# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 19:10:17 2022
#   Inital geometry file: a 184 line input string
#   Ligand name: amino{[(4S,5S)-4-({[(3S,6S,8aR)-6-amino-6-benzyl-5-oxooctahydroindolizin-3-yl]carbonyl}amino)-5-(1,3-benzothiazol-2-yl)-5-hydroxypentyl]amino}methaniminium (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@](N)(Cc3ccccc3)C(=O)N12)[C@H](O)c4sc5ccccc5n4
#
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
 0ZE  0ZE  'amino{[(4S,5S)-4-({[(3S,6S,8aR)-6-amino-6-benzyl-5-oxooctahydroindolizin-3-yl]carbonyl}amino)-5-(1,3-benzothiazol-2-yl)-5-hydroxypentyl]amino}methaniminium (non-preferred name)'  peptide  78  40  .  2019-03-22  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_0ZE
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
 0ZE  C1    C  C     0   0.581  16.4121  -12.7225  20.2890
 0ZE  O1    O  O     0  -0.479  16.1453  -13.7655  19.7157
 0ZE  C2    C  CH1   0  -0.202  17.7115  -12.5430  21.0721
 0ZE  C3    C  CH2   0  -0.499  18.8809  -12.2447  20.1192
 0ZE  C4    C  CH2   0  -0.451  19.4486  -13.6245  19.8005
 0ZE  C5    C  CH1   0  -0.024  19.3452  -14.3321  21.1424
 0ZE  C6    C  CH2   0  -0.461  19.3377  -15.8420  21.1539
 0ZE  C7    C  CH2   0  -0.447  18.9519  -16.3043  22.5499
 0ZE  C8    C  CT    0  -0.027  17.5443  -15.8564  22.9444
 0ZE  C9    C  C     0   0.602  17.2614  -14.4030  22.5452
 0ZE  O2    O  O     0  -0.505  16.2561  -13.8374  22.9628
 0ZE  N1    N  NT    0  -0.487  18.0915  -13.8000  21.6841
 0ZE  N2    N  NH2   0  -0.789  17.4323  -15.9231  24.3921
 0ZE  C10   C  CH2   0  -0.529  16.4512  -16.6828  22.1948
 0ZE  C11   C  CR6   0   0.138  16.4606  -18.1470  22.5207
 0ZE  C12   C  CR16  0  -0.309  17.1425  -19.0602  21.7170
 0ZE  C13   C  CR16  0  -0.241  17.1600  -20.4133  22.0272
 0ZE  C14   C  CR16  0  -0.269  16.4927  -20.8793  23.1525
 0ZE  C15   C  CR16  0  -0.239  15.8042  -19.9828  23.9588
 0ZE  C16   C  CR16  0  -0.321  15.7889  -18.6306  23.6435
 0ZE  N     N  NH1   0  -0.639  15.6320  -11.6289  20.2519
 0ZE  CA    C  CH1   0  -0.108  14.3561  -11.5662  19.5827
 0ZE  C     C  CH1   0   0.001  14.4872  -10.8398  18.2274
 0ZE  O     O  OH1   0  -0.647  13.2319  -10.8930  17.6078
 0ZE  CB    C  CH2   0  -0.440  13.3191  -10.9050  20.4885
 0ZE  CG    C  CH2   0  -0.473  13.0986  -11.7005  21.7684
 0ZE  CD    C  CH2   0  -0.271  11.9820  -11.1010  22.6049
 0ZE  NE    N  NH1   0  -0.635  11.7842  -11.8954  23.8060
 0ZE  CZ    C  C     0   0.824  10.7674  -11.7523  24.6449
 0ZE  NH1   N  NH2   0  -0.814   9.8780  -10.7853  24.4610
 0ZE  NH2   N  NC2   1  -0.820  10.6302  -12.5870  25.6687
 0ZE  C17   C  CR5   0   0.033  15.5169  -11.5175  17.3706
 0ZE  N11   N  N     0  -0.396  16.7741  -11.2624  17.3643
 0ZE  C21   C  CR56  0   0.344  17.4493  -12.1187  16.5243
 0ZE  C31   C  CR16  0  -0.309  18.8270  -12.1181  16.3038
 0ZE  C41   C  CR16  0  -0.258  19.3618  -13.0472  15.4326
 0ZE  C51   C  CR16  0  -0.263  18.5432  -13.9718  14.7741
 0ZE  C61   C  CR16  0  -0.282  17.1746  -13.9844  14.9765
 0ZE  C71   C  CR56  0  -0.225  16.6385  -13.0531  15.8594
 0ZE  S1    S  S2    0   0.224  14.9892  -12.8114  16.3225
 0ZE  H2    H  HCH1  0   0.282  17.5931  -11.7522  21.8174
 0ZE  H31   H  HCH2  0   0.275  18.5646  -11.6838  19.2413
 0ZE  H32   H  HCH2  0   0.257  19.6254  -11.6416  20.6421
 0ZE  H41   H  HCH2  0   0.237  18.8402  -14.1337  19.0499
 0ZE  H42   H  HCH2  0   0.251  20.4745  -13.5851  19.4360
 0ZE  H5    H  HCH1  0   0.242  20.1706  -13.9886  21.7799
 0ZE  H61   H  HCH2  0   0.236  18.6479  -16.2265  20.3976
 0ZE  H62   H  HCH2  0   0.252  20.3316  -16.2105  20.8955
 0ZE  H71   H  HCH2  0   0.255  19.0309  -17.3896  22.6438
 0ZE  H72   H  HCH2  0   0.243  19.6582  -15.8821  23.2710
 0ZE  HN21  H  HNH2  0   0.346  16.4833  -15.7154  24.6796
 0ZE  HN22  H  HNH2  0   0.353  17.6208  -16.8693  24.7025
 0ZE  H101  H  HCH2  0   0.259  15.4786  -16.2630  22.4614
 0ZE  H102  H  HCH2  0   0.254  16.5633  -16.5455  21.1166
 0ZE  H12   H  HCR6  0   0.252  17.6580  -18.7091  20.8300
 0ZE  H13   H  HCR6  0   0.252  17.6922  -21.1049  21.3866
 0ZE  H14   H  HCR6  0   0.252  16.5019  -21.9343  23.3944
 0ZE  H15   H  HCR6  0   0.251  15.2721  -20.3368  24.8326
 0ZE  H16   H  HCR6  0   0.249  15.2314  -17.9435  24.2693
 0ZE  H     H  HNH1  0   0.402  15.9315  -10.8079  20.7568
 0ZE  HA    H  HCH1  0   0.265  14.0405  -12.5933  19.3814
 0ZE  HB2   H  HCH2  0   0.238  13.6356   -9.8838  20.7271
 0ZE  HB3   H  HCH2  0   0.256  12.3773  -10.8232  19.9447
 0ZE  HG2   H  HCH2  0   0.246  12.8437  -12.7341  21.5174
 0ZE  HG3   H  HCH2  0   0.247  14.0175  -11.7322  22.3591
 0ZE  HD2   H  HCH2  0   0.257  12.2276  -10.0675  22.8677
 0ZE  HD3   H  HCH2  0   0.258  11.0573  -11.0863  22.0218
 0ZE  HE    H  HNH1  0   0.427  12.4848  -12.5855  24.0312
 0ZE  HH11  H  HNH2  0   0.434   9.0851  -10.6894  25.0732
 0ZE  HH12  H  HNH2  0   0.444  10.0221  -10.0540  23.7856
 0ZE  HH21  H  HNC2  0   0.431   9.8957  -12.4649  26.3455
 0ZE  HH22  H  HNC2  0   0.431  11.2256  -13.3914  25.7715
 0ZE  H3    H  HCR6  0   0.264  19.4565  -11.3999  16.8133
 0ZE  H4    H  HCR6  0   0.261  20.4290  -13.0611  15.2549
 0ZE  H51   H  HCR6  0   0.263  18.9862  -14.6894  14.0961
 0ZE  H6    H  HCR6  0   0.271  16.5449  -14.7007  14.4658
 0ZE  H37   H  HCH1  0   0.254  14.8249   -9.8112  18.4124
 0ZE  H38   H  HOH1  0   0.465  13.2123  -10.2702  16.8733

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
 0ZE  C1   O1    double    1.220  0.020  1.220
 0ZE  C1   C2    single    1.528  0.020  1.528
 0ZE  C1   N     single    1.344  0.020  1.344
 0ZE  C2   C3    single    1.538  0.020  1.538
 0ZE  C2   N1    single    1.449  0.020  1.449
 0ZE  C2   H2    single    0.970  0.020  1.090
 0ZE  C3   C4    single    1.526  0.020  1.526
 0ZE  C3   H31   single    0.970  0.020  1.090
 0ZE  C3   H32   single    0.970  0.020  1.090
 0ZE  C4   C5    single    1.521  0.020  1.521
 0ZE  C4   H41   single    0.970  0.020  1.090
 0ZE  C4   H42   single    0.970  0.020  1.090
 0ZE  C5   C6    single    1.510  0.020  1.510
 0ZE  C5   N1    single    1.466  0.020  1.466
 0ZE  C5   H5    single    0.970  0.020  1.090
 0ZE  C6   C7    single    1.520  0.020  1.520
 0ZE  C6   H61   single    0.970  0.020  1.090
 0ZE  C6   H62   single    0.970  0.020  1.090
 0ZE  C7   C8    single    1.529  0.020  1.529
 0ZE  C7   H71   single    0.970  0.020  1.090
 0ZE  C7   H72   single    0.970  0.020  1.090
 0ZE  C8   C9    single    1.533  0.020  1.533
 0ZE  C8   N2    single    1.453  0.020  1.453
 0ZE  C8   C10   single    1.562  0.020  1.562
 0ZE  C9   O2    double    1.227  0.020  1.227
 0ZE  C9   N1    single    1.340  0.020  1.340
 0ZE  N2   HN21  single    0.890  0.020  1.040
 0ZE  N2   HN22  single    0.890  0.020  1.040
 0ZE  C10  C11   single    1.500  0.020  1.500
 0ZE  C10  H101  single    0.970  0.020  1.090
 0ZE  C10  H102  single    0.970  0.020  1.090
 0ZE  C11  C12   aromatic  1.395  0.020  1.395
 0ZE  C11  C16   aromatic  1.395  0.020  1.395
 0ZE  C12  C13   aromatic  1.388  0.020  1.388
 0ZE  C12  H12   single    0.930  0.020  1.080
 0ZE  C13  C14   aromatic  1.389  0.020  1.389
 0ZE  C13  H13   single    0.930  0.020  1.080
 0ZE  C14  C15   aromatic  1.388  0.020  1.388
 0ZE  C14  H14   single    0.930  0.020  1.080
 0ZE  C15  C16   aromatic  1.389  0.020  1.389
 0ZE  C15  H15   single    0.930  0.020  1.080
 0ZE  C16  H16   single    0.930  0.020  1.080
 0ZE  N    CA    single    1.458  0.019  1.458
 0ZE  N    H     single    0.860  0.020  0.860
 0ZE  CA   C     single    1.525  0.021  1.525
 0ZE  CA   CB    single    1.521  0.033  1.521
 0ZE  CA   HA    single    0.970  0.020  0.970
 0ZE  C    O     single    1.231  0.020  1.231
 0ZE  C    C17   single    1.501  0.020  1.501
 0ZE  CB   CG    single    1.523  0.020  1.523
 0ZE  CB   HB2   single    0.970  0.020  1.090
 0ZE  CB   HB3   single    0.970  0.020  1.090
 0ZE  CG   CD    single    1.519  0.020  1.519
 0ZE  CG   HG2   single    0.970  0.020  1.090
 0ZE  CG   HG3   single    0.970  0.020  1.090
 0ZE  CD   NE    single    1.454  0.020  1.454
 0ZE  CD   HD2   single    0.970  0.020  1.090
 0ZE  CD   HD3   single    0.970  0.020  1.090
 0ZE  NE   CZ    single    1.326  0.020  1.326
 0ZE  NE   HE    single    0.860  0.020  1.020
 0ZE  CZ   NH1   single    1.327  0.020  1.327
 0ZE  CZ   NH2   double    1.328  0.020  1.328
 0ZE  NH1  HH11  single    0.860  0.020  1.020
 0ZE  NH1  HH12  single    0.860  0.020  1.020
 0ZE  NH2  HH21  single    0.860  0.020  1.020
 0ZE  NH2  HH22  single    0.860  0.020  1.020
 0ZE  C17  N11   aromatic  1.283  0.020  1.283
 0ZE  C17  S1    aromatic  1.747  0.020  1.747
 0ZE  N11  C21   aromatic  1.376  0.020  1.376
 0ZE  C21  C31   aromatic  1.395  0.020  1.395
 0ZE  C21  C71   aromatic  1.404  0.020  1.404
 0ZE  C31  C41   aromatic  1.381  0.020  1.381
 0ZE  C31  H3    single    0.930  0.020  1.080
 0ZE  C41  C51   aromatic  1.400  0.020  1.400
 0ZE  C41  H4    single    0.930  0.020  1.080
 0ZE  C51  C61   aromatic  1.383  0.020  1.383
 0ZE  C51  H51   single    0.930  0.020  1.080
 0ZE  C61  C71   aromatic  1.391  0.020  1.391
 0ZE  C61  H6    single    0.930  0.020  1.080
 0ZE  C71  S1    aromatic  1.730  0.020  1.730
 0ZE  C    H37   single    0.970  0.020  1.090
 0ZE  O    H38   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
 0ZE  N     C1   C2    114.35  3.000
 0ZE  N     C1   O1    123.78  3.000
 0ZE  C2    C1   O1    121.83  3.000
 0ZE  H2    C2   N1    111.60  3.000
 0ZE  H2    C2   C3    111.38  3.000
 0ZE  N1    C2   C3    103.33  3.000
 0ZE  H2    C2   C1    110.02  3.000
 0ZE  N1    C2   C1    109.74  3.000
 0ZE  C3    C2   C1    110.61  3.000
 0ZE  H32   C3   H31   107.44  3.000
 0ZE  H32   C3   C4    110.24  3.000
 0ZE  H31   C3   C4    113.93  3.000
 0ZE  H32   C3   C2    109.21  3.000
 0ZE  H31   C3   C2    112.25  3.000
 0ZE  C4    C3   C2    103.71  3.000
 0ZE  H42   C4   H41   108.15  3.000
 0ZE  H42   C4   C5    112.09  3.000
 0ZE  H41   C4   C5    110.58  3.000
 0ZE  H42   C4   C3    112.81  3.000
 0ZE  H41   C4   C3    110.98  3.000
 0ZE  C5    C4   C3    102.19  3.000
 0ZE  H5    C5   N1    108.35  3.000
 0ZE  H5    C5   C6    108.19  3.000
 0ZE  N1    C5   C6    110.85  3.000
 0ZE  H5    C5   C4    108.40  3.000
 0ZE  N1    C5   C4    102.44  3.000
 0ZE  C6    C5   C4    118.19  3.000
 0ZE  H62   C6   H61   106.98  3.000
 0ZE  H62   C6   C7    110.24  3.000
 0ZE  H61   C6   C7    111.60  3.000
 0ZE  H62   C6   C5    109.35  3.000
 0ZE  H61   C6   C5    110.45  3.000
 0ZE  C7    C6   C5    108.20  3.000
 0ZE  H72   C7   H71   106.27  3.000
 0ZE  H72   C7   C8    108.13  3.000
 0ZE  H71   C7   C8    109.60  3.000
 0ZE  H72   C7   C6    108.91  3.000
 0ZE  H71   C7   C6    111.27  3.000
 0ZE  C8    C7   C6    112.43  3.000
 0ZE  C10   C8   N2    113.56  3.000
 0ZE  C10   C8   C9    104.33  3.000
 0ZE  N2    C8   C9    106.77  3.000
 0ZE  C10   C8   C7    111.43  3.000
 0ZE  N2    C8   C7    108.33  3.000
 0ZE  C9    C8   C7    112.35  3.000
 0ZE  N1    C9   O2    121.27  3.000
 0ZE  N1    C9   C8    118.67  3.000
 0ZE  O2    C9   C8    119.97  3.000
 0ZE  C9    N1   C5    127.17  3.000
 0ZE  C9    N1   C2    119.97  3.000
 0ZE  C5    N1   C2    112.54  3.000
 0ZE  HN22  N2   HN21  106.18  3.000
 0ZE  HN22  N2   C8    109.49  3.000
 0ZE  HN21  N2   C8    110.21  3.000
 0ZE  H102  C10  H101  106.49  3.000
 0ZE  H102  C10  C11   109.65  3.000
 0ZE  H101  C10  C11   109.13  3.000
 0ZE  H102  C10  C8    109.59  3.000
 0ZE  H101  C10  C8    107.62  3.000
 0ZE  C11   C10  C8    114.07  3.000
 0ZE  C16   C11  C12   118.18  3.000
 0ZE  C16   C11  C10   120.68  3.000
 0ZE  C12   C11  C10   121.14  3.000
 0ZE  H12   C12  C13   119.49  3.000
 0ZE  H12   C12  C11   119.46  3.000
 0ZE  C13   C12  C11   121.04  3.000
 0ZE  H13   C13  C14   120.09  3.000
 0ZE  H13   C13  C12   119.78  3.000
 0ZE  C14   C13  C12   120.13  3.000
 0ZE  H14   C14  C15   120.25  3.000
 0ZE  H14   C14  C13   120.26  3.000
 0ZE  C15   C14  C13   119.48  3.000
 0ZE  H15   C15  C16   119.76  3.000
 0ZE  H15   C15  C14   120.09  3.000
 0ZE  C16   C15  C14   120.16  3.000
 0ZE  H16   C16  C15   119.47  3.000
 0ZE  H16   C16  C11   119.52  3.000
 0ZE  C15   C16  C11   121.00  3.000
 0ZE  H     N    CA    114.00  3.000
 0ZE  H     N    C1    118.42  3.000
 0ZE  CA    N    C1    124.18  3.000
 0ZE  HA    CA   CB    109.00  3.000
 0ZE  HA    CA   C     110.00  3.000
 0ZE  CB    CA   C     110.50  1.500
 0ZE  HA    CA   N     110.00  3.000
 0ZE  CB    CA   N     110.40  1.500
 0ZE  C     CA   N     111.00  2.800
 0ZE  H37   C    C17   107.94  3.000
 0ZE  H37   C    O     112.67  3.000
 0ZE  C17   C    O     110.19  3.000
 0ZE  H37   C    CA    108.60  3.000
 0ZE  C17   C    CA    110.31  3.000
 0ZE  O     C    CA    120.80  1.700
 0ZE  H38   O    C     109.32  3.000
 0ZE  HB3   CB   HB2   106.75  3.000
 0ZE  HB3   CB   CG    109.47  3.000
 0ZE  HB2   CB   CG    110.23  3.000
 0ZE  HB3   CB   CA    108.85  3.000
 0ZE  HB2   CB   CA    109.66  3.000
 0ZE  CG    CB   CA    111.75  3.000
 0ZE  HG3   CG   HG2   107.01  3.000
 0ZE  HG3   CG   CD    109.39  3.000
 0ZE  HG2   CG   CD    109.15  3.000
 0ZE  HG3   CG   CB    110.35  3.000
 0ZE  HG2   CG   CB    109.54  3.000
 0ZE  CD    CG   CB    111.30  3.000
 0ZE  HD3   CD   HD2   107.77  3.000
 0ZE  HD3   CD   NE    109.45  3.000
 0ZE  HD2   CD   NE    110.38  3.000
 0ZE  HD3   CD   CG    109.48  3.000
 0ZE  HD2   CD   CG    109.88  3.000
 0ZE  NE    CD   CG    109.85  3.000
 0ZE  HE    NE   CZ    117.72  3.000
 0ZE  HE    NE   CD    117.63  3.000
 0ZE  CZ    NE   CD    124.62  3.000
 0ZE  NH2   CZ   NH1   119.72  3.000
 0ZE  NH2   CZ   NE    119.94  3.000
 0ZE  NH1   CZ   NE    120.34  3.000
 0ZE  HH12  NH1  HH11  116.87  3.000
 0ZE  HH12  NH1  CZ    121.81  3.000
 0ZE  HH11  NH1  CZ    120.89  3.000
 0ZE  HH22  NH2  HH21  117.41  3.000
 0ZE  HH22  NH2  CZ    121.34  3.000
 0ZE  HH21  NH2  CZ    121.18  3.000
 0ZE  S1    C17  N11   116.13  3.000
 0ZE  S1    C17  C     118.01  3.000
 0ZE  N11   C17  C     125.82  3.000
 0ZE  C21   N11  C17   111.10  3.000
 0ZE  C71   C21  C31   119.70  3.000
 0ZE  C71   C21  N11   114.81  3.000
 0ZE  C31   C21  N11   125.49  3.000
 0ZE  H3    C31  C41   121.20  3.000
 0ZE  H3    C31  C21   120.01  3.000
 0ZE  C41   C31  C21   118.79  3.000
 0ZE  H4    C41  C51   119.42  3.000
 0ZE  H4    C41  C31   119.61  3.000
 0ZE  C51   C41  C31   120.97  3.000
 0ZE  H51   C51  C61   119.39  3.000
 0ZE  H51   C51  C41   119.56  3.000
 0ZE  C61   C51  C41   121.05  3.000
 0ZE  H6    C61  C71   121.24  3.000
 0ZE  H6    C61  C51   120.85  3.000
 0ZE  C71   C61  C51   117.91  3.000
 0ZE  S1    C71  C61   129.12  3.000
 0ZE  S1    C71  C21   109.31  3.000
 0ZE  C61   C71  C21   121.57  3.000
 0ZE  C71   S1   C17    88.63  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
 0ZE  CONST_01  C14   C13  C12  C11     0.00   0.0  0
 0ZE  CONST_02  C14   C15  C16  C11     0.00   0.0  0
 0ZE  CONST_03  C15   C16  C11  C12     0.00   0.0  0
 0ZE  CONST_04  C15   C14  C13  C12     0.00   0.0  0
 0ZE  CONST_05  C16   C11  C12  C13     0.00   0.0  0
 0ZE  CONST_06  C16   C15  C14  C13     0.00   0.0  0
 0ZE  CONST_07  C31   C21  N11  C17   180.00   0.0  0
 0ZE  CONST_08  C71   C21  N11  C17     0.00   0.0  0
 0ZE  CONST_09  C21   C71  S1   C17     0.00   0.0  0
 0ZE  CONST_10  C61   C71  S1   C17   180.00   0.0  0
 0ZE  CONST_11  C71   S1   C17  N11     0.00   0.0  0
 0ZE  CONST_12  C41   C31  C21  N11   180.00   0.0  0
 0ZE  CONST_13  C61   C71  C21  N11   180.00   0.0  0
 0ZE  CONST_14  S1    C71  C21  N11     0.00   0.0  0
 0ZE  CONST_15  S1    C17  N11  C21     0.00   0.0  0
 0ZE  CONST_16  C51   C41  C31  C21     0.00   0.0  0
 0ZE  CONST_17  C51   C61  C71  C21     0.00   0.0  0
 0ZE  CONST_18  C61   C71  C21  C31     0.00   0.0  0
 0ZE  CONST_19  S1    C71  C21  C31   180.00   0.0  0
 0ZE  CONST_20  C61   C51  C41  C31     0.00   0.0  0
 0ZE  CONST_21  C71   C21  C31  C41     0.00   0.0  0
 0ZE  CONST_22  C71   C61  C51  C41     0.00   0.0  0
 0ZE  CONST_23  S1    C71  C61  C51   180.00   0.0  0
 0ZE  CONST_24  C8    C9   N1   C2    180.00   0.0  0
 0ZE  CONST_25  C8    C9   N1   C5      0.00   0.0  0
 0ZE  CONST_26  C13   C12  C11  C10   180.00   0.0  0
 0ZE  CONST_27  C15   C16  C11  C10   180.00   0.0  0
 0ZE  CONST_28  C21   N11  C17  C     180.00   0.0  0
 0ZE  CONST_29  C71   S1   C17  C     180.00   0.0  0
 0ZE  CONST_30  O2    C9   N1   C2      0.00   0.0  0
 0ZE  CONST_31  O2    C9   N1   C5    180.00   0.0  0
 0ZE  CONST_32  H13   C13  C12  C11   180.00   0.0  0
 0ZE  CONST_33  H15   C15  C16  C11   180.00   0.0  0
 0ZE  CONST_34  H16   C16  C11  C12   180.00   0.0  0
 0ZE  CONST_35  H14   C14  C13  C12   180.00   0.0  0
 0ZE  CONST_36  H12   C12  C13  C14   180.00   0.0  0
 0ZE  CONST_37  H3    C31  C21  N11     0.00   0.0  0
 0ZE  CONST_38  H4    C41  C31  C21   180.00   0.0  0
 0ZE  CONST_39  H6    C61  C71  C21   180.00   0.0  0
 0ZE  CONST_40  H51   C51  C41  C31   180.00   0.0  0
 0ZE  CONST_41  CA    N    C1   C2    180.00   0.0  0
 0ZE  CONST_42  H     N    C1   C2      0.00   0.0  0
 0ZE  CONST_43  CA    N    C1   O1      0.00   0.0  0
 0ZE  CONST_44  NH1   CZ   NE   CD      0.00   0.0  0
 0ZE  CONST_45  NH2   CZ   NE   CD    180.00   0.0  0
 0ZE  CONST_46  HH11  NH1  CZ   NE    180.00   0.0  0
 0ZE  CONST_47  HH12  NH1  CZ   NE      0.00   0.0  0
 0ZE  CONST_48  HH21  NH2  CZ   NE    180.00   0.0  0
 0ZE  CONST_49  HH22  NH2  CZ   NE      0.00   0.0  0
 0ZE  CONST_50  HE    NE   CZ   NH1   180.00   0.0  0
 0ZE  Var_01    C5    C4   C3   C2    -38.91  30.0  1
 0ZE  Var_02    C8    C7   C6   C5     62.49  30.0  1
 0ZE  Var_03    C12   C11  C10  C8    -95.14  30.0  2
 0ZE  Var_04    CD    CG   CB   CA   -175.09  30.0  3
 0ZE  Var_05    NE    CD   CG   CB    179.09  30.0  3
 0ZE  Var_06    CZ    NE   CD   CG   -169.93  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
 0ZE  chir_01  C2  C1   C3  N1   positiv
 0ZE  chir_02  C5  N1   C6  C4   negativ
 0ZE  chir_03  C8  C10  C9  C7   positiv
 0ZE  chir_04  CA  N    CB  C    negativ
 0ZE  chir_05  C   O    CA  C17  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
 0ZE  plan-1  C10   0.020
 0ZE  plan-1  C11   0.020
 0ZE  plan-1  C12   0.020
 0ZE  plan-1  C13   0.020
 0ZE  plan-1  C14   0.020
 0ZE  plan-1  C15   0.020
 0ZE  plan-1  C16   0.020
 0ZE  plan-1  H12   0.020
 0ZE  plan-1  H13   0.020
 0ZE  plan-1  H14   0.020
 0ZE  plan-1  H15   0.020
 0ZE  plan-1  H16   0.020
 0ZE  plan-2  C     0.020
 0ZE  plan-2  C17   0.020
 0ZE  plan-2  N11   0.020
 0ZE  plan-2  C21   0.020
 0ZE  plan-2  C31   0.020
 0ZE  plan-2  C41   0.020
 0ZE  plan-2  C51   0.020
 0ZE  plan-2  C61   0.020
 0ZE  plan-2  C71   0.020
 0ZE  plan-2  S1    0.020
 0ZE  plan-2  H3    0.020
 0ZE  plan-2  H4    0.020
 0ZE  plan-2  H51   0.020
 0ZE  plan-2  H6    0.020
 0ZE  plan-3  C1    0.020
 0ZE  plan-3  O1    0.020
 0ZE  plan-3  C2    0.020
 0ZE  plan-3  N     0.020
 0ZE  plan-3  CA    0.020
 0ZE  plan-3  H     0.020
 0ZE  plan-4  CD    0.020
 0ZE  plan-4  NE    0.020
 0ZE  plan-4  CZ    0.020
 0ZE  plan-4  NH1   0.020
 0ZE  plan-4  NH2   0.020
 0ZE  plan-4  HE    0.020
 0ZE  plan-4  HH11  0.020
 0ZE  plan-4  HH12  0.020
 0ZE  plan-4  HH21  0.020
 0ZE  plan-4  HH22  0.020
 0ZE  plan-5  C2    0.020
 0ZE  plan-5  C5    0.020
 0ZE  plan-5  C8    0.020
 0ZE  plan-5  C9    0.020
 0ZE  plan-5  O2    0.020
 0ZE  plan-5  N1    0.020

