.8870
 NHR  O     O  O      0  -0.599  46.2747  18.4968   9.0592
 NHR  CB    C  CH2    0  -0.412  45.9885  20.8270   7.5439
 NHR  CG    C  CH2    0  -0.554  45.9215  21.9762   6.5388
 NHR  CD    C  C      0   0.400  47.0092  21.9093   5.4523
 NHR  OE1   O  O      0  -0.609  46.6406  21.9675   4.2581
 NHR  OE2   O  OC    -1  -0.612  48.1876  21.8051   5.8536
 NHR  OT    O  OC    -1  -0.606  45.6114  17.1441   7.4156
 NHR  OA2   O  OC    -1  -0.587  41.6693  18.9431   0.0060
 NHR  HNA1  H  HNH2   0   0.393  34.3516  22.2634   7.9613
 NHR  HNA2  H  HNH2   0   0.391  35.8236  22.8546   8.6085
 NHR  H4O   H  HOH1   0   0.494  35.2681  20.8699   2.7833
 NHR  H8    H  HCR6   0   0.252  39.6779  23.0834   5.9709
 NHR  H7    H  HCR6   0   0.253  40.7495  22.7176   3.7946
 NHR  H91   H  HCH2   0   0.236  40.5137  22.3191   1.3901
 NHR  H92   H  HCH2   0   0.245  38.9935  21.7744   0.7097
 NHR  H101  H  HCH1   0   0.251  39.3449  19.5128   1.5652
 NHR  H5    H  HCR6   0   0.244  37.1405  21.1449   2.1894
 NHR  H161  H  HCR6   0   0.244  44.2199  20.8035   3.7221
 NHR  H121  H  HCR6   0   0.245  41.2565  18.3285   5.5925
 NHR  H131  H  HCR6   0   0.241  39.7932  18.6353   3.6495
 NHR  H151  H  HCR6   0   0.242  42.7540  21.1053   1.8044
 NHR  HN    H  HNH1   0   0.392  45.3617  19.4194   4.8797
 NHR  HA    H  HCH1   0   0.242  46.9643  19.3378   6.3842
 NHR  HB1   H  HCH2   0   0.207  45.1516  20.9111   8.2400
 NHR  HB2   H  HCH2   0   0.209  46.8933  20.9215   8.1448
 NHR  HG1   H  HCH2   0   0.199  44.9314  22.0206   6.0802
 NHR  HG2   H  HCH2   0   0.217  46.0406  22.9152   7.0918

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
 NHR  N1   C2    aromatic  1.313  0.020  1.313
 NHR  N1   C8A   aromatic  1.351  0.020  1.351
 NHR  C2   NA2   single    1.350  0.020  1.350
 NHR  C2   N3    aromatic  1.356  0.020  1.356
 NHR  NA2  HNA1  single    0.890  0.020  1.040
 NHR  NA2  HNA2  single    0.890  0.020  1.040
 NHR  N3   C4    aromatic  1.297  0.020  1.297
 NHR  C4   O4    single    1.326  0.020  1.326
 NHR  C4   C4A   aromatic  1.431  0.020  1.431
 NHR  O4   H4O   single    0.850  0.020  0.980
 NHR  C4A  C8A   aromatic  1.412  0.020  1.412
 NHR  C4A  C5    aromatic  1.408  0.020  1.408
 NHR  C8A  C8    aromatic  1.411  0.020  1.411
 NHR  C8   C7    aromatic  1.370  0.020  1.370
 NHR  C8   H8    single    0.930  0.020  1.080
 NHR  C7   C6    aromatic  1.412  0.020  1.412
 NHR  C7   H7    single    0.930  0.020  1.080
 NHR  C9   C10   single    1.539  0.020  1.539
 NHR  C9   C6    single    1.502  0.020  1.502
 NHR  C9   H91   single    0.970  0.020  1.090
 NHR  C9   H92   single    0.970  0.020  1.090
 NHR  C10  CA1   single    1.557  0.020  1.557
 NHR  C10  C14   single    1.502  0.020  1.502
 NHR  C10  H101  single    0.970  0.020  1.090
 NHR  CA1  OA1   deloc     1.246  0.020  1.246
 NHR  CA1  OA2   deloc     1.244  0.020  1.244
 NHR  C6   C5    aromatic  1.374  0.020  1.374
 NHR  C5   H5    single    0.930  0.020  1.080
 NHR  C16  C11   aromatic  1.396  0.020  1.396
 NHR  C16  C15   aromatic  1.385  0.020  1.385
 NHR  C16  H161  single    0.930  0.020  1.080
 NHR  C11  C17   single    1.496  0.020  1.496
 NHR  C11  C12   aromatic  1.391  0.020  1.391
 NHR  C17  O17   double    1.227  0.020  1.227
 NHR  C17  N     single    1.338  0.020  1.338
 NHR  C12  C13   aromatic  1.387  0.020  1.387
 NHR  C12  H121  single    0.930  0.020  1.080
 NHR  C13  C14   aromatic  1.392  0.020  1.392
 NHR  C13  H131  single    0.930  0.020  1.080
 NHR  C14  C15   aromatic  1.395  0.020  1.395
 NHR  C15  H151  single    0.930  0.020  1.080
 NHR  N    CA    single    1.451  0.020  1.451
 NHR  N    HN    single    0.860  0.020  1.020
 NHR  CA   C     single    1.556  0.020  1.556
 NHR  CA   CB    single    1.531  0.020  1.531
 NHR  CA   HA    single    0.970  0.020  1.090
 NHR  C    O     deloc     1.246  0.020  1.246
 NHR  C    OT    deloc     1.244  0.020  1.244
 NHR  CB   CG    single    1.528  0.020  1.528
 NHR  CB   HB1   single    0.970  0.020  1.090
 NHR  CB   HB2   single    0.970  0.020  1.090
 NHR  CG   CD    single    1.539  0.020  1.539
 NHR  CG   HG1   single    0.970  0.020  1.090
 NHR  CG   HG2   single    0.970  0.020  1.090
 NHR  CD   OE1   deloc     1.251  0.020  1.251
 NHR  CD   OE2   deloc     1.249  0.020  1.249

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
 NHR  C8A   N1   C2    116.53  3.000
 NHR  N3    C2   NA2   115.13  3.000
 NHR  N3    C2   N1    126.24  3.000
 NHR  NA2   C2   N1    118.62  3.000
 NHR  HNA2  NA2  HNA1  116.91  3.000
 NHR  HNA2  NA2  C2    118.48  3.000
 NHR  HNA1  NA2  C2    118.71  3.000
 NHR  C4    N3   C2    117.65  3.000
 NHR  C4A   C4   O4    122.62  3.000
 NHR  C4A   C4   N3    122.60  3.000
 NHR  O4    C4   N3    114.77  3.000
 NHR  H4O   O4   C4    112.56  3.000
 NHR  C5    C4A  C8A   120.33  3.000
 NHR  C5    C4A  C4    125.25  3.000
 NHR  C8A   C4A  C4    114.42  3.000
 NHR  C8    C8A  C4A   117.79  3.000
 NHR  C8    C8A  N1    119.68  3.000
 NHR  C4A   C8A  N1    122.53  3.000
 NHR  H8    C8   C7    120.82  3.000
 NHR  H8    C8   C8A   118.59  3.000
 NHR  C7    C8   C8A   120.58  3.000
 NHR  H7    C7   C6    118.73  3.000
 NHR  H7    C7   C8    119.22  3.000
 NHR  C6    C7   C8    122.05  3.000
 NHR  H92   C9   H91   106.74  3.000
 NHR  H92   C9   C6    109.80  3.000
 NHR  H91   C9   C6    109.79  3.000
 NHR  H92   C9   C10   108.13  3.000
 NHR  H91   C9   C10   109.78  3.000
 NHR  C6    C9   C10   112.43  3.000
 NHR  H101  C10  C14   107.53  3.000
 NHR  H101  C10  CA1   105.36  3.000
 NHR  C14   C10  CA1   113.55  3.000
 NHR  H101  C10  C9    106.55  3.000
 NHR  C14   C10  C9    110.60  3.000
 NHR  CA1   C10  C9    112.72  3.000
 NHR  OA2   CA1  OA1   127.15  3.000
 NHR  OA2   CA1  C10   116.33  3.000
 NHR  OA1   CA1  C10   116.45  3.000
 NHR  C5    C6   C9    120.98  3.000
 NHR  C5    C6   C7    117.88  3.000
 NHR  C9    C6   C7    121.10  3.000
 NHR  H5    C5   C6    117.75  3.000
 NHR  H5    C5   C4A   120.88  3.000
 NHR  C6    C5   C4A   121.36  3.000
 NHR  H161  C16  C15   118.80  3.000
 NHR  H161  C16  C11   120.61  3.000
 NHR  C15   C16  C11   120.55  3.000
 NHR  C12   C11  C17   119.21  3.000
 NHR  C12   C11  C16   118.52  3.000
 NHR  C17   C11  C16   122.18  3.000
 NHR  N     C17  O17   123.48  3.000
 NHR  N     C17  C11   115.77  3.000
 NHR  O17   C17  C11   120.75  3.000
 NHR  H121  C12  C13   119.63  3.000
 NHR  H121  C12  C11   119.86  3.000
 NHR  C13   C12  C11   120.51  3.000
 NHR  H131  C13  C14   119.34  3.000
 NHR  H131  C13  C12   119.25  3.000
 NHR  C14   C13  C12   121.40  3.000
 NHR  C15   C14  C13   117.74  3.000
 NHR  C15   C14  C10   121.00  3.000
 NHR  C13   C14  C10   121.08  3.000
 NHR  H151  C15  C14   119.72  3.000
 NHR  H151  C15  C16   118.99  3.000
 NHR  C14   C15  C16   121.28  3.000
 NHR  HN    N    CA    117.11  3.000
 NHR  HN    N    C17   118.29  3.000
 NHR  CA    N    C17   123.70  3.000
 NHR  HA    CA   CB    106.81  3.000
 NHR  HA    CA   C     105.10  3.000
 NHR  CB    CA   C     114.78  3.000
 NHR  HA    CA   N     104.34  3.000
 NHR  CB    CA   N     111.97  3.000
 NHR  C     CA   N     112.82  3.000
 NHR  OT    C    O     127.14  3.000
 NHR  OT    C    CA    116.71  3.000
 NHR  O     C    CA    116.03  3.000
 NHR  HB2   CB   HB1   106.15  3.000
 NHR  HB2   CB   CG    109.49  3.000
 NHR  HB1   CB   CG    109.14  3.000
 NHR  HB2   CB   CA    107.96  3.000
 NHR  HB1   CB   CA    110.30  3.000
 NHR  CG    CB   CA    113.54  3.000
 NHR  HG2   CG   HG1   105.99  3.000
 NHR  HG2   CG   CD    108.46  3.000
 NHR  HG1   CG   CD    110.25  3.000
 NHR  HG2   CG   CB    107.92  3.000
 NHR  HG1   CG   CB    110.27  3.000
 NHR  CD    CG   CB    113.62  3.000
 NHR  OE2   CD   OE1   126.05  3.000
 NHR  OE2   CD   CG    116.33  3.000
 NHR  OE1   CD   CG    117.62  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
 NHR  CONST_01  C4    N3   C2   N1     0.00   0.0  0
 NHR  CONST_02  C4    C4A  C8A  N1     0.00   0.0  0
 NHR  CONST_03  C5    C4A  C8A  N1   180.00   0.0  0
 NHR  CONST_04  C7    C8   C8A  N1   180.00   0.0  0
 NHR  CONST_05  C4A   C8A  N1   C2     0.00   0.0  0
 NHR  CONST_06  C8    C8A  N1   C2   180.00   0.0  0
 NHR  CONST_07  C4A   C4   N3   C2     0.00   0.0  0
 NHR  CONST_08  C8A   N1   C2   N3     0.00   0.0  0
 NHR  CONST_09  C8A   C4A  C4   N3     0.00   0.0  0
 NHR  CONST_10  C5    C4A  C4   N3   180.00   0.0  0
 NHR  CONST_11  C8    C8A  C4A  C4   180.00   0.0  0
 NHR  CONST_12  C6    C5   C4A  C4   180.00   0.0  0
 NHR  CONST_13  C7    C8   C8A  C4A    0.00   0.0  0
 NHR  CONST_14  C7    C6   C5   C4A    0.00   0.0  0
 NHR  CONST_15  C6    C5   C4A  C8A    0.00   0.0  0
 NHR  CONST_16  C6    C7   C8   C8A    0.00   0.0  0
 NHR  CONST_17  C5    C4A  C8A  C8     0.00   0.0  0
 NHR  CONST_18  C5    C6   C7   C8     0.00   0.0  0
 NHR  CONST_19  C13   C12  C11  C16    0.00   0.0  0
 NHR  CONST_20  C13   C14  C15  C16    0.00   0.0  0
 NHR  CONST_21  C14   C15  C16  C11    0.00   0.0  0
 NHR  CONST_22  C14   C13  C12  C11    0.00   0.0  0
 NHR  CONST_23  C15   C16  C11  C12    0.00   0.0  0
 NHR  CONST_24  C15   C14  C13  C12    0.00   0.0  0
 NHR  CONST_25  O4    C4   N3   C2   180.00   0.0  0
 NHR  CONST_26  C8A   N1   C2   NA2  180.00   0.0  0
 NHR  CONST_27  C4    N3   C2   NA2  180.00   0.0  0
 NHR  CONST_28  C8A   C4A  C4   O4   180.00   0.0  0
 NHR  CONST_29  C5    C4A  C4   O4     0.00   0.0  0
 NHR  CONST_30  C9    C6   C5   C4A  180.00   0.0  0
 NHR  CONST_31  C9    C6   C7   C8   180.00   0.0  0
 NHR  CONST_32  C12   C13  C14  C10  180.00   0.0  0
 NHR  CONST_33  C16   C15  C14  C10  180.00   0.0  0
 NHR  CONST_34  C15   C16  C11  C17  180.00   0.0  0
 NHR  CONST_35  C13   C12  C11  C17  180.00   0.0  0
 NHR  CONST_36  H8    C8   C8A  N1     0.00   0.0  0
 NHR  CONST_37  H5    C5   C4A  C4     0.00   0.0  0
 NHR  CONST_38  H7    C7   C8   C8A  180.00   0.0  0
 NHR  CONST_39  H121  C12  C11  C16  180.00   0.0  0
 NHR  CONST_40  H151  C15  C16  C11  180.00   0.0  0
 NHR  CONST_41  H131  C13  C12  C11  180.00   0.0  0
 NHR  CONST_42  H161  C16  C11  C12  180.00   0.0  0
 NHR  CONST_43  HNA1  NA2  C2   N1   180.00   0.0  0
 NHR  CONST_44  HNA2  NA2  C2   N1     0.00   0.0  0
 NHR  CONST_45  CA    N    C17  C11  180.00   0.0  0
 NHR  CONST_46  HN    N    C17  C11    0.00   0.0  0
 NHR  CONST_47  CA    N    C17  O17    0.00   0.0  0
 NHR  Var_01    C10   C9   C6   C7    93.33  30.0  1
 NHR  Var_02    O17   C17  C11  C16  144.65  30.0  2
 NHR  Var_03    CD    CG   CB   CA   -53.00  30.0  3
 NHR  Var_04    OE1   CD   CG   CB   127.12  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
 NHR  chir_01  C10  C9  CA1  C14  negativ
 NHR  chir_02  CA   N   C    CB   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
 NHR  plan-1  C10   0.020
 NHR  plan-1  C16   0.020
 NHR  plan-1  C11   0.020
 NHR  plan-1  C17   0.020
 NHR  plan-1  C12   0.020
 NHR  plan-1  C13   0.020
 NHR  plan-1  C14   0.020
 NHR  plan-1  C15   0.020
 NHR  plan-1  H161  0.020
 NHR  plan-1  H121  0.020
 NHR  plan-1  H131  0.020
 NHR  plan-1  H151  0.020
 NHR  plan-2  CG    0.020
 NHR  plan-2  CD    0.020
 NHR  plan-2  OE1   0.020
 NHR  plan-2  OE2   0.020
 NHR  plan-3  N1    0.020
 NHR  plan-3  C2    0.020
 NHR  plan-3  NA2   0.020
 NHR  plan-3  N3    0.020
 NHR  plan-3  C4    0.020
 NHR  plan-3  O4    0.020
 NHR  plan-3  C4A   0.020
 NHR  plan-3  C8A   0.020
 NHR  plan-3  C8    0.020
 NHR  plan-3  C7    0.020
 NHR  plan-3  C9    0.020
 NHR  plan-3  C6    0.020
 NHR  plan-3  C5    0.020
 NHR  plan-3  H8    0.020
 NHR  plan-3  H7    0.020
 NHR  plan-3  H5    0.020
 NHR  plan-4  C11   0.020
 NHR  plan-4  C17   0.020
 NHR  plan-4  O17   0.020
 NHR  plan-4  N     0.020
 NHR  plan-4  CA    0.020
 NHR  plan-4  HN    0.020
 NHR  plan-5  C2    0.020
 NHR  plan-5  NA2   0.020
 NHR  plan-5  HNA1  0.020
 NHR  plan-5  HNA2  0.020
 NHR  plan-6  C10   0.020
 NHR  plan-6  CA1   0.020
 NHR  plan-6  OA1   0.020
 NHR  plan-6  OA2   0.020
 NHR  plan-7  CA    0.020
 NHR  plan-7  C     0.020
 NHR  plan-7  O     0.020
 NHR  plan-7  OT    0.020

