# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun  9 08:49:03 2020
#   Inital geometry file: a 173 line input string
#   Ligand name: (2S)-N-[(1S,2R)-3-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]-2-hydroxy-3-methylbutanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)C(C)C)[S](=O)(=O)c2ccc3ncsc3c2
#
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
 MZ5  MZ5  (2S)-N-[(1S,2R)-3-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]-2-hydroxy-3-methylbutanamide  ligand  74  37  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MZ5
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
 MZ5  O22   O  O     0  -0.482   3.6706  -0.2263  -1.6573
 MZ5  C21   C  C     0   0.510   3.5977   0.0982  -0.4806
 MZ5  C22   C  CH1   0  -0.043   4.6792   0.9831   0.1382
 MZ5  C24   C  CH1   0  -0.267   4.1351   2.3885   0.4608
 MZ5  C26   C  CH3   0  -0.656   5.2121   3.2251   1.1432
 MZ5  C25   C  CH3   0  -0.682   3.5843   3.0924  -0.7744
 MZ5  O23   O  OH1   0  -0.669   5.7775   1.0339  -0.7253
 MZ5  N20   N  NH1   0  -0.634   2.5889  -0.2408   0.3355
 MZ5  C19   C  CH1   0  -0.135   1.5258  -1.1658   0.0006
 MZ5  C32   C  CH2   0  -0.517   1.6614  -2.4474   0.8332
 MZ5  C38   C  CR6   0   0.149   3.0082  -3.0852   0.6422
 MZ5  C37   C  CR16  0  -0.316   4.0462  -2.8587   1.5419
 MZ5  C36   C  CR16  0  -0.240   5.3008  -3.4191   1.3382
 MZ5  C35   C  CR16  0  -0.272   5.5345  -4.2176   0.2270
 MZ5  C34   C  CR16  0  -0.240   4.5062  -4.4508  -0.6776
 MZ5  C33   C  CR16  0  -0.296   3.2554  -3.8873  -0.4696
 MZ5  C17   C  CH1   0   0.055   0.1703  -0.4640   0.2085
 MZ5  O18   O  OH1   0  -0.641  -0.9129  -1.3526   0.2488
 MZ5  C16   C  CH2   0  -0.348  -0.0162   0.6123  -0.8613
 MZ5  N11   N  N     0  -0.579  -1.1489   1.4971  -0.6338
 MZ5  C12   C  CH2   0  -0.278  -1.1581   2.2919   0.5906
 MZ5  C13   C  CH1   0  -0.263   0.0270   3.2563   0.6725
 MZ5  C14   C  CH3   0  -0.662   0.0600   4.1893  -0.5305
 MZ5  C15   C  CH2   0  -0.406  -0.0517   4.0130   2.0001
 MZ5  C18   C  CH3   0  -0.673   1.1883   4.8403   2.3092
 MZ5  S8    S  S     0   1.371  -2.4856   1.3885  -1.5730
 MZ5  O10   O  OS    0  -0.649  -3.2567   2.6054  -1.3743
 MZ5  O9    O  OS    0  -0.650  -2.0582   1.0251  -2.9152
 MZ5  C5    C  CR6   0  -0.166  -3.4644   0.0417  -0.9564
 MZ5  C4    C  CR16  0  -0.256  -4.1669   0.2266   0.2202
 MZ5  C3    C  CR56  0  -0.230  -4.8818  -0.8581   0.7053
 MZ5  S1    S  S2    0   0.240  -5.8514  -0.9683   2.1312
 MZ5  C1    C  CR15  0  -0.209  -6.1994  -2.6151   1.7140
 MZ5  N1    N  N     0  -0.373  -5.6672  -3.0636   0.6343
 MZ5  C2    C  CR56  0   0.353  -4.9089  -2.0909   0.0303
 MZ5  C7    C  CR16  0  -0.289  -4.2022  -2.2395  -1.1627
 MZ5  C6    C  CR16  0  -0.264  -3.4812  -1.1714  -1.6521
 MZ5  H22   H  HCH1  0   0.249   4.9967   0.5230   1.0840
 MZ5  H24   H  HCH1  0   0.226   3.3178   2.2614   1.1810
 MZ5  H261  H  HCH3  0   0.227   6.0671   3.3875   0.4862
 MZ5  H262  H  HCH3  0   0.231   4.8172   4.2029   1.4223
 MZ5  H263  H  HCH3  0   0.228   5.5722   2.7411   2.0527
 MZ5  H251  H  HCH3  0   0.234   4.3359   3.1652  -1.5620
 MZ5  H252  H  HCH3  0   0.232   2.7118   2.5829  -1.1872
 MZ5  H253  H  HCH3  0   0.236   3.2689   4.1070  -0.5277
 MZ5  HO23  H  HOH1  0   0.444   5.4680   0.7322  -1.5913
 MZ5  HN20  H  HNH1  0   0.402   2.6737   0.0113   1.3095
 MZ5  H19   H  HCH1  0   0.269   1.6432  -1.4220  -1.0557
 MZ5  H321  H  HCH2  0   0.253   1.4964  -2.2139   1.8895
 MZ5  H322  H  HCH2  0   0.261   0.8763  -3.1451   0.5405
 MZ5  H37   H  HCR6  0   0.244   3.8702  -2.2408   2.4153
 MZ5  H36   H  HCR6  0   0.252   6.0951  -3.2336   2.0500
 MZ5  H35   H  HCR6  0   0.252   6.5103  -4.6585   0.0682
 MZ5  H34   H  HCR6  0   0.252   4.6779  -5.0753  -1.5452
 MZ5  H33   H  HCR6  0   0.244   2.4586  -4.0752  -1.1808
 MZ5  H17   H  HCH1  0   0.239   0.1980  -0.0016   1.2011
 MZ5  HO18  H  HOH1  0   0.449  -1.0007  -1.7930  -0.6037
 MZ5  H161  H  HCH2  0   0.264   0.8835   1.2265  -0.9228
 MZ5  H162  H  HCH2  0   0.286  -0.1075   0.1405  -1.8412
 MZ5  H121  H  HCH2  0   0.269  -2.0778   2.8738   0.6270
 MZ5  H122  H  HCH2  0   0.251  -1.1682   1.6362   1.4667
 MZ5  H13   H  HCH1  0   0.220   0.9557   2.6719   0.6929
 MZ5  H141  H  HCH3  0   0.223  -0.8359   4.8140  -0.5581
 MZ5  H142  H  HCH3  0   0.235   0.9271   4.8476  -0.5007
 MZ5  H143  H  HCH3  0   0.234   0.1086   3.6359  -1.4688
 MZ5  H151  H  HCH2  0   0.217  -0.9372   4.6575   1.9931
 MZ5  H152  H  HCH2  0   0.224  -0.2044   3.2927   2.8098
 MZ5  H181  H  HCH3  0   0.224   1.3518   5.6271   1.5729
 MZ5  H182  H  HCH3  0   0.234   1.1045   5.3201   3.2847
 MZ5  H183  H  HCH3  0   0.220   2.0827   4.2133   2.3290
 MZ5  H4    H  HCR6  0   0.296  -4.1662   1.1717   0.7475
 MZ5  H1    H  HCR5  0   0.314  -6.8387  -3.2052   2.3570
 MZ5  H7    H  HCR6  0   0.281  -4.2240  -3.1814  -1.6939
 MZ5  H6    H  HCR6  0   0.292  -2.9349  -1.2785  -2.5785

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
 MZ5  O22  C21   double    1.223  0.020  1.223
 MZ5  C21  C22   single    1.528  0.020  1.528
 MZ5  C21  N20   single    1.341  0.020  1.341
 MZ5  C22  C24   single    1.541  0.020  1.541
 MZ5  C22  O23   single    1.398  0.020  1.398
 MZ5  C22  H22   single    0.970  0.020  1.090
 MZ5  C24  C25   single    1.525  0.020  1.525
 MZ5  C24  C26   single    1.525  0.020  1.525
 MZ5  C24  H24   single    0.970  0.020  1.090
 MZ5  C26  H261  single    0.970  0.020  1.090
 MZ5  C26  H262  single    0.970  0.020  1.090
 MZ5  C26  H263  single    0.970  0.020  1.090
 MZ5  C25  H251  single    0.970  0.020  1.090
 MZ5  C25  H252  single    0.970  0.020  1.090
 MZ5  C25  H253  single    0.970  0.020  1.090
 MZ5  O23  HO23  single    0.850  0.020  0.980
 MZ5  N20  C19   single    1.448  0.020  1.448
 MZ5  N20  HN20  single    0.860  0.020  1.020
 MZ5  C19  C32   single    1.534  0.020  1.534
 MZ5  C19  C17   single    1.540  0.020  1.540
 MZ5  C19  H19   single    0.970  0.020  1.090
 MZ5  C32  C38   single    1.502  0.020  1.502
 MZ5  C32  H321  single    0.970  0.020  1.090
 MZ5  C32  H322  single    0.970  0.020  1.090
 MZ5  C38  C37   aromatic  1.392  0.020  1.392
 MZ5  C38  C33   aromatic  1.393  0.020  1.393
 MZ5  C37  C36   aromatic  1.389  0.020  1.389
 MZ5  C37  H37   single    0.930  0.020  1.080
 MZ5  C36  C35   aromatic  1.388  0.020  1.388
 MZ5  C36  H36   single    0.930  0.020  1.080
 MZ5  C35  C34   aromatic  1.389  0.020  1.389
 MZ5  C35  H35   single    0.930  0.020  1.080
 MZ5  C34  C33   aromatic  1.387  0.020  1.387
 MZ5  C34  H34   single    0.930  0.020  1.080
 MZ5  C33  H33   single    0.930  0.020  1.080
 MZ5  C17  C16   single    1.529  0.020  1.529
 MZ5  C17  O18   single    1.402  0.020  1.402
 MZ5  C17  H17   single    0.970  0.020  1.090
 MZ5  O18  HO18  single    0.850  0.020  0.980
 MZ5  C16  N11   single    1.455  0.020  1.455
 MZ5  C16  H161  single    0.970  0.020  1.090
 MZ5  C16  H162  single    0.970  0.020  1.090
 MZ5  N11  S8    single    1.637  0.020  1.637
 MZ5  N11  C12   single    1.460  0.020  1.460
 MZ5  C12  C13   single    1.530  0.020  1.530
 MZ5  C12  H121  single    0.970  0.020  1.090
 MZ5  C12  H122  single    0.970  0.020  1.090
 MZ5  C13  C14   single    1.523  0.020  1.523
 MZ5  C13  C15   single    1.530  0.020  1.530
 MZ5  C13  H13   single    0.970  0.020  1.090
 MZ5  C14  H141  single    0.970  0.020  1.090
 MZ5  C14  H142  single    0.970  0.020  1.090
 MZ5  C14  H143  single    0.970  0.020  1.090
 MZ5  C15  C18   single    1.522  0.020  1.522
 MZ5  C15  H151  single    0.970  0.020  1.090
 MZ5  C15  H152  single    0.970  0.020  1.090
 MZ5  C18  H181  single    0.970  0.020  1.090
 MZ5  C18  H182  single    0.970  0.020  1.090
 MZ5  C18  H183  single    0.970  0.020  1.090
 MZ5  S8   O9    double    1.455  0.020  1.455
 MZ5  S8   O10   double    1.454  0.020  1.454
 MZ5  S8   C5    single    1.775  0.020  1.775
 MZ5  C5   C4    aromatic  1.383  0.020  1.383
 MZ5  C5   C6    aromatic  1.399  0.020  1.399
 MZ5  C4   C3    aromatic  1.387  0.020  1.387
 MZ5  C4   H4    single    0.930  0.020  1.080
 MZ5  C3   S1    aromatic  1.728  0.020  1.728
 MZ5  C3   C2    aromatic  1.406  0.020  1.406
 MZ5  S1   C1    aromatic  1.734  0.020  1.734
 MZ5  C1   N1    aromatic  1.285  0.020  1.285
 MZ5  C1   H1    single    0.930  0.020  1.080
 MZ5  N1   C2    aromatic  1.373  0.020  1.373
 MZ5  C2   C7    aromatic  1.395  0.020  1.395
 MZ5  C7   C6    aromatic  1.378  0.020  1.378
 MZ5  C7   H7    single    0.930  0.020  1.080
 MZ5  C6   H6    single    0.930  0.020  1.080

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
 MZ5  N20   C21  C22   115.61  3.000
 MZ5  N20   C21  O22   124.29  3.000
 MZ5  C22   C21  O22   120.07  3.000
 MZ5  H22   C22  O23   108.66  3.000
 MZ5  H22   C22  C24   107.68  3.000
 MZ5  O23   C22  C24   111.94  3.000
 MZ5  H22   C22  C21   108.09  3.000
 MZ5  O23   C22  C21   109.08  3.000
 MZ5  C24   C22  C21   111.28  3.000
 MZ5  H24   C24  C25   108.44  3.000
 MZ5  H24   C24  C26   107.22  3.000
 MZ5  C25   C24  C26   111.37  3.000
 MZ5  H24   C24  C22   107.15  3.000
 MZ5  C26   C24  C22   110.16  3.000
 MZ5  C25   C24  C22   112.27  3.000
 MZ5  H263  C26  H262  107.68  3.000
 MZ5  H263  C26  H261  108.02  3.000
 MZ5  H262  C26  H261  107.73  3.000
 MZ5  H263  C26  C24   111.26  3.000
 MZ5  H262  C26  C24   110.53  3.000
 MZ5  H261  C26  C24   111.46  3.000
 MZ5  H253  C25  H252  106.77  3.000
 MZ5  H253  C25  H251  107.48  3.000
 MZ5  H252  C25  H251  107.98  3.000
 MZ5  H253  C25  C24   110.53  3.000
 MZ5  H252  C25  C24   112.32  3.000
 MZ5  H251  C25  C24   111.52  3.000
 MZ5  HO23  O23  C22   106.86  3.000
 MZ5  HN20  N20  C19   116.37  3.000
 MZ5  HN20  N20  C21   117.43  3.000
 MZ5  C19   N20  C21   124.95  3.000
 MZ5  H19   C19  C17   109.37  3.000
 MZ5  H19   C19  C32   108.60  3.000
 MZ5  C17   C19  C32   112.65  3.000
 MZ5  H19   C19  N20   107.11  3.000
 MZ5  C17   C19  N20   108.89  3.000
 MZ5  C32   C19  N20   110.06  3.000
 MZ5  H322  C32  H321  106.68  3.000
 MZ5  H322  C32  C38   109.85  3.000
 MZ5  H321  C32  C38   110.39  3.000
 MZ5  H322  C32  C19   108.98  3.000
 MZ5  H321  C32  C19   109.41  3.000
 MZ5  C38   C32  C19   111.40  3.000
 MZ5  C33   C38  C37   118.49  3.000
 MZ5  C33   C38  C32   120.33  3.000
 MZ5  C37   C38  C32   121.14  3.000
 MZ5  H37   C37  C36   119.64  3.000
 MZ5  H37   C37  C38   119.49  3.000
 MZ5  C36   C37  C38   120.87  3.000
 MZ5  H36   C36  C35   120.09  3.000
 MZ5  H36   C36  C37   119.81  3.000
 MZ5  C35   C36  C37   120.10  3.000
 MZ5  H35   C35  C34   120.22  3.000
 MZ5  H35   C35  C36   120.23  3.000
 MZ5  C34   C35  C36   119.55  3.000
 MZ5  H34   C34  C33   119.83  3.000
 MZ5  H34   C34  C35   120.08  3.000
 MZ5  C33   C34  C35   120.10  3.000
 MZ5  H33   C33  C34   119.58  3.000
 MZ5  H33   C33  C38   119.52  3.000
 MZ5  C34   C33  C38   120.90  3.000
 MZ5  H17   C17  C16   109.87  3.000
 MZ5  H17   C17  O18   105.14  3.000
 MZ5  C16   C17  O18   111.85  3.000
 MZ5  H17   C17  C19   107.00  3.000
 MZ5  O18   C17  C19   113.27  3.000
 MZ5  C16   C17  C19   109.48  3.000
 MZ5  HO18  O18  C17   109.56  3.000
 MZ5  H162  C16  H161  105.17  3.000
 MZ5  H162  C16  N11   109.76  3.000
 MZ5  H161  C16  N11   107.96  3.000
 MZ5  H162  C16  C17   109.52  3.000
 MZ5  H161  C16  C17   109.58  3.000
 MZ5  N11   C16  C17   114.43  3.000
 MZ5  S8    N11  C12   120.80  3.000
 MZ5  C12   N11  C16   117.84  3.000
 MZ5  S8    N11  C16   120.37  3.000
 MZ5  H122  C12  H121  106.59  3.000
 MZ5  H122  C12  C13   109.99  3.000
 MZ5  H121  C12  C13   108.40  3.000
 MZ5  H122  C12  N11   110.20  3.000
 MZ5  H121  C12  N11   108.93  3.000
 MZ5  C13   C12  N11   112.53  3.000
 MZ5  H13   C13  C15   106.90  3.000
 MZ5  H13   C13  C14   108.82  3.000
 MZ5  C15   C13  C14   112.55  3.000
 MZ5  H13   C13  C12   108.72  3.000
 MZ5  C15   C13  C12   108.56  3.000
 MZ5  C14   C13  C12   111.14  3.000
 MZ5  H143  C14  H142  107.14  3.000
 MZ5  H143  C14  H141  107.76  3.000
 MZ5  H142  C14  H141  107.94  3.000
 MZ5  H143  C14  C13   111.70  3.000
 MZ5  H142  C14  C13   111.47  3.000
 MZ5  H141  C14  C13   110.65  3.000
 MZ5  H152  C15  H151  106.22  3.000
 MZ5  H152  C15  C18   108.73  3.000
 MZ5  H151  C15  C18   109.88  3.000
 MZ5  H152  C15  C13   108.89  3.000
 MZ5  H151  C15  C13   109.09  3.000
 MZ5  C18   C15  C13   113.77  3.000
 MZ5  H183  C18  H182  107.42  3.000
 MZ5  H183  C18  H181  107.68  3.000
 MZ5  H182  C18  H181  107.35  3.000
 MZ5  H183  C18  C15   111.01  3.000
 MZ5  H182  C18  C15   110.99  3.000
 MZ5  H181  C18  C15   112.17  3.000
 MZ5  C5    S8   O9    107.03  3.000
 MZ5  C5    S8   O10   107.16  3.000
 MZ5  O9    S8   O10   119.39  3.000
 MZ5  C5    S8   N11   107.53  3.000
 MZ5  O10   S8   N11   107.40  3.000
 MZ5  O9    S8   N11   107.82  3.000
 MZ5  C6    C5   C4    122.22  3.000
 MZ5  C6    C5   S8    119.46  3.000
 MZ5  C4    C5   S8    118.31  3.000
 MZ5  H4    C4   C3    120.86  3.000
 MZ5  H4    C4   C5    122.07  3.000
 MZ5  C3    C4   C5    117.06  3.000
 MZ5  C2    C3   S1    109.24  3.000
 MZ5  C2    C3   C4    121.87  3.000
 MZ5  S1    C3   C4    128.89  3.000
 MZ5  C1    S1   C3     88.55  3.000
 MZ5  H1    C1   N1    123.64  3.000
 MZ5  H1    C1   S1    119.58  3.000
 MZ5  N1    C1   S1    116.78  3.000
 MZ5  C2    N1   C1    110.56  3.000
 MZ5  C7    C2   N1    125.49  3.000
 MZ5  C7    C2   C3    119.63  3.000
 MZ5  N1    C2   C3    114.87  3.000
 MZ5  H7    C7   C6    120.72  3.000
 MZ5  H7    C7   C2    120.18  3.000
 MZ5  C6    C7   C2    119.09  3.000
 MZ5  H6    C6   C7    119.47  3.000
 MZ5  H6    C6   C5    120.41  3.000
 MZ5  C7    C6   C5    120.12  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
 MZ5  CONST_01  C35   C36  C37  C38     0.00   0.0  0
 MZ5  CONST_02  C35   C34  C33  C38     0.00   0.0  0
 MZ5  CONST_03  C34   C33  C38  C37     0.00   0.0  0
 MZ5  CONST_04  C34   C35  C36  C37     0.00   0.0  0
 MZ5  CONST_05  C33   C38  C37  C36     0.00   0.0  0
 MZ5  CONST_06  C33   C34  C35  C36     0.00   0.0  0
 MZ5  CONST_07  S1    C3   C4   C5    180.00   0.0  0
 MZ5  CONST_08  C2    C3   C4   C5      0.00   0.0  0
 MZ5  CONST_09  C2    C7   C6   C5      0.00   0.0  0
 MZ5  CONST_10  C7    C6   C5   C4      0.00   0.0  0
 MZ5  CONST_11  C1    S1   C3   C4    180.00   0.0  0
 MZ5  CONST_12  N1    C2   C3   C4    180.00   0.0  0
 MZ5  CONST_13  C7    C2   C3   C4      0.00   0.0  0
 MZ5  CONST_14  C6    C5   C4   C3      0.00   0.0  0
 MZ5  CONST_15  N1    C1   S1   C3      0.00   0.0  0
 MZ5  CONST_16  C1    N1   C2   C3      0.00   0.0  0
 MZ5  CONST_17  C6    C7   C2   C3      0.00   0.0  0
 MZ5  CONST_18  N1    C2   C3   S1      0.00   0.0  0
 MZ5  CONST_19  C7    C2   C3   S1    180.00   0.0  0
 MZ5  CONST_20  C2    N1   C1   S1      0.00   0.0  0
 MZ5  CONST_21  C2    C3   S1   C1      0.00   0.0  0
 MZ5  CONST_22  C7    C2   N1   C1    180.00   0.0  0
 MZ5  CONST_23  C6    C7   C2   N1    180.00   0.0  0
 MZ5  CONST_24  C36   C37  C38  C32   180.00   0.0  0
 MZ5  CONST_25  C34   C33  C38  C32   180.00   0.0  0
 MZ5  CONST_26  C3    C4   C5   S8    180.00   0.0  0
 MZ5  CONST_27  C7    C6   C5   S8    180.00   0.0  0
 MZ5  CONST_28  H36   C36  C37  C38   180.00   0.0  0
 MZ5  CONST_29  H34   C34  C33  C38   180.00   0.0  0
 MZ5  CONST_30  H33   C33  C38  C37   180.00   0.0  0
 MZ5  CONST_31  H35   C35  C36  C37   180.00   0.0  0
 MZ5  CONST_32  H37   C37  C36  C35   180.00   0.0  0
 MZ5  CONST_33  H7    C7   C6   C5    180.00   0.0  0
 MZ5  CONST_34  H6    C6   C5   C4    180.00   0.0  0
 MZ5  CONST_35  H1    C1   S1   C3    180.00   0.0  0
 MZ5  CONST_36  H4    C4   C3   S1      0.00   0.0  0
 MZ5  CONST_37  C19   N20  C21  O22     0.00   0.0  0
 MZ5  CONST_38  C19   N20  C21  C22   180.00   0.0  0
 MZ5  CONST_39  HN20  N20  C21  O22   180.00   0.0  0
 MZ5  Var_01    C37   C38  C32  C19    96.63  30.0  2
 MZ5  Var_02    C4    C5   S8   N11    74.46  30.0  2
 MZ5  Var_03    C5    S8   N11  C16    80.90  30.0  3
 MZ5  Var_04    S8    N11  C16  C17  -108.18  30.0  3
 MZ5  Var_05    C13   C12  N11  C16    61.45  30.0  3
 MZ5  Var_06    H251  C25  C24  C22   -56.72  30.0  3
 MZ5  Var_07    H261  C26  C24  C22    63.25  30.0  3
 MZ5  Var_08    H181  C18  C15  C13    62.68  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
 MZ5  chir_01  C22  C21  C24  O23  positiv
 MZ5  chir_02  C19  N20  C32  C17  negativ
 MZ5  chir_03  C17  O18  C19  C16  negativ
 MZ5  chir_04  C13  C15  C14  C12  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
 MZ5  plan-1  C32   0.020
 MZ5  plan-1  C38   0.020
 MZ5  plan-1  C37   0.020
 MZ5  plan-1  C36   0.020
 MZ5  plan-1  C35   0.020
 MZ5  plan-1  C34   0.020
 MZ5  plan-1  C33   0.020
 MZ5  plan-1  H37   0.020
 MZ5  plan-1  H36   0.020
 MZ5  plan-1  H35   0.020
 MZ5  plan-1  H34   0.020
 MZ5  plan-1  H33   0.020
 MZ5  plan-2  S8    0.020
 MZ5  plan-2  C5    0.020
 MZ5  plan-2  C4    0.020
 MZ5  plan-2  C3    0.020
 MZ5  plan-2  S1    0.020
 MZ5  plan-2  C1    0.020
 MZ5  plan-2  N1    0.020
 MZ5  plan-2  C2    0.020
 MZ5  plan-2  C7    0.020
 MZ5  plan-2  C6    0.020
 MZ5  plan-2  H4    0.020
 MZ5  plan-2  H1    0.020
 MZ5  plan-2  H7    0.020
 MZ5  plan-2  H6    0.020
 MZ5  plan-3  O22   0.020
 MZ5  plan-3  C21   0.020
 MZ5  plan-3  C22   0.020
 MZ5  plan-3  N20   0.020
 MZ5  plan-3  C19   0.020
 MZ5  plan-3  HN20  0.020

