# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 24 23:32:42 2020
#   Inital geometry file: a 279 line input string
#   Ligand name: "4-[(2S)-3-{[(1S,2R,3R,4R)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methyl-4-({(1S,2S)-2-methyl-1-[(pyridin-2-ylmethyl)carbamoyl]butyl}carbamoyl)hexyl]amino}-2-{[(naphthalen-1-yloxy)acetyl]amino}-3-oxopropyl]-1H-imidazol-3-ium"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)COc3cccc4ccccc34)C(=O)NCc5ccccn5
#
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
 1ZK  1ZK  "4-[(2R)-3-{[(1S,2S,3R,4S)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methyl-4-({(1S,2R)-2-methyl-1-[(pyridin-2-ylmethyl)carbamoyl]butyl}carbamoyl)hexyl]amino}-2-{[(naphthalen-1-yloxy)acetyl]amino}-3-oxopropyl]-1H-imidazol-3-ium"  peptide  121  59  .  2022-08-09  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_1ZK
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
 1ZK  C     C  C     0   0.528   -5.6038   0.2672   0.0976
 1ZK  CA    C  CH2   0  -0.303   -6.4333   0.0917  -1.1630
 1ZK  C1    C  CR6   0   0.369   -8.6709  -0.4705  -1.6835
 1ZK  C2    C  CR16  0  -0.405   -8.4820  -0.3238  -3.0345
 1ZK  C3    C  CR16  0  -0.246   -9.5569  -0.5416  -3.9228
 1ZK  C4    C  CR16  0  -0.343  -10.7920  -0.8990  -3.4657
 1ZK  C4A   C  CR66  0   0.127  -11.0132  -1.0577  -2.0757
 1ZK  C5    C  CR16  0  -0.317  -12.2793  -1.4278  -1.5654
 1ZK  C6    C  CR16  0  -0.251  -12.4793  -1.5759  -0.2199
 1ZK  C7    C  CR16  0  -0.256  -11.4185  -1.3589   0.6811
 1ZK  C8    C  CR16  0  -0.285  -10.1791  -1.0006   0.2205
 1ZK  C1A   C  CR66  0  -0.022   -9.9474  -0.8425  -1.1655
 1ZK  O     O  O     0  -0.461   -6.0995   0.5942   1.1586
 1ZK  O1    O  O2    0  -0.452   -7.7171  -0.2910  -0.7526
 1ZK  N     N  NH1   0  -0.646   -4.2910   0.0422  -0.0882
 1ZK  CA1   C  CH1   0  -0.225   -3.3022   0.2129   0.9405
 1ZK  C9    C  C     0   0.595   -2.0287   0.7963   0.3240
 1ZK  O2    O  O     0  -0.480   -1.8437   0.7754  -0.8813
 1ZK  CB    C  CH2   0  -0.527   -2.9862  -1.1275   1.6424
 1ZK  CG    C  CR5   0   0.318   -4.2137  -1.7188   2.2274
 1ZK  ND1   N  NR15  1  -0.583   -5.0794  -2.5157   1.5179
 1ZK  CD2   C  CR15  0  -0.092   -4.7884  -1.5461   3.4452
 1ZK  CE1   C  CR15  0   0.236   -6.1359  -2.8131   2.2552
 1ZK  NE2   N  NR15  0  -0.537   -5.9712  -2.2322   3.4287
 1ZK  N1    N  NH1   0  -0.647   -1.1685   1.2970   1.2189
 1ZK  CA2   C  CH1   0  -0.128    0.1388   1.8449   0.8943
 1ZK  CB1   C  CH2   0  -0.414    0.3735   3.0563   1.7996
 1ZK  CG1   C  CH1   0  -0.257    1.6624   3.8420   1.5641
 1ZK  CD1   C  CH2   0  -0.409    1.7507   4.9779   2.5852
 1ZK  CD21  C  CH2   0  -0.425    1.7643   4.3867   0.1375
 1ZK  CE11  C  CH2   0  -0.431    2.9867   5.8453   2.3859
 1ZK  CE2   C  CH2   0  -0.448    2.9738   5.2975  -0.0602
 1ZK  CZ    C  CH2   0  -0.428    3.0251   6.4153   0.9732
 1ZK  CH    C  CH1   0   0.031    1.2641   0.8036   0.9963
 1ZK  OH    O  OH1   0  -0.662    1.4726   0.3618   2.3181
 1ZK  CB11  C  CH1   0   0.061    1.1016  -0.3870   0.0277
 1ZK  CA'   C  CH1   0  -0.439    2.4358  -1.1078  -0.2033
 1ZK  CB'   C  CH1   0  -0.209    2.3688  -2.3682  -1.1160
 1ZK  CG11  C  CH3   0  -0.664    1.9603  -3.6334  -0.3634
 1ZK  CG2   C  CH3   0  -0.670    1.5080  -2.1747  -2.3597
 1ZK  OB1   O  OH1   0  -0.656    0.1073  -1.2770   0.4851
 1ZK  CC    C  C     0   0.565    3.4493  -0.1564  -0.8174
 1ZK  O3    O  O     0  -0.486    3.1498   0.6547  -1.6826
 1ZK  N2    N  NH1   0  -0.616    4.7041  -0.3112  -0.3526
 1ZK  CA3   C  CH1   0  -0.221    5.8584   0.3284  -0.9199
 1ZK  CD    C  C     0   0.576    6.8090  -0.7363  -1.4767
 1ZK  O4    O  O     0  -0.480    6.5829  -1.9314  -1.3670
 1ZK  CB2   C  CH1   0  -0.233    6.4967   1.3378   0.0617
 1ZK  CG12  C  CH2   0  -0.419    6.8531   0.7610   1.4340
 1ZK  CG21  C  CH3   0  -0.667    5.5584   2.5299   0.2283
 1ZK  CD11  C  CH3   0  -0.685    7.9224  -0.3240   1.4560
 1ZK  N3    N  NH1   0  -0.623    7.8737  -0.2539  -2.1352
 1ZK  CM    C  CH2   0  -0.371    8.9111  -1.1109  -2.6682
 1ZK  C21   C  CR6   0   0.253    9.8790  -1.5405  -1.5951
 1ZK  C31   C  CR16  0  -0.318    9.8478  -2.8262  -1.0702
 1ZK  C41   C  CR16  0  -0.155   10.7295  -3.1549  -0.0517
 1ZK  C51   C  CR16  0  -0.321   11.6097  -2.1872   0.4060
 1ZK  C61   C  CR16  0  -0.079   11.5687  -0.9331  -0.1862
 1ZK  N11   N  N     0  -0.421   10.7289  -0.6126  -1.1616
 1ZK  HA1   H  HCH2  0   0.273   -6.4495   1.0466  -1.7045
 1ZK  HA2   H  HCH2  0   0.257   -5.9837  -0.6537  -1.8284
 1ZK  H2    H  HCR6  0   0.285   -7.5207  -0.0443  -3.4437
 1ZK  H3    H  HCR6  0   0.261   -9.3832  -0.4208  -4.9840
 1ZK  H4    H  HCR6  0   0.252  -11.6108  -1.0637  -4.1546
 1ZK  H5    H  HCR6  0   0.256  -13.0928  -1.5931  -2.2615
 1ZK  H6    H  HCR6  0   0.259  -13.4532  -1.8606   0.1563
 1ZK  H7    H  HCR6  0   0.258  -11.5854  -1.4755   1.7439
 1ZK  H8    H  HCR6  0   0.254   -9.3741  -0.8353   0.9237
 1ZK  H     H  HNH1  0   0.409   -3.9562  -0.2214  -1.0036
 1ZK  HA    H  HCH1  0   0.306   -3.6958   0.9064   1.6864
 1ZK  HB2   H  HCH2  0   0.294   -2.5298  -1.8175   0.9313
 1ZK  HB3   H  HCH2  0   0.287   -2.2582  -0.9670   2.4367
 1ZK  HD1   H  HNR5  0   0.454   -4.9319  -2.8562   0.5776
 1ZK  HD2   H  HCR5  0   0.328   -4.4575  -0.9850   4.3011
 1ZK  HE1   H  HCR5  0   0.360   -6.9634  -3.4342   1.9605
 1ZK  HE2   H  HNR5  0   0.461   -6.6254  -2.2960   4.1958
 1ZK  H1    H  HNH1  0   0.403   -1.4611   1.3452   2.1829
 1ZK  HA3   H  HCH1  0   0.257    0.1014   2.1775  -0.1457
 1ZK  HB21  H  HCH2  0   0.235   -0.4752   3.7363   1.6707
 1ZK  HB31  H  HCH2  0   0.229    0.3468   2.7304   2.8448
 1ZK  HG    H  HCH1  0   0.217    2.5232   3.1822   1.7374
 1ZK  HD12  H  HCH2  0   0.206    0.8547   5.6044   2.4976
 1ZK  HD13  H  HCH2  0   0.225    1.7372   4.5603   3.5963
 1ZK  HD23  H  HCH2  0   0.226    1.8184   3.5638  -0.5819
 1ZK  HD22  H  HCH2  0   0.209    0.8475   4.9405  -0.0986
 1ZK  HE12  H  HCH2  0   0.226    3.0019   6.6512   3.1239
 1ZK  HE13  H  HCH2  0   0.206    3.8872   5.2457   2.5610
 1ZK  HE23  H  HCH2  0   0.231    3.8895   4.7021   0.0136
 1ZK  HE22  H  HCH2  0   0.226    2.9608   5.7126  -1.0712
 1ZK  HZ2   H  HCH2  0   0.207    2.1693   7.0850   0.8327
 1ZK  HZ3   H  HCH2  0   0.225    3.9218   7.0236   0.8304
 1ZK  HH    H  HCH1  0   0.243    2.1765   1.3366   0.7180
 1ZK  HO    H  HOH1  0   0.438    0.6553  -0.0275   2.6479
 1ZK  HB1   H  HCH1  0   0.240    0.7431   0.0025  -0.9262
 1ZK  HA'   H  HCH1  0   0.254    2.8191  -1.4308   0.7732
 1ZK  HB'   H  HCH1  0   0.234    3.3976  -2.5438  -1.4525
 1ZK  HG11  H  HCH3  0   0.221    0.9139  -3.6141  -0.0622
 1ZK  HG12  H  HCH3  0   0.231    2.0969  -4.5074  -1.0031
 1ZK  HG13  H  HCH3  0   0.227    2.5701  -3.7826   0.5293
 1ZK  HG21  H  HCH3  0   0.231    1.7811  -1.2771  -2.9134
 1ZK  HG22  H  HCH3  0   0.231    1.6278  -3.0263  -3.0310
 1ZK  HG23  H  HCH3  0   0.224    0.4493  -2.1081  -2.1055
 1ZK  HOB1  H  HOH1  0   0.445    0.4662  -1.8077   1.2036
 1ZK  H9    H  HNH1  0   0.396    4.8667  -1.0583   0.3042
 1ZK  HA4   H  HCH1  0   0.293    5.5129   0.9015  -1.7850
 1ZK  HB    H  HCH1  0   0.228    7.4194   1.7105  -0.3961
 1ZK  HG14  H  HCH2  0   0.232    7.1960   1.5978   2.0488
 1ZK  HG15  H  HCH2  0   0.215    5.9428   0.3981   1.9222
 1ZK  HG24  H  HCH3  0   0.224    4.6174   2.2331   0.6959
 1ZK  HG25  H  HCH3  0   0.236    6.0114   3.2938   0.8616
 1ZK  HG26  H  HCH3  0   0.232    5.3199   2.9879  -0.7322
 1ZK  HD11  H  HCH3  0   0.224    7.5954  -1.2530   0.9920
 1ZK  HD14  H  HCH3  0   0.225    8.8287  -0.0018   0.9427
 1ZK  HD15  H  HCH3  0   0.235    8.1977  -0.5635   2.4837
 1ZK  HN1   H  HNH1  0   0.407    8.0255   0.7403  -2.1781
 1ZK  HM1   H  HCH2  0   0.263    8.4592  -1.9784  -3.1477
 1ZK  HM2   H  HCH2  0   0.276    9.4399  -0.5470  -3.4356
 1ZK  H31   H  HCR6  0   0.264    9.1401  -3.5494  -1.4517
 1ZK  H41   H  HCR6  0   0.272   10.7273  -4.1483   0.3776
 1ZK  H51   H  HCR6  0   0.269   12.3153  -2.3932   1.1991
 1ZK  H61   H  HCR6  0   0.262   12.2484  -0.1539   0.1416

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
 1ZK  C     CA    single    1.525  0.021  1.525
 1ZK  C     O     double    1.231  0.020  1.231
 1ZK  CA    O1    single    1.401  0.020  1.401
 1ZK  CA    HA1   single    0.970  0.020  1.090
 1ZK  CA    HA2   single    0.970  0.020  1.090
 1ZK  C1    C2    aromatic  1.372  0.020  1.372
 1ZK  C1    C1A   aromatic  1.427  0.020  1.427
 1ZK  C1    O1    single    1.345  0.020  1.345
 1ZK  C2    C3    aromatic  1.411  0.020  1.411
 1ZK  C2    H2    single    0.930  0.020  1.080
 1ZK  C3    C4    aromatic  1.365  0.020  1.365
 1ZK  C3    H3    single    0.930  0.020  1.080
 1ZK  C4    C4A   aromatic  1.416  0.020  1.416
 1ZK  C4    H4    single    0.930  0.020  1.080
 1ZK  C4A   C5    aromatic  1.414  0.020  1.414
 1ZK  C4A   C1A   aromatic  1.418  0.020  1.418
 1ZK  C5    C6    aromatic  1.368  0.020  1.368
 1ZK  C5    H5    single    0.930  0.020  1.080
 1ZK  C6    C7    aromatic  1.409  0.020  1.409
 1ZK  C6    H6    single    0.930  0.020  1.080
 1ZK  C7    C8    aromatic  1.370  0.020  1.370
 1ZK  C7    H7    single    0.930  0.020  1.080
 1ZK  C8    C1A   aromatic  1.414  0.020  1.414
 1ZK  C8    H8    single    0.930  0.020  1.080
 1ZK  N     CA1   single    1.437  0.020  1.437
 1ZK  N     H     single    0.860  0.020  0.860
 1ZK  CA1   C9    single    1.530  0.020  1.530
 1ZK  CA1   CB    single    1.546  0.020  1.546
 1ZK  CA1   HA    single    0.970  0.020  1.090
 1ZK  C9    O2    double    1.220  0.020  1.220
 1ZK  CB    CG    single    1.483  0.020  1.483
 1ZK  CB    HB2   single    0.970  0.020  1.090
 1ZK  CB    HB3   single    0.970  0.020  1.090
 1ZK  CG    ND1   aromatic  1.374  0.020  1.374
 1ZK  CG    CD2   aromatic  1.358  0.020  1.358
 1ZK  ND1   CE1   aromatic  1.322  0.020  1.322
 1ZK  ND1   HD1   single    0.860  0.020  1.020
 1ZK  CD2   NE2   aromatic  1.368  0.020  1.368
 1ZK  CD2   HD2   single    0.930  0.020  1.080
 1ZK  CE1   NE2   aromatic  1.320  0.020  1.320
 1ZK  CE1   HE1   single    0.930  0.020  1.080
 1ZK  NE2   HE2   single    0.860  0.020  1.020
 1ZK  N1    CA2   single    1.454  0.020  1.454
 1ZK  N1    H1    single    0.860  0.020  1.020
 1ZK  CA2   CB1   single    1.530  0.020  1.530
 1ZK  CA2   CH    single    1.537  0.020  1.537
 1ZK  CA2   HA3   single    0.970  0.020  1.090
 1ZK  CB1   CG1   single    1.528  0.020  1.528
 1ZK  CB1   HB21  single    0.970  0.020  1.090
 1ZK  CB1   HB31  single    0.970  0.020  1.090
 1ZK  CG1   CD1   single    1.530  0.020  1.530
 1ZK  CG1   CD21  single    1.530  0.020  1.530
 1ZK  CG1   HG    single    0.970  0.020  1.090
 1ZK  CD1   CE11  single    1.523  0.020  1.523
 1ZK  CD1   HD12  single    0.970  0.020  1.090
 1ZK  CD1   HD13  single    0.970  0.020  1.090
 1ZK  CD21  CE2   single    1.527  0.020  1.527
 1ZK  CD21  HD23  single    0.970  0.020  1.090
 1ZK  CD21  HD22  single    0.970  0.020  1.090
 1ZK  CE11  CZ    single    1.524  0.020  1.524
 1ZK  CE11  HE12  single    0.970  0.020  1.090
 1ZK  CE11  HE13  single    0.970  0.020  1.090
 1ZK  CE2   CZ    single    1.523  0.020  1.523
 1ZK  CE2   HE23  single    0.970  0.020  1.090
 1ZK  CE2   HE22  single    0.970  0.020  1.090
 1ZK  CZ    HZ2   single    0.970  0.020  1.090
 1ZK  CZ    HZ3   single    0.970  0.020  1.090
 1ZK  CH    OH    single    1.409  0.020  1.409
 1ZK  CH    CB11  single    1.543  0.020  1.543
 1ZK  CH    HH    single    0.970  0.020  1.090
 1ZK  OH    HO    single    0.850  0.020  0.980
 1ZK  CB11  CA'   single    1.534  0.020  1.534
 1ZK  CB11  OB1   single    1.411  0.020  1.411
 1ZK  CB11  HB1   single    0.970  0.020  1.090
 1ZK  CA'   CB'   single    1.558  0.020  1.558
 1ZK  CA'   CC    single    1.520  0.020  1.520
 1ZK  CA'   HA'   single    0.970  0.020  1.090
 1ZK  CB'   CG11  single    1.528  0.020  1.528
 1ZK  CB'   CG2   single    1.525  0.020  1.525
 1ZK  CB'   HB'   single    0.970  0.020  1.090
 1ZK  CG11  HG11  single    0.970  0.020  1.090
 1ZK  CG11  HG12  single    0.970  0.020  1.090
 1ZK  CG11  HG13  single    0.970  0.020  1.090
 1ZK  CG2   HG21  single    0.970  0.020  1.090
 1ZK  CG2   HG22  single    0.970  0.020  1.090
 1ZK  CG2   HG23  single    0.970  0.020  1.090
 1ZK  OB1   HOB1  single    0.850  0.020  0.980
 1ZK  CC    O3    double    1.223  0.020  1.223
 1ZK  N2    CA3   single    1.436  0.020  1.436
 1ZK  N2    H9    single    0.860  0.020  1.020
 1ZK  CA3   CD    single    1.532  0.020  1.532
 1ZK  CA3   CB2   single    1.546  0.020  1.546
 1ZK  CA3   HA4   single    0.970  0.020  1.090
 1ZK  CD    O4    double    1.221  0.020  1.221
 1ZK  CB2   CG12  single    1.531  0.020  1.531
 1ZK  CB2   CG21  single    1.526  0.020  1.526
 1ZK  CB2   HB    single    0.970  0.020  1.090
 1ZK  CG12  CD11  single    1.524  0.020  1.524
 1ZK  CG12  HG14  single    0.970  0.020  1.090
 1ZK  CG12  HG15  single    0.970  0.020  1.090
 1ZK  CG21  HG24  single    0.970  0.020  1.090
 1ZK  CG21  HG25  single    0.970  0.020  1.090
 1ZK  CG21  HG26  single    0.970  0.020  1.090
 1ZK  CD11  HD11  single    0.970  0.020  1.090
 1ZK  CD11  HD14  single    0.970  0.020  1.090
 1ZK  CD11  HD15  single    0.970  0.020  1.090
 1ZK  N3    CM    single    1.447  0.020  1.447
 1ZK  N3    HN1   single    0.860  0.020  1.020
 1ZK  CM    C21   single    1.508  0.020  1.508
 1ZK  CM    HM1   single    0.970  0.020  1.090
 1ZK  CM    HM2   single    0.970  0.020  1.090
 1ZK  C21   C31   aromatic  1.389  0.020  1.389
 1ZK  C21   N11   aromatic  1.331  0.020  1.331
 1ZK  C31   C41   aromatic  1.387  0.020  1.387
 1ZK  C31   H31   single    0.930  0.020  1.080
 1ZK  C41   C51   aromatic  1.386  0.020  1.386
 1ZK  C41   H41   single    0.930  0.020  1.080
 1ZK  C51   C61   aromatic  1.388  0.020  1.388
 1ZK  C51   H51   single    0.930  0.020  1.080
 1ZK  C61   N11   aromatic  1.326  0.020  1.326
 1ZK  C61   H61   single    0.930  0.020  1.080
 1ZK  C     N     single    1.345  0.020  1.345
 1ZK  C9    N1    single    1.338  0.020  1.338
 1ZK  CC    N2    single    1.347  0.020  1.347
 1ZK  CD    N3    single    1.342  0.020  1.342

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
 1ZK  N     C     O     124.30  3.000
 1ZK  N     C     CA    111.00  2.800
 1ZK  O     C     CA    120.80  1.700
 1ZK  HA2   CA    HA1   107.35  3.000
 1ZK  HA2   CA    O1    111.60  3.000
 1ZK  HA1   CA    O1    111.63  3.000
 1ZK  HA2   CA    C     111.00  3.000
 1ZK  HA1   CA    C     108.47  3.000
 1ZK  O1    CA    C     106.79  3.000
 1ZK  O1    C1    C1A   114.71  3.000
 1ZK  O1    C1    C2    124.73  3.000
 1ZK  C1A   C1    C2    120.56  3.000
 1ZK  H2    C2    C3    118.60  3.000
 1ZK  H2    C2    C1    121.51  3.000
 1ZK  C3    C2    C1    119.89  3.000
 1ZK  H3    C3    C4    120.20  3.000
 1ZK  H3    C3    C2    118.54  3.000
 1ZK  C4    C3    C2    121.26  3.000
 1ZK  H4    C4    C4A   119.29  3.000
 1ZK  H4    C4    C3    120.75  3.000
 1ZK  C4A   C4    C3    119.96  3.000
 1ZK  C1A   C4A   C5    118.75  3.000
 1ZK  C1A   C4A   C4    119.71  3.000
 1ZK  C5    C4A   C4    121.54  3.000
 1ZK  H5    C5    C6    120.37  3.000
 1ZK  H5    C5    C4A   118.71  3.000
 1ZK  C6    C5    C4A   120.92  3.000
 1ZK  H6    C6    C7    119.74  3.000
 1ZK  H6    C6    C5    120.12  3.000
 1ZK  C7    C6    C5    120.14  3.000
 1ZK  H7    C7    C8    119.87  3.000
 1ZK  H7    C7    C6    119.69  3.000
 1ZK  C8    C7    C6    120.44  3.000
 1ZK  H8    C8    C1A   119.88  3.000
 1ZK  H8    C8    C7    119.65  3.000
 1ZK  C1A   C8    C7    120.47  3.000
 1ZK  C8    C1A   C4A   119.27  3.000
 1ZK  C8    C1A   C1    122.11  3.000
 1ZK  C4A   C1A   C1    118.62  3.000
 1ZK  C1    O1    CA    118.92  3.000
 1ZK  H     N     CA1   116.86  3.000
 1ZK  H     N     C     119.51  3.000
 1ZK  CA1   N     C     123.57  3.000
 1ZK  HA    CA1   CB    108.31  3.000
 1ZK  HA    CA1   C9    109.45  3.000
 1ZK  CB    CA1   C9    110.08  3.000
 1ZK  HA    CA1   N     108.45  3.000
 1ZK  CB    CA1   N     111.27  3.000
 1ZK  C9    CA1   N     109.24  3.000
 1ZK  N1    C9    O2    124.73  3.000
 1ZK  N1    C9    CA1   114.09  3.000
 1ZK  O2    C9    CA1   121.18  3.000
 1ZK  HB3   CB    HB2   106.80  3.000
 1ZK  HB3   CB    CG    108.93  3.000
 1ZK  HB2   CB    CG    110.57  3.000
 1ZK  HB3   CB    CA1   109.87  3.000
 1ZK  HB2   CB    CA1   109.75  3.000
 1ZK  CG    CB    CA1   110.83  3.000
 1ZK  CD2   CG    ND1   105.68  3.000
 1ZK  CD2   CG    CB    130.81  3.000
 1ZK  ND1   CG    CB    123.31  3.000
 1ZK  HD1   ND1   CE1   124.02  3.000
 1ZK  HD1   ND1   CG    125.72  3.000
 1ZK  CE1   ND1   CG    110.24  3.000
 1ZK  HD2   CD2   NE2   122.50  3.000
 1ZK  HD2   CD2   CG    130.54  3.000
 1ZK  NE2   CD2   CG    106.95  3.000
 1ZK  HE1   CE1   NE2   126.41  3.000
 1ZK  HE1   CE1   ND1   126.28  3.000
 1ZK  NE2   CE1   ND1   107.29  3.000
 1ZK  HE2   NE2   CE1   124.52  3.000
 1ZK  HE2   NE2   CD2   125.64  3.000
 1ZK  CE1   NE2   CD2   109.84  3.000
 1ZK  H1    N1    CA2   117.14  3.000
 1ZK  H1    N1    C9    118.06  3.000
 1ZK  CA2   N1    C9    124.72  3.000
 1ZK  HA3   CA2   CH    107.13  3.000
 1ZK  HA3   CA2   CB1   109.11  3.000
 1ZK  CH    CA2   CB1   112.64  3.000
 1ZK  HA3   CA2   N1    107.24  3.000
 1ZK  CH    CA2   N1    112.84  3.000
 1ZK  CB1   CA2   N1    107.71  3.000
 1ZK  HB31  CB1   HB21  106.15  3.000
 1ZK  HB31  CB1   CG1   108.71  3.000
 1ZK  HB21  CB1   CG1   108.44  3.000
 1ZK  HB31  CB1   CA2   108.98  3.000
 1ZK  HB21  CB1   CA2   107.64  3.000
 1ZK  CG1   CB1   CA2   116.44  3.000
 1ZK  HG    CG1   CD21  107.99  3.000
 1ZK  HG    CG1   CD1   107.18  3.000
 1ZK  CD21  CG1   CD1   110.74  3.000
 1ZK  HG    CG1   CB1   109.14  3.000
 1ZK  CD21  CG1   CB1   112.51  3.000
 1ZK  CD1   CG1   CB1   109.12  3.000
 1ZK  HD13  CD1   HD12  106.37  3.000
 1ZK  HD13  CD1   CE11  110.39  3.000
 1ZK  HD12  CD1   CE11  109.09  3.000
 1ZK  HD13  CD1   CG1   109.44  3.000
 1ZK  HD12  CD1   CG1   108.88  3.000
 1ZK  CE11  CD1   CG1   112.48  3.000
 1ZK  HD22  CD21  HD23  106.23  3.000
 1ZK  HD22  CD21  CE2   109.45  3.000
 1ZK  HD23  CD21  CE2   108.91  3.000
 1ZK  HD22  CD21  CG1   108.95  3.000
 1ZK  HD23  CD21  CG1   110.39  3.000
 1ZK  CE2   CD21  CG1   112.69  3.000
 1ZK  HE13  CE11  HE12  106.51  3.000
 1ZK  HE13  CE11  CZ    109.39  3.000
 1ZK  HE12  CE11  CZ    110.48  3.000
 1ZK  HE13  CE11  CD1   109.53  3.000
 1ZK  HE12  CE11  CD1   110.05  3.000
 1ZK  CZ    CE11  CD1   110.78  3.000
 1ZK  HE22  CE2   HE23  106.20  3.000
 1ZK  HE22  CE2   CZ    110.44  3.000
 1ZK  HE23  CE2   CZ    108.98  3.000
 1ZK  HE22  CE2   CD21  109.69  3.000
 1ZK  HE23  CE2   CD21  109.23  3.000
 1ZK  CZ    CE2   CD21  112.12  3.000
 1ZK  HZ3   CZ    HZ2   106.49  3.000
 1ZK  HZ3   CZ    CE2   110.33  3.000
 1ZK  HZ2   CZ    CE2   109.59  3.000
 1ZK  HZ3   CZ    CE11  110.48  3.000
 1ZK  HZ2   CZ    CE11  109.14  3.000
 1ZK  CE2   CZ    CE11  110.71  3.000
 1ZK  HH    CH    CB11  107.72  3.000
 1ZK  HH    CH    OH    105.56  3.000
 1ZK  CB11  CH    OH    111.25  3.000
 1ZK  HH    CH    CA2   105.30  3.000
 1ZK  CB11  CH    CA2   113.83  3.000
 1ZK  OH    CH    CA2   112.52  3.000
 1ZK  HO    OH    CH    108.80  3.000
 1ZK  HB1   CB11  OB1   106.09  3.000
 1ZK  HB1   CB11  CA'   108.78  3.000
 1ZK  OB1   CB11  CA'   111.43  3.000
 1ZK  HB1   CB11  CH    107.94  3.000
 1ZK  OB1   CB11  CH    110.94  3.000
 1ZK  CA'   CB11  CH    111.43  3.000
 1ZK  HA'   CA'   CC    108.11  3.000
 1ZK  HA'   CA'   CB'   107.34  3.000
 1ZK  CC    CA'   CB'   107.36  3.000
 1ZK  HA'   CA'   CB11  107.95  3.000
 1ZK  CC    CA'   CB11  110.29  3.000
 1ZK  CB'   CA'   CB11  115.54  3.000
 1ZK  HB'   CB'   CG2   107.44  3.000
 1ZK  HB'   CB'   CG11  105.63  3.000
 1ZK  CG2   CB'   CG11  110.85  3.000
 1ZK  HB'   CB'   CA'   105.61  3.000
 1ZK  CG2   CB'   CA'   113.54  3.000
 1ZK  CG11  CB'   CA'   113.14  3.000
 1ZK  HG13  CG11  HG12  107.46  3.000
 1ZK  HG13  CG11  HG11  108.25  3.000
 1ZK  HG12  CG11  HG11  107.25  3.000
 1ZK  HG13  CG11  CB'   111.51  3.000
 1ZK  HG12  CG11  CB'   109.93  3.000
 1ZK  HG11  CG11  CB'   112.24  3.000
 1ZK  HG23  CG2   HG22  107.32  3.000
 1ZK  HG23  CG2   HG21  108.15  3.000
 1ZK  HG22  CG2   HG21  107.63  3.000
 1ZK  HG23  CG2   CB'   111.45  3.000
 1ZK  HG22  CG2   CB'   109.92  3.000
 1ZK  HG21  CG2   CB'   112.18  3.000
 1ZK  HOB1  OB1   CB11  109.09  3.000
 1ZK  N2    CC    O3    123.25  3.000
 1ZK  N2    CC    CA'   114.20  3.000
 1ZK  O3    CC    CA'   122.53  3.000
 1ZK  H9    N2    CA3   117.24  3.000
 1ZK  H9    N2    CC    117.41  3.000
 1ZK  CA3   N2    CC    124.13  3.000
 1ZK  HA4   CA3   CB2   106.89  3.000
 1ZK  HA4   CA3   CD    105.82  3.000
 1ZK  CB2   CA3   CD    115.36  3.000
 1ZK  HA4   CA3   N2    106.97  3.000
 1ZK  CB2   CA3   N2    111.83  3.000
 1ZK  CD    CA3   N2    109.43  3.000
 1ZK  N3    CD    O4    122.88  3.000
 1ZK  N3    CD    CA3   114.89  3.000
 1ZK  O4    CD    CA3   122.18  3.000
 1ZK  HB    CB2   CG21  107.32  3.000
 1ZK  HB    CB2   CG12  107.86  3.000
 1ZK  CG21  CB2   CG12  109.86  3.000
 1ZK  HB    CB2   CA3   107.73  3.000
 1ZK  CG21  CB2   CA3   108.99  3.000
 1ZK  CG12  CB2   CA3   114.79  3.000
 1ZK  HG15  CG12  HG14  105.28  3.000
 1ZK  HG15  CG12  CD11  109.95  3.000
 1ZK  HG14  CG12  CD11  108.47  3.000
 1ZK  HG15  CG12  CB2   109.34  3.000
 1ZK  HG14  CG12  CB2   106.77  3.000
 1ZK  CD11  CG12  CB2   116.41  3.000
 1ZK  HG26  CG21  HG25  107.94  3.000
 1ZK  HG26  CG21  HG24  107.63  3.000
 1ZK  HG25  CG21  HG24  107.43  3.000
 1ZK  HG26  CG21  CB2   111.49  3.000
 1ZK  HG25  CG21  CB2   110.80  3.000
 1ZK  HG24  CG21  CB2   111.36  3.000
 1ZK  HD15  CD11  HD14  107.38  3.000
 1ZK  HD15  CD11  HD11  106.87  3.000
 1ZK  HD14  CD11  HD11  107.54  3.000
 1ZK  HD15  CD11  CG12  110.31  3.000
 1ZK  HD14  CD11  CG12  111.48  3.000
 1ZK  HD11  CD11  CG12  113.00  3.000
 1ZK  HN1   N3    CM    117.45  3.000
 1ZK  HN1   N3    CD    119.72  3.000
 1ZK  CM    N3    CD    122.46  3.000
 1ZK  HM2   CM    HM1   107.67  3.000
 1ZK  HM2   CM    C21   109.71  3.000
 1ZK  HM1   CM    C21   110.66  3.000
 1ZK  HM2   CM    N3    107.51  3.000
 1ZK  HM1   CM    N3    109.65  3.000
 1ZK  C21   CM    N3    111.52  3.000
 1ZK  N11   C21   C31   122.45  3.000
 1ZK  N11   C21   CM    116.30  3.000
 1ZK  C31   C21   CM    121.22  3.000
 1ZK  H31   C31   C41   121.11  3.000
 1ZK  H31   C31   C21   120.03  3.000
 1ZK  C41   C31   C21   118.86  3.000
 1ZK  H41   C41   C51   120.75  3.000
 1ZK  H41   C41   C31   120.51  3.000
 1ZK  C51   C41   C31   118.75  3.000
 1ZK  H51   C51   C61   120.30  3.000
 1ZK  H51   C51   C41   121.58  3.000
 1ZK  C61   C51   C41   118.12  3.000
 1ZK  H61   C61   N11   116.45  3.000
 1ZK  H61   C61   C51   120.11  3.000
 1ZK  N11   C61   C51   123.44  3.000
 1ZK  C61   N11   C21   118.38  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
 1ZK  CONST_01  C4    C3    C2    C1      0.00   0.0  0
 1ZK  CONST_02  C4    C4A   C1A   C1      0.00   0.0  0
 1ZK  CONST_03  C5    C4A   C1A   C1    180.00   0.0  0
 1ZK  CONST_04  C7    C8    C1A   C1    180.00   0.0  0
 1ZK  CONST_05  C4A   C1A   C1    C2      0.00   0.0  0
 1ZK  CONST_06  C8    C1A   C1    C2    180.00   0.0  0
 1ZK  CONST_07  C4A   C4    C3    C2      0.00   0.0  0
 1ZK  CONST_08  C1A   C1    C2    C3      0.00   0.0  0
 1ZK  CONST_09  C5    C4A   C4    C3    180.00   0.0  0
 1ZK  CONST_10  C1A   C4A   C4    C3      0.00   0.0  0
 1ZK  CONST_11  C6    C5    C4A   C4    180.00   0.0  0
 1ZK  CONST_12  C8    C1A   C4A   C4    180.00   0.0  0
 1ZK  CONST_13  C7    C6    C5    C4A     0.00   0.0  0
 1ZK  CONST_14  C7    C8    C1A   C4A     0.00   0.0  0
 1ZK  CONST_15  C8    C1A   C4A   C5      0.00   0.0  0
 1ZK  CONST_16  C8    C7    C6    C5      0.00   0.0  0
 1ZK  CONST_17  C1A   C4A   C5    C6      0.00   0.0  0
 1ZK  CONST_18  C1A   C8    C7    C6      0.00   0.0  0
 1ZK  CONST_19  NE2   CE1   ND1   CG      0.00   0.0  0
 1ZK  CONST_20  CE1   NE2   CD2   CG      0.00   0.0  0
 1ZK  CONST_21  NE2   CD2   CG    ND1     0.00   0.0  0
 1ZK  CONST_22  CD2   NE2   CE1   ND1     0.00   0.0  0
 1ZK  CONST_23  CE1   ND1   CG    CD2     0.00   0.0  0
 1ZK  CONST_24  C51   C41   C31   C21     0.00   0.0  0
 1ZK  CONST_25  C51   C61   N11   C21     0.00   0.0  0
 1ZK  CONST_26  C61   N11   C21   C31     0.00   0.0  0
 1ZK  CONST_27  C61   C51   C41   C31     0.00   0.0  0
 1ZK  CONST_28  N11   C21   C31   C41     0.00   0.0  0
 1ZK  CONST_29  N11   C61   C51   C41     0.00   0.0  0
 1ZK  CONST_30  O1    C1    C2    C3    180.00   0.0  0
 1ZK  CONST_31  O1    C1    C1A   C4A   180.00   0.0  0
 1ZK  CONST_32  O1    C1    C1A   C8      0.00   0.0  0
 1ZK  CONST_33  CE1   ND1   CG    CB    180.00   0.0  0
 1ZK  CONST_34  NE2   CD2   CG    CB    180.00   0.0  0
 1ZK  CONST_35  C41   C31   C21   CM    180.00   0.0  0
 1ZK  CONST_36  C61   N11   C21   CM    180.00   0.0  0
 1ZK  CONST_37  H3    C3    C2    C1    180.00   0.0  0
 1ZK  CONST_38  H8    C8    C1A   C1      0.00   0.0  0
 1ZK  CONST_39  H4    C4    C3    C2    180.00   0.0  0
 1ZK  CONST_40  H2    C2    C3    C4    180.00   0.0  0
 1ZK  CONST_41  H5    C5    C4A   C4      0.00   0.0  0
 1ZK  CONST_42  H6    C6    C5    C4A   180.00   0.0  0
 1ZK  CONST_43  H7    C7    C6    C5    180.00   0.0  0
 1ZK  CONST_44  HE1   CE1   ND1   CG    180.00   0.0  0
 1ZK  CONST_45  HE2   NE2   CD2   CG    180.00   0.0  0
 1ZK  CONST_46  HD2   CD2   CG    ND1   180.00   0.0  0
 1ZK  CONST_47  HD1   ND1   CG    CD2   180.00   0.0  0
 1ZK  CONST_48  H41   C41   C31   C21   180.00   0.0  0
 1ZK  CONST_49  H61   C61   N11   C21   180.00   0.0  0
 1ZK  CONST_50  H51   C51   C41   C31   180.00   0.0  0
 1ZK  CONST_51  H31   C31   C41   C51   180.00   0.0  0
 1ZK  CONST_52  CA1   N     C     CA    180.00   0.0  0
 1ZK  CONST_53  CA1   N     C     O       0.00   0.0  0
 1ZK  CONST_54  CA2   N1    C9    CA1   180.00   0.0  0
 1ZK  CONST_55  CA2   N1    C9    O2      0.00   0.0  0
 1ZK  CONST_56  CA3   N2    CC    CA'   180.00   0.0  0
 1ZK  CONST_57  CA3   N2    CC    O3      0.00   0.0  0
 1ZK  CONST_58  CM    N3    CD    CA3   180.00   0.0  0
 1ZK  CONST_59  CM    N3    CD    O4      0.00   0.0  0
 1ZK  CONST_60  H     N     C     CA      0.00   0.0  0
 1ZK  CONST_61  H1    N1    C9    CA1     0.00   0.0  0
 1ZK  CONST_62  H9    N2    CC    CA'     0.00   0.0  0
 1ZK  CONST_63  HN1   N3    CD    CA3     0.00   0.0  0
 1ZK  Var_01    CZ    CE11  CD1   CG1    56.62  30.0  1
 1ZK  Var_02    CZ    CE2   CD21  CG1   -53.01  30.0  1
 1ZK  Var_03    CE2   CZ    CE11  CD1   -56.56  30.0  1
 1ZK  Var_04    CE11  CZ    CE2   CD21   55.06  30.0  1
 1ZK  Var_05    C2    C1    O1    CA      0.93  30.0  2
 1ZK  Var_06    ND1   CG    CB    CA1    85.92  30.0  2
 1ZK  Var_07    C31   C21   CM    N3    104.76  30.0  2
 1ZK  Var_08    C21   CM    N3    CD    -79.79  30.0  3
 1ZK  Var_09    HA1   CA    O1    C1     59.42  30.0  1
 1ZK  Var_10    O1    CA    C     O     -28.89  30.0  3
 1ZK  Var_11    HG11  CG11  CB'   CA'    70.52  30.0  3
 1ZK  Var_12    HG21  CG2   CB'   CA'    51.32  30.0  3
 1ZK  Var_13    HD11  CD11  CG12  CB2   -68.35  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
 1ZK  chir_01  CA1   N     C9    CB    positiv
 1ZK  chir_02  CA2   N1    CB1   CH    negativ
 1ZK  chir_03  CG1   CB1   CD1   CD21  positiv
 1ZK  chir_04  CH    OH    CB11  CA2   negativ
 1ZK  chir_05  CB11  OB1   CH    CA'   negativ
 1ZK  chir_06  CA'   CB11  CB'   CC    negativ
 1ZK  chir_07  CA3   N2    CB2   CD    negativ
 1ZK  chir_08  CB2   CA3   CG12  CG21  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
 1ZK  plan-1  CB   0.020
 1ZK  plan-1  CG   0.020
 1ZK  plan-1  ND1  0.020
 1ZK  plan-1  CD2  0.020
 1ZK  plan-1  CE1  0.020
 1ZK  plan-1  NE2  0.020
 1ZK  plan-1  HD1  0.020
 1ZK  plan-1  HD2  0.020
 1ZK  plan-1  HE1  0.020
 1ZK  plan-1  HE2  0.020
 1ZK  plan-2  CM   0.020
 1ZK  plan-2  C21  0.020
 1ZK  plan-2  C31  0.020
 1ZK  plan-2  C41  0.020
 1ZK  plan-2  C51  0.020
 1ZK  plan-2  C61  0.020
 1ZK  plan-2  N11  0.020
 1ZK  plan-2  H31  0.020
 1ZK  plan-2  H41  0.020
 1ZK  plan-2  H51  0.020
 1ZK  plan-2  H61  0.020
 1ZK  plan-3  C1   0.020
 1ZK  plan-3  C2   0.020
 1ZK  plan-3  C3   0.020
 1ZK  plan-3  C4   0.020
 1ZK  plan-3  C4A  0.020
 1ZK  plan-3  C5   0.020
 1ZK  plan-3  C6   0.020
 1ZK  plan-3  C7   0.020
 1ZK  plan-3  C8   0.020
 1ZK  plan-3  C1A  0.020
 1ZK  plan-3  O1   0.020
 1ZK  plan-3  H2   0.020
 1ZK  plan-3  H3   0.020
 1ZK  plan-3  H4   0.020
 1ZK  plan-3  H5   0.020
 1ZK  plan-3  H6   0.020
 1ZK  plan-3  H7   0.020
 1ZK  plan-3  H8   0.020
 1ZK  plan-4  CA1  0.020
 1ZK  plan-4  C9   0.020
 1ZK  plan-4  O2   0.020
 1ZK  plan-4  N1   0.020
 1ZK  plan-4  CA2  0.020
 1ZK  plan-4  H1   0.020
 1ZK  plan-5  CA'  0.020
 1ZK  plan-5  CC   0.020
 1ZK  plan-5  O3   0.020
 1ZK  plan-5  N2   0.020
 1ZK  plan-5  CA3  0.020
 1ZK  plan-5  H9   0.020
 1ZK  plan-6  CA3  0.020
 1ZK  plan-6  CD   0.020
 1ZK  plan-6  O4   0.020
 1ZK  plan-6  N3   0.020
 1ZK  plan-6  CM   0.020
 1ZK  plan-6  HN1  0.020
 1ZK  plan-7  C    0.020
 1ZK  plan-7  CA   0.020
 1ZK  plan-7  O    0.020
 1ZK  plan-7  N    0.020
 1ZK  plan-7  CA1  0.020
 1ZK  plan-7  H    0.020

