# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 19 09:06:15 2020
#   Inital geometry file: a 174 line input string
#   Ligand name: amino{[(4S)-4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)-5-(4-ethylpiperidin-1-yl)-5-oxopentyl]amino}methaniminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@H]1CCN(CC1)C(=O)[C@H](CCCNC(N)=[NH2+])N[S](=O)(=O)c2cccc3c(cccc23)N(C)C
#
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
 0ZI  0ZI  amino{[(4S)-4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)-5-(4-ethylpiperidin-1-yl)-5-oxopentyl]amino}methaniminium  peptide  74  35  .  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_0ZI
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
 0ZI  C1    C  CR6   0  -0.288   1.3587  -1.5713  -1.1346
 0ZI  C2    C  CR16  0  -0.243   1.7336  -1.1371  -2.3801
 0ZI  C3    C  CR16  0  -0.250   2.8291  -0.2730  -2.5231
 0ZI  C4    C  CR16  0  -0.289   3.5257   0.1333  -1.4206
 0ZI  C4A   C  CR66  0   0.057   3.1921  -0.3254  -0.1266
 0ZI  C5    C  CR6   0   0.305   3.9388   0.1118   1.0152
 0ZI  C6    C  CR16  0  -0.337   3.5067  -0.2512   2.2688
 0ZI  C7    C  CR16  0  -0.229   2.3993  -1.0985   2.4256
 0ZI  C8    C  CR16  0  -0.358   1.7117  -1.5853   1.3506
 0ZI  C8A   C  CR66  0   0.179   2.0724  -1.1907   0.0414
 0ZI  N     N  NT    0  -0.494   5.0603   0.9258   0.8087
 0ZI  CM1   C  CH3   0  -0.544   5.4287   1.8069   1.8947
 0ZI  CM2   C  CH3   0  -0.547   6.2244   0.2526   0.2514
 0ZI  S     S  S     0   1.363  -0.1078  -2.5811  -1.0491
 0ZI  O1S   O  OS    0  -0.645  -0.6248  -2.6920  -2.4036
 0ZI  O2S   O  OS    0  -0.657   0.1622  -3.7937  -0.2934
 0ZI  N1    N  NC1   0  -0.729  -1.2192  -1.7360  -0.1832
 0ZI  CA    C  CH1   0  -0.252  -1.5308  -0.3705  -0.5795
 0ZI  C     C  C     0   0.578  -1.1665   0.5556   0.5890
 0ZI  O     O  O     0  -0.494  -1.1477   0.0861   1.7210
 0ZI  CB    C  CH2   0  -0.398  -3.0093  -0.2334  -0.9570
 0ZI  CG    C  CH2   0  -0.491  -3.9669  -0.5210   0.1909
 0ZI  CD    C  CH2   0  -0.271  -5.4052  -0.5195  -0.2962
 0ZI  NE    N  NH1   0  -0.636  -6.3052  -0.7743   0.8157
 0ZI  CZ    C  C     0   0.828  -7.6275  -0.7745   0.7211
 0ZI  NH1   N  NH2   0  -0.816  -8.2157  -0.5418  -0.4440
 0ZI  NH2   N  NC2   1  -0.822  -8.3668  -1.0095   1.7985
 0ZI  N11   N  NT    0  -0.439  -0.9522   1.8531   0.3274
 0ZI  C21   C  CH2   0  -0.325  -0.5082   2.7489   1.3868
 0ZI  C31   C  CH2   0  -0.421   0.9769   3.0450   1.2272
 0ZI  C41   C  CH1   0  -0.231   1.3126   3.5991  -0.1579
 0ZI  C51   C  CH2   0  -0.420   0.7192   2.7003  -1.2424
 0ZI  C61   C  CH2   0  -0.342  -0.7581   2.4292  -0.9945
 0ZI  C1'   C  CH2   0  -0.424   2.8212   3.7946  -0.3014
 0ZI  C2'   C  CH3   0  -0.673   3.2704   4.3054  -1.6634
 0ZI  H2    H  HCR6  0   0.290   1.1793  -1.4335  -3.2587
 0ZI  H3    H  HCR6  0   0.272   3.0940   0.0922  -3.5055
 0ZI  H4    H  HCR6  0   0.281   4.3297   0.8472  -1.5327
 0ZI  H6    H  HCR6  0   0.268   4.0359   0.0825   3.1513
 0ZI  H7    H  HCR6  0   0.264   2.1032  -1.3943   3.4235
 0ZI  H8    H  HCR6  0   0.246   0.9130  -2.2863   1.5295
 0ZI  HM11  H  HCH3  0   0.214   5.8996   1.2902   2.7418
 0ZI  HM12  H  HCH3  0   0.248   6.1420   2.5426   1.5221
 0ZI  HM13  H  HCH3  0   0.244   4.5553   2.3444   2.2618
 0ZI  HM21  H  HCH3  0   0.253   5.9443  -0.4356  -0.5432
 0ZI  HM22  H  HCH3  0   0.241   6.9076   0.9901  -0.1714
 0ZI  HM23  H  HCH3  0   0.222   6.7696  -0.3203   1.0129
 0ZI  H     H  HNC1  0   0.416  -1.1339  -1.8470   0.8242
 0ZI  HA    H  HCH1  0   0.293  -0.9418  -0.1154  -1.4627
 0ZI  HB2   H  HCH2  0   0.251  -3.1881   0.7721  -1.3466
 0ZI  HB3   H  HCH2  0   0.256  -3.1956  -0.9275  -1.7798
 0ZI  HG2   H  HCH2  0   0.252  -3.7352  -1.4940   0.6321
 0ZI  HG3   H  HCH2  0   0.255  -3.8586   0.2300   0.9768
 0ZI  HD2   H  HCH2  0   0.259  -5.6420   0.4500  -0.7430
 0ZI  HD3   H  HCH2  0   0.260  -5.5372  -1.2835  -1.0679
 0ZI  HE    H  HNH1  0   0.427  -5.9006  -0.9965   1.7120
 0ZI  HH11  H  HNH2  0   0.447  -7.6906  -0.4492  -1.2967
 0ZI  HH12  H  HNH2  0   0.434  -9.2180  -0.5496  -0.5282
 0ZI  HH21  H  HNC2  0   0.431  -9.3711  -0.9830   1.7565
 0ZI  HH22  H  HNC2  0   0.432  -7.9474  -1.0901   2.7093
 0ZI  H21   H  HCH2  0   0.245  -1.0925   3.6711   1.3155
 0ZI  H22   H  HCH2  0   0.266  -0.7210   2.3056   2.3554
 0ZI  H31   H  HCH2  0   0.236   1.2862   3.7541   1.9995
 0ZI  H32   H  HCH2  0   0.229   1.5411   2.1210   1.3985
 0ZI  H41   H  HCH1  0   0.211   0.8350   4.5842  -0.2533
 0ZI  H51   H  HCH2  0   0.242   0.8278   3.1572  -2.2283
 0ZI  H52   H  HCH2  0   0.231   1.2577   1.7472  -1.2722
 0ZI  H61   H  HCH2  0   0.269  -1.1741   1.7939  -1.7719
 0ZI  H62   H  HCH2  0   0.256  -1.3277   3.3620  -1.0337
 0ZI  H1'1  H  HCH2  0   0.217   3.1475   4.4960   0.4730
 0ZI  H1'2  H  HCH2  0   0.233   3.3320   2.8518  -0.0820
 0ZI  H2'1  H  HCH3  0   0.220   3.1051   3.5661  -2.4483
 0ZI  H2'2  H  HCH3  0   0.216   2.7354   5.2138  -1.9479
 0ZI  H2'3  H  HCH3  0   0.229   4.3358   4.5380  -1.6586

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
 0ZI  C1   C2    aromatic  1.371  0.020  1.371
 0ZI  C1   C8A   aromatic  1.427  0.020  1.427
 0ZI  C1   S     single    1.783  0.020  1.783
 0ZI  C2   C3    aromatic  1.403  0.020  1.403
 0ZI  C2   H2    single    0.930  0.020  1.080
 0ZI  C3   C4    aromatic  1.366  0.020  1.366
 0ZI  C3   H3    single    0.930  0.020  1.080
 0ZI  C4   C4A   aromatic  1.413  0.020  1.413
 0ZI  C4   H4    single    0.930  0.020  1.080
 0ZI  C4A  C5    aromatic  1.433  0.020  1.433
 0ZI  C4A  C8A   aromatic  1.425  0.020  1.425
 0ZI  C5   C6    aromatic  1.375  0.020  1.375
 0ZI  C5   N     single    1.401  0.020  1.401
 0ZI  C6   C7    aromatic  1.403  0.020  1.403
 0ZI  C6   H6    single    0.930  0.020  1.080
 0ZI  C7   C8    aromatic  1.366  0.020  1.366
 0ZI  C7   H7    single    0.930  0.020  1.080
 0ZI  C8   C8A   aromatic  1.414  0.020  1.414
 0ZI  C8   H8    single    0.930  0.020  1.080
 0ZI  N    CM1   single    1.446  0.020  1.446
 0ZI  N    CM2   single    1.456  0.020  1.456
 0ZI  CM1  HM11  single    0.970  0.020  1.090
 0ZI  CM1  HM12  single    0.970  0.020  1.090
 0ZI  CM1  HM13  single    0.970  0.020  1.090
 0ZI  CM2  HM21  single    0.970  0.020  1.090
 0ZI  CM2  HM22  single    0.970  0.020  1.090
 0ZI  CM2  HM23  single    0.970  0.020  1.090
 0ZI  S    O1S   double    1.454  0.020  1.454
 0ZI  S    O2S   double    1.454  0.020  1.454
 0ZI  N1   CA    single    1.456  0.020  1.456
 0ZI  N1   H     single    0.890  0.020  1.040
 0ZI  CA   C     single    1.525  0.021  1.525
 0ZI  CA   CB    single    1.521  0.033  1.521
 0ZI  CA   HA    single    0.970  0.020  0.970
 0ZI  C    O     double    1.231  0.020  1.231
 0ZI  CB   CG    single    1.522  0.020  1.522
 0ZI  CB   HB2   single    0.970  0.020  1.090
 0ZI  CB   HB3   single    0.970  0.020  1.090
 0ZI  CG   CD    single    1.519  0.020  1.519
 0ZI  CG   HG2   single    0.970  0.020  1.090
 0ZI  CG   HG3   single    0.970  0.020  1.090
 0ZI  CD   NE    single    1.453  0.020  1.453
 0ZI  CD   HD2   single    0.970  0.020  1.090
 0ZI  CD   HD3   single    0.970  0.020  1.090
 0ZI  NE   CZ    single    1.326  0.020  1.326
 0ZI  NE   HE    single    0.860  0.020  1.020
 0ZI  CZ   NH1   single    1.326  0.020  1.326
 0ZI  CZ   NH2   double    1.328  0.020  1.328
 0ZI  NH1  HH11  single    0.860  0.020  1.020
 0ZI  NH1  HH12  single    0.860  0.020  1.020
 0ZI  NH2  HH21  single    0.860  0.020  1.020
 0ZI  NH2  HH22  single    0.860  0.020  1.020
 0ZI  N11  C21   single    1.457  0.020  1.457
 0ZI  N11  C61   single    1.455  0.020  1.455
 0ZI  C21  C31   single    1.523  0.020  1.523
 0ZI  C21  H21   single    0.970  0.020  1.090
 0ZI  C21  H22   single    0.970  0.020  1.090
 0ZI  C31  C41   single    1.529  0.020  1.529
 0ZI  C31  H31   single    0.970  0.020  1.090
 0ZI  C31  H32   single    0.970  0.020  1.090
 0ZI  C41  C51   single    1.528  0.020  1.528
 0ZI  C41  C1'   single    1.528  0.020  1.528
 0ZI  C41  H41   single    0.970  0.020  1.090
 0ZI  C51  C61   single    1.522  0.020  1.522
 0ZI  C51  H51   single    0.970  0.020  1.090
 0ZI  C51  H52   single    0.970  0.020  1.090
 0ZI  C61  H61   single    0.970  0.020  1.090
 0ZI  C61  H62   single    0.970  0.020  1.090
 0ZI  C1'  C2'   single    1.522  0.020  1.522
 0ZI  C1'  H1'1  single    0.970  0.020  1.090
 0ZI  C1'  H1'2  single    0.970  0.020  1.090
 0ZI  C2'  H2'1  single    0.970  0.020  1.090
 0ZI  C2'  H2'2  single    0.970  0.020  1.090
 0ZI  C2'  H2'3  single    0.970  0.020  1.090
 0ZI  S    N1    single    1.643  0.020  1.643
 0ZI  C    N11   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
 0ZI  S     C1   C8A   121.53  3.000
 0ZI  S     C1   C2    116.61  3.000
 0ZI  C8A   C1   C2    121.82  3.000
 0ZI  H2    C2   C3    119.13  3.000
 0ZI  H2    C2   C1    120.77  3.000
 0ZI  C3    C2   C1    120.08  3.000
 0ZI  H3    C3   C4    120.53  3.000
 0ZI  H3    C3   C2    119.48  3.000
 0ZI  C4    C3   C2    119.96  3.000
 0ZI  H4    C4   C4A   119.01  3.000
 0ZI  H4    C4   C3    119.48  3.000
 0ZI  C4A   C4   C3    121.48  3.000
 0ZI  C8A   C4A  C5    120.06  3.000
 0ZI  C8A   C4A  C4    119.39  3.000
 0ZI  C5    C4A  C4    120.52  3.000
 0ZI  N     C5   C6    122.64  3.000
 0ZI  N     C5   C4A   118.49  3.000
 0ZI  C6    C5   C4A   118.84  3.000
 0ZI  H6    C6   C7    118.76  3.000
 0ZI  H6    C6   C5    120.58  3.000
 0ZI  C7    C6   C5    120.63  3.000
 0ZI  H7    C7   C8    119.38  3.000
 0ZI  H7    C7   C6    118.95  3.000
 0ZI  C8    C7   C6    121.64  3.000
 0ZI  H8    C8   C8A   121.62  3.000
 0ZI  H8    C8   C7    118.31  3.000
 0ZI  C8A   C8   C7    120.05  3.000
 0ZI  C8    C8A  C4A   118.62  3.000
 0ZI  C8    C8A  C1    124.11  3.000
 0ZI  C4A   C8A  C1    117.24  3.000
 0ZI  CM2   N    CM1   111.44  3.000
 0ZI  CM2   N    C5    115.33  3.000
 0ZI  CM1   N    C5    116.57  3.000
 0ZI  HM13  CM1  HM12  107.86  3.000
 0ZI  HM13  CM1  HM11  108.42  3.000
 0ZI  HM12  CM1  HM11  107.49  3.000
 0ZI  HM13  CM1  N     110.45  3.000
 0ZI  HM12  CM1  N     108.74  3.000
 0ZI  HM11  CM1  N     113.69  3.000
 0ZI  HM23  CM2  HM22  108.10  3.000
 0ZI  HM23  CM2  HM21  107.72  3.000
 0ZI  HM22  CM2  HM21  107.81  3.000
 0ZI  HM23  CM2  N     111.89  3.000
 0ZI  HM22  CM2  N     109.68  3.000
 0ZI  HM21  CM2  N     111.49  3.000
 0ZI  N1    S    O2S   106.30  3.000
 0ZI  N1    S    O1S   106.84  3.000
 0ZI  O2S   S    O1S   119.11  3.000
 0ZI  N1    S    C1    106.88  3.000
 0ZI  O2S   S    C1    110.15  3.000
 0ZI  O1S   S    C1    106.92  3.000
 0ZI  H     N1   CA    112.95  3.000
 0ZI  H     N1   S     114.16  3.000
 0ZI  CA    N1   S     118.94  3.000
 0ZI  HA    CA   CB    109.00  3.000
 0ZI  HA    CA   C     110.00  3.000
 0ZI  CB    CA   C     110.50  1.500
 0ZI  HA    CA   N1    108.90  3.000
 0ZI  CB    CA   N1    110.95  3.000
 0ZI  C     CA   N1    107.93  3.000
 0ZI  N11   C    O     123.26  3.000
 0ZI  N11   C    CA    118.24  3.000
 0ZI  O     C    CA    120.80  1.700
 0ZI  HB3   CB   HB2   106.75  3.000
 0ZI  HB3   CB   CG    109.91  3.000
 0ZI  HB2   CB   CG    109.85  3.000
 0ZI  HB3   CB   CA    107.06  3.000
 0ZI  HB2   CB   CA    109.15  3.000
 0ZI  CG    CB   CA    113.85  3.000
 0ZI  HG3   CG   HG2   107.49  3.000
 0ZI  HG3   CG   CD    108.90  3.000
 0ZI  HG2   CG   CD    109.33  3.000
 0ZI  HG3   CG   CB    110.51  3.000
 0ZI  HG2   CG   CB    109.83  3.000
 0ZI  CD    CG   CB    110.72  3.000
 0ZI  HD3   CD   HD2   107.75  3.000
 0ZI  HD3   CD   NE    110.04  3.000
 0ZI  HD2   CD   NE    109.51  3.000
 0ZI  HD3   CD   CG    109.87  3.000
 0ZI  HD2   CD   CG    109.70  3.000
 0ZI  NE    CD   CG    109.94  3.000
 0ZI  HE    NE   CZ    117.63  3.000
 0ZI  HE    NE   CD    118.06  3.000
 0ZI  CZ    NE   CD    124.28  3.000
 0ZI  NH2   CZ   NH1   119.81  3.000
 0ZI  NH2   CZ   NE    119.83  3.000
 0ZI  NH1   CZ   NE    120.35  3.000
 0ZI  HH12  NH1  HH11  116.75  3.000
 0ZI  HH12  NH1  CZ    120.95  3.000
 0ZI  HH11  NH1  CZ    121.98  3.000
 0ZI  HH22  NH2  HH21  117.15  3.000
 0ZI  HH22  NH2  CZ    121.12  3.000
 0ZI  HH21  NH2  CZ    121.17  3.000
 0ZI  C61   N11  C21   112.12  3.000
 0ZI  C61   N11  C     125.57  3.000
 0ZI  C21   N11  C     120.12  3.000
 0ZI  H22   C21  H21   107.31  3.000
 0ZI  H22   C21  C31   111.34  3.000
 0ZI  H21   C21  C31   110.50  3.000
 0ZI  H22   C21  N11   109.74  3.000
 0ZI  H21   C21  N11   107.95  3.000
 0ZI  C31   C21  N11   109.91  3.000
 0ZI  H32   C31  H31   106.91  3.000
 0ZI  H32   C31  C41   109.51  3.000
 0ZI  H31   C31  C41   110.04  3.000
 0ZI  H32   C31  C21   108.77  3.000
 0ZI  H31   C31  C21   109.15  3.000
 0ZI  C41   C31  C21   112.30  3.000
 0ZI  H41   C41  C1'   107.83  3.000
 0ZI  H41   C41  C51   107.27  3.000
 0ZI  C1'   C41  C51   113.08  3.000
 0ZI  H41   C41  C31   107.94  3.000
 0ZI  C1'   C41  C31   110.38  3.000
 0ZI  C51   C41  C31   110.15  3.000
 0ZI  H52   C51  H51   106.90  3.000
 0ZI  H52   C51  C61   109.07  3.000
 0ZI  H51   C51  C61   108.54  3.000
 0ZI  H52   C51  C41   109.89  3.000
 0ZI  H51   C51  C41   110.85  3.000
 0ZI  C61   C51  C41   111.46  3.000
 0ZI  H62   C61  H61   105.88  3.000
 0ZI  H62   C61  C51   110.35  3.000
 0ZI  H61   C61  C51   111.04  3.000
 0ZI  H62   C61  N11   107.50  3.000
 0ZI  H61   C61  N11   111.55  3.000
 0ZI  C51   C61  N11   110.36  3.000
 0ZI  H1'2  C1'  H1'1  105.72  3.000
 0ZI  H1'2  C1'  C2'   109.30  3.000
 0ZI  H1'1  C1'  C2'   109.27  3.000
 0ZI  H1'2  C1'  C41   109.38  3.000
 0ZI  H1'1  C1'  C41   108.06  3.000
 0ZI  C2'   C1'  C41   114.73  3.000
 0ZI  H2'3  C2'  H2'2  107.61  3.000
 0ZI  H2'3  C2'  H2'1  107.20  3.000
 0ZI  H2'2  C2'  H2'1  107.59  3.000
 0ZI  H2'3  C2'  C1'   110.85  3.000
 0ZI  H2'2  C2'  C1'   111.57  3.000
 0ZI  H2'1  C2'  C1'   111.81  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
 0ZI  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 0ZI  CONST_02  C4    C4A  C8A  C1      0.00   0.0  0
 0ZI  CONST_03  C5    C4A  C8A  C1    180.00   0.0  0
 0ZI  CONST_04  C7    C8   C8A  C1    180.00   0.0  0
 0ZI  CONST_05  C4A   C8A  C1   C2      0.00   0.0  0
 0ZI  CONST_06  C8    C8A  C1   C2    180.00   0.0  0
 0ZI  CONST_07  C4A   C4   C3   C2      0.00   0.0  0
 0ZI  CONST_08  C8A   C1   C2   C3      0.00   0.0  0
 0ZI  CONST_09  C5    C4A  C4   C3    180.00   0.0  0
 0ZI  CONST_10  C8A   C4A  C4   C3      0.00   0.0  0
 0ZI  CONST_11  C6    C5   C4A  C4    180.00   0.0  0
 0ZI  CONST_12  C8    C8A  C4A  C4    180.00   0.0  0
 0ZI  CONST_13  C7    C6   C5   C4A     0.00   0.0  0
 0ZI  CONST_14  C7    C8   C8A  C4A     0.00   0.0  0
 0ZI  CONST_15  C8    C8A  C4A  C5      0.00   0.0  0
 0ZI  CONST_16  C8    C7   C6   C5      0.00   0.0  0
 0ZI  CONST_17  C8A   C4A  C5   C6      0.00   0.0  0
 0ZI  CONST_18  C8A   C8   C7   C6      0.00   0.0  0
 0ZI  CONST_19  S     C1   C2   C3    180.00   0.0  0
 0ZI  CONST_20  N     C5   C4A  C4      0.00   0.0  0
 0ZI  CONST_21  S     C1   C8A  C4A   180.00   0.0  0
 0ZI  CONST_22  N     C5   C6   C7    180.00   0.0  0
 0ZI  CONST_23  S     C1   C8A  C8      0.00   0.0  0
 0ZI  CONST_24  N     C5   C4A  C8A   180.00   0.0  0
 0ZI  CONST_25  H3    C3   C2   C1    180.00   0.0  0
 0ZI  CONST_26  H8    C8   C8A  C1      0.00   0.0  0
 0ZI  CONST_27  H4    C4   C3   C2    180.00   0.0  0
 0ZI  CONST_28  H2    C2   C3   C4    180.00   0.0  0
 0ZI  CONST_29  H6    C6   C5   C4A   180.00   0.0  0
 0ZI  CONST_30  H7    C7   C6   C5    180.00   0.0  0
 0ZI  CONST_31  C21   N11  C    CA    180.00   0.0  0
 0ZI  CONST_32  C61   N11  C    CA      0.00   0.0  0
 0ZI  CONST_33  C21   N11  C    O       0.00   0.0  0
 0ZI  CONST_34  C61   N11  C    O     180.00   0.0  0
 0ZI  CONST_39  NH1   CZ   NE   CD      0.00   0.0  0
 0ZI  CONST_40  NH2   CZ   NE   CD    180.00   0.0  0
 0ZI  CONST_41  HH11  NH1  CZ   NE      0.00   0.0  0
 0ZI  CONST_42  HH12  NH1  CZ   NE    180.00   0.0  0
 0ZI  CONST_43  HH21  NH2  CZ   NE    180.00   0.0  0
 0ZI  CONST_44  HH22  NH2  CZ   NE      0.00   0.0  0
 0ZI  CONST_45  HE    NE   CZ   NH1   180.00   0.0  0
 0ZI  Var_01    C41   C31  C21  N11    55.05  30.0  1
 0ZI  Var_02    C41   C51  C61  N11   -56.05  30.0  1
 0ZI  Var_03    C51   C61  N11  C21    61.24  30.0  1
 0ZI  Var_04    C61   N11  C21  C31   -60.37  30.0  1
 0ZI  Var_05    O1S   S    C1   C2     -1.55  30.0  2
 0ZI  Var_06    CA    N1   S    C1     52.58  30.0  3
 0ZI  Var_07    HM11  CM1  N    C5     74.16  30.0  3
 0ZI  Var_08    HM21  CM2  N    C5     42.23  30.0  3
 0ZI  Var_09    H2'1  C2'  C1'  C41   -67.39  30.0  3
 0ZI  Var_10    CD    CG   CB   CA   -173.59  30.0  3
 0ZI  Var_11    NE    CD   CG   CB   -179.09  30.0  3
 0ZI  Var_12    CZ    NE   CD   CG    176.80  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
 0ZI  chir_01  CA   N1   C    CB   positiv
 0ZI  chir_02  C41  C31  C51  C1'  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
 0ZI  plan-1  C1    0.020
 0ZI  plan-1  C2    0.020
 0ZI  plan-1  C3    0.020
 0ZI  plan-1  C4    0.020
 0ZI  plan-1  C4A   0.020
 0ZI  plan-1  C5    0.020
 0ZI  plan-1  C6    0.020
 0ZI  plan-1  C7    0.020
 0ZI  plan-1  C8    0.020
 0ZI  plan-1  C8A   0.020
 0ZI  plan-1  N     0.020
 0ZI  plan-1  S     0.020
 0ZI  plan-1  H2    0.020
 0ZI  plan-1  H3    0.020
 0ZI  plan-1  H4    0.020
 0ZI  plan-1  H6    0.020
 0ZI  plan-1  H7    0.020
 0ZI  plan-1  H8    0.020
 0ZI  plan-2  C5    0.020
 0ZI  plan-2  N     0.020
 0ZI  plan-2  CM1   0.020
 0ZI  plan-2  CM2   0.020
 0ZI  plan-3  CA    0.020
 0ZI  plan-3  C     0.020
 0ZI  plan-3  O     0.020
 0ZI  plan-3  N11   0.020
 0ZI  plan-3  C21   0.020
 0ZI  plan-3  C61   0.020
 0ZI  plan-4  CD    0.020
 0ZI  plan-4  NE    0.020
 0ZI  plan-4  CZ    0.020
 0ZI  plan-4  NH1   0.020
 0ZI  plan-4  NH2   0.020
 0ZI  plan-4  HE    0.020
 0ZI  plan-4  HH11  0.020
 0ZI  plan-4  HH12  0.020
 0ZI  plan-4  HH21  0.020
 0ZI  plan-4  HH22  0.020

