# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 16 20:33:59 2020
#   Inital geometry file: a 212 line input string
#   Ligand name: "(2S)-4-amino-N-{(1R,2S,3R,4R,5S)-5-amino-3-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-4-[(2,6-diamino-2,4,6-trideoxy-4-fluoro-alpha-D-galactopyranosyl)oxy]-2-hydroxycyclohexyl}-2-hydroxybutanamide"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@H](F)[C@H](O)[C@H]2N)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O)[C@H]1O
#
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
 NMZ  NMZ  "(2S)-4-amino-N-{(1R,2S,3R,4R,5S)-5-amino-3-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-4-[(2,6-diamino-2,4,6-trideoxy-4-fluoro-alpha-D-galactopyranosyl)oxy]-2-hydroxycyclohexyl}-2-hydroxybutanamide"
  ligand  101  49  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NMZ
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
 NMZ  C4   C  CH1   0   0.166  -1.0932  -5.4028  -1.6279
 NMZ  C5   C  CH1   0  -0.026  -2.3738  -4.6155  -1.8483
 NMZ  C6   C  CH2   0  -0.304  -3.3311  -5.2762  -2.8248
 NMZ  C3   C  CH1   0  -0.019  -0.2489  -4.7554  -0.5446
 NMZ  C2   C  CH1   0  -0.150  -1.0940  -4.5767   0.7261
 NMZ  C1   C  CH1   0   0.270  -2.3395  -3.7675   0.3693
 NMZ  O1   O  O2    0  -0.516  -1.9372  -2.4969  -0.0556
 NMZ  C10  C  CH1   0   0.076  -2.5568  -1.3457   0.4594
 NMZ  C11  C  CH1   0  -0.003  -1.4947  -0.2444   0.3984
 NMZ  C12  C  CH1   0   0.067  -2.0244   1.0662   0.9668
 NMZ  C13  C  CH1   0   0.295   0.8883  -0.4777   0.5300
 NMZ  C14  C  CH1   0   0.002   1.8714   0.1847   1.4901
 NMZ  C15  C  CH1   0  -0.081   3.2065  -0.3080   0.9434
 NMZ  C16  C  CH1   0  -0.016   2.8521  -1.7394   0.5248
 NMZ  C17  C  CH2   0  -0.139   3.1925  -2.7502   1.6014
 NMZ  C18  C  CH1   0   0.336   4.4209   1.4935  -0.0051
 NMZ  C19  C  CH1   0  -0.174   4.1269   2.5708  -1.0460
 NMZ  C20  C  CH1   0  -0.008   5.1654   3.6915  -0.9150
 NMZ  C21  C  CH1   0  -0.020   6.5866   3.0961  -0.9671
 NMZ  C22  C  CH1   0   0.029   6.7189   1.9960   0.0865
 NMZ  C23  C  CH2   0  -0.297   8.0705   1.3097   0.0765
 NMZ  C24  C  CH2   0  -0.462  -6.2555   4.5794   0.9689
 NMZ  C26  C  C     0   0.508  -4.1028   3.8024  -0.0253
 NMZ  C27  C  CH2   0  -0.274  -7.0302   5.6811   1.6769
 NMZ  C28  C  CH1   0  -0.076  -4.7922   4.9517   0.7088
 NMZ  C7   C  CH1   0  -0.117  -3.2751   1.4922   0.2002
 NMZ  C8   C  CH2   0  -0.460  -4.3256   0.3905   0.2361
 NMZ  C9   C  CH1   0  -0.100  -3.7904  -0.9154  -0.3413
 NMZ  F99  F  F     0  -0.387  -1.4088  -6.7112  -1.2474
 NMZ  N19  N  NH2   0  -0.803   8.1708   0.3552   1.1715
 NMZ  N2   N  NH2   0  -0.823  -0.4311  -3.9633   1.8573
 NMZ  N23  N  NH2   0  -0.825   4.2266   2.0201  -2.3948
 NMZ  N3   N  NH2   0  -0.800  -8.3712   5.2188   2.0105
 NMZ  N6   N  NH2   0  -0.788  -4.4499  -4.3940  -3.1070
 NMZ  N7   N  NH1   0  -0.653  -3.7817   2.7396   0.7315
 NMZ  N9   N  NH2   0  -0.827  -4.8324  -1.9260  -0.2780
 NMZ  O11  O  O2    0  -0.506  -0.3534  -0.6419   1.1230
 NMZ  O12  O  OH1   0  -0.675  -1.0036   2.0340   0.8571
 NMZ  O14  O  OH1   0  -0.676   1.7767   1.5719   1.5498
 NMZ  O16  O  O2    0  -0.499   1.4542  -1.7358   0.2433
 NMZ  O17  O  OH1   0  -0.674   2.9204  -4.0536   1.1275
 NMZ  O18  O  O2    0  -0.511   3.5667   0.4216  -0.2090
 NMZ  O19  O  OH1   0  -0.660  -4.6484   6.1359  -0.0232
 NMZ  O22  O  O2    0  -0.505   5.7292   1.0013  -0.1285
 NMZ  O23  O  OH1   0  -0.704   0.9020  -5.5302  -0.3264
 NMZ  O24  O  OH1   0  -0.695   6.8813   2.6385  -2.2634
 NMZ  O25  O  OH1   0  -0.667   4.9157   4.3562   0.3001
 NMZ  O5   O  O2    0  -0.497  -3.0710  -4.4151  -0.6309
 NMZ  H1   H  HCH1  0   0.232  -0.5348  -5.4644  -2.5674
 NMZ  H2   H  HCH1  0   0.228  -2.0717  -3.6517  -2.2824
 NMZ  H3   H  HCH2  0   0.206  -2.7558  -5.5627  -3.7163
 NMZ  H4   H  HCH2  0   0.230  -3.7161  -6.2015  -2.3914
 NMZ  H5   H  HCH1  0   0.226   0.0257  -3.7616  -0.9212
 NMZ  H6   H  HCH1  0   0.237  -1.4429  -5.5622   1.0522
 NMZ  H7   H  HCH1  0   0.239  -3.0026  -3.6994   1.2387
 NMZ  H8   H  HCH1  0   0.223  -2.8623  -1.5127   1.5034
 NMZ  H9   H  HCH1  0   0.240  -1.2334  -0.0833  -0.6579
 NMZ  H10  H  HCH1  0   0.227  -2.2911   0.9069   2.0230
 NMZ  H11  H  HCH1  0   0.217   0.7943   0.1099  -0.3955
 NMZ  H12  H  HCH1  0   0.219   1.7220  -0.2714   2.4825
 NMZ  H13  H  HCH1  0   0.272   4.0095  -0.2856   1.6880
 NMZ  H14  H  HCH1  0   0.257   3.3989  -2.0041  -0.3867
 NMZ  H15  H  HCH2  0   0.221   4.2576  -2.6435   1.8365
 NMZ  H16  H  HCH2  0   0.210   2.6324  -2.5308   2.5186
 NMZ  H17  H  HCH1  0   0.204   4.2816   1.9278   0.9955
 NMZ  H18  H  HCH1  0   0.246   3.1307   2.9746  -0.8224
 NMZ  H19  H  HCH1  0   0.234   5.0484   4.3772  -1.7677
 NMZ  H20  H  HCH1  0   0.233   7.3084   3.8870  -0.7235
 NMZ  H21  H  HCH1  0   0.203   6.5789   2.4497   1.0799
 NMZ  H22  H  HCH2  0   0.201   8.2471   0.8706  -0.9132
 NMZ  H23  H  HCH2  0   0.223   8.8331   2.0800   0.2181
 NMZ  H25  H  HCH2  0   0.234  -6.7449   4.3313   0.0201
 NMZ  H26  H  HCH2  0   0.215  -6.5158   5.9357   2.6080
 NMZ  H27  H  HCH2  0   0.201  -7.0233   6.5873   1.0597
 NMZ  H28  H  HCH1  0   0.255  -4.2980   5.1120   1.6732
 NMZ  H29  H  HCH1  0   0.267  -2.9898   1.6819  -0.8369
 NMZ  H30  H  HCH2  0   0.237  -4.6641   0.2229   1.2646
 NMZ  H31  H  HCH2  0   0.261  -5.1991   0.7120  -0.3366
 NMZ  H32  H  HCH1  0   0.209  -3.4576  -0.7183  -1.3741
 NMZ  H33  H  HNH2  0   0.340   7.5359  -0.4137   0.9987
 NMZ  H34  H  HNH2  0   0.348   9.0961  -0.0543   1.1697
 NMZ  H36  H  HNH2  0   0.340   0.3095  -4.5651   2.1926
 NMZ  H37  H  HNH2  0   0.361   0.0079  -3.0970   1.5735
 NMZ  H39  H  HNH2  0   0.369   3.6491   1.1933  -2.4843
 NMZ  H40  H  HNH2  0   0.370   3.8590   2.6924  -3.0574
 NMZ  H42  H  HNH2  0   0.347  -8.8614   5.9536   2.5047
 NMZ  H43  H  HNH2  0   0.338  -8.8959   5.0754   1.1557
 NMZ  H45  H  HNH2  0   0.341  -4.1326  -3.6102  -3.6641
 NMZ  H46  H  HNH2  0   0.353  -5.1277  -4.8822  -3.6776
 NMZ  H48  H  HNH1  0   0.406  -4.0380   2.7585   1.7083
 NMZ  H49  H  HNH2  0   0.345  -5.6665  -1.5597  -0.7213
 NMZ  H50  H  HNH2  0   0.362  -4.5721  -2.7377  -0.8278
 NMZ  H52  H  HOH1  0   0.466  -1.3114   2.8505   1.2668
 NMZ  H53  H  HOH1  0   0.457   0.8446   1.8198   1.4389
 NMZ  H54  H  HOH1  0   0.471   3.1578  -4.6797   1.8190
 NMZ  H55  H  HOH1  0   0.442  -4.7453   5.9153  -0.9583
 NMZ  H56  H  HOH1  0   0.453   1.5563  -4.9704   0.1193
 NMZ  H57  H  HOH1  0   0.445   6.0710   2.1740  -2.5650
 NMZ  H58  H  HOH1  0   0.455   5.5573   5.0669   0.3982
 NMZ  H24  H  HCH2  0   0.231  -6.2920   3.6776   1.5865
 NMZ  O2   O  O     0  -0.484  -3.9044   3.8703  -1.2292

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
 NMZ  N6   C6   single  1.452  0.020  1.452
 NMZ  C6   C5   single  1.519  0.020  1.519
 NMZ  N9   C9   single  1.453  0.020  1.453
 NMZ  C5   C4   single  1.519  0.020  1.519
 NMZ  C5   O5   single  1.417  0.020  1.417
 NMZ  C4   F99  single  1.399  0.020  1.399
 NMZ  C4   C3   single  1.518  0.020  1.518
 NMZ  C9   C8   single  1.525  0.020  1.525
 NMZ  C9   C10  single  1.532  0.020  1.532
 NMZ  C8   C7   single  1.523  0.020  1.523
 NMZ  C3   O23  single  1.405  0.020  1.405
 NMZ  C3   C2   single  1.536  0.020  1.536
 NMZ  O5   C1   single  1.398  0.020  1.398
 NMZ  O1   C10  single  1.405  0.020  1.405
 NMZ  O1   C1   single  1.399  0.020  1.399
 NMZ  O19  C28  single  1.400  0.020  1.400
 NMZ  C10  C11  single  1.531  0.020  1.531
 NMZ  O2   C26  double  1.222  0.020  1.222
 NMZ  C28  C26  single  1.528  0.020  1.528
 NMZ  C28  C24  single  1.532  0.020  1.532
 NMZ  C26  N7   single  1.344  0.020  1.344
 NMZ  C1   C2   single  1.528  0.020  1.528
 NMZ  N7   C7   single  1.447  0.020  1.447
 NMZ  C7   C12  single  1.528  0.020  1.528
 NMZ  C2   N2   single  1.448  0.020  1.448
 NMZ  C27  C24  single  1.522  0.020  1.522
 NMZ  C27  N3   single  1.457  0.020  1.457
 NMZ  C11  C12  single  1.524  0.020  1.524
 NMZ  C11  O11  single  1.409  0.020  1.409
 NMZ  C12  O12  single  1.411  0.020  1.411
 NMZ  O11  C13  single  1.386  0.020  1.386
 NMZ  C13  O16  single  1.409  0.020  1.409
 NMZ  C13  C14  single  1.526  0.020  1.526
 NMZ  O16  C16  single  1.426  0.020  1.426
 NMZ  O17  C17  single  1.413  0.020  1.413
 NMZ  C17  C16  single  1.515  0.020  1.515
 NMZ  C14  O14  single  1.392  0.020  1.392
 NMZ  C14  C15  single  1.524  0.020  1.524
 NMZ  C16  C15  single  1.533  0.020  1.533
 NMZ  C15  O18  single  1.411  0.020  1.411
 NMZ  O18  C18  single  1.386  0.020  1.386
 NMZ  C18  O22  single  1.403  0.020  1.403
 NMZ  C18  C19  single  1.527  0.020  1.527
 NMZ  O22  C22  single  1.420  0.020  1.420
 NMZ  N19  C23  single  1.456  0.020  1.456
 NMZ  N23  C19  single  1.460  0.020  1.460
 NMZ  C19  C20  single  1.533  0.020  1.533
 NMZ  C23  C22  single  1.516  0.020  1.516
 NMZ  C22  C21  single  1.529  0.020  1.529
 NMZ  O24  C21  single  1.406  0.020  1.406
 NMZ  C20  C21  single  1.542  0.020  1.542
 NMZ  C20  O25  single  1.407  0.020  1.407
 NMZ  C4   H1   single  0.970  0.020  1.090
 NMZ  C5   H2   single  0.970  0.020  1.090
 NMZ  C6   H3   single  0.970  0.020  1.090
 NMZ  C6   H4   single  0.970  0.020  1.090
 NMZ  C3   H5   single  0.970  0.020  1.090
 NMZ  C2   H6   single  0.970  0.020  1.090
 NMZ  C1   H7   single  0.970  0.020  1.090
 NMZ  C10  H8   single  0.970  0.020  1.090
 NMZ  C11  H9   single  0.970  0.020  1.090
 NMZ  C12  H10  single  0.970  0.020  1.090
 NMZ  C13  H11  single  0.970  0.020  1.090
 NMZ  C14  H12  single  0.970  0.020  1.090
 NMZ  C15  H13  single  0.970  0.020  1.090
 NMZ  C16  H14  single  0.970  0.020  1.090
 NMZ  C17  H15  single  0.970  0.020  1.090
 NMZ  C17  H16  single  0.970  0.020  1.090
 NMZ  C18  H17  single  0.970  0.020  1.090
 NMZ  C19  H18  single  0.970  0.020  1.090
 NMZ  C20  H19  single  0.970  0.020  1.090
 NMZ  C21  H20  single  0.970  0.020  1.090
 NMZ  C22  H21  single  0.970  0.020  1.090
 NMZ  C23  H22  single  0.970  0.020  1.090
 NMZ  C23  H23  single  0.970  0.020  1.090
 NMZ  C24  H24  single  0.970  0.020  1.090
 NMZ  C24  H25  single  0.970  0.020  1.090
 NMZ  C27  H26  single  0.970  0.020  1.090
 NMZ  C27  H27  single  0.970  0.020  1.090
 NMZ  C28  H28  single  0.970  0.020  1.090
 NMZ  C7   H29  single  0.970  0.020  1.090
 NMZ  C8   H30  single  0.970  0.020  1.090
 NMZ  C8   H31  single  0.970  0.020  1.090
 NMZ  C9   H32  single  0.970  0.020  1.090
 NMZ  N19  H33  single  0.890  0.020  1.040
 NMZ  N19  H34  single  0.890  0.020  1.040
 NMZ  N2   H36  single  0.890  0.020  1.040
 NMZ  N2   H37  single  0.890  0.020  1.040
 NMZ  N23  H39  single  0.890  0.020  1.040
 NMZ  N23  H40  single  0.890  0.020  1.040
 NMZ  N3   H42  single  0.890  0.020  1.040
 NMZ  N3   H43  single  0.890  0.020  1.040
 NMZ  N6   H45  single  0.890  0.020  1.040
 NMZ  N6   H46  single  0.890  0.020  1.040
 NMZ  N7   H48  single  0.860  0.020  1.020
 NMZ  N9   H49  single  0.890  0.020  1.040
 NMZ  N9   H50  single  0.890  0.020  1.040
 NMZ  O12  H52  single  0.850  0.020  0.980
 NMZ  O14  H53  single  0.850  0.020  0.980
 NMZ  O17  H54  single  0.850  0.020  0.980
 NMZ  O19  H55  single  0.850  0.020  0.980
 NMZ  O23  H56  single  0.850  0.020  0.980
 NMZ  O24  H57  single  0.850  0.020  0.980
 NMZ  O25  H58  single  0.850  0.020  0.980

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
 NMZ  H1   C4   F99  107.21  3.000
 NMZ  H1   C4   C3   110.66  3.000
 NMZ  F99  C4   C3   109.29  3.000
 NMZ  H1   C4   C5   109.55  3.000
 NMZ  C3   C4   C5   110.57  3.000
 NMZ  F99  C4   C5   109.51  3.000
 NMZ  H2   C5   O5   110.51  3.000
 NMZ  H2   C5   C6   107.50  3.000
 NMZ  O5   C5   C6   107.68  3.000
 NMZ  H2   C5   C4   106.26  3.000
 NMZ  O5   C5   C4   111.30  3.000
 NMZ  C6   C5   C4   113.53  3.000
 NMZ  H4   C6   H3   106.59  3.000
 NMZ  H4   C6   N6   108.68  3.000
 NMZ  H3   C6   N6   113.83  3.000
 NMZ  H4   C6   C5   109.62  3.000
 NMZ  H3   C6   C5   107.76  3.000
 NMZ  N6   C6   C5   110.26  3.000
 NMZ  H5   C3   O23  110.35  3.000
 NMZ  H5   C3   C2   108.42  3.000
 NMZ  O23  C3   C2   112.73  3.000
 NMZ  H5   C3   C4   106.28  3.000
 NMZ  C2   C3   C4   109.50  3.000
 NMZ  O23  C3   C4   109.35  3.000
 NMZ  H6   C2   N2   107.13  3.000
 NMZ  H6   C2   C1   106.65  3.000
 NMZ  N2   C2   C1   109.35  3.000
 NMZ  H6   C2   C3   108.48  3.000
 NMZ  N2   C2   C3   116.34  3.000
 NMZ  C1   C2   C3   108.48  3.000
 NMZ  H7   C1   O5   106.25  3.000
 NMZ  H7   C1   O1   111.02  3.000
 NMZ  O5   C1   O1   110.73  3.000
 NMZ  H7   C1   C2   109.94  3.000
 NMZ  O1   C1   C2   108.52  3.000
 NMZ  O5   C1   C2   110.38  3.000
 NMZ  C10  O1   C1   120.40  3.000
 NMZ  H8   C10  C9   108.35  3.000
 NMZ  H8   C10  C11  109.85  3.000
 NMZ  C9   C10  C11  109.61  3.000
 NMZ  H8   C10  O1   110.23  3.000
 NMZ  C11  C10  O1   105.59  3.000
 NMZ  C9   C10  O1   113.18  3.000
 NMZ  H9   C11  O11  110.04  3.000
 NMZ  H9   C11  C12  108.35  3.000
 NMZ  O11  C11  C12  109.41  3.000
 NMZ  H9   C11  C10  107.96  3.000
 NMZ  O11  C11  C10  109.78  3.000
 NMZ  C12  C11  C10  111.27  3.000
 NMZ  H10  C12  O12  110.43  3.000
 NMZ  H10  C12  C7   108.87  3.000
 NMZ  O12  C12  C7   111.23  3.000
 NMZ  H10  C12  C11  108.53  3.000
 NMZ  O12  C12  C11  108.03  3.000
 NMZ  C7   C12  C11  109.71  3.000
 NMZ  H11  C13  O16  109.88  3.000
 NMZ  H11  C13  O11  110.28  3.000
 NMZ  O16  C13  O11  109.95  3.000
 NMZ  H11  C13  C14  110.64  3.000
 NMZ  O16  C13  C14  104.89  3.000
 NMZ  O11  C13  C14  111.07  3.000
 NMZ  H12  C14  O14  111.38  3.000
 NMZ  H12  C14  C15  107.93  3.000
 NMZ  O14  C14  C15  113.39  3.000
 NMZ  H12  C14  C13  107.44  3.000
 NMZ  C15  C14  C13  101.44  3.000
 NMZ  O14  C14  C13  114.58  3.000
 NMZ  H13  C15  O18  110.95  3.000
 NMZ  H13  C15  C16  111.97  3.000
 NMZ  O18  C15  C16  108.59  3.000
 NMZ  H13  C15  C14  113.06  3.000
 NMZ  O18  C15  C14  110.46  3.000
 NMZ  C16  C15  C14  101.37  3.000
 NMZ  H14  C16  O16  109.01  3.000
 NMZ  H14  C16  C17  108.53  3.000
 NMZ  O16  C16  C17  111.23  3.000
 NMZ  H14  C16  C15  109.72  3.000
 NMZ  C17  C16  C15  112.14  3.000
 NMZ  O16  C16  C15  106.16  3.000
 NMZ  H16  C17  H15  107.30  3.000
 NMZ  H16  C17  O17  111.50  3.000
 NMZ  H15  C17  O17  110.42  3.000
 NMZ  H16  C17  C16  110.24  3.000
 NMZ  H15  C17  C16  107.80  3.000
 NMZ  O17  C17  C16  109.49  3.000
 NMZ  H17  C18  O22  109.67  3.000
 NMZ  H17  C18  O18  111.18  3.000
 NMZ  O22  C18  O18  106.88  3.000
 NMZ  H17  C18  C19  108.50  3.000
 NMZ  O22  C18  C19  111.54  3.000
 NMZ  O18  C18  C19  109.08  3.000
 NMZ  H18  C19  N23  112.88  3.000
 NMZ  H18  C19  C20  109.17  3.000
 NMZ  N23  C19  C20  107.96  3.000
 NMZ  H18  C19  C18  107.18  3.000
 NMZ  C20  C19  C18  109.09  3.000
 NMZ  N23  C19  C18  110.52  3.000
 NMZ  H19  C20  O25  110.84  3.000
 NMZ  H19  C20  C21  108.21  3.000
 NMZ  O25  C20  C21  112.04  3.000
 NMZ  H19  C20  C19  108.49  3.000
 NMZ  O25  C20  C19  107.38  3.000
 NMZ  C21  C20  C19  109.82  3.000
 NMZ  H20  C21  O24  107.52  3.000
 NMZ  H20  C21  C22  107.97  3.000
 NMZ  O24  C21  C22  112.52  3.000
 NMZ  H20  C21  C20  108.68  3.000
 NMZ  O24  C21  C20  110.50  3.000
 NMZ  C22  C21  C20  109.53  3.000
 NMZ  H21  C22  O22  109.67  3.000
 NMZ  H21  C22  C23  107.81  3.000
 NMZ  O22  C22  C23  107.66  3.000
 NMZ  H21  C22  C21  108.31  3.000
 NMZ  C23  C22  C21  113.48  3.000
 NMZ  O22  C22  C21  109.84  3.000
 NMZ  H23  C23  H22  106.66  3.000
 NMZ  H23  C23  N19  108.44  3.000
 NMZ  H22  C23  N19  113.88  3.000
 NMZ  H23  C23  C22  107.59  3.000
 NMZ  H22  C23  C22  109.31  3.000
 NMZ  N19  C23  C22  110.69  3.000
 NMZ  H25  C24  H24  106.69  3.000
 NMZ  H25  C24  C28  109.54  3.000
 NMZ  H24  C24  C28  109.16  3.000
 NMZ  H25  C24  C27  109.84  3.000
 NMZ  H24  C24  C27  108.50  3.000
 NMZ  C28  C24  C27  112.91  3.000
 NMZ  N7   C26  C28  115.60  3.000
 NMZ  N7   C26  O2   124.06  3.000
 NMZ  C28  C26  O2   120.31  3.000
 NMZ  H27  C27  H26  106.48  3.000
 NMZ  H27  C27  N3   113.38  3.000
 NMZ  H26  C27  N3   108.16  3.000
 NMZ  H27  C27  C24  109.47  3.000
 NMZ  H26  C27  C24  108.97  3.000
 NMZ  N3   C27  C24  110.21  3.000
 NMZ  H28  C28  O19  106.88  3.000
 NMZ  H28  C28  C26  109.24  3.000
 NMZ  O19  C28  C26  109.80  3.000
 NMZ  H28  C28  C24  108.48  3.000
 NMZ  C26  C28  C24  109.25  3.000
 NMZ  O19  C28  C24  113.11  3.000
 NMZ  H29  C7   N7   106.87  3.000
 NMZ  H29  C7   C8   109.17  3.000
 NMZ  N7   C7   C8   111.93  3.000
 NMZ  H29  C7   C12  108.13  3.000
 NMZ  N7   C7   C12  110.04  3.000
 NMZ  C8   C7   C12  110.56  3.000
 NMZ  H31  C8   H30  106.86  3.000
 NMZ  H31  C8   C9   109.51  3.000
 NMZ  H30  C8   C9   109.45  3.000
 NMZ  H31  C8   C7   109.03  3.000
 NMZ  H30  C8   C7   110.24  3.000
 NMZ  C9   C8   C7   111.63  3.000
 NMZ  H32  C9   N9   112.43  3.000
 NMZ  H32  C9   C8   107.91  3.000
 NMZ  N9   C9   C8   109.12  3.000
 NMZ  H32  C9   C10  107.25  3.000
 NMZ  C8   C9   C10  108.98  3.000
 NMZ  N9   C9   C10  111.06  3.000
 NMZ  H34  N19  H33  105.43  3.000
 NMZ  H34  N19  C23  109.08  3.000
 NMZ  H33  N19  C23  109.05  3.000
 NMZ  H37  N2   H36  106.55  3.000
 NMZ  H37  N2   C2   110.02  3.000
 NMZ  H36  N2   C2   110.01  3.000
 NMZ  H40  N23  H39  106.09  3.000
 NMZ  H40  N23  C19  109.21  3.000
 NMZ  H39  N23  C19  110.52  3.000
 NMZ  H43  N3   H42  105.31  3.000
 NMZ  H43  N3   C27  109.16  3.000
 NMZ  H42  N3   C27  109.10  3.000
 NMZ  H46  N6   H45  105.86  3.000
 NMZ  H46  N6   C6   109.43  3.000
 NMZ  H45  N6   C6   109.61  3.000
 NMZ  H48  N7   C7   117.38  3.000
 NMZ  H48  N7   C26  117.99  3.000
 NMZ  C7   N7   C26  123.96  3.000
 NMZ  H50  N9   H49  105.27  3.000
 NMZ  H50  N9   C9   110.43  3.000
 NMZ  H49  N9   C9   108.66  3.000
 NMZ  C13  O11  C11  118.18  3.000
 NMZ  H52  O12  C12  108.48  3.000
 NMZ  H53  O14  C14  108.36  3.000
 NMZ  C16  O16  C13  110.84  3.000
 NMZ  H54  O17  C17  108.15  3.000
 NMZ  C18  O18  C15  115.93  3.000
 NMZ  H55  O19  C28  107.63  3.000
 NMZ  C22  O22  C18  113.01  3.000
 NMZ  H56  O23  C3   107.81  3.000
 NMZ  H57  O24  C21  105.32  3.000
 NMZ  H58  O25  C20  108.57  3.000
 NMZ  C1   O5   C5   115.00  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
 NMZ  CONST_01  C7   N7   C26  O2      0.00   0.0  0
 NMZ  CONST_02  C7   N7   C26  C28   180.00   0.0  0
 NMZ  CONST_03  H48  N7   C26  O2    180.00   0.0  0
 NMZ  Var_01    H45  N6   C6   C5     70.38  30.0  3
 NMZ  Var_02    H33  N19  C23  C22    68.11  30.0  3
 NMZ  Var_03    N3   C27  C24  C28  -174.49  30.0  1
 NMZ  Var_04    H42  N3   C27  C24   178.30  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
 NMZ  chir_01  C4   C5   F99  C3   positiv
 NMZ  chir_02  C5   O5   C4   C6   negativ
 NMZ  chir_03  C3   O23  C4   C2   negativ
 NMZ  chir_04  C2   N2   C3   C1   positiv
 NMZ  chir_05  C1   O5   O1   C2   positiv
 NMZ  chir_06  C10  O1   C11  C9   negativ
 NMZ  chir_07  C11  O11  C12  C10  positiv
 NMZ  chir_08  C12  O12  C11  C7   positiv
 NMZ  chir_09  C13  O16  O11  C14  negativ
 NMZ  chir_10  C14  O14  C13  C15  negativ
 NMZ  chir_11  C15  O18  C16  C14  positiv
 NMZ  chir_12  C16  O16  C15  C17  negativ
 NMZ  chir_13  C18  O22  O18  C19  positiv
 NMZ  chir_14  C19  N23  C20  C18  positiv
 NMZ  chir_15  C20  O25  C19  C21  positiv
 NMZ  chir_16  C21  O24  C22  C20  positiv
 NMZ  chir_17  C22  O22  C21  C23  positiv
 NMZ  chir_18  C28  O19  C26  C24  positiv
 NMZ  chir_19  C7   N7   C8   C12  positiv
 NMZ  chir_20  C9   N9   C10  C8   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
 NMZ  plan-1  C26  0.020
 NMZ  plan-1  C28  0.020
 NMZ  plan-1  C7   0.020
 NMZ  plan-1  N7   0.020
 NMZ  plan-1  H48  0.020
 NMZ  plan-1  O2   0.020

