# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun  9 18:38:39 2020
#   Inital geometry file: a 401 line input string
#   Ligand name: (2~{S})-6-[2-(2-hydroxyethylsulfanyl)ethanoylamino]-2-[2-[2-[2-[[(4~{R})-5-oxidanyl-5-oxidanylidene-4-[[(4~{S})-5-oxidanyl-5-oxidanylidene-4-[2-[2-[2-[4-[16-(2~{H}-1,2,3,4-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]ethanoylamino]pentanoyl]amino]pentanoyl]amino]ethoxy]ethoxy]ethanoylamino]hexanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCSCC(=O)NCCCC[C@H](NC(=O)COCCOCCNC(=O)CC[C@@H](NC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)CCC[S](=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1n[nH]nn1)C(O)=O)C(O)=O)C(O)=O
#
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
 HDW  HDW  '(2~{S})-6-[2-(2-hydroxyethylsulfanyl)ethanoylamino]-2-[2-[2-[2-[[(4~{R})-5-oxidanyl-5-oxidanylidene-4-[[(4~{S})-5-oxidanyl-5-oxidanylidene-4-[2-[2-[2-[4-[16-(2~{H}-1,2,3,4-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]ethanoylamino]pentanoyl]amino]pentanoyl]amino]ethoxy]ethoxy]ethanoylamino]hexanoic acid'  ligand  176  86  .  2021-08-11  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_HDW
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
 HDW  N12  N  NR15   0  -0.226   17.9442  -14.7242   1.1128
 HDW  C15  C  CH2    0  -0.412   13.4376   -0.9833   0.7984
 HDW  C17  C  CH2    0  -0.413   12.5260    1.3921   0.7166
 HDW  C20  C  CH2    0  -0.588   11.9316    5.2277   0.8990
 HDW  C21  C  C      0   0.604   10.8731    6.1763   0.4010
 HDW  C28  C  CH2    0  -0.439    8.0836   10.0995   0.4730
 HDW  C01  C  CH2    0  -0.412   14.3714   -3.3520   0.8491
 HDW  C02  C  CH2    0  -0.412   15.5524   -4.2447   1.2095
 HDW  C03  C  CH2    0  -0.412   15.3212   -5.7148   0.8848
 HDW  C04  C  CH2    0  -0.412   16.5101   -6.6006   1.2358
 HDW  C05  C  CH2    0  -0.414   16.2830   -8.0719   0.9141
 HDW  C06  C  CH2    0  -0.418   17.4791   -8.9497   1.2596
 HDW  C07  C  CH2    0  -0.423   17.2513  -10.4204   0.9403
 HDW  C08  C  CH2    0  -0.505   18.4678  -11.2795   1.2895
 HDW  C09  C  CR5    0   0.380   18.2622  -12.7150   0.9721
 HDW  C14  C  CH2    0  -0.412   14.6077   -1.8831   1.1759
 HDW  C16  C  CH2    0  -0.412   13.6795    0.4847   1.1256
 HDW  C18  C  CH2    0  -0.417   12.7758    2.8592   1.0411
 HDW  C19  C  CH2    0  -0.416   11.6454    3.7694   0.5767
 HDW  C27  C  CH2    0  -0.617    8.9575    8.9290   0.9050
 HDW  C29  C  CH2    0  -0.579    6.9129   10.2607   1.4332
 HDW  C30  C  C      0   0.567    6.0518   11.4589   1.0835
 HDW  C33  C  CH2    0  -0.339    3.7877   12.3974   1.2264
 HDW  C34  C  CH2    0  -0.138    3.0566   12.2372  -0.0914
 HDW  C36  C  CH2    0  -0.169    1.6966   10.7368  -1.2767
 HDW  C37  C  CH2    0  -0.173    0.8646    9.4907  -1.1191
 HDW  C39  C  CH2    0  -0.256   -0.9856    8.6260   0.0008
 HDW  C40  C  C      0   0.498   -2.1120    8.9955   0.9517
 HDW  C43  C  CH1    0  -0.200   -3.9107    8.0390   2.2822
 HDW  C44  C  CH2    0  -0.451   -4.9717    6.9542   2.1193
 HDW  C45  C  CH2    0  -0.582   -5.8076    7.1192   0.8572
 HDW  C46  C  C      0   0.570   -6.9205    6.0958   0.7561
 HDW  C49  C  CH1    0  -0.198   -8.3431    4.8745  -0.8192
 HDW  C50  C  CH2    0  -0.459   -8.1096    4.1609  -2.1495
 HDW  C51  C  CH2    0  -0.562   -6.9721    3.1471  -2.0813
 HDW  C52  C  C      0   0.550   -6.6494    2.5465  -3.4313
 HDW  C55  C  CH2    0  -0.305   -6.2092    0.4396  -4.6296
 HDW  C56  C  CH2    0  -0.161   -5.3992   -0.7801  -4.2505
 HDW  C58  C  CH2    0  -0.170   -5.4608   -2.6346  -2.8063
 HDW  C59  C  CH2    0  -0.173   -6.4026   -3.5249  -2.0382
 HDW  C61  C  CH2    0  -0.249   -8.1137   -5.0895  -2.3110
 HDW  C62  C  C      0   0.498   -8.7981   -5.9398  -3.3699
 HDW  C65  C  CH1    0  -0.185  -10.7900   -7.2557  -3.8679
 HDW  C66  C  CH2    0  -0.460  -11.8398   -8.0127  -3.0579
 HDW  C67  C  CH2    0  -0.415  -11.2618   -8.9988  -2.0494
 HDW  C68  C  CH2    0  -0.475  -12.3536   -9.7644  -1.3155
 HDW  C69  C  CH2    0  -0.236  -11.7863  -10.7546  -0.3117
 HDW  C71  C  C      0   0.568  -12.6623  -12.2662   1.4097
 HDW  C73  C  CH2    0  -0.683  -13.9247  -12.8794   1.9813
 HDW  C75  C  CH2    0  -0.595  -15.1395  -14.9577   3.3433
 HDW  C76  C  CH2    0  -0.126  -15.8417  -15.6500   2.1897
 HDW  C78  C  C      0   0.410  -11.4698   -6.4107  -4.9784
 HDW  C81  C  C      0   0.414   -9.6462    5.7184  -0.8635
 HDW  C84  C  C      0   0.414   -3.2004    7.9092   3.6581
 HDW  N10  N  N      0  -0.336   18.1740  -13.2091  -0.2776
 HDW  N11  N  N      0  -0.068   17.9741  -14.4811  -0.1600
 HDW  N13  N  N      0  -0.268   18.1164  -13.6713   1.8686
 HDW  N23  N  NC1    0  -0.812   11.2492    7.5016   0.4552
 HDW  N32  N  NH1    0  -0.628    4.7668   11.3609   1.4601
 HDW  N42  N  NH1    0  -0.624   -2.9803    7.9960   1.1763
 HDW  N48  N  NH1    0  -0.625   -7.1782    5.6587  -0.4858
 HDW  N54  N  NH1    0  -0.633   -6.5572    1.2076  -3.4561
 HDW  N64  N  NH1    0  -0.624   -9.9670   -6.4632  -2.9837
 HDW  N70  N  NH1    0  -0.638  -12.8569  -11.4719   0.3522
 HDW  O22  O  O      0  -0.438    9.7810    5.8442   0.0010
 HDW  O25  O  OS     0  -0.644    9.8979    8.4068  -1.5136
 HDW  O26  O  OS     0  -0.659   11.2225    9.9288  -0.0304
 HDW  O31  O  O      0  -0.501    6.5124   12.4502   0.5341
 HDW  O35  O  O2     0  -0.487    2.3230   11.0395  -0.0563
 HDW  O38  O  O2     0  -0.477   -0.2139    9.7564  -0.2556
 HDW  O41  O  O      0  -0.494   -2.2137   10.1081   1.4399
 HDW  O47  O  O      0  -0.514   -7.5253    5.6946   1.7432
 HDW  O53  O  O      0  -0.510   -6.4613    3.2451  -4.4204
 HDW  O57  O  O2     0  -0.491   -6.1892   -1.6047  -3.4281
 HDW  O60  O  O2     0  -0.478   -7.2173   -4.2291  -2.9432
 HDW  O63  O  O      0  -0.500   -8.2684   -6.1743  -4.4451
 HDW  O72  O  O      0  -0.494  -11.5638  -12.4761   1.9036
 HDW  O77  O  OH1    0  -0.671  -17.1184  -16.0543   2.6327
 HDW  O79  O  OC    -1  -0.617  -12.0090   -7.0773  -5.8845
 HDW  O80  O  O      0  -0.596  -11.4429   -5.1744  -4.8658
 HDW  O85  O  OC    -1  -0.615   -3.9346    8.0974   4.6482
 HDW  O86  O  O      0  -0.594   -1.9915    7.6234   3.6586
 HDW  S24  S  S      0   1.378   10.3596    8.7697  -0.1872
 HDW  S74  S  S2     0  -0.012  -13.4819  -14.3804   2.8936
 HDW  H1   H  HNR5   0   0.455   17.8058  -15.6552   1.4831
 HDW  H2   H  HCH2   0   0.206   13.2324   -1.0863  -0.2731
 HDW  H3   H  HCH2   0   0.207   12.5332   -1.3272   1.3128
 HDW  H4   H  HCH2   0   0.209   12.3456    1.2855  -0.3589
 HDW  H5   H  HCH2   0   0.210   11.6069    1.0598   1.2116
 HDW  H6   H  HCH2   0   0.274   12.8971    5.5291   0.4827
 HDW  H7   H  HCH2   0   0.288   12.0200    5.3685   1.9821
 HDW  H8   H  HCH2   0   0.261    8.6712   11.0169   0.4579
 HDW  H9   H  HCH2   0   0.262    7.7101    9.9305  -0.5383
 HDW  H10  H  HCH2   0   0.206   14.1519   -3.4549  -0.2195
 HDW  H11  H  HCH2   0   0.206   13.4765   -3.7029   1.3754
 HDW  H12  H  HCH2   0   0.206   16.4455   -3.8928   0.6808
 HDW  H13  H  HCH2   0   0.206   15.7743   -4.1401   2.2774
 HDW  H14  H  HCH2   0   0.207   14.4328   -6.0704   1.4188
 HDW  H15  H  HCH2   0   0.206   15.0934   -5.8192  -0.1820
 HDW  H16  H  HCH2   0   0.207   17.3971   -6.2447   0.6995
 HDW  H17  H  HCH2   0   0.207   16.7401   -6.4942   2.3018
 HDW  H18  H  HCH2   0   0.209   15.4002   -8.4310   1.4547
 HDW  H19  H  HCH2   0   0.209   16.0495   -8.1791  -0.1509
 HDW  H20  H  HCH2   0   0.214   18.3609   -8.5926   0.7160
 HDW  H21  H  HCH2   0   0.214   17.7152   -8.8418   2.3238
 HDW  H22  H  HCH2   0   0.228   16.3785  -10.7866   1.4894
 HDW  H23  H  HCH2   0   0.228   17.0180  -10.5343  -0.1222
 HDW  H24  H  HCH2   0   0.259   19.3398  -10.9152   0.7405
 HDW  H25  H  HCH2   0   0.258   18.6983  -11.1844   2.3519
 HDW  H26  H  HCH2   0   0.206   15.5098   -1.5374   0.6584
 HDW  H27  H  HCH2   0   0.206   14.8164   -1.7789   2.2466
 HDW  H28  H  HCH2   0   0.207   13.8650    0.5916   2.2001
 HDW  H29  H  HCH2   0   0.207   14.5955    0.8206   0.6266
 HDW  H30  H  HCH2   0   0.214   12.9222    2.9745   2.1205
 HDW  H31  H  HCH2   0   0.213   13.7128    3.1789   0.5722
 HDW  H32  H  HCH2   0   0.229   10.7086    3.4596   1.0462
 HDW  H33  H  HCH2   0   0.228   11.5068    3.6510  -0.5016
 HDW  H34  H  HCH2   0   0.307    9.3639    9.0734   1.9072
 HDW  H35  H  HCH2   0   0.307    8.4169    7.9824   0.8769
 HDW  H36  H  HCH2   0   0.264    6.3101    9.3501   1.4561
 HDW  H37  H  HCH2   0   0.281    7.2859   10.4077   2.4522
 HDW  H38  H  HCH2   0   0.254    4.2803   13.3688   1.2414
 HDW  H39  H  HCH2   0   0.258    3.0737   12.3866   2.0512
 HDW  H40  H  HCH2   0   0.209    2.3949   13.1019  -0.2419
 HDW  H41  H  HCH2   0   0.204    3.7793   12.2348  -0.9190
 HDW  H42  H  HCH2   0   0.210    2.4382   10.5607  -2.0681
 HDW  H43  H  HCH2   0   0.207    1.0626   11.5687  -1.6152
 HDW  H44  H  HCH2   0   0.211    0.5103    9.1815  -2.1118
 HDW  H45  H  HCH2   0   0.209    1.4869    8.6715  -0.7318
 HDW  H46  H  HCH2   0   0.234   -0.3901    7.8260   0.4669
 HDW  H47  H  HCH2   0   0.234   -1.4105    8.1994  -0.9201
 HDW  H48  H  HCH1   0   0.238   -4.4169    9.0088   2.2591
 HDW  H49  H  HCH2   0   0.229   -4.4927    5.9684   2.1226
 HDW  H50  H  HCH2   0   0.246   -5.6182    6.9887   2.9943
 HDW  H51  H  HCH2   0   0.262   -6.2750    8.1106   0.8580
 HDW  H52  H  HCH2   0   0.248   -5.1776    7.0840  -0.0342
 HDW  H53  H  HCH1   0   0.237   -8.4700    4.1164  -0.0408
 HDW  H54  H  HCH2   0   0.248   -9.0335    3.6560  -2.4323
 HDW  H55  H  HCH2   0   0.232   -7.9041    4.8997  -2.9299
 HDW  H56  H  HCH2   0   0.265   -6.0601    3.6330  -1.7220
 HDW  H57  H  HCH2   0   0.247   -7.2141    2.3708  -1.3516
 HDW  H58  H  HCH2   0   0.253   -5.6160    1.0607  -5.2992
 HDW  H59  H  HCH2   0   0.242   -7.1057    0.1354  -5.1799
 HDW  H60  H  HCH2   0   0.220   -5.0924   -1.3089  -5.1625
 HDW  H61  H  HCH2   0   0.209   -4.4834   -0.4686  -3.7300
 HDW  H62  H  HCH2   0   0.213   -4.7210   -2.2222  -2.1071
 HDW  H63  H  HCH2   0   0.209   -4.9061   -3.2305  -3.5445
 HDW  H64  H  HCH2   0   0.213   -5.8060   -4.2163  -1.4277
 HDW  H65  H  HCH2   0   0.210   -7.0057   -2.9232  -1.3437
 HDW  H66  H  HCH2   0   0.226   -8.8539   -4.5397  -1.7123
 HDW  H67  H  HCH2   0   0.237   -7.5980   -5.7712  -1.6167
 HDW  H68  H  HCH1   0   0.232  -10.1460   -7.9928  -4.3575
 HDW  H69  H  HCH2   0   0.222  -12.4899   -7.2961  -2.5412
 HDW  H70  H  HCH2   0   0.238  -12.4762   -8.5509  -3.7629
 HDW  H71  H  HCH2   0   0.220  -10.6045   -9.7033  -2.5697
 HDW  H72  H  HCH2   0   0.222  -10.6345   -8.4756  -1.3217
 HDW  H73  H  HCH2   0   0.232  -13.0112   -9.0598  -0.7971
 HDW  H74  H  HCH2   0   0.230  -12.9753  -10.2970  -2.0427
 HDW  H75  H  HCH2   0   0.232  -11.1194  -11.4584  -0.8196
 HDW  H76  H  HCH2   0   0.235  -11.1851  -10.2265   0.4321
 HDW  H77  H  HCH2   0   0.307  -14.3952  -12.1623   2.6598
 HDW  H78  H  HCH2   0   0.287  -14.6431  -13.1003   1.1913
 HDW  H79  H  HCH2   0   0.271  -15.7262  -14.1143   3.7143
 HDW  H80  H  HCH2   0   0.283  -15.0011  -15.6517   4.1743
 HDW  H81  H  HCH2   0   0.201  -15.9139  -14.9664   1.3351
 HDW  H82  H  HCH2   0   0.201  -15.2334  -16.5027   1.8649
 HDW  H83  H  HNC1   0   0.445   12.1565    7.7586   0.8256
 HDW  H84  H  HNH1   0   0.401    4.4405   10.4890   1.8429
 HDW  H85  H  HNH1   0   0.387   -2.7136    7.0782   0.8511
 HDW  H86  H  HNH1   0   0.385   -6.7224    6.1393  -1.2455
 HDW  H87  H  HNH1   0   0.395   -6.7988    0.6917  -2.6253
 HDW  H88  H  HNH1   0   0.389  -10.4009   -6.0914  -2.1532
 HDW  H89  H  HNH1   0   0.405  -13.7863  -11.3890  -0.0281
 HDW  H90  H  HOH1   0   0.456  -17.5763  -16.4621   1.8920
 HDW  O82  O  O      0  -0.593   -9.5438    6.9484  -0.7297
 HDW  O83  O  OC    -1  -0.617  -10.6904    5.0590  -1.0395

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
 HDW  O77  C76  single    1.411  0.020  1.411
 HDW  C76  C75  single    1.518  0.020  1.518
 HDW  C75  S74  single    1.812  0.020  1.812
 HDW  S74  C73  single    1.811  0.020  1.811
 HDW  C73  C71  single    1.515  0.020  1.515
 HDW  C71  N70  single    1.337  0.020  1.337
 HDW  C71  O72  double    1.223  0.020  1.223
 HDW  N70  C69  single    1.450  0.020  1.450
 HDW  C69  C68  single    1.520  0.020  1.520
 HDW  C68  C67  single    1.522  0.020  1.522
 HDW  C67  C66  single    1.524  0.020  1.524
 HDW  C66  C65  single    1.527  0.020  1.527
 HDW  O80  C78  deloc     1.242  0.020  1.242
 HDW  C65  C78  single    1.552  0.020  1.552
 HDW  C65  N64  single    1.445  0.020  1.445
 HDW  C78  O79  deloc     1.247  0.020  1.247
 HDW  N64  C62  single    1.338  0.020  1.338
 HDW  C62  O63  double    1.221  0.020  1.221
 HDW  C62  C61  single    1.521  0.020  1.521
 HDW  O41  C40  double    1.219  0.020  1.219
 HDW  C61  O60  single    1.394  0.020  1.394
 HDW  O60  C59  single    1.407  0.020  1.407
 HDW  C59  C58  single    1.507  0.020  1.507
 HDW  C39  C40  single    1.520  0.020  1.520
 HDW  C39  O38  single    1.392  0.020  1.392
 HDW  C40  N42  single    1.343  0.020  1.343
 HDW  C44  C45  single    1.523  0.020  1.523
 HDW  C44  C43  single    1.526  0.020  1.526
 HDW  C45  C46  single    1.515  0.020  1.515
 HDW  O38  C37  single    1.407  0.020  1.407
 HDW  N42  C43  single    1.446  0.020  1.446
 HDW  C43  C84  single    1.554  0.020  1.554
 HDW  C58  O57  single    1.406  0.020  1.406
 HDW  C37  C36  single    1.507  0.020  1.507
 HDW  O57  C56  single    1.407  0.020  1.407
 HDW  C46  O47  double    1.225  0.020  1.225
 HDW  C46  N48  single    1.342  0.020  1.342
 HDW  C36  O35  single    1.405  0.020  1.405
 HDW  C84  O86  deloc     1.242  0.020  1.242
 HDW  C84  O85  deloc     1.247  0.020  1.247
 HDW  O35  C34  single    1.405  0.020  1.405
 HDW  C34  C33  single    1.516  0.020  1.516
 HDW  C55  C56  single    1.512  0.020  1.512
 HDW  C55  N54  single    1.445  0.020  1.445
 HDW  N48  C49  single    1.443  0.020  1.443
 HDW  N54  C52  single    1.342  0.020  1.342
 HDW  C33  N32  single    1.445  0.020  1.445
 HDW  C49  C50  single    1.527  0.020  1.527
 HDW  C49  C81  single    1.553  0.020  1.553
 HDW  C52  O53  double    1.225  0.020  1.225
 HDW  C52  C51  single    1.512  0.020  1.512
 HDW  N32  C30  single    1.343  0.020  1.343
 HDW  C50  C51  single    1.525  0.020  1.525
 HDW  O82  C81  deloc     1.241  0.020  1.241
 HDW  C81  O83  deloc     1.247  0.020  1.247
 HDW  C30  O31  double    1.223  0.020  1.223
 HDW  C30  C29  single    1.516  0.020  1.516
 HDW  C28  C29  single    1.523  0.020  1.523
 HDW  C28  C27  single    1.523  0.020  1.523
 HDW  O26  S24  double    1.454  0.020  1.454
 HDW  C27  S24  single    1.784  0.020  1.784
 HDW  S24  O25  double    1.451  0.020  1.451
 HDW  S24  N23  single    1.677  0.020  1.677
 HDW  O22  C21  double    1.209  0.020  1.209
 HDW  N23  C21  single    1.379  0.020  1.379
 HDW  C21  C20  single    1.506  0.020  1.506
 HDW  C19  C20  single    1.521  0.020  1.521
 HDW  C19  C18  single    1.524  0.020  1.524
 HDW  C16  C15  single    1.523  0.020  1.523
 HDW  C16  C17  single    1.523  0.020  1.523
 HDW  C14  C15  single    1.524  0.020  1.524
 HDW  C14  C01  single    1.523  0.020  1.523
 HDW  C03  C02  single    1.523  0.020  1.523
 HDW  C03  C04  single    1.524  0.020  1.524
 HDW  C01  C02  single    1.524  0.020  1.524
 HDW  C18  C17  single    1.523  0.020  1.523
 HDW  C04  C05  single    1.523  0.020  1.523
 HDW  C05  C06  single    1.523  0.020  1.523
 HDW  C06  C07  single    1.522  0.020  1.522
 HDW  C07  C08  single    1.530  0.020  1.530
 HDW  C08  C09  single    1.484  0.020  1.484
 HDW  C09  N10  aromatic  1.347  0.020  1.347
 HDW  C09  N13  aromatic  1.319  0.020  1.319
 HDW  N10  N11  aromatic  1.293  0.020  1.293
 HDW  N13  N12  aromatic  1.307  0.020  1.307
 HDW  N11  N12  aromatic  1.296  0.020  1.296
 HDW  N12  H1   single    0.860  0.020  1.020
 HDW  C15  H2   single    0.970  0.020  1.090
 HDW  C15  H3   single    0.970  0.020  1.090
 HDW  C17  H4   single    0.970  0.020  1.090
 HDW  C17  H5   single    0.970  0.020  1.090
 HDW  C20  H6   single    0.970  0.020  1.090
 HDW  C20  H7   single    0.970  0.020  1.090
 HDW  C28  H8   single    0.970  0.020  1.090
 HDW  C28  H9   single    0.970  0.020  1.090
 HDW  C01  H10  single    0.970  0.020  1.090
 HDW  C01  H11  single    0.970  0.020  1.090
 HDW  C02  H12  single    0.970  0.020  1.090
 HDW  C02  H13  single    0.970  0.020  1.090
 HDW  C03  H14  single    0.970  0.020  1.090
 HDW  C03  H15  single    0.970  0.020  1.090
 HDW  C04  H16  single    0.970  0.020  1.090
 HDW  C04  H17  single    0.970  0.020  1.090
 HDW  C05  H18  single    0.970  0.020  1.090
 HDW  C05  H19  single    0.970  0.020  1.090
 HDW  C06  H20  single    0.970  0.020  1.090
 HDW  C06  H21  single    0.970  0.020  1.090
 HDW  C07  H22  single    0.970  0.020  1.090
 HDW  C07  H23  single    0.970  0.020  1.090
 HDW  C08  H24  single    0.970  0.020  1.090
 HDW  C08  H25  single    0.970  0.020  1.090
 HDW  C14  H26  single    0.970  0.020  1.090
 HDW  C14  H27  single    0.970  0.020  1.090
 HDW  C16  H28  single    0.970  0.020  1.090
 HDW  C16  H29  single    0.970  0.020  1.090
 HDW  C18  H30  single    0.970  0.020  1.090
 HDW  C18  H31  single    0.970  0.020  1.090
 HDW  C19  H32  single    0.970  0.020  1.090
 HDW  C19  H33  single    0.970  0.020  1.090
 HDW  C27  H34  single    0.970  0.020  1.090
 HDW  C27  H35  single    0.970  0.020  1.090
 HDW  C29  H36  single    0.970  0.020  1.090
 HDW  C29  H37  single    0.970  0.020  1.090
 HDW  C33  H38  single    0.970  0.020  1.090
 HDW  C33  H39  single    0.970  0.020  1.090
 HDW  C34  H40  single    0.970  0.020  1.090
 HDW  C34  H41  single    0.970  0.020  1.090
 HDW  C36  H42  single    0.970  0.020  1.090
 HDW  C36  H43  single    0.970  0.020  1.090
 HDW  C37  H44  single    0.970  0.020  1.090
 HDW  C37  H45  single    0.970  0.020  1.090
 HDW  C39  H46  single    0.970  0.020  1.090
 HDW  C39  H47  single    0.970  0.020  1.090
 HDW  C43  H48  single    0.970  0.020  1.090
 HDW  C44  H49  single    0.970  0.020  1.090
 HDW  C44  H50  single    0.970  0.020  1.090
 HDW  C45  H51  single    0.970  0.020  1.090
 HDW  C45  H52  single    0.970  0.020  1.090
 HDW  C49  H53  single    0.970  0.020  1.090
 HDW  C50  H54  single    0.970  0.020  1.090
 HDW  C50  H55  single    0.970  0.020  1.090
 HDW  C51  H56  single    0.970  0.020  1.090
 HDW  C51  H57  single    0.970  0.020  1.090
 HDW  C55  H58  single    0.970  0.020  1.090
 HDW  C55  H59  single    0.970  0.020  1.090
 HDW  C56  H60  single    0.970  0.020  1.090
 HDW  C56  H61  single    0.970  0.020  1.090
 HDW  C58  H62  single    0.970  0.020  1.090
 HDW  C58  H63  single    0.970  0.020  1.090
 HDW  C59  H64  single    0.970  0.020  1.090
 HDW  C59  H65  single    0.970  0.020  1.090
 HDW  C61  H66  single    0.970  0.020  1.090
 HDW  C61  H67  single    0.970  0.020  1.090
 HDW  C65  H68  single    0.970  0.020  1.090
 HDW  C66  H69  single    0.970  0.020  1.090
 HDW  C66  H70  single    0.970  0.020  1.090
 HDW  C67  H71  single    0.970  0.020  1.090
 HDW  C67  H72  single    0.970  0.020  1.090
 HDW  C68  H73  single    0.970  0.020  1.090
 HDW  C68  H74  single    0.970  0.020  1.090
 HDW  C69  H75  single    0.970  0.020  1.090
 HDW  C69  H76  single    0.970  0.020  1.090
 HDW  C73  H77  single    0.970  0.020  1.090
 HDW  C73  H78  single    0.970  0.020  1.090
 HDW  C75  H79  single    0.970  0.020  1.090
 HDW  C75  H80  single    0.970  0.020  1.090
 HDW  C76  H81  single    0.970  0.020  1.090
 HDW  C76  H82  single    0.970  0.020  1.090
 HDW  N23  H83  single    0.860  0.020  1.020
 HDW  N32  H84  single    0.860  0.020  1.020
 HDW  N42  H85  single    0.890  0.020  1.040
 HDW  N48  H86  single    0.890  0.020  1.040
 HDW  N54  H87  single    0.860  0.020  1.020
 HDW  N64  H88  single    0.860  0.020  1.020
 HDW  N70  H89  single    0.860  0.020  1.020
 HDW  O77  H90  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
 HDW  H1   N12  N13  123.21  3.000
 HDW  H1   N12  N11  122.36  3.000
 HDW  N13  N12  N11  114.43  3.000
 HDW  H3   C15  H2   105.96  3.000
 HDW  H3   C15  C16  109.44  3.000
 HDW  H2   C15  C16  109.29  3.000
 HDW  H3   C15  C14  109.40  3.000
 HDW  H2   C15  C14  109.30  3.000
 HDW  C16  C15  C14  113.20  3.000
 HDW  H5   C17  H4   106.01  3.000
 HDW  H5   C17  C18  109.48  3.000
 HDW  H4   C17  C18  109.26  3.000
 HDW  H5   C17  C16  109.46  3.000
 HDW  H4   C17  C16  109.28  3.000
 HDW  C18  C17  C16  113.10  3.000
 HDW  H7   C20  H6   105.64  3.000
 HDW  H7   C20  C19  110.36  3.000
 HDW  H6   C20  C19  110.47  3.000
 HDW  H7   C20  C21  107.61  3.000
 HDW  H6   C20  C21  108.72  3.000
 HDW  C19  C20  C21  113.68  3.000
 HDW  O22  C21  N23  121.55  3.000
 HDW  N23  C21  C20  113.62  3.000
 HDW  O22  C21  C20  124.82  3.000
 HDW  H9   C28  H8   107.59  3.000
 HDW  H9   C28  C29  109.74  3.000
 HDW  H8   C28  C29  109.53  3.000
 HDW  H9   C28  C27  109.89  3.000
 HDW  H8   C28  C27  109.97  3.000
 HDW  C29  C28  C27  110.09  3.000
 HDW  H11  C01  H10  105.95  3.000
 HDW  H11  C01  C14  109.41  3.000
 HDW  H10  C01  C14  109.32  3.000
 HDW  H11  C01  C02  109.38  3.000
 HDW  H10  C01  C02  109.32  3.000
 HDW  C14  C01  C02  113.20  3.000
 HDW  H13  C02  H12  105.93  3.000
 HDW  H13  C02  C03  109.30  3.000
 HDW  H12  C02  C03  109.31  3.000
 HDW  H13  C02  C01  109.37  3.000
 HDW  H12  C02  C01  109.24  3.000
 HDW  C03  C02  C01  113.42  3.000
 HDW  H15  C03  H14  105.96  3.000
 HDW  H15  C03  C04  109.34  3.000
 HDW  H14  C03  C04  109.37  3.000
 HDW  H15  C03  C02  109.33  3.000
 HDW  H14  C03  C02  109.41  3.000
 HDW  C04  C03  C02  113.18  3.000
 HDW  H17  C04  H16  105.95  3.000
 HDW  H17  C04  C05  109.30  3.000
 HDW  H16  C04  C05  109.33  3.000
 HDW  H17  C04  C03  109.36  3.000
 HDW  H16  C04  C03  109.27  3.000
 HDW  C05  C04  C03  113.37  3.000
 HDW  H19  C05  H18  106.01  3.000
 HDW  H19  C05  C06  109.36  3.000
 HDW  H18  C05  C06  109.39  3.000
 HDW  H19  C05  C04  109.36  3.000
 HDW  H18  C05  C04  109.42  3.000
 HDW  C06  C05  C04  113.06  3.000
 HDW  H21  C06  H20  106.05  3.000
 HDW  H21  C06  C07  109.34  3.000
 HDW  H20  C06  C07  109.35  3.000
 HDW  H21  C06  C05  109.44  3.000
 HDW  H20  C06  C05  109.37  3.000
 HDW  C07  C06  C05  113.06  3.000
 HDW  H23  C07  H22  106.41  3.000
 HDW  H23  C07  C08  109.45  3.000
 HDW  H22  C07  C08  109.38  3.000
 HDW  H23  C07  C06  109.65  3.000
 HDW  H22  C07  C06  109.72  3.000
 HDW  C08  C07  C06  112.07  3.000
 HDW  H25  C08  H24  106.94  3.000
 HDW  H25  C08  C09  108.76  3.000
 HDW  H24  C08  C09  108.99  3.000
 HDW  H25  C08  C07  109.96  3.000
 HDW  H24  C08  C07  109.43  3.000
 HDW  C09  C08  C07  112.59  3.000
 HDW  N13  C09  N10  110.94  3.000
 HDW  N13  C09  C08  124.83  3.000
 HDW  N10  C09  C08  124.21  3.000
 HDW  H27  C14  H26  105.94  3.000
 HDW  H27  C14  C01  109.32  3.000
 HDW  H26  C14  C01  109.30  3.000
 HDW  H27  C14  C15  109.40  3.000
 HDW  H26  C14  C15  109.20  3.000
 HDW  C01  C14  C15  113.41  3.000
 HDW  H29  C16  H28  105.97  3.000
 HDW  H29  C16  C17  109.15  3.000
 HDW  H28  C16  C17  109.47  3.000
 HDW  H29  C16  C15  109.29  3.000
 HDW  H28  C16  C15  109.36  3.000
 HDW  C17  C16  C15  113.33  3.000
 HDW  H31  C18  H30  106.07  3.000
 HDW  H31  C18  C19  109.26  3.000
 HDW  H30  C18  C19  109.67  3.000
 HDW  H31  C18  C17  109.27  3.000
 HDW  H30  C18  C17  109.46  3.000
 HDW  C19  C18  C17  112.88  3.000
 HDW  H33  C19  H32  106.51  3.000
 HDW  H33  C19  C18  109.26  3.000
 HDW  H32  C19  C18  109.61  3.000
 HDW  H33  C19  C20  109.67  3.000
 HDW  H32  C19  C20  110.01  3.000
 HDW  C18  C19  C20  111.63  3.000
 HDW  H35  C27  H34  108.86  3.000
 HDW  H35  C27  S24  107.23  3.000
 HDW  H34  C27  S24  106.34  3.000
 HDW  H35  C27  C28  112.05  3.000
 HDW  H34  C27  C28  111.87  3.000
 HDW  S24  C27  C28  110.23  3.000
 HDW  H37  C29  H36  106.29  3.000
 HDW  H37  C29  C30  107.57  3.000
 HDW  H36  C29  C30  110.49  3.000
 HDW  H37  C29  C28  109.83  3.000
 HDW  H36  C29  C28  110.45  3.000
 HDW  C30  C29  C28  112.01  3.000
 HDW  O31  C30  N32  123.06  3.000
 HDW  O31  C30  C29  122.01  3.000
 HDW  N32  C30  C29  114.90  3.000
 HDW  H39  C33  H38  107.12  3.000
 HDW  H39  C33  N32  108.30  3.000
 HDW  H38  C33  N32  109.33  3.000
 HDW  H39  C33  C34  109.92  3.000
 HDW  H38  C33  C34  108.93  3.000
 HDW  N32  C33  C34  113.06  3.000
 HDW  H41  C34  H40  107.13  3.000
 HDW  H41  C34  O35  111.13  3.000
 HDW  H40  C34  O35  111.09  3.000
 HDW  H41  C34  C33  109.75  3.000
 HDW  H40  C34  C33  109.04  3.000
 HDW  O35  C34  C33  108.68  3.000
 HDW  H43  C36  H42  106.78  3.000
 HDW  H43  C36  O35  111.20  3.000
 HDW  H42  C36  O35  111.06  3.000
 HDW  H43  C36  C37  109.85  3.000
 HDW  H42  C36  C37  108.39  3.000
 HDW  O35  C36  C37  109.49  3.000
 HDW  H45  C37  H44  106.93  3.000
 HDW  H45  C37  O38  111.01  3.000
 HDW  H44  C37  O38  111.14  3.000
 HDW  H45  C37  C36  109.91  3.000
 HDW  H44  C37  C36  108.44  3.000
 HDW  O38  C37  C36  109.35  3.000
 HDW  H47  C39  H46  106.35  3.000
 HDW  H47  C39  O38  112.00  3.000
 HDW  H46  C39  O38  111.60  3.000
 HDW  H47  C39  C40  109.37  3.000
 HDW  H46  C39  C40  108.22  3.000
 HDW  O38  C39  C40  109.18  3.000
 HDW  O41  C40  N42  123.93  3.000
 HDW  N42  C40  C39  113.77  3.000
 HDW  O41  C40  C39  122.29  3.000
 HDW  H48  C43  N42  107.93  3.000
 HDW  H48  C43  C84  107.71  3.000
 HDW  N42  C43  C84  112.37  3.000
 HDW  H48  C43  C44  107.83  3.000
 HDW  C84  C43  C44  110.67  3.000
 HDW  N42  C43  C44  110.16  3.000
 HDW  H50  C44  H49  106.60  3.000
 HDW  H50  C44  C45  109.68  3.000
 HDW  H49  C44  C45  109.87  3.000
 HDW  H50  C44  C43  107.73  3.000
 HDW  H49  C44  C43  109.58  3.000
 HDW  C45  C44  C43  113.15  3.000
 HDW  H52  C45  H51  106.00  3.000
 HDW  H52  C45  C46  110.33  3.000
 HDW  H51  C45  C46  107.32  3.000
 HDW  H52  C45  C44  110.88  3.000
 HDW  H51  C45  C44  109.36  3.000
 HDW  C46  C45  C44  112.66  3.000
 HDW  O47  C46  N48  122.97  3.000
 HDW  N48  C46  C45  115.02  3.000
 HDW  O47  C46  C45  122.00  3.000
 HDW  H53  C49  N48  107.80  3.000
 HDW  H53  C49  C81  107.43  3.000
 HDW  N48  C49  C81  112.86  3.000
 HDW  H53  C49  C50  108.28  3.000
 HDW  C81  C49  C50  110.93  3.000
 HDW  N48  C49  C50  109.37  3.000
 HDW  H55  C50  H54  106.67  3.000
 HDW  H55  C50  C51  109.92  3.000
 HDW  H54  C50  C51  109.62  3.000
 HDW  H55  C50  C49  109.54  3.000
 HDW  H54  C50  C49  108.22  3.000
 HDW  C51  C50  C49  112.68  3.000
 HDW  H57  C51  H56  106.31  3.000
 HDW  H57  C51  C52  111.18  3.000
 HDW  H56  C51  C52  106.96  3.000
 HDW  H57  C51  C50  109.69  3.000
 HDW  H56  C51  C50  109.94  3.000
 HDW  C52  C51  C50  112.53  3.000
 HDW  O53  C52  N54  122.90  3.000
 HDW  O53  C52  C51  121.79  3.000
 HDW  N54  C52  C51  115.30  3.000
 HDW  H59  C55  H58  107.18  3.000
 HDW  H59  C55  N54  111.01  3.000
 HDW  H58  C55  N54  109.11  3.000
 HDW  H59  C55  C56  109.90  3.000
 HDW  H58  C55  C56  108.81  3.000
 HDW  N54  C55  C56  110.74  3.000
 HDW  H61  C56  H60  107.29  3.000
 HDW  H61  C56  O57  110.93  3.000
 HDW  H60  C56  O57  111.11  3.000
 HDW  H61  C56  C55  109.66  3.000
 HDW  H60  C56  C55  109.26  3.000
 HDW  O57  C56  C55  108.57  3.000
 HDW  H63  C58  H62  106.93  3.000
 HDW  H63  C58  O57  111.19  3.000
 HDW  H62  C58  O57  110.82  3.000
 HDW  H63  C58  C59  109.73  3.000
 HDW  H62  C58  C59  108.57  3.000
 HDW  O57  C58  C59  109.54  3.000
 HDW  H65  C59  H64  106.94  3.000
 HDW  H65  C59  O60  111.27  3.000
 HDW  H64  C59  O60  110.92  3.000
 HDW  H65  C59  C58  109.98  3.000
 HDW  H64  C59  C58  108.41  3.000
 HDW  O60  C59  C58  109.27  3.000
 HDW  H67  C61  H66  106.35  3.000
 HDW  H67  C61  O60  111.51  3.000
 HDW  H66  C61  O60  111.79  3.000
 HDW  H67  C61  C62  107.68  3.000
 HDW  H66  C61  C62  110.85  3.000
 HDW  O60  C61  C62  108.58  3.000
 HDW  O63  C62  N64  123.92  3.000
 HDW  O63  C62  C61  121.68  3.000
 HDW  N64  C62  C61  114.26  3.000
 HDW  H68  C65  N64  107.94  3.000
 HDW  H68  C65  C78  107.72  3.000
 HDW  N64  C65  C78  112.88  3.000
 HDW  H68  C65  C66  107.94  3.000
 HDW  N64  C65  C66  109.81  3.000
 HDW  C78  C65  C66  110.38  3.000
 HDW  H70  C66  H69  106.31  3.000
 HDW  H70  C66  C67  109.23  3.000
 HDW  H69  C66  C67  109.62  3.000
 HDW  H70  C66  C65  107.62  3.000
 HDW  H69  C66  C65  109.49  3.000
 HDW  C67  C66  C65  114.27  3.000
 HDW  H72  C67  H71  106.24  3.000
 HDW  H72  C67  C68  109.34  3.000
 HDW  H71  C67  C68  109.63  3.000
 HDW  H72  C67  C66  110.37  3.000
 HDW  H71  C67  C66  109.24  3.000
 HDW  C68  C67  C66  111.86  3.000
 HDW  H74  C68  H73  106.65  3.000
 HDW  H74  C68  C69  109.49  3.000
 HDW  H73  C68  C69  109.32  3.000
 HDW  H74  C68  C67  109.38  3.000
 HDW  H73  C68  C67  109.61  3.000
 HDW  C69  C68  C67  112.23  3.000
 HDW  H76  C69  H75  106.95  3.000
 HDW  H76  C69  N70  109.50  3.000
 HDW  H75  C69  N70  110.15  3.000
 HDW  H76  C69  C68  109.88  3.000
 HDW  H75  C69  C68  109.87  3.000
 HDW  N70  C69  C68  110.43  3.000
 HDW  O72  C71  N70  123.53  3.000
 HDW  O72  C71  C73  121.78  3.000
 HDW  N70  C71  C73  114.68  3.000
 HDW  H78  C73  H77  107.39  3.000
 HDW  H78  C73  S74  110.98  3.000
 HDW  H77  C73  S74  109.64  3.000
 HDW  H78  C73  C71  110.95  3.000
 HDW  H77  C73  C71  109.09  3.000
 HDW  S74  C73  C71  108.76  3.000
 HDW  H80  C75  H79  107.49  3.000
 HDW  H80  C75  S74  105.99  3.000
 HDW  H79  C75  S74  109.25  3.000
 HDW  H80  C75  C76  110.32  3.000
 HDW  H79  C75  C76  111.22  3.000
 HDW  S74  C75  C76  112.33  3.000
 HDW  H82  C76  H81  106.88  3.000
 HDW  H82  C76  O77  111.86  3.000
 HDW  H81  C76  O77  111.33  3.000
 HDW  H82  C76  C75  108.86  3.000
 HDW  H81  C76  C75  109.78  3.000
 HDW  O77  C76  C75  108.11  3.000
 HDW  O80  C78  O79  127.40  3.000
 HDW  O79  C78  C65  114.71  3.000
 HDW  O80  C78  C65  117.88  3.000
 HDW  O83  C81  O82  127.44  3.000
 HDW  O83  C81  C49  114.78  3.000
 HDW  O82  C81  C49  117.78  3.000
 HDW  O86  C84  O85  127.40  3.000
 HDW  O85  C84  C43  114.92  3.000
 HDW  O86  C84  C43  117.68  3.000
 HDW  N11  N10  C09  106.66  3.000
 HDW  N10  N11  N12  106.10  3.000
 HDW  C09  N13  N12  101.86  3.000
 HDW  H83  N23  S24  115.04  3.000
 HDW  H83  N23  C21  120.17  3.000
 HDW  S24  N23  C21  124.55  3.000
 HDW  H84  N32  C33  117.59  3.000
 HDW  H84  N32  C30  118.70  3.000
 HDW  C33  N32  C30  123.42  3.000
 HDW  H85  N42  C43  116.32  3.000
 HDW  H85  N42  C40  116.86  3.000
 HDW  C43  N42  C40  121.46  3.000
 HDW  H86  N48  C49  116.74  3.000
 HDW  H86  N48  C46  117.09  3.000
 HDW  C49  N48  C46  123.09  3.000
 HDW  H87  N54  C55  117.09  3.000
 HDW  H87  N54  C52  118.62  3.000
 HDW  C55  N54  C52  124.18  3.000
 HDW  H88  N64  C65  117.47  3.000
 HDW  H88  N64  C62  118.01  3.000
 HDW  C65  N64  C62  122.39  3.000
 HDW  H89  N70  C71  118.80  3.000
 HDW  H89  N70  C69  117.88  3.000
 HDW  C71  N70  C69  123.28  3.000
 HDW  C36  O35  C34  113.25  3.000
 HDW  C39  O38  C37  112.61  3.000
 HDW  C58  O57  C56  113.38  3.000
 HDW  C61  O60  C59  112.93  3.000
 HDW  H90  O77  C76  108.10  3.000
 HDW  O26  S24  O25  119.15  3.000
 HDW  O25  S24  N23  109.27  3.000
 HDW  O26  S24  N23  104.29  3.000
 HDW  N23  S24  C27  104.47  3.000
 HDW  O25  S24  C27  109.38  3.000
 HDW  O26  S24  C27  109.23  3.000
 HDW  C75  S74  C73   99.52  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
 HDW  CONST_01  N10  C09  N13  N12     0.00   0.0  0
 HDW  CONST_02  C09  N10  N11  N12     0.00   0.0  0
 HDW  CONST_03  N11  N12  N13  C09     0.00   0.0  0
 HDW  CONST_04  N13  N12  N11  N10     0.00   0.0  0
 HDW  CONST_05  N13  C09  N10  N11     0.00   0.0  0
 HDW  CONST_06  C08  C09  N13  N12   180.00   0.0  0
 HDW  CONST_07  N11  N10  C09  C08   180.00   0.0  0
 HDW  CONST_08  H1   N12  N13  C09   180.00   0.0  0
 HDW  CONST_09  S24  N23  C21  C20   180.00   0.0  0
 HDW  CONST_10  C33  N32  C30  C29   180.00   0.0  0
 HDW  CONST_11  O31  C30  N32  C33     0.00   0.0  0
 HDW  CONST_14  C49  N48  C46  C45   180.00   0.0  0
 HDW  CONST_15  O47  C46  N48  C49     0.00   0.0  0
 HDW  CONST_16  C55  N54  C52  C51   180.00   0.0  0
 HDW  CONST_17  O53  C52  N54  C55     0.00   0.0  0
 HDW  CONST_18  C65  N64  C62  C61   180.00   0.0  0
 HDW  CONST_19  O63  C62  N64  C65     0.00   0.0  0
 HDW  CONST_20  C73  C71  N70  C69   180.00   0.0  0
 HDW  CONST_21  O72  C71  N70  C69     0.00   0.0  0
 HDW  CONST_22  S24  N23  C21  O22     0.00   0.0  0
 HDW  CONST_23  H83  N23  C21  C20     0.00   0.0  0
 HDW  CONST_24  H84  N32  C30  C29     0.00   0.0  0
 HDW  CONST_25  H85  N42  C40  C39     0.00   0.0  0
 HDW  CONST_26  H86  N48  C46  C45     0.00   0.0  0
 HDW  CONST_27  H87  N54  C52  C51     0.00   0.0  0
 HDW  CONST_28  H88  N64  C62  C61     0.00   0.0  0
 HDW  CONST_29  H89  N70  C71  C73     0.00   0.0  0
 HDW  Var_01    N10  C09  C08  C07    68.98  30.0  2
 HDW  Var_02    C09  C08  C07  C06  -179.52  30.0  3
 HDW  Var_03    C18  C17  C16  C15  -179.77  30.0  3
 HDW  Var_04    C02  C01  C14  C15   179.15  30.0  3
 HDW  Var_05    C14  C15  C16  C17   178.52  30.0  3
 HDW  Var_06    C20  C19  C18  C17  -179.29  30.0  1
 HDW  Var_07    O26  S24  N23  C21  -173.36  30.0  1
 HDW  Var_08    C18  C19  C20  C21   177.25  30.0  1
 HDW  Var_09    N32  C30  C29  C28   152.69  30.0  1
 HDW  Var_10    C16  C15  C14  C01  -179.93  30.0  3
 HDW  Var_11    C04  C03  C02  C01   179.49  30.0  1
 HDW  Var_12    C05  C04  C03  C02   179.94  30.0  3
 HDW  Var_13    C14  C01  C02  C03   180.00  30.0  2
 HDW  Var_14    C06  C05  C04  C03   179.63  30.0  3
 HDW  Var_15    C07  C06  C05  C04   179.90  30.0  3
 HDW  Var_16    C08  C07  C06  C05   179.73  30.0  3
 HDW  Var_17    C19  C18  C17  C16   177.55  30.0  2
 HDW  Var_18    O22  C21  C20  C19    12.96  30.0  1
 HDW  Var_19    C30  C29  C28  C27   177.12  30.0  3
 HDW  Var_20    S24  C27  C28  C29  -178.17  30.0  3
 HDW  Var_21    C34  C33  N32  C30    90.73  30.0  2
 HDW  Var_22    C37  C36  O35  C34  -176.32  30.0  1
 HDW  Var_23    C40  C39  O38  C37   179.25  30.0  1
 HDW  Var_24    C46  C45  C44  C43  -175.90  30.0  3
 HDW  Var_25    O47  C46  C45  C44    35.58  30.0  3
 HDW  Var_26    C52  C51  C50  C49  -174.10  30.0  3
 HDW  Var_27    N54  C52  C51  C50  -131.17  30.0  2
 HDW  Var_28    C56  C55  N54  C52   145.50  30.0  2
 HDW  Var_29    C59  C58  O57  C56  -175.57  30.0  2
 HDW  Var_30    C62  C61  O60  C59  -171.96  30.0  1
 HDW  Var_31    C68  C67  C66  C65  -177.57  30.0  2
 HDW  Var_32    C69  C68  C67  C66   179.76  30.0  2
 HDW  Var_33    N70  C69  C68  C67  -179.34  30.0  1
 HDW  Var_34    C71  N70  C69  C68  -170.36  30.0  1
 HDW  Var_35    C76  C75  S74  C73    78.57  30.0  1
 HDW  Var_36    O35  C34  C33  N32    63.62  30.0  1
 HDW  Var_37    O38  C39  C40  N42   174.84  30.0  2
 HDW  Var_38    O57  C56  C55  N54    62.37  30.0  3
 HDW  Var_39    O60  C61  C62  N64  -158.38  30.0  3
 HDW  Var_40    S74  C73  C71  N70   157.01  30.0  1
 HDW  Var_41    O38  C37  C36  O35    67.35  30.0  1
 HDW  Var_42    O60  C59  C58  O57    68.36  30.0  1
 HDW  Var_43    S74  C75  C76  O77  -179.69  30.0  3
 HDW  Var_44    H40  C34  O35  C36    65.18  30.0  3
 HDW  Var_45    H44  C37  O38  C39    63.85  30.0  3
 HDW  Var_46    H60  C56  O57  C58    71.41  30.0  3
 HDW  Var_47    H64  C59  O60  C61    59.98  30.0  3
 HDW  Var_48    H77  C73  S74  C75    64.89  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
 HDW  chir_01  C43  C44  N42  C84  positiv
 HDW  chir_02  C49  N48  C50  C81  positiv
 HDW  chir_03  C65  C66  C78  N64  negativ

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
 HDW  plan-1   N12  0.020
 HDW  plan-1   C08  0.020
 HDW  plan-1   C09  0.020
 HDW  plan-1   N10  0.020
 HDW  plan-1   N11  0.020
 HDW  plan-1   N13  0.020
 HDW  plan-1   H1   0.020
 HDW  plan-2   C65  0.020
 HDW  plan-2   C78  0.020
 HDW  plan-2   O79  0.020
 HDW  plan-2   O80  0.020
 HDW  plan-3   C49  0.020
 HDW  plan-3   C81  0.020
 HDW  plan-3   O82  0.020
 HDW  plan-3   O83  0.020
 HDW  plan-4   C43  0.020
 HDW  plan-4   C84  0.020
 HDW  plan-4   O85  0.020
 HDW  plan-4   O86  0.020
 HDW  plan-5   C20  0.020
 HDW  plan-5   C21  0.020
 HDW  plan-5   N23  0.020
 HDW  plan-5   O22  0.020
 HDW  plan-5   S24  0.020
 HDW  plan-5   H83  0.020
 HDW  plan-6   C29  0.020
 HDW  plan-6   C30  0.020
 HDW  plan-6   C33  0.020
 HDW  plan-6   N32  0.020
 HDW  plan-6   O31  0.020
 HDW  plan-6   H84  0.020
 HDW  plan-7   C39  0.020
 HDW  plan-7   C40  0.020
 HDW  plan-7   C43  0.020
 HDW  plan-7   N42  0.020
 HDW  plan-7   O41  0.020
 HDW  plan-7   H85  0.020
 HDW  plan-8   C45  0.020
 HDW  plan-8   C46  0.020
 HDW  plan-8   C49  0.020
 HDW  plan-8   N48  0.020
 HDW  plan-8   O47  0.020
 HDW  plan-8   H86  0.020
 HDW  plan-9   C51  0.020
 HDW  plan-9   C52  0.020
 HDW  plan-9   C55  0.020
 HDW  plan-9   N54  0.020
 HDW  plan-9   O53  0.020
 HDW  plan-9   H87  0.020
 HDW  plan-10  C61  0.020
 HDW  plan-10  C62  0.020
 HDW  plan-10  C65  0.020
 HDW  plan-10  N64  0.020
 HDW  plan-10  O63  0.020
 HDW  plan-10  H88  0.020
 HDW  plan-11  C69  0.020
 HDW  plan-11  C71  0.020
 HDW  plan-11  C73  0.020
 HDW  plan-11  N70  0.020
 HDW  plan-11  O72  0.020
 HDW  plan-11  H89  0.020

