# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun  9 07:54:10 2020
#   Inital geometry file: a 175 line input string
#   Ligand name: N-[(1S,2R)-3-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]-3-hydroxybenzamide
#   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)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
 MZ6  MZ6  N-[(1S,2R)-3-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]-3-hydroxybenzamide  ligand  72  39  .  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_MZ6
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
 MZ6  O22   O  O     0  -0.480   3.8502  -1.4902  -0.5549
 MZ6  C21   C  C     0   0.540   3.4025  -0.3615  -0.6916
 MZ6  C22   C  CR6   0  -0.021   4.2068   0.7151  -1.3522
 MZ6  C27   C  CR16  0  -0.365   5.1293   0.3334  -2.3187
 MZ6  C26   C  CR6   0   0.374   5.9126   1.2909  -2.9551
 MZ6  O27   O  OH1   0  -0.630   6.7753   0.8655  -3.8972
 MZ6  C25   C  CR16  0  -0.378   5.7876   2.6329  -2.6014
 MZ6  C24   C  CR16  0  -0.231   4.8795   3.0034  -1.6221
 MZ6  C23   C  CR16  0  -0.322   4.0830   2.0565  -0.9959
 MZ6  N20   N  NH1   0  -0.647   2.1715   0.0057  -0.2937
 MZ6  C19   C  CH1   0  -0.081   1.2710  -0.8339   0.4614
 MZ6  C32   C  CH2   0  -0.563   1.1704  -0.3199   1.9092
 MZ6  C38   C  CR6   0   0.162   2.5091  -0.3351   2.5897
 MZ6  C37   C  CR16  0  -0.312   3.3055   0.8053   2.6302
 MZ6  C36   C  CR16  0  -0.241   4.5632   0.7749   3.2183
 MZ6  C35   C  CR16  0  -0.272   5.0403  -0.4013   3.7801
 MZ6  C34   C  CR16  0  -0.241   4.2513  -1.5446   3.7501
 MZ6  C33   C  CR16  0  -0.296   2.9975  -1.5096   3.1571
 MZ6  C17   C  CH1   0  -0.005  -0.0786  -0.8942  -0.2696
 MZ6  O18   O  OH1   0  -0.649  -0.6777   0.3735  -0.3805
 MZ6  C16   C  CH2   0  -0.334  -1.0022  -1.9434   0.3521
 MZ6  N11   N  N     0  -0.584  -2.3210  -1.9883  -0.2613
 MZ6  C12   C  CH2   0  -0.282  -2.4207  -2.1235  -1.7087
 MZ6  C13   C  CH1   0  -0.248  -1.9022  -3.4727  -2.2081
 MZ6  C15   C  CH2   0  -0.410  -1.9966  -3.4931  -3.7348
 MZ6  C18   C  CH3   0  -0.667  -1.3504  -4.7103  -4.3819
 MZ6  C14   C  CH3   0  -0.662  -2.6583  -4.6229  -1.5564
 MZ6  S8    S  S     0   1.377  -3.6287  -1.6777   0.6715
 MZ6  O10   O  OS    0  -0.645  -4.8165  -1.9377  -0.1246
 MZ6  O9    O  OS    0  -0.647  -3.4569  -2.3615   1.9434
 MZ6  C5    C  CR6   0  -0.189  -3.5633   0.0647   1.0093
 MZ6  C6    C  CR16  0  -0.289  -2.9543   0.5148   2.1884
 MZ6  C7    C  CR16  0  -0.287  -2.7967   1.8674   2.4132
 MZ6  C2    C  CR56  0   0.354  -3.2608   2.7717   1.4578
 MZ6  C3    C  CR56  0  -0.231  -3.8839   2.2929   0.2916
 MZ6  C4    C  CR16  0  -0.248  -4.0439   0.9369   0.0496
 MZ6  N1    N  N     0  -0.372  -3.1738   4.1385   1.5467
 MZ6  C1    C  CR15  0  -0.206  -3.6980   4.6913   0.5121
 MZ6  S1    S  S2    0   0.248  -4.3582   3.6316  -0.6909
 MZ6  H27   H  HCR6  0   0.266   5.2366  -0.7092  -2.5901
 MZ6  HO27  H  HOH1  0   0.476   7.2631   1.6087  -4.2689
 MZ6  H25   H  HCR6  0   0.278   6.4019   3.3853  -3.0830
 MZ6  H24   H  HCR6  0   0.267   4.7989   4.0448  -1.3400
 MZ6  H23   H  HCR6  0   0.257   3.4026   2.3704  -0.2151
 MZ6  HN20  H  HNH1  0   0.400   1.8381   0.9291  -0.5248
 MZ6  H19   H  HCH1  0   0.275   1.6909  -1.8410   0.4749
 MZ6  H321  H  HCH2  0   0.250   0.7729   0.6990   1.9107
 MZ6  H322  H  HCH2  0   0.265   0.4706  -0.9390   2.4755
 MZ6  H37   H  HCR6  0   0.247   2.9372   1.7306   2.2028
 MZ6  H36   H  HCR6  0   0.252   5.1686   1.6722   3.2413
 MZ6  H35   H  HCR6  0   0.252   6.0182  -0.4262   4.2439
 MZ6  H34   H  HCR6  0   0.252   4.6127  -2.4648   4.1913
 MZ6  H33   H  HCR6  0   0.244   2.3883  -2.4065   3.1376
 MZ6  H17   H  HCH1  0   0.264   0.1471  -1.1971  -1.2962
 MZ6  HO18  H  HOH1  0   0.447  -0.9725   0.6727   0.4861
 MZ6  H161  H  HCH2  0   0.276  -0.5253  -2.9245   0.2697
 MZ6  H162  H  HCH2  0   0.269  -1.1179  -1.7686   1.4219
 MZ6  H121  H  HCH2  0   0.269  -3.4639  -2.0182  -2.0023
 MZ6  H122  H  HCH2  0   0.254  -1.8816  -1.3053  -2.1934
 MZ6  H13   H  HCH1  0   0.222  -0.8407  -3.5617  -1.9430
 MZ6  H151  H  HCH2  0   0.214  -3.0499  -3.4350  -4.0301
 MZ6  H152  H  HCH2  0   0.224  -1.5212  -2.5898  -4.1298
 MZ6  H181  H  HCH3  0   0.218  -0.2969  -4.7890  -4.1072
 MZ6  H182  H  HCH3  0   0.223  -1.8393  -5.6399  -4.0884
 MZ6  H183  H  HCH3  0   0.231  -1.4032  -4.6457  -5.4691
 MZ6  H141  H  HCH3  0   0.231  -2.5589  -4.6030  -0.4702
 MZ6  H142  H  HCH3  0   0.217  -3.7240  -4.5723  -1.7922
 MZ6  H143  H  HCH3  0   0.236  -2.2864  -5.5892  -1.8957
 MZ6  H6    H  HCR6  0   0.296  -2.6145  -0.1900   2.9349
 MZ6  H7    H  HCR6  0   0.288  -2.3295   2.2264   3.3201
 MZ6  H4    H  HCR6  0   0.301  -4.5191   0.5849  -0.8560
 MZ6  H1    H  HCR5  0   0.316  -3.7423   5.7619   0.3629

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
 MZ6  O22  C21   double    1.222  0.020  1.222
 MZ6  C21  C22   single    1.497  0.020  1.497
 MZ6  C21  N20   single    1.345  0.020  1.345
 MZ6  C22  C23   aromatic  1.393  0.020  1.393
 MZ6  C22  C27   aromatic  1.390  0.020  1.390
 MZ6  C27  C26   aromatic  1.391  0.020  1.391
 MZ6  C27  H27   single    0.930  0.020  1.080
 MZ6  C26  C25   aromatic  1.393  0.020  1.393
 MZ6  C26  O27   single    1.346  0.020  1.346
 MZ6  O27  HO27  single    0.850  0.020  0.980
 MZ6  C25  C24   aromatic  1.386  0.020  1.386
 MZ6  C25  H25   single    0.930  0.020  1.080
 MZ6  C24  C23   aromatic  1.387  0.020  1.387
 MZ6  C24  H24   single    0.930  0.020  1.080
 MZ6  C23  H23   single    0.930  0.020  1.080
 MZ6  N20  C19   single    1.444  0.020  1.444
 MZ6  N20  HN20  single    0.860  0.020  1.020
 MZ6  C19  C32   single    1.540  0.020  1.540
 MZ6  C19  C17   single    1.536  0.020  1.536
 MZ6  C19  H19   single    0.970  0.020  1.090
 MZ6  C32  C38   single    1.502  0.020  1.502
 MZ6  C32  H321  single    0.970  0.020  1.090
 MZ6  C32  H322  single    0.970  0.020  1.090
 MZ6  C38  C37   aromatic  1.392  0.020  1.392
 MZ6  C38  C33   aromatic  1.393  0.020  1.393
 MZ6  C37  C36   aromatic  1.389  0.020  1.389
 MZ6  C37  H37   single    0.930  0.020  1.080
 MZ6  C36  C35   aromatic  1.388  0.020  1.388
 MZ6  C36  H36   single    0.930  0.020  1.080
 MZ6  C35  C34   aromatic  1.390  0.020  1.390
 MZ6  C35  H35   single    0.930  0.020  1.080
 MZ6  C34  C33   aromatic  1.387  0.020  1.387
 MZ6  C34  H34   single    0.930  0.020  1.080
 MZ6  C33  H33   single    0.930  0.020  1.080
 MZ6  C17  C16   single    1.530  0.020  1.530
 MZ6  C17  O18   single    1.407  0.020  1.407
 MZ6  C17  H17   single    0.970  0.020  1.090
 MZ6  O18  HO18  single    0.850  0.020  0.980
 MZ6  C16  N11   single    1.455  0.020  1.455
 MZ6  C16  H161  single    0.970  0.020  1.090
 MZ6  C16  H162  single    0.970  0.020  1.090
 MZ6  N11  S8    single    1.636  0.020  1.636
 MZ6  N11  C12   single    1.457  0.020  1.457
 MZ6  C12  C13   single    1.529  0.020  1.529
 MZ6  C12  H121  single    0.970  0.020  1.090
 MZ6  C12  H122  single    0.970  0.020  1.090
 MZ6  C13  C14   single    1.523  0.020  1.523
 MZ6  C13  C15   single    1.530  0.020  1.530
 MZ6  C13  H13   single    0.970  0.020  1.090
 MZ6  C15  C18   single    1.522  0.020  1.522
 MZ6  C15  H151  single    0.970  0.020  1.090
 MZ6  C15  H152  single    0.970  0.020  1.090
 MZ6  C18  H181  single    0.970  0.020  1.090
 MZ6  C18  H182  single    0.970  0.020  1.090
 MZ6  C18  H183  single    0.970  0.020  1.090
 MZ6  C14  H141  single    0.970  0.020  1.090
 MZ6  C14  H142  single    0.970  0.020  1.090
 MZ6  C14  H143  single    0.970  0.020  1.090
 MZ6  S8   O9    double    1.454  0.020  1.454
 MZ6  S8   O10   double    1.453  0.020  1.453
 MZ6  S8   C5    single    1.776  0.020  1.776
 MZ6  C5   C4    aromatic  1.383  0.020  1.383
 MZ6  C5   C6    aromatic  1.401  0.020  1.401
 MZ6  C6   C7    aromatic  1.380  0.020  1.380
 MZ6  C6   H6    single    0.930  0.020  1.080
 MZ6  C7   C2    aromatic  1.395  0.020  1.395
 MZ6  C7   H7    single    0.930  0.020  1.080
 MZ6  C2   C3    aromatic  1.406  0.020  1.406
 MZ6  C2   N1    aromatic  1.372  0.020  1.372
 MZ6  C3   C4    aromatic  1.387  0.020  1.387
 MZ6  C3   S1    aromatic  1.727  0.020  1.727
 MZ6  C4   H4    single    0.930  0.020  1.080
 MZ6  N1   C1    aromatic  1.285  0.020  1.285
 MZ6  C1   S1    aromatic  1.734  0.020  1.734
 MZ6  C1   H1    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
 MZ6  N20   C21  C22   115.20  3.000
 MZ6  N20   C21  O22   123.68  3.000
 MZ6  C22   C21  O22   121.11  3.000
 MZ6  C23   C22  C27   120.08  3.000
 MZ6  C27   C22  C21   117.77  3.000
 MZ6  C23   C22  C21   122.11  3.000
 MZ6  H27   C27  C26   119.50  3.000
 MZ6  H27   C27  C22   120.30  3.000
 MZ6  C26   C27  C22   120.19  3.000
 MZ6  C25   C26  O27   122.64  3.000
 MZ6  O27   C26  C27   117.60  3.000
 MZ6  C25   C26  C27   119.76  3.000
 MZ6  HO27  O27  C26   110.52  3.000
 MZ6  H25   C25  C24   119.97  3.000
 MZ6  H25   C25  C26   120.32  3.000
 MZ6  C24   C25  C26   119.70  3.000
 MZ6  H24   C24  C23   119.79  3.000
 MZ6  H24   C24  C25   119.36  3.000
 MZ6  C23   C24  C25   120.86  3.000
 MZ6  H23   C23  C24   119.26  3.000
 MZ6  H23   C23  C22   121.30  3.000
 MZ6  C24   C23  C22   119.40  3.000
 MZ6  HN20  N20  C19   116.48  3.000
 MZ6  HN20  N20  C21   119.00  3.000
 MZ6  C19   N20  C21   124.52  3.000
 MZ6  H19   C19  C17   107.92  3.000
 MZ6  H19   C19  C32   108.76  3.000
 MZ6  C17   C19  C32   113.78  3.000
 MZ6  H19   C19  N20   107.64  3.000
 MZ6  C17   C19  N20   108.77  3.000
 MZ6  C32   C19  N20   109.78  3.000
 MZ6  H322  C32  H321  107.12  3.000
 MZ6  H322  C32  C38   109.29  3.000
 MZ6  H321  C32  C38   109.44  3.000
 MZ6  H322  C32  C19   109.88  3.000
 MZ6  H321  C32  C19   109.64  3.000
 MZ6  C38   C32  C19   111.37  3.000
 MZ6  C33   C38  C37   118.58  3.000
 MZ6  C33   C38  C32   120.38  3.000
 MZ6  C37   C38  C32   121.00  3.000
 MZ6  H37   C37  C36   119.57  3.000
 MZ6  H37   C37  C38   119.58  3.000
 MZ6  C36   C37  C38   120.85  3.000
 MZ6  H36   C36  C35   120.10  3.000
 MZ6  H36   C36  C37   119.82  3.000
 MZ6  C35   C36  C37   120.08  3.000
 MZ6  H35   C35  C34   120.22  3.000
 MZ6  H35   C35  C36   120.22  3.000
 MZ6  C34   C35  C36   119.56  3.000
 MZ6  H34   C34  C33   119.82  3.000
 MZ6  H34   C34  C35   120.07  3.000
 MZ6  C33   C34  C35   120.11  3.000
 MZ6  H33   C33  C34   119.64  3.000
 MZ6  H33   C33  C38   119.54  3.000
 MZ6  C34   C33  C38   120.82  3.000
 MZ6  H17   C17  C16   108.43  3.000
 MZ6  H17   C17  O18   105.27  3.000
 MZ6  C16   C17  O18   113.14  3.000
 MZ6  H17   C17  C19   106.04  3.000
 MZ6  O18   C17  C19   112.11  3.000
 MZ6  C16   C17  C19   111.34  3.000
 MZ6  HO18  O18  C17   109.84  3.000
 MZ6  H162  C16  H161  105.31  3.000
 MZ6  H162  C16  N11   108.81  3.000
 MZ6  H161  C16  N11   109.61  3.000
 MZ6  H162  C16  C17   110.66  3.000
 MZ6  H161  C16  C17   108.74  3.000
 MZ6  N11   C16  C17   113.39  3.000
 MZ6  S8    N11  C12   121.95  3.000
 MZ6  C12   N11  C16   118.92  3.000
 MZ6  S8    N11  C16   118.57  3.000
 MZ6  H122  C12  H121  106.30  3.000
 MZ6  H122  C12  C13   110.38  3.000
 MZ6  H121  C12  C13   108.79  3.000
 MZ6  H122  C12  N11   109.71  3.000
 MZ6  H121  C12  N11   108.93  3.000
 MZ6  C13   C12  N11   112.52  3.000
 MZ6  H13   C13  C14   108.39  3.000
 MZ6  H13   C13  C15   107.43  3.000
 MZ6  C14   C13  C15   112.73  3.000
 MZ6  H13   C13  C12   108.70  3.000
 MZ6  C15   C13  C12   108.47  3.000
 MZ6  C14   C13  C12   110.99  3.000
 MZ6  H152  C15  H151  106.06  3.000
 MZ6  H152  C15  C18   108.79  3.000
 MZ6  H151  C15  C18   109.63  3.000
 MZ6  H152  C15  C13   108.80  3.000
 MZ6  H151  C15  C13   109.12  3.000
 MZ6  C18   C15  C13   114.12  3.000
 MZ6  H183  C18  H182  107.28  3.000
 MZ6  H183  C18  H181  107.57  3.000
 MZ6  H182  C18  H181  107.67  3.000
 MZ6  H183  C18  C15   110.85  3.000
 MZ6  H182  C18  C15   112.14  3.000
 MZ6  H181  C18  C15   111.12  3.000
 MZ6  H143  C14  H142  107.86  3.000
 MZ6  H143  C14  H141  107.17  3.000
 MZ6  H142  C14  H141  107.64  3.000
 MZ6  H143  C14  C13   111.54  3.000
 MZ6  H142  C14  C13   110.91  3.000
 MZ6  H141  C14  C13   111.54  3.000
 MZ6  C5    S8   O9    106.89  3.000
 MZ6  C5    S8   O10   108.05  3.000
 MZ6  O9    S8   O10   119.44  3.000
 MZ6  C5    S8   N11   105.38  3.000
 MZ6  O10   S8   N11   107.88  3.000
 MZ6  O9    S8   N11   108.36  3.000
 MZ6  C4    C5   C6    122.17  3.000
 MZ6  C6    C5   S8    119.41  3.000
 MZ6  C4    C5   S8    118.29  3.000
 MZ6  H6    C6   C7    119.37  3.000
 MZ6  H6    C6   C5    120.54  3.000
 MZ6  C7    C6   C5    120.09  3.000
 MZ6  H7    C7   C2    120.19  3.000
 MZ6  H7    C7   C6    120.74  3.000
 MZ6  C2    C7   C6    119.06  3.000
 MZ6  N1    C2   C3    114.89  3.000
 MZ6  N1    C2   C7    125.46  3.000
 MZ6  C3    C2   C7    119.65  3.000
 MZ6  S1    C3   C4    128.84  3.000
 MZ6  S1    C3   C2    109.24  3.000
 MZ6  C4    C3   C2    121.92  3.000
 MZ6  H4    C4   C3    121.00  3.000
 MZ6  H4    C4   C5    121.90  3.000
 MZ6  C3    C4   C5    117.10  3.000
 MZ6  C1    N1   C2    110.52  3.000
 MZ6  H1    C1   S1    119.57  3.000
 MZ6  H1    C1   N1    123.61  3.000
 MZ6  S1    C1   N1    116.81  3.000
 MZ6  C1    S1   C3     88.54  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
 MZ6  CONST_01  C25   C24  C23  C22     0.00   0.0  0
 MZ6  CONST_02  C25   C26  C27  C22     0.00   0.0  0
 MZ6  CONST_03  C24   C23  C22  C27     0.00   0.0  0
 MZ6  CONST_04  C24   C25  C26  C27     0.00   0.0  0
 MZ6  CONST_05  C23   C22  C27  C26     0.00   0.0  0
 MZ6  CONST_06  C23   C24  C25  C26     0.00   0.0  0
 MZ6  CONST_07  C35   C36  C37  C38     0.00   0.0  0
 MZ6  CONST_08  C35   C34  C33  C38     0.00   0.0  0
 MZ6  CONST_09  C34   C33  C38  C37     0.00   0.0  0
 MZ6  CONST_10  C34   C35  C36  C37     0.00   0.0  0
 MZ6  CONST_11  C33   C38  C37  C36     0.00   0.0  0
 MZ6  CONST_12  C33   C34  C35  C36     0.00   0.0  0
 MZ6  CONST_13  C2    C3   C4   C5      0.00   0.0  0
 MZ6  CONST_14  S1    C3   C4   C5    180.00   0.0  0
 MZ6  CONST_15  C2    C7   C6   C5      0.00   0.0  0
 MZ6  CONST_16  C3    C4   C5   C6      0.00   0.0  0
 MZ6  CONST_17  C3    C2   C7   C6      0.00   0.0  0
 MZ6  CONST_18  N1    C2   C7   C6    180.00   0.0  0
 MZ6  CONST_19  C4    C5   C6   C7      0.00   0.0  0
 MZ6  CONST_20  C4    C3   C2   C7      0.00   0.0  0
 MZ6  CONST_21  S1    C3   C2   C7    180.00   0.0  0
 MZ6  CONST_22  C1    N1   C2   C7    180.00   0.0  0
 MZ6  CONST_23  C1    S1   C3   C2      0.00   0.0  0
 MZ6  CONST_24  S1    C1   N1   C2      0.00   0.0  0
 MZ6  CONST_25  C1    N1   C2   C3      0.00   0.0  0
 MZ6  CONST_26  N1    C1   S1   C3      0.00   0.0  0
 MZ6  CONST_27  N1    C2   C3   C4    180.00   0.0  0
 MZ6  CONST_28  C1    S1   C3   C4    180.00   0.0  0
 MZ6  CONST_29  S1    C3   C2   N1      0.00   0.0  0
 MZ6  CONST_30  C24   C23  C22  C21   180.00   0.0  0
 MZ6  CONST_31  C26   C27  C22  C21   180.00   0.0  0
 MZ6  CONST_32  O27   C26  C27  C22   180.00   0.0  0
 MZ6  CONST_33  C24   C25  C26  O27   180.00   0.0  0
 MZ6  CONST_34  C36   C37  C38  C32   180.00   0.0  0
 MZ6  CONST_35  C34   C33  C38  C32   180.00   0.0  0
 MZ6  CONST_36  C3    C4   C5   S8    180.00   0.0  0
 MZ6  CONST_37  C7    C6   C5   S8    180.00   0.0  0
 MZ6  CONST_38  H24   C24  C23  C22   180.00   0.0  0
 MZ6  CONST_39  H23   C23  C22  C27   180.00   0.0  0
 MZ6  CONST_40  H25   C25  C26  C27   180.00   0.0  0
 MZ6  CONST_41  H27   C27  C26  C25   180.00   0.0  0
 MZ6  CONST_42  H36   C36  C37  C38   180.00   0.0  0
 MZ6  CONST_43  H34   C34  C33  C38   180.00   0.0  0
 MZ6  CONST_44  H33   C33  C38  C37   180.00   0.0  0
 MZ6  CONST_45  H35   C35  C36  C37   180.00   0.0  0
 MZ6  CONST_46  H37   C37  C36  C35   180.00   0.0  0
 MZ6  CONST_47  H7    C7   C6   C5    180.00   0.0  0
 MZ6  CONST_48  H4    C4   C5   C6    180.00   0.0  0
 MZ6  CONST_49  H6    C6   C7   C2    180.00   0.0  0
 MZ6  CONST_50  H1    C1   N1   C2    180.00   0.0  0
 MZ6  CONST_51  C19   N20  C21  C22   180.00   0.0  0
 MZ6  CONST_52  HN20  N20  C21  C22     0.00   0.0  0
 MZ6  CONST_53  C19   N20  C21  O22     0.00   0.0  0
 MZ6  Var_01    C23   C22  C21  O22  -148.53  30.0  2
 MZ6  Var_02    C37   C38  C32  C19    95.46  30.0  2
 MZ6  Var_03    C4    C5   S8   N11    81.61  30.0  2
 MZ6  Var_04    C5    S8   N11  C16    71.36  30.0  3
 MZ6  Var_05    S8    N11  C16  C17  -119.28  30.0  3
 MZ6  Var_06    C13   C12  N11  C16    66.09  30.0  3
 MZ6  Var_07    H181  C18  C15  C13   -57.54  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
 MZ6  chir_01  C19  N20  C32  C17  negativ
 MZ6  chir_02  C17  O18  C19  C16  negativ
 MZ6  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
 MZ6  plan-1  C21   0.020
 MZ6  plan-1  C22   0.020
 MZ6  plan-1  C27   0.020
 MZ6  plan-1  C26   0.020
 MZ6  plan-1  O27   0.020
 MZ6  plan-1  C25   0.020
 MZ6  plan-1  C24   0.020
 MZ6  plan-1  C23   0.020
 MZ6  plan-1  H27   0.020
 MZ6  plan-1  H25   0.020
 MZ6  plan-1  H24   0.020
 MZ6  plan-1  H23   0.020
 MZ6  plan-2  C32   0.020
 MZ6  plan-2  C38   0.020
 MZ6  plan-2  C37   0.020
 MZ6  plan-2  C36   0.020
 MZ6  plan-2  C35   0.020
 MZ6  plan-2  C34   0.020
 MZ6  plan-2  C33   0.020
 MZ6  plan-2  H37   0.020
 MZ6  plan-2  H36   0.020
 MZ6  plan-2  H35   0.020
 MZ6  plan-2  H34   0.020
 MZ6  plan-2  H33   0.020
 MZ6  plan-3  S8    0.020
 MZ6  plan-3  C5    0.020
 MZ6  plan-3  C6    0.020
 MZ6  plan-3  C7    0.020
 MZ6  plan-3  C2    0.020
 MZ6  plan-3  C3    0.020
 MZ6  plan-3  C4    0.020
 MZ6  plan-3  N1    0.020
 MZ6  plan-3  C1    0.020
 MZ6  plan-3  S1    0.020
 MZ6  plan-3  H6    0.020
 MZ6  plan-3  H7    0.020
 MZ6  plan-3  H4    0.020
 MZ6  plan-3  H1    0.020
 MZ6  plan-4  O22   0.020
 MZ6  plan-4  C21   0.020
 MZ6  plan-4  C22   0.020
 MZ6  plan-4  N20   0.020
 MZ6  plan-4  C19   0.020
 MZ6  plan-4  HN20  0.020

