# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jul  9 08:51:08 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)-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](CO[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
 WZ5  WZ5  'methyl 2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranoside'  ligand  117  60  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WZ5
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
 WZ5  O21   O  OH1   0  -0.672  -4.3272   3.6958  -1.8990
 WZ5  C21   C  CH1   0  -0.012  -4.2068   2.3248  -1.6175
 WZ5  C31   C  CH1   0  -0.028  -2.9863   2.1081  -0.7303
 WZ5  O31   O  OH1   0  -0.710  -1.7936   2.5816  -1.3120
 WZ5  C41   C  CH1   0   0.015  -3.1793   2.8041   0.6104
 WZ5  O41   O  OH1   0  -0.674  -2.1412   2.4618   1.5037
 WZ5  C51   C  CH1   0  -0.014  -4.4985   2.3795   1.2652
 WZ5  C61   C  CH2   0  -0.162  -4.8215   3.2743   2.4434
 WZ5  O61   O  OH1   0  -0.669  -5.9576   2.7771   3.1101
 WZ5  O01   O  O2    0  -0.499  -5.5872   2.4740   0.3592
 WZ5  C11   C  CH1   0   0.240  -5.4323   1.8052  -0.8567
 WZ5  O62   O  O2    0  -0.495  -5.2193   0.4425  -0.7098
 WZ5  C62   C  CH2   0  -0.157  -6.2660  -0.3646  -0.2154
 WZ5  C52   C  CH1   0  -0.038  -5.6092  -1.5535   0.4574
 WZ5  O02   O  O2    0  -0.488  -5.1409  -1.1076   1.7203
 WZ5  C42   C  CH1   0   0.036  -6.5314  -2.7556   0.6376
 WZ5  O42   O  OH1   0  -0.674  -6.9025  -3.2018  -0.6452
 WZ5  C32   C  CH1   0  -0.003  -5.7684  -3.8404   1.3940
 WZ5  O32   O  OH1   0  -0.673  -6.6408  -4.9303   1.5791
 WZ5  C22   C  CH1   0  -0.028  -5.2154  -3.3043   2.7124
 WZ5  O22   O  OH1   0  -0.669  -6.3007  -3.0060   3.5539
 WZ5  C12   C  CH1   0   0.243  -4.3939  -2.0384   2.4433
 WZ5  O63   O  O2    0  -0.503  -3.2266  -2.4157   1.7817
 WZ5  C63   C  CH2   0  -0.167  -2.2656  -1.3895   1.6420
 WZ5  C53   C  CH1   0  -0.029  -1.3775  -1.6960   0.4558
 WZ5  C43   C  CH1   0   0.015  -0.2716  -0.6415   0.3061
 WZ5  O43   O  OH1   0  -0.664   0.6511  -0.7335   1.3685
 WZ5  O53   O  O2    0  -0.480  -2.1845  -1.7103  -0.6980
 WZ5  C13   C  CH1   0   0.310  -1.4837  -2.0879  -1.8498
 WZ5  O13   O  O2    0  -0.499  -2.3646  -2.1590  -2.9047
 WZ5  C73   C  CH3   0  -0.412  -3.3172  -3.2025  -2.8298
 WZ5  C23   C  CH1   0  -0.009  -0.4157  -1.0523  -2.1992
 WZ5  O23   O  OH1   0  -0.676  -0.9908   0.1843  -2.5501
 WZ5  C33   C  CH1   0   0.004   0.4951  -0.8700  -0.9926
 WZ5  O14   O  O2    0  -0.500   1.3634   0.2161  -1.2222
 WZ5  C14   C  CH1   0   0.265   2.7180  -0.0202  -0.9999
 WZ5  O04   O  O2    0  -0.480   3.2887  -0.8210  -1.9842
 WZ5  C54   C  CH1   0  -0.009   3.3042  -0.2885  -3.2965
 WZ5  C64   C  CH2   0  -0.169   4.0214  -1.2937  -4.1703
 WZ5  O64   O  OH1   0  -0.669   3.2890  -2.4958  -4.1864
 WZ5  C44   C  CH1   0  -0.014   4.0022   1.0776  -3.3273
 WZ5  O44   O  OH1   0  -0.676   3.8402   1.6978  -4.5871
 WZ5  C34   C  CH1   0   0.025   3.3769   2.0049  -2.2892
 WZ5  O34   O  OH1   0  -0.668   4.0424   3.2377  -2.2112
 WZ5  C24   C  CH1   0  -0.047   3.4040   1.3456  -0.9213
 WZ5  O15   O  O2    0  -0.488   4.7542   1.1593  -0.5550
 WZ5  C15   C  CH1   0   0.338   5.0202   1.0356   0.7881
 WZ5  O55   O  O2    0  -0.485   5.4066   2.2935   1.2669
 WZ5  C55   C  CH1   0  -0.024   5.6713   2.3069   2.6550
 WZ5  C65   C  CH2   0  -0.161   5.9682   3.7346   3.0573
 WZ5  O65   O  OH1   0  -0.668   4.8183   4.5176   2.8493
 WZ5  C45   C  CH1   0  -0.003   6.8461   1.3695   2.9572
 WZ5  O45   O  OH1   0  -0.673   7.0831   1.2571   4.3432
 WZ5  C35   C  CH1   0   0.035   6.5427  -0.0352   2.4421
 WZ5  O35   O  OH1   0  -0.663   7.6466  -0.8894   2.5759
 WZ5  C25   C  CH1   0  -0.155   6.1498   0.0171   0.9710
 WZ5  N25   N  NH1   0  -0.637   5.7437  -1.2798   0.4980
 WZ5  C75   C  C     0   0.549   6.0938  -1.7980  -0.6974
 WZ5  C85   C  CH3   0  -0.793   5.5022  -3.1510  -1.0034
 WZ5  O75   O  O     0  -0.502   6.8456  -1.2333  -1.4777
 WZ5  HO21  H  HOH1  0   0.453  -5.0367   3.8188  -2.5370
 WZ5  H21   H  HCH1  0   0.220  -4.0982   1.7368  -2.5398
 WZ5  H31   H  HCH1  0   0.245  -2.9126   1.0307  -0.5425
 WZ5  HO31  H  HOH1  0   0.460  -1.3634   1.8252  -1.7404
 WZ5  H41   H  HCH1  0   0.210  -3.1994   3.8920   0.4462
 WZ5  HO41  H  HOH1  0   0.449  -1.3156   2.7744   1.1195
 WZ5  H51   H  HCH1  0   0.246  -4.3942   1.3460   1.6200
 WZ5  H61   H  HCH2  0   0.205  -3.9469   3.3007   3.1030
 WZ5  H61A  H  HCH2  0   0.192  -4.9794   4.2986   2.0765
 WZ5  HO61  H  HOH1  0   0.453  -6.1416   3.3607   3.8512
 WZ5  H11   H  HCH1  0   0.229  -6.3583   2.0125  -1.4133
 WZ5  H62   H  HCH2  0   0.219  -6.8971   0.1686   0.5041
 WZ5  H62A  H  HCH2  0   0.227  -6.9046  -0.6970  -1.0404
 WZ5  H52   H  HCH1  0   0.255  -4.7662  -1.8666  -0.1718
 WZ5  H42   H  HCH1  0   0.212  -7.4148  -2.4543   1.2202
 WZ5  HO42  H  HOH1  0   0.451  -7.3903  -4.0257  -0.5417
 WZ5  H32   H  HCH1  0   0.227  -4.9123  -4.1332   0.7707
 WZ5  HO32  H  HOH1  0   0.457  -6.1172  -5.7269   1.7056
 WZ5  H22   H  HCH1  0   0.231  -4.5576  -4.0594   3.1653
 WZ5  HO22  H  HOH1  0   0.455  -5.9651  -2.8288   4.4378
 WZ5  H12   H  HCH1  0   0.232  -4.1574  -1.5374   3.3931
 WZ5  H63   H  HCH2  0   0.232  -2.7348  -0.4121   1.4892
 WZ5  H63A  H  HCH2  0   0.224  -1.6518  -1.3235   2.5479
 WZ5  H53   H  HCH1  0   0.229  -0.9029  -2.6814   0.6002
 WZ5  H43   H  HCH1  0   0.226  -0.7319   0.3534   0.2766
 WZ5  HO43  H  HOH1  0   0.459   0.4587  -0.0555   2.0206
 WZ5  H13   H  HCH1  0   0.193  -0.9909  -3.0648  -1.6780
 WZ5  H73   H  HCH3  0   0.241  -3.7872  -3.2797  -3.8084
 WZ5  H73A  H  HCH3  0   0.213  -2.8409  -4.1605  -2.5976
 WZ5  H73B  H  HCH3  0   0.224  -4.0932  -3.0091  -2.0860
 WZ5  H23   H  HCH1  0   0.239   0.1845  -1.4464  -3.0312
 WZ5  HO23  H  HOH1  0   0.463  -1.6670   0.0256  -3.2191
 WZ5  H33   H  HCH1  0   0.247   1.0598  -1.8076  -0.8904
 WZ5  H14   H  HCH1  0   0.230   2.8675  -0.5746  -0.0665
 WZ5  H54   H  HCH1  0   0.224   2.2784  -0.1571  -3.6708
 WZ5  H64   H  HCH2  0   0.204   4.1179  -0.8724  -5.1788
 WZ5  H64A  H  HCH2  0   0.202   5.0367  -1.4395  -3.7775
 WZ5  HO64  H  HOH1  0   0.455   3.7662  -3.1256  -4.7339
 WZ5  H44   H  HCH1  0   0.233   5.0657   0.9417  -3.0918
 WZ5  HO44  H  HOH1  0   0.460   4.5914   1.4800  -5.1448
 WZ5  H34   H  HCH1  0   0.223   2.3198   2.1492  -2.5594
 WZ5  HO34  H  HOH1  0   0.448   4.0383   3.6241  -3.0934
 WZ5  H24   H  HCH1  0   0.257   2.8785   1.9752  -0.1923
 WZ5  H15   H  HCH1  0   0.183   4.1325   0.6883   1.3504
 WZ5  H55   H  HCH1  0   0.223   4.7892   1.9542   3.2152
 WZ5  H65   H  HCH2  0   0.204   6.2727   3.7403   4.1102
 WZ5  H65A  H  HCH2  0   0.201   6.8244   4.0981   2.4721
 WZ5  HO65  H  HOH1  0   0.457   5.0119   5.4121   3.1436
 WZ5  H45   H  HCH1  0   0.230   7.7373   1.7429   2.4323
 WZ5  HO45  H  HOH1  0   0.464   7.7251   1.9214   4.6082
 WZ5  H35   H  HCH1  0   0.210   5.6814  -0.4176   3.0184
 WZ5  HO35  H  HOH1  0   0.451   7.9035  -0.8940   3.5044
 WZ5  H25   H  HCH1  0   0.271   7.0081   0.3466   0.3791
 WZ5  HN25  H  HNH1  0   0.397   5.1276  -1.8185   1.0859
 WZ5  H85   H  HCH3  0   0.278   4.7645  -3.0430  -1.7979
 WZ5  H85A  H  HCH3  0   0.256   6.2853  -3.8167  -1.3640
 WZ5  H85B  H  HCH3  0   0.243   5.0140  -3.6176  -0.1492

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
 WZ5  O21  C21   single  1.405  0.020  1.405
 WZ5  C21  C31   single  1.524  0.020  1.524
 WZ5  C21  C11   single  1.533  0.020  1.533
 WZ5  C31  O31   single  1.409  0.020  1.409
 WZ5  C31  C41   single  1.523  0.020  1.523
 WZ5  C41  O41   single  1.412  0.020  1.412
 WZ5  C41  C51   single  1.533  0.020  1.533
 WZ5  C51  C61   single  1.514  0.020  1.514
 WZ5  C51  O01   single  1.420  0.020  1.420
 WZ5  C61  O61   single  1.408  0.020  1.408
 WZ5  O01  C11   single  1.396  0.020  1.396
 WZ5  C11  O62   single  1.387  0.020  1.387
 WZ5  O62  C62   single  1.411  0.020  1.411
 WZ5  C62  C52   single  1.516  0.020  1.516
 WZ5  C52  O02   single  1.419  0.020  1.419
 WZ5  C52  C42   single  1.526  0.020  1.526
 WZ5  O02  C12   single  1.395  0.020  1.395
 WZ5  C42  O42   single  1.408  0.020  1.408
 WZ5  C42  C32   single  1.527  0.020  1.527
 WZ5  C32  O32   single  1.408  0.020  1.408
 WZ5  C32  C22   single  1.527  0.020  1.527
 WZ5  C22  O22   single  1.405  0.020  1.405
 WZ5  C22  C12   single  1.533  0.020  1.533
 WZ5  C12  O63   single  1.394  0.020  1.394
 WZ5  O63  C63   single  1.413  0.020  1.413
 WZ5  C63  C53   single  1.513  0.020  1.513
 WZ5  C53  C43   single  1.535  0.020  1.535
 WZ5  C53  O53   single  1.408  0.020  1.408
 WZ5  C43  O43   single  1.410  0.020  1.410
 WZ5  C43  C33   single  1.525  0.020  1.525
 WZ5  O53  C13   single  1.400  0.020  1.400
 WZ5  C13  O13   single  1.376  0.020  1.376
 WZ5  C13  C23   single  1.528  0.020  1.528
 WZ5  O13  C73   single  1.415  0.020  1.415
 WZ5  C23  O23   single  1.408  0.020  1.408
 WZ5  C23  C33   single  1.523  0.020  1.523
 WZ5  C33  O14   single  1.409  0.020  1.409
 WZ5  O14  C14   single  1.393  0.020  1.393
 WZ5  C14  O04   single  1.391  0.020  1.391
 WZ5  C14  C24   single  1.530  0.020  1.530
 WZ5  O04  C54   single  1.416  0.020  1.416
 WZ5  C54  C64   single  1.513  0.020  1.513
 WZ5  C54  C44   single  1.534  0.020  1.534
 WZ5  C64  O64   single  1.408  0.020  1.408
 WZ5  C44  O44   single  1.413  0.020  1.413
 WZ5  C44  C34   single  1.526  0.020  1.526
 WZ5  C34  O34   single  1.403  0.020  1.403
 WZ5  C34  C24   single  1.519  0.020  1.519
 WZ5  C24  O15   single  1.411  0.020  1.411
 WZ5  O15  C15   single  1.375  0.020  1.375
 WZ5  C15  O55   single  1.400  0.020  1.400
 WZ5  C15  C25   single  1.532  0.020  1.532
 WZ5  O55  C55   single  1.413  0.020  1.413
 WZ5  C55  C65   single  1.513  0.020  1.513
 WZ5  C55  C45   single  1.533  0.020  1.533
 WZ5  C65  O65   single  1.407  0.020  1.407
 WZ5  C45  O45   single  1.411  0.020  1.411
 WZ5  C45  C35   single  1.527  0.020  1.527
 WZ5  C35  O35   single  1.402  0.020  1.402
 WZ5  C35  C25   single  1.524  0.020  1.524
 WZ5  C25  N25   single  1.439  0.020  1.439
 WZ5  N25  C75   single  1.349  0.020  1.349
 WZ5  C75  C85   single  1.508  0.020  1.508
 WZ5  C75  O75   double  1.222  0.020  1.222
 WZ5  O21  HO21  single  0.850  0.020  0.980
 WZ5  C21  H21   single  0.970  0.020  1.090
 WZ5  C31  H31   single  0.970  0.020  1.090
 WZ5  O31  HO31  single  0.850  0.020  0.980
 WZ5  C41  H41   single  0.970  0.020  1.090
 WZ5  O41  HO41  single  0.850  0.020  0.980
 WZ5  C51  H51   single  0.970  0.020  1.090
 WZ5  C61  H61   single  0.970  0.020  1.090
 WZ5  C61  H61A  single  0.970  0.020  1.090
 WZ5  O61  HO61  single  0.850  0.020  0.980
 WZ5  C11  H11   single  0.970  0.020  1.090
 WZ5  C62  H62   single  0.970  0.020  1.090
 WZ5  C62  H62A  single  0.970  0.020  1.090
 WZ5  C52  H52   single  0.970  0.020  1.090
 WZ5  C42  H42   single  0.970  0.020  1.090
 WZ5  O42  HO42  single  0.850  0.020  0.980
 WZ5  C32  H32   single  0.970  0.020  1.090
 WZ5  O32  HO32  single  0.850  0.020  0.980
 WZ5  C22  H22   single  0.970  0.020  1.090
 WZ5  O22  HO22  single  0.850  0.020  0.980
 WZ5  C12  H12   single  0.970  0.020  1.090
 WZ5  C63  H63   single  0.970  0.020  1.090
 WZ5  C63  H63A  single  0.970  0.020  1.090
 WZ5  C53  H53   single  0.970  0.020  1.090
 WZ5  C43  H43   single  0.970  0.020  1.090
 WZ5  O43  HO43  single  0.850  0.020  0.980
 WZ5  C13  H13   single  0.970  0.020  1.090
 WZ5  C73  H73   single  0.970  0.020  1.090
 WZ5  C73  H73A  single  0.970  0.020  1.090
 WZ5  C73  H73B  single  0.970  0.020  1.090
 WZ5  C23  H23   single  0.970  0.020  1.090
 WZ5  O23  HO23  single  0.850  0.020  0.980
 WZ5  C33  H33   single  0.970  0.020  1.090
 WZ5  C14  H14   single  0.970  0.020  1.090
 WZ5  C54  H54   single  0.970  0.020  1.090
 WZ5  C64  H64   single  0.970  0.020  1.090
 WZ5  C64  H64A  single  0.970  0.020  1.090
 WZ5  O64  HO64  single  0.850  0.020  0.980
 WZ5  C44  H44   single  0.970  0.020  1.090
 WZ5  O44  HO44  single  0.850  0.020  0.980
 WZ5  C34  H34   single  0.970  0.020  1.090
 WZ5  O34  HO34  single  0.850  0.020  0.980
 WZ5  C24  H24   single  0.970  0.020  1.090
 WZ5  C15  H15   single  0.970  0.020  1.090
 WZ5  C55  H55   single  0.970  0.020  1.090
 WZ5  C65  H65   single  0.970  0.020  1.090
 WZ5  C65  H65A  single  0.970  0.020  1.090
 WZ5  O65  HO65  single  0.850  0.020  0.980
 WZ5  C45  H45   single  0.970  0.020  1.090
 WZ5  O45  HO45  single  0.850  0.020  0.980
 WZ5  C35  H35   single  0.970  0.020  1.090
 WZ5  O35  HO35  single  0.850  0.020  0.980
 WZ5  C25  H25   single  0.970  0.020  1.090
 WZ5  N25  HN25  single  0.860  0.020  1.020
 WZ5  C85  H85   single  0.970  0.020  1.090
 WZ5  C85  H85A  single  0.970  0.020  1.090
 WZ5  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
 WZ5  HO21  O21  C21   108.72  3.000
 WZ5  H21   C21  C11   108.31  3.000
 WZ5  H21   C21  C31   109.46  3.000
 WZ5  C11   C21  C31   107.64  3.000
 WZ5  H21   C21  O21   111.25  3.000
 WZ5  C11   C21  O21   111.21  3.000
 WZ5  C31   C21  O21   108.90  3.000
 WZ5  H31   C31  C41   107.87  3.000
 WZ5  H31   C31  O31   110.13  3.000
 WZ5  C41   C31  O31   108.49  3.000
 WZ5  H31   C31  C21   107.06  3.000
 WZ5  C41   C31  C21   110.24  3.000
 WZ5  O31   C31  C21   112.94  3.000
 WZ5  HO31  O31  C31   107.20  3.000
 WZ5  H41   C41  C51   108.77  3.000
 WZ5  H41   C41  O41   110.34  3.000
 WZ5  C51   C41  O41   107.18  3.000
 WZ5  H41   C41  C31   108.83  3.000
 WZ5  C51   C41  C31   111.01  3.000
 WZ5  O41   C41  C31   110.68  3.000
 WZ5  HO41  O41  C41   107.42  3.000
 WZ5  H51   C51  O01   109.99  3.000
 WZ5  H51   C51  C61   108.97  3.000
 WZ5  O01   C51  C61   107.08  3.000
 WZ5  H51   C51  C41   108.49  3.000
 WZ5  O01   C51  C41   111.66  3.000
 WZ5  C61   C51  C41   110.63  3.000
 WZ5  H61A  C61  H61   107.04  3.000
 WZ5  H61A  C61  O61   111.79  3.000
 WZ5  H61   C61  O61   111.56  3.000
 WZ5  H61A  C61  C51   108.75  3.000
 WZ5  H61   C61  C51   108.20  3.000
 WZ5  O61   C61  C51   109.38  3.000
 WZ5  HO61  O61  C61   107.77  3.000
 WZ5  C11   O01  C51   116.03  3.000
 WZ5  H11   C11  O62   111.59  3.000
 WZ5  H11   C11  O01   104.89  3.000
 WZ5  O62   C11  O01   113.29  3.000
 WZ5  H11   C11  C21   110.97  3.000
 WZ5  O62   C11  C21   105.23  3.000
 WZ5  O01   C11  C21   111.01  3.000
 WZ5  C62   O62  C11   119.02  3.000
 WZ5  H62A  C62  H62   107.86  3.000
 WZ5  H62A  C62  C52   110.42  3.000
 WZ5  H62   C62  C52   109.86  3.000
 WZ5  H62A  C62  O62   110.02  3.000
 WZ5  H62   C62  O62   112.27  3.000
 WZ5  C52   C62  O62   106.42  3.000
 WZ5  H52   C52  C42   107.89  3.000
 WZ5  H52   C52  O02   110.28  3.000
 WZ5  C42   C52  O02   110.00  3.000
 WZ5  H52   C52  C62   107.58  3.000
 WZ5  C42   C52  C62   114.11  3.000
 WZ5  O02   C52  C62   106.95  3.000
 WZ5  C12   O02  C52   115.36  3.000
 WZ5  H42   C42  C32   109.47  3.000
 WZ5  H42   C42  O42   110.95  3.000
 WZ5  C32   C42  O42   110.97  3.000
 WZ5  H42   C42  C52   109.40  3.000
 WZ5  C32   C42  C52   108.44  3.000
 WZ5  O42   C42  C52   107.54  3.000
 WZ5  HO42  O42  C42   107.86  3.000
 WZ5  H32   C32  C22   107.53  3.000
 WZ5  H32   C32  O32   110.55  3.000
 WZ5  C22   C32  O32   112.50  3.000
 WZ5  H32   C32  C42   107.31  3.000
 WZ5  C22   C32  C42   111.06  3.000
 WZ5  O32   C32  C42   107.78  3.000
 WZ5  HO32  O32  C32   108.73  3.000
 WZ5  H22   C22  C12   108.60  3.000
 WZ5  H22   C22  O22   111.18  3.000
 WZ5  C12   C22  O22   110.10  3.000
 WZ5  H22   C22  C32   109.34  3.000
 WZ5  C12   C22  C32   109.42  3.000
 WZ5  O22   C22  C32   108.17  3.000
 WZ5  HO22  O22  C22   108.65  3.000
 WZ5  H12   C12  O63   110.69  3.000
 WZ5  H12   C12  C22   109.87  3.000
 WZ5  O63   C12  C22   107.97  3.000
 WZ5  H12   C12  O02   105.00  3.000
 WZ5  O63   C12  O02   112.52  3.000
 WZ5  C22   C12  O02   110.79  3.000
 WZ5  C63   O63  C12   114.83  3.000
 WZ5  H63A  C63  H63   107.55  3.000
 WZ5  H63A  C63  C53   109.35  3.000
 WZ5  H63   C63  C53   108.84  3.000
 WZ5  H63A  C63  O63   110.05  3.000
 WZ5  H63   C63  O63   111.76  3.000
 WZ5  C53   C63  O63   109.24  3.000
 WZ5  H53   C53  O53   110.17  3.000
 WZ5  H53   C53  C43   108.44  3.000
 WZ5  O53   C53  C43   109.87  3.000
 WZ5  H53   C53  C63   109.31  3.000
 WZ5  O53   C53  C63   107.94  3.000
 WZ5  C43   C53  C63   111.10  3.000
 WZ5  H43   C43  C33   108.90  3.000
 WZ5  H43   C43  O43   110.75  3.000
 WZ5  C33   C43  O43   107.63  3.000
 WZ5  H43   C43  C53   108.86  3.000
 WZ5  C33   C43  C53   110.01  3.000
 WZ5  O43   C43  C53   110.67  3.000
 WZ5  HO43  O43  C43   109.53  3.000
 WZ5  C13   O53  C53   112.96  3.000
 WZ5  H13   C13  C23   108.79  3.000
 WZ5  H13   C13  O13   110.99  3.000
 WZ5  C23   C13  O13   107.89  3.000
 WZ5  H13   C13  O53   109.45  3.000
 WZ5  C23   C13  O53   110.80  3.000
 WZ5  O13   C13  O53   108.91  3.000
 WZ5  C73   O13  C13   115.37  3.000
 WZ5  H73B  C73  H73A  108.64  3.000
 WZ5  H73B  C73  H73   108.54  3.000
 WZ5  H73A  C73  H73   108.45  3.000
 WZ5  H73B  C73  O13   112.57  3.000
 WZ5  H73A  C73  O13   111.33  3.000
 WZ5  H73   C73  O13   107.19  3.000
 WZ5  H23   C23  C33   108.43  3.000
 WZ5  H23   C23  O23   110.44  3.000
 WZ5  C33   C23  O23   109.67  3.000
 WZ5  H23   C23  C13   108.17  3.000
 WZ5  C33   C23  C13   108.55  3.000
 WZ5  O23   C23  C13   111.51  3.000
 WZ5  HO23  O23  C23   108.34  3.000
 WZ5  H33   C33  O14   110.85  3.000
 WZ5  H33   C33  C23   106.19  3.000
 WZ5  O14   C33  C23   109.37  3.000
 WZ5  H33   C33  C43   107.86  3.000
 WZ5  O14   C33  C43   109.45  3.000
 WZ5  C23   C33  C43   113.08  3.000
 WZ5  C14   O14  C33   116.26  3.000
 WZ5  H14   C14  C24   110.28  3.000
 WZ5  H14   C14  O04   104.80  3.000
 WZ5  C24   C14  O04   111.48  3.000
 WZ5  H14   C14  O14   110.76  3.000
 WZ5  C24   C14  O14   107.02  3.000
 WZ5  O04   C14  O14   112.55  3.000
 WZ5  C54   O04  C14   116.33  3.000
 WZ5  H54   C54  C44   108.12  3.000
 WZ5  H54   C54  C64   108.97  3.000
 WZ5  C44   C54  C64   111.37  3.000
 WZ5  H54   C54  O04   110.49  3.000
 WZ5  C44   C54  O04   111.00  3.000
 WZ5  C64   C54  O04   106.89  3.000
 WZ5  H64A  C64  H64   107.36  3.000
 WZ5  H64A  C64  O64   111.81  3.000
 WZ5  H64   C64  O64   111.29  3.000
 WZ5  H64A  C64  C54   108.65  3.000
 WZ5  H64   C64  C54   108.51  3.000
 WZ5  O64   C64  C54   109.11  3.000
 WZ5  HO64  O64  C64   107.92  3.000
 WZ5  H44   C44  C34   109.05  3.000
 WZ5  H44   C44  O44   110.89  3.000
 WZ5  C34   C44  O44   107.02  3.000
 WZ5  H44   C44  C54   109.03  3.000
 WZ5  C34   C44  C54   109.93  3.000
 WZ5  O44   C44  C54   110.88  3.000
 WZ5  HO44  O44  C44   109.16  3.000
 WZ5  H34   C34  C24   107.17  3.000
 WZ5  H34   C34  O34   110.73  3.000
 WZ5  C24   C34  O34   108.84  3.000
 WZ5  H34   C34  C44   107.84  3.000
 WZ5  C24   C34  C44   109.98  3.000
 WZ5  O34   C34  C44   112.17  3.000
 WZ5  HO34  O34  C34   107.44  3.000
 WZ5  H24   C24  O15   111.19  3.000
 WZ5  H24   C24  C34   109.92  3.000
 WZ5  O15   C24  C34   107.95  3.000
 WZ5  H24   C24  C14   109.36  3.000
 WZ5  O15   C24  C14   108.92  3.000
 WZ5  C34   C24  C14   109.46  3.000
 WZ5  C15   O15  C24   116.78  3.000
 WZ5  H15   C15  C25   108.79  3.000
 WZ5  H15   C15  O55   109.24  3.000
 WZ5  C25   C15  O55   110.67  3.000
 WZ5  H15   C15  O15   111.68  3.000
 WZ5  C25   C15  O15   108.61  3.000
 WZ5  O55   C15  O15   107.86  3.000
 WZ5  C55   O55  C15   113.33  3.000
 WZ5  H55   C55  C45   108.50  3.000
 WZ5  H55   C55  C65   108.89  3.000
 WZ5  C45   C55  C65   111.98  3.000
 WZ5  H55   C55  O55   110.25  3.000
 WZ5  C45   C55  O55   109.35  3.000
 WZ5  C65   C55  O55   107.87  3.000
 WZ5  H65A  C65  H65   107.06  3.000
 WZ5  H65A  C65  O65   111.96  3.000
 WZ5  H65   C65  O65   111.48  3.000
 WZ5  H65A  C65  C55   108.88  3.000
 WZ5  H65   C65  C55   108.35  3.000
 WZ5  O65   C65  C55   109.01  3.000
 WZ5  HO65  O65  C65   107.95  3.000
 WZ5  H45   C45  C35   108.21  3.000
 WZ5  H45   C45  O45   111.09  3.000
 WZ5  C35   C45  O45   106.95  3.000
 WZ5  H45   C45  C55   108.63  3.000
 WZ5  C35   C45  C55   110.11  3.000
 WZ5  O45   C45  C55   111.79  3.000
 WZ5  HO45  O45  C45   109.15  3.000
 WZ5  H35   C35  C25   108.34  3.000
 WZ5  H35   C35  O35   110.68  3.000
 WZ5  C25   C35  O35   108.42  3.000
 WZ5  H35   C35  C45   107.31  3.000
 WZ5  C25   C35  C45   110.21  3.000
 WZ5  O35   C35  C45   111.83  3.000
 WZ5  HO35  O35  C35   107.75  3.000
 WZ5  H25   C25  N25   108.37  3.000
 WZ5  H25   C25  C35   109.30  3.000
 WZ5  N25   C25  C35   111.06  3.000
 WZ5  H25   C25  C15   108.29  3.000
 WZ5  N25   C25  C15   110.60  3.000
 WZ5  C35   C25  C15   109.16  3.000
 WZ5  HN25  N25  C75   118.05  3.000
 WZ5  HN25  N25  C25   117.56  3.000
 WZ5  C75   N25  C25   124.34  3.000
 WZ5  O75   C75  C85   121.76  3.000
 WZ5  O75   C75  N25   123.23  3.000
 WZ5  C85   C75  N25   115.00  3.000
 WZ5  H85B  C85  H85A  108.67  3.000
 WZ5  H85B  C85  H85   108.11  3.000
 WZ5  H85A  C85  H85   107.82  3.000
 WZ5  H85B  C85  C75   113.65  3.000
 WZ5  H85A  C85  C75   109.48  3.000
 WZ5  H85   C85  C75   108.94  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
 WZ5  CONST_01  C85   C75  N25  C25   180.00   0.0  0
 WZ5  CONST_02  O75   C75  N25  C25     0.00   0.0  0
 WZ5  CONST_03  HN25  N25  C75  C85     0.00   0.0  0
 WZ5  Var_01    C52   C62  O62  C11  -152.94  30.0  3
 WZ5  Var_02    C53   C63  O63  C12  -155.56  30.0  3
 WZ5  Var_03    H73   C73  O13  C13  -167.49  30.0  3
 WZ5  Var_04    H85   C85  C75  N25   110.14  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
 WZ5  chir_01  C21  O21  C31  C11  negativ
 WZ5  chir_02  C31  O31  C21  C41  positiv
 WZ5  chir_03  C41  O41  C51  C31  positiv
 WZ5  chir_04  C51  O01  C41  C61  negativ
 WZ5  chir_05  C11  O01  O62  C21  positiv
 WZ5  chir_06  C52  O02  C42  C62  negativ
 WZ5  chir_07  C42  O42  C52  C32  positiv
 WZ5  chir_08  C32  O32  C42  C22  negativ
 WZ5  chir_09  C22  O22  C32  C12  negativ
 WZ5  chir_10  C12  O63  O02  C22  negativ
 WZ5  chir_11  C53  O53  C43  C63  negativ
 WZ5  chir_12  C43  O43  C53  C33  positiv
 WZ5  chir_13  C13  O13  O53  C23  positiv
 WZ5  chir_14  C23  O23  C13  C33  positiv
 WZ5  chir_15  C33  O14  C43  C23  negativ
 WZ5  chir_16  C14  O14  O04  C24  negativ
 WZ5  chir_17  C54  O04  C64  C44  positiv
 WZ5  chir_18  C44  O44  C54  C34  positiv
 WZ5  chir_19  C34  O34  C24  C44  positiv
 WZ5  chir_20  C24  O15  C34  C14  negativ
 WZ5  chir_21  C15  O15  O55  C25  positiv
 WZ5  chir_22  C55  O55  C45  C65  negativ
 WZ5  chir_23  C45  O45  C55  C35  positiv
 WZ5  chir_24  C35  O35  C45  C25  negativ
 WZ5  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
 WZ5  plan-1  C25   0.020
 WZ5  plan-1  N25   0.020
 WZ5  plan-1  C75   0.020
 WZ5  plan-1  C85   0.020
 WZ5  plan-1  O75   0.020
 WZ5  plan-1  HN25  0.020

