# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 24 11:20:37 2020
#   Inital geometry file: a 240 line input string
#   Ligand name: N-{(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc3ccccc3)C(N)=O
#
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
 0ZS  0ZS  N-{(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide  peptide  99  51  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0ZS
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
 0ZS  O1    O  O      0  -0.512   6.9467  -1.5311  -0.3065
 0ZS  C     C  C      0   0.769   6.8508  -0.4355  -0.8190
 0ZS  O2    O  O2     0  -0.506   7.7653   0.1369  -1.6036
 0ZS  CT    C  CT     0   0.193   9.0342  -0.4960  -1.9077
 0ZS  C1    C  CH3    0  -0.670   8.8246  -1.7646  -2.7261
 0ZS  C2    C  CH3    0  -0.661   9.7480   0.5503  -2.7554
 0ZS  C3    C  CH3    0  -0.667   9.8391  -0.7597  -0.6394
 0ZS  N1    N  NH1    0  -0.660   5.7725   0.3735  -0.7043
 0ZS  CA1   C  CH1    0  -0.081   4.7351   0.1592   0.2770
 0ZS  C5    C  CH1    0   0.006   3.3584   0.2984  -0.3858
 0ZS  OXT   O  OH1    0  -0.661   3.1834   1.5720  -0.9675
 0ZS  CB1   C  CH2    0  -0.558   4.9254   1.1003   1.4796
 0ZS  CG1   C  CR6    0   0.155   6.2846   0.9525   2.1008
 0ZS  CD11  C  CR16   0  -0.310   7.3428   1.7686   1.7104
 0ZS  CD21  C  CR16   0  -0.298   6.5247  -0.0366   3.0513
 0ZS  CE11  C  CR16   0  -0.233   8.6093   1.6024   2.2547
 0ZS  CE21  C  CR16   0  -0.241   7.7878  -0.2060   3.6000
 0ZS  CZ1   C  CR16   0  -0.270   8.8365   0.6130   3.2012
 0ZS  CM    C  CH2    0  -0.304   2.2349  -0.0753   0.5721
 0ZS  N     N  NH1    0  -0.595   0.9699  -0.1744  -0.1183
 0ZS  CA    C  CH1    0  -0.182  -0.1585  -0.3306   0.7665
 0ZS  C4    C  C      0   0.549  -1.3181  -0.9951   0.0312
 0ZS  O     O  O      0  -0.479  -1.3116  -1.1758  -1.1750
 0ZS  CB    C  CH2    0  -0.515  -0.6251   1.0429   1.3038
 0ZS  CG    C  CR6    0   0.121  -1.3812   1.8435   0.2823
 0ZS  CD1   C  CR16   0  -0.312  -2.7650   1.9728   0.3809
 0ZS  CD2   C  CR16   0  -0.289  -0.7349   2.4237  -0.8090
 0ZS  CE1   C  CR16   0  -0.228  -3.4948   2.6447  -0.5905
 0ZS  CE2   C  CR16   0  -0.244  -1.4589   3.1094  -1.7745
 0ZS  CZ    C  CR16   0  -0.280  -2.8410   3.2156  -1.6733
 0ZS  N2    N  NH1    0  -0.628  -2.3451  -1.3358   0.8290
 0ZS  CA2   C  CH1    0  -0.225  -3.6360  -1.7657   0.3483
 0ZS  C6    C  C      0   0.594  -4.7073  -0.9491   1.0552
 0ZS  O3    O  O      0  -0.496  -4.6400  -0.7031   2.2516
 0ZS  CB2   C  CH2    0  -0.395  -3.9023  -3.2540   0.6092
 0ZS  CG2   C  CH2    0  -0.590  -2.9571  -4.1598  -0.1603
 0ZS  CD    C  C      0   0.416  -3.1902  -5.6685   0.0381
 0ZS  OE1   O  O      0  -0.607  -4.0411  -6.0231   0.8772
 0ZS  OE2   O  OC    -1  -0.631  -2.4863  -6.4229  -0.6658
 0ZS  N3    N  NH1    0  -0.631  -5.7389  -0.5566   0.2953
 0ZS  CA3   C  CH1    0  -0.173  -6.9183   0.0130   0.8888
 0ZS  C7    C  C      0   0.512  -7.6005  -1.0128   1.8008
 0ZS  O4    O  O      0  -0.477  -7.5601  -2.2069   1.5586
 0ZS  CB3   C  CH2    0  -0.571  -7.9014   0.4546  -0.2034
 0ZS  CG3   C  CR6    0   0.153  -7.3944   1.6249  -1.0010
 0ZS  CD12  C  CR16   0  -0.319  -6.8345   1.4522  -2.2631
 0ZS  CD22  C  CR16   0  -0.301  -7.4722   2.9145  -0.4774
 0ZS  CE12  C  CR16   0  -0.234  -6.3661   2.5402  -2.9893
 0ZS  CE22  C  CR16   0  -0.243  -7.0078   4.0042  -1.1998
 0ZS  CZ2   C  CR16   0  -0.268  -6.4538   3.8202  -2.4610
 0ZS  N4    N  NH2    0  -0.799  -8.2741  -0.4783   2.8258
 0ZS  H11   H  HCH3   0   0.233   8.2298  -1.5579  -3.6175
 0ZS  H12   H  HCH3   0   0.232   9.7922  -2.1435  -3.0580
 0ZS  H13   H  HCH3   0   0.244   8.3351  -2.5500  -2.1550
 0ZS  H21   H  HCH3   0   0.236   9.9036   1.4750  -2.1974
 0ZS  H22   H  HCH3   0   0.229  10.7251   0.1744  -3.0584
 0ZS  H23   H  HCH3   0   0.236   9.1857   0.7846  -3.6607
 0ZS  H31   H  HCH3   0   0.245   9.4160  -1.5574  -0.0346
 0ZS  H32   H  HCH3   0   0.228  10.8552  -1.0454  -0.9146
 0ZS  H33   H  HCH3   0   0.238   9.8991   0.1394  -0.0245
 0ZS  H1    H  HNH1   0   0.386   5.8262   1.2897  -1.1229
 0ZS  HA1   H  HCH1   0   0.263   4.8262  -0.8719   0.6232
 0ZS  HC    H  HCH1   0   0.241   3.3463  -0.4113  -1.2212
 0ZS  HOR   H  HOH1   0   0.449   2.9080   2.1944  -0.2868
 0ZS  HB21  H  HCH2   0   0.246   4.7778   2.1360   1.1595
 0ZS  HB31  H  HCH2   0   0.263   4.1562   0.8916   2.2265
 0ZS  HD11  H  HCR6   0   0.242   7.1739   2.5464   0.9748
 0ZS  HD21  H  HCR6   0   0.240   5.7126  -0.6813   3.3681
 0ZS  HE11  H  HCR6   0   0.249   9.4194   2.2479   1.9390
 0ZS  HE21  H  HCR6   0   0.250   7.9522  -0.9782   4.3410
 0ZS  HZ1   H  HCR6   0   0.249   9.8228   0.4836   3.6282
 0ZS  HM1   H  HCH2   0   0.217   2.5123  -1.0052   1.0942
 0ZS  HM2   H  HCH2   0   0.228   2.1508   0.6885   1.3522
 0ZS  H     H  HNH1   0   0.350   1.0007  -0.9288  -0.7914
 0ZS  HA    H  HCH1   0   0.249   0.0882  -0.9580   1.6399
 0ZS  HB2   H  HCH2   0   0.249  -1.2457   0.8906   2.1891
 0ZS  HB3   H  HCH2   0   0.263   0.2552   1.5892   1.6501
 0ZS  HD1   H  HCR6   0   0.240  -3.2790   1.5399   1.2310
 0ZS  HD2   H  HCR6   0   0.241   0.3377   2.3185  -0.9105
 0ZS  HE1   H  HCR6   0   0.256  -4.5720   2.7160  -0.5061
 0ZS  HE2   H  HCR6   0   0.247  -0.9430   3.5564  -2.6151
 0ZS  HZ    H  HCR6   0   0.245  -3.4057   3.7389  -2.4342
 0ZS  H2    H  HNH1   0   0.395  -2.2624  -1.1790   1.8222
 0ZS  HA2   H  HCH1   0   0.268  -3.6686  -1.5782  -0.7270
 0ZS  HB22  H  HCH2   0   0.223  -3.8249  -3.4423   1.6827
 0ZS  HB32  H  HCH2   0   0.230  -4.9374  -3.4686   0.3313
 0ZS  HG2   H  HCH2   0   0.223  -3.0164  -3.9359  -1.2305
 0ZS  HG3   H  HCH2   0   0.231  -1.9211  -3.9425   0.1197
 0ZS  H3    H  HNH1   0   0.405  -5.7753  -0.8542  -0.6667
 0ZS  HA3   H  HCH1   0   0.282  -6.6328   0.8898   1.4782
 0ZS  HB23  H  HCH2   0   0.275  -8.1126  -0.3939  -0.8599
 0ZS  HB33  H  HCH2   0   0.284  -8.8458   0.7218   0.2745
 0ZS  HD12  H  HCR6   0   0.250  -6.7729   0.4587  -2.6926
 0ZS  HD22  H  HCR6   0   0.248  -7.9103   3.0723   0.5021
 0ZS  HE12  H  HCR6   0   0.256  -5.9351   2.3845  -3.9698
 0ZS  HE23  H  HCR6   0   0.256  -7.0832   4.9989  -0.7798
 0ZS  HZ2   H  HCR6   0   0.256  -6.0939   4.6703  -3.0263
 0ZS  HN1   H  HNH2   0   0.408  -8.2529   0.5071   3.0248
 0ZS  HN2   H  HNH2   0   0.406  -8.8105  -1.0616   3.4475

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
 0ZS  O1    C     double    1.213  0.020  1.213
 0ZS  C     O2    single    1.334  0.020  1.334
 0ZS  O2    CT    single    1.450  0.020  1.450
 0ZS  CT    C1    single    1.524  0.020  1.524
 0ZS  CT    C2    single    1.524  0.020  1.524
 0ZS  CT    C3    single    1.525  0.020  1.525
 0ZS  C1    H11   single    0.970  0.020  1.090
 0ZS  C1    H12   single    0.970  0.020  1.090
 0ZS  C1    H13   single    0.970  0.020  1.090
 0ZS  C2    H21   single    0.970  0.020  1.090
 0ZS  C2    H22   single    0.970  0.020  1.090
 0ZS  C2    H23   single    0.970  0.020  1.090
 0ZS  C3    H31   single    0.970  0.020  1.090
 0ZS  C3    H32   single    0.970  0.020  1.090
 0ZS  C3    H33   single    0.970  0.020  1.090
 0ZS  N     CA    single    1.458  0.019  1.458
 0ZS  N     H     single    0.860  0.020  0.860
 0ZS  CA    C4    single    1.525  0.020  1.525
 0ZS  CA    CB    single    1.521  0.033  1.521
 0ZS  CA    HA    single    0.970  0.020  0.970
 0ZS  C4    O     double    1.220  0.020  1.220
 0ZS  CB    CG    single    1.502  0.020  1.502
 0ZS  CB    HB2   single    0.970  0.020  1.090
 0ZS  CB    HB3   single    0.970  0.020  1.090
 0ZS  CG    CD1   aromatic  1.393  0.020  1.393
 0ZS  CG    CD2   aromatic  1.395  0.020  1.395
 0ZS  CD1   CE1   aromatic  1.388  0.020  1.388
 0ZS  CD1   HD1   single    0.930  0.020  1.080
 0ZS  CD2   CE2   aromatic  1.388  0.020  1.388
 0ZS  CD2   HD2   single    0.930  0.020  1.080
 0ZS  CE1   CZ    aromatic  1.388  0.020  1.388
 0ZS  CE1   HE1   single    0.930  0.020  1.080
 0ZS  CE2   CZ    aromatic  1.390  0.020  1.390
 0ZS  CE2   HE2   single    0.930  0.020  1.080
 0ZS  CZ    HZ    single    0.930  0.020  1.080
 0ZS  N1    CA1   single    1.444  0.020  1.444
 0ZS  N1    H1    single    0.890  0.020  1.040
 0ZS  CA1   C5    single    1.534  0.020  1.534
 0ZS  CA1   CB1   single    1.539  0.020  1.539
 0ZS  CA1   HA1   single    0.970  0.020  1.090
 0ZS  C5    OXT   single    1.411  0.020  1.411
 0ZS  C5    CM    single    1.523  0.020  1.523
 0ZS  C5    HC    single    0.970  0.020  1.090
 0ZS  OXT   HOR   single    0.850  0.020  0.980
 0ZS  CB1   CG1   single    1.502  0.020  1.502
 0ZS  CB1   HB21  single    0.970  0.020  1.090
 0ZS  CB1   HB31  single    0.970  0.020  1.090
 0ZS  CG1   CD11  aromatic  1.392  0.020  1.392
 0ZS  CG1   CD21  aromatic  1.393  0.020  1.393
 0ZS  CD11  CE11  aromatic  1.388  0.020  1.388
 0ZS  CD11  HD11  single    0.930  0.020  1.080
 0ZS  CD21  CE21  aromatic  1.388  0.020  1.388
 0ZS  CD21  HD21  single    0.930  0.020  1.080
 0ZS  CE11  CZ1   aromatic  1.388  0.020  1.388
 0ZS  CE11  HE11  single    0.930  0.020  1.080
 0ZS  CE21  CZ1   aromatic  1.389  0.020  1.389
 0ZS  CE21  HE21  single    0.930  0.020  1.080
 0ZS  CZ1   HZ1   single    0.930  0.020  1.080
 0ZS  CM    HM1   single    0.970  0.020  1.090
 0ZS  CM    HM2   single    0.970  0.020  1.090
 0ZS  N2    CA2   single    1.443  0.020  1.443
 0ZS  N2    H2    single    0.860  0.020  1.020
 0ZS  CA2   C6    single    1.521  0.020  1.521
 0ZS  CA2   CB2   single    1.534  0.020  1.534
 0ZS  CA2   HA2   single    0.970  0.020  1.090
 0ZS  C6    O3    double    1.223  0.020  1.223
 0ZS  CB2   CG2   single    1.519  0.020  1.519
 0ZS  CB2   HB22  single    0.970  0.020  1.090
 0ZS  CB2   HB32  single    0.970  0.020  1.090
 0ZS  CG2   CD    single    1.539  0.020  1.539
 0ZS  CG2   HG2   single    0.970  0.020  1.090
 0ZS  CG2   HG3   single    0.970  0.020  1.090
 0ZS  CD    OE1   deloc     1.247  0.020  1.247
 0ZS  CD    OE2   deloc     1.249  0.020  1.249
 0ZS  N3    CA3   single    1.438  0.020  1.438
 0ZS  N3    H3    single    0.860  0.020  1.020
 0ZS  CA3   C7    single    1.533  0.020  1.533
 0ZS  CA3   CB3   single    1.534  0.020  1.534
 0ZS  CA3   HA3   single    0.970  0.020  1.090
 0ZS  C7    O4    double    1.219  0.020  1.219
 0ZS  CB3   CG3   single    1.504  0.020  1.504
 0ZS  CB3   HB23  single    0.970  0.020  1.090
 0ZS  CB3   HB33  single    0.970  0.020  1.090
 0ZS  CG3   CD12  aromatic  1.391  0.020  1.391
 0ZS  CG3   CD22  aromatic  1.394  0.020  1.394
 0ZS  CD12  CE12  aromatic  1.389  0.020  1.389
 0ZS  CD12  HD12  single    0.930  0.020  1.080
 0ZS  CD22  CE22  aromatic  1.387  0.020  1.387
 0ZS  CD22  HD22  single    0.930  0.020  1.080
 0ZS  CE12  CZ2   aromatic  1.387  0.020  1.387
 0ZS  CE12  HE12  single    0.930  0.020  1.080
 0ZS  CE22  CZ2   aromatic  1.390  0.020  1.390
 0ZS  CE22  HE23  single    0.930  0.020  1.080
 0ZS  CZ2   HZ2   single    0.930  0.020  1.080
 0ZS  N4    HN1   single    0.860  0.020  1.020
 0ZS  N4    HN2   single    0.860  0.020  1.020
 0ZS  C     N1    single    1.353  0.020  1.353
 0ZS  CM    N     single    1.445  0.020  1.445
 0ZS  C4    N2    single    1.344  0.020  1.344
 0ZS  C6    N3    single    1.340  0.020  1.340
 0ZS  C7    N4    single    1.338  0.020  1.338

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
 0ZS  N1    C     O2    109.85  3.000
 0ZS  N1    C     O1    124.56  3.000
 0ZS  O2    C     O1    125.57  3.000
 0ZS  CT    O2    C     122.41  3.000
 0ZS  C3    CT    C2    109.52  3.000
 0ZS  C3    CT    C1    112.03  3.000
 0ZS  C2    CT    C1    109.71  3.000
 0ZS  C3    CT    O2    111.28  3.000
 0ZS  C2    CT    O2    103.11  3.000
 0ZS  C1    CT    O2    110.83  3.000
 0ZS  H13   C1    H12   107.95  3.000
 0ZS  H13   C1    H11   108.68  3.000
 0ZS  H12   C1    H11   107.50  3.000
 0ZS  H13   C1    CT    112.40  3.000
 0ZS  H12   C1    CT    109.30  3.000
 0ZS  H11   C1    CT    110.85  3.000
 0ZS  H23   C2    H22   107.78  3.000
 0ZS  H23   C2    H21   108.41  3.000
 0ZS  H22   C2    H21   107.86  3.000
 0ZS  H23   C2    CT    111.56  3.000
 0ZS  H22   C2    CT    109.74  3.000
 0ZS  H21   C2    CT    111.36  3.000
 0ZS  H33   C3    H32   107.86  3.000
 0ZS  H33   C3    H31   108.21  3.000
 0ZS  H32   C3    H31   108.11  3.000
 0ZS  H33   C3    CT    110.81  3.000
 0ZS  H32   C3    CT    109.10  3.000
 0ZS  H31   C3    CT    112.60  3.000
 0ZS  H1    N1    CA1   117.06  3.000
 0ZS  H1    N1    C     117.75  3.000
 0ZS  CA1   N1    C     122.78  3.000
 0ZS  HA1   CA1   CB1   108.63  3.000
 0ZS  HA1   CA1   C5    107.32  3.000
 0ZS  CB1   CA1   C5    113.14  3.000
 0ZS  HA1   CA1   N1    107.21  3.000
 0ZS  CB1   CA1   N1    110.58  3.000
 0ZS  C5    CA1   N1    109.73  3.000
 0ZS  HC    C5    CM    108.20  3.000
 0ZS  HC    C5    OXT   105.60  3.000
 0ZS  CM    C5    OXT   112.91  3.000
 0ZS  HC    C5    CA1   106.28  3.000
 0ZS  CM    C5    CA1   111.59  3.000
 0ZS  OXT   C5    CA1   111.79  3.000
 0ZS  HOR   OXT   C5    109.12  3.000
 0ZS  HB31  CB1   HB21  106.61  3.000
 0ZS  HB31  CB1   CG1   109.61  3.000
 0ZS  HB21  CB1   CG1   109.65  3.000
 0ZS  HB31  CB1   CA1   109.30  3.000
 0ZS  HB21  CB1   CA1   109.49  3.000
 0ZS  CG1   CB1   CA1   112.03  3.000
 0ZS  CD21  CG1   CD11  118.47  3.000
 0ZS  CD21  CG1   CB1   120.55  3.000
 0ZS  CD11  CG1   CB1   120.95  3.000
 0ZS  HD11  CD11  CE11  119.61  3.000
 0ZS  HD11  CD11  CG1   119.51  3.000
 0ZS  CE11  CD11  CG1   120.88  3.000
 0ZS  HD21  CD21  CE21  119.59  3.000
 0ZS  HD21  CD21  CG1   119.51  3.000
 0ZS  CE21  CD21  CG1   120.90  3.000
 0ZS  HE11  CE11  CZ1   120.09  3.000
 0ZS  HE11  CE11  CD11  119.78  3.000
 0ZS  CZ1   CE11  CD11  120.13  3.000
 0ZS  HE21  CE21  CZ1   120.16  3.000
 0ZS  HE21  CE21  CD21  119.73  3.000
 0ZS  CZ1   CE21  CD21  120.11  3.000
 0ZS  HZ1   CZ1   CE21  120.27  3.000
 0ZS  HZ1   CZ1   CE11  120.23  3.000
 0ZS  CE21  CZ1   CE11  119.51  3.000
 0ZS  HM2   CM    HM1   105.69  3.000
 0ZS  HM2   CM    N     108.72  3.000
 0ZS  HM1   CM    N     112.89  3.000
 0ZS  N     CM    C5    111.24  3.000
 0ZS  HM2   CM    C5    109.49  3.000
 0ZS  HM1   CM    C5    108.63  3.000
 0ZS  H     N     CA    114.00  3.000
 0ZS  H     N     CM    110.03  3.000
 0ZS  CA    N     CM    113.54  3.000
 0ZS  HA    CA    CB    109.00  3.000
 0ZS  HA    CA    C4    107.68  3.000
 0ZS  CB    CA    C4    108.96  3.000
 0ZS  HA    CA    N     110.00  3.000
 0ZS  CB    CA    N     110.40  1.500
 0ZS  C4    CA    N     110.26  3.000
 0ZS  N2    C4    O     123.60  3.000
 0ZS  N2    C4    CA    113.90  3.000
 0ZS  O     C4    CA    122.49  3.000
 0ZS  HB3   CB    HB2   105.71  3.000
 0ZS  HB3   CB    CG    110.77  3.000
 0ZS  HB2   CB    CG    109.86  3.000
 0ZS  HB3   CB    CA    108.12  3.000
 0ZS  HB2   CB    CA    109.22  3.000
 0ZS  CG    CB    CA    112.88  3.000
 0ZS  CD2   CG    CD1   118.49  3.000
 0ZS  CD2   CG    CB    121.37  3.000
 0ZS  CD1   CG    CB    120.08  3.000
 0ZS  HD1   CD1   CE1   119.53  3.000
 0ZS  HD1   CD1   CG    119.31  3.000
 0ZS  CE1   CD1   CG    121.16  3.000
 0ZS  HD2   CD2   CE2   119.98  3.000
 0ZS  HD2   CD2   CG    119.48  3.000
 0ZS  CE2   CD2   CG    120.53  3.000
 0ZS  HE1   CE1   CZ    120.15  3.000
 0ZS  HE1   CE1   CD1   120.02  3.000
 0ZS  CZ    CE1   CD1   119.83  3.000
 0ZS  HE2   CE2   CZ    119.92  3.000
 0ZS  HE2   CE2   CD2   119.70  3.000
 0ZS  CZ    CE2   CD2   120.38  3.000
 0ZS  HZ    CZ    CE2   120.30  3.000
 0ZS  HZ    CZ    CE1   120.11  3.000
 0ZS  CE2   CZ    CE1   119.59  3.000
 0ZS  H2    N2    CA2   116.59  3.000
 0ZS  H2    N2    C4    118.83  3.000
 0ZS  CA2   N2    C4    124.14  3.000
 0ZS  HA2   CA2   CB2   109.19  3.000
 0ZS  HA2   CA2   C6    110.14  3.000
 0ZS  CB2   CA2   C6    108.63  3.000
 0ZS  HA2   CA2   N2    107.67  3.000
 0ZS  CB2   CA2   N2    112.80  3.000
 0ZS  C6    CA2   N2    108.38  3.000
 0ZS  N3    C6    O3    122.55  3.000
 0ZS  N3    C6    CA2   115.84  3.000
 0ZS  O3    C6    CA2   121.58  3.000
 0ZS  HB32  CB2   HB22  106.44  3.000
 0ZS  HB32  CB2   CG2   110.09  3.000
 0ZS  HB22  CB2   CG2   110.55  3.000
 0ZS  HB32  CB2   CA2   108.15  3.000
 0ZS  HB22  CB2   CA2   108.78  3.000
 0ZS  CG2   CB2   CA2   112.61  3.000
 0ZS  HG3   CG2   HG2   105.11  3.000
 0ZS  HG3   CG2   CD    107.75  3.000
 0ZS  HG2   CG2   CD    108.55  3.000
 0ZS  HG3   CG2   CB2   109.93  3.000
 0ZS  HG2   CG2   CB2   109.85  3.000
 0ZS  CD    CG2   CB2   115.15  3.000
 0ZS  OE2   CD    OE1   126.32  3.000
 0ZS  OE2   CD    CG2   115.72  3.000
 0ZS  OE1   CD    CG2   117.96  3.000
 0ZS  H3    N3    CA3   118.78  3.000
 0ZS  H3    N3    C6    118.86  3.000
 0ZS  CA3   N3    C6    120.89  3.000
 0ZS  HA3   CA3   CB3   108.66  3.000
 0ZS  HA3   CA3   C7    109.38  3.000
 0ZS  CB3   CA3   C7    109.33  3.000
 0ZS  HA3   CA3   N3    109.01  3.000
 0ZS  CB3   CA3   N3    110.23  3.000
 0ZS  C7    CA3   N3    110.21  3.000
 0ZS  N4    C7    O4    124.07  3.000
 0ZS  N4    C7    CA3   114.37  3.000
 0ZS  O4    C7    CA3   121.51  3.000
 0ZS  HB33  CB3   HB23  106.59  3.000
 0ZS  HB33  CB3   CG3   109.47  3.000
 0ZS  HB23  CB3   CG3   110.51  3.000
 0ZS  HB33  CB3   CA3   108.25  3.000
 0ZS  HB23  CB3   CA3   109.14  3.000
 0ZS  CG3   CB3   CA3   112.67  3.000
 0ZS  CD22  CG3   CD12  118.55  3.000
 0ZS  CD22  CG3   CB3   120.11  3.000
 0ZS  CD12  CG3   CB3   121.33  3.000
 0ZS  HD12  CD12  CE12  119.43  3.000
 0ZS  HD12  CD12  CG3   119.73  3.000
 0ZS  CE12  CD12  CG3   120.83  3.000
 0ZS  HD22  CD22  CE22  119.42  3.000
 0ZS  HD22  CD22  CG3   119.76  3.000
 0ZS  CE22  CD22  CG3   120.82  3.000
 0ZS  HE12  CE12  CZ2   120.19  3.000
 0ZS  HE12  CE12  CD12  119.67  3.000
 0ZS  CZ2   CE12  CD12  120.14  3.000
 0ZS  HE23  CE22  CZ2   120.10  3.000
 0ZS  HE23  CE22  CD22  119.77  3.000
 0ZS  CZ2   CE22  CD22  120.13  3.000
 0ZS  HZ2   CZ2   CE22  120.17  3.000
 0ZS  HZ2   CZ2   CE12  120.31  3.000
 0ZS  CE22  CZ2   CE12  119.53  3.000
 0ZS  HN2   N4    HN1   117.17  3.000
 0ZS  HN2   N4    C7    120.64  3.000
 0ZS  HN1   N4    C7    122.17  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
 0ZS  CONST_01  CZ1   CE11  CD11  CG1      0.00   0.0  0
 0ZS  CONST_02  CZ1   CE21  CD21  CG1      0.00   0.0  0
 0ZS  CONST_03  CE21  CD21  CG1   CD11     0.00   0.0  0
 0ZS  CONST_04  CE21  CZ1   CE11  CD11     0.00   0.0  0
 0ZS  CONST_05  CE11  CD11  CG1   CD21     0.00   0.0  0
 0ZS  CONST_06  CE11  CZ1   CE21  CD21     0.00   0.0  0
 0ZS  CONST_07  CZ    CE1   CD1   CG       0.00   0.0  0
 0ZS  CONST_08  CZ    CE2   CD2   CG       0.00   0.0  0
 0ZS  CONST_09  CE2   CD2   CG    CD1      0.00   0.0  0
 0ZS  CONST_10  CE2   CZ    CE1   CD1      0.00   0.0  0
 0ZS  CONST_11  CE1   CD1   CG    CD2      0.00   0.0  0
 0ZS  CONST_12  CE1   CZ    CE2   CD2      0.00   0.0  0
 0ZS  CONST_13  CZ2   CE12  CD12  CG3      0.00   0.0  0
 0ZS  CONST_14  CZ2   CE22  CD22  CG3      0.00   0.0  0
 0ZS  CONST_15  CE22  CD22  CG3   CD12     0.00   0.0  0
 0ZS  CONST_16  CE22  CZ2   CE12  CD12     0.00   0.0  0
 0ZS  CONST_17  CE12  CD12  CG3   CD22     0.00   0.0  0
 0ZS  CONST_18  CE12  CZ2   CE22  CD22     0.00   0.0  0
 0ZS  CONST_19  CE11  CD11  CG1   CB1    180.00   0.0  0
 0ZS  CONST_20  CE21  CD21  CG1   CB1    180.00   0.0  0
 0ZS  CONST_21  CE1   CD1   CG    CB     180.00   0.0  0
 0ZS  CONST_22  CE2   CD2   CG    CB     180.00   0.0  0
 0ZS  CONST_23  CE12  CD12  CG3   CB3    180.00   0.0  0
 0ZS  CONST_24  CE22  CD22  CG3   CB3    180.00   0.0  0
 0ZS  CONST_25  HE11  CE11  CD11  CG1    180.00   0.0  0
 0ZS  CONST_26  HE21  CE21  CD21  CG1    180.00   0.0  0
 0ZS  CONST_27  HD21  CD21  CG1   CD11   180.00   0.0  0
 0ZS  CONST_28  HZ1   CZ1   CE11  CD11   180.00   0.0  0
 0ZS  CONST_29  HD11  CD11  CG1   CD21   180.00   0.0  0
 0ZS  CONST_30  HE1   CE1   CD1   CG     180.00   0.0  0
 0ZS  CONST_31  HE2   CE2   CD2   CG     180.00   0.0  0
 0ZS  CONST_32  HD2   CD2   CG    CD1    180.00   0.0  0
 0ZS  CONST_33  HZ    CZ    CE1   CD1    180.00   0.0  0
 0ZS  CONST_34  HD1   CD1   CG    CD2    180.00   0.0  0
 0ZS  CONST_35  HE12  CE12  CD12  CG3    180.00   0.0  0
 0ZS  CONST_36  HE23  CE22  CD22  CG3    180.00   0.0  0
 0ZS  CONST_37  HD22  CD22  CG3   CD12   180.00   0.0  0
 0ZS  CONST_38  HZ2   CZ2   CE12  CD12   180.00   0.0  0
 0ZS  CONST_39  HD12  CD12  CG3   CD22   180.00   0.0  0
 0ZS  CONST_40  CA2   N2    C4    CA     180.00   0.0  0
 0ZS  CONST_41  CA2   N2    C4    O        0.00   0.0  0
 0ZS  CONST_42  CA3   N3    C6    CA2    180.00   0.0  0
 0ZS  CONST_43  CA3   N3    C6    O3       0.00   0.0  0
 0ZS  CONST_44  H2    N2    C4    CA       0.00   0.0  0
 0ZS  CONST_45  H3    N3    C6    CA2      0.00   0.0  0
 0ZS  CONST_46  HN1   N4    C7    CA3      0.00   0.0  0
 0ZS  CONST_47  HN2   N4    C7    CA3    180.00   0.0  0
 0ZS  Var_01    CD11  CG1   CB1   CA1     92.92  30.0  2
 0ZS  Var_02    CD1   CG    CB    CA     105.40  30.0  2
 0ZS  Var_03    CD12  CG3   CB3   CA3    101.10  30.0  2
 0ZS  Var_04    CA1   N1    C     O1      14.17  30.0  2
 0ZS  Var_05    C1    CT    O2    C       65.59  30.0  3
 0ZS  Var_06    N1    C     O2    CT     179.81  30.0  1
 0ZS  Var_07    CA    N     CM    C5    -171.36  30.0  3
 0ZS  Var_08    CD    CG2   CB2   CA2   -178.89  30.0  3
 0ZS  Var_09    OE1   CD    CG2   CB2     -5.67  30.0  3
 0ZS  Var_10    H11   C1    CT    O2      53.89  30.0  3
 0ZS  Var_11    H21   C2    CT    O2      61.35  30.0  3
 0ZS  Var_12    H31   C3    CT    O2      71.25  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
 0ZS  chir_01  CA1  N1   C5   CB1  positiv
 0ZS  chir_02  C5   OXT  CA1  CM   negativ
 0ZS  chir_03  CA   N    CB   C4   negativ
 0ZS  chir_04  CA2  N2   CB2  C6   negativ
 0ZS  chir_05  CA3  N3   CB3  C7   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
 0ZS  plan-1  CB1   0.020
 0ZS  plan-1  CG1   0.020
 0ZS  plan-1  CD11  0.020
 0ZS  plan-1  CD21  0.020
 0ZS  plan-1  CE11  0.020
 0ZS  plan-1  CE21  0.020
 0ZS  plan-1  CZ1   0.020
 0ZS  plan-1  HD11  0.020
 0ZS  plan-1  HD21  0.020
 0ZS  plan-1  HE11  0.020
 0ZS  plan-1  HE21  0.020
 0ZS  plan-1  HZ1   0.020
 0ZS  plan-2  CG2   0.020
 0ZS  plan-2  CD    0.020
 0ZS  plan-2  OE1   0.020
 0ZS  plan-2  OE2   0.020
 0ZS  plan-3  O1    0.020
 0ZS  plan-3  C     0.020
 0ZS  plan-3  O2    0.020
 0ZS  plan-3  N1    0.020
 0ZS  plan-4  CB    0.020
 0ZS  plan-4  CG    0.020
 0ZS  plan-4  CD1   0.020
 0ZS  plan-4  CD2   0.020
 0ZS  plan-4  CE1   0.020
 0ZS  plan-4  CE2   0.020
 0ZS  plan-4  CZ    0.020
 0ZS  plan-4  HD1   0.020
 0ZS  plan-4  HD2   0.020
 0ZS  plan-4  HE1   0.020
 0ZS  plan-4  HE2   0.020
 0ZS  plan-4  HZ    0.020
 0ZS  plan-5  CB3   0.020
 0ZS  plan-5  CG3   0.020
 0ZS  plan-5  CD12  0.020
 0ZS  plan-5  CD22  0.020
 0ZS  plan-5  CE12  0.020
 0ZS  plan-5  CE22  0.020
 0ZS  plan-5  CZ2   0.020
 0ZS  plan-5  HD12  0.020
 0ZS  plan-5  HD22  0.020
 0ZS  plan-5  HE12  0.020
 0ZS  plan-5  HE23  0.020
 0ZS  plan-5  HZ2   0.020
 0ZS  plan-6  CA    0.020
 0ZS  plan-6  C4    0.020
 0ZS  plan-6  O     0.020
 0ZS  plan-6  N2    0.020
 0ZS  plan-6  CA2   0.020
 0ZS  plan-6  H2    0.020
 0ZS  plan-7  CA2   0.020
 0ZS  plan-7  C6    0.020
 0ZS  plan-7  O3    0.020
 0ZS  plan-7  N3    0.020
 0ZS  plan-7  CA3   0.020
 0ZS  plan-7  H3    0.020
 0ZS  plan-8  CA3   0.020
 0ZS  plan-8  C7    0.020
 0ZS  plan-8  O4    0.020
 0ZS  plan-8  N4    0.020
 0ZS  plan-8  HN1   0.020
 0ZS  plan-8  HN2   0.020

