# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Oct 21 13:56:29 2022
#   Inital geometry file: a 360 line input string
#   Ligand name: a 2 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@@H]1[C@@H](O)C[C@@](OCc2cn(CCN(CCn3cc(CO[C@@]4(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O4)[C@H](O)[C@H](O)CO)C(O)=O)nn3)CCn5cc(CO[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O6)[C@H](O)[C@H](O)CO)C(O)=O)nn5)nn2)(O[C@H]1[C@H](O)[C@H](O)CO)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
 423  423  "(1-{2-[bis(2-{4-[({(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}oxy)methyl]-1H-1,2,3-triazol-1-yl}ethyl)amino]ethyl}-1H-1,2,3-triazol-4-yl)methyl (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranosidonic acid"  ligand  163  88  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_423
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
 423  OBN  O  OH1   0  -0.675  -3.2662   0.9059    0.5197
 423  CBM  C  CH2   0  -0.163  -2.9842   0.8414   -0.8648
 423  CBK  C  CH1   0   0.008  -1.5351   1.2726   -1.0431
 423  OBL  O  OH1   0  -0.675  -0.6773   0.4374   -0.2996
 423  CBI  C  CH1   0  -0.009  -1.1005   1.1719   -2.5058
 423  OBJ  O  OH1   0  -0.689  -1.9691   1.9617   -3.2775
 423  CBC  C  CH1   0   0.048   0.3657   1.5753   -2.7165
 423  OBD  O  O2    0  -0.498   0.5219   2.8788   -2.1836
 423  CAY  C  CH1   0  -0.152   0.7582   1.5643   -4.2023
 423  NAX  N  NH1   0  -0.639   0.6802   0.2346   -4.7618
 423  CAV  C  C     0   0.544  -0.3787  -0.2353   -5.4443
 423  OAU  O  O     0  -0.507  -1.3962   0.4263   -5.6349
 423  CAW  C  CH3   0  -0.772  -0.2488  -1.6403   -5.9674
 423  CAZ  C  CH1   0   0.046   2.1683   2.1261   -4.3843
 423  OBA  O  OH1   0  -0.654   2.4973   2.2855   -5.7424
 423  CBB  C  CH2   0  -0.562   2.2401   3.4980   -3.7445
 423  CBE  C  CT    0   0.463   1.7743   3.4746   -2.2986
 423  CBF  C  C     0   0.483   2.8315   2.7967   -1.3861
 423  OBG  O  OH1   0  -0.574   2.3013   2.2193   -0.3241
 423  OBH  O  O     0  -0.409   4.0121   2.8494   -1.6103
 423  OCL  O  O2    0  -0.501   1.6526   4.8030   -1.9086
 423  CCM  C  CH2   0  -0.219   1.2371   5.0888   -0.5845
 423  CCV  C  CR5   0   0.112   0.7494   6.4951   -0.5743
 423  CCR  C  CR15  0  -0.082   0.4415   7.3341   -1.6148
 423  NCU  N  N     0  -0.320   0.5053   7.1526    0.5770
 423  NCT  N  N     0  -0.104   0.0650   8.3335    0.3034
 423  NCS  N  NR5   0  -0.235   0.0162   8.4562   -1.0079
 423  CDH  C  CH2   0  -0.343  -0.3712   9.7200   -1.6006
 423  CDL  C  CH2   0  -0.289   0.7480  10.7477   -1.5278
 423  NDK  N  NT    0  -0.421   1.9453  10.3443   -2.2427
 423  CDM  C  CH2   0  -0.296   3.1572  10.9304   -1.7009
 423  CDI  C  CH2   0  -0.322   4.4403  10.1740   -2.0336
 423  NCX  N  NR5   0  -0.254   5.0342  10.5246   -3.3141
 423  CCW  C  CR15  0  -0.075   5.1530   9.7718   -4.4169
 423  NCY  N  N     0  -0.105   5.5188  11.7396   -3.5151
 423  NCZ  N  N     0  -0.304   5.9413  11.7991   -4.7310
 423  CDA  C  CR5   0   0.139   5.7370  10.6087   -5.3362
 423  CCP  C  CH2   0  -0.297   6.0524  10.3924   -6.7749
 423  OCO  O  O2    0  -0.503   4.8710  10.5415   -7.5673
 423  CAK  C  CT    0   0.465   4.2193   9.4003   -8.0243
 423  CAL  C  C     0   0.525   5.0241   8.9100   -9.2540
 423  OAM  O  OH1   0  -0.572   4.7616   9.6160  -10.3339
 423  OAN  O  O     0  -0.433   5.8518   8.0336   -9.2078
 423  OAJ  O  O2    0  -0.504   4.2608   8.4253   -7.0377
 423  CAH  C  CH2   0  -0.565   2.7805   9.8033   -8.3313
 423  CAF  C  CH1   0   0.049   1.8628   8.6043   -8.5517
 423  OAG  O  OH1   0  -0.655   0.5193   9.0019   -8.6321
 423  CAE  C  CH1   0  -0.127   2.0062   7.6482   -7.3721
 423  NAD  N  NH1   0  -0.620   1.1585   6.4939   -7.5465
 423  CAB  C  C     0   0.554   0.5244   5.8792   -6.5377
 423  OAA  O  O     0  -0.517   0.6360   6.2408   -5.3652
 423  CAC  C  CH3   0  -0.779  -0.3046   4.6829   -6.9147
 423  CAI  C  CH1   0   0.018   3.4869   7.2587   -7.2586
 423  CAO  C  CH1   0  -0.025   3.8112   6.2808   -6.1305
 423  OAP  O  OH1   0  -0.688   3.4081   6.7645   -4.8734
 423  CAQ  C  CH1   0   0.007   5.3221   5.9803   -6.0635
 423  OAR  O  OH1   0  -0.683   5.8335   5.6496   -7.3320
 423  CAS  C  CH2   0  -0.157   5.5808   4.8056   -5.1378
 423  OAT  O  OH1   0  -0.666   6.9700   4.6141   -5.0163
 423  CDJ  C  CH2   0  -0.353   1.8449  10.2973   -3.6859
 423  CDG  C  CH2   0  -0.339   2.0180  11.6076   -4.4614
 423  NDC  N  NR5   0  -0.236   0.9633  12.5608   -4.1824
 423  CDB  C  CR15  0  -0.069  -0.3360  12.4594   -4.4962
 423  NDD  N  N     0  -0.096   1.1840  13.6227   -3.4251
 423  NDE  N  N     0  -0.308   0.0565  14.2166   -3.2353
 423  CDF  C  CR5   0   0.139  -0.9188  13.5343   -3.8745
 423  CCJ  C  CH2   0  -0.296  -2.3603  13.8887   -3.7987
 423  OCI  O  O2    0  -0.491  -3.0172  13.0309   -2.8591
 423  CBY  C  CT    0   0.453  -3.4928  13.5697   -1.6750
 423  CBZ  C  C     0   0.506  -2.3190  14.2613   -0.9321
 423  OCA  O  O     0  -0.418  -2.1484  15.4532   -0.9046
 423  OCB  O  OH1   0  -0.575  -1.5053  13.3857   -0.3761
 423  OBX  O  O2    0  -0.500  -4.4595  14.5191   -1.9938
 423  CBV  C  CH2   0  -0.552  -4.1095  12.4156   -0.8912
 423  CBT  C  CH1   0   0.046  -4.9346  12.8993    0.2948
 423  OBU  O  OH1   0  -0.656  -5.6146  11.8370    0.9114
 423  CBS  C  CH1   0  -0.128  -5.9684  13.9053   -0.1985
 423  NBR  N  NH1   0  -0.625  -6.7481  14.4054    0.9098
 423  CBP  C  C     0   0.548  -8.0561  14.6938    0.8414
 423  OBO  O  O     0  -0.516  -8.7055  14.6124   -0.2007
 423  CBQ  C  CH3   0  -0.770  -8.7026  15.1324    2.1274
 423  CBW  C  CH1   0   0.015  -5.2384  15.0435   -0.9308
 423  CCC  C  CH1   0  -0.021  -6.1821  16.0847   -1.5359
 423  OCD  O  OH1   0  -0.690  -7.1552  15.4993   -2.3610
 423  CCE  C  CH1   0   0.011  -5.4250  17.1307   -2.3752
 423  OCF  O  OH1   0  -0.679  -4.2972  17.6325   -1.6981
 423  CCG  C  CH2   0  -0.155  -6.3428  18.3008   -2.6750
 423  OCH  O  OH1   0  -0.669  -5.7173  19.1576   -3.6033
 423  H1   H  HOH1  0   0.457  -4.0720   0.4114    0.6911
 423  H2   H  HCH2  0   0.203  -3.6449   1.4975   -1.4390
 423  H3   H  HCH2  0   0.196  -3.1103  -0.1787   -1.2524
 423  H4   H  HCH1  0   0.210  -1.4496   2.3179   -0.7108
 423  H5   H  HOH1  0   0.447  -1.0212   0.3956    0.5991
 423  H6   H  HCH1  0   0.224  -1.1777   0.1104   -2.7818
 423  H7   H  HOH1  0   0.457  -1.9669   1.5953   -4.1757
 423  H8   H  HCH1  0   0.239   1.0015   0.8540   -2.1848
 423  H9   H  HCH1  0   0.275   0.0776   2.2113   -4.7604
 423  H10  H  HNH1  0   0.409   1.4449  -0.3986   -4.5780
 423  H11  H  HCH3  0   0.270  -1.0040  -2.2695   -5.4961
 423  H12  H  HCH3  0   0.270  -0.4436  -1.6465   -7.0392
 423  H13  H  HCH3  0   0.254   0.7295  -2.0806   -5.7884
 423  H14  H  HCH1  0   0.225   2.8832   1.4457   -3.8943
 423  H15  H  HOH1  0   0.453   2.5344   1.4178   -6.1590
 423  H16  H  HCH2  0   0.281   3.2505   3.8958   -3.8130
 423  H17  H  HCH2  0   0.274   1.5753   4.1753   -4.2854
 423  H18  H  HOH1  0   0.485   3.0011   1.8581    0.2438
 423  H19  H  HCH2  0   0.256   0.4377   4.4191   -0.2549
 423  H20  H  HCH2  0   0.242   2.0648   4.9833    0.1260
 423  H21  H  HCR5  0   0.303   0.4758   7.2252   -2.6855
 423  H22  H  HCH2  0   0.295  -1.2374  10.0983   -1.0582
 423  H23  H  HCH2  0   0.277  -0.6932   9.5245   -2.6223
 423  H24  H  HCH2  0   0.255   1.0102  10.8721   -0.4755
 423  H25  H  HCH2  0   0.230   0.3257  11.7094   -1.8374
 423  H27  H  HCH2  0   0.265   3.0694  10.8960   -0.6145
 423  H28  H  HCH2  0   0.226   3.2877  11.9920   -1.9544
 423  H29  H  HCH2  0   0.281   4.2625   9.0996   -2.0358
 423  H30  H  HCH2  0   0.291   5.1824  10.3856   -1.2645
 423  H31  H  HCR5  0   0.321   4.8055   8.7536   -4.4627
 423  H32  H  HCH2  0   0.254   6.5415   9.4303   -6.9320
 423  H33  H  HCH2  0   0.262   6.7441  11.1675   -7.1072
 423  H34  H  HOH1  0   0.490   5.3282   9.3362  -11.0711
 423  H35  H  HCH2  0   0.278   2.7316  10.4788   -9.1865
 423  H36  H  HCH2  0   0.283   2.4138  10.3521   -7.4603
 423  H37  H  HCH1  0   0.223   2.1650   8.0707   -9.4674
 423  H38  H  HOH1  0   0.456   0.4018   9.5229   -9.4333
 423  H39  H  HCH1  0   0.277   1.6934   8.1726   -6.4646
 423  H40  H  HNH1  0   0.410   1.0399   6.1284   -8.4793
 423  H41  H  HCH3  0   0.272   0.2676   3.7799   -6.6930
 423  H42  H  HCH3  0   0.267  -1.2109   4.6559   -6.3133
 423  H43  H  HCH3  0   0.258  -0.5735   4.6620   -7.9690
 423  H44  H  HCH1  0   0.238   3.7672   6.7693   -8.2015
 423  H45  H  HCH1  0   0.230   3.3008   5.3369   -6.3745
 423  H46  H  HOH1  0   0.465   2.4429   6.6759   -4.8145
 423  H47  H  HCH1  0   0.218   5.8361   6.8588   -5.6488
 423  H48  H  HOH1  0   0.455   5.9686   6.4608   -7.8375
 423  H49  H  HCH2  0   0.186   5.0791   3.9137   -5.5420
 423  H50  H  HCH2  0   0.204   5.1222   5.0210   -4.1669
 423  H51  H  HOH1  0   0.451   7.1186   3.9121   -4.3769
 423  H52  H  HCH2  0   0.269   0.8841   9.8574   -3.9611
 423  H53  H  HCH2  0   0.268   2.5812   9.5972   -4.0836
 423  H54  H  HCH2  0   0.271   2.9594  12.1046   -4.2375
 423  H55  H  HCH2  0   0.299   2.0104  11.3882   -5.5287
 423  H56  H  HCR5  0   0.315  -0.7349  11.6651   -5.1053
 423  H57  H  HCH2  0   0.266  -2.8408  13.7206   -4.7631
 423  H58  H  HCH2  0   0.263  -2.4801  14.9468   -3.5597
 423  H59  H  HOH1  0   0.488  -0.7414  13.8343    0.0207
 423  H60  H  HCH2  0   0.285  -3.3412  11.7133   -0.5634
 423  H61  H  HCH2  0   0.268  -4.7714  11.8811   -1.5785
 423  H62  H  HCH1  0   0.223  -4.2775  13.4084    1.0194
 423  H63  H  HOH1  0   0.456  -4.9672  11.2624    1.3328
 423  H64  H  HCH1  0   0.271  -6.6392  13.3930   -0.8938
 423  H65  H  HNH1  0   0.408  -6.2796  14.5228    1.7952
 423  H66  H  HCH3  0   0.269  -9.1189  16.1311    1.9977
 423  H67  H  HCH3  0   0.270  -9.5307  14.4630    2.3592
 423  H68  H  HCH3  0   0.254  -8.0218  15.1471    2.9757
 423  H69  H  HCH1  0   0.237  -4.6067  15.5516   -0.1897
 423  H70  H  HCH1  0   0.217  -6.6386  16.6160   -0.6875
 423  H71  H  HOH1  0   0.457  -7.8318  15.1166   -1.7769
 423  H72  H  HCH1  0   0.209  -5.1408  16.6628   -3.3279
 423  H73  H  HOH1  0   0.451  -3.5998  16.9666   -1.7102
 423  H74  H  HCH2  0   0.188  -6.5693  18.8202   -1.7322
 423  H75  H  HCH2  0   0.204  -7.2908  17.9123   -3.0614
 423  H76  H  HOH1  0   0.451  -6.3256  19.8753   -3.8005

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
 423  CAC  CAB  single    1.503  0.020  1.503
 423  CAB  NAD  single    1.341  0.020  1.341
 423  CAB  OAA  double    1.232  0.020  1.232
 423  NAD  CAE  single    1.443  0.020  1.443
 423  OAR  CAQ  single    1.407  0.020  1.407
 423  CAS  OAT  single    1.408  0.020  1.408
 423  CAS  CAQ  single    1.518  0.020  1.518
 423  CAO  CAQ  single    1.542  0.020  1.542
 423  CAO  CAI  single    1.528  0.020  1.528
 423  CAO  OAP  single    1.406  0.020  1.406
 423  CAI  CAE  single    1.535  0.020  1.535
 423  CAI  OAJ  single    1.417  0.020  1.417
 423  CAE  CAF  single    1.525  0.020  1.525
 423  OAN  CAL  double    1.206  0.020  1.206
 423  CAF  OAG  single    1.403  0.020  1.403
 423  CAF  CAH  single    1.526  0.020  1.526
 423  CAL  OAM  single    1.317  0.020  1.317
 423  CAL  CAK  single    1.549  0.020  1.549
 423  OAJ  CAK  single    1.388  0.020  1.388
 423  CAK  CAH  single    1.525  0.020  1.525
 423  CAK  OCO  single    1.391  0.020  1.391
 423  OCO  CCP  single    1.430  0.020  1.430
 423  CCP  CDA  single    1.489  0.020  1.489
 423  CDA  NCZ  aromatic  1.351  0.020  1.351
 423  CDA  CCW  aromatic  1.373  0.020  1.373
 423  OBO  CBP  double    1.231  0.020  1.231
 423  NCZ  NCY  aromatic  1.289  0.020  1.289
 423  CCW  NCX  aromatic  1.340  0.020  1.340
 423  CBQ  CBP  single    1.505  0.020  1.505
 423  CBP  NBR  single    1.341  0.020  1.341
 423  OCD  CCC  single    1.404  0.020  1.404
 423  OBA  CAZ  single    1.406  0.020  1.406
 423  NCY  NCX  aromatic  1.323  0.020  1.323
 423  NCX  CDI  single    1.454  0.020  1.454
 423  NBR  CBS  single    1.444  0.020  1.444
 423  CCC  CCE  single    1.540  0.020  1.540
 423  CCC  CBW  single    1.530  0.020  1.530
 423  CCG  OCH  single    1.410  0.020  1.410
 423  CCG  CCE  single    1.517  0.020  1.517
 423  CBS  CBW  single    1.538  0.020  1.538
 423  CBS  CBT  single    1.525  0.020  1.525
 423  CAZ  CBB  single    1.515  0.020  1.515
 423  CAZ  CAY  single    1.529  0.020  1.529
 423  OBU  CBT  single    1.404  0.020  1.404
 423  CBB  CBE  single    1.519  0.020  1.519
 423  CCE  OCF  single    1.408  0.020  1.408
 423  CDG  CDJ  single    1.532  0.020  1.532
 423  CDG  NDC  single    1.449  0.020  1.449
 423  CBW  OBX  single    1.418  0.020  1.418
 423  CDI  CDM  single    1.526  0.020  1.526
 423  CDJ  NDK  single    1.447  0.020  1.447
 423  OAU  CAV  double    1.228  0.020  1.228
 423  CAW  CAV  single    1.505  0.020  1.505
 423  CAV  NAX  single    1.345  0.020  1.345
 423  CBT  CBV  single    1.524  0.020  1.524
 423  OBH  CBF  double    1.203  0.020  1.203
 423  OBX  CBY  single    1.392  0.020  1.392
 423  NAX  CAY  single    1.445  0.020  1.445
 423  CBV  CBY  single    1.525  0.020  1.525
 423  CAY  CBC  single    1.537  0.020  1.537
 423  CDB  NDC  aromatic  1.340  0.020  1.340
 423  CDB  CDF  aromatic  1.372  0.020  1.372
 423  NDC  NDD  aromatic  1.323  0.020  1.323
 423  CBE  CBF  single    1.552  0.020  1.552
 423  CBE  OCL  single    1.390  0.020  1.390
 423  CBE  OBD  single    1.392  0.020  1.392
 423  CBY  OCI  single    1.385  0.020  1.385
 423  CBY  CBZ  single    1.552  0.020  1.552
 423  CBF  OBG  single    1.320  0.020  1.320
 423  CDM  NDK  single    1.451  0.020  1.451
 423  NDK  CDL  single    1.452  0.020  1.452
 423  OCI  CCJ  single    1.432  0.020  1.432
 423  OCL  CCM  single    1.417  0.020  1.417
 423  CDF  CCJ  single    1.486  0.020  1.486
 423  CDF  NDE  aromatic  1.351  0.020  1.351
 423  NDD  NDE  aromatic  1.288  0.020  1.288
 423  CBC  OBD  single    1.417  0.020  1.417
 423  CBC  CBI  single    1.535  0.020  1.535
 423  CCR  CCV  aromatic  1.372  0.020  1.372
 423  CCR  NCS  aromatic  1.345  0.020  1.345
 423  CBZ  OCA  double    1.204  0.020  1.204
 423  CBZ  OCB  single    1.318  0.020  1.318
 423  CCM  CCV  single    1.489  0.020  1.489
 423  CCV  NCU  aromatic  1.348  0.020  1.348
 423  CDL  CDH  single    1.521  0.020  1.521
 423  CBI  OBJ  single    1.405  0.020  1.405
 423  CBI  CBK  single    1.529  0.020  1.529
 423  NCS  CDH  single    1.449  0.020  1.449
 423  NCS  NCT  aromatic  1.318  0.020  1.318
 423  NCU  NCT  aromatic  1.290  0.020  1.290
 423  OBL  CBK  single    1.409  0.020  1.409
 423  CBK  CBM  single    1.522  0.020  1.522
 423  CBM  OBN  single    1.414  0.020  1.414
 423  OBN  H1   single    0.850  0.020  0.980
 423  CBM  H2   single    0.970  0.020  1.090
 423  CBM  H3   single    0.970  0.020  1.090
 423  CBK  H4   single    0.970  0.020  1.090
 423  OBL  H5   single    0.850  0.020  0.980
 423  CBI  H6   single    0.970  0.020  1.090
 423  OBJ  H7   single    0.850  0.020  0.980
 423  CBC  H8   single    0.970  0.020  1.090
 423  CAY  H9   single    0.970  0.020  1.090
 423  NAX  H10  single    0.860  0.020  1.020
 423  CAW  H11  single    0.970  0.020  1.090
 423  CAW  H12  single    0.970  0.020  1.090
 423  CAW  H13  single    0.970  0.020  1.090
 423  CAZ  H14  single    0.970  0.020  1.090
 423  OBA  H15  single    0.850  0.020  0.980
 423  CBB  H16  single    0.970  0.020  1.090
 423  CBB  H17  single    0.970  0.020  1.090
 423  OBG  H18  single    0.850  0.020  0.980
 423  CCM  H19  single    0.970  0.020  1.090
 423  CCM  H20  single    0.970  0.020  1.090
 423  CCR  H21  single    0.930  0.020  1.080
 423  CDH  H22  single    0.970  0.020  1.090
 423  CDH  H23  single    0.970  0.020  1.090
 423  CDL  H24  single    0.970  0.020  1.090
 423  CDL  H25  single    0.970  0.020  1.090
 423  CDM  H27  single    0.970  0.020  1.090
 423  CDM  H28  single    0.970  0.020  1.090
 423  CDI  H29  single    0.970  0.020  1.090
 423  CDI  H30  single    0.970  0.020  1.090
 423  CCW  H31  single    0.930  0.020  1.080
 423  CCP  H32  single    0.970  0.020  1.090
 423  CCP  H33  single    0.970  0.020  1.090
 423  OAM  H34  single    0.850  0.020  0.980
 423  CAH  H35  single    0.970  0.020  1.090
 423  CAH  H36  single    0.970  0.020  1.090
 423  CAF  H37  single    0.970  0.020  1.090
 423  OAG  H38  single    0.850  0.020  0.980
 423  CAE  H39  single    0.970  0.020  1.090
 423  NAD  H40  single    0.860  0.020  1.020
 423  CAC  H41  single    0.970  0.020  1.090
 423  CAC  H42  single    0.970  0.020  1.090
 423  CAC  H43  single    0.970  0.020  1.090
 423  CAI  H44  single    0.970  0.020  1.090
 423  CAO  H45  single    0.970  0.020  1.090
 423  OAP  H46  single    0.850  0.020  0.980
 423  CAQ  H47  single    0.970  0.020  1.090
 423  OAR  H48  single    0.850  0.020  0.980
 423  CAS  H49  single    0.970  0.020  1.090
 423  CAS  H50  single    0.970  0.020  1.090
 423  OAT  H51  single    0.850  0.020  0.980
 423  CDJ  H52  single    0.970  0.020  1.090
 423  CDJ  H53  single    0.970  0.020  1.090
 423  CDG  H54  single    0.970  0.020  1.090
 423  CDG  H55  single    0.970  0.020  1.090
 423  CDB  H56  single    0.930  0.020  1.080
 423  CCJ  H57  single    0.970  0.020  1.090
 423  CCJ  H58  single    0.970  0.020  1.090
 423  OCB  H59  single    0.850  0.020  0.980
 423  CBV  H60  single    0.970  0.020  1.090
 423  CBV  H61  single    0.970  0.020  1.090
 423  CBT  H62  single    0.970  0.020  1.090
 423  OBU  H63  single    0.850  0.020  0.980
 423  CBS  H64  single    0.970  0.020  1.090
 423  NBR  H65  single    0.860  0.020  1.020
 423  CBQ  H66  single    0.970  0.020  1.090
 423  CBQ  H67  single    0.970  0.020  1.090
 423  CBQ  H68  single    0.970  0.020  1.090
 423  CBW  H69  single    0.970  0.020  1.090
 423  CCC  H70  single    0.970  0.020  1.090
 423  OCD  H71  single    0.850  0.020  0.980
 423  CCE  H72  single    0.970  0.020  1.090
 423  OCF  H73  single    0.850  0.020  0.980
 423  CCG  H74  single    0.970  0.020  1.090
 423  CCG  H75  single    0.970  0.020  1.090
 423  OCH  H76  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
 423  H1   OBN  CBM  108.56  3.000
 423  H3   CBM  H2   107.60  3.000
 423  H3   CBM  CBK  109.33  3.000
 423  H2   CBM  CBK  110.09  3.000
 423  H3   CBM  OBN  111.40  3.000
 423  H2   CBM  OBN  111.47  3.000
 423  CBK  CBM  OBN  106.95  3.000
 423  H4   CBK  CBI  109.24  3.000
 423  H4   CBK  OBL  110.88  3.000
 423  CBI  CBK  OBL  107.01  3.000
 423  H4   CBK  CBM  107.92  3.000
 423  OBL  CBK  CBM  110.47  3.000
 423  CBI  CBK  CBM  111.34  3.000
 423  H5   OBL  CBK  107.50  3.000
 423  H6   CBI  CBC  106.64  3.000
 423  H6   CBI  OBJ  111.19  3.000
 423  CBC  CBI  OBJ  111.55  3.000
 423  H6   CBI  CBK  106.49  3.000
 423  OBJ  CBI  CBK  108.22  3.000
 423  CBC  CBI  CBK  112.67  3.000
 423  H7   OBJ  CBI  107.15  3.000
 423  H8   CBC  CAY  108.39  3.000
 423  H8   CBC  OBD  110.99  3.000
 423  CAY  CBC  OBD  110.01  3.000
 423  H8   CBC  CBI  108.28  3.000
 423  OBD  CBC  CBI  107.18  3.000
 423  CAY  CBC  CBI  112.01  3.000
 423  CBE  OBD  CBC  117.51  3.000
 423  H9   CAY  CAZ  107.23  3.000
 423  H9   CAY  NAX  108.28  3.000
 423  CAZ  CAY  NAX  109.99  3.000
 423  H9   CAY  CBC  109.31  3.000
 423  NAX  CAY  CBC  111.54  3.000
 423  CAZ  CAY  CBC  110.37  3.000
 423  H10  NAX  CAV  118.01  3.000
 423  H10  NAX  CAY  117.76  3.000
 423  CAV  NAX  CAY  124.11  3.000
 423  CAW  CAV  OAU  121.36  3.000
 423  CAW  CAV  NAX  115.77  3.000
 423  OAU  CAV  NAX  122.87  3.000
 423  H13  CAW  H12  108.69  3.000
 423  H13  CAW  H11  108.56  3.000
 423  H12  CAW  H11  107.35  3.000
 423  H13  CAW  CAV  113.48  3.000
 423  H12  CAW  CAV  109.38  3.000
 423  H11  CAW  CAV  109.20  3.000
 423  H14  CAZ  CBB  109.91  3.000
 423  H14  CAZ  OBA  110.34  3.000
 423  CBB  CAZ  OBA  107.10  3.000
 423  H14  CAZ  CAY  108.58  3.000
 423  CBB  CAZ  CAY  109.03  3.000
 423  OBA  CAZ  CAY  111.87  3.000
 423  H15  OBA  CAZ  108.94  3.000
 423  H17  CBB  H16  107.90  3.000
 423  H17  CBB  CBE  107.11  3.000
 423  H16  CBB  CBE  110.50  3.000
 423  H17  CBB  CAZ  108.87  3.000
 423  H16  CBB  CAZ  110.39  3.000
 423  CBE  CBB  CAZ  111.92  3.000
 423  OCL  CBE  CBF  108.18  3.000
 423  OCL  CBE  CBB  106.21  3.000
 423  CBF  CBE  CBB  110.94  3.000
 423  OCL  CBE  OBD  107.89  3.000
 423  CBF  CBE  OBD  112.17  3.000
 423  CBB  CBE  OBD  111.17  3.000
 423  OBH  CBF  OBG  124.29  3.000
 423  OBG  CBF  CBE  112.97  3.000
 423  OBH  CBF  CBE  122.67  3.000
 423  H18  OBG  CBF  110.11  3.000
 423  CCM  OCL  CBE  118.73  3.000
 423  H20  CCM  H19  107.32  3.000
 423  H20  CCM  CCV  109.51  3.000
 423  H19  CCM  CCV  109.69  3.000
 423  H20  CCM  OCL  111.41  3.000
 423  H19  CCM  OCL  111.87  3.000
 423  CCV  CCM  OCL  107.04  3.000
 423  NCU  CCV  CCR  107.99  3.000
 423  NCU  CCV  CCM  121.73  3.000
 423  CCR  CCV  CCM  130.26  3.000
 423  H21  CCR  NCS  122.91  3.000
 423  H21  CCR  CCV  133.26  3.000
 423  NCS  CCR  CCV  103.83  3.000
 423  NCT  NCU  CCV  109.10  3.000
 423  NCS  NCT  NCU  108.00  3.000
 423  CDH  NCS  NCT  119.88  3.000
 423  NCT  NCS  CCR  111.08  3.000
 423  CDH  NCS  CCR  128.89  3.000
 423  H23  CDH  H22  107.11  3.000
 423  H23  CDH  CDL  112.57  3.000
 423  H22  CDH  CDL  109.06  3.000
 423  H23  CDH  NCS  107.83  3.000
 423  H22  CDH  NCS  108.17  3.000
 423  CDL  CDH  NCS  111.91  3.000
 423  H25  CDL  H24  105.37  3.000
 423  H25  CDL  NDK  115.01  3.000
 423  H24  CDL  NDK  107.96  3.000
 423  H25  CDL  CDH  107.23  3.000
 423  H24  CDL  CDH  107.45  3.000
 423  NDK  CDL  CDH  113.30  3.000
 423  CDJ  NDK  CDM  116.31  3.000
 423  CDM  NDK  CDL  113.13  3.000
 423  CDJ  NDK  CDL  116.29  3.000
 423  H28  CDM  H27  105.65  3.000
 423  H28  CDM  CDI  109.18  3.000
 423  H27  CDM  CDI  105.62  3.000
 423  H28  CDM  NDK  113.77  3.000
 423  H27  CDM  NDK  106.98  3.000
 423  CDI  CDM  NDK  114.87  3.000
 423  H30  CDI  H29  107.71  3.000
 423  H30  CDI  NCX  107.26  3.000
 423  H29  CDI  NCX  107.62  3.000
 423  H30  CDI  CDM  108.81  3.000
 423  H29  CDI  CDM  110.61  3.000
 423  NCX  CDI  CDM  114.57  3.000
 423  NCY  NCX  CCW  110.99  3.000
 423  NCY  NCX  CDI  120.30  3.000
 423  CCW  NCX  CDI  128.69  3.000
 423  H31  CCW  CDA  133.23  3.000
 423  H31  CCW  NCX  122.50  3.000
 423  CDA  CCW  NCX  104.25  3.000
 423  NCZ  NCY  NCX  107.80  3.000
 423  CDA  NCZ  NCY  109.41  3.000
 423  CCP  CDA  NCZ  121.93  3.000
 423  NCZ  CDA  CCW  107.54  3.000
 423  CCP  CDA  CCW  130.42  3.000
 423  H33  CCP  H32  107.37  3.000
 423  H33  CCP  OCO  106.31  3.000
 423  H32  CCP  OCO  112.49  3.000
 423  H33  CCP  CDA  109.00  3.000
 423  H32  CCP  CDA  111.25  3.000
 423  OCO  CCP  CDA  110.20  3.000
 423  CAK  OCO  CCP  118.90  3.000
 423  CAH  CAK  OAJ  110.91  3.000
 423  CAH  CAK  CAL  114.44  3.000
 423  OAJ  CAK  CAL  109.05  3.000
 423  CAH  CAK  OCO  106.93  3.000
 423  OAJ  CAK  OCO  109.20  3.000
 423  CAL  CAK  OCO  106.08  3.000
 423  OAN  CAL  OAM  123.90  3.000
 423  OAM  CAL  CAK  112.19  3.000
 423  OAN  CAL  CAK  123.77  3.000
 423  H34  OAM  CAL  110.60  3.000
 423  CAI  OAJ  CAK  116.82  3.000
 423  H36  CAH  H35  107.39  3.000
 423  H36  CAH  CAF  107.93  3.000
 423  H35  CAH  CAF  110.27  3.000
 423  H36  CAH  CAK  106.78  3.000
 423  H35  CAH  CAK  111.32  3.000
 423  CAF  CAH  CAK  112.88  3.000
 423  H37  CAF  CAE  108.26  3.000
 423  H37  CAF  OAG  110.62  3.000
 423  CAE  CAF  OAG  108.18  3.000
 423  H37  CAF  CAH  109.61  3.000
 423  OAG  CAF  CAH  111.19  3.000
 423  CAE  CAF  CAH  108.92  3.000
 423  H38  OAG  CAF  108.52  3.000
 423  H39  CAE  CAI  109.64  3.000
 423  H39  CAE  NAD  108.41  3.000
 423  CAI  CAE  NAD  111.88  3.000
 423  H39  CAE  CAF  108.31  3.000
 423  CAI  CAE  CAF  107.87  3.000
 423  NAD  CAE  CAF  110.66  3.000
 423  H40  NAD  CAB  118.30  3.000
 423  H40  NAD  CAE  118.08  3.000
 423  CAB  NAD  CAE  123.62  3.000
 423  CAC  CAB  OAA  121.48  3.000
 423  OAA  CAB  NAD  122.59  3.000
 423  CAC  CAB  NAD  115.91  3.000
 423  H43  CAC  H42  109.22  3.000
 423  H43  CAC  H41  108.08  3.000
 423  H42  CAC  H41  107.68  3.000
 423  H43  CAC  CAB  113.23  3.000
 423  H42  CAC  CAB  109.90  3.000
 423  H41  CAC  CAB  108.55  3.000
 423  H44  CAI  CAO  107.12  3.000
 423  H44  CAI  CAE  107.19  3.000
 423  CAO  CAI  CAE  114.94  3.000
 423  H44  CAI  OAJ  111.17  3.000
 423  CAE  CAI  OAJ  109.23  3.000
 423  CAO  CAI  OAJ  107.21  3.000
 423  H45  CAO  CAQ  107.27  3.000
 423  H45  CAO  OAP  111.12  3.000
 423  CAQ  CAO  OAP  108.01  3.000
 423  H45  CAO  CAI  106.67  3.000
 423  OAP  CAO  CAI  112.28  3.000
 423  CAQ  CAO  CAI  111.39  3.000
 423  H46  OAP  CAO  107.93  3.000
 423  H47  CAQ  CAS  107.99  3.000
 423  H47  CAQ  OAR  110.98  3.000
 423  CAS  CAQ  OAR  107.82  3.000
 423  H47  CAQ  CAO  108.59  3.000
 423  CAS  CAQ  CAO  110.14  3.000
 423  OAR  CAQ  CAO  111.27  3.000
 423  H48  OAR  CAQ  108.99  3.000
 423  H50  CAS  H49  107.11  3.000
 423  H50  CAS  OAT  111.32  3.000
 423  H49  CAS  OAT  111.80  3.000
 423  H50  CAS  CAQ  108.49  3.000
 423  H49  CAS  CAQ  109.00  3.000
 423  OAT  CAS  CAQ  109.04  3.000
 423  H51  OAT  CAS  108.02  3.000
 423  H53  CDJ  H52  104.08  3.000
 423  H53  CDJ  CDG  106.73  3.000
 423  H52  CDJ  CDG  108.44  3.000
 423  H53  CDJ  NDK  109.73  3.000
 423  H52  CDJ  NDK  108.99  3.000
 423  CDG  CDJ  NDK  117.97  3.000
 423  H55  CDG  H54  107.44  3.000
 423  H55  CDG  NDC  108.42  3.000
 423  H54  CDG  NDC  106.84  3.000
 423  H55  CDG  CDJ  108.83  3.000
 423  H54  CDG  CDJ  112.59  3.000
 423  NDC  CDG  CDJ  112.51  3.000
 423  NDD  NDC  CDB  110.89  3.000
 423  NDD  NDC  CDG  121.13  3.000
 423  CDB  NDC  CDG  127.64  3.000
 423  H56  CDB  CDF  132.57  3.000
 423  H56  CDB  NDC  123.16  3.000
 423  CDF  CDB  NDC  104.27  3.000
 423  NDE  NDD  NDC  107.96  3.000
 423  CDF  NDE  NDD  109.23  3.000
 423  CCJ  CDF  NDE  123.75  3.000
 423  NDE  CDF  CDB  107.66  3.000
 423  CCJ  CDF  CDB  128.47  3.000
 423  H58  CCJ  H57  107.14  3.000
 423  H58  CCJ  OCI  112.75  3.000
 423  H57  CCJ  OCI  106.61  3.000
 423  H58  CCJ  CDF  110.42  3.000
 423  H57  CCJ  CDF  110.21  3.000
 423  OCI  CCJ  CDF  109.61  3.000
 423  CBY  OCI  CCJ  119.05  3.000
 423  CBV  CBY  OBX  110.67  3.000
 423  CBV  CBY  CBZ  113.39  3.000
 423  OBX  CBY  CBZ  109.33  3.000
 423  CBZ  CBY  OCI  108.84  3.000
 423  CBV  CBY  OCI  106.49  3.000
 423  OBX  CBY  OCI  107.94  3.000
 423  OCB  CBZ  OCA  124.07  3.000
 423  OCB  CBZ  CBY  111.89  3.000
 423  OCA  CBZ  CBY  124.00  3.000
 423  H59  OCB  CBZ  110.56  3.000
 423  CBW  OBX  CBY  117.51  3.000
 423  H61  CBV  H60  107.47  3.000
 423  H61  CBV  CBT  108.46  3.000
 423  H60  CBV  CBT  110.60  3.000
 423  H61  CBV  CBY  106.95  3.000
 423  H60  CBV  CBY  110.89  3.000
 423  CBT  CBV  CBY  112.26  3.000
 423  H62  CBT  CBS  108.18  3.000
 423  H62  CBT  OBU  110.45  3.000
 423  CBS  CBT  OBU  108.24  3.000
 423  H62  CBT  CBV  109.59  3.000
 423  OBU  CBT  CBV  111.34  3.000
 423  CBS  CBT  CBV  108.96  3.000
 423  H63  OBU  CBT  108.55  3.000
 423  H64  CBS  CBW  109.58  3.000
 423  H64  CBS  NBR  108.60  3.000
 423  CBW  CBS  NBR  111.43  3.000
 423  H64  CBS  CBT  108.21  3.000
 423  CBW  CBS  CBT  108.70  3.000
 423  NBR  CBS  CBT  110.26  3.000
 423  H65  NBR  CBP  118.21  3.000
 423  H65  NBR  CBS  117.59  3.000
 423  CBP  NBR  CBS  124.18  3.000
 423  CBQ  CBP  OBO  121.09  3.000
 423  CBQ  CBP  NBR  115.98  3.000
 423  OBO  CBP  NBR  122.93  3.000
 423  H68  CBQ  H67  108.54  3.000
 423  H68  CBQ  H66  108.63  3.000
 423  H67  CBQ  H66  107.33  3.000
 423  H68  CBQ  CBP  113.68  3.000
 423  H67  CBQ  CBP  109.23  3.000
 423  H66  CBQ  CBP  109.24  3.000
 423  H69  CBW  CCC  107.87  3.000
 423  H69  CBW  CBS  107.10  3.000
 423  CCC  CBW  CBS  113.53  3.000
 423  H69  CBW  OBX  111.15  3.000
 423  CBS  CBW  OBX  110.12  3.000
 423  CCC  CBW  OBX  107.09  3.000
 423  H70  CCC  CCE  107.23  3.000
 423  H70  CCC  OCD  111.53  3.000
 423  CCE  CCC  OCD  107.68  3.000
 423  H70  CCC  CBW  106.23  3.000
 423  CCE  CCC  CBW  111.99  3.000
 423  OCD  CCC  CBW  112.10  3.000
 423  H71  OCD  CCC  107.07  3.000
 423  H72  CCE  CCG  108.28  3.000
 423  H72  CCE  OCF  111.19  3.000
 423  CCG  CCE  OCF  107.74  3.000
 423  H72  CCE  CCC  108.09  3.000
 423  OCF  CCE  CCC  111.95  3.000
 423  CCG  CCE  CCC  109.52  3.000
 423  H73  OCF  CCE  109.10  3.000
 423  H75  CCG  H74  106.96  3.000
 423  H75  CCG  OCH  111.55  3.000
 423  H74  CCG  OCH  111.64  3.000
 423  H75  CCG  CCE  108.65  3.000
 423  H74  CCG  CCE  108.63  3.000
 423  OCH  CCG  CCE  109.30  3.000
 423  H76  OCH  CCG  107.94  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
 423  CONST_01  NCT  NCS  CCR  CCV     0.00   0.0  0
 423  CONST_02  NCS  NCT  NCU  CCV     0.00   0.0  0
 423  CONST_03  NCT  NCU  CCV  CCR     0.00   0.0  0
 423  CONST_04  NCU  NCT  NCS  CCR     0.00   0.0  0
 423  CONST_05  NCS  CCR  CCV  NCU     0.00   0.0  0
 423  CONST_06  NCZ  CDA  CCW  NCX     0.00   0.0  0
 423  CONST_07  CDA  NCZ  NCY  NCX     0.00   0.0  0
 423  CONST_08  NCY  NCZ  CDA  CCW     0.00   0.0  0
 423  CONST_09  NCZ  NCY  NCX  CCW     0.00   0.0  0
 423  CONST_10  CDA  CCW  NCX  NCY     0.00   0.0  0
 423  CONST_11  NDE  CDF  CDB  NDC     0.00   0.0  0
 423  CONST_12  CDF  NDE  NDD  NDC     0.00   0.0  0
 423  CONST_13  NDE  NDD  NDC  CDB     0.00   0.0  0
 423  CONST_14  NDD  NDE  CDF  CDB     0.00   0.0  0
 423  CONST_15  CDF  CDB  NDC  NDD     0.00   0.0  0
 423  CONST_16  NCS  CCR  CCV  CCM   180.00   0.0  0
 423  CONST_17  NCT  NCU  CCV  CCM   180.00   0.0  0
 423  CONST_18  CDH  NCS  CCR  CCV   180.00   0.0  0
 423  CONST_19  CDH  NCS  NCT  NCU   180.00   0.0  0
 423  CONST_20  CDA  CCW  NCX  CDI   180.00   0.0  0
 423  CONST_21  NCZ  NCY  NCX  CDI   180.00   0.0  0
 423  CONST_22  CCP  CDA  CCW  NCX   180.00   0.0  0
 423  CONST_23  CCP  CDA  NCZ  NCY   180.00   0.0  0
 423  CONST_24  CDF  CDB  NDC  CDG   180.00   0.0  0
 423  CONST_25  NDE  NDD  NDC  CDG   180.00   0.0  0
 423  CONST_26  CCJ  CDF  CDB  NDC   180.00   0.0  0
 423  CONST_27  CCJ  CDF  NDE  NDD   180.00   0.0  0
 423  CONST_28  H21  CCR  CCV  NCU   180.00   0.0  0
 423  CONST_29  H21  CCR  NCS  NCT   180.00   0.0  0
 423  CONST_30  H31  CCW  NCX  NCY   180.00   0.0  0
 423  CONST_31  H31  CCW  CDA  NCZ   180.00   0.0  0
 423  CONST_32  H56  CDB  NDC  NDD   180.00   0.0  0
 423  CONST_33  H56  CDB  CDF  NDE   180.00   0.0  0
 423  CONST_34  OAU  CAV  NAX  CAY     0.00   0.0  0
 423  CONST_35  CAW  CAV  NAX  CAY   180.00   0.0  0
 423  CONST_36  CAC  CAB  NAD  CAE   180.00   0.0  0
 423  CONST_37  OAA  CAB  NAD  CAE     0.00   0.0  0
 423  CONST_38  OBO  CBP  NBR  CBS     0.00   0.0  0
 423  CONST_39  CBQ  CBP  NBR  CBS   180.00   0.0  0
 423  CONST_40  H18  OBG  CBF  CBE   180.00   0.0  0
 423  CONST_41  H34  OAM  CAL  CAK   180.00   0.0  0
 423  CONST_42  H59  OCB  CBZ  CBY   180.00   0.0  0
 423  CONST_43  H10  NAX  CAV  OAU   180.00   0.0  0
 423  CONST_44  H10  NAX  CAV  CAW     0.00   0.0  0
 423  CONST_45  H40  NAD  CAB  OAA   180.00   0.0  0
 423  CONST_46  H40  NAD  CAB  CAC     0.00   0.0  0
 423  CONST_47  H65  NBR  CBP  OBO   180.00   0.0  0
 423  CONST_48  H65  NBR  CBP  CBQ     0.00   0.0  0
 423  CONST_49  H18  OBG  CBF  OBH     0.00   0.0  0
 423  CONST_50  H34  OAM  CAL  OAN     0.00   0.0  0
 423  CONST_51  H59  OCB  CBZ  OCA     0.00   0.0  0
 423  Var_01    CCV  CCM  OCL  CBE  -161.01  30.0  3
 423  Var_02    CCR  CCV  CCM  OCL    13.62  30.0  2
 423  Var_03    NCU  CCV  CCM  OCL  -168.01  30.0  2
 423  Var_04    CDL  CDH  NCS  CCR   -99.43  30.0  2
 423  Var_05    CDL  CDH  NCS  NCT    75.77  30.0  2
 423  Var_06    CCW  NCX  CDI  CDM  -112.56  30.0  2
 423  Var_07    NCY  NCX  CDI  CDM    65.65  30.0  2
 423  Var_08    OCO  CCP  CDA  CCW    78.64  30.0  2
 423  Var_09    OCO  CCP  CDA  NCZ   -97.11  30.0  2
 423  Var_10    CAK  OCO  CCP  CDA  -101.98  30.0  1
 423  Var_11    CDB  NDC  CDG  CDJ   -66.68  30.0  2
 423  Var_12    NDD  NDC  CDG  CDJ   105.97  30.0  2
 423  Var_13    OCI  CCJ  CDF  CDB    75.41  30.0  2
 423  Var_14    OCI  CCJ  CDF  NDE  -100.06  30.0  2
 423  Var_15    CBY  OCI  CCJ  CDF   111.85  30.0  1
 423  Var_16    H19  CCM  CCV  CCR  -107.94  30.0  1
 423  Var_17    H20  CCM  CCV  CCR   134.53  30.0  1
 423  Var_18    H22  CDH  NCS  CCR   140.41  30.0  2
 423  Var_19    H23  CDH  NCS  CCR    24.89  30.0  2
 423  Var_20    H19  CCM  CCV  NCU    70.42  30.0  1
 423  Var_21    H20  CCM  CCV  NCU   -47.11  30.0  1
 423  Var_22    H22  CDH  NCS  NCT   -44.39  30.0  2
 423  Var_23    H23  CDH  NCS  NCT  -159.91  30.0  2
 423  Var_24    H32  CCP  CDA  CCW   -46.84  30.0  2
 423  Var_25    H33  CCP  CDA  CCW  -165.05  30.0  2
 423  Var_26    H29  CDI  NCX  CCW    10.91  30.0  2
 423  Var_27    H30  CDI  NCX  CCW   126.56  30.0  2
 423  Var_28    H29  CDI  NCX  NCY  -170.89  30.0  2
 423  Var_29    H30  CDI  NCX  NCY   -55.24  30.0  2
 423  Var_30    H32  CCP  CDA  NCZ   137.41  30.0  2
 423  Var_31    H33  CCP  CDA  NCZ    19.20  30.0  2
 423  Var_32    H54  CDG  NDC  CDB   169.26  30.0  1
 423  Var_33    H55  CDG  NDC  CDB    53.73  30.0  1
 423  Var_34    H57  CCJ  CDF  CDB   -41.63  30.0  2
 423  Var_35    H58  CCJ  CDF  CDB  -159.80  30.0  2
 423  Var_36    H54  CDG  NDC  NDD   -18.09  30.0  1
 423  Var_37    H55  CDG  NDC  NDD  -133.61  30.0  1
 423  Var_38    H57  CCJ  CDF  NDE   142.91  30.0  2
 423  Var_39    H58  CCJ  CDF  NDE    24.74  30.0  2
 423  Var_40    NDK  CDL  CDH  NCS    61.31  30.0  1
 423  Var_41    NDC  CDG  CDJ  NDK   -65.18  30.0  2
 423  Var_42    NCX  CDI  CDM  NDK    85.46  30.0  3
 423  Var_43    H19  CCM  OCL  CBE   -40.83  30.0  3
 423  Var_44    H20  CCM  OCL  CBE    79.30  30.0  3
 423  Var_45    H24  CDL  CDH  NCS   -57.85  30.0  1
 423  Var_46    H25  CDL  CDH  NCS  -170.70  30.0  1
 423  Var_47    H27  CDM  CDI  NCX  -156.90  30.0  3
 423  Var_48    H28  CDM  CDI  NCX   -43.71  30.0  3
 423  Var_49    H32  CCP  OCO  CAK    22.80  30.0  3
 423  Var_50    H33  CCP  OCO  CAK   140.05  30.0  3
 423  Var_51    H52  CDJ  CDG  NDC    59.25  30.0  3
 423  Var_52    H53  CDJ  CDG  NDC   170.85  30.0  3
 423  Var_53    H57  CCJ  OCI  CBY  -128.88  30.0  3
 423  Var_54    H58  CCJ  OCI  CBY   -11.59  30.0  3
 423  Var_55    CDJ  NDK  CDL  CDH    68.95  30.0  2
 423  Var_56    CDM  NDK  CDL  CDH  -152.59  30.0  2
 423  Var_57    CDG  CDJ  NDK  CDL    82.54  30.0  3
 423  Var_58    CDI  CDM  NDK  CDL   157.95  30.0  3
 423  Var_59    CDG  CDJ  NDK  CDM   -54.60  30.0  3
 423  Var_60    CDJ  NDK  CDM  CDI   -63.60  30.0  3
 423  Var_61    H11  CAW  CAV  NAX   116.91  30.0  3
 423  Var_62    H12  CAW  CAV  NAX  -125.88  30.0  3
 423  Var_63    H13  CAW  CAV  NAX    -4.34  30.0  3
 423  Var_64    H11  CAW  CAV  OAU   -62.93  30.0  3
 423  Var_65    H12  CAW  CAV  OAU    54.28  30.0  3
 423  Var_66    H13  CAW  CAV  OAU   175.83  30.0  3
 423  Var_67    H52  CDJ  NDK  CDL   -41.63  30.0  3
 423  Var_68    H53  CDJ  NDK  CDL  -155.00  30.0  3
 423  Var_69    H27  CDM  NDK  CDL    41.08  30.0  3
 423  Var_70    H28  CDM  NDK  CDL   -75.19  30.0  3
 423  Var_71    H54  CDG  CDJ  NDK    55.63  30.0  2
 423  Var_72    H55  CDG  CDJ  NDK   174.64  30.0  2
 423  Var_73    H29  CDI  CDM  NDK   -36.38  30.0  3
 423  Var_74    H30  CDI  CDM  NDK  -154.51  30.0  3
 423  Var_75    H22  CDH  CDL  NDK  -179.05  30.0  3
 423  Var_76    H23  CDH  CDL  NDK   -60.33  30.0  3
 423  Var_77    H52  CDJ  NDK  CDM  -178.76  30.0  3
 423  Var_78    H53  CDJ  NDK  CDM    67.87  30.0  3
 423  Var_79    H24  CDL  NDK  CDM   -33.72  30.0  3
 423  Var_80    H25  CDL  NDK  CDM    83.58  30.0  3
 423  Var_81    H41  CAC  CAB  NAD    99.80  30.0  3
 423  Var_82    H42  CAC  CAB  NAD  -142.67  30.0  3
 423  Var_83    H43  CAC  CAB  NAD   -20.23  30.0  3
 423  Var_84    H41  CAC  CAB  OAA   -78.29  30.0  3
 423  Var_85    H42  CAC  CAB  OAA    39.25  30.0  3
 423  Var_86    H43  CAC  CAB  OAA   161.69  30.0  3
 423  Var_87    H27  CDM  NDK  CDJ   179.54  30.0  3
 423  Var_88    H28  CDM  NDK  CDJ    63.26  30.0  3
 423  Var_89    H24  CDL  NDK  CDJ  -172.19  30.0  3
 423  Var_90    H25  CDL  NDK  CDJ   -54.89  30.0  3
 423  Var_91    H66  CBQ  CBP  NBR   120.55  30.0  3
 423  Var_92    H67  CBQ  CBP  NBR  -122.33  30.0  3
 423  Var_93    H68  CBQ  CBP  NBR    -0.96  30.0  3
 423  Var_94    H66  CBQ  CBP  OBO   -59.37  30.0  3
 423  Var_95    H67  CBQ  CBP  OBO    57.75  30.0  3
 423  Var_96    H68  CBQ  CBP  OBO   179.12  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
 423  chir_01  CBK  CBI  OBL  CBM  positiv
 423  chir_02  CBI  OBJ  CBK  CBC  positiv
 423  chir_03  CBC  OBD  CAY  CBI  positiv
 423  chir_04  CAY  NAX  CAZ  CBC  positiv
 423  chir_05  CAZ  OBA  CAY  CBB  positiv
 423  chir_06  CBE  OBD  CBF  CBB  negativ
 423  chir_07  CAK  OAJ  CAH  OCO  negativ
 423  chir_08  CAF  OAG  CAE  CAH  positiv
 423  chir_09  CAE  NAD  CAI  CAF  negativ
 423  chir_10  CAI  OAJ  CAO  CAE  negativ
 423  chir_11  CAO  OAP  CAI  CAQ  negativ
 423  chir_12  CAQ  OAR  CAO  CAS  negativ
 423  chir_13  CBY  CBV  OBX  CBZ  negativ
 423  chir_14  CBT  OBU  CBS  CBV  positiv
 423  chir_15  CBS  NBR  CBW  CBT  negativ
 423  chir_16  CBW  OBX  CCC  CBS  negativ
 423  chir_17  CCC  OCD  CCE  CBW  positiv
 423  chir_18  CCE  OCF  CCC  CCG  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
 423  plan-1  CCM  0.020
 423  plan-1  CCV  0.020
 423  plan-1  CCR  0.020
 423  plan-1  NCU  0.020
 423  plan-1  NCT  0.020
 423  plan-1  NCS  0.020
 423  plan-1  CDH  0.020
 423  plan-1  H21  0.020
 423  plan-2  CBE  0.020
 423  plan-2  CBF  0.020
 423  plan-2  OBG  0.020
 423  plan-2  OBH  0.020
 423  plan-2  H18  0.020
 423  plan-3  CAK  0.020
 423  plan-3  CAL  0.020
 423  plan-3  OAM  0.020
 423  plan-3  OAN  0.020
 423  plan-3  H34  0.020
 423  plan-4  CBY  0.020
 423  plan-4  CBZ  0.020
 423  plan-4  OCA  0.020
 423  plan-4  OCB  0.020
 423  plan-4  H59  0.020
 423  plan-5  CDI  0.020
 423  plan-5  NCX  0.020
 423  plan-5  CCW  0.020
 423  plan-5  NCY  0.020
 423  plan-5  NCZ  0.020
 423  plan-5  CDA  0.020
 423  plan-5  CCP  0.020
 423  plan-5  H31  0.020
 423  plan-6  CDG  0.020
 423  plan-6  NDC  0.020
 423  plan-6  CDB  0.020
 423  plan-6  NDD  0.020
 423  plan-6  NDE  0.020
 423  plan-6  CDF  0.020
 423  plan-6  CCJ  0.020
 423  plan-6  H56  0.020
 423  plan-7  CAY  0.020
 423  plan-7  NAX  0.020
 423  plan-7  CAV  0.020
 423  plan-7  OAU  0.020
 423  plan-7  CAW  0.020
 423  plan-7  H10  0.020
 423  plan-8  CAE  0.020
 423  plan-8  NAD  0.020
 423  plan-8  CAB  0.020
 423  plan-8  OAA  0.020
 423  plan-8  CAC  0.020
 423  plan-8  H40  0.020
 423  plan-9  CBS  0.020
 423  plan-9  NBR  0.020
 423  plan-9  CBP  0.020
 423  plan-9  OBO  0.020
 423  plan-9  CBQ  0.020
 423  plan-9  H65  0.020

