# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 11 08:44:27 2020
#   Inital geometry file: a 169 line input string
#   Ligand name: N-{(1S,2R)-3-[(1,3-benzothiazol-6-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxypropyl}-3-hydroxybenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c2cccc(O)c2)[S](=O)(=O)c3ccc4ncsc4c3
#
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
 MZ8  MZ8  N-{(1S,2R)-3-[(1,3-benzothiazol-6-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxypropyl}-3-hydroxybenzamide  ligand  69  38  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MZ8
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
 MZ8  O9    O  OS    0  -0.650  -1.4354   0.3550  -2.0182
 MZ8  S8    S  S     0   1.371  -2.2554   1.0507  -1.0370
 MZ8  O10   O  OS    0  -0.646  -2.3409   2.5031  -1.0914
 MZ8  C5    C  CR6   0  -0.188  -3.9088   0.4221  -1.1495
 MZ8  C4    C  CR16  0  -0.265  -4.9766   1.2905  -1.0455
 MZ8  C3    C  CR56  0  -0.233  -6.2479   0.7325  -1.0999
 MZ8  S1    S  S2    0   0.244  -7.7813   1.5195  -0.9931
 MZ8  C1    C  CR15  0  -0.209  -8.5389  -0.0288  -1.1686
 MZ8  N1    N  N     0  -0.373  -7.7595  -1.0429  -1.2970
 MZ8  C2    C  CR56  0   0.352  -6.4457  -0.6480  -1.2625
 MZ8  C7    C  CR16  0  -0.291  -5.3417  -1.4975  -1.3757
 MZ8  C6    C  CR16  0  -0.223  -4.0775  -0.9591  -1.3181
 MZ8  N11   N  N     0  -0.599  -1.7556   0.5574   0.4432
 MZ8  C12   C  CH2   0  -0.262  -2.3392   1.2064   1.6173
 MZ8  C13   C  CH1   0  -0.272  -2.7653   0.2319   2.7141
 MZ8  C14   C  CH3   0  -0.650  -3.4025   1.0340   3.8444
 MZ8  C15   C  CH3   0  -0.646  -3.7176  -0.8356   2.1919
 MZ8  C16   C  CH2   0  -0.333  -0.5642  -0.2665   0.5669
 MZ8  C17   C  CH1   0   0.021   0.7525   0.4957   0.4374
 MZ8  O18   O  OH1   0  -0.654   0.9083   1.4814   1.4336
 MZ8  C19   C  CH1   0  -0.094   1.9483  -0.4674   0.3844
 MZ8  C32   C  CH2   0  -0.563   2.0851  -1.3480   1.6383
 MZ8  C38   C  CR6   0   0.162   3.2826  -2.2505   1.5490
 MZ8  C33   C  CR16  0  -0.293   3.2322  -3.4146   0.7863
 MZ8  C34   C  CR16  0  -0.241   4.3480  -4.2289   0.6571
 MZ8  C35   C  CR16  0  -0.273   5.5375  -3.8870   1.2888
 MZ8  C36   C  CR16  0  -0.238   5.5988  -2.7305   2.0538
 MZ8  C37   C  CR16  0  -0.313   4.4773  -1.9211   2.1819
 MZ8  N20   N  NH1   0  -0.646   3.1614   0.2836   0.1630
 MZ8  C21   C  C     0   0.540   4.0150   0.0559  -0.8504
 MZ8  O22   O  O     0  -0.482   3.7907  -0.7299  -1.7596
 MZ8  C22   C  CR6   0  -0.022   5.2790   0.8575  -0.8169
 MZ8  C23   C  CR16  0  -0.313   5.8814   1.2440   0.3788
 MZ8  C24   C  CR16  0  -0.230   7.0689   1.9590   0.3426
 MZ8  C25   C  CR16  0  -0.379   7.6557   2.3023  -0.8654
 MZ8  C26   C  CR6   0   0.375   7.0541   1.9128  -2.0603
 MZ8  O27   O  OH1   0  -0.630   7.5711   2.2144  -3.2664
 MZ8  C27   C  CR16  0  -0.365   5.8726   1.1792  -2.0313
 MZ8  H4    H  HCR6  0   0.303  -4.8348   2.3557  -0.9256
 MZ8  H1    H  HCR5  0   0.314  -9.6183  -0.0999  -1.1646
 MZ8  H7    H  HCR6  0   0.282  -5.4869  -2.5615  -1.5035
 MZ8  H6    H  HCR6  0   0.287  -3.2173  -1.6102  -1.3952
 MZ8  H121  H  HCH2  0   0.259  -1.6484   1.9505   2.0207
 MZ8  H122  H  HCH2  0   0.248  -3.2315   1.7533   1.3019
 MZ8  H13   H  HCH1  0   0.231  -1.8782  -0.2623   3.1247
 MZ8  H141  H  HCH3  0   0.220  -4.3250   1.5154   3.5112
 MZ8  H142  H  HCH3  0   0.236  -3.6492   0.3876   4.6869
 MZ8  H143  H  HCH3  0   0.230  -2.7342   1.8143   4.2129
 MZ8  H151  H  HCH3  0   0.215  -4.6037  -0.3830   1.7395
 MZ8  H152  H  HCH3  0   0.235  -3.2522  -1.4712   1.4377
 MZ8  H153  H  HCH3  0   0.234  -4.0518  -1.4816   3.0049
 MZ8  H161  H  HCH2  0   0.267  -0.6265  -0.7571   1.5403
 MZ8  H162  H  HCH2  0   0.280  -0.5904  -1.0760  -0.1639
 MZ8  H17   H  HCH1  0   0.257   0.7481   1.0395  -0.5109
 MZ8  HO18  H  HOH1  0   0.448   0.8339   1.0760   2.3043
 MZ8  H19   H  HCH1  0   0.273   1.8089  -1.1195  -0.4789
 MZ8  H321  H  HCH2  0   0.247   2.1664  -0.7207   2.5312
 MZ8  H322  H  HCH2  0   0.271   1.1798  -1.9490   1.7535
 MZ8  H33   H  HCR6  0   0.244   2.3081  -3.6902   0.2908
 MZ8  H34   H  HCR6  0   0.252   4.2893  -5.1323   0.0634
 MZ8  H35   H  HCR6  0   0.252   6.4091  -4.5210   1.1884
 MZ8  H36   H  HCR6  0   0.252   6.5192  -2.4578   2.5544
 MZ8  H37   H  HCR6  0   0.243   4.5296  -1.0258   2.7906
 MZ8  HN20  H  HNH1  0   0.399   3.3751   1.0068   0.8319
 MZ8  H23   H  HCR6  0   0.248   5.4577   0.9694   1.3357
 MZ8  H24   H  HCR6  0   0.268   7.5494   2.2492   1.2675
 MZ8  H25   H  HCR6  0   0.277   8.5802   2.8688  -0.8766
 MZ8  HO27  H  HOH1  0   0.475   8.3863   2.7188  -3.1696
 MZ8  H27   H  HCR6  0   0.266   5.4134   0.8731  -2.9628

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
 MZ8  O9   S8    double    1.456  0.020  1.456
 MZ8  S8   O10   double    1.456  0.020  1.456
 MZ8  S8   N11   single    1.638  0.020  1.638
 MZ8  S8   C5    single    1.772  0.020  1.772
 MZ8  C5   C4    aromatic  1.380  0.020  1.380
 MZ8  C5   C6    aromatic  1.402  0.020  1.402
 MZ8  C4   C3    aromatic  1.389  0.020  1.389
 MZ8  C4   H4    single    0.930  0.020  1.080
 MZ8  C3   S1    aromatic  1.727  0.020  1.727
 MZ8  C3   C2    aromatic  1.404  0.020  1.404
 MZ8  S1   C1    aromatic  1.733  0.020  1.733
 MZ8  C1   N1    aromatic  1.285  0.020  1.285
 MZ8  C1   H1    single    0.930  0.020  1.080
 MZ8  N1   C2    aromatic  1.372  0.020  1.372
 MZ8  C2   C7    aromatic  1.398  0.020  1.398
 MZ8  C7   C6    aromatic  1.375  0.020  1.375
 MZ8  C7   H7    single    0.930  0.020  1.080
 MZ8  C6   H6    single    0.930  0.020  1.080
 MZ8  N11  C16   single    1.454  0.020  1.454
 MZ8  N11  C12   single    1.463  0.020  1.463
 MZ8  C12  C13   single    1.528  0.020  1.528
 MZ8  C12  H121  single    0.970  0.020  1.090
 MZ8  C12  H122  single    0.970  0.020  1.090
 MZ8  C13  C14   single    1.525  0.020  1.525
 MZ8  C13  C15   single    1.523  0.020  1.523
 MZ8  C13  H13   single    0.970  0.020  1.090
 MZ8  C14  H141  single    0.970  0.020  1.090
 MZ8  C14  H142  single    0.970  0.020  1.090
 MZ8  C14  H143  single    0.970  0.020  1.090
 MZ8  C15  H151  single    0.970  0.020  1.090
 MZ8  C15  H152  single    0.970  0.020  1.090
 MZ8  C15  H153  single    0.970  0.020  1.090
 MZ8  C16  C17   single    1.527  0.020  1.527
 MZ8  C16  H161  single    0.970  0.020  1.090
 MZ8  C16  H162  single    0.970  0.020  1.090
 MZ8  C17  C19   single    1.536  0.020  1.536
 MZ8  C17  O18   single    1.410  0.020  1.410
 MZ8  C17  H17   single    0.970  0.020  1.090
 MZ8  O18  HO18  single    0.850  0.020  0.980
 MZ8  C19  N20   single    1.444  0.020  1.444
 MZ8  C19  C32   single    1.538  0.020  1.538
 MZ8  C19  H19   single    0.970  0.020  1.090
 MZ8  C32  C38   single    1.502  0.020  1.502
 MZ8  C32  H321  single    0.970  0.020  1.090
 MZ8  C32  H322  single    0.970  0.020  1.090
 MZ8  C38  C37   aromatic  1.392  0.020  1.392
 MZ8  C38  C33   aromatic  1.393  0.020  1.393
 MZ8  C33  C34   aromatic  1.387  0.020  1.387
 MZ8  C33  H33   single    0.930  0.020  1.080
 MZ8  C34  C35   aromatic  1.390  0.020  1.390
 MZ8  C34  H34   single    0.930  0.020  1.080
 MZ8  C35  C36   aromatic  1.388  0.020  1.388
 MZ8  C35  H35   single    0.930  0.020  1.080
 MZ8  C36  C37   aromatic  1.389  0.020  1.389
 MZ8  C36  H36   single    0.930  0.020  1.080
 MZ8  C37  H37   single    0.930  0.020  1.080
 MZ8  N20  C21   single    1.344  0.020  1.344
 MZ8  N20  HN20  single    0.860  0.020  1.020
 MZ8  C21  C22   single    1.497  0.020  1.497
 MZ8  C21  O22   double    1.222  0.020  1.222
 MZ8  C22  C23   aromatic  1.394  0.020  1.394
 MZ8  C22  C27   aromatic  1.389  0.020  1.389
 MZ8  C23  C24   aromatic  1.387  0.020  1.387
 MZ8  C23  H23   single    0.930  0.020  1.080
 MZ8  C24  C25   aromatic  1.386  0.020  1.386
 MZ8  C24  H24   single    0.930  0.020  1.080
 MZ8  C25  C26   aromatic  1.393  0.020  1.393
 MZ8  C25  H25   single    0.930  0.020  1.080
 MZ8  C26  O27   single    1.346  0.020  1.346
 MZ8  C26  C27   aromatic  1.391  0.020  1.391
 MZ8  O27  HO27  single    0.850  0.020  0.980
 MZ8  C27  H27   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
 MZ8  N11   S8   C5    103.60  3.000
 MZ8  C5    S8   O10   107.26  3.000
 MZ8  N11   S8   O10   110.61  3.000
 MZ8  C5    S8   O9    108.25  3.000
 MZ8  N11   S8   O9    107.05  3.000
 MZ8  O10   S8   O9    118.98  3.000
 MZ8  C6    C5   C4    122.41  3.000
 MZ8  C6    C5   S8    118.00  3.000
 MZ8  C4    C5   S8    119.59  3.000
 MZ8  H4    C4   C3    121.34  3.000
 MZ8  H4    C4   C5    121.78  3.000
 MZ8  C3    C4   C5    116.88  3.000
 MZ8  C2    C3   S1    109.28  3.000
 MZ8  C2    C3   C4    121.89  3.000
 MZ8  S1    C3   C4    128.83  3.000
 MZ8  C1    S1   C3     88.55  3.000
 MZ8  H1    C1   N1    123.61  3.000
 MZ8  H1    C1   S1    119.65  3.000
 MZ8  N1    C1   S1    116.74  3.000
 MZ8  C2    N1   C1    110.54  3.000
 MZ8  C7    C2   N1    125.40  3.000
 MZ8  C7    C2   C3    119.72  3.000
 MZ8  N1    C2   C3    114.88  3.000
 MZ8  H7    C7   C6    120.89  3.000
 MZ8  H7    C7   C2    120.11  3.000
 MZ8  C6    C7   C2    119.00  3.000
 MZ8  H6    C6   C7    119.50  3.000
 MZ8  H6    C6   C5    120.40  3.000
 MZ8  C7    C6   C5    120.10  3.000
 MZ8  C16   N11  C12   120.67  3.000
 MZ8  C12   N11  S8    118.02  3.000
 MZ8  C16   N11  S8    119.83  3.000
 MZ8  H122  C12  H121  106.37  3.000
 MZ8  H122  C12  C13   107.38  3.000
 MZ8  H121  C12  C13   110.22  3.000
 MZ8  H122  C12  N11   108.42  3.000
 MZ8  H121  C12  N11   110.26  3.000
 MZ8  C13   C12  N11   113.86  3.000
 MZ8  H13   C13  C15   108.59  3.000
 MZ8  H13   C13  C14   107.32  3.000
 MZ8  C15   C13  C14   111.19  3.000
 MZ8  H13   C13  C12   109.33  3.000
 MZ8  C15   C13  C12   112.04  3.000
 MZ8  C14   C13  C12   108.24  3.000
 MZ8  H143  C14  H142  107.55  3.000
 MZ8  H143  C14  H141  107.76  3.000
 MZ8  H142  C14  H141  107.81  3.000
 MZ8  H143  C14  C13   111.74  3.000
 MZ8  H142  C14  C13   110.82  3.000
 MZ8  H141  C14  C13   111.00  3.000
 MZ8  H153  C15  H152  107.52  3.000
 MZ8  H153  C15  H151  107.77  3.000
 MZ8  H152  C15  H151  107.52  3.000
 MZ8  H153  C15  C13   110.55  3.000
 MZ8  H152  C15  C13   112.26  3.000
 MZ8  H151  C15  C13   111.02  3.000
 MZ8  H162  C16  H161  105.21  3.000
 MZ8  H162  C16  C17   109.53  3.000
 MZ8  H161  C16  C17   110.43  3.000
 MZ8  H162  C16  N11   110.11  3.000
 MZ8  H161  C16  N11   106.48  3.000
 MZ8  C17   C16  N11   114.62  3.000
 MZ8  H17   C17  C19   106.57  3.000
 MZ8  H17   C17  O18   105.40  3.000
 MZ8  C19   C17  O18   112.12  3.000
 MZ8  H17   C17  C16   108.56  3.000
 MZ8  O18   C17  C16   112.60  3.000
 MZ8  C19   C17  C16   111.18  3.000
 MZ8  HO18  O18  C17   109.62  3.000
 MZ8  H19   C19  N20   107.27  3.000
 MZ8  H19   C19  C32   108.31  3.000
 MZ8  N20   C19  C32   110.36  3.000
 MZ8  H19   C19  C17   107.61  3.000
 MZ8  C32   C19  C17   113.58  3.000
 MZ8  N20   C19  C17   109.46  3.000
 MZ8  H322  C32  H321  106.91  3.000
 MZ8  H322  C32  C38   109.65  3.000
 MZ8  H321  C32  C38   109.50  3.000
 MZ8  H322  C32  C19   109.09  3.000
 MZ8  H321  C32  C19   110.09  3.000
 MZ8  C38   C32  C19   111.49  3.000
 MZ8  C37   C38  C33   118.56  3.000
 MZ8  C33   C38  C32   120.39  3.000
 MZ8  C37   C38  C32   121.01  3.000
 MZ8  H33   C33  C34   119.59  3.000
 MZ8  H33   C33  C38   119.58  3.000
 MZ8  C34   C33  C38   120.83  3.000
 MZ8  H34   C34  C35   120.07  3.000
 MZ8  H34   C34  C33   119.82  3.000
 MZ8  C35   C34  C33   120.12  3.000
 MZ8  H35   C35  C36   120.24  3.000
 MZ8  H35   C35  C34   120.20  3.000
 MZ8  C36   C35  C34   119.56  3.000
 MZ8  H36   C36  C37   119.80  3.000
 MZ8  H36   C36  C35   120.15  3.000
 MZ8  C37   C36  C35   120.05  3.000
 MZ8  H37   C37  C36   119.61  3.000
 MZ8  H37   C37  C38   119.50  3.000
 MZ8  C36   C37  C38   120.89  3.000
 MZ8  HN20  N20  C21   119.15  3.000
 MZ8  HN20  N20  C19   116.72  3.000
 MZ8  C21   N20  C19   124.12  3.000
 MZ8  C22   C21  O22   121.04  3.000
 MZ8  O22   C21  N20   123.58  3.000
 MZ8  C22   C21  N20   115.37  3.000
 MZ8  C27   C22  C23   120.07  3.000
 MZ8  C27   C22  C21   117.72  3.000
 MZ8  C23   C22  C21   122.18  3.000
 MZ8  H23   C23  C24   119.30  3.000
 MZ8  H23   C23  C22   121.28  3.000
 MZ8  C24   C23  C22   119.39  3.000
 MZ8  H24   C24  C25   119.38  3.000
 MZ8  H24   C24  C23   119.76  3.000
 MZ8  C25   C24  C23   120.87  3.000
 MZ8  H25   C25  C26   120.36  3.000
 MZ8  H25   C25  C24   119.95  3.000
 MZ8  C26   C25  C24   119.69  3.000
 MZ8  C27   C26  O27   117.57  3.000
 MZ8  C27   C26  C25   119.76  3.000
 MZ8  O27   C26  C25   122.67  3.000
 MZ8  HO27  O27  C26   110.62  3.000
 MZ8  H27   C27  C26   119.44  3.000
 MZ8  H27   C27  C22   120.35  3.000
 MZ8  C26   C27  C22   120.21  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
 MZ8  CONST_01  S1    C3   C4   C5    180.00   0.0  0
 MZ8  CONST_02  C2    C3   C4   C5      0.00   0.0  0
 MZ8  CONST_03  C2    C7   C6   C5      0.00   0.0  0
 MZ8  CONST_04  C7    C6   C5   C4      0.00   0.0  0
 MZ8  CONST_05  C1    S1   C3   C4    180.00   0.0  0
 MZ8  CONST_06  N1    C2   C3   C4    180.00   0.0  0
 MZ8  CONST_07  C7    C2   C3   C4      0.00   0.0  0
 MZ8  CONST_08  C6    C5   C4   C3      0.00   0.0  0
 MZ8  CONST_09  N1    C1   S1   C3      0.00   0.0  0
 MZ8  CONST_10  C1    N1   C2   C3      0.00   0.0  0
 MZ8  CONST_11  C6    C7   C2   C3      0.00   0.0  0
 MZ8  CONST_12  N1    C2   C3   S1      0.00   0.0  0
 MZ8  CONST_13  C7    C2   C3   S1    180.00   0.0  0
 MZ8  CONST_14  C2    N1   C1   S1      0.00   0.0  0
 MZ8  CONST_15  C2    C3   S1   C1      0.00   0.0  0
 MZ8  CONST_16  C7    C2   N1   C1    180.00   0.0  0
 MZ8  CONST_17  C6    C7   C2   N1    180.00   0.0  0
 MZ8  CONST_18  C35   C36  C37  C38     0.00   0.0  0
 MZ8  CONST_19  C35   C34  C33  C38     0.00   0.0  0
 MZ8  CONST_20  C36   C37  C38  C33     0.00   0.0  0
 MZ8  CONST_21  C36   C35  C34  C33     0.00   0.0  0
 MZ8  CONST_22  C37   C38  C33  C34     0.00   0.0  0
 MZ8  CONST_23  C37   C36  C35  C34     0.00   0.0  0
 MZ8  CONST_24  C25   C24  C23  C22     0.00   0.0  0
 MZ8  CONST_25  C25   C26  C27  C22     0.00   0.0  0
 MZ8  CONST_26  C26   C27  C22  C23     0.00   0.0  0
 MZ8  CONST_27  C26   C25  C24  C23     0.00   0.0  0
 MZ8  CONST_28  C27   C22  C23  C24     0.00   0.0  0
 MZ8  CONST_29  C27   C26  C25  C24     0.00   0.0  0
 MZ8  CONST_30  C3    C4   C5   S8    180.00   0.0  0
 MZ8  CONST_31  C7    C6   C5   S8    180.00   0.0  0
 MZ8  CONST_32  C36   C37  C38  C32   180.00   0.0  0
 MZ8  CONST_33  C34   C33  C38  C32   180.00   0.0  0
 MZ8  CONST_34  C24   C23  C22  C21   180.00   0.0  0
 MZ8  CONST_35  C26   C27  C22  C21   180.00   0.0  0
 MZ8  CONST_36  O27   C26  C27  C22   180.00   0.0  0
 MZ8  CONST_37  O27   C26  C25  C24   180.00   0.0  0
 MZ8  CONST_38  H7    C7   C6   C5    180.00   0.0  0
 MZ8  CONST_39  H6    C6   C5   C4    180.00   0.0  0
 MZ8  CONST_40  H1    C1   S1   C3    180.00   0.0  0
 MZ8  CONST_41  H4    C4   C3   S1      0.00   0.0  0
 MZ8  CONST_42  H36   C36  C37  C38   180.00   0.0  0
 MZ8  CONST_43  H34   C34  C33  C38   180.00   0.0  0
 MZ8  CONST_44  H37   C37  C38  C33   180.00   0.0  0
 MZ8  CONST_45  H35   C35  C34  C33   180.00   0.0  0
 MZ8  CONST_46  H33   C33  C34  C35   180.00   0.0  0
 MZ8  CONST_47  H24   C24  C23  C22   180.00   0.0  0
 MZ8  CONST_48  H27   C27  C22  C23   180.00   0.0  0
 MZ8  CONST_49  H25   C25  C24  C23   180.00   0.0  0
 MZ8  CONST_50  H23   C23  C24  C25   180.00   0.0  0
 MZ8  CONST_51  C22   C21  N20  C19   180.00   0.0  0
 MZ8  CONST_52  HN20  N20  C21  C22     0.00   0.0  0
 MZ8  CONST_53  O22   C21  N20  C19     0.00   0.0  0
 MZ8  Var_01    C4    C5   S8   O9   -139.99  30.0  2
 MZ8  Var_02    C37   C38  C32  C19    98.86  30.0  2
 MZ8  Var_03    C23   C22  C21  N20    32.14  30.0  2
 MZ8  Var_04    C16   N11  S8   C5    122.41  30.0  3
 MZ8  Var_05    C17   C16  N11  S8     77.47  30.0  3
 MZ8  Var_06    C13   C12  N11  S8    134.47  30.0  3
 MZ8  Var_07    C14   C13  C12  N11  -177.77  30.0  3
 MZ8  Var_08    H141  C14  C13  C12    64.86  30.0  3
 MZ8  Var_09    H151  C15  C13  C12   -57.12  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
 MZ8  chir_01  C17  C16  C19  O18  positiv
 MZ8  chir_02  C19  N20  C32  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
 MZ8  plan-1  C32   0.020
 MZ8  plan-1  C38   0.020
 MZ8  plan-1  C33   0.020
 MZ8  plan-1  C34   0.020
 MZ8  plan-1  C35   0.020
 MZ8  plan-1  C36   0.020
 MZ8  plan-1  C37   0.020
 MZ8  plan-1  H33   0.020
 MZ8  plan-1  H34   0.020
 MZ8  plan-1  H35   0.020
 MZ8  plan-1  H36   0.020
 MZ8  plan-1  H37   0.020
 MZ8  plan-2  C21   0.020
 MZ8  plan-2  C22   0.020
 MZ8  plan-2  C23   0.020
 MZ8  plan-2  C24   0.020
 MZ8  plan-2  C25   0.020
 MZ8  plan-2  C26   0.020
 MZ8  plan-2  O27   0.020
 MZ8  plan-2  C27   0.020
 MZ8  plan-2  H23   0.020
 MZ8  plan-2  H24   0.020
 MZ8  plan-2  H25   0.020
 MZ8  plan-2  H27   0.020
 MZ8  plan-3  S8    0.020
 MZ8  plan-3  C5    0.020
 MZ8  plan-3  C4    0.020
 MZ8  plan-3  C3    0.020
 MZ8  plan-3  S1    0.020
 MZ8  plan-3  C1    0.020
 MZ8  plan-3  N1    0.020
 MZ8  plan-3  C2    0.020
 MZ8  plan-3  C7    0.020
 MZ8  plan-3  C6    0.020
 MZ8  plan-3  H4    0.020
 MZ8  plan-3  H1    0.020
 MZ8  plan-3  H7    0.020
 MZ8  plan-3  H6    0.020
 MZ8  plan-4  C19   0.020
 MZ8  plan-4  N20   0.020
 MZ8  plan-4  C21   0.020
 MZ8  plan-4  O22   0.020
 MZ8  plan-4  C22   0.020
 MZ8  plan-4  HN20  0.020

