# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun  9 23:45:02 2020
#   Inital geometry file: a 188 line input string
#   Ligand name: N~2~-acetyl-N-{(1S,2R)-3-[(1,3-benzothiazol-6-ylsulfonyl)(pentyl)amino]-1-benzyl-2-hydroxypropyl}-L-valinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(C)=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
 MZ7  MZ7  N~2~-acetyl-N-{(1S,2R)-3-[(1,3-benzothiazol-6-ylsulfonyl)(pentyl)amino]-1-benzyl-2-hydroxypropyl}-L-valinamide  ligand  80  40  .  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_MZ7
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
 MZ7  O9    O  OS    0  -0.648   1.4126  -2.3946   0.3531
 MZ7  S8    S  S     0   1.375   2.4244  -1.6016   1.0341
 MZ7  O10   O  OS    0  -0.646   2.9648  -2.0593   2.3035
 MZ7  C5    C  CR6   0  -0.200   3.7926  -1.4012  -0.0778
 MZ7  C6    C  CR16  0  -0.240   3.5268  -1.2382  -1.4447
 MZ7  C7    C  CR16  0  -0.287   4.5574  -0.9885  -2.3231
 MZ7  C4    C  CR16  0  -0.262   5.0732  -1.3380   0.4379
 MZ7  C3    C  CR56  0  -0.232   6.1016  -1.0844  -0.4593
 MZ7  C2    C  CR56  0   0.353   5.8617  -0.9044  -1.8318
 MZ7  N1    N  N     0  -0.373   6.9817  -0.6598  -2.5866
 MZ7  S1    S  S2    0   0.245   7.7944  -0.9341  -0.1521
 MZ7  C1    C  CR15  0  -0.208   8.0315  -0.6490  -1.8454
 MZ7  N11   N  N     0  -0.578   1.7861  -0.1096   1.2588
 MZ7  C12   C  CH2   0  -0.315   2.5481   0.8928   2.0049
 MZ7  C13   C  CH2   0  -0.430   3.3846   1.8318   1.1419
 MZ7  C14   C  CH2   0  -0.412   4.1674   2.8225   1.9938
 MZ7  C15   C  CH2   0  -0.418   5.0152   3.7755   1.1598
 MZ7  C18   C  CH3   0  -0.664   5.8132   4.7534   2.0107
 MZ7  C16   C  CH2   0  -0.341   0.6923   0.3384   0.4048
 MZ7  C17   C  CH1   0   0.039  -0.6739   0.0494   1.0179
 MZ7  O18   O  OH1   0  -0.658  -0.8643   0.7331   2.2357
 MZ7  C19   C  CH1   0  -0.097  -1.8053   0.3124   0.0164
 MZ7  N20   N  NH1   0  -0.634  -3.0679  -0.0456   0.6188
 MZ7  C21   C  C     0   0.575  -4.0383  -0.7198  -0.0239
 MZ7  O22   O  O     0  -0.477  -3.8830  -1.2757  -1.0981
 MZ7  C22   C  CH1   0  -0.209  -5.3647  -0.7782   0.7323
 MZ7  C23   C  CH1   0  -0.222  -5.2795  -1.7384   1.9382
 MZ7  C25   C  CH3   0  -0.655  -6.5964  -1.7500   2.7045
 MZ7  C24   C  CH3   0  -0.668  -4.8668  -3.1511   1.5405
 MZ7  N26   N  NH1   0  -0.613  -6.4129  -1.1186  -0.1906
 MZ7  C27   C  C     0   0.519  -7.5227  -0.3737  -0.3733
 MZ7  O28   O  O     0  -0.497  -7.8066   0.5907   0.3214
 MZ7  C29   C  CH3   0  -0.785  -8.4035  -0.8507  -1.5031
 MZ7  C32   C  CH2   0  -0.560  -1.8517   1.7634  -0.5034
 MZ7  C38   C  CR6   0   0.153  -3.0070   1.9685  -1.4406
 MZ7  C33   C  CR16  0  -0.297  -2.8661   1.7163  -2.8024
 MZ7  C34   C  CR16  0  -0.243  -3.9520   1.8160  -3.6607
 MZ7  C35   C  CR16  0  -0.271  -5.2032   2.1599  -3.1651
 MZ7  C36   C  CR16  0  -0.224  -5.3546   2.4205  -1.8103
 MZ7  C37   C  CR16  0  -0.313  -4.2617   2.3339  -0.9589
 MZ7  H6    H  HCR6  0   0.288   2.5162  -1.3157  -1.8216
 MZ7  H7    H  HCR6  0   0.283   4.3680  -0.8637  -3.3805
 MZ7  H4    H  HCR6  0   0.303   5.2694  -1.4743   1.4924
 MZ7  H1    H  HCR5  0   0.315   9.0300  -0.4743  -2.2233
 MZ7  H121  H  HCH2  0   0.261   1.8325   1.4656   2.5981
 MZ7  H122  H  HCH2  0   0.265   3.1859   0.3806   2.7259
 MZ7  H131  H  HCH2  0   0.227   4.0793   1.2544   0.5268
 MZ7  H132  H  HCH2  0   0.228   2.7391   2.3804   0.4489
 MZ7  H141  H  HCH2  0   0.217   3.4747   3.4005   2.6151
 MZ7  H142  H  HCH2  0   0.215   4.8155   2.2751   2.6872
 MZ7  H151  H  HCH2  0   0.212   5.6972   3.1948   0.5309
 MZ7  H152  H  HCH2  0   0.215   4.3667   4.3294   0.4743
 MZ7  H181  H  HCH3  0   0.228   6.4170   5.4195   1.3939
 MZ7  H182  H  HCH3  0   0.218   5.1542   5.3747   2.6196
 MZ7  H183  H  HCH3  0   0.217   6.4885   4.2279   2.6888
 MZ7  H161  H  HCH2  0   0.268   0.8208   1.4123   0.2509
 MZ7  H162  H  HCH2  0   0.274   0.7518  -0.1053  -0.5907
 MZ7  H17   H  HCH1  0   0.256  -0.7177  -1.0124   1.2700
 MZ7  HO18  H  HOH1  0   0.449  -0.7712   1.6810   2.0915
 MZ7  H19   H  HCH1  0   0.272  -1.6523  -0.3552  -0.8338
 MZ7  HN20  H  HNH1  0   0.395  -3.3072   0.4252   1.4785
 MZ7  H22   H  HCH1  0   0.278  -5.5891   0.2189   1.1192
 MZ7  H23   H  HCH1  0   0.232  -4.5107  -1.3317   2.6032
 MZ7  H251  H  HCH3  0   0.221  -7.3933  -2.2045   2.1140
 MZ7  H252  H  HCH3  0   0.233  -6.4956  -2.3307   3.6226
 MZ7  H253  H  HCH3  0   0.229  -6.9139  -0.7429   2.9771
 MZ7  H241  H  HCH3  0   0.234  -3.8715  -3.1839   1.0964
 MZ7  H242  H  HCH3  0   0.236  -4.8516  -3.7982   2.4180
 MZ7  H243  H  HCH3  0   0.220  -5.5694  -3.5899   0.8290
 MZ7  HN26  H  HNH1  0   0.393  -6.2108  -1.8332  -0.8719
 MZ7  H291  H  HCH3  0   0.267  -8.8178  -1.8337  -1.2743
 MZ7  H292  H  HCH3  0   0.260  -9.2251  -0.1574  -1.6621
 MZ7  H293  H  HCH3  0   0.259  -7.8374  -0.9452  -2.4303
 MZ7  H321  H  HCH2  0   0.247  -1.9288   2.4601   0.3370
 MZ7  H322  H  HCH2  0   0.268  -0.9135   1.9910  -1.0146
 MZ7  H33   H  HCR6  0   0.242  -1.8965   1.4318  -3.1954
 MZ7  H34   H  HCR6  0   0.250  -3.8222   1.6202  -4.7177
 MZ7  H35   H  HCR6  0   0.250  -6.0530   2.2274  -3.8323
 MZ7  H36   H  HCR6  0   0.246  -6.3251   2.6869  -1.4125
 MZ7  H37   H  HCR6  0   0.245  -4.3920   2.5456   0.0960

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
 MZ7  O9   S8    double    1.455  0.020  1.455
 MZ7  S8   O10   double    1.454  0.020  1.454
 MZ7  S8   N11   single    1.638  0.020  1.638
 MZ7  S8   C5    single    1.774  0.020  1.774
 MZ7  C5   C4    aromatic  1.382  0.020  1.382
 MZ7  C5   C6    aromatic  1.402  0.020  1.402
 MZ7  C6   C7    aromatic  1.377  0.020  1.377
 MZ7  C6   H6    single    0.930  0.020  1.080
 MZ7  C7   C2    aromatic  1.396  0.020  1.396
 MZ7  C7   H7    single    0.930  0.020  1.080
 MZ7  C4   C3    aromatic  1.388  0.020  1.388
 MZ7  C4   H4    single    0.930  0.020  1.080
 MZ7  C3   S1    aromatic  1.727  0.020  1.727
 MZ7  C3   C2    aromatic  1.405  0.020  1.405
 MZ7  C2   N1    aromatic  1.373  0.020  1.373
 MZ7  N1   C1    aromatic  1.285  0.020  1.285
 MZ7  S1   C1    aromatic  1.733  0.020  1.733
 MZ7  C1   H1    single    0.930  0.020  1.080
 MZ7  N11  C16   single    1.458  0.020  1.458
 MZ7  N11  C12   single    1.464  0.020  1.464
 MZ7  C12  C13   single    1.525  0.020  1.525
 MZ7  C12  H121  single    0.970  0.020  1.090
 MZ7  C12  H122  single    0.970  0.020  1.090
 MZ7  C13  C14   single    1.523  0.020  1.523
 MZ7  C13  H131  single    0.970  0.020  1.090
 MZ7  C13  H132  single    0.970  0.020  1.090
 MZ7  C14  C15   single    1.524  0.020  1.524
 MZ7  C14  H141  single    0.970  0.020  1.090
 MZ7  C14  H142  single    0.970  0.020  1.090
 MZ7  C15  C18   single    1.522  0.020  1.522
 MZ7  C15  H151  single    0.970  0.020  1.090
 MZ7  C15  H152  single    0.970  0.020  1.090
 MZ7  C18  H181  single    0.970  0.020  1.090
 MZ7  C18  H182  single    0.970  0.020  1.090
 MZ7  C18  H183  single    0.970  0.020  1.090
 MZ7  C16  C17   single    1.525  0.020  1.525
 MZ7  C16  H161  single    0.970  0.020  1.090
 MZ7  C16  H162  single    0.970  0.020  1.090
 MZ7  C17  C19   single    1.534  0.020  1.534
 MZ7  C17  O18   single    1.410  0.020  1.410
 MZ7  C17  H17   single    0.970  0.020  1.090
 MZ7  O18  HO18  single    0.850  0.020  0.980
 MZ7  C19  N20   single    1.444  0.020  1.444
 MZ7  C19  C32   single    1.542  0.020  1.542
 MZ7  C19  H19   single    0.970  0.020  1.090
 MZ7  N20  C21   single    1.345  0.020  1.345
 MZ7  N20  HN20  single    0.860  0.020  1.020
 MZ7  C21  O22   double    1.220  0.020  1.220
 MZ7  C21  C22   single    1.528  0.020  1.528
 MZ7  C22  N26   single    1.437  0.020  1.437
 MZ7  C22  C23   single    1.544  0.020  1.544
 MZ7  C22  H22   single    0.970  0.020  1.090
 MZ7  C23  C25   single    1.524  0.020  1.524
 MZ7  C23  C24   single    1.525  0.020  1.525
 MZ7  C23  H23   single    0.970  0.020  1.090
 MZ7  C25  H251  single    0.970  0.020  1.090
 MZ7  C25  H252  single    0.970  0.020  1.090
 MZ7  C25  H253  single    0.970  0.020  1.090
 MZ7  C24  H241  single    0.970  0.020  1.090
 MZ7  C24  H242  single    0.970  0.020  1.090
 MZ7  C24  H243  single    0.970  0.020  1.090
 MZ7  N26  C27   single    1.349  0.020  1.349
 MZ7  N26  HN26  single    0.860  0.020  1.020
 MZ7  C27  C29   single    1.510  0.020  1.510
 MZ7  C27  O28   double    1.222  0.020  1.222
 MZ7  C29  H291  single    0.970  0.020  1.090
 MZ7  C29  H292  single    0.970  0.020  1.090
 MZ7  C29  H293  single    0.970  0.020  1.090
 MZ7  C32  C38   single    1.502  0.020  1.502
 MZ7  C32  H321  single    0.970  0.020  1.090
 MZ7  C32  H322  single    0.970  0.020  1.090
 MZ7  C38  C37   aromatic  1.393  0.020  1.393
 MZ7  C38  C33   aromatic  1.392  0.020  1.392
 MZ7  C33  C34   aromatic  1.388  0.020  1.388
 MZ7  C33  H33   single    0.930  0.020  1.080
 MZ7  C34  C35   aromatic  1.389  0.020  1.389
 MZ7  C34  H34   single    0.930  0.020  1.080
 MZ7  C35  C36   aromatic  1.388  0.020  1.388
 MZ7  C35  H35   single    0.930  0.020  1.080
 MZ7  C36  C37   aromatic  1.388  0.020  1.388
 MZ7  C36  H36   single    0.930  0.020  1.080
 MZ7  C37  H37   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
 MZ7  N11   S8   C5    106.47  3.000
 MZ7  C5    S8   O10   107.23  3.000
 MZ7  N11   S8   O10   108.17  3.000
 MZ7  C5    S8   O9    107.73  3.000
 MZ7  N11   S8   O9    106.83  3.000
 MZ7  O10   S8   O9    119.72  3.000
 MZ7  C4    C5   C6    122.29  3.000
 MZ7  C6    C5   S8    118.55  3.000
 MZ7  C4    C5   S8    119.06  3.000
 MZ7  H6    C6   C7    119.35  3.000
 MZ7  H6    C6   C5    120.58  3.000
 MZ7  C7    C6   C5    120.08  3.000
 MZ7  H7    C7   C2    120.04  3.000
 MZ7  H7    C7   C6    120.90  3.000
 MZ7  C2    C7   C6    119.05  3.000
 MZ7  H4    C4   C3    121.26  3.000
 MZ7  H4    C4   C5    121.76  3.000
 MZ7  C3    C4   C5    116.98  3.000
 MZ7  S1    C3   C2    109.27  3.000
 MZ7  C2    C3   C4    121.89  3.000
 MZ7  S1    C3   C4    128.84  3.000
 MZ7  N1    C2   C3    114.88  3.000
 MZ7  N1    C2   C7    125.41  3.000
 MZ7  C3    C2   C7    119.71  3.000
 MZ7  C1    N1   C2    110.54  3.000
 MZ7  C1    S1   C3     88.54  3.000
 MZ7  H1    C1   S1    119.61  3.000
 MZ7  H1    C1   N1    123.63  3.000
 MZ7  S1    C1   N1    116.76  3.000
 MZ7  C16   N11  C12   118.60  3.000
 MZ7  C12   N11  S8    119.39  3.000
 MZ7  C16   N11  S8    119.46  3.000
 MZ7  H122  C12  H121  105.69  3.000
 MZ7  H122  C12  C13   110.04  3.000
 MZ7  H121  C12  C13   110.12  3.000
 MZ7  H122  C12  N11   108.65  3.000
 MZ7  H121  C12  N11   107.16  3.000
 MZ7  C13   C12  N11   114.75  3.000
 MZ7  H132  C13  H131  106.46  3.000
 MZ7  H132  C13  C14   109.34  3.000
 MZ7  H131  C13  C14   109.37  3.000
 MZ7  H132  C13  C12   110.08  3.000
 MZ7  H131  C13  C12   109.99  3.000
 MZ7  C14   C13  C12   111.46  3.000
 MZ7  H142  C14  H141  106.18  3.000
 MZ7  H142  C14  C15   109.25  3.000
 MZ7  H141  C14  C15   109.41  3.000
 MZ7  H142  C14  C13   109.45  3.000
 MZ7  H141  C14  C13   109.60  3.000
 MZ7  C15   C14  C13   112.74  3.000
 MZ7  H152  C15  H151  106.14  3.000
 MZ7  H152  C15  C18   109.61  3.000
 MZ7  H151  C15  C18   109.59  3.000
 MZ7  H152  C15  C14   109.25  3.000
 MZ7  H151  C15  C14   109.23  3.000
 MZ7  C18   C15  C14   112.79  3.000
 MZ7  H183  C18  H182  107.52  3.000
 MZ7  H183  C18  H181  107.63  3.000
 MZ7  H182  C18  H181  107.59  3.000
 MZ7  H183  C18  C15   111.24  3.000
 MZ7  H182  C18  C15   111.17  3.000
 MZ7  H181  C18  C15   111.50  3.000
 MZ7  H162  C16  H161  105.35  3.000
 MZ7  H162  C16  C17   109.78  3.000
 MZ7  H161  C16  C17   110.38  3.000
 MZ7  H162  C16  N11   111.62  3.000
 MZ7  H161  C16  N11   107.24  3.000
 MZ7  C17   C16  N11   112.22  3.000
 MZ7  H17   C17  C19   106.73  3.000
 MZ7  H17   C17  O18   105.47  3.000
 MZ7  C19   C17  O18   112.42  3.000
 MZ7  H17   C17  C16   108.24  3.000
 MZ7  O18   C17  C16   112.11  3.000
 MZ7  C19   C17  C16   111.45  3.000
 MZ7  HO18  O18  C17   109.56  3.000
 MZ7  H19   C19  C32   108.49  3.000
 MZ7  H19   C19  N20   107.21  3.000
 MZ7  C32   C19  N20   110.34  3.000
 MZ7  H19   C19  C17   107.48  3.000
 MZ7  C32   C19  C17   113.81  3.000
 MZ7  N20   C19  C17   109.27  3.000
 MZ7  HN20  N20  C21   118.02  3.000
 MZ7  HN20  N20  C19   116.57  3.000
 MZ7  C21   N20  C19   123.76  3.000
 MZ7  C22   C21  O22   121.95  3.000
 MZ7  C22   C21  N20   114.14  3.000
 MZ7  O22   C21  N20   123.88  3.000
 MZ7  H22   C22  N26   107.08  3.000
 MZ7  H22   C22  C23   107.60  3.000
 MZ7  N26   C22  C23   113.23  3.000
 MZ7  H22   C22  C21   108.58  3.000
 MZ7  C23   C22  C21   111.25  3.000
 MZ7  N26   C22  C21   108.92  3.000
 MZ7  H23   C23  C24   108.21  3.000
 MZ7  H23   C23  C25   107.71  3.000
 MZ7  C24   C23  C25   110.98  3.000
 MZ7  H23   C23  C22   106.39  3.000
 MZ7  C24   C23  C22   112.80  3.000
 MZ7  C25   C23  C22   110.48  3.000
 MZ7  H253  C25  H252  107.94  3.000
 MZ7  H253  C25  H251  107.90  3.000
 MZ7  H252  C25  H251  107.53  3.000
 MZ7  H253  C25  C23   111.73  3.000
 MZ7  H252  C25  C23   110.33  3.000
 MZ7  H251  C25  C23   111.24  3.000
 MZ7  H243  C24  H242  107.15  3.000
 MZ7  H243  C24  H241  108.05  3.000
 MZ7  H242  C24  H241  107.29  3.000
 MZ7  H243  C24  C23   111.60  3.000
 MZ7  H242  C24  C23   110.11  3.000
 MZ7  H241  C24  C23   112.41  3.000
 MZ7  HN26  N26  C27   117.70  3.000
 MZ7  HN26  N26  C22   117.11  3.000
 MZ7  C27   N26  C22   123.79  3.000
 MZ7  C29   C27  O28   122.62  3.000
 MZ7  O28   C27  N26   123.36  3.000
 MZ7  C29   C27  N26   114.01  3.000
 MZ7  H293  C29  H292  108.87  3.000
 MZ7  H293  C29  H291  107.30  3.000
 MZ7  H292  C29  H291  108.57  3.000
 MZ7  H293  C29  C27   111.14  3.000
 MZ7  H292  C29  C27   110.43  3.000
 MZ7  H291  C29  C27   110.44  3.000
 MZ7  H322  C32  H321  106.69  3.000
 MZ7  H322  C32  C38   109.89  3.000
 MZ7  H321  C32  C38   109.76  3.000
 MZ7  H322  C32  C19   109.15  3.000
 MZ7  H321  C32  C19   110.02  3.000
 MZ7  C38   C32  C19   111.23  3.000
 MZ7  C37   C38  C33   118.49  3.000
 MZ7  C33   C38  C32   120.53  3.000
 MZ7  C37   C38  C32   120.87  3.000
 MZ7  H33   C33  C34   119.63  3.000
 MZ7  H33   C33  C38   119.51  3.000
 MZ7  C34   C33  C38   120.85  3.000
 MZ7  H34   C34  C35   120.07  3.000
 MZ7  H34   C34  C33   119.80  3.000
 MZ7  C35   C34  C33   120.13  3.000
 MZ7  H35   C35  C36   120.28  3.000
 MZ7  H35   C35  C34   120.18  3.000
 MZ7  C36   C35  C34   119.54  3.000
 MZ7  H36   C36  C37   119.74  3.000
 MZ7  H36   C36  C35   120.19  3.000
 MZ7  C37   C36  C35   120.07  3.000
 MZ7  H37   C37  C36   119.35  3.000
 MZ7  H37   C37  C38   119.75  3.000
 MZ7  C36   C37  C38   120.90  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
 MZ7  CONST_01  S1    C3   C4   C5    180.00   0.0  0
 MZ7  CONST_02  C2    C3   C4   C5      0.00   0.0  0
 MZ7  CONST_03  C2    C7   C6   C5      0.00   0.0  0
 MZ7  CONST_04  C3    C4   C5   C6      0.00   0.0  0
 MZ7  CONST_05  C3    C2   C7   C6      0.00   0.0  0
 MZ7  CONST_06  N1    C2   C7   C6    180.00   0.0  0
 MZ7  CONST_07  C4    C5   C6   C7      0.00   0.0  0
 MZ7  CONST_08  C4    C3   C2   C7      0.00   0.0  0
 MZ7  CONST_09  S1    C3   C2   C7    180.00   0.0  0
 MZ7  CONST_10  C1    N1   C2   C7    180.00   0.0  0
 MZ7  CONST_11  C1    S1   C3   C4    180.00   0.0  0
 MZ7  CONST_12  N1    C2   C3   C4    180.00   0.0  0
 MZ7  CONST_13  N1    C1   S1   C3      0.00   0.0  0
 MZ7  CONST_14  C1    N1   C2   C3      0.00   0.0  0
 MZ7  CONST_15  C1    S1   C3   C2      0.00   0.0  0
 MZ7  CONST_16  S1    C1   N1   C2      0.00   0.0  0
 MZ7  CONST_17  S1    C3   C2   N1      0.00   0.0  0
 MZ7  CONST_18  C35   C36  C37  C38     0.00   0.0  0
 MZ7  CONST_19  C35   C34  C33  C38     0.00   0.0  0
 MZ7  CONST_20  C36   C37  C38  C33     0.00   0.0  0
 MZ7  CONST_21  C36   C35  C34  C33     0.00   0.0  0
 MZ7  CONST_22  C37   C38  C33  C34     0.00   0.0  0
 MZ7  CONST_23  C37   C36  C35  C34     0.00   0.0  0
 MZ7  CONST_24  C3    C4   C5   S8    180.00   0.0  0
 MZ7  CONST_25  C7    C6   C5   S8    180.00   0.0  0
 MZ7  CONST_26  C36   C37  C38  C32   180.00   0.0  0
 MZ7  CONST_27  C34   C33  C38  C32   180.00   0.0  0
 MZ7  CONST_28  H7    C7   C6   C5    180.00   0.0  0
 MZ7  CONST_29  H4    C4   C5   C6    180.00   0.0  0
 MZ7  CONST_30  H6    C6   C5   C4    180.00   0.0  0
 MZ7  CONST_31  H1    C1   S1   C3    180.00   0.0  0
 MZ7  CONST_32  H36   C36  C37  C38   180.00   0.0  0
 MZ7  CONST_33  H34   C34  C33  C38   180.00   0.0  0
 MZ7  CONST_34  H37   C37  C38  C33   180.00   0.0  0
 MZ7  CONST_35  H35   C35  C34  C33   180.00   0.0  0
 MZ7  CONST_36  H33   C33  C34  C35   180.00   0.0  0
 MZ7  CONST_37  O22   C21  N20  C19     0.00   0.0  0
 MZ7  CONST_38  C22   C21  N20  C19   180.00   0.0  0
 MZ7  CONST_39  C29   C27  N26  C22   180.00   0.0  0
 MZ7  CONST_40  O28   C27  N26  C22     0.00   0.0  0
 MZ7  CONST_41  HN20  N20  C21  O22   180.00   0.0  0
 MZ7  CONST_42  HN26  N26  C27  O28   180.00   0.0  0
 MZ7  Var_01    C4    C5   S8   O9   -146.74  30.0  2
 MZ7  Var_02    C37   C38  C32  C19    87.97  30.0  2
 MZ7  Var_03    C16   N11  S8   C5     92.56  30.0  3
 MZ7  Var_04    C17   C16  N11  S8     93.24  30.0  3
 MZ7  Var_05    C13   C12  N11  S8     94.63  30.0  3
 MZ7  Var_06    C14   C13  C12  N11  -178.79  30.0  3
 MZ7  Var_07    C15   C14  C13  C12   179.96  30.0  3
 MZ7  Var_08    C18   C15  C14  C13  -179.19  30.0  3
 MZ7  Var_09    H181  C18  C15  C14   179.58  30.0  3
 MZ7  Var_10    H251  C25  C23  C22    67.74  30.0  3
 MZ7  Var_11    H241  C24  C23  C22    62.26  30.0  3
 MZ7  Var_12    H291  C29  C27  N26    65.45  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
 MZ7  chir_01  C17  C16  C19  O18  positiv
 MZ7  chir_02  C19  N20  C32  C17  negativ
 MZ7  chir_03  C22  N26  C21  C23  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
 MZ7  plan-1  C32   0.020
 MZ7  plan-1  C38   0.020
 MZ7  plan-1  C33   0.020
 MZ7  plan-1  C34   0.020
 MZ7  plan-1  C35   0.020
 MZ7  plan-1  C36   0.020
 MZ7  plan-1  C37   0.020
 MZ7  plan-1  H33   0.020
 MZ7  plan-1  H34   0.020
 MZ7  plan-1  H35   0.020
 MZ7  plan-1  H36   0.020
 MZ7  plan-1  H37   0.020
 MZ7  plan-2  S8    0.020
 MZ7  plan-2  C5    0.020
 MZ7  plan-2  C6    0.020
 MZ7  plan-2  C7    0.020
 MZ7  plan-2  C4    0.020
 MZ7  plan-2  C3    0.020
 MZ7  plan-2  C2    0.020
 MZ7  plan-2  N1    0.020
 MZ7  plan-2  S1    0.020
 MZ7  plan-2  C1    0.020
 MZ7  plan-2  H6    0.020
 MZ7  plan-2  H7    0.020
 MZ7  plan-2  H4    0.020
 MZ7  plan-2  H1    0.020
 MZ7  plan-3  C19   0.020
 MZ7  plan-3  N20   0.020
 MZ7  plan-3  C21   0.020
 MZ7  plan-3  O22   0.020
 MZ7  plan-3  C22   0.020
 MZ7  plan-3  HN20  0.020
 MZ7  plan-4  C22   0.020
 MZ7  plan-4  N26   0.020
 MZ7  plan-4  C27   0.020
 MZ7  plan-4  O28   0.020
 MZ7  plan-4  C29   0.020
 MZ7  plan-4  HN26  0.020

