# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 18 22:22:26 2020
#   Inital geometry file: a 148 line input string
#   Ligand name: N-({4-[(1S)-2-(2-amino-4-oxo-3,4-dihydroquinazolin-6-yl)-1-carboxyethyl]phenyl}carbonyl)-L-glutamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=Nc2ccc(C[C@H](C(O)=O)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(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
 NHS  NHS  'N-({4-[(1S)-2-(2-amino-4-oxo-3,4-dihydroquinazolin-6-yl)-1-carboxyethyl]phenyl}carbonyl)-L-glutamic acid'  ligand  57  35  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NHS
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
 NHS  N1    N  N     0  -0.521  -2.6296   1.7397  -4.8234
 NHS  C2    C  CR6   0   0.657  -3.7016   1.6504  -4.1000
 NHS  NA2   N  NH2   0  -0.831  -4.7799   2.4051  -4.3781
 NHS  N3    N  NR16  0  -0.718  -3.8265   0.7748  -3.0553
 NHS  C4    C  CR6   0   0.551  -2.8396  -0.0997  -2.6537
 NHS  O4    O  OC    0  -0.457  -3.0212  -0.8525  -1.7131
 NHS  C4A   C  CR66  0  -0.108  -1.6284  -0.0129  -3.4549
 NHS  C5    C  CR16  0  -0.322  -0.5311  -0.8306  -3.1729
 NHS  C6    C  CR6   0   0.127   0.6191  -0.7613  -3.9304
 NHS  C7    C  CR16  0  -0.284   0.6545   0.1573  -4.9919
 NHS  C8    C  CR16  0  -0.318  -0.4145   0.9729  -5.2820
 NHS  C8A   C  CR66  0   0.255  -1.5888   0.9100  -4.5133
 NHS  C9    C  CH2   0  -0.509   1.8276  -1.5900  -3.6012
 NHS  C10   C  CH1   0  -0.450   2.8398  -0.7795  -2.7769
 NHS  C11   C  CR6   0  -0.047   0.9468   0.6396   0.8252
 NHS  C12   C  CR16  0  -0.250   1.3240   1.5314  -0.1745
 NHS  C13   C  CR16  0  -0.288   1.9631   1.0787  -1.3160
 NHS  C14   C  CR6   0   0.147   2.2247  -0.2747  -1.4926
 NHS  C15   C  CR16  0  -0.269   1.8395  -1.1675  -0.4967
 NHS  C16   C  CR16  0  -0.272   1.2092  -0.7179   0.6509
 NHS  O     O  O     0  -0.479  -0.3234   2.2630   2.0014
 NHS  N     N  NH1   0  -0.665   0.2530   0.4105   3.1308
 NHS  CA    C  CH1   0  -0.178  -0.3843   0.8627   4.3394
 NHS  CB    C  CH2   0  -0.474  -0.4510  -0.2723   5.3639
 NHS  CG    C  CH2   0  -0.577  -1.3214  -1.4147   4.8651
 NHS  CD    C  C     0   0.555  -1.4633  -2.5253   5.8689
 NHS  OE1   O  O     0  -0.442  -0.9369  -2.5533   6.9530
 NHS  OE2   O  OH1   0  -0.595  -2.2518  -3.4941   5.4171
 NHS  CT    C  C     0   0.542   0.3028   2.0684   4.9642
 NHS  O1    O  O     0  -0.439  -0.2744   2.8522   5.6742
 NHS  O2    O  OH1   0  -0.582   1.5942   2.1271   4.6891
 NHS  CA1   C  C     0   0.564   4.0875  -1.5808  -2.4706
 NHS  OA1   O  OH1   0  -0.586   5.0489  -0.8098  -1.9809
 NHS  OA2   O  O     0  -0.431   4.2041  -2.7692  -2.6317
 NHS  HN21  H  HNH2  0   0.407  -4.6440   3.1654  -5.0231
 NHS  HN22  H  HNH2  0   0.410  -5.4996   2.5426  -3.6883
 NHS  HN3   H  HNR6  0   0.424  -4.6959   0.7425  -2.5376
 NHS  H5    H  HCR6  0   0.251  -0.5925  -1.5210  -2.3409
 NHS  H7    H  HCR6  0   0.254   1.5489   0.2239  -5.6013
 NHS  H8    H  HCR6  0   0.255  -0.3675   1.6725  -6.1067
 NHS  H91   H  HCH2  0   0.259   1.5307  -2.4837  -3.0498
 NHS  H92   H  HCH2  0   0.268   2.3115  -1.9292  -4.5196
 NHS  H10   H  HCH1  0   0.305   3.1543   0.0883  -3.3659
 NHS  H12   H  HCR6  0   0.260   1.1184   2.5872  -0.0595
 NHS  H13   H  HCR6  0   0.258   2.2499   1.7867  -2.0836
 NHS  H15   H  HCR6  0   0.264   2.0166  -2.2299  -0.6163
 NHS  H16   H  HCR6  0   0.254   0.9026  -1.4480   1.3893
 NHS  HN    H  HNH1  0   0.411   0.9208  -0.3408   3.2052
 NHS  HA    H  HCH1  0   0.295  -1.4042   1.1789   4.1082
 NHS  HB1   H  HCH2  0   0.262   0.5578  -0.6246   5.5930
 NHS  HB2   H  HCH2  0   0.274  -0.8649   0.1270   6.2906
 NHS  HG1   H  HCH2  0   0.290  -2.3218  -1.0484   4.6149
 NHS  HG2   H  HCH2  0   0.285  -0.9287  -1.8455   3.9394
 NHS  HOE2  H  HOH1  0   0.481  -2.3288  -4.1966   6.0798
 NHS  HO2   H  HOH1  0   0.487   1.9953   2.8903   5.1323
 NHS  HXT   H  HOH1  0   0.483   5.8300  -1.3437  -1.7708
 NHS  C     C  C     0   0.558   0.2441   1.1804   2.0229

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
 NHS  N1   C2    aromatic  1.296  0.020  1.296
 NHS  N1   C8A   aromatic  1.367  0.020  1.367
 NHS  C2   NA2   single    1.345  0.020  1.345
 NHS  C2   N3    aromatic  1.369  0.020  1.369
 NHS  NA2  HN21  single    0.890  0.020  1.040
 NHS  NA2  HN22  single    0.890  0.020  1.040
 NHS  N3   C4    aromatic  1.378  0.020  1.378
 NHS  N3   HN3   single    0.860  0.020  1.020
 NHS  C4   O4    double    1.218  0.020  1.218
 NHS  C4   C4A   aromatic  1.455  0.020  1.455
 NHS  C4A  C5    aromatic  1.397  0.020  1.397
 NHS  C4A  C8A   aromatic  1.405  0.020  1.405
 NHS  C5   C6    aromatic  1.379  0.020  1.379
 NHS  C5   H5    single    0.930  0.020  1.080
 NHS  C6   C7    aromatic  1.404  0.020  1.404
 NHS  C6   C9    single    1.502  0.020  1.502
 NHS  C7   C8    aromatic  1.376  0.020  1.376
 NHS  C7   H7    single    0.930  0.020  1.080
 NHS  C8   C8A   aromatic  1.405  0.020  1.405
 NHS  C8   H8    single    0.930  0.020  1.080
 NHS  C9   C10   single    1.537  0.020  1.537
 NHS  C9   H91   single    0.970  0.020  1.090
 NHS  C9   H92   single    0.970  0.020  1.090
 NHS  C10  C14   single    1.511  0.020  1.511
 NHS  C10  CA1   single    1.514  0.020  1.514
 NHS  C10  H10   single    0.970  0.020  1.090
 NHS  C11  C12   aromatic  1.392  0.020  1.392
 NHS  C11  C16   aromatic  1.394  0.020  1.394
 NHS  C11  C     single    1.490  0.020  1.490
 NHS  C12  C13   aromatic  1.384  0.020  1.384
 NHS  C12  H12   single    0.930  0.020  1.080
 NHS  C13  C14   aromatic  1.390  0.020  1.390
 NHS  C13  H13   single    0.930  0.020  1.080
 NHS  C14  C15   aromatic  1.392  0.020  1.392
 NHS  C15  C16   aromatic  1.384  0.020  1.384
 NHS  C15  H15   single    0.930  0.020  1.080
 NHS  C16  H16   single    0.930  0.020  1.080
 NHS  C    O     double    1.223  0.020  1.223
 NHS  C    N     single    1.349  0.020  1.349
 NHS  N    CA    single    1.439  0.020  1.439
 NHS  N    HN    single    0.860  0.020  1.020
 NHS  CA   CB    single    1.530  0.020  1.530
 NHS  CA   CT    single    1.522  0.020  1.522
 NHS  CA   HA    single    0.970  0.020  1.090
 NHS  CB   CG    single    1.520  0.020  1.520
 NHS  CB   HB1   single    0.970  0.020  1.090
 NHS  CB   HB2   single    0.970  0.020  1.090
 NHS  CG   CD    single    1.504  0.020  1.504
 NHS  CG   HG1   single    0.970  0.020  1.090
 NHS  CG   HG2   single    0.970  0.020  1.090
 NHS  CD   OE1   double    1.205  0.020  1.205
 NHS  CD   OE2   single    1.328  0.020  1.328
 NHS  OE2  HOE2  single    0.850  0.020  0.980
 NHS  CT   O1    double    1.205  0.020  1.205
 NHS  CT   O2    single    1.322  0.020  1.322
 NHS  O2   HO2   single    0.850  0.020  0.980
 NHS  CA1  OA1   single    1.326  0.020  1.326
 NHS  CA1  OA2   double    1.205  0.020  1.205
 NHS  OA1  HXT   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
 NHS  C8A   N1   C2    117.47  3.000
 NHS  N3    C2   NA2   116.33  3.000
 NHS  N3    C2   N1    123.05  3.000
 NHS  NA2   C2   N1    120.59  3.000
 NHS  HN22  NA2  HN21  115.64  3.000
 NHS  HN22  NA2  C2    120.54  3.000
 NHS  HN21  NA2  C2    116.63  3.000
 NHS  HN3   N3   C4    116.47  3.000
 NHS  HN3   N3   C2    119.28  3.000
 NHS  C4    N3   C2    124.25  3.000
 NHS  C4A   C4   O4    125.88  3.000
 NHS  C4A   C4   N3    113.44  3.000
 NHS  O4    C4   N3    120.67  3.000
 NHS  C8A   C4A  C5    120.96  3.000
 NHS  C8A   C4A  C4    118.52  3.000
 NHS  C5    C4A  C4    120.52  3.000
 NHS  H5    C5   C6    120.09  3.000
 NHS  H5    C5   C4A   118.92  3.000
 NHS  C6    C5   C4A   120.99  3.000
 NHS  C9    C6   C7    120.42  3.000
 NHS  C9    C6   C5    121.54  3.000
 NHS  C7    C6   C5    117.98  3.000
 NHS  H7    C7   C8    119.08  3.000
 NHS  H7    C7   C6    119.07  3.000
 NHS  C8    C7   C6    121.85  3.000
 NHS  H8    C8   C8A   118.82  3.000
 NHS  H8    C8   C7    120.67  3.000
 NHS  C8A   C8   C7    120.51  3.000
 NHS  C8    C8A  C4A   117.72  3.000
 NHS  C8    C8A  N1    119.03  3.000
 NHS  C4A   C8A  N1    123.26  3.000
 NHS  H92   C9   H91   106.92  3.000
 NHS  H92   C9   C10   108.85  3.000
 NHS  H91   C9   C10   109.88  3.000
 NHS  H92   C9   C6    110.09  3.000
 NHS  H91   C9   C6    110.11  3.000
 NHS  C10   C9   C6    110.90  3.000
 NHS  H10   C10  CA1   106.95  3.000
 NHS  H10   C10  C14   108.02  3.000
 NHS  CA1   C10  C14   109.90  3.000
 NHS  H10   C10  C9    108.58  3.000
 NHS  CA1   C10  C9    111.86  3.000
 NHS  C14   C10  C9    111.35  3.000
 NHS  C     C11  C16   122.87  3.000
 NHS  C     C11  C12   118.20  3.000
 NHS  C16   C11  C12   118.90  3.000
 NHS  H12   C12  C13   119.64  3.000
 NHS  H12   C12  C11   119.84  3.000
 NHS  C13   C12  C11   120.52  3.000
 NHS  H13   C13  C14   119.78  3.000
 NHS  H13   C13  C12   119.53  3.000
 NHS  C14   C13  C12   120.68  3.000
 NHS  C15   C14  C13   118.79  3.000
 NHS  C15   C14  C10   120.43  3.000
 NHS  C13   C14  C10   120.67  3.000
 NHS  H15   C15  C16   118.97  3.000
 NHS  H15   C15  C14   120.31  3.000
 NHS  C16   C15  C14   120.72  3.000
 NHS  H16   C16  C15   118.38  3.000
 NHS  H16   C16  C11   121.21  3.000
 NHS  C15   C16  C11   120.38  3.000
 NHS  HN    N    CA    117.76  3.000
 NHS  HN    N    C     119.36  3.000
 NHS  CA    N    C     120.49  3.000
 NHS  HA    CA   CT    106.20  3.000
 NHS  HA    CA   CB    108.40  3.000
 NHS  CT    CA   CB    109.41  3.000
 NHS  HA    CA   N     109.07  3.000
 NHS  CT    CA   N     113.19  3.000
 NHS  CB    CA   N     110.39  3.000
 NHS  HB2   CB   HB1   106.87  3.000
 NHS  HB2   CB   CG    109.67  3.000
 NHS  HB1   CB   CG    110.79  3.000
 NHS  HB2   CB   CA    108.29  3.000
 NHS  HB1   CB   CA    109.83  3.000
 NHS  CG    CB   CA    111.26  3.000
 NHS  HG2   CG   HG1   105.45  3.000
 NHS  HG2   CG   CD    107.93  3.000
 NHS  HG1   CG   CD    108.28  3.000
 NHS  HG2   CG   CB    111.59  3.000
 NHS  HG1   CG   CB    110.29  3.000
 NHS  CD    CG   CB    112.96  3.000
 NHS  OE2   CD   OE1   123.25  3.000
 NHS  OE2   CD   CG    111.57  3.000
 NHS  OE1   CD   CG    125.19  3.000
 NHS  HOE2  OE2  CD    110.08  3.000
 NHS  O2    CT   O1    124.18  3.000
 NHS  O2    CT   CA    113.01  3.000
 NHS  O1    CT   CA    122.75  3.000
 NHS  HO2   O2   CT    110.12  3.000
 NHS  OA2   CA1  OA1   123.55  3.000
 NHS  OA2   CA1  C10   125.07  3.000
 NHS  OA1   CA1  C10   111.37  3.000
 NHS  HXT   OA1  CA1   110.13  3.000
 NHS  N     C    O     121.52  3.000
 NHS  N     C    C11   116.73  3.000
 NHS  O     C    C11   121.74  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
 NHS  CONST_01  C4    N3   C2   N1      0.00   0.0  0
 NHS  CONST_02  C4    C4A  C8A  N1      0.00   0.0  0
 NHS  CONST_03  C5    C4A  C8A  N1    180.00   0.0  0
 NHS  CONST_04  C7    C8   C8A  N1    180.00   0.0  0
 NHS  CONST_05  C4A   C8A  N1   C2      0.00   0.0  0
 NHS  CONST_06  C8    C8A  N1   C2    180.00   0.0  0
 NHS  CONST_07  C4A   C4   N3   C2      0.00   0.0  0
 NHS  CONST_08  C8A   N1   C2   N3      0.00   0.0  0
 NHS  CONST_09  C5    C4A  C4   N3    180.00   0.0  0
 NHS  CONST_10  C8A   C4A  C4   N3      0.00   0.0  0
 NHS  CONST_11  C6    C5   C4A  C4    180.00   0.0  0
 NHS  CONST_12  C8    C8A  C4A  C4    180.00   0.0  0
 NHS  CONST_13  C7    C6   C5   C4A     0.00   0.0  0
 NHS  CONST_14  C7    C8   C8A  C4A     0.00   0.0  0
 NHS  CONST_15  C8    C8A  C4A  C5      0.00   0.0  0
 NHS  CONST_16  C8    C7   C6   C5      0.00   0.0  0
 NHS  CONST_17  C8A   C4A  C5   C6      0.00   0.0  0
 NHS  CONST_18  C8A   C8   C7   C6      0.00   0.0  0
 NHS  CONST_19  C14   C13  C12  C11     0.00   0.0  0
 NHS  CONST_20  C14   C15  C16  C11     0.00   0.0  0
 NHS  CONST_21  C15   C16  C11  C12     0.00   0.0  0
 NHS  CONST_22  C15   C14  C13  C12     0.00   0.0  0
 NHS  CONST_23  C16   C11  C12  C13     0.00   0.0  0
 NHS  CONST_24  C16   C15  C14  C13     0.00   0.0  0
 NHS  CONST_25  O4    C4   N3   C2    180.00   0.0  0
 NHS  CONST_26  C8A   N1   C2   NA2   180.00   0.0  0
 NHS  CONST_27  C4    N3   C2   NA2   180.00   0.0  0
 NHS  CONST_28  C5    C4A  C4   O4      0.00   0.0  0
 NHS  CONST_29  C8A   C4A  C4   O4    180.00   0.0  0
 NHS  CONST_30  C9    C6   C5   C4A   180.00   0.0  0
 NHS  CONST_31  C9    C6   C7   C8    180.00   0.0  0
 NHS  CONST_32  C12   C13  C14  C10   180.00   0.0  0
 NHS  CONST_33  C16   C15  C14  C10   180.00   0.0  0
 NHS  CONST_34  C     C11  C12  C13   180.00   0.0  0
 NHS  CONST_35  C     C11  C16  C15   180.00   0.0  0
 NHS  CONST_36  HN3   N3   C2   N1    180.00   0.0  0
 NHS  CONST_37  H8    C8   C8A  N1      0.00   0.0  0
 NHS  CONST_38  H5    C5   C4A  C4      0.00   0.0  0
 NHS  CONST_39  H7    C7   C6   C5    180.00   0.0  0
 NHS  CONST_40  H13   C13  C12  C11   180.00   0.0  0
 NHS  CONST_41  H15   C15  C16  C11   180.00   0.0  0
 NHS  CONST_42  H16   C16  C11  C12   180.00   0.0  0
 NHS  CONST_43  H12   C12  C13  C14   180.00   0.0  0
 NHS  CONST_44  HN21  NA2  C2   N1      0.00   0.0  0
 NHS  CONST_46  CA    N    C    C11   180.00   0.0  0
 NHS  CONST_48  CA    N    C    O       0.00   0.0  0
 NHS  CONST_49  HXT   OA1  CA1  C10   180.00   0.0  0
 NHS  CONST_50  HO2   O2   CT   CA    180.00   0.0  0
 NHS  CONST_51  HOE2  OE2  CD   CG    180.00   0.0  0
 NHS  Var_01    C10   C9   C6   C5    -96.83  30.0  2
 NHS  Var_02    O     C    C11  C12    20.30  30.0  2
 NHS  Var_03    CD    CG   CB   CA   -177.44  30.0  3
 NHS  Var_04    OE1   CD   CG   CB     -1.36  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
 NHS  chir_01  C10  C9  C14  CA1  negativ
 NHS  chir_02  CA   N   CB   CT   negativ

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
 NHS  plan-1  C10   0.020
 NHS  plan-1  C11   0.020
 NHS  plan-1  C12   0.020
 NHS  plan-1  C13   0.020
 NHS  plan-1  C14   0.020
 NHS  plan-1  C15   0.020
 NHS  plan-1  C16   0.020
 NHS  plan-1  H12   0.020
 NHS  plan-1  H13   0.020
 NHS  plan-1  H15   0.020
 NHS  plan-1  H16   0.020
 NHS  plan-1  C     0.020
 NHS  plan-2  CG    0.020
 NHS  plan-2  CD    0.020
 NHS  plan-2  OE1   0.020
 NHS  plan-2  OE2   0.020
 NHS  plan-2  HOE2  0.020
 NHS  plan-3  CA    0.020
 NHS  plan-3  CT    0.020
 NHS  plan-3  O1    0.020
 NHS  plan-3  O2    0.020
 NHS  plan-3  HO2   0.020
 NHS  plan-4  C10   0.020
 NHS  plan-4  CA1   0.020
 NHS  plan-4  OA1   0.020
 NHS  plan-4  OA2   0.020
 NHS  plan-4  HXT   0.020
 NHS  plan-5  N1    0.020
 NHS  plan-5  C2    0.020
 NHS  plan-5  NA2   0.020
 NHS  plan-5  N3    0.020
 NHS  plan-5  C4    0.020
 NHS  plan-5  O4    0.020
 NHS  plan-5  C4A   0.020
 NHS  plan-5  C5    0.020
 NHS  plan-5  C6    0.020
 NHS  plan-5  C7    0.020
 NHS  plan-5  C8    0.020
 NHS  plan-5  C8A   0.020
 NHS  plan-5  C9    0.020
 NHS  plan-5  HN3   0.020
 NHS  plan-5  H5    0.020
 NHS  plan-5  H7    0.020
 NHS  plan-5  H8    0.020
 NHS  plan-6  C11   0.020
 NHS  plan-6  O     0.020
 NHS  plan-6  N     0.020
 NHS  plan-6  CA    0.020
 NHS  plan-6  HN    0.020
 NHS  plan-6  C     0.020
 NHS  plan-7  C2    0.020
 NHS  plan-7  NA2   0.020
 NHS  plan-7  HN21  0.020
 NHS  plan-7  HN22  0.020

