# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 14:52:24 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  54  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  -2.6292   1.6086  -4.8995
 NHS  C2    C  CR6    0   0.651  -3.6958   1.5459  -4.1677
 NHS  NA2   N  NH2    0  -0.832  -4.7871   2.2725  -4.4792
 NHS  N3    N  NR16   0  -0.718  -3.8071   0.7242  -3.0785
 NHS  C4    C  CR6    0   0.548  -2.8112  -0.1225  -2.6398
 NHS  O4    O  OC     0  -0.458  -2.9863  -0.8328  -1.6652
 NHS  C4A   C  CR66   0  -0.107  -1.6027  -0.0624  -3.4471
 NHS  C5    C  CR16   0  -0.322  -0.4942  -0.8508  -3.1265
 NHS  C6    C  CR6    0   0.132   0.6567  -0.8064  -3.8868
 NHS  C7    C  CR16   0  -0.287   0.6754   0.0589  -4.9925
 NHS  C8    C  CR16   0  -0.320  -0.4051   0.8447  -5.3234
 NHS  C8A   C  CR66   0   0.249  -1.5767   0.8063  -4.5507
 NHS  C9    C  CH2    0  -0.506   1.8800  -1.5916  -3.5119
 NHS  C10   C  CH1    0  -0.414   2.8689  -0.7466  -2.6907
 NHS  C11   C  C      0  -0.050   0.8296   0.6343   0.8584
 NHS  C12   C  C1     0  -0.256   1.1287   1.5133  -0.1781
 NHS  C13   C  C1     0  -0.294   1.8143   1.0765  -1.2995
 NHS  C14   C  C      0   0.139   2.2052  -0.2526  -1.4322
 NHS  C15   C  C1     0  -0.279   1.8944  -1.1331  -0.3966
 NHS  C16   C  C1     0  -0.281   1.2201  -0.6984   0.7323
 NHS  O     O  O      0  -0.506  -0.6504   2.1420   1.9318
 NHS  N     N  NH1    0  -0.636   0.1909   0.4616   3.1764
 NHS  CA    C  CH1    0  -0.182  -0.4068   0.9151   4.4116
 NHS  CB    C  CH2    0  -0.449  -0.3810  -0.2117   5.4449
 NHS  CG    C  CH2    0  -0.577  -1.1565  -1.4509   5.0261
 NHS  CD    C  C      0   0.412  -1.2141  -2.5795   6.0719
 NHS  OE1   O  O      0  -0.609  -0.5690  -2.4295   7.1283
 NHS  OE2   O  OC    -1  -0.633  -1.9106  -3.5713   5.7677
 NHS  CT    C  C      0   0.411   0.2850   2.1796   4.9821
 NHS  O1    O  O      0  -0.621  -0.3602   2.7771   5.8676
 NHS  O2    O  OC    -1  -0.601   1.4128   2.4704   4.5488
 NHS  CA1   C  C      0   0.421   4.1746  -1.5042  -2.3425
 NHS  OA1   O  OC    -1  -0.605   5.1756  -0.7919  -2.1368
 NHS  OA2   O  O      0  -0.598   4.1156  -2.7471  -2.2706
 NHS  HN21  H  HNH2   0   0.405  -4.6585   3.0012  -5.1612
 NHS  HN22  H  HNH2   0   0.408  -5.4872   2.4565  -3.7800
 NHS  HN3   H  HNR6   0   0.423  -4.6755   0.7067  -2.5587
 NHS  H5    H  HCR6   0   0.247  -0.5452  -1.4990  -2.2605
 NHS  H7    H  HCR6   0   0.249   1.5690   0.1087  -5.6045
 NHS  H8    H  HCR6   0   0.251  -0.3673   1.5032  -6.1820
 NHS  H91   H  HCH2   0   0.240   1.5967  -2.4765  -2.9403
 NHS  H92   H  HCH2   0   0.241   2.3842  -1.9466  -4.4145
 NHS  H10   H  HCH1   0   0.234   3.1443   0.1295  -3.2871
 NHS  H12   H  H      0   0.246   0.8228   2.5489  -0.1075
 NHS  H13   H  H      0   0.241   2.0321   1.7783  -2.0959
 NHS  H15   H  H      0   0.248   2.1743  -2.1761  -0.4799
 NHS  H16   H  H      0   0.245   0.9778  -1.4233   1.5001
 NHS  HN    H  HNH1   0   0.389   0.9485  -0.1978   3.2517
 NHS  HA    H  HCH1   0   0.223  -1.4512   1.1668   4.2061
 NHS  HB1   H  HCH2   0   0.211   0.6585  -0.4747   5.6680
 NHS  HB2   H  HCH2   0   0.227  -0.7963   0.1843   6.3724
 NHS  HG1   H  HCH2   0   0.218  -2.1831  -1.1687   4.7652
 NHS  HG2   H  HCH2   0   0.221  -0.7397  -1.8708   4.1035
 NHS  C     C  C      0   0.533   0.0668   1.1521   2.0341

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  1.295  0.020  1.295
 NHS  N1   C8A   aromatic  1.369  0.020  1.369
 NHS  C2   NA2   single    1.348  0.020  1.348
 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  1.379  0.020  1.379
 NHS  N3   HN3   single    0.860  0.020  1.020
 NHS  C4   O4    double    1.219  0.020  1.219
 NHS  C4   C4A   aromatic  1.455  0.020  1.455
 NHS  C4A  C5    aromatic  1.398  0.020  1.398
 NHS  C4A  C8A   aromatic  1.405  0.020  1.405
 NHS  C5   C6    aromatic  1.380  0.020  1.380
 NHS  C5   H5    single    0.930  0.020  1.080
 NHS  C6   C7    aromatic  1.404  0.020  1.404
 NHS  C6   C9    single    1.501  0.020  1.501
 NHS  C7   C8    aromatic  1.376  0.020  1.376
 NHS  C7   H7    single    0.930  0.020  1.080
 NHS  C8   C8A   aromatic  1.404  0.020  1.404
 NHS  C8   H8    single    0.930  0.020  1.080
 NHS  C9   C10   single    1.538  0.020  1.538
 NHS  C9   H91   single    0.970  0.020  1.090
 NHS  C9   H92   single    0.970  0.020  1.090
 NHS  C10  C14   single    1.506  0.020  1.506
 NHS  C10  CA1   single    1.549  0.020  1.549
 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    1.494  0.020  1.494
 NHS  C12  C13   aromatic  1.385  0.020  1.385
 NHS  C12  H12   single    0.930  0.020  1.080
 NHS  C13  C14   aromatic  1.392  0.020  1.392
 NHS  C13  H13   single    0.930  0.020  1.080
 NHS  C14  C15   aromatic  1.394  0.020  1.394
 NHS  C15  C16   aromatic  1.385  0.020  1.385
 NHS  C15  H15   single    0.930  0.020  1.080
 NHS  C16  H16   single    0.930  0.020  1.080
 NHS  C    O     double    1.227  0.020  1.227
 NHS  C    N     single    1.341  0.020  1.341
 NHS  N    CA    single    1.445  0.020  1.445
 NHS  N    HN    single    0.890  0.020  1.040
 NHS  CA   CB    single    1.529  0.020  1.529
 NHS  CA   CT    single    1.550  0.020  1.550
 NHS  CA   HA    single    0.970  0.020  1.090
 NHS  CB   CG    single    1.521  0.020  1.521
 NHS  CB   HB1   single    0.970  0.020  1.090
 NHS  CB   HB2   single    0.970  0.020  1.090
 NHS  CG   CD    single    1.540  0.020  1.540
 NHS  CG   HG1   single    0.970  0.020  1.090
 NHS  CG   HG2   single    0.970  0.020  1.090
 NHS  CD   OE1   deloc     1.247  0.020  1.247
 NHS  CD   OE2   deloc     1.249  0.020  1.249
 NHS  CT   O1    deloc     1.248  0.020  1.248
 NHS  CT   O2    deloc     1.243  0.020  1.243
 NHS  CA1  OA1   deloc     1.246  0.020  1.246
 NHS  CA1  OA2   deloc     1.246  0.020  1.246

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    117.45  3.000
 NHS  N3    C2   NA2   116.21  3.000
 NHS  N3    C2   N1    123.07  3.000
 NHS  NA2   C2   N1    120.68  3.000
 NHS  HN22  NA2  HN21  115.30  3.000
 NHS  HN22  NA2  C2    120.09  3.000
 NHS  HN21  NA2  C2    116.33  3.000
 NHS  HN3   N3   C4    116.46  3.000
 NHS  HN3   N3   C2    119.26  3.000
 NHS  C4    N3   C2    124.26  3.000
 NHS  C4A   C4   O4    125.97  3.000
 NHS  C4A   C4   N3    113.47  3.000
 NHS  O4    C4   N3    120.57  3.000
 NHS  C8A   C4A  C5    120.96  3.000
 NHS  C8A   C4A  C4    118.48  3.000
 NHS  C5    C4A  C4    120.56  3.000
 NHS  H5    C5   C6    119.94  3.000
 NHS  H5    C5   C4A   118.93  3.000
 NHS  C6    C5   C4A   121.13  3.000
 NHS  C9    C6   C7    120.54  3.000
 NHS  C9    C6   C5    121.68  3.000
 NHS  C7    C6   C5    117.69  3.000
 NHS  H7    C7   C8    119.02  3.000
 NHS  H7    C7   C6    118.93  3.000
 NHS  C8    C7   C6    122.06  3.000
 NHS  H8    C8   C8A   118.83  3.000
 NHS  H8    C8   C7    120.70  3.000
 NHS  C8A   C8   C7    120.47  3.000
 NHS  C8    C8A  C4A   117.69  3.000
 NHS  C8    C8A  N1    119.04  3.000
 NHS  C4A   C8A  N1    123.27  3.000
 NHS  H92   C9   H91   106.80  3.000
 NHS  H92   C9   C10   108.82  3.000
 NHS  H91   C9   C10   109.44  3.000
 NHS  H92   C9   C6    109.84  3.000
 NHS  H91   C9   C6    110.09  3.000
 NHS  C10   C9   C6    111.71  3.000
 NHS  H10   C10  CA1   107.56  3.000
 NHS  H10   C10  C14   107.67  3.000
 NHS  CA1   C10  C14   110.12  3.000
 NHS  H10   C10  C9    108.09  3.000
 NHS  CA1   C10  C9    113.15  3.000
 NHS  C14   C10  C9    110.06  3.000
 NHS  C     C11  C16   123.05  3.000
 NHS  C     C11  C12   118.49  3.000
 NHS  C16   C11  C12   118.44  3.000
 NHS  H12   C12  C13   119.64  3.000
 NHS  H12   C12  C11   119.68  3.000
 NHS  C13   C12  C11   120.68  3.000
 NHS  H13   C13  C14   119.47  3.000
 NHS  H13   C13  C12   119.36  3.000
 NHS  C14   C13  C12   121.16  3.000
 NHS  C15   C14  C13   118.01  3.000
 NHS  C15   C14  C10   120.78  3.000
 NHS  C13   C14  C10   121.11  3.000
 NHS  H15   C15  C16   119.39  3.000
 NHS  H15   C15  C14   119.56  3.000
 NHS  C16   C15  C14   121.04  3.000
 NHS  H16   C16  C15   118.46  3.000
 NHS  H16   C16  C11   120.85  3.000
 NHS  C15   C16  C11   120.67  3.000
 NHS  HN    N    CA    116.92  3.000
 NHS  HN    N    C     118.07  3.000
 NHS  CA    N    C     121.89  3.000
 NHS  HA    CA   CT    107.91  3.000
 NHS  HA    CA   CB    108.22  3.000
 NHS  CT    CA   CB    110.18  3.000
 NHS  HA    CA   N     107.85  3.000
 NHS  CT    CA   N     112.70  3.000
 NHS  CB    CA   N     109.84  3.000
 NHS  HB2   CB   HB1   105.98  3.000
 NHS  HB2   CB   CG    109.62  3.000
 NHS  HB1   CB   CG    110.15  3.000
 NHS  HB2   CB   CA    107.50  3.000
 NHS  HB1   CB   CA    109.31  3.000
 NHS  CG    CB   CA    113.94  3.000
 NHS  HG2   CG   HG1   104.74  3.000
 NHS  HG2   CG   CD    107.77  3.000
 NHS  HG1   CG   CD    108.38  3.000
 NHS  HG2   CG   CB    110.49  3.000
 NHS  HG1   CG   CB    109.47  3.000
 NHS  CD    CG   CB    115.43  3.000
 NHS  OE2   CD   OE1   126.17  3.000
 NHS  OE2   CD   CG    115.93  3.000
 NHS  OE1   CD   CG    117.90  3.000
 NHS  O2    CT   O1    127.20  3.000
 NHS  O2    CT   CA    117.88  3.000
 NHS  O1    CT   CA    114.90  3.000
 NHS  OA2   CA1  OA1   126.78  3.000
 NHS  OA2   CA1  C10   117.44  3.000
 NHS  OA1   CA1  C10   115.77  3.000
 NHS  N     C    O     122.74  3.000
 NHS  N     C    C11   116.41  3.000
 NHS  O     C    C11   120.83  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  Var_01    C10   C9   C6   C5    -94.75  30.0  2
 NHS  Var_02    O     C    C11  C12    23.78  30.0  2
 NHS  Var_03    CD    CG   CB   CA   -176.97  30.0  3
 NHS  Var_04    OE1   CD   CG   CB     -4.09  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-3  CA    0.020
 NHS  plan-3  CT    0.020
 NHS  plan-3  O1    0.020
 NHS  plan-3  O2    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-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

