# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 20 20:05:55 2020
#   Inital geometry file: a 195 line input string
#   Ligand name: (3S)-3-({(2S)-2-[5-tert-butyl-3-{[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}-2-oxopyrazin-1(2H)-yl]butanoyl}amino)-5-[hexyl(methyl)amino]-4-oxopentanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCN(C)CC(=O)[C@H](CC([O-])=O)NC(=O)[C@H](CC)N1C=C(N=C(NCc2nonc2C)C1=O)C(C)(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
 PZN  PZN  (3S)-3-({(2S)-2-[5-tert-butyl-3-{[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}-2-oxopyrazin-1(2H)-yl]butanoyl}amino)-5-[hexyl(methyl)amino]-4-oxopentanoate  ligand  85  41  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_PZN
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
 PZN  C1    C  CH3    0  -0.662  12.1571  -3.9543   0.5157
 PZN  C2    C  CH2    0  -0.419  10.9418  -3.5751  -0.3190
 PZN  C3    C  CH2    0  -0.406   9.9694  -2.6739   0.4324
 PZN  C4    C  CH2    0  -0.413   8.7586  -2.2645  -0.3960
 PZN  C5    C  CH2    0  -0.446   7.8111  -1.3400   0.3603
 PZN  C6    C  CH2    0  -0.253   6.6499  -0.8770  -0.5070
 PZN  N1    N  NT     0  -0.411   5.6645  -0.0824   0.2110
 PZN  C7    C  CH3    0  -0.540   6.2269   1.1628   0.6988
 PZN  C8    C  CH2    0  -0.379   4.5071   0.1698  -0.6115
 PZN  C9    C  C      0   0.393   3.2634   0.5080   0.1860
 PZN  O1    O  O      0  -0.411   3.2159   0.3907   1.3870
 PZN  C10   C  CH1    0  -0.165   2.0129   0.8170  -0.6308
 PZN  N2    N  NH1    0  -0.638   0.9878   1.3155   0.2556
 PZN  C11   C  CH2    0  -0.622   2.2517   1.7692  -1.7973
 PZN  C12   C  C      0   0.436   2.8688   3.0991  -1.3370
 PZN  O2    O  OC    -1  -0.609   2.8306   4.0503  -2.1368
 PZN  O3    O  O      0  -0.585   3.3766   3.0991  -0.1942
 PZN  C13   C  C      0   0.590  -0.3185   1.2062  -0.0021
 PZN  C14   C  CH1    0  -0.246  -1.2440   1.9960   0.9369
 PZN  O4    O  O      0  -0.486  -0.7737   0.5904  -0.9526
 PZN  C15   C  CH2    0  -0.457  -0.7584   2.2077   2.3735
 PZN  C16   C  CH3    0  -0.666  -1.7868   2.9219   3.2386
 PZN  N3    N  NR6    0  -0.483  -2.5748   1.4095   0.8646
 PZN  C18   C  CR6    0   0.370  -4.0849  -0.4091   1.0050
 PZN  N4    N  N      0  -0.439  -5.0581   0.2995   0.5367
 PZN  C19   C  CR6    0   0.250  -4.8422   1.6076   0.2063
 PZN  C24   C  CR16   0  -0.095  -3.6178   2.1546   0.3525
 PZN  C17   C  CR6    0   0.508  -2.7239   0.1162   1.2301
 PZN  O5    O  OC     0  -0.495  -1.8156  -0.5734   1.6841
 PZN  C20   C  CT     0  -0.166  -6.0432   2.3595  -0.3303
 PZN  C23   C  CH3    0  -0.669  -5.6998   3.8040  -0.6887
 PZN  C21   C  CH3    0  -0.640  -6.5601   1.6446  -1.5842
 PZN  C22   C  CH3    0  -0.637  -7.1401   2.3617   0.7411
 PZN  N5    N  NH1    0  -0.662  -4.2362  -1.7171   1.3050
 PZN  C25   C  CH2    0  -0.391  -5.4075  -2.4755   0.9667
 PZN  C26   C  CR5    0   0.190  -5.1670  -3.3750  -0.2034
 PZN  C27   C  CR5    0   0.198  -4.6230  -3.0721  -1.4921
 PZN  N7    N  N      0  -0.129  -4.6125  -4.1718  -2.1740
 PZN  O6    O  O      0  -0.217  -5.1139  -5.1282  -1.3766
 PZN  N6    N  N      0  -0.128  -5.4450  -4.6369  -0.1755
 PZN  C28   C  CH3    0  -0.761  -4.1353  -1.7806  -2.0360
 PZN  H11   H  HCH3   0   0.215  12.7062  -3.0666   0.8364
 PZN  H12   H  HCH3   0   0.216  11.8633  -4.4991   1.4152
 PZN  H13   H  HCH3   0   0.226  12.8483  -4.5872  -0.0421
 PZN  H21   H  HCH2   0   0.210  11.2658  -3.0697  -1.2340
 PZN  H22   H  HCH2   0   0.211  10.4207  -4.4815  -0.6427
 PZN  H31   H  HCH2   0   0.207   9.6356  -3.1834   1.3433
 PZN  H32   H  HCH2   0   0.206  10.4975  -1.7740   0.7678
 PZN  H41   H  HCH2   0   0.209   9.0974  -1.7647  -1.3104
 PZN  H42   H  HCH2   0   0.210   8.2191  -3.1602  -0.7228
 PZN  H51   H  HCH2   0   0.215   7.4196  -1.8532   1.2444
 PZN  H52   H  HCH2   0   0.220   8.3816  -0.4819   0.7261
 PZN  H61   H  HCH2   0   0.182   7.0491  -0.3287  -1.3796
 PZN  H62   H  HCH2   0   0.226   6.1437  -1.7615  -0.9054
 PZN  H71   H  HCH3   0   0.249   5.4553   1.7763   1.1567
 PZN  H72   H  HCH3   0   0.233   6.9854   0.9748   1.4579
 PZN  H73   H  HCH3   0   0.188   6.6917   1.7580  -0.1033
 PZN  H81   H  HCH2   0   0.235   4.6879   0.9480  -1.3658
 PZN  H82   H  HCH2   0   0.270   4.2575  -0.7358  -1.1780
 PZN  H10   H  HCH1   0   0.288   1.6774  -0.1491  -1.0280
 PZN  HN2   H  HNH1   0   0.396   1.3008   1.8818   1.0265
 PZN  H111  H  HCH2   0   0.253   2.9057   1.3032  -2.5409
 PZN  H112  H  HCH2   0   0.256   1.3077   1.9428  -2.3185
 PZN  H14   H  HCH1   0   0.310  -1.3332   2.9861   0.4790
 PZN  H151  H  HCH2   0   0.256  -0.4680   1.2618   2.8287
 PZN  H152  H  HCH2   0   0.244   0.1368   2.8331   2.3362
 PZN  H161  H  HCH3   0   0.227  -2.0928   3.8701   2.7936
 PZN  H162  H  HCH3   0   0.230  -2.6825   2.3211   3.3949
 PZN  H163  H  HCH3   0   0.245  -1.3645   3.1396   4.2190
 PZN  H24   H  HCR6   0   0.294  -3.3781   3.1715   0.0891
 PZN  H231  H  HCH3   0   0.230  -4.9317   3.8646  -1.4625
 PZN  H232  H  HCH3   0   0.239  -6.5876   4.3099  -1.0709
 PZN  H233  H  HCH3   0   0.229  -5.3529   4.3696   0.1783
 PZN  H211  H  HCH3   0   0.234  -6.8286   0.6105  -1.3679
 PZN  H212  H  HCH3   0   0.227  -7.4482   2.1513  -1.9674
 PZN  H213  H  HCH3   0   0.225  -5.8075   1.6392  -2.3755
 PZN  H221  H  HCH3   0   0.225  -6.8085   2.8820   1.6420
 PZN  H222  H  HCH3   0   0.225  -8.0325   2.8707   0.3710
 PZN  H223  H  HCH3   0   0.233  -7.4239   1.3476   1.0216
 PZN  HN5   H  HNH1   0   0.405  -3.4253  -2.2094   1.6446
 PZN  H251  H  HCH2   0   0.293  -5.7292  -3.0780   1.8168
 PZN  H252  H  HCH2   0   0.290  -6.2152  -1.7803   0.7386
 PZN  H281  H  HCH3   0   0.269  -4.8732  -0.9946  -1.8833
 PZN  H282  H  HCH3   0   0.264  -3.2168  -1.4702  -1.5373
 PZN  H283  H  HCH3   0   0.278  -3.9304  -1.8663  -3.1007

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
 PZN  C1   C2    single    1.522  0.020  1.522
 PZN  C1   H11   single    0.970  0.020  1.090
 PZN  C1   H12   single    0.970  0.020  1.090
 PZN  C1   H13   single    0.970  0.020  1.090
 PZN  C2   C3    single    1.524  0.020  1.524
 PZN  C2   H21   single    0.970  0.020  1.090
 PZN  C2   H22   single    0.970  0.020  1.090
 PZN  C3   C4    single    1.523  0.020  1.523
 PZN  C3   H31   single    0.970  0.020  1.090
 PZN  C3   H32   single    0.970  0.020  1.090
 PZN  C4   C5    single    1.525  0.020  1.525
 PZN  C4   H41   single    0.970  0.020  1.090
 PZN  C4   H42   single    0.970  0.020  1.090
 PZN  C5   C6    single    1.521  0.020  1.521
 PZN  C5   H51   single    0.970  0.020  1.090
 PZN  C5   H52   single    0.970  0.020  1.090
 PZN  C6   N1    single    1.455  0.020  1.455
 PZN  C6   H61   single    0.970  0.020  1.090
 PZN  C6   H62   single    0.970  0.020  1.090
 PZN  N1   C7    single    1.451  0.020  1.451
 PZN  N1   C8    single    1.442  0.020  1.442
 PZN  C7   H71   single    0.970  0.020  1.090
 PZN  C7   H72   single    0.970  0.020  1.090
 PZN  C7   H73   single    0.970  0.020  1.090
 PZN  C8   C9    single    1.516  0.020  1.516
 PZN  C8   H81   single    0.970  0.020  1.090
 PZN  C8   H82   single    0.970  0.020  1.090
 PZN  C9   O1    double    1.208  0.020  1.208
 PZN  C9   C10   single    1.525  0.020  1.525
 PZN  C10  N2    single    1.444  0.020  1.444
 PZN  C10  C11   single    1.525  0.020  1.525
 PZN  C10  H10   single    0.970  0.020  1.090
 PZN  N2   C13   single    1.336  0.020  1.336
 PZN  N2   HN2   single    0.860  0.020  1.020
 PZN  C11  C12   single    1.537  0.020  1.537
 PZN  C11  H111  single    0.970  0.020  1.090
 PZN  C11  H112  single    0.970  0.020  1.090
 PZN  C12  O2    deloc     1.243  0.020  1.243
 PZN  C12  O3    deloc     1.251  0.020  1.251
 PZN  C13  C14   single    1.537  0.020  1.537
 PZN  C13  O4    double    1.221  0.020  1.221
 PZN  C14  C15   single    1.531  0.020  1.531
 PZN  C14  N3    single    1.456  0.020  1.456
 PZN  C14  H14   single    0.970  0.020  1.090
 PZN  C15  C16   single    1.522  0.020  1.522
 PZN  C15  H151  single    0.970  0.020  1.090
 PZN  C15  H152  single    0.970  0.020  1.090
 PZN  C16  H161  single    0.970  0.020  1.090
 PZN  C16  H162  single    0.970  0.020  1.090
 PZN  C16  H163  single    0.970  0.020  1.090
 PZN  N3   C24   aromatic  1.380  0.020  1.380
 PZN  N3   C17   aromatic  1.352  0.020  1.352
 PZN  C18  N4    aromatic  1.292  0.020  1.292
 PZN  C18  C17   aromatic  1.476  0.020  1.476
 PZN  C18  N5    single    1.350  0.020  1.350
 PZN  N4   C19   aromatic  1.366  0.020  1.366
 PZN  C19  C24   aromatic  1.349  0.020  1.349
 PZN  C19  C20   single    1.515  0.020  1.515
 PZN  C24  H24   single    0.930  0.020  1.080
 PZN  C17  O5    double    1.227  0.020  1.227
 PZN  C20  C23   single    1.527  0.020  1.527
 PZN  C20  C21   single    1.533  0.020  1.533
 PZN  C20  C22   single    1.533  0.020  1.533
 PZN  C23  H231  single    0.970  0.020  1.090
 PZN  C23  H232  single    0.970  0.020  1.090
 PZN  C23  H233  single    0.970  0.020  1.090
 PZN  C21  H211  single    0.970  0.020  1.090
 PZN  C21  H212  single    0.970  0.020  1.090
 PZN  C21  H213  single    0.970  0.020  1.090
 PZN  C22  H221  single    0.970  0.020  1.090
 PZN  C22  H222  single    0.970  0.020  1.090
 PZN  C22  H223  single    0.970  0.020  1.090
 PZN  N5   C25   single    1.436  0.020  1.436
 PZN  N5   HN5   single    0.860  0.020  1.020
 PZN  C25  C26   single    1.495  0.020  1.495
 PZN  C25  H251  single    0.970  0.020  1.090
 PZN  C25  H252  single    0.970  0.020  1.090
 PZN  C26  C27   aromatic  1.431  0.020  1.431
 PZN  C26  N6    aromatic  1.292  0.020  1.292
 PZN  C27  N7    aromatic  1.294  0.020  1.294
 PZN  C27  C28   single    1.484  0.020  1.484
 PZN  N7   O6    aromatic  1.342  0.020  1.342
 PZN  O6   N6    aromatic  1.339  0.020  1.339
 PZN  C28  H281  single    0.970  0.020  1.090
 PZN  C28  H282  single    0.970  0.020  1.090
 PZN  C28  H283  single    0.970  0.020  1.090

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
 PZN  H13   C1   H12   107.60  3.000
 PZN  H13   C1   H11   107.65  3.000
 PZN  H12   C1   H11   107.40  3.000
 PZN  H13   C1   C2    111.72  3.000
 PZN  H12   C1   C2    111.17  3.000
 PZN  H11   C1   C2    111.10  3.000
 PZN  H22   C2   H21   106.03  3.000
 PZN  H22   C2   C3    109.38  3.000
 PZN  H21   C2   C3    109.15  3.000
 PZN  H22   C2   C1    109.63  3.000
 PZN  H21   C2   C1    109.71  3.000
 PZN  C3    C2   C1    112.72  3.000
 PZN  H32   C3   H31   105.92  3.000
 PZN  H32   C3   C4    109.19  3.000
 PZN  H31   C3   C4    109.57  3.000
 PZN  H32   C3   C2    109.21  3.000
 PZN  H31   C3   C2    109.23  3.000
 PZN  C4    C3   C2    113.45  3.000
 PZN  H42   C4   H41   106.03  3.000
 PZN  H42   C4   C5    109.74  3.000
 PZN  H41   C4   C5    109.24  3.000
 PZN  H42   C4   C3    109.51  3.000
 PZN  H41   C4   C3    109.31  3.000
 PZN  C5    C4   C3    112.78  3.000
 PZN  H52   C5   H51   106.52  3.000
 PZN  H52   C5   C6    110.49  3.000
 PZN  H51   C5   C6    109.28  3.000
 PZN  H52   C5   C4    108.51  3.000
 PZN  H51   C5   C4    109.79  3.000
 PZN  C6    C5   C4    112.09  3.000
 PZN  H62   C6   H61   106.30  3.000
 PZN  H62   C6   N1    107.93  3.000
 PZN  H61   C6   N1    111.30  3.000
 PZN  H62   C6   C5    108.34  3.000
 PZN  H61   C6   C5    108.99  3.000
 PZN  N1    C6   C5    113.68  3.000
 PZN  C8    N1   C7    110.66  3.000
 PZN  C8    N1   C6    110.95  3.000
 PZN  C7    N1   C6    111.84  3.000
 PZN  H73   C7   H72   107.87  3.000
 PZN  H73   C7   H71   107.54  3.000
 PZN  H72   C7   H71   107.35  3.000
 PZN  H73   C7   N1    112.48  3.000
 PZN  H72   C7   N1    110.86  3.000
 PZN  H71   C7   N1    110.54  3.000
 PZN  H82   C8   H81   105.52  3.000
 PZN  H82   C8   C9    105.62  3.000
 PZN  H81   C8   C9    109.77  3.000
 PZN  H82   C8   N1    109.44  3.000
 PZN  H81   C8   N1    112.54  3.000
 PZN  C9    C8   N1    113.42  3.000
 PZN  C10   C9   O1    121.34  3.000
 PZN  C10   C9   C8    115.86  3.000
 PZN  O1    C9   C8    122.27  3.000
 PZN  H10   C10  C11   108.72  3.000
 PZN  H10   C10  N2    108.01  3.000
 PZN  C11   C10  N2    111.42  3.000
 PZN  H10   C10  C9    105.44  3.000
 PZN  C11   C10  C9    114.07  3.000
 PZN  N2    C10  C9    108.86  3.000
 PZN  HN2   N2   C13   119.86  3.000
 PZN  HN2   N2   C10   116.33  3.000
 PZN  C13   N2   C10   123.19  3.000
 PZN  H112  C11  H111  105.06  3.000
 PZN  H112  C11  C12   110.64  3.000
 PZN  H111  C11  C12   109.40  3.000
 PZN  H112  C11  C10   109.21  3.000
 PZN  H111  C11  C10   110.33  3.000
 PZN  C12   C11  C10   111.98  3.000
 PZN  O3    C12  O2    126.90  3.000
 PZN  O3    C12  C11   115.90  3.000
 PZN  O2    C12  C11   117.20  3.000
 PZN  O4    C13  C14   120.69  3.000
 PZN  O4    C13  N2    123.79  3.000
 PZN  C14   C13  N2    115.40  3.000
 PZN  H14   C14  N3    105.62  3.000
 PZN  H14   C14  C15   107.05  3.000
 PZN  N3    C14  C15   113.09  3.000
 PZN  H14   C14  C13   104.97  3.000
 PZN  N3    C14  C13   108.24  3.000
 PZN  C15   C14  C13   116.95  3.000
 PZN  H152  C15  H151  107.03  3.000
 PZN  H152  C15  C16   107.72  3.000
 PZN  H151  C15  C16   110.50  3.000
 PZN  H152  C15  C14   107.88  3.000
 PZN  H151  C15  C14   110.89  3.000
 PZN  C16   C15  C14   112.58  3.000
 PZN  H163  C16  H162  107.44  3.000
 PZN  H163  C16  H161  107.58  3.000
 PZN  H162  C16  H161  107.88  3.000
 PZN  H163  C16  C15   110.08  3.000
 PZN  H162  C16  C15   112.22  3.000
 PZN  H161  C16  C15   111.44  3.000
 PZN  C17   N3   C24   122.22  3.000
 PZN  C17   N3   C14   118.21  3.000
 PZN  C24   N3   C14   119.44  3.000
 PZN  N5    C18  C17   114.47  3.000
 PZN  N5    C18  N4    121.83  3.000
 PZN  C17   C18  N4    123.69  3.000
 PZN  C19   N4   C18   119.59  3.000
 PZN  C20   C19  C24   123.82  3.000
 PZN  C20   C19  N4    115.82  3.000
 PZN  C24   C19  N4    120.36  3.000
 PZN  H24   C24  C19   123.93  3.000
 PZN  H24   C24  N3    115.60  3.000
 PZN  C19   C24  N3    120.47  3.000
 PZN  O5    C17  C18   122.60  3.000
 PZN  O5    C17  N3    123.76  3.000
 PZN  C18   C17  N3    113.63  3.000
 PZN  C22   C20  C21   109.33  3.000
 PZN  C22   C20  C23   108.87  3.000
 PZN  C21   C20  C23   108.96  3.000
 PZN  C22   C20  C19   108.68  3.000
 PZN  C21   C20  C19   108.99  3.000
 PZN  C23   C20  C19   111.98  3.000
 PZN  H233  C23  H232  107.25  3.000
 PZN  H233  C23  H231  108.09  3.000
 PZN  H232  C23  H231  107.36  3.000
 PZN  H233  C23  C20   112.03  3.000
 PZN  H232  C23  C20   109.74  3.000
 PZN  H231  C23  C20   112.14  3.000
 PZN  H213  C21  H212  107.97  3.000
 PZN  H213  C21  H211  107.99  3.000
 PZN  H212  C21  H211  108.03  3.000
 PZN  H213  C21  C20   111.26  3.000
 PZN  H212  C21  C20   110.16  3.000
 PZN  H211  C21  C20   111.29  3.000
 PZN  H223  C22  H222  107.95  3.000
 PZN  H223  C22  H221  108.06  3.000
 PZN  H222  C22  H221  107.80  3.000
 PZN  H223  C22  C20   111.40  3.000
 PZN  H222  C22  C20   110.39  3.000
 PZN  H221  C22  C20   111.10  3.000
 PZN  HN5   N5   C25   118.54  3.000
 PZN  HN5   N5   C18   117.25  3.000
 PZN  C25   N5   C18   123.42  3.000
 PZN  H252  C25  H251  107.27  3.000
 PZN  H252  C25  C26   109.83  3.000
 PZN  H251  C25  C26   108.98  3.000
 PZN  H252  C25  N5    108.48  3.000
 PZN  H251  C25  N5    110.41  3.000
 PZN  C26   C25  N5    111.77  3.000
 PZN  N6    C26  C27   107.93  3.000
 PZN  N6    C26  C25   122.40  3.000
 PZN  C27   C26  C25   129.67  3.000
 PZN  C28   C27  N7    122.94  3.000
 PZN  C28   C27  C26   129.73  3.000
 PZN  N7    C27  C26   107.32  3.000
 PZN  O6    N7   C27   106.82  3.000
 PZN  N6    O6   N7    111.32  3.000
 PZN  O6    N6   C26   106.60  3.000
 PZN  H283  C28  H282  108.15  3.000
 PZN  H283  C28  H281  108.77  3.000
 PZN  H282  C28  H281  107.54  3.000
 PZN  H283  C28  C27   110.62  3.000
 PZN  H282  C28  C27   110.92  3.000
 PZN  H281  C28  C27   110.73  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
 PZN  CONST_01  N4    C19  C24  N3      0.00   0.0  0
 PZN  CONST_02  N4    C18  C17  N3      0.00   0.0  0
 PZN  CONST_03  C24   C19  N4   C18     0.00   0.0  0
 PZN  CONST_04  C24   N3   C17  C18     0.00   0.0  0
 PZN  CONST_05  C17   C18  N4   C19     0.00   0.0  0
 PZN  CONST_06  C17   N3   C24  C19     0.00   0.0  0
 PZN  CONST_07  O6    N7   C27  C26     0.00   0.0  0
 PZN  CONST_08  N7    O6   N6   C26     0.00   0.0  0
 PZN  CONST_09  O6    N6   C26  C27     0.00   0.0  0
 PZN  CONST_10  N6    O6   N7   C27     0.00   0.0  0
 PZN  CONST_11  N6    C26  C27  N7      0.00   0.0  0
 PZN  CONST_12  C19   C24  N3   C14   180.00   0.0  0
 PZN  CONST_13  C18   C17  N3   C14   180.00   0.0  0
 PZN  CONST_14  C20   C19  C24  N3    180.00   0.0  0
 PZN  CONST_15  N5    C18  C17  N3    180.00   0.0  0
 PZN  CONST_16  C20   C19  N4   C18   180.00   0.0  0
 PZN  CONST_17  O5    C17  C18  N4    180.00   0.0  0
 PZN  CONST_18  N5    C18  N4   C19   180.00   0.0  0
 PZN  CONST_19  O5    C17  N3   C24   180.00   0.0  0
 PZN  CONST_20  N7    C27  C26  C25   180.00   0.0  0
 PZN  CONST_21  O6    N6   C26  C25   180.00   0.0  0
 PZN  CONST_22  C28   C27  N7   O6    180.00   0.0  0
 PZN  CONST_23  C28   C27  C26  N6    180.00   0.0  0
 PZN  CONST_24  H24   C24  C19  N4    180.00   0.0  0
 PZN  CONST_25  O5    C17  N3   C14     0.00   0.0  0
 PZN  CONST_26  C25   N5   C18  N4      0.00   0.0  0
 PZN  CONST_27  C25   N5   C18  C17   180.00   0.0  0
 PZN  CONST_28  HN5   N5   C18  N4    180.00   0.0  0
 PZN  CONST_29  C14   C13  N2   C10   180.00   0.0  0
 PZN  CONST_30  O4    C13  N2   C10     0.00   0.0  0
 PZN  CONST_31  HN2   N2   C13  C14     0.00   0.0  0
 PZN  Var_01    C26   C25  N5   C18   103.92  30.0  3
 PZN  Var_02    C23   C20  C19  N4   -179.21  30.0  2
 PZN  Var_03    C27   C26  C25  N5    -51.35  30.0  2
 PZN  Var_04    H281  C28  C27  C26   -50.51  30.0  2
 PZN  Var_05    H231  C23  C20  C19    60.72  30.0  3
 PZN  Var_06    H211  C21  C20  C19    58.22  30.0  3
 PZN  Var_07    H221  C22  C20  C19    62.23  30.0  3
 PZN  Var_08    C4    C3   C2   C1    179.00  30.0  3
 PZN  Var_09    C5    C4   C3   C2   -178.80  30.0  3
 PZN  Var_10    C6    C5   C4   C3    176.72  30.0  3
 PZN  Var_11    N1    C6   C5   C4    175.19  30.0  3
 PZN  Var_12    C7    N1   C6   C5     63.76  30.0  3
 PZN  Var_13    C9    C8   N1   C6    158.07  30.0  3
 PZN  Var_14    O1    C9   C8   N1     -9.68  30.0  3
 PZN  Var_15    O2    C12  C11  C10  -164.32  30.0  3
 PZN  Var_16    H11   C1   C2   C3    -58.96  30.0  3
 PZN  Var_17    H71   C7   N1   C6    175.20  30.0  3
 PZN  Var_18    H161  C16  C15  C14   -55.10  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
 PZN  chir_01  C10  C9  N2   C11  negativ
 PZN  chir_02  C14  N3  C13  C15  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
 PZN  plan-1  C25  0.020
 PZN  plan-1  C26  0.020
 PZN  plan-1  C27  0.020
 PZN  plan-1  N7   0.020
 PZN  plan-1  O6   0.020
 PZN  plan-1  N6   0.020
 PZN  plan-1  C28  0.020
 PZN  plan-2  C11  0.020
 PZN  plan-2  C12  0.020
 PZN  plan-2  O2   0.020
 PZN  plan-2  O3   0.020
 PZN  plan-3  C14  0.020
 PZN  plan-3  N3   0.020
 PZN  plan-3  C18  0.020
 PZN  plan-3  N4   0.020
 PZN  plan-3  C19  0.020
 PZN  plan-3  C24  0.020
 PZN  plan-3  C17  0.020
 PZN  plan-3  O5   0.020
 PZN  plan-3  C20  0.020
 PZN  plan-3  N5   0.020
 PZN  plan-3  H24  0.020
 PZN  plan-4  C10  0.020
 PZN  plan-4  N2   0.020
 PZN  plan-4  C13  0.020
 PZN  plan-4  C14  0.020
 PZN  plan-4  O4   0.020
 PZN  plan-4  HN2  0.020
 PZN  plan-5  C18  0.020
 PZN  plan-5  N5   0.020
 PZN  plan-5  C25  0.020
 PZN  plan-5  HN5  0.020
 PZN  plan-6  C8   0.020
 PZN  plan-6  C9   0.020
 PZN  plan-6  O1   0.020
 PZN  plan-6  C10  0.020

