# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 23:54:16 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: N-[(1S)-1-carboxy-3-phenylpropyl]-L-leucyl-L-tryptophan
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(O)=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
 0ZN  0ZN  N-[(1S)-1-carboxy-3-phenylpropyl]-L-leucyl-L-tryptophan  peptide  68  35  .  2022-03-10  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_0ZN
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
 0ZN  CA    C  CH1   0  -0.204  -1.6240   2.5382  -0.0160
 0ZN  CB1   C  CH2   0  -0.452  -2.6843   1.4626   0.2767
 0ZN  CG    C  CH2   0  -0.505  -2.2360   0.0629  -0.1491
 0ZN  CD    C  CR6   0   0.156  -3.2721  -0.9745   0.1767
 0ZN  CE1   C  CR16  0  -0.302  -4.3216  -1.2354  -0.7008
 0ZN  CE2   C  CR16  0  -0.314  -3.2090  -1.6928   1.3672
 0ZN  CZ1   C  CR16  0  -0.240  -5.2752  -2.1993  -0.4049
 0ZN  CZ2   C  CR16  0  -0.242  -4.1587  -2.6602   1.6686
 0ZN  CH    C  CR16  0  -0.275  -5.1953  -2.9186   0.7812
 0ZN  CB2   C  C     0   0.548  -2.2141   3.9111   0.2625
 0ZN  OG1   O  O     0  -0.432  -1.9729   4.5871   1.2280
 0ZN  OG2   O  OH1   0  -0.598  -3.0674   4.2754  -0.6907
 0ZN  N     N  NH1   0  -0.607  -0.4096   2.3416   0.7412
 0ZN  CA1   C  CH1   0  -0.185   0.7584   1.9861  -0.0489
 0ZN  C     C  C     0   0.534   1.7416   1.2656   0.8625
 0ZN  O     O  O     0  -0.478   2.1671   1.7558   1.8961
 0ZN  CB    C  CH2   0  -0.396   1.4104   3.2312  -0.6481
 0ZN  CG1   C  CH1   0  -0.258   2.6207   2.9709  -1.5479
 0ZN  CD1   C  CH3   0  -0.652   2.2680   2.1292  -2.7724
 0ZN  CD2   C  CH3   0  -0.649   3.2259   4.3030  -1.9808
 0ZN  N1    N  NH1   0  -0.643   2.0871   0.0376   0.4480
 0ZN  CA2   C  CH1   0  -0.153   2.9210  -0.8298   1.2304
 0ZN  C1    C  C     0   0.538   4.3421  -0.2955   1.2898
 0ZN  O1    O  O     0  -0.423   4.8305   0.4488   0.4816
 0ZN  CB3   C  CH2   0  -0.587   2.9228  -2.2517   0.6306
 0ZN  CG2   C  CR5   0   0.003   1.5383  -2.7754   0.4330
 0ZN  CD11  C  CR15  0  -0.067   0.7391  -3.3737   1.3677
 0ZN  CD21  C  CR56  0   0.010   0.7429  -2.6589  -0.7544
 0ZN  NE1   N  NR15  0  -0.687  -0.4891  -3.6345   0.8341
 0ZN  CE21  C  CR56  0   0.369  -0.5253  -3.2042  -0.4591
 0ZN  CE3   C  CR16  0  -0.400   0.9765  -2.1372  -2.0348
 0ZN  CZ21  C  CR16  0  -0.274  -1.5565  -3.2381  -1.3943
 0ZN  CZ3   C  CR16  0  -0.263  -0.0476  -2.1591  -2.9613
 0ZN  CH2   C  CR16  0  -0.282  -1.3023  -2.7041  -2.6420
 0ZN  OXT   O  OH1   0  -0.592   4.9945  -0.8006   2.3271
 0ZN  HA2   H  HCH1  0   0.268  -1.4031   2.4923  -1.0893
 0ZN  HB11  H  HCH2  0   0.248  -2.9114   1.4689   1.3479
 0ZN  HB12  H  HCH2  0   0.258  -3.6135   1.7121  -0.2398
 0ZN  HG1   H  HCH2  0   0.251  -2.0320   0.0549  -1.2230
 0ZN  HG2   H  HCH2  0   0.233  -1.2994  -0.2107   0.3447
 0ZN  HE1   H  HCR6  0   0.242  -4.3818  -0.6913  -1.6364
 0ZN  HE2   H  HCR6  0   0.243  -2.3965  -1.5073   2.0606
 0ZN  HZ1   H  HCR6  0   0.251  -6.0771  -2.3947  -1.1054
 0ZN  HZ2   H  HCR6  0   0.252  -4.0864  -3.2152   2.5956
 0ZN  HH    H  HCR6  0   0.252  -5.9350  -3.6749   1.0106
 0ZN  HO2   H  HOH1  0   0.481  -3.4616   5.1330  -0.4727
 0ZN  H     H  HNH1  0   0.362  -0.5641   1.6882   1.4959
 0ZN  HA    H  HCH1  0   0.220   0.4825   1.3071  -0.8717
 0ZN  HB2   H  HCH2  0   0.228   0.6541   3.7735  -1.2273
 0ZN  HB3   H  HCH2  0   0.233   1.6935   3.8898   0.1770
 0ZN  HG    H  HCH1  0   0.232   3.3785   2.4278  -0.9714
 0ZN  HD11  H  HCH3  0   0.207   1.9636   1.1137  -2.5146
 0ZN  HD12  H  HCH3  0   0.218   1.4519   2.5843  -3.3394
 0ZN  HD13  H  HCH3  0   0.233   3.1250   2.0404  -3.4420
 0ZN  HD21  H  HCH3  0   0.226   3.5252   4.9050  -1.1210
 0ZN  HD22  H  HCH3  0   0.226   4.1094   4.1528  -2.6030
 0ZN  HD23  H  HCH3  0   0.214   2.5069   4.8872  -2.5608
 0ZN  H1    H  HNH1  0   0.405   1.6585  -0.3230  -0.3882
 0ZN  HA1   H  HCH1  0   0.292   2.5305  -0.8956   2.2499
 0ZN  HB21  H  HCH2  0   0.269   3.4619  -2.2417  -0.3208
 0ZN  HB31  H  HCH2  0   0.285   3.4879  -2.9001   1.3005
 0ZN  HD1   H  HCR5  0   0.285   0.9601  -3.6347   2.3911
 0ZN  HE11  H  HNR5  0   0.406  -1.2541  -4.0603   1.3294
 0ZN  HE3   H  HCR6  0   0.249   1.9479  -1.7381  -2.3079
 0ZN  HZ21  H  HCR6  0   0.261  -2.5262  -3.6506  -1.1460
 0ZN  HZ3   H  HCR6  0   0.247   0.1193  -1.7571  -3.9523
 0ZN  HH2   H  HCR6  0   0.247  -2.0867  -2.7025  -3.3874
 0ZN  HXT   H  HOH1  0   0.485   5.9163  -0.5012   2.3231

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
 0ZN  CA    CB1   single    1.539  0.020  1.539
 0ZN  CA    CB2   single    1.520  0.020  1.520
 0ZN  CA    HA2   single    0.970  0.020  1.090
 0ZN  CB1   CG    single    1.530  0.020  1.530
 0ZN  CB1   HB11  single    0.970  0.020  1.090
 0ZN  CB1   HB12  single    0.970  0.020  1.090
 0ZN  CG    CD    single    1.502  0.020  1.502
 0ZN  CG    HG1   single    0.970  0.020  1.090
 0ZN  CG    HG2   single    0.970  0.020  1.090
 0ZN  CD    CE1   aromatic  1.393  0.020  1.393
 0ZN  CD    CE2   aromatic  1.392  0.020  1.392
 0ZN  CE1   CZ1   aromatic  1.388  0.020  1.388
 0ZN  CE1   HE1   single    0.930  0.020  1.080
 0ZN  CE2   CZ2   aromatic  1.389  0.020  1.389
 0ZN  CE2   HE2   single    0.930  0.020  1.080
 0ZN  CZ1   CH    aromatic  1.390  0.020  1.390
 0ZN  CZ1   HZ1   single    0.930  0.020  1.080
 0ZN  CZ2   CH    aromatic  1.389  0.020  1.389
 0ZN  CZ2   HZ2   single    0.930  0.020  1.080
 0ZN  CH    HH    single    0.930  0.020  1.080
 0ZN  CB2   OG1   double    1.203  0.020  1.203
 0ZN  CB2   OG2   single    1.330  0.020  1.330
 0ZN  OG2   HO2   single    0.850  0.020  0.980
 0ZN  N     CA1   single    1.454  0.020  1.454
 0ZN  N     H     single    0.860  0.020  0.860
 0ZN  CA1   C     single    1.522  0.020  1.522
 0ZN  CA1   CB    single    1.528  0.020  1.528
 0ZN  CA1   HA    single    0.970  0.020  1.090
 0ZN  C     O     double    1.231  0.020  1.231
 0ZN  CB    CG1   single    1.530  0.020  1.530
 0ZN  CB    HB2   single    0.970  0.020  1.090
 0ZN  CB    HB3   single    0.970  0.020  1.090
 0ZN  CG1   CD1   single    1.527  0.020  1.527
 0ZN  CG1   CD2   single    1.526  0.020  1.526
 0ZN  CG1   HG    single    0.970  0.020  1.090
 0ZN  CD1   HD11  single    0.970  0.020  1.090
 0ZN  CD1   HD12  single    0.970  0.020  1.090
 0ZN  CD1   HD13  single    0.970  0.020  1.090
 0ZN  CD2   HD21  single    0.970  0.020  1.090
 0ZN  CD2   HD22  single    0.970  0.020  1.090
 0ZN  CD2   HD23  single    0.970  0.020  1.090
 0ZN  N1    CA2   single    1.435  0.020  1.435
 0ZN  N1    H1    single    0.860  0.020  1.020
 0ZN  CA2   C1    single    1.519  0.020  1.519
 0ZN  CA2   CB3   single    1.543  0.020  1.543
 0ZN  CA2   HA1   single    0.970  0.020  1.090
 0ZN  C1    O1    double    1.202  0.020  1.202
 0ZN  C1    OXT   single    1.325  0.020  1.325
 0ZN  CB3   CG2   single    1.493  0.020  1.493
 0ZN  CB3   HB21  single    0.970  0.020  1.090
 0ZN  CB3   HB31  single    0.970  0.020  1.090
 0ZN  CG2   CD11  aromatic  1.368  0.020  1.368
 0ZN  CG2   CD21  aromatic  1.434  0.020  1.434
 0ZN  CD11  NE1   aromatic  1.364  0.020  1.364
 0ZN  CD11  HD1   single    0.930  0.020  1.080
 0ZN  CD21  CE21  aromatic  1.412  0.020  1.412
 0ZN  CD21  CE3   aromatic  1.402  0.020  1.402
 0ZN  NE1   CE21  aromatic  1.363  0.020  1.363
 0ZN  NE1   HE11  single    0.860  0.020  1.020
 0ZN  CE21  CZ21  aromatic  1.392  0.020  1.392
 0ZN  CE3   CZ3   aromatic  1.381  0.020  1.381
 0ZN  CE3   HE3   single    0.930  0.020  1.080
 0ZN  CZ21  CH2   aromatic  1.381  0.020  1.381
 0ZN  CZ21  HZ21  single    0.930  0.020  1.080
 0ZN  CZ3   CH2   aromatic  1.405  0.020  1.405
 0ZN  CZ3   HZ3   single    0.930  0.020  1.080
 0ZN  CH2   HH2   single    0.930  0.020  1.080
 0ZN  OXT   HXT   single    0.850  0.020  0.980
 0ZN  CA    N     single    1.458  0.019  1.458
 0ZN  C     N1    single    1.341  0.020  1.341

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
 0ZN  HA2   CA    N     109.75  3.000
 0ZN  N     CA    CB2   110.68  3.000
 0ZN  HA2   CA    CB2   107.17  3.000
 0ZN  N     CA    CB1   112.61  3.000
 0ZN  HA2   CA    CB1   107.21  3.000
 0ZN  CB2   CA    CB1   109.21  3.000
 0ZN  HB12  CB1   HB11  106.55  3.000
 0ZN  HB12  CB1   CG    109.07  3.000
 0ZN  HB11  CB1   CG    109.78  3.000
 0ZN  HB12  CB1   CA    109.67  3.000
 0ZN  HB11  CB1   CA    108.96  3.000
 0ZN  CG    CB1   CA    112.62  3.000
 0ZN  HG2   CG    HG1   106.37  3.000
 0ZN  HG2   CG    CD    108.66  3.000
 0ZN  HG1   CG    CD    109.68  3.000
 0ZN  HG2   CG    CB1   110.74  3.000
 0ZN  HG1   CG    CB1   109.56  3.000
 0ZN  CD    CG    CB1   111.68  3.000
 0ZN  CE2   CD    CE1   118.45  3.000
 0ZN  CE2   CD    CG    120.71  3.000
 0ZN  CE1   CD    CG    120.83  3.000
 0ZN  HE1   CE1   CZ1   119.64  3.000
 0ZN  HE1   CE1   CD    119.45  3.000
 0ZN  CZ1   CE1   CD    120.90  3.000
 0ZN  HE2   CE2   CZ2   119.53  3.000
 0ZN  HE2   CE2   CD    119.52  3.000
 0ZN  CZ2   CE2   CD    120.94  3.000
 0ZN  HZ1   CZ1   CH    120.10  3.000
 0ZN  HZ1   CZ1   CE1   119.76  3.000
 0ZN  CH    CZ1   CE1   120.14  3.000
 0ZN  HZ2   CZ2   CH    120.10  3.000
 0ZN  HZ2   CZ2   CE2   119.81  3.000
 0ZN  CH    CZ2   CE2   120.09  3.000
 0ZN  HH    CH    CZ2   120.31  3.000
 0ZN  HH    CH    CZ1   120.21  3.000
 0ZN  CZ2   CH    CZ1   119.47  3.000
 0ZN  OG2   CB2   OG1   123.36  3.000
 0ZN  OG2   CB2   CA    111.41  3.000
 0ZN  OG1   CB2   CA    125.22  3.000
 0ZN  HO2   OG2   CB2   110.01  3.000
 0ZN  H     N     CA1   111.76  3.000
 0ZN  H     N     CA    114.00  3.000
 0ZN  CA1   N     CA    115.07  3.000
 0ZN  HA    CA1   CB    108.43  3.000
 0ZN  HA    CA1   C     108.49  3.000
 0ZN  CB    CA1   C     110.18  3.000
 0ZN  HA    CA1   N     110.81  3.000
 0ZN  CB    CA1   N     110.89  3.000
 0ZN  C     CA1   N     108.02  3.000
 0ZN  N1    C     O     122.66  3.000
 0ZN  N1    C     CA1   114.50  3.000
 0ZN  O     C     CA1   122.83  3.000
 0ZN  HB3   CB    HB2   106.23  3.000
 0ZN  HB3   CB    CG1   109.97  3.000
 0ZN  HB2   CB    CG1   108.60  3.000
 0ZN  HB3   CB    CA1   107.79  3.000
 0ZN  HB2   CB    CA1   108.42  3.000
 0ZN  CG1   CB    CA1   115.43  3.000
 0ZN  HG    CG1   CD2   107.92  3.000
 0ZN  HG    CG1   CD1   107.96  3.000
 0ZN  CD2   CG1   CD1   110.20  3.000
 0ZN  HG    CG1   CB    108.77  3.000
 0ZN  CD2   CG1   CB    109.39  3.000
 0ZN  CD1   CG1   CB    112.49  3.000
 0ZN  HD13  CD1   HD12  107.58  3.000
 0ZN  HD13  CD1   HD11  106.77  3.000
 0ZN  HD12  CD1   HD11  107.57  3.000
 0ZN  HD13  CD1   CG1   110.83  3.000
 0ZN  HD12  CD1   CG1   111.03  3.000
 0ZN  HD11  CD1   CG1   112.82  3.000
 0ZN  HD23  CD2   HD22  107.68  3.000
 0ZN  HD23  CD2   HD21  107.68  3.000
 0ZN  HD22  CD2   HD21  107.64  3.000
 0ZN  HD23  CD2   CG1   110.87  3.000
 0ZN  HD22  CD2   CG1   111.27  3.000
 0ZN  HD21  CD2   CG1   111.52  3.000
 0ZN  H1    N1    CA2   118.94  3.000
 0ZN  H1    N1    C     118.36  3.000
 0ZN  CA2   N1    C     122.31  3.000
 0ZN  HA1   CA2   CB3   107.90  3.000
 0ZN  HA1   CA2   C1    108.58  3.000
 0ZN  CB3   CA2   C1    109.76  3.000
 0ZN  HA1   CA2   N1    109.69  3.000
 0ZN  CB3   CA2   N1    110.22  3.000
 0ZN  C1    CA2   N1    110.63  3.000
 0ZN  OXT   C1    O1    124.20  3.000
 0ZN  OXT   C1    CA2   110.91  3.000
 0ZN  O1    C1    CA2   124.84  3.000
 0ZN  HB31  CB3   HB21  106.53  3.000
 0ZN  HB31  CB3   CG2   110.69  3.000
 0ZN  HB21  CB3   CG2   110.19  3.000
 0ZN  HB31  CB3   CA2   108.04  3.000
 0ZN  HB21  CB3   CA2   109.29  3.000
 0ZN  CG2   CB3   CA2   111.93  3.000
 0ZN  CD21  CG2   CD11  106.10  3.000
 0ZN  CD21  CG2   CB3   126.54  3.000
 0ZN  CD11  CG2   CB3   127.21  3.000
 0ZN  HD1   CD11  NE1   120.60  3.000
 0ZN  HD1   CD11  CG2   129.37  3.000
 0ZN  NE1   CD11  CG2   110.02  3.000
 0ZN  CE3   CD21  CE21  118.98  3.000
 0ZN  CE3   CD21  CG2   133.94  3.000
 0ZN  CE21  CD21  CG2   107.08  3.000
 0ZN  HE11  NE1   CE21  125.48  3.000
 0ZN  HE11  NE1   CD11  124.96  3.000
 0ZN  CE21  NE1   CD11  109.55  3.000
 0ZN  CZ21  CE21  NE1   130.47  3.000
 0ZN  CZ21  CE21  CD21  122.29  3.000
 0ZN  NE1   CE21  CD21  107.24  3.000
 0ZN  HE3   CE3   CZ3   120.04  3.000
 0ZN  HE3   CE3   CD21  121.06  3.000
 0ZN  CZ3   CE3   CD21  118.89  3.000
 0ZN  HZ21  CZ21  CH2   121.30  3.000
 0ZN  HZ21  CZ21  CE21  121.24  3.000
 0ZN  CH2   CZ21  CE21  117.46  3.000
 0ZN  HZ3   CZ3   CH2   119.34  3.000
 0ZN  HZ3   CZ3   CE3   119.60  3.000
 0ZN  CH2   CZ3   CE3   121.06  3.000
 0ZN  HH2   CH2   CZ3   119.36  3.000
 0ZN  HH2   CH2   CZ21  119.31  3.000
 0ZN  CZ3   CH2   CZ21  121.32  3.000
 0ZN  HXT   OXT   C1    110.32  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
 0ZN  CONST_01  CH    CZ1   CE1   CD      0.00   0.0  0
 0ZN  CONST_02  CH    CZ2   CE2   CD      0.00   0.0  0
 0ZN  CONST_03  CZ2   CE2   CD    CE1     0.00   0.0  0
 0ZN  CONST_04  CZ2   CH    CZ1   CE1     0.00   0.0  0
 0ZN  CONST_05  CZ1   CE1   CD    CE2     0.00   0.0  0
 0ZN  CONST_06  CZ1   CH    CZ2   CE2     0.00   0.0  0
 0ZN  CONST_07  CE21  NE1   CD11  CG2     0.00   0.0  0
 0ZN  CONST_08  NE1   CE21  CD21  CG2     0.00   0.0  0
 0ZN  CONST_09  CZ21  CE21  CD21  CG2   180.00   0.0  0
 0ZN  CONST_10  CZ3   CE3   CD21  CG2   180.00   0.0  0
 0ZN  CONST_11  CE21  CD21  CG2   CD11    0.00   0.0  0
 0ZN  CONST_12  CE3   CD21  CG2   CD11  180.00   0.0  0
 0ZN  CONST_13  CD21  CE21  NE1   CD11    0.00   0.0  0
 0ZN  CONST_14  CZ21  CE21  NE1   CD11  180.00   0.0  0
 0ZN  CONST_15  NE1   CD11  CG2   CD21    0.00   0.0  0
 0ZN  CONST_16  CH2   CZ21  CE21  CD21    0.00   0.0  0
 0ZN  CONST_17  CH2   CZ3   CE3   CD21    0.00   0.0  0
 0ZN  CONST_18  CE3   CD21  CE21  NE1   180.00   0.0  0
 0ZN  CONST_19  CH2   CZ21  CE21  NE1   180.00   0.0  0
 0ZN  CONST_20  CZ3   CE3   CD21  CE21    0.00   0.0  0
 0ZN  CONST_21  CZ3   CH2   CZ21  CE21    0.00   0.0  0
 0ZN  CONST_22  CZ21  CE21  CD21  CE3     0.00   0.0  0
 0ZN  CONST_23  CZ21  CH2   CZ3   CE3     0.00   0.0  0
 0ZN  CONST_24  CZ1   CE1   CD    CG    180.00   0.0  0
 0ZN  CONST_25  CZ2   CE2   CD    CG    180.00   0.0  0
 0ZN  CONST_26  NE1   CD11  CG2   CB3   180.00   0.0  0
 0ZN  CONST_27  CE21  CD21  CG2   CB3   180.00   0.0  0
 0ZN  CONST_28  CE3   CD21  CG2   CB3     0.00   0.0  0
 0ZN  CONST_29  HZ1   CZ1   CE1   CD    180.00   0.0  0
 0ZN  CONST_30  HZ2   CZ2   CE2   CD    180.00   0.0  0
 0ZN  CONST_31  HE2   CE2   CD    CE1   180.00   0.0  0
 0ZN  CONST_32  HH    CH    CZ1   CE1   180.00   0.0  0
 0ZN  CONST_33  HE1   CE1   CD    CE2   180.00   0.0  0
 0ZN  CONST_34  HE11  NE1   CD11  CG2   180.00   0.0  0
 0ZN  CONST_35  HE3   CE3   CD21  CG2     0.00   0.0  0
 0ZN  CONST_36  HD1   CD11  CG2   CD21  180.00   0.0  0
 0ZN  CONST_37  HZ21  CZ21  CE21  CD21  180.00   0.0  0
 0ZN  CONST_38  HZ3   CZ3   CE3   CD21  180.00   0.0  0
 0ZN  CONST_39  HH2   CH2   CZ21  CE21  180.00   0.0  0
 0ZN  CONST_40  CA2   N1    C     CA1   180.00   0.0  0
 0ZN  CONST_41  CA2   N1    C     O       0.00   0.0  0
 0ZN  CONST_42  H1    N1    C     CA1     0.00   0.0  0
 0ZN  CONST_43  HO2   OG2   CB2   CA    180.00   0.0  0
 0ZN  CONST_44  HXT   OXT   C1    CA2   180.00   0.0  0
 0ZN  Var_01    CE1   CD    CG    CB1    85.44  30.0  2
 0ZN  Var_02    CD11  CG2   CB3   CA2   -83.07  30.0  2
 0ZN  Var_03    CD    CG    CB1   CA    178.61  30.0  3
 0ZN  Var_04    CD1   CG1   CB    CA1    61.55  30.0  3
 0ZN  Var_05    HD11  CD1   CG1   CB    -65.75  30.0  3
 0ZN  Var_06    HD21  CD2   CG1   CB     58.24  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
 0ZN  chir_01  CA   CB1  CB2  N   negativ
 0ZN  chir_02  CA1  N    CB   C   negativ
 0ZN  chir_03  CA2  N1   CB3  C1  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
 0ZN  plan-1  CG    0.020
 0ZN  plan-1  CD    0.020
 0ZN  plan-1  CE1   0.020
 0ZN  plan-1  CE2   0.020
 0ZN  plan-1  CZ1   0.020
 0ZN  plan-1  CZ2   0.020
 0ZN  plan-1  CH    0.020
 0ZN  plan-1  HE1   0.020
 0ZN  plan-1  HE2   0.020
 0ZN  plan-1  HZ1   0.020
 0ZN  plan-1  HZ2   0.020
 0ZN  plan-1  HH    0.020
 0ZN  plan-2  CB3   0.020
 0ZN  plan-2  CG2   0.020
 0ZN  plan-2  CD11  0.020
 0ZN  plan-2  CD21  0.020
 0ZN  plan-2  NE1   0.020
 0ZN  plan-2  CE21  0.020
 0ZN  plan-2  CE3   0.020
 0ZN  plan-2  CZ21  0.020
 0ZN  plan-2  CZ3   0.020
 0ZN  plan-2  CH2   0.020
 0ZN  plan-2  HD1   0.020
 0ZN  plan-2  HE11  0.020
 0ZN  plan-2  HE3   0.020
 0ZN  plan-2  HZ21  0.020
 0ZN  plan-2  HZ3   0.020
 0ZN  plan-2  HH2   0.020
 0ZN  plan-3  CA1   0.020
 0ZN  plan-3  C     0.020
 0ZN  plan-3  O     0.020
 0ZN  plan-3  N1    0.020
 0ZN  plan-3  CA2   0.020
 0ZN  plan-3  H1    0.020
 0ZN  plan-4  CA    0.020
 0ZN  plan-4  CB2   0.020
 0ZN  plan-4  OG1   0.020
 0ZN  plan-4  OG2   0.020
 0ZN  plan-4  HO2   0.020
 0ZN  plan-5  CA2   0.020
 0ZN  plan-5  C1    0.020
 0ZN  plan-5  O1    0.020
 0ZN  plan-5  OXT   0.020
 0ZN  plan-5  HXT   0.020

