# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jul 13 15:42:58 2020
#   Inital geometry file: a 244 line input string
#   Ligand name: methyl 2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)-6-thio-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: "CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CS[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[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
 WZ4  WZ4  'methyl 2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)-6-thio-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranoside'  saccharide  117  60  .  2023-02-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WZ4
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
 WZ4  O21   O  OH1   0  -0.682  -3.0680  -1.3396  -1.0934
 WZ4  C21   C  CH1   0   0.065  -4.3339  -1.9579  -1.0763
 WZ4  C31   C  CH1   0  -0.053  -4.3696  -2.9902   0.0535
 WZ4  O31   O  OH1   0  -0.675  -4.1312  -2.4291   1.3160
 WZ4  C41   C  CH1   0   0.016  -5.7640  -3.6303   0.1116
 WZ4  O41   O  OH1   0  -0.670  -5.9876  -4.4295  -1.0278
 WZ4  C51   C  CH1   0  -0.046  -6.8787  -2.5826   0.1390
 WZ4  C61   C  CH2   0  -0.174  -7.1099  -1.9488   1.5036
 WZ4  O61   O  OH1   0  -0.669  -8.2274  -1.0969   1.3934
 WZ4  O01   O  O2    0  -0.468  -6.6969  -1.6144  -0.8843
 WZ4  C11   C  CH1   0  -0.147  -5.4624  -0.9553  -0.8533
 WZ4  S62   S  S2    0   0.016  -5.4626   0.3058  -2.1499
 WZ4  C62   C  CH2   0  -0.620  -6.1949   1.6769  -1.2067
 WZ4  C52   C  CH1   0   0.045  -5.1516   2.5682  -0.5646
 WZ4  O02   O  O2    0  -0.495  -4.4615   3.2051  -1.6233
 WZ4  C42   C  CH1   0   0.036  -5.7905   3.5940   0.3726
 WZ4  O42   O  OH1   0  -0.668  -6.3276   2.8740   1.4555
 WZ4  C32   C  CH1   0   0.000  -4.7399   4.5972   0.8365
 WZ4  O32   O  OH1   0  -0.673  -5.3948   5.5563   1.6328
 WZ4  C22   C  CH1   0  -0.030  -4.0229   5.2187  -0.3600
 WZ4  O22   O  OH1   0  -0.668  -4.9464   5.9878  -1.0857
 WZ4  C12   C  CH1   0   0.243  -3.4556   4.0953  -1.2339
 WZ4  O63   O  O2    0  -0.500  -2.4520   3.4792  -0.4944
 WZ4  C63   C  CH2   0  -0.154  -1.6708   2.5258  -1.1797
 WZ4  C53   C  CH1   0  -0.041  -0.9199   1.7252  -0.1397
 WZ4  C43   C  CH1   0   0.014   0.1205   0.7737  -0.7443
 WZ4  O43   O  OH1   0  -0.662   1.1574   1.4811  -1.3781
 WZ4  O53   O  O2    0  -0.493  -1.8717   0.9785   0.5868
 WZ4  C13   C  CH1   0   0.301  -1.3231   0.3235   1.7042
 WZ4  O13   O  O2    0  -0.497  -2.3430  -0.2944   2.3911
 WZ4  C73   C  CH3   0  -0.420  -3.2715   0.5757   3.0123
 WZ4  C23   C  CH1   0  -0.047  -0.3118  -0.7343   1.2592
 WZ4  O23   O  OH1   0  -0.682  -0.9054  -1.8348   0.6310
 WZ4  C33   C  CH1   0   0.012   0.7409  -0.0415   0.3856
 WZ4  O14   O  O2    0  -0.503   1.6221  -0.9927  -0.1648
 WZ4  C14   C  CH1   0   0.256   2.9583  -0.8643   0.1988
 WZ4  O04   O  O2    0  -0.480   3.1946  -1.2496   1.5152
 WZ4  C54   C  CH1   0  -0.012   2.9495  -2.6119   1.8179
 WZ4  C64   C  CH2   0  -0.170   3.3056  -2.8129   3.2745
 WZ4  O64   O  OH1   0  -0.668   2.4703  -2.0023   4.0674
 WZ4  C44   C  CH1   0  -0.009   3.7734  -3.5295   0.9063
 WZ4  O44   O  OH1   0  -0.676   3.3999  -4.8814   1.0801
 WZ4  C34   C  CH1   0   0.022   3.5127  -3.1743  -0.5545
 WZ4  O34   O  OH1   0  -0.667   4.3084  -3.9245  -1.4334
 WZ4  C24   C  CH1   0  -0.044   3.7864  -1.6970  -0.7844
 WZ4  O15   O  O2    0  -0.489   5.1574  -1.4717  -0.5343
 WZ4  C15   C  CH1   0   0.337   5.7131  -0.3343  -1.0719
 WZ4  O55   O  O2    0  -0.486   6.3328  -0.6859  -2.2769
 WZ4  C55   C  CH1   0  -0.028   6.9147   0.4154  -2.9452
 WZ4  C65   C  CH2   0  -0.160   7.4223  -0.0671  -4.2854
 WZ4  O65   O  OH1   0  -0.668   6.3296  -0.4973  -5.0596
 WZ4  C45   C  CH1   0   0.000   8.0371   0.9939  -2.0750
 WZ4  O45   O  OH1   0  -0.673   8.5990   2.1546  -2.6458
 WZ4  C35   C  CH1   0   0.035   7.4775   1.3929  -0.7126
 WZ4  O35   O  OH1   0  -0.663   8.4849   1.8061   0.1704
 WZ4  C25   C  CH1   0  -0.155   6.7353   0.2239  -0.0760
 WZ4  N25   N  NH1   0  -0.635   6.0808   0.6391   1.1358
 WZ4  C75   C  C     0   0.551   6.0745  -0.0620   2.2875
 WZ4  O75   O  O     0  -0.504   6.6767  -1.1153   2.4356
 WZ4  C85   C  CH3   0  -0.795   5.2850   0.5670   3.4077
 WZ4  HO21  H  HOH1  0   0.453  -3.1471  -0.4740  -1.5151
 WZ4  H21   H  HCH1  0   0.234  -4.5192  -2.4811  -2.0229
 WZ4  H31   H  HCH1  0   0.242  -3.6301  -3.7756  -0.1702
 WZ4  HO31  H  HOH1  0   0.449  -3.3116  -1.9184   1.3261
 WZ4  H41   H  HCH1  0   0.240  -5.8254  -4.2320   1.0293
 WZ4  HO41  H  HOH1  0   0.455  -5.3474  -5.1483  -1.0277
 WZ4  H51   H  HCH1  0   0.260  -7.8068  -3.0965  -0.1324
 WZ4  H61   H  HCH2  0   0.207  -7.2860  -2.7635   2.2194
 WZ4  H61A  H  HCH2  0   0.217  -6.2285  -1.4089   1.8570
 WZ4  HO61  H  HOH1  0   0.455  -8.2816  -0.5745   2.1978
 WZ4  H11   H  HCH1  0   0.250  -5.2976  -0.4277   0.0954
 WZ4  H62   H  HCH2  0   0.290  -6.8129   2.2528  -1.8979
 WZ4  H62A  H  HCH2  0   0.297  -6.8602   1.2442  -0.4595
 WZ4  H52   H  HCH1  0   0.241  -4.4570   1.9536   0.0267
 WZ4  H42   H  HCH1  0   0.216  -6.5799   4.1325  -0.1741
 WZ4  HO42  H  HOH1  0   0.452  -6.7109   3.5069   2.0715
 WZ4  H32   H  HCH1  0   0.229  -3.9923   4.0508   1.4258
 WZ4  HO32  H  HOH1  0   0.456  -4.7445   5.9919   2.1919
 WZ4  H22   H  HCH1  0   0.233  -3.1849   5.8329  -0.0017
 WZ4  HO22  H  HOH1  0   0.456  -4.4674   6.5076  -1.7385
 WZ4  H12   H  HCH1  0   0.237  -3.0596   4.5034  -2.1751
 WZ4  H63   H  HCH2  0   0.216  -2.2905   1.8548  -1.7860
 WZ4  H63A  H  HCH2  0   0.229  -0.9652   3.0260  -1.8533
 WZ4  H53   H  HCH1  0   0.230  -0.3954   2.4282   0.5294
 WZ4  H43   H  HCH1  0   0.221  -0.3830   0.0965  -1.4502
 WZ4  HO43  H  HOH1  0   0.461   0.9573   1.5644  -2.3140
 WZ4  H13   H  HCH1  0   0.203  -0.8097   1.0651   2.3448
 WZ4  H73   H  HCH3  0   0.224  -3.8895   1.1180   2.2934
 WZ4  H73A  H  HCH3  0   0.242  -3.9216  -0.0404   3.6299
 WZ4  H73B  H  HCH3  0   0.220  -2.7651   1.3040   3.6533
 WZ4  H23   H  HCH1  0   0.252   0.1925  -1.1182   2.1522
 WZ4  HO23  H  HOH1  0   0.456  -1.5352  -1.5545  -0.0528
 WZ4  H33   H  HCH1  0   0.236   1.2847   0.6619   1.0333
 WZ4  H14   H  HCH1  0   0.232   3.2687   0.1877   0.1540
 WZ4  H54   H  HCH1  0   0.225   1.8852  -2.8517   1.6787
 WZ4  H64   H  HCH2  0   0.207   3.1783  -3.8744   3.5209
 WZ4  H64A  H  HCH2  0   0.202   4.3667  -2.5679   3.4157
 WZ4  HO64  H  HOH1  0   0.455   2.7212  -2.1279   4.9868
 WZ4  H44   H  HCH1  0   0.234   4.8393  -3.3870   1.1254
 WZ4  HO44  H  HOH1  0   0.460   3.9828  -5.2876   1.7266
 WZ4  H34   H  HCH1  0   0.223   2.4442  -3.3428  -0.7559
 WZ4  HO34  H  HOH1  0   0.449   4.1111  -4.8545  -1.2802
 WZ4  H24   H  HCH1  0   0.257   3.5198  -1.4189  -1.8119
 WZ4  H15   H  HCH1  0   0.185   4.9500   0.4425  -1.2654
 WZ4  H55   H  HCH1  0   0.223   6.1579   1.2008  -3.1089
 WZ4  H65   H  HCH2  0   0.205   7.9566   0.7582  -4.7692
 WZ4  H65A  H  HCH2  0   0.200   8.1518  -0.8718  -4.1194
 WZ4  HO65  H  HOH1  0   0.457   6.6628  -0.7734  -5.9180
 WZ4  H45   H  HCH1  0   0.230   8.7990   0.2160  -1.9249
 WZ4  HO45  H  HOH1  0   0.464   9.3689   1.9112  -3.1668
 WZ4  H35   H  HCH1  0   0.210   6.7510   2.2064  -0.8860
 WZ4  HO35  H  HOH1  0   0.451   8.9412   2.5533  -0.2312
 WZ4  H25   H  HCH1  0   0.271   7.4479  -0.5696   0.1642
 WZ4  HN25  H  HNH1  0   0.397   5.5641   1.5040   1.1070
 WZ4  H85   H  HCH3  0   0.277   4.4212  -0.0571   3.6326
 WZ4  H85A  H  HCH3  0   0.257   5.9018   0.6164   4.3042
 WZ4  H85B  H  HCH3  0   0.243   4.9248   1.5687   3.1790

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
 WZ4  O21  C21   single  1.409  0.020  1.409
 WZ4  C21  C31   single  1.531  0.020  1.531
 WZ4  C21  C11   single  1.526  0.020  1.526
 WZ4  C31  O31   single  1.402  0.020  1.402
 WZ4  C31  C41   single  1.535  0.020  1.535
 WZ4  C41  O41   single  1.410  0.020  1.410
 WZ4  C41  C51   single  1.530  0.020  1.530
 WZ4  C51  C61   single  1.522  0.020  1.522
 WZ4  C51  O01   single  1.420  0.020  1.420
 WZ4  C61  O61   single  1.409  0.020  1.409
 WZ4  O01  C11   single  1.400  0.020  1.400
 WZ4  C11  S62   single  1.809  0.020  1.809
 WZ4  S62  C62   single  1.818  0.020  1.818
 WZ4  C62  C52   single  1.515  0.020  1.515
 WZ4  C52  O02   single  1.415  0.020  1.415
 WZ4  C52  C42   single  1.529  0.020  1.529
 WZ4  O02  C12   single  1.398  0.020  1.398
 WZ4  C42  O42   single  1.407  0.020  1.407
 WZ4  C42  C32   single  1.525  0.020  1.525
 WZ4  C32  O32   single  1.408  0.020  1.408
 WZ4  C32  C22   single  1.527  0.020  1.527
 WZ4  C22  O22   single  1.404  0.020  1.404
 WZ4  C22  C12   single  1.532  0.020  1.532
 WZ4  C12  O63   single  1.391  0.020  1.391
 WZ4  O63  C63   single  1.410  0.020  1.410
 WZ4  C63  C53   single  1.512  0.020  1.512
 WZ4  C53  C43   single  1.534  0.020  1.534
 WZ4  C53  O53   single  1.411  0.020  1.411
 WZ4  C43  O43   single  1.406  0.020  1.406
 WZ4  C43  C33   single  1.525  0.020  1.525
 WZ4  O53  C13   single  1.407  0.020  1.407
 WZ4  C13  O13   single  1.376  0.020  1.376
 WZ4  C13  C23   single  1.530  0.020  1.530
 WZ4  O13  C73   single  1.416  0.020  1.416
 WZ4  C23  O23   single  1.399  0.020  1.399
 WZ4  C23  C33   single  1.533  0.020  1.533
 WZ4  C33  O14   single  1.409  0.020  1.409
 WZ4  O14  C14   single  1.391  0.020  1.391
 WZ4  C14  O04   single  1.392  0.020  1.392
 WZ4  C14  C24   single  1.532  0.020  1.532
 WZ4  O04  C54   single  1.417  0.020  1.417
 WZ4  C54  C64   single  1.513  0.020  1.513
 WZ4  C54  C44   single  1.534  0.020  1.534
 WZ4  C64  O64   single  1.408  0.020  1.408
 WZ4  C44  O44   single  1.413  0.020  1.413
 WZ4  C44  C34   single  1.526  0.020  1.526
 WZ4  C34  O34   single  1.403  0.020  1.403
 WZ4  C34  C24   single  1.520  0.020  1.520
 WZ4  C24  O15   single  1.412  0.020  1.412
 WZ4  O15  C15   single  1.375  0.020  1.375
 WZ4  C15  O55   single  1.400  0.020  1.400
 WZ4  C15  C25   single  1.532  0.020  1.532
 WZ4  O55  C55   single  1.414  0.020  1.414
 WZ4  C55  C65   single  1.512  0.020  1.512
 WZ4  C55  C45   single  1.534  0.020  1.534
 WZ4  C65  O65   single  1.407  0.020  1.407
 WZ4  C45  O45   single  1.410  0.020  1.410
 WZ4  C45  C35   single  1.526  0.020  1.526
 WZ4  C35  O35   single  1.402  0.020  1.402
 WZ4  C35  C25   single  1.524  0.020  1.524
 WZ4  C25  N25   single  1.438  0.020  1.438
 WZ4  N25  C75   single  1.348  0.020  1.348
 WZ4  C75  O75   double  1.222  0.020  1.222
 WZ4  C75  C85   single  1.508  0.020  1.508
 WZ4  O21  HO21  single  0.850  0.020  0.980
 WZ4  C21  H21   single  0.970  0.020  1.090
 WZ4  C31  H31   single  0.970  0.020  1.090
 WZ4  O31  HO31  single  0.850  0.020  0.980
 WZ4  C41  H41   single  0.970  0.020  1.090
 WZ4  O41  HO41  single  0.850  0.020  0.980
 WZ4  C51  H51   single  0.970  0.020  1.090
 WZ4  C61  H61   single  0.970  0.020  1.090
 WZ4  C61  H61A  single  0.970  0.020  1.090
 WZ4  O61  HO61  single  0.850  0.020  0.980
 WZ4  C11  H11   single  0.970  0.020  1.090
 WZ4  C62  H62   single  0.970  0.020  1.090
 WZ4  C62  H62A  single  0.970  0.020  1.090
 WZ4  C52  H52   single  0.970  0.020  1.090
 WZ4  C42  H42   single  0.970  0.020  1.090
 WZ4  O42  HO42  single  0.850  0.020  0.980
 WZ4  C32  H32   single  0.970  0.020  1.090
 WZ4  O32  HO32  single  0.850  0.020  0.980
 WZ4  C22  H22   single  0.970  0.020  1.090
 WZ4  O22  HO22  single  0.850  0.020  0.980
 WZ4  C12  H12   single  0.970  0.020  1.090
 WZ4  C63  H63   single  0.970  0.020  1.090
 WZ4  C63  H63A  single  0.970  0.020  1.090
 WZ4  C53  H53   single  0.970  0.020  1.090
 WZ4  C43  H43   single  0.970  0.020  1.090
 WZ4  O43  HO43  single  0.850  0.020  0.980
 WZ4  C13  H13   single  0.970  0.020  1.090
 WZ4  C73  H73   single  0.970  0.020  1.090
 WZ4  C73  H73A  single  0.970  0.020  1.090
 WZ4  C73  H73B  single  0.970  0.020  1.090
 WZ4  C23  H23   single  0.970  0.020  1.090
 WZ4  O23  HO23  single  0.850  0.020  0.980
 WZ4  C33  H33   single  0.970  0.020  1.090
 WZ4  C14  H14   single  0.970  0.020  1.090
 WZ4  C54  H54   single  0.970  0.020  1.090
 WZ4  C64  H64   single  0.970  0.020  1.090
 WZ4  C64  H64A  single  0.970  0.020  1.090
 WZ4  O64  HO64  single  0.850  0.020  0.980
 WZ4  C44  H44   single  0.970  0.020  1.090
 WZ4  O44  HO44  single  0.850  0.020  0.980
 WZ4  C34  H34   single  0.970  0.020  1.090
 WZ4  O34  HO34  single  0.850  0.020  0.980
 WZ4  C24  H24   single  0.970  0.020  1.090
 WZ4  C15  H15   single  0.970  0.020  1.090
 WZ4  C55  H55   single  0.970  0.020  1.090
 WZ4  C65  H65   single  0.970  0.020  1.090
 WZ4  C65  H65A  single  0.970  0.020  1.090
 WZ4  O65  HO65  single  0.850  0.020  0.980
 WZ4  C45  H45   single  0.970  0.020  1.090
 WZ4  O45  HO45  single  0.850  0.020  0.980
 WZ4  C35  H35   single  0.970  0.020  1.090
 WZ4  O35  HO35  single  0.850  0.020  0.980
 WZ4  C25  H25   single  0.970  0.020  1.090
 WZ4  N25  HN25  single  0.860  0.020  1.020
 WZ4  C85  H85   single  0.970  0.020  1.090
 WZ4  C85  H85A  single  0.970  0.020  1.090
 WZ4  C85  H85B  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
 WZ4  HO21  O21  C21   108.96  3.000
 WZ4  H21   C21  C11   108.33  3.000
 WZ4  H21   C21  C31   108.13  3.000
 WZ4  C11   C21  C31   108.54  3.000
 WZ4  H21   C21  O21   110.52  3.000
 WZ4  C11   C21  O21   112.20  3.000
 WZ4  C31   C21  O21   109.02  3.000
 WZ4  H31   C31  C41   108.67  3.000
 WZ4  H31   C31  O31   110.73  3.000
 WZ4  C41   C31  O31   106.70  3.000
 WZ4  H31   C31  C21   108.37  3.000
 WZ4  C41   C31  C21   109.29  3.000
 WZ4  O31   C31  C21   113.00  3.000
 WZ4  HO31  O31  C31   111.44  3.000
 WZ4  H41   C41  C51   108.61  3.000
 WZ4  H41   C41  O41   110.84  3.000
 WZ4  C51   C41  O41   106.68  3.000
 WZ4  H41   C41  C31   108.10  3.000
 WZ4  C51   C41  C31   112.14  3.000
 WZ4  O41   C41  C31   110.48  3.000
 WZ4  HO41  O41  C41   108.52  3.000
 WZ4  H51   C51  O01   104.47  3.000
 WZ4  H51   C51  C61   106.79  3.000
 WZ4  O01   C51  C61   112.42  3.000
 WZ4  H51   C51  C41   106.96  3.000
 WZ4  O01   C51  C41   111.14  3.000
 WZ4  C61   C51  C41   114.31  3.000
 WZ4  H61A  C61  H61   106.56  3.000
 WZ4  H61A  C61  O61   111.48  3.000
 WZ4  H61   C61  O61   111.85  3.000
 WZ4  H61A  C61  C51   111.91  3.000
 WZ4  H61   C61  C51   107.44  3.000
 WZ4  O61   C61  C51   107.58  3.000
 WZ4  HO61  O61  C61   107.94  3.000
 WZ4  C11   O01  C51   114.70  3.000
 WZ4  H11   C11  S62   106.52  3.000
 WZ4  H11   C11  O01   112.19  3.000
 WZ4  S62   C11  O01   108.20  3.000
 WZ4  H11   C11  C21   109.33  3.000
 WZ4  S62   C11  C21   110.70  3.000
 WZ4  O01   C11  C21   109.85  3.000
 WZ4  C62   S62  C11    98.85  3.000
 WZ4  H62A  C62  H62   107.33  3.000
 WZ4  H62A  C62  C52   111.31  3.000
 WZ4  H62   C62  C52   110.36  3.000
 WZ4  H62A  C62  S62   107.59  3.000
 WZ4  H62   C62  S62   107.30  3.000
 WZ4  C52   C62  S62   112.72  3.000
 WZ4  H52   C52  C42   108.01  3.000
 WZ4  H52   C52  O02   110.22  3.000
 WZ4  C42   C52  O02   111.12  3.000
 WZ4  H52   C52  C62   109.51  3.000
 WZ4  C42   C52  C62   111.51  3.000
 WZ4  O02   C52  C62   106.47  3.000
 WZ4  C12   O02  C52   115.40  3.000
 WZ4  H42   C42  C32   108.86  3.000
 WZ4  H42   C42  O42   111.02  3.000
 WZ4  C32   C42  O42   111.44  3.000
 WZ4  H42   C42  C52   108.87  3.000
 WZ4  C32   C42  C52   109.87  3.000
 WZ4  O42   C42  C52   106.73  3.000
 WZ4  HO42  O42  C42   107.94  3.000
 WZ4  H32   C32  C22   107.66  3.000
 WZ4  H32   C32  O32   110.62  3.000
 WZ4  C22   C32  O32   112.60  3.000
 WZ4  H32   C32  C42   107.76  3.000
 WZ4  C22   C32  C42   110.66  3.000
 WZ4  O32   C32  C42   107.44  3.000
 WZ4  HO32  O32  C32   108.83  3.000
 WZ4  H22   C22  C12   108.27  3.000
 WZ4  H22   C22  O22   111.34  3.000
 WZ4  C12   C22  O22   110.51  3.000
 WZ4  H22   C22  C32   109.27  3.000
 WZ4  C12   C22  C32   108.81  3.000
 WZ4  O22   C22  C32   108.61  3.000
 WZ4  HO22  O22  C22   108.62  3.000
 WZ4  H12   C12  O63   111.08  3.000
 WZ4  H12   C12  C22   110.45  3.000
 WZ4  O63   C12  C22   106.78  3.000
 WZ4  H12   C12  O02   104.89  3.000
 WZ4  O63   C12  O02   112.65  3.000
 WZ4  C22   C12  O02   111.05  3.000
 WZ4  C63   O63  C12   116.16  3.000
 WZ4  H63A  C63  H63   107.66  3.000
 WZ4  H63A  C63  C53   110.15  3.000
 WZ4  H63   C63  C53   109.70  3.000
 WZ4  H63A  C63  O63   110.28  3.000
 WZ4  H63   C63  O63   111.68  3.000
 WZ4  C53   C63  O63   107.39  3.000
 WZ4  H53   C53  O53   110.22  3.000
 WZ4  H53   C53  C43   108.17  3.000
 WZ4  O53   C53  C43   109.40  3.000
 WZ4  H53   C53  C63   108.41  3.000
 WZ4  O53   C53  C63   107.41  3.000
 WZ4  C43   C53  C63   113.21  3.000
 WZ4  H43   C43  C33   109.42  3.000
 WZ4  H43   C43  O43   110.97  3.000
 WZ4  C33   C43  O43   107.63  3.000
 WZ4  H43   C43  C53   108.92  3.000
 WZ4  C33   C43  C53   108.38  3.000
 WZ4  O43   C43  C53   111.45  3.000
 WZ4  HO43  O43  C43   109.22  3.000
 WZ4  C13   O53  C53   113.10  3.000
 WZ4  H13   C13  C23   108.98  3.000
 WZ4  H13   C13  O13   110.85  3.000
 WZ4  C23   C13  O13   108.94  3.000
 WZ4  H13   C13  O53   109.20  3.000
 WZ4  C23   C13  O53   110.42  3.000
 WZ4  O13   C13  O53   108.46  3.000
 WZ4  C73   O13  C13   115.40  3.000
 WZ4  H73B  C73  H73A  108.71  3.000
 WZ4  H73B  C73  H73   108.48  3.000
 WZ4  H73A  C73  H73   108.46  3.000
 WZ4  H73B  C73  O13   111.25  3.000
 WZ4  H73A  C73  O13   107.03  3.000
 WZ4  H73   C73  O13   112.79  3.000
 WZ4  H23   C23  C33   107.87  3.000
 WZ4  H23   C23  O23   106.60  3.000
 WZ4  C33   C23  O23   113.01  3.000
 WZ4  H23   C23  C13   108.04  3.000
 WZ4  C33   C23  C13   107.89  3.000
 WZ4  O23   C23  C13   113.20  3.000
 WZ4  HO23  O23  C23   111.37  3.000
 WZ4  H33   C33  O14   110.64  3.000
 WZ4  H33   C33  C23   107.02  3.000
 WZ4  O14   C33  C23   110.30  3.000
 WZ4  H33   C33  C43   107.19  3.000
 WZ4  O14   C33  C43   109.02  3.000
 WZ4  C23   C33  C43   112.60  3.000
 WZ4  C14   O14  C33   115.89  3.000
 WZ4  H14   C14  C24   109.99  3.000
 WZ4  H14   C14  O04   104.83  3.000
 WZ4  C24   C14  O04   111.40  3.000
 WZ4  H14   C14  O14   110.45  3.000
 WZ4  C24   C14  O14   107.54  3.000
 WZ4  O04   C14  O14   112.64  3.000
 WZ4  C54   O04  C14   116.03  3.000
 WZ4  H54   C54  C44   108.31  3.000
 WZ4  H54   C54  C64   108.71  3.000
 WZ4  C44   C54  C64   111.49  3.000
 WZ4  H54   C54  O04   110.49  3.000
 WZ4  C44   C54  O04   110.81  3.000
 WZ4  C64   C54  O04   107.02  3.000
 WZ4  H64A  C64  H64   107.41  3.000
 WZ4  H64A  C64  O64   111.86  3.000
 WZ4  H64   C64  O64   111.20  3.000
 WZ4  H64A  C64  C54   108.76  3.000
 WZ4  H64   C64  C54   108.51  3.000
 WZ4  O64   C64  C54   109.02  3.000
 WZ4  HO64  O64  C64   107.97  3.000
 WZ4  H44   C44  C34   109.08  3.000
 WZ4  H44   C44  O44   110.87  3.000
 WZ4  C34   C44  O44   107.17  3.000
 WZ4  H44   C44  C54   109.00  3.000
 WZ4  C34   C44  C54   109.76  3.000
 WZ4  O44   C44  C54   110.93  3.000
 WZ4  HO44  O44  C44   109.08  3.000
 WZ4  H34   C34  C24   107.22  3.000
 WZ4  H34   C34  O34   110.75  3.000
 WZ4  C24   C34  O34   108.84  3.000
 WZ4  H34   C34  C44   107.79  3.000
 WZ4  C24   C34  C44   109.89  3.000
 WZ4  O34   C34  C44   112.23  3.000
 WZ4  HO34  O34  C34   107.49  3.000
 WZ4  H24   C24  O15   111.18  3.000
 WZ4  H24   C24  C34   110.13  3.000
 WZ4  O15   C24  C34   107.65  3.000
 WZ4  H24   C24  C14   109.39  3.000
 WZ4  O15   C24  C14   108.94  3.000
 WZ4  C34   C24  C14   109.51  3.000
 WZ4  C15   O15  C24   117.07  3.000
 WZ4  H15   C15  C25   108.55  3.000
 WZ4  H15   C15  O55   109.35  3.000
 WZ4  C25   C15  O55   110.83  3.000
 WZ4  H15   C15  O15   111.74  3.000
 WZ4  C25   C15  O15   108.46  3.000
 WZ4  O55   C15  O15   107.91  3.000
 WZ4  C55   O55  C15   113.17  3.000
 WZ4  H55   C55  C45   108.53  3.000
 WZ4  H55   C55  C65   109.03  3.000
 WZ4  C45   C55  C65   112.19  3.000
 WZ4  H55   C55  O55   110.03  3.000
 WZ4  C45   C55  O55   109.08  3.000
 WZ4  C65   C55  O55   107.97  3.000
 WZ4  H65A  C65  H65   107.13  3.000
 WZ4  H65A  C65  O65   112.02  3.000
 WZ4  H65   C65  O65   111.48  3.000
 WZ4  H65A  C65  C55   108.82  3.000
 WZ4  H65   C65  C55   108.34  3.000
 WZ4  O65   C65  C55   108.95  3.000
 WZ4  HO65  O65  C65   108.06  3.000
 WZ4  H45   C45  C35   108.50  3.000
 WZ4  H45   C45  O45   111.19  3.000
 WZ4  C35   C45  O45   106.99  3.000
 WZ4  H45   C45  C55   108.54  3.000
 WZ4  C35   C45  C55   109.69  3.000
 WZ4  O45   C45  C55   111.87  3.000
 WZ4  HO45  O45  C45   109.28  3.000
 WZ4  H35   C35  C25   108.07  3.000
 WZ4  H35   C35  O35   110.77  3.000
 WZ4  C25   C35  O35   108.23  3.000
 WZ4  H35   C35  C45   107.08  3.000
 WZ4  C25   C35  C45   110.55  3.000
 WZ4  O35   C35  C45   112.08  3.000
 WZ4  HO35  O35  C35   107.84  3.000
 WZ4  H25   C25  N25   108.73  3.000
 WZ4  H25   C25  C35   109.34  3.000
 WZ4  N25   C25  C35   110.61  3.000
 WZ4  H25   C25  C15   108.25  3.000
 WZ4  N25   C25  C15   110.43  3.000
 WZ4  C35   C25  C15   109.44  3.000
 WZ4  HN25  N25  C75   117.92  3.000
 WZ4  HN25  N25  C25   117.19  3.000
 WZ4  C75   N25  C25   124.86  3.000
 WZ4  C85   C75  O75   121.83  3.000
 WZ4  C85   C75  N25   114.84  3.000
 WZ4  O75   C75  N25   123.32  3.000
 WZ4  H85B  C85  H85A  108.57  3.000
 WZ4  H85B  C85  H85   107.95  3.000
 WZ4  H85A  C85  H85   107.76  3.000
 WZ4  H85B  C85  C75   113.64  3.000
 WZ4  H85A  C85  C75   109.51  3.000
 WZ4  H85   C85  C75   109.25  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
 WZ4  CONST_01  O75   C75  N25  C25     0.00   0.0  0
 WZ4  CONST_02  C85   C75  N25  C25   180.00   0.0  0
 WZ4  CONST_03  HN25  N25  C75  O75   180.00   0.0  0
 WZ4  Var_01    C52   C62  S62  C11    92.95  30.0  3
 WZ4  Var_02    C53   C63  O63  C12  -164.91  30.0  3
 WZ4  Var_03    H73   C73  O13  C13    69.00  30.0  3
 WZ4  Var_04    H85   C85  C75  N25   113.35  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
 WZ4  chir_01  C21  O21  C31  C11  negativ
 WZ4  chir_02  C31  O31  C21  C41  positiv
 WZ4  chir_03  C41  O41  C51  C31  positiv
 WZ4  chir_04  C51  O01  C41  C61  negativ
 WZ4  chir_05  C11  S62  O01  C21  negativ
 WZ4  chir_06  C52  O02  C42  C62  negativ
 WZ4  chir_07  C42  O42  C52  C32  positiv
 WZ4  chir_08  C32  O32  C42  C22  negativ
 WZ4  chir_09  C22  O22  C32  C12  negativ
 WZ4  chir_10  C12  O63  O02  C22  negativ
 WZ4  chir_11  C53  O53  C43  C63  negativ
 WZ4  chir_12  C43  O43  C53  C33  positiv
 WZ4  chir_13  C13  O13  O53  C23  positiv
 WZ4  chir_14  C23  O23  C13  C33  positiv
 WZ4  chir_15  C33  O14  C43  C23  negativ
 WZ4  chir_16  C14  O14  O04  C24  negativ
 WZ4  chir_17  C54  O04  C64  C44  positiv
 WZ4  chir_18  C44  O44  C54  C34  positiv
 WZ4  chir_19  C34  O34  C24  C44  positiv
 WZ4  chir_20  C24  O15  C34  C14  negativ
 WZ4  chir_21  C15  O15  O55  C25  positiv
 WZ4  chir_22  C55  O55  C45  C65  negativ
 WZ4  chir_23  C45  O45  C55  C35  positiv
 WZ4  chir_24  C35  O35  C45  C25  negativ
 WZ4  chir_25  C25  N25  C35  C15  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
 WZ4  plan-1  C25   0.020
 WZ4  plan-1  N25   0.020
 WZ4  plan-1  C75   0.020
 WZ4  plan-1  O75   0.020
 WZ4  plan-1  C85   0.020
 WZ4  plan-1  HN25  0.020

