# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun  9 07:16:21 2020
#   Inital geometry file: a 183 line input string
#   Ligand name: N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}propyl]-4-oxohexanamide
#   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)CCC(=O)CC)[S](=O)(=O)c2ccc(OC)cc2
#
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
 MZ9  MZ9  N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}propyl]-4-oxohexanamide  ligand  77  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_MZ9
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
 MZ9  O22   O  O     0  -0.488   3.4159  -1.4597   0.4731
 MZ9  C21   C  C     0   0.584   3.1177  -0.4864  -0.2006
 MZ9  C22   C  CH2   0  -0.592   4.1309   0.2815  -1.0233
 MZ9  C23   C  CH2   0  -0.549   5.3836  -0.5247  -1.3057
 MZ9  C24   C  C     0   0.407   6.4345   0.2254  -2.0853
 MZ9  O25   O  O     0  -0.411   6.2790   1.3708  -2.4448
 MZ9  C26   C  CH2   0  -0.548   7.6963  -0.5465  -2.3820
 MZ9  C27   C  CH3   0  -0.664   8.7359   0.2229  -3.1761
 MZ9  N20   N  NH1   0  -0.646   1.8648   0.0091  -0.2683
 MZ9  C19   C  CH1   0  -0.071   0.7815  -0.4177   0.5848
 MZ9  C32   C  CH2   0  -0.561   0.5465   0.6162   1.7019
 MZ9  C38   C  CR6   0   0.159   1.7869   0.8438   2.5175
 MZ9  C37   C  CR16  0  -0.310   2.6690   1.8729   2.1997
 MZ9  C36   C  CR16  0  -0.240   3.8440   2.0507   2.9182
 MZ9  C35   C  CR16  0  -0.272   4.1506   1.2018   3.9728
 MZ9  C34   C  CR16  0  -0.242   3.2730   0.1772   4.3045
 MZ9  C33   C  CR16  0  -0.294   2.1030   0.0009   3.5797
 MZ9  C17   C  CH1   0  -0.008  -0.4705  -0.6879  -0.2635
 MZ9  O18   O  OH1   0  -0.652  -0.9887   0.4847  -0.8415
 MZ9  C16   C  CH2   0  -0.336  -1.5031  -1.4791   0.5450
 MZ9  N11   N  N     0  -0.583  -2.7848  -1.6317  -0.1222
 MZ9  C12   C  CH2   0  -0.280  -2.8213  -2.1368  -1.4877
 MZ9  C13   C  CH1   0  -0.244  -2.4423  -3.6143  -1.5923
 MZ9  C14   C  CH3   0  -0.661  -3.3194  -4.4743  -0.6923
 MZ9  C15   C  CH2   0  -0.409  -2.5312  -4.0215  -3.0648
 MZ9  C18   C  CH3   0  -0.667  -1.9801  -5.4071  -3.3700
 MZ9  S8    S  S     0   1.375  -4.1124  -0.9876   0.5945
 MZ9  O10   O  OS    0  -0.650  -5.2733  -1.4047  -0.1759
 MZ9  O9    O  OS    0  -0.654  -4.0528  -1.2989   2.0151
 MZ9  C5    C  CR6   0  -0.221  -3.9459   0.7634   0.4373
 MZ9  C6    C  CR16  0  -0.214  -4.2895   1.3778  -0.7663
 MZ9  C7    C  CR16  0  -0.329  -4.0847   2.7297  -0.9276
 MZ9  C4    C  CR16  0  -0.264  -3.4036   1.5117   1.4713
 MZ9  C3    C  CR16  0  -0.371  -3.1839   2.8731   1.3087
 MZ9  C2    C  CR6   0   0.405  -3.5245   3.4921   0.1059
 MZ9  O19   O  O2    0  -0.457  -3.3559   4.7923  -0.1467
 MZ9  C20   C  CH3   0  -0.443  -2.7996   5.6197   0.8610
 MZ9  H221  H  HCH2  0   0.265   3.6710   0.6221  -1.9535
 MZ9  H222  H  HCH2  0   0.277   4.3828   1.1879  -0.4635
 MZ9  H231  H  HCH2  0   0.274   5.8426  -0.8705  -0.3752
 MZ9  H232  H  HCH2  0   0.274   5.1449  -1.4389  -1.8584
 MZ9  H261  H  HCH2  0   0.265   8.1086  -0.8847  -1.4256
 MZ9  H262  H  HCH2  0   0.264   7.4097  -1.4665  -2.9017
 MZ9  H271  H  HCH3  0   0.235   9.6221  -0.3916  -3.3293
 MZ9  H272  H  HCH3  0   0.228   8.3593   0.5116  -4.1569
 MZ9  H273  H  HCH3  0   0.228   9.0470   1.1290  -2.6571
 MZ9  HN20  H  HNH1  0   0.394   1.7072   0.8284  -0.8350
 MZ9  H19   H  HCH1  0   0.269   1.0854  -1.3635   1.0383
 MZ9  H321  H  HCH2  0   0.249   0.2264   1.5660   1.2631
 MZ9  H322  H  HCH2  0   0.258  -0.2614   0.2772   2.3540
 MZ9  H37   H  HCR6  0   0.244   2.4363   2.5484   1.3845
 MZ9  H36   H  HCR6  0   0.252   4.5188   2.8553   2.6550
 MZ9  H35   H  HCR6  0   0.252   5.0650   1.3391   4.5355
 MZ9  H34   H  HCR6  0   0.252   3.4994  -0.4861   5.1296
 MZ9  H33   H  HCR6  0   0.243   1.4248  -0.8023   3.8452
 MZ9  H17   H  HCH1  0   0.261  -0.1460  -1.3061  -1.1061
 MZ9  HO18  H  HOH1  0   0.450  -1.4240   1.0164  -0.1671
 MZ9  H161  H  HCH2  0   0.275  -1.0811  -2.4635   0.7689
 MZ9  H162  H  HCH2  0   0.267  -1.6676  -1.0152   1.5187
 MZ9  H121  H  HCH2  0   0.265  -3.8275  -2.0025  -1.8809
 MZ9  H122  H  HCH2  0   0.253  -2.1634  -1.5347  -2.1197
 MZ9  H13   H  HCH1  0   0.220  -1.3967  -3.7341  -1.2793
 MZ9  H141  H  HCH3  0   0.234  -3.0726  -5.5319  -0.7852
 MZ9  H142  H  HCH3  0   0.232  -3.1988  -4.2081   0.3582
 MZ9  H143  H  HCH3  0   0.216  -4.3756  -4.3547  -0.9459
 MZ9  H151  H  HCH2  0   0.214  -3.5760  -3.9602  -3.3882
 MZ9  H152  H  HCH2  0   0.222  -1.9852  -3.2876  -3.6658
 MZ9  H181  H  HCH3  0   0.218  -0.9340  -5.4898  -3.0693
 MZ9  H182  H  HCH3  0   0.222  -2.5344  -6.1941  -2.8582
 MZ9  H183  H  HCH3  0   0.230  -2.0313  -5.6170  -4.4389
 MZ9  H6    H  HCR6  0   0.285  -4.7194   0.8093  -1.5803
 MZ9  H7    H  HCR6  0   0.282  -4.3573   3.2122  -1.8573
 MZ9  H4    H  HCR6  0   0.294  -3.1478   1.0524   2.4168
 MZ9  H3    H  HCR6  0   0.298  -2.7548   3.4256   2.1325
 MZ9  H201  H  HCH3  0   0.267  -2.7570   6.6222   0.4444
 MZ9  H202  H  HCH3  0   0.237  -3.4204   5.6349   1.7596
 MZ9  H203  H  HCH3  0   0.236  -1.7889   5.3049   1.1297

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
 MZ9  O22  C21   double    1.221  0.020  1.221
 MZ9  C21  C22   single    1.514  0.020  1.514
 MZ9  C21  N20   single    1.349  0.020  1.349
 MZ9  C22  C23   single    1.516  0.020  1.516
 MZ9  C22  H221  single    0.970  0.020  1.090
 MZ9  C22  H222  single    0.970  0.020  1.090
 MZ9  C23  C24   single    1.508  0.020  1.508
 MZ9  C23  H231  single    0.970  0.020  1.090
 MZ9  C23  H232  single    0.970  0.020  1.090
 MZ9  C24  C26   single    1.509  0.020  1.509
 MZ9  C24  O25   double    1.211  0.020  1.211
 MZ9  C26  C27   single    1.518  0.020  1.518
 MZ9  C26  H261  single    0.970  0.020  1.090
 MZ9  C26  H262  single    0.970  0.020  1.090
 MZ9  C27  H271  single    0.970  0.020  1.090
 MZ9  C27  H272  single    0.970  0.020  1.090
 MZ9  C27  H273  single    0.970  0.020  1.090
 MZ9  N20  C19   single    1.443  0.020  1.443
 MZ9  N20  HN20  single    0.860  0.020  1.020
 MZ9  C19  C32   single    1.540  0.020  1.540
 MZ9  C19  C17   single    1.536  0.020  1.536
 MZ9  C19  H19   single    0.970  0.020  1.090
 MZ9  C32  C38   single    1.502  0.020  1.502
 MZ9  C32  H321  single    0.970  0.020  1.090
 MZ9  C32  H322  single    0.970  0.020  1.090
 MZ9  C38  C37   aromatic  1.392  0.020  1.392
 MZ9  C38  C33   aromatic  1.392  0.020  1.392
 MZ9  C37  C36   aromatic  1.389  0.020  1.389
 MZ9  C37  H37   single    0.930  0.020  1.080
 MZ9  C36  C35   aromatic  1.388  0.020  1.388
 MZ9  C36  H36   single    0.930  0.020  1.080
 MZ9  C35  C34   aromatic  1.389  0.020  1.389
 MZ9  C35  H35   single    0.930  0.020  1.080
 MZ9  C34  C33   aromatic  1.387  0.020  1.387
 MZ9  C34  H34   single    0.930  0.020  1.080
 MZ9  C33  H33   single    0.930  0.020  1.080
 MZ9  C17  C16   single    1.532  0.020  1.532
 MZ9  C17  O18   single    1.406  0.020  1.406
 MZ9  C17  H17   single    0.970  0.020  1.090
 MZ9  O18  HO18  single    0.850  0.020  0.980
 MZ9  C16  N11   single    1.453  0.020  1.453
 MZ9  C16  H161  single    0.970  0.020  1.090
 MZ9  C16  H162  single    0.970  0.020  1.090
 MZ9  N11  S8    single    1.640  0.020  1.640
 MZ9  N11  C12   single    1.456  0.020  1.456
 MZ9  C12  C13   single    1.529  0.020  1.529
 MZ9  C12  H121  single    0.970  0.020  1.090
 MZ9  C12  H122  single    0.970  0.020  1.090
 MZ9  C13  C14   single    1.523  0.020  1.523
 MZ9  C13  C15   single    1.530  0.020  1.530
 MZ9  C13  H13   single    0.970  0.020  1.090
 MZ9  C14  H141  single    0.970  0.020  1.090
 MZ9  C14  H142  single    0.970  0.020  1.090
 MZ9  C14  H143  single    0.970  0.020  1.090
 MZ9  C15  C18   single    1.522  0.020  1.522
 MZ9  C15  H151  single    0.970  0.020  1.090
 MZ9  C15  H152  single    0.970  0.020  1.090
 MZ9  C18  H181  single    0.970  0.020  1.090
 MZ9  C18  H182  single    0.970  0.020  1.090
 MZ9  C18  H183  single    0.970  0.020  1.090
 MZ9  S8   O9    double    1.455  0.020  1.455
 MZ9  S8   O10   double    1.454  0.020  1.454
 MZ9  S8   C5    single    1.766  0.020  1.766
 MZ9  C5   C6    aromatic  1.394  0.020  1.394
 MZ9  C5   C4    aromatic  1.387  0.020  1.387
 MZ9  C6   C7    aromatic  1.377  0.020  1.377
 MZ9  C6   H6    single    0.930  0.020  1.080
 MZ9  C7   C2    aromatic  1.401  0.020  1.401
 MZ9  C7   H7    single    0.930  0.020  1.080
 MZ9  C4   C3    aromatic  1.389  0.020  1.389
 MZ9  C4   H4    single    0.930  0.020  1.080
 MZ9  C3   C2    aromatic  1.395  0.020  1.395
 MZ9  C3   H3    single    0.930  0.020  1.080
 MZ9  C2   O19   single    1.335  0.020  1.335
 MZ9  O19  C20   single    1.418  0.020  1.418
 MZ9  C20  H201  single    0.970  0.020  1.090
 MZ9  C20  H202  single    0.970  0.020  1.090
 MZ9  C20  H203  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
 MZ9  N20   C21  C22   114.07  3.000
 MZ9  N20   C21  O22   123.19  3.000
 MZ9  C22   C21  O22   122.73  3.000
 MZ9  H222  C22  H221  105.92  3.000
 MZ9  H222  C22  C23   110.20  3.000
 MZ9  H221  C22  C23   110.80  3.000
 MZ9  H222  C22  C21   107.22  3.000
 MZ9  H221  C22  C21   109.82  3.000
 MZ9  C23   C22  C21   112.61  3.000
 MZ9  H232  C23  H231  104.89  3.000
 MZ9  H232  C23  C24   107.84  3.000
 MZ9  H231  C23  C24   107.74  3.000
 MZ9  H232  C23  C22   110.97  3.000
 MZ9  H231  C23  C22   110.88  3.000
 MZ9  C24   C23  C22   114.05  3.000
 MZ9  C26   C24  O25   122.22  3.000
 MZ9  O25   C24  C23   122.32  3.000
 MZ9  C26   C24  C23   115.47  3.000
 MZ9  H262  C26  H261  104.69  3.000
 MZ9  H262  C26  C27   110.92  3.000
 MZ9  H261  C26  C27   110.84  3.000
 MZ9  H262  C26  C24   107.71  3.000
 MZ9  H261  C26  C24   107.52  3.000
 MZ9  C27   C26  C24   114.61  3.000
 MZ9  H273  C27  H272  107.89  3.000
 MZ9  H273  C27  H271  107.69  3.000
 MZ9  H272  C27  H271  107.70  3.000
 MZ9  H273  C27  C26   111.59  3.000
 MZ9  H272  C27  C26   111.62  3.000
 MZ9  H271  C27  C26   110.17  3.000
 MZ9  HN20  N20  C19   117.06  3.000
 MZ9  HN20  N20  C21   118.14  3.000
 MZ9  C19   N20  C21   123.97  3.000
 MZ9  H19   C19  C17   107.69  3.000
 MZ9  H19   C19  C32   108.82  3.000
 MZ9  C17   C19  C32   113.22  3.000
 MZ9  H19   C19  N20   107.01  3.000
 MZ9  C17   C19  N20   109.71  3.000
 MZ9  C32   C19  N20   110.16  3.000
 MZ9  H322  C32  H321  107.01  3.000
 MZ9  H322  C32  C38   109.50  3.000
 MZ9  H321  C32  C38   109.14  3.000
 MZ9  H322  C32  C19   109.73  3.000
 MZ9  H321  C32  C19   109.66  3.000
 MZ9  C38   C32  C19   111.69  3.000
 MZ9  C33   C38  C37   118.54  3.000
 MZ9  C33   C38  C32   120.67  3.000
 MZ9  C37   C38  C32   120.75  3.000
 MZ9  H37   C37  C36   119.40  3.000
 MZ9  H37   C37  C38   119.76  3.000
 MZ9  C36   C37  C38   120.84  3.000
 MZ9  H36   C36  C35   120.10  3.000
 MZ9  H36   C36  C37   119.79  3.000
 MZ9  C35   C36  C37   120.11  3.000
 MZ9  H35   C35  C34   120.21  3.000
 MZ9  H35   C35  C36   120.26  3.000
 MZ9  C34   C35  C36   119.53  3.000
 MZ9  H34   C34  C33   119.78  3.000
 MZ9  H34   C34  C35   120.11  3.000
 MZ9  C33   C34  C35   120.11  3.000
 MZ9  H33   C33  C34   119.58  3.000
 MZ9  H33   C33  C38   119.55  3.000
 MZ9  C34   C33  C38   120.86  3.000
 MZ9  H17   C17  C16   108.33  3.000
 MZ9  H17   C17  O18   105.30  3.000
 MZ9  C16   C17  O18   113.53  3.000
 MZ9  H17   C17  C19   106.43  3.000
 MZ9  O18   C17  C19   112.37  3.000
 MZ9  C16   C17  C19   110.41  3.000
 MZ9  HO18  O18  C17   109.82  3.000
 MZ9  H162  C16  H161  104.96  3.000
 MZ9  H162  C16  N11   108.75  3.000
 MZ9  H161  C16  N11   109.85  3.000
 MZ9  H162  C16  C17   110.68  3.000
 MZ9  H161  C16  C17   108.23  3.000
 MZ9  N11   C16  C17   113.98  3.000
 MZ9  S8    N11  C12   121.70  3.000
 MZ9  C12   N11  C16   119.28  3.000
 MZ9  S8    N11  C16   118.17  3.000
 MZ9  H122  C12  H121  106.23  3.000
 MZ9  H122  C12  C13   110.09  3.000
 MZ9  H121  C12  C13   108.88  3.000
 MZ9  H122  C12  N11   109.63  3.000
 MZ9  H121  C12  N11   108.61  3.000
 MZ9  C13   C12  N11   113.15  3.000
 MZ9  H13   C13  C15   107.49  3.000
 MZ9  H13   C13  C14   108.57  3.000
 MZ9  C15   C13  C14   112.64  3.000
 MZ9  H13   C13  C12   108.78  3.000
 MZ9  C15   C13  C12   107.97  3.000
 MZ9  C14   C13  C12   111.25  3.000
 MZ9  H143  C14  H142  107.68  3.000
 MZ9  H143  C14  H141  107.78  3.000
 MZ9  H142  C14  H141  107.09  3.000
 MZ9  H143  C14  C13   110.96  3.000
 MZ9  H142  C14  C13   111.58  3.000
 MZ9  H141  C14  C13   111.54  3.000
 MZ9  H152  C15  H151  106.03  3.000
 MZ9  H152  C15  C18   108.64  3.000
 MZ9  H151  C15  C18   109.69  3.000
 MZ9  H152  C15  C13   108.73  3.000
 MZ9  H151  C15  C13   108.94  3.000
 MZ9  C18   C15  C13   114.46  3.000
 MZ9  H183  C18  H182  107.29  3.000
 MZ9  H183  C18  H181  107.48  3.000
 MZ9  H182  C18  H181  107.66  3.000
 MZ9  H183  C18  C15   110.78  3.000
 MZ9  H182  C18  C15   112.27  3.000
 MZ9  H181  C18  C15   111.14  3.000
 MZ9  C5    S8   O9    107.17  3.000
 MZ9  C5    S8   O10   108.21  3.000
 MZ9  O9    S8   O10   119.23  3.000
 MZ9  C5    S8   N11   105.91  3.000
 MZ9  O10   S8   N11   107.57  3.000
 MZ9  O9    S8   N11   108.02  3.000
 MZ9  C4    C5   C6    120.15  3.000
 MZ9  C4    C5   S8    120.36  3.000
 MZ9  C6    C5   S8    119.38  3.000
 MZ9  H6    C6   C7    119.14  3.000
 MZ9  H6    C6   C5    121.05  3.000
 MZ9  C7    C6   C5    119.81  3.000
 MZ9  H7    C7   C2    119.46  3.000
 MZ9  H7    C7   C6    120.06  3.000
 MZ9  C2    C7   C6    120.49  3.000
 MZ9  H4    C4   C3    118.76  3.000
 MZ9  H4    C4   C5    121.00  3.000
 MZ9  C3    C4   C5    120.24  3.000
 MZ9  H3    C3   C2    121.83  3.000
 MZ9  H3    C3   C4    118.35  3.000
 MZ9  C2    C3   C4    119.82  3.000
 MZ9  O19   C2   C3    124.36  3.000
 MZ9  O19   C2   C7    116.15  3.000
 MZ9  C3    C2   C7    119.49  3.000
 MZ9  C20   O19  C2    118.91  3.000
 MZ9  H203  C20  H202  109.12  3.000
 MZ9  H203  C20  H201  108.91  3.000
 MZ9  H202  C20  H201  108.96  3.000
 MZ9  H203  C20  O19   111.70  3.000
 MZ9  H202  C20  O19   111.71  3.000
 MZ9  H201  C20  O19   106.34  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
 MZ9  CONST_01  C35   C36  C37  C38     0.00   0.0  0
 MZ9  CONST_02  C35   C34  C33  C38     0.00   0.0  0
 MZ9  CONST_03  C34   C33  C38  C37     0.00   0.0  0
 MZ9  CONST_04  C34   C35  C36  C37     0.00   0.0  0
 MZ9  CONST_05  C33   C38  C37  C36     0.00   0.0  0
 MZ9  CONST_06  C33   C34  C35  C36     0.00   0.0  0
 MZ9  CONST_07  C2    C7   C6   C5      0.00   0.0  0
 MZ9  CONST_08  C2    C3   C4   C5      0.00   0.0  0
 MZ9  CONST_09  C3    C4   C5   C6      0.00   0.0  0
 MZ9  CONST_10  C3    C2   C7   C6      0.00   0.0  0
 MZ9  CONST_11  C4    C5   C6   C7      0.00   0.0  0
 MZ9  CONST_12  C4    C3   C2   C7      0.00   0.0  0
 MZ9  CONST_13  C36   C37  C38  C32   180.00   0.0  0
 MZ9  CONST_14  C34   C33  C38  C32   180.00   0.0  0
 MZ9  CONST_15  C7    C6   C5   S8    180.00   0.0  0
 MZ9  CONST_16  C3    C4   C5   S8    180.00   0.0  0
 MZ9  CONST_17  O19   C2   C7   C6    180.00   0.0  0
 MZ9  CONST_18  O19   C2   C3   C4    180.00   0.0  0
 MZ9  CONST_19  H36   C36  C37  C38   180.00   0.0  0
 MZ9  CONST_20  H34   C34  C33  C38   180.00   0.0  0
 MZ9  CONST_21  H33   C33  C38  C37   180.00   0.0  0
 MZ9  CONST_22  H35   C35  C36  C37   180.00   0.0  0
 MZ9  CONST_23  H37   C37  C36  C35   180.00   0.0  0
 MZ9  CONST_24  H7    C7   C6   C5    180.00   0.0  0
 MZ9  CONST_25  H3    C3   C4   C5    180.00   0.0  0
 MZ9  CONST_26  H4    C4   C5   C6    180.00   0.0  0
 MZ9  CONST_27  H6    C6   C5   C4    180.00   0.0  0
 MZ9  CONST_28  C19   N20  C21  O22     0.00   0.0  0
 MZ9  CONST_29  C19   N20  C21  C22   180.00   0.0  0
 MZ9  CONST_30  HN20  N20  C21  O22   180.00   0.0  0
 MZ9  Var_01    C37   C38  C32  C19    93.23  30.0  2
 MZ9  Var_02    C6    C5   S8   N11    80.44  30.0  2
 MZ9  Var_03    C5    S8   N11  C16    71.02  30.0  3
 MZ9  Var_04    H201  C20  O19  C2   -179.89  30.0  3
 MZ9  Var_05    C23   C22  C21  O22    19.77  30.0  3
 MZ9  Var_06    C24   C23  C22  C21  -178.10  30.0  3
 MZ9  Var_07    C26   C24  C23  C22   179.89  30.0  3
 MZ9  Var_08    C27   C26  C24  C23   179.56  30.0  3
 MZ9  Var_09    S8    N11  C16  C17  -118.27  30.0  3
 MZ9  Var_10    C13   C12  N11  C16    69.72  30.0  3
 MZ9  Var_11    H271  C27  C26  C24   178.72  30.0  3
 MZ9  Var_12    H181  C18  C15  C13   -58.00  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
 MZ9  chir_01  C19  N20  C32  C17  negativ
 MZ9  chir_02  C17  O18  C19  C16  negativ
 MZ9  chir_03  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
 MZ9  plan-1  C32   0.020
 MZ9  plan-1  C38   0.020
 MZ9  plan-1  C37   0.020
 MZ9  plan-1  C36   0.020
 MZ9  plan-1  C35   0.020
 MZ9  plan-1  C34   0.020
 MZ9  plan-1  C33   0.020
 MZ9  plan-1  H37   0.020
 MZ9  plan-1  H36   0.020
 MZ9  plan-1  H35   0.020
 MZ9  plan-1  H34   0.020
 MZ9  plan-1  H33   0.020
 MZ9  plan-2  S8    0.020
 MZ9  plan-2  C5    0.020
 MZ9  plan-2  C6    0.020
 MZ9  plan-2  C7    0.020
 MZ9  plan-2  C4    0.020
 MZ9  plan-2  C3    0.020
 MZ9  plan-2  C2    0.020
 MZ9  plan-2  O19   0.020
 MZ9  plan-2  H6    0.020
 MZ9  plan-2  H7    0.020
 MZ9  plan-2  H4    0.020
 MZ9  plan-2  H3    0.020
 MZ9  plan-3  O22   0.020
 MZ9  plan-3  C21   0.020
 MZ9  plan-3  C22   0.020
 MZ9  plan-3  N20   0.020
 MZ9  plan-3  C19   0.020
 MZ9  plan-3  HN20  0.020
 MZ9  plan-4  C23   0.020
 MZ9  plan-4  C24   0.020
 MZ9  plan-4  O25   0.020
 MZ9  plan-4  C26   0.020

