# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 04:51:43 2022
#   Inital geometry file: a 168 line input string
#   Ligand name: N-(sulfanylacetyl)-D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)NC(=O)CS)[C@H](O)CCl
#
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
 0ZJ  0ZJ  N-(sulfanylacetyl)-D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide  peptide  71  35  .  2019-03-22  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0ZJ
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
 0ZJ  C1    C   C     0   0.562  20.4545  53.8800  44.2368
 0ZJ  O2    O   O     0  -0.486  19.3960  53.2871  44.3835
 0ZJ  C2    C   CH2   0  -0.675  21.6435  53.5190  45.1092
 0ZJ  S2    S   S2    0  -0.232  22.9883  54.7307  45.2274
 0ZJ  N     N   NH1   0  -0.641  20.6376  54.8205  43.3044
 0ZJ  CA    C   CH1   0  -0.142  19.5535  55.2550  42.4593
 0ZJ  C     C   C     0   0.558  18.4456  55.8662  43.3219
 0ZJ  O     O   O     0  -0.494  18.7394  56.6217  44.2401
 0ZJ  CB    C   CH2   0  -0.556  20.0788  56.3197  41.4845
 0ZJ  CG    C   CR6   0   0.106  19.0254  56.7716  40.5134
 0ZJ  CD1   C   CR16  0  -0.300  18.8104  56.0672  39.3311
 0ZJ  CD2   C   CR16  0  -0.287  18.2149  57.8679  40.7958
 0ZJ  CE1   C   CR16  0  -0.240  17.8029  56.4425  38.4534
 0ZJ  CE2   C   CR16  0  -0.242  17.2025  58.2437  39.9231
 0ZJ  CZ    C   CR16  0  -0.264  16.9914  57.5296  38.7508
 0ZJ  N1    N   NT    0  -0.452  17.1731  55.6073  42.9994
 0ZJ  CA1   C   CH1   0  -0.224  16.1104  56.2848  43.7162
 0ZJ  C3    C   C     0   0.582  16.0133  55.7630  45.1465
 0ZJ  O1    O   O     0  -0.483  16.1111  54.5710  45.3937
 0ZJ  CB1   C   CH2   0  -0.471  14.8573  55.9272  42.9062
 0ZJ  CG1   C   CH2   0  -0.469  15.1871  54.5658  42.3048
 0ZJ  CD    C   CH2   0  -0.282  16.6782  54.6602  42.0026
 0ZJ  N2    N   NH1   0  -0.636  15.7620  56.7062  46.0685
 0ZJ  CA2   C   CH1   0  -0.115  15.5524  56.4425  47.4732
 0ZJ  C4    C   CH1   0   0.072  14.2407  57.0774  47.9540
 0ZJ  CB2   C   CH2   0  -0.414  16.7448  56.9092  48.3079
 0ZJ  CG2   C   CH2   0  -0.482  18.0264  56.1534  47.9837
 0ZJ  CD3   C   CH2   0  -0.272  19.1555  56.5827  48.9052
 0ZJ  NE    N   NH1   0  -0.639  20.3681  55.8413  48.5985
 0ZJ  CZ1   C   C     0   0.822  21.4316  55.7805  49.3890
 0ZJ  NH1   N   NC2   1  -0.822  22.4630  55.0112  49.0600
 0ZJ  NH2   N   NH2   0  -0.814  21.4597  56.4661  50.5258
 0ZJ  O3    O   OH1   0  -0.657  14.0170  56.5620  49.2447
 0ZJ  CM    C   CH2   0  -0.486  13.0416  56.7208  47.0698
 0ZJ  CL    CL  CL    0  -0.168  12.8530  57.8401  45.6737
 0ZJ  H21   H   HCH2  0   0.308  21.2740  53.2727  46.1035
 0ZJ  H22   H   HCH2  0   0.321  22.0988  52.6114  44.7067
 0ZJ  HS2   H   HSH1  0   0.241  22.3141  55.6720  45.9004
 0ZJ  H     H   HNH1  0   0.407  21.5131  55.3235  43.2802
 0ZJ  HA    H   HCH1  0   0.284  19.1855  54.4044  41.8818
 0ZJ  HB2   H   HCH2  0   0.268  20.4581  57.1687  42.0584
 0ZJ  HB3   H   HCH2  0   0.277  20.9243  55.8898  40.9426
 0ZJ  HD1   H   HCR6  0   0.250  19.4379  55.2149  39.0961
 0ZJ  HD2   H   HCR6  0   0.250  18.3731  58.4339  41.7068
 0ZJ  HE1   H   HCR6  0   0.254  17.6507  55.8847  37.5382
 0ZJ  HE2   H   HCR6  0   0.254  16.5802  59.0979  40.1574
 0ZJ  HZ    H   HCR6  0   0.254  16.2032  57.8233  38.0695
 0ZJ  HA1   H   HCH1  0   0.279  16.2814  57.3642  43.7134
 0ZJ  HB21  H   HCH2  0   0.258  13.9521  55.9300  43.5125
 0ZJ  HB31  H   HCH2  0   0.255  14.7248  56.6724  42.1194
 0ZJ  HG2   H   HCH2  0   0.246  14.9955  53.7727  43.0266
 0ZJ  HG3   H   HCH2  0   0.254  14.6077  54.3500  41.4084
 0ZJ  HD21  H   HCH2  0   0.254  16.8523  55.0404  40.9936
 0ZJ  HD3   H   HCH2  0   0.255  17.1760  53.6948  42.0929
 0ZJ  H1    H   HNH1  0   0.396  15.7773  57.6708  45.7747
 0ZJ  HA2   H   HCH1  0   0.259  15.4438  55.3596  47.5778
 0ZJ  H35   H   HCH1  0   0.229  14.3502  58.1706  47.9764
 0ZJ  HB22  H   HCH2  0   0.230  16.8935  57.9831  48.1520
 0ZJ  HB32  H   HCH2  0   0.243  16.5067  56.7776  49.3651
 0ZJ  HG21  H   HCH2  0   0.241  17.8616  55.0786  48.0983
 0ZJ  HG31  H   HCH2  0   0.249  18.3195  56.3267  46.9451
 0ZJ  HD22  H   HCH2  0   0.256  19.3302  57.6588  48.8074
 0ZJ  HD31  H   HCH2  0   0.255  18.8660  56.3860  49.9403
 0ZJ  HE    H   HNH1  0   0.432  20.4278  55.3950  47.6953
 0ZJ  HH1   H   HNC2  0   0.431  23.3120  55.0182  49.6002
 0ZJ  HH21  H   HNH2  0   0.434  22.2566  56.4163  51.1388
 0ZJ  HH22  H   HNH2  0   0.443  20.7826  57.1824  50.7263
 0ZJ  H36   H   HOH1  0   0.460  13.3583  57.1065  49.6876
 0ZJ  H34   H   HNC2  0   0.428  22.4419  54.4216  48.2443
 0ZJ  HM1   H   HCH2  0   0.290  13.1104  55.7089  46.6717
 0ZJ  HM2   H   HCH2  0   0.298  12.1208  56.8087  47.6438

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
 0ZJ  C1   O2    double    1.222  0.020  1.222
 0ZJ  C1   C2    single    1.518  0.020  1.518
 0ZJ  C1   N     single    1.337  0.020  1.337
 0ZJ  C2   S2    single    1.814  0.020  1.814
 0ZJ  C2   H21   single    0.970  0.020  1.090
 0ZJ  C2   H22   single    0.970  0.020  1.090
 0ZJ  S2   HS2   single    1.200  0.020  1.300
 0ZJ  N    CA    single    1.458  0.019  1.458
 0ZJ  N    H     single    0.860  0.020  0.860
 0ZJ  CA   C     single    1.525  0.021  1.525
 0ZJ  CA   CB    single    1.521  0.033  1.521
 0ZJ  CA   HA    single    0.970  0.020  0.970
 0ZJ  C    O     double    1.231  0.020  1.231
 0ZJ  C    N1    single    1.338  0.020  1.338
 0ZJ  CB   CG    single    1.502  0.020  1.502
 0ZJ  CB   HB2   single    0.970  0.020  1.090
 0ZJ  CB   HB3   single    0.970  0.020  1.090
 0ZJ  CG   CD1   aromatic  1.393  0.020  1.393
 0ZJ  CG   CD2   aromatic  1.392  0.020  1.392
 0ZJ  CD1  CE1   aromatic  1.388  0.020  1.388
 0ZJ  CD1  HD1   single    0.930  0.020  1.080
 0ZJ  CD2  CE2   aromatic  1.388  0.020  1.388
 0ZJ  CD2  HD2   single    0.930  0.020  1.080
 0ZJ  CE1  CZ    aromatic  1.389  0.020  1.389
 0ZJ  CE1  HE1   single    0.930  0.020  1.080
 0ZJ  CE2  CZ    aromatic  1.389  0.020  1.389
 0ZJ  CE2  HE2   single    0.930  0.020  1.080
 0ZJ  CZ   HZ    single    0.930  0.020  1.080
 0ZJ  N1   CA1   single    1.450  0.020  1.450
 0ZJ  N1   CD    single    1.461  0.020  1.461
 0ZJ  CA1  C3    single    1.526  0.020  1.526
 0ZJ  CA1  CB1   single    1.534  0.020  1.534
 0ZJ  CA1  HA1   single    0.970  0.020  1.090
 0ZJ  C3   O1    double    1.221  0.020  1.221
 0ZJ  C3   N2    single    1.343  0.020  1.343
 0ZJ  CB1  CG1   single    1.524  0.020  1.524
 0ZJ  CB1  HB21  single    0.970  0.020  1.090
 0ZJ  CB1  HB31  single    0.970  0.020  1.090
 0ZJ  CG1  CD    single    1.524  0.020  1.524
 0ZJ  CG1  HG2   single    0.970  0.020  1.090
 0ZJ  CG1  HG3   single    0.970  0.020  1.090
 0ZJ  CD   HD21  single    0.970  0.020  1.090
 0ZJ  CD   HD3   single    0.970  0.020  1.090
 0ZJ  N2   CA2   single    1.445  0.020  1.445
 0ZJ  N2   H1    single    0.860  0.020  1.020
 0ZJ  CA2  CB2   single    1.528  0.020  1.528
 0ZJ  CA2  C4    single    1.535  0.020  1.535
 0ZJ  CA2  HA2   single    0.970  0.020  1.090
 0ZJ  CB2  CG2   single    1.523  0.020  1.523
 0ZJ  CB2  HB22  single    0.970  0.020  1.090
 0ZJ  CB2  HB32  single    0.970  0.020  1.090
 0ZJ  CG2  CD3   single    1.519  0.020  1.519
 0ZJ  CG2  HG21  single    0.970  0.020  1.090
 0ZJ  CG2  HG31  single    0.970  0.020  1.090
 0ZJ  CD3  NE    single    1.454  0.020  1.454
 0ZJ  CD3  HD22  single    0.970  0.020  1.090
 0ZJ  CD3  HD31  single    0.970  0.020  1.090
 0ZJ  NE   CZ1   single    1.327  0.020  1.327
 0ZJ  NE   HE    single    0.860  0.020  1.020
 0ZJ  CZ1  NH1   double    1.328  0.020  1.328
 0ZJ  CZ1  NH2   single    1.328  0.020  1.328
 0ZJ  NH1  HH1   single    0.860  0.020  1.020
 0ZJ  NH1  H34   single    0.860  0.020  1.020
 0ZJ  NH2  HH21  single    0.860  0.020  1.020
 0ZJ  NH2  HH22  single    0.860  0.020  1.020
 0ZJ  C4   O3    single    1.408  0.020  1.408
 0ZJ  C4   CM    single    1.532  0.020  1.532
 0ZJ  CM   HM1   single    0.970  0.020  1.090
 0ZJ  CM   HM2   single    0.970  0.020  1.090
 0ZJ  CL   CM    single    1.799  0.020  1.799
 0ZJ  C4   H35   single    0.970  0.020  1.090
 0ZJ  O3   H36   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
 0ZJ  N     C1   C2    117.44  3.000
 0ZJ  N     C1   O2    122.93  3.000
 0ZJ  C2    C1   O2    119.61  3.000
 0ZJ  H22   C2   H21   106.86  3.000
 0ZJ  H22   C2   S2    105.67  3.000
 0ZJ  H21   C2   S2    110.07  3.000
 0ZJ  H22   C2   C1    108.19  3.000
 0ZJ  H21   C2   C1    108.22  3.000
 0ZJ  S2    C2   C1    117.33  3.000
 0ZJ  HS2   S2   C2     97.41  3.000
 0ZJ  H     N    CA    114.00  3.000
 0ZJ  H     N    C1    119.06  3.000
 0ZJ  CA    N    C1    121.19  3.000
 0ZJ  HA    CA   CB    109.00  3.000
 0ZJ  HA    CA   C     110.00  3.000
 0ZJ  CB    CA   C     110.50  1.500
 0ZJ  HA    CA   N     110.00  3.000
 0ZJ  CB    CA   N     110.40  1.500
 0ZJ  C     CA   N     111.00  2.800
 0ZJ  N1    C    O     121.88  3.000
 0ZJ  N1    C    CA    118.37  3.000
 0ZJ  O     C    CA    120.80  1.700
 0ZJ  HB3   CB   HB2   107.31  3.000
 0ZJ  HB3   CB   CG    109.90  3.000
 0ZJ  HB2   CB   CG    110.44  3.000
 0ZJ  HB3   CB   CA    107.86  3.000
 0ZJ  HB2   CB   CA    108.90  3.000
 0ZJ  CG    CB   CA    112.27  3.000
 0ZJ  CD2   CG   CD1   118.72  3.000
 0ZJ  CD2   CG   CB    120.92  3.000
 0ZJ  CD1   CG   CB    120.32  3.000
 0ZJ  HD1   CD1  CE1   119.71  3.000
 0ZJ  HD1   CD1  CG    119.49  3.000
 0ZJ  CE1   CD1  CG    120.80  3.000
 0ZJ  HD2   CD2  CE2   119.55  3.000
 0ZJ  HD2   CD2  CG    119.78  3.000
 0ZJ  CE2   CD2  CG    120.67  3.000
 0ZJ  HE1   CE1  CZ    120.15  3.000
 0ZJ  HE1   CE1  CD1   119.82  3.000
 0ZJ  CZ    CE1  CD1   120.03  3.000
 0ZJ  HE2   CE2  CZ    120.07  3.000
 0ZJ  HE2   CE2  CD2   119.78  3.000
 0ZJ  CZ    CE2  CD2   120.15  3.000
 0ZJ  HZ    CZ   CE2   120.17  3.000
 0ZJ  HZ    CZ   CE1   120.20  3.000
 0ZJ  CE2   CZ   CE1   119.63  3.000
 0ZJ  CD    N1   CA1   113.07  3.000
 0ZJ  CD    N1   C     127.72  3.000
 0ZJ  CA1   N1   C     119.18  3.000
 0ZJ  HA1   CA1  CB1   110.89  3.000
 0ZJ  HA1   CA1  C3    110.49  3.000
 0ZJ  CB1   CA1  C3    111.30  3.000
 0ZJ  HA1   CA1  N1    110.22  3.000
 0ZJ  CB1   CA1  N1    103.22  3.000
 0ZJ  C3    CA1  N1    110.51  3.000
 0ZJ  N2    C3   O1    124.17  3.000
 0ZJ  N2    C3   CA1   114.55  3.000
 0ZJ  O1    C3   CA1   121.23  3.000
 0ZJ  HB31  CB1  HB21  107.37  3.000
 0ZJ  HB31  CB1  CG1   110.58  3.000
 0ZJ  HB21  CB1  CG1   113.67  3.000
 0ZJ  HB31  CB1  CA1   108.70  3.000
 0ZJ  HB21  CB1  CA1   112.60  3.000
 0ZJ  CG1   CB1  CA1   103.87  3.000
 0ZJ  HG3   CG1  HG2   107.91  3.000
 0ZJ  HG3   CG1  CD    111.69  3.000
 0ZJ  HG2   CG1  CD    110.40  3.000
 0ZJ  HG3   CG1  CB1   112.74  3.000
 0ZJ  HG2   CG1  CB1   110.53  3.000
 0ZJ  CD    CG1  CB1   103.56  3.000
 0ZJ  HD3   CD   HD21  108.18  3.000
 0ZJ  HD3   CD   CG1   112.05  3.000
 0ZJ  HD21  CD   CG1   111.14  3.000
 0ZJ  HD3   CD   N1    111.28  3.000
 0ZJ  HD21  CD   N1    110.52  3.000
 0ZJ  CG1   CD   N1    103.66  3.000
 0ZJ  H1    N2   CA2   117.40  3.000
 0ZJ  H1    N2   C3    117.97  3.000
 0ZJ  CA2   N2   C3    124.51  3.000
 0ZJ  HA2   CA2  CB2   109.13  3.000
 0ZJ  HA2   CA2  C4    107.15  3.000
 0ZJ  CB2   CA2  C4    111.68  3.000
 0ZJ  HA2   CA2  N2    106.76  3.000
 0ZJ  C4    CA2  N2    110.68  3.000
 0ZJ  CB2   CA2  N2    111.23  3.000
 0ZJ  H35   C4   CM    108.74  3.000
 0ZJ  H35   C4   O3    111.18  3.000
 0ZJ  CM    C4   O3    108.64  3.000
 0ZJ  H35   C4   CA2   109.44  3.000
 0ZJ  CM    C4   CA2   113.07  3.000
 0ZJ  O3    C4   CA2   105.76  3.000
 0ZJ  HB32  CB2  HB22  106.60  3.000
 0ZJ  HB32  CB2  CG2   109.26  3.000
 0ZJ  HB22  CB2  CG2   110.00  3.000
 0ZJ  HB32  CB2  CA2   108.78  3.000
 0ZJ  HB22  CB2  CA2   109.12  3.000
 0ZJ  CG2   CB2  CA2   112.88  3.000
 0ZJ  HG31  CG2  HG21  107.21  3.000
 0ZJ  HG31  CG2  CD3   109.40  3.000
 0ZJ  HG21  CG2  CD3   109.04  3.000
 0ZJ  HG31  CG2  CB2   110.44  3.000
 0ZJ  HG21  CG2  CB2   109.80  3.000
 0ZJ  CD3   CG2  CB2   110.86  3.000
 0ZJ  HD31  CD3  HD22  107.69  3.000
 0ZJ  HD31  CD3  NE    109.20  3.000
 0ZJ  HD22  CD3  NE    110.45  3.000
 0ZJ  HD31  CD3  CG2   109.08  3.000
 0ZJ  HD22  CD3  CG2   110.02  3.000
 0ZJ  NE    CD3  CG2   110.35  3.000
 0ZJ  HE    NE   CZ1   117.75  3.000
 0ZJ  HE    NE   CD3   117.62  3.000
 0ZJ  CZ1   NE   CD3   124.49  3.000
 0ZJ  NH2   CZ1  NH1   119.65  3.000
 0ZJ  NH2   CZ1  NE    120.23  3.000
 0ZJ  NH1   CZ1  NE    120.10  3.000
 0ZJ  H34   NH1  HH1   117.18  3.000
 0ZJ  H34   NH1  CZ1   121.58  3.000
 0ZJ  HH1   NH1  CZ1   121.21  3.000
 0ZJ  HH22  NH2  HH21  116.53  3.000
 0ZJ  HH22  NH2  CZ1   121.61  3.000
 0ZJ  HH21  NH2  CZ1   120.84  3.000
 0ZJ  H36   O3   C4    108.87  3.000
 0ZJ  HM2   CM   HM1   108.73  3.000
 0ZJ  HM2   CM   CL    105.68  3.000
 0ZJ  HM1   CM   CL    107.51  3.000
 0ZJ  CL    CM   C4    112.65  3.000
 0ZJ  HM2   CM   C4    109.81  3.000
 0ZJ  HM1   CM   C4    112.18  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
 0ZJ  CONST_01  CZ    CE1  CD1  CG      0.00   0.0  0
 0ZJ  CONST_02  CZ    CE2  CD2  CG      0.00   0.0  0
 0ZJ  CONST_03  CE2   CD2  CG   CD1     0.00   0.0  0
 0ZJ  CONST_04  CE2   CZ   CE1  CD1     0.00   0.0  0
 0ZJ  CONST_05  CE1   CD1  CG   CD2     0.00   0.0  0
 0ZJ  CONST_06  CE1   CZ   CE2  CD2     0.00   0.0  0
 0ZJ  CONST_07  CE1   CD1  CG   CB    180.00   0.0  0
 0ZJ  CONST_08  CE2   CD2  CG   CB    180.00   0.0  0
 0ZJ  CONST_09  HE1   CE1  CD1  CG    180.00   0.0  0
 0ZJ  CONST_10  HE2   CE2  CD2  CG    180.00   0.0  0
 0ZJ  CONST_11  HD2   CD2  CG   CD1   180.00   0.0  0
 0ZJ  CONST_12  HZ    CZ   CE1  CD1   180.00   0.0  0
 0ZJ  CONST_13  HD1   CD1  CG   CD2   180.00   0.0  0
 0ZJ  CONST_14  CA1   N1   C    CA    180.00   0.0  0
 0ZJ  CONST_15  CD    N1   C    CA      0.00   0.0  0
 0ZJ  CONST_16  CA1   N1   C    O       0.00   0.0  0
 0ZJ  CONST_17  CD    N1   C    O     180.00   0.0  0
 0ZJ  CONST_18  CA2   N2   C3   CA1   180.00   0.0  0
 0ZJ  CONST_19  H1    N2   C3   CA1     0.00   0.0  0
 0ZJ  CONST_20  CA    N    C1   O2      0.00   0.0  0
 0ZJ  CONST_21  CA    N    C1   C2    180.00   0.0  0
 0ZJ  CONST_22  CA2   N2   C3   O1      0.00   0.0  0
 0ZJ  CONST_23  NH1   CZ1  NE   CD3   180.00   0.0  0
 0ZJ  CONST_24  NH2   CZ1  NE   CD3     0.00   0.0  0
 0ZJ  CONST_25  H     N    C1   O2    180.00   0.0  0
 0ZJ  CONST_26  HH1   NH1  CZ1  NE    180.00   0.0  0
 0ZJ  CONST_27  H34   NH1  CZ1  NE      0.00   0.0  0
 0ZJ  CONST_28  HH21  NH2  CZ1  NE    180.00   0.0  0
 0ZJ  CONST_29  HH22  NH2  CZ1  NE      0.00   0.0  0
 0ZJ  CONST_30  HE    NE   CZ1  NH1     0.00   0.0  0
 0ZJ  Var_01    CB1   CG1  CD   N1     28.52  30.0  1
 0ZJ  Var_02    CG1   CD   N1   CA1   -10.65  30.0  1
 0ZJ  Var_03    CD    CG1  CB1  CA1   -35.86  30.0  1
 0ZJ  Var_04    CD1   CG   CB   CA    -85.98  30.0  2
 0ZJ  Var_05    S2    C2   C1   O2   -161.28  30.0  3
 0ZJ  Var_06    CD3   CG2  CB2  CA2  -175.95  30.0  3
 0ZJ  Var_07    NE    CD3  CG2  CB2   179.21  30.0  3
 0ZJ  Var_08    CZ1   NE   CD3  CG2  -165.27  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
 0ZJ  chir_01  CA   N   C    CB   negativ
 0ZJ  chir_02  CA1  N1  C3   CB1  positiv
 0ZJ  chir_03  CA2  N2  CB2  C4   negativ
 0ZJ  chir_04  C4   O3  CA2  CM   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
 0ZJ  plan-1  CB    0.020
 0ZJ  plan-1  CG    0.020
 0ZJ  plan-1  CD1   0.020
 0ZJ  plan-1  CD2   0.020
 0ZJ  plan-1  CE1   0.020
 0ZJ  plan-1  CE2   0.020
 0ZJ  plan-1  CZ    0.020
 0ZJ  plan-1  HD1   0.020
 0ZJ  plan-1  HD2   0.020
 0ZJ  plan-1  HE1   0.020
 0ZJ  plan-1  HE2   0.020
 0ZJ  plan-1  HZ    0.020
 0ZJ  plan-2  CA    0.020
 0ZJ  plan-2  C     0.020
 0ZJ  plan-2  O     0.020
 0ZJ  plan-2  N1    0.020
 0ZJ  plan-2  CA1   0.020
 0ZJ  plan-2  CD    0.020
 0ZJ  plan-3  CA1   0.020
 0ZJ  plan-3  C3    0.020
 0ZJ  plan-3  O1    0.020
 0ZJ  plan-3  N2    0.020
 0ZJ  plan-3  CA2   0.020
 0ZJ  plan-3  H1    0.020
 0ZJ  plan-4  C1    0.020
 0ZJ  plan-4  O2    0.020
 0ZJ  plan-4  C2    0.020
 0ZJ  plan-4  N     0.020
 0ZJ  plan-4  CA    0.020
 0ZJ  plan-4  H     0.020
 0ZJ  plan-5  CD3   0.020
 0ZJ  plan-5  NE    0.020
 0ZJ  plan-5  CZ1   0.020
 0ZJ  plan-5  NH1   0.020
 0ZJ  plan-5  NH2   0.020
 0ZJ  plan-5  HE    0.020
 0ZJ  plan-5  HH1   0.020
 0ZJ  plan-5  HH21  0.020
 0ZJ  plan-5  HH22  0.020
 0ZJ  plan-5  H34   0.020

