# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Oct 17 11:12:26 2022
#   Inital geometry file: a 297 line input string
#   Ligand name: [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{R})-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[2-(2-oxidanylideneheptadecylsulfanyl)ethylamino]propyl]amino]butyl] hydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
#
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
 GE0  GE0  "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[2-(2-oxidanylideneheptadecylsulfanyl)ethylamino]propyl]amino]butyl] hydrogen phosphate"  ligand  134  66  .  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 (reasonable std)
;

data_comp_GE0
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
 GE0  C4   C  CR56  0   0.516  125.8604  163.3516  125.4733
 GE0  C5   C  CR56  0   0.114  126.8561  164.3122  125.5380
 GE0  C6   C  CR6   0   0.324  128.0471  164.0275  124.8419
 GE0  C8   C  CR15  0   0.063  125.2298  165.0829  126.6575
 GE0  N1   N  N     0  -0.454  128.1224  162.8599  124.1925
 GE0  N3   N  N     0  -0.496  125.9217  162.1903  124.8303
 GE0  C1'  C  CH1   0   0.194  123.5278  163.2713  126.3993
 GE0  C2   C  CR16  0   0.049  127.0847  162.0302  124.2222
 GE0  C2'  C  CH1   0  -0.034  123.1719  163.0196  127.8685
 GE0  C3'  C  CH1   0  -0.106  121.6479  163.0571  127.8154
 GE0  C4'  C  CH1   0   0.019  121.3817  164.1066  126.7309
 GE0  C5'  C  CH2   0  -0.213  121.0307  165.4875  127.2391
 GE0  CAB  C  CH2   0  -0.571  126.9658  176.3088  123.5712
 GE0  CAC  C  CH2   0  -0.268  125.9936  175.7603  124.6055
 GE0  CAE  C  C     0   0.616  125.9685  173.3363  124.2612
 GE0  CAF  C  CH2   0  -0.628  125.0917  172.1336  123.9803
 GE0  CAG  C  CH2   0  -0.261  125.8928  170.8918  123.6220
 GE0  CAI  C  C     0   0.502  126.4440  169.3102  125.4276
 GE0  CAJ  C  CH1   0  -0.032  127.4398  169.0095  126.5518
 GE0  CAL  C  CT    0  -0.119  126.8594  169.3020  127.9648
 GE0  CAM  C  CH3   0  -0.672  126.3067  170.7284  128.0019
 GE0  CAN  C  CH3   0  -0.619  128.0027  169.1731  128.9764
 GE0  CAO  C  CH2   0  -0.149  125.7581  168.2964  128.2829
 GE0  CBW  C  CH2   0  -0.628  126.7807  175.3936  120.8702
 GE0  CBX  C  C     0   0.422  125.6197  175.0640  119.9549
 GE0  CBY  C  CH2   0  -0.531  124.6763  174.0216  120.4762
 GE0  CBZ  C  CH2   0  -0.422  123.3416  173.9047  119.7589
 GE0  CCA  C  CH2   0  -0.432  122.4036  172.9355  120.4773
 GE0  CCB  C  CH2   0  -0.442  121.8889  173.4824  121.8043
 GE0  CCC  C  CH2   0  -0.422  121.1774  172.4513  122.6705
 GE0  CCD  C  CH2   0  -0.437  120.9343  172.9602  124.0854
 GE0  CCE  C  CH2   0  -0.418  120.2772  171.9323  124.9966
 GE0  CCF  C  CH2   0  -0.472  120.1394  172.3778  126.4501
 GE0  CCG  C  CH2   0  -0.407  121.4766  172.6111  127.1455
 GE0  CCH  C  CH2   0  -0.445  121.3576  172.7704  128.6551
 GE0  CCI  C  CH2   0  -0.428  122.7099  172.9551  129.3339
 GE0  CCJ  C  CH2   0  -0.388  122.6602  172.7947  130.8480
 GE0  CCK  C  CH2   0  -0.400  124.0359  172.8442  131.5011
 GE0  CCL  C  CH2   0  -0.437  124.0004  172.6141  133.0068
 GE0  CCM  C  CH3   0  -0.672  125.3820  172.6493  133.6454
 GE0  N6   N  NH2   0  -0.796  129.0891  164.8577  124.8071
 GE0  N7   N  N     0  -0.440  126.4371  165.3864  126.2851
 GE0  N9   N  NR5   0  -0.521  124.8249  163.8581  126.2105
 GE0  NAD  N  NH1   0  -0.642  125.3452  174.5262  124.2327
 GE0  O2'  O  OH1   0  -0.612  123.6685  161.7994  128.3413
 GE0  O3'  O  O2    0  -0.557  121.1634  161.8064  127.3332
 GE0  O4'  O  O2    0  -0.501  122.5528  164.1572  125.9231
 GE0  O5'  O  O2    0  -0.625  122.0747  166.0180  128.0701
 GE0  OAK  O  OH1   0  -0.661  127.9455  167.7110  126.4074
 GE0  OAP  O  O2    0  -0.605  125.2736  168.5009  129.6272
 GE0  OAR  O  O2    0  -0.581  123.1970  167.1175  129.9467
 GE0  OAZ  O  OH1   0  -0.671  121.5616  160.5073  129.5011
 GE0  OBA  O  O     0  -0.803  120.2444  159.4665  127.4818
 GE0  OBB  O  OH1   0  -0.733  119.3211  161.3161  129.0631
 GE0  OBQ  O  OH1   0  -0.738  120.7810  167.8123  129.3770
 GE0  OBR  O  O     0  -0.655  121.2093  165.5575  130.4771
 GE0  OBS  O  O     0  -0.783  122.9106  169.4957  129.0622
 GE0  OBT  O  OH1   0  -0.633  123.8570  169.0450  131.4741
 GE0  OBU  O  O     0  -0.460  125.5017  168.5605  125.2022
 GE0  OBV  O  O     0  -0.524  127.1660  173.2321  124.4940
 GE0  OCN  O  O     0  -0.522  125.4689  175.6440  118.9051
 GE0  PAQ  P  P     0   1.471  123.7470  168.6535  129.9478
 GE0  PAS  P  P     0   1.522  121.7336  166.5573  129.5364
 GE0  PAY  P  P     0   1.439  120.5532  160.6599  128.2871
 GE0  SAA  S  S2    0  -0.032  126.1950  176.7259  121.9766
 GE0  H1   H  HCR5  0   0.315  124.5855  165.7086  127.2552
 GE0  H2   H  HCH1  0   0.273  123.5323  162.3243  125.8477
 GE0  H3   H  HCR6  0   0.292  127.2134  161.1026  123.6748
 GE0  H4   H  HCH1  0   0.261  123.5175  163.8520  128.4895
 GE0  H5   H  HCH1  0   0.293  121.1943  163.3306  128.7721
 GE0  H6   H  HCH1  0   0.271  120.5315  163.7840  126.1212
 GE0  H7   H  HCH2  0   0.303  120.8986  166.1693  126.3984
 GE0  H8   H  HCH2  0   0.292  120.0750  165.4251  127.7666
 GE0  H9   H  HCH2  0   0.294  127.7844  175.6143  123.3882
 GE0  H10  H  HCH2  0   0.282  127.4076  177.2265  123.9618
 GE0  H11  H  HCH2  0   0.294  126.5397  175.6244  125.5425
 GE0  H12  H  HCH2  0   0.293  125.2108  176.4920  124.8014
 GE0  H13  H  HCH2  0   0.269  124.4683  171.9418  124.8601
 GE0  H14  H  HCH2  0   0.271  124.3977  172.3563  123.1655
 GE0  H15  H  HCH2  0   0.254  125.2084  170.0998  123.3259
 GE0  H16  H  HCH2  0   0.223  126.5350  171.0951  122.7635
 GE0  H17  H  HCH1  0   0.203  128.2993  169.6805  126.4503
 GE0  H18  H  HCH3  0   0.177  126.0452  171.0173  129.0203
 GE0  H19  H  HCH3  0   0.263  127.0531  171.4417  127.6476
 GE0  H20  H  HCH3  0   0.286  125.4116  170.8464  127.3877
 GE0  H21  H  HCH3  0   0.227  127.6699  169.4118  129.9861
 GE0  H22  H  HCH3  0   0.275  128.4237  168.1675  128.9874
 GE0  H23  H  HCH3  0   0.198  128.8048  169.8697  128.7265
 GE0  H24  H  HCH2  0   0.219  124.9353  168.3803  127.5722
 GE0  H25  H  HCH2  0   0.220  126.1450  167.2783  128.2557
 GE0  H26  H  HCH2  0   0.317  127.0558  174.5302  121.4757
 GE0  H27  H  HCH2  0   0.305  127.6461  175.7273  120.2985
 GE0  H28  H  HCH2  0   0.244  125.2121  173.0636  120.4506
 GE0  H29  H  HCH2  0   0.265  124.5405  174.2290  121.5415
 GE0  H30  H  HCH2  0   0.259  122.8676  174.8883  119.6964
 GE0  H31  H  HCH2  0   0.240  123.5031  173.5738  118.7307
 GE0  H32  H  HCH2  0   0.236  121.5572  172.6937  119.8288
 GE0  H33  H  HCH2  0   0.197  122.9303  171.9902  120.6525
 GE0  H34  H  HCH2  0   0.228  122.7236  173.8895  122.3850
 GE0  H35  H  HCH2  0   0.234  121.2241  174.3314  121.6147
 GE0  H36  H  HCH2  0   0.221  120.2327  172.1515  122.2051
 GE0  H37  H  HCH2  0   0.171  121.7901  171.5439  122.7252
 GE0  H38  H  HCH2  0   0.231  121.8997  173.2632  124.5043
 GE0  H39  H  HCH2  0   0.223  120.3226  173.8689  124.0540
 GE0  H40  H  HCH2  0   0.225  119.2899  171.6774  124.5990
 GE0  H41  H  HCH2  0   0.181  120.8615  171.0050  124.9704
 GE0  H42  H  HCH2  0   0.227  119.5281  173.2850  126.5069
 GE0  H43  H  HCH2  0   0.240  119.5888  171.6074  127.0001
 GE0  H44  H  HCH2  0   0.216  122.1351  171.7593  126.9391
 GE0  H45  H  HCH2  0   0.244  121.9780  173.4877  126.7240
 GE0  H46  H  HCH2  0   0.192  120.6968  173.6102  128.8956
 GE0  H47  H  HCH2  0   0.241  120.8743  171.8772  129.0631
 GE0  H48  H  HCH2  0   0.213  123.4087  172.2137  128.9300
 GE0  H49  H  HCH2  0   0.186  123.1256  173.9346  129.0753
 GE0  H50  H  HCH2  0   0.248  122.0149  173.5636  131.2863
 GE0  H51  H  HCH2  0   0.174  122.1888  171.8344  131.0843
 GE0  H52  H  HCH2  0   0.175  124.6786  172.0858  131.0379
 GE0  H53  H  HCH2  0   0.195  124.5091  173.8094  131.2903
 GE0  H54  H  HCH2  0   0.238  123.3593  173.3673  133.4750
 GE0  H55  H  HCH2  0   0.233  123.5289  171.6475  133.2099
 GE0  H56  H  HCH3  0   0.187  125.3328  172.4741  134.7207
 GE0  H57  H  HCH3  0   0.207  126.0332  171.8855  133.2162
 GE0  H58  H  HCH3  0   0.257  125.8642  173.6160  133.4901
 GE0  H59  H  HNH2  0   0.360  129.8997  164.6229  124.2597
 GE0  H60  H  HNH2  0   0.385  129.0539  165.7661  125.2350
 GE0  H61  H  HNH1  0   0.405  124.3587  174.5535  124.0305
 GE0  H62  H  HNH1  0   0.393  127.4975  170.9814  124.9677
 GE0  H63  H  HOH1  0   0.444  124.5363  161.9348  128.7383
 GE0  H64  H  HOH1  0   0.443  127.2267  167.0535  126.3363
 GE0  H65  H  HOH1  0   0.529  122.4796  160.7738  129.2712
 GE0  H66  H  HOH1  0   0.508  118.4776  161.2330  128.5978
 GE0  H67  H  HOH1  0   0.473  121.2114  168.6061  128.9967
 GE0  H68  H  HOH1  0   0.541  123.0452  169.3979  131.8680
 GE0  NAH  N  NH1   0  -0.634  126.7121  170.4065  124.7083

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
 GE0  OCN  CBX  double    1.209  0.020  1.209
 GE0  CBX  CBW  single    1.515  0.020  1.515
 GE0  CBX  CBY  single    1.499  0.020  1.499
 GE0  CBW  SAA  single    1.828  0.020  1.828
 GE0  CBZ  CBY  single    1.520  0.020  1.520
 GE0  CBZ  CCA  single    1.528  0.020  1.528
 GE0  CCA  CCB  single    1.525  0.020  1.525
 GE0  CAB  SAA  single    1.820  0.020  1.820
 GE0  CAB  CAC  single    1.522  0.020  1.522
 GE0  C2   N1   aromatic  1.329  0.020  1.329
 GE0  C2   N3   aromatic  1.322  0.020  1.322
 GE0  N1   C6   aromatic  1.338  0.020  1.338
 GE0  CCB  CCC  single    1.523  0.020  1.523
 GE0  N3   C4   aromatic  1.329  0.020  1.329
 GE0  CAC  NAD  single    1.443  0.020  1.443
 GE0  CCC  CCD  single    1.523  0.020  1.523
 GE0  NAD  CAE  single    1.344  0.020  1.344
 GE0  C6   N6   single    1.333  0.020  1.333
 GE0  C6   C5   aromatic  1.409  0.020  1.409
 GE0  OBA  PAY  double    1.472  0.020  1.472
 GE0  C4   C5   aromatic  1.385  0.020  1.385
 GE0  C4   N9   aromatic  1.368  0.020  1.368
 GE0  CCD  CCE  single    1.523  0.020  1.523
 GE0  CAE  OBV  double    1.224  0.020  1.224
 GE0  CAE  CAF  single    1.515  0.020  1.515
 GE0  C5   N7   aromatic  1.374  0.020  1.374
 GE0  CAF  CAG  single    1.521  0.020  1.521
 GE0  CAG  NAH  single    1.445  0.020  1.445
 GE0  C1'  N9   single    1.436  0.020  1.436
 GE0  C1'  O4'  single    1.401  0.020  1.401
 GE0  C1'  C2'  single    1.532  0.020  1.532
 GE0  N9   C8   aromatic  1.365  0.020  1.365
 GE0  O3'  PAY  single    1.611  0.020  1.611
 GE0  O3'  C3'  single    1.425  0.020  1.425
 GE0  CCE  CCF  single    1.526  0.020  1.526
 GE0  O4'  C4'  single    1.424  0.020  1.424
 GE0  PAY  OAZ  single    1.586  0.020  1.586
 GE0  PAY  OBB  single    1.597  0.020  1.597
 GE0  NAH  CAI  single    1.338  0.020  1.338
 GE0  O2'  C2'  single    1.400  0.020  1.400
 GE0  N7   C8   aromatic  1.299  0.020  1.299
 GE0  OBU  CAI  double    1.225  0.020  1.225
 GE0  C4'  C3'  single    1.532  0.020  1.532
 GE0  C4'  C5'  single    1.513  0.020  1.513
 GE0  C2'  C3'  single    1.525  0.020  1.525
 GE0  CAI  CAJ  single    1.532  0.020  1.532
 GE0  OAK  CAJ  single    1.401  0.020  1.401
 GE0  CCF  CCG  single    1.525  0.020  1.525
 GE0  CAJ  CAL  single    1.555  0.020  1.555
 GE0  CCG  CCH  single    1.523  0.020  1.523
 GE0  C5'  O5'  single    1.436  0.020  1.436
 GE0  O5'  PAS  single    1.599  0.020  1.599
 GE0  CAL  CAO  single    1.525  0.020  1.525
 GE0  CAL  CAM  single    1.530  0.020  1.530
 GE0  CAL  CAN  single    1.532  0.020  1.532
 GE0  CAO  OAP  single    1.444  0.020  1.444
 GE0  CCH  CCI  single    1.524  0.020  1.524
 GE0  OBR  PAS  double    1.469  0.020  1.469
 GE0  PAS  OAR  single    1.620  0.020  1.620
 GE0  PAS  OBQ  single    1.584  0.020  1.584
 GE0  OAP  PAQ  single    1.567  0.020  1.567
 GE0  OBS  PAQ  double    1.481  0.020  1.481
 GE0  CCI  CCJ  single    1.523  0.020  1.523
 GE0  OAR  PAQ  single    1.632  0.020  1.632
 GE0  PAQ  OBT  single    1.580  0.020  1.580
 GE0  CCJ  CCK  single    1.524  0.020  1.524
 GE0  CCK  CCL  single    1.524  0.020  1.524
 GE0  CCL  CCM  single    1.522  0.020  1.522
 GE0  C8   H1   single    0.930  0.020  1.080
 GE0  C1'  H2   single    0.970  0.020  1.090
 GE0  C2   H3   single    0.930  0.020  1.080
 GE0  C2'  H4   single    0.970  0.020  1.090
 GE0  C3'  H5   single    0.970  0.020  1.090
 GE0  C4'  H6   single    0.970  0.020  1.090
 GE0  C5'  H7   single    0.970  0.020  1.090
 GE0  C5'  H8   single    0.970  0.020  1.090
 GE0  CAB  H9   single    0.970  0.020  1.090
 GE0  CAB  H10  single    0.970  0.020  1.090
 GE0  CAC  H11  single    0.970  0.020  1.090
 GE0  CAC  H12  single    0.970  0.020  1.090
 GE0  CAF  H13  single    0.970  0.020  1.090
 GE0  CAF  H14  single    0.970  0.020  1.090
 GE0  CAG  H15  single    0.970  0.020  1.090
 GE0  CAG  H16  single    0.970  0.020  1.090
 GE0  CAJ  H17  single    0.970  0.020  1.090
 GE0  CAM  H18  single    0.970  0.020  1.090
 GE0  CAM  H19  single    0.970  0.020  1.090
 GE0  CAM  H20  single    0.970  0.020  1.090
 GE0  CAN  H21  single    0.970  0.020  1.090
 GE0  CAN  H22  single    0.970  0.020  1.090
 GE0  CAN  H23  single    0.970  0.020  1.090
 GE0  CAO  H24  single    0.970  0.020  1.090
 GE0  CAO  H25  single    0.970  0.020  1.090
 GE0  CBW  H26  single    0.970  0.020  1.090
 GE0  CBW  H27  single    0.970  0.020  1.090
 GE0  CBY  H28  single    0.970  0.020  1.090
 GE0  CBY  H29  single    0.970  0.020  1.090
 GE0  CBZ  H30  single    0.970  0.020  1.090
 GE0  CBZ  H31  single    0.970  0.020  1.090
 GE0  CCA  H32  single    0.970  0.020  1.090
 GE0  CCA  H33  single    0.970  0.020  1.090
 GE0  CCB  H34  single    0.970  0.020  1.090
 GE0  CCB  H35  single    0.970  0.020  1.090
 GE0  CCC  H36  single    0.970  0.020  1.090
 GE0  CCC  H37  single    0.970  0.020  1.090
 GE0  CCD  H38  single    0.970  0.020  1.090
 GE0  CCD  H39  single    0.970  0.020  1.090
 GE0  CCE  H40  single    0.970  0.020  1.090
 GE0  CCE  H41  single    0.970  0.020  1.090
 GE0  CCF  H42  single    0.970  0.020  1.090
 GE0  CCF  H43  single    0.970  0.020  1.090
 GE0  CCG  H44  single    0.970  0.020  1.090
 GE0  CCG  H45  single    0.970  0.020  1.090
 GE0  CCH  H46  single    0.970  0.020  1.090
 GE0  CCH  H47  single    0.970  0.020  1.090
 GE0  CCI  H48  single    0.970  0.020  1.090
 GE0  CCI  H49  single    0.970  0.020  1.090
 GE0  CCJ  H50  single    0.970  0.020  1.090
 GE0  CCJ  H51  single    0.970  0.020  1.090
 GE0  CCK  H52  single    0.970  0.020  1.090
 GE0  CCK  H53  single    0.970  0.020  1.090
 GE0  CCL  H54  single    0.970  0.020  1.090
 GE0  CCL  H55  single    0.970  0.020  1.090
 GE0  CCM  H56  single    0.970  0.020  1.090
 GE0  CCM  H57  single    0.970  0.020  1.090
 GE0  CCM  H58  single    0.970  0.020  1.090
 GE0  N6   H59  single    0.860  0.020  1.020
 GE0  N6   H60  single    0.860  0.020  1.020
 GE0  NAD  H61  single    0.860  0.020  1.020
 GE0  NAH  H62  single    0.860  0.020  1.020
 GE0  O2'  H63  single    0.850  0.020  0.980
 GE0  OAK  H64  single    0.850  0.020  0.980
 GE0  OAZ  H65  single    0.850  0.020  0.980
 GE0  OBB  H66  single    0.850  0.020  0.980
 GE0  OBQ  H67  single    0.850  0.020  0.980
 GE0  OBT  H68  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
 GE0  N9   C4   N3   128.25  3.000
 GE0  N9   C4   C5   105.20  3.000
 GE0  N3   C4   C5   126.55  3.000
 GE0  N7   C5   C6   133.21  3.000
 GE0  N7   C5   C4   110.39  3.000
 GE0  C6   C5   C4   116.40  3.000
 GE0  N6   C6   N1   119.13  3.000
 GE0  N6   C6   C5   123.24  3.000
 GE0  N1   C6   C5   117.63  3.000
 GE0  H1   C8   N9   121.64  3.000
 GE0  H1   C8   N7   125.33  3.000
 GE0  N9   C8   N7   113.03  3.000
 GE0  C2   N1   C6   119.34  3.000
 GE0  C2   N3   C4   111.66  3.000
 GE0  H2   C1'  O4'  112.22  3.000
 GE0  H2   C1'  N9   106.45  3.000
 GE0  O4'  C1'  N9   109.00  3.000
 GE0  H2   C1'  C2'  109.97  3.000
 GE0  O4'  C1'  C2'  105.56  3.000
 GE0  N9   C1'  C2'  113.76  3.000
 GE0  H3   C2   N3   116.11  3.000
 GE0  H3   C2   N1   115.46  3.000
 GE0  N3   C2   N1   128.43  3.000
 GE0  H4   C2'  O2'  111.06  3.000
 GE0  H4   C2'  C3'  108.45  3.000
 GE0  O2'  C2'  C3'  112.81  3.000
 GE0  H4   C2'  C1'  110.22  3.000
 GE0  C3'  C2'  C1'  101.22  3.000
 GE0  O2'  C2'  C1'  112.62  3.000
 GE0  H5   C3'  O3'  111.99  3.000
 GE0  H5   C3'  C4'  112.08  3.000
 GE0  O3'  C3'  C4'  107.61  3.000
 GE0  H5   C3'  C2'  112.96  3.000
 GE0  C4'  C3'  C2'  102.42  3.000
 GE0  O3'  C3'  C2'  109.25  3.000
 GE0  H6   C4'  O4'  109.47  3.000
 GE0  H6   C4'  C5'  106.02  3.000
 GE0  O4'  C4'  C5'  110.43  3.000
 GE0  H6   C4'  C3'  109.09  3.000
 GE0  C5'  C4'  C3'  115.32  3.000
 GE0  O4'  C4'  C3'  106.44  3.000
 GE0  H8   C5'  H7   107.57  3.000
 GE0  H8   C5'  O5'  112.17  3.000
 GE0  H7   C5'  O5'  107.65  3.000
 GE0  H8   C5'  C4'  108.23  3.000
 GE0  H7   C5'  C4'  109.86  3.000
 GE0  O5'  C5'  C4'  111.28  3.000
 GE0  H10  CAB  H9   107.00  3.000
 GE0  H10  CAB  SAA  107.01  3.000
 GE0  H9   CAB  SAA  108.50  3.000
 GE0  H10  CAB  CAC  108.58  3.000
 GE0  H9   CAB  CAC  111.38  3.000
 GE0  SAA  CAB  CAC  114.05  3.000
 GE0  H12  CAC  H11  106.77  3.000
 GE0  H12  CAC  NAD  107.34  3.000
 GE0  H11  CAC  NAD  109.86  3.000
 GE0  H12  CAC  CAB  109.83  3.000
 GE0  H11  CAC  CAB  107.95  3.000
 GE0  NAD  CAC  CAB  114.82  3.000
 GE0  OBV  CAE  NAD  122.21  3.000
 GE0  OBV  CAE  CAF  122.27  3.000
 GE0  NAD  CAE  CAF  115.51  3.000
 GE0  H14  CAF  H13  105.85  3.000
 GE0  H14  CAF  CAG  108.98  3.000
 GE0  H13  CAF  CAG  110.25  3.000
 GE0  H14  CAF  CAE  110.12  3.000
 GE0  H13  CAF  CAE  108.64  3.000
 GE0  CAG  CAF  CAE  112.78  3.000
 GE0  H16  CAG  H15  106.96  3.000
 GE0  H16  CAG  NAH  108.68  3.000
 GE0  H15  CAG  NAH  108.48  3.000
 GE0  H16  CAG  CAF  110.08  3.000
 GE0  H15  CAG  CAF  109.10  3.000
 GE0  NAH  CAG  CAF  113.33  3.000
 GE0  OBU  CAI  NAH  123.81  3.000
 GE0  OBU  CAI  CAJ  121.00  3.000
 GE0  NAH  CAI  CAJ  115.16  3.000
 GE0  H17  CAJ  OAK  105.96  3.000
 GE0  H17  CAJ  CAL  105.18  3.000
 GE0  OAK  CAJ  CAL  113.74  3.000
 GE0  H17  CAJ  CAI  108.78  3.000
 GE0  CAL  CAJ  CAI  112.79  3.000
 GE0  OAK  CAJ  CAI  109.94  3.000
 GE0  CAO  CAL  CAN  110.23  3.000
 GE0  CAN  CAL  CAM  109.39  3.000
 GE0  CAO  CAL  CAM  110.41  3.000
 GE0  CAN  CAL  CAJ  107.80  3.000
 GE0  CAM  CAL  CAJ  109.39  3.000
 GE0  CAO  CAL  CAJ  109.57  3.000
 GE0  H20  CAM  H19  107.90  3.000
 GE0  H20  CAM  H18  107.46  3.000
 GE0  H19  CAM  H18  107.10  3.000
 GE0  H20  CAM  CAL  112.53  3.000
 GE0  H19  CAM  CAL  110.75  3.000
 GE0  H18  CAM  CAL  110.87  3.000
 GE0  H23  CAN  H22  107.89  3.000
 GE0  H23  CAN  H21  107.27  3.000
 GE0  H22  CAN  H21  108.10  3.000
 GE0  H23  CAN  CAL  110.09  3.000
 GE0  H22  CAN  CAL  111.87  3.000
 GE0  H21  CAN  CAL  111.44  3.000
 GE0  H25  CAO  H24  108.88  3.000
 GE0  H25  CAO  OAP  105.95  3.000
 GE0  H24  CAO  OAP  110.04  3.000
 GE0  H25  CAO  CAL  110.77  3.000
 GE0  H24  CAO  CAL  111.00  3.000
 GE0  OAP  CAO  CAL  110.07  3.000
 GE0  H27  CBW  H26  109.49  3.000
 GE0  H27  CBW  SAA  110.41  3.000
 GE0  H26  CBW  SAA  108.78  3.000
 GE0  H27  CBW  CBX  111.00  3.000
 GE0  H26  CBW  CBX  110.91  3.000
 GE0  SAA  CBW  CBX  106.18  3.000
 GE0  OCN  CBX  CBY  123.85  3.000
 GE0  CBY  CBX  CBW  115.05  3.000
 GE0  OCN  CBX  CBW  121.06  3.000
 GE0  H29  CBY  H28  104.40  3.000
 GE0  H29  CBY  CBZ  111.43  3.000
 GE0  H28  CBY  CBZ  110.52  3.000
 GE0  H29  CBY  CBX  106.55  3.000
 GE0  H28  CBY  CBX  106.95  3.000
 GE0  CBZ  CBY  CBX  116.23  3.000
 GE0  H31  CBZ  H30  106.43  3.000
 GE0  H31  CBZ  CCA  109.95  3.000
 GE0  H30  CBZ  CCA  109.34  3.000
 GE0  H31  CBZ  CBY  109.75  3.000
 GE0  H30  CBZ  CBY  109.78  3.000
 GE0  CCA  CBZ  CBY  111.47  3.000
 GE0  H33  CCA  H32  106.03  3.000
 GE0  H33  CCA  CCB  109.41  3.000
 GE0  H32  CCA  CCB  109.52  3.000
 GE0  H33  CCA  CBZ  109.10  3.000
 GE0  H32  CCA  CBZ  109.67  3.000
 GE0  CCB  CCA  CBZ  112.88  3.000
 GE0  H35  CCB  H34  105.45  3.000
 GE0  H35  CCB  CCC  109.87  3.000
 GE0  H34  CCB  CCC  107.82  3.000
 GE0  H35  CCB  CCA  109.42  3.000
 GE0  H34  CCB  CCA  109.72  3.000
 GE0  CCC  CCB  CCA  114.19  3.000
 GE0  H37  CCC  H36  106.06  3.000
 GE0  H37  CCC  CCD  108.63  3.000
 GE0  H36  CCC  CCD  110.40  3.000
 GE0  H37  CCC  CCB  109.13  3.000
 GE0  H36  CCC  CCB  110.28  3.000
 GE0  CCD  CCC  CCB  112.13  3.000
 GE0  H39  CCD  H38  105.88  3.000
 GE0  H39  CCD  CCE  109.63  3.000
 GE0  H38  CCD  CCE  109.77  3.000
 GE0  H39  CCD  CCC  109.85  3.000
 GE0  H38  CCD  CCC  107.88  3.000
 GE0  CCE  CCD  CCC  113.53  3.000
 GE0  H41  CCE  H40  105.97  3.000
 GE0  H41  CCE  CCF  108.52  3.000
 GE0  H40  CCE  CCF  109.42  3.000
 GE0  H41  CCE  CCD  109.07  3.000
 GE0  H40  CCE  CCD  109.21  3.000
 GE0  CCF  CCE  CCD  114.31  3.000
 GE0  H43  CCF  H42  106.02  3.000
 GE0  H43  CCF  CCG  108.63  3.000
 GE0  H42  CCF  CCG  109.81  3.000
 GE0  H43  CCF  CCE  108.56  3.000
 GE0  H42  CCF  CCE  109.97  3.000
 GE0  CCG  CCF  CCE  113.56  3.000
 GE0  H45  CCG  H44  105.94  3.000
 GE0  H45  CCG  CCH  109.50  3.000
 GE0  H44  CCG  CCH  108.36  3.000
 GE0  H45  CCG  CCF  110.41  3.000
 GE0  H44  CCG  CCF  108.78  3.000
 GE0  CCH  CCG  CCF  113.55  3.000
 GE0  H47  CCH  H46  106.11  3.000
 GE0  H47  CCH  CCI  108.95  3.000
 GE0  H46  CCH  CCI  110.15  3.000
 GE0  H47  CCH  CCG  108.59  3.000
 GE0  H46  CCH  CCG  110.18  3.000
 GE0  CCI  CCH  CCG  112.63  3.000
 GE0  H49  CCI  H48  106.02  3.000
 GE0  H49  CCI  CCJ  109.96  3.000
 GE0  H48  CCI  CCJ  108.42  3.000
 GE0  H49  CCI  CCH  109.88  3.000
 GE0  H48  CCI  CCH  108.64  3.000
 GE0  CCJ  CCI  CCH  113.63  3.000
 GE0  H51  CCJ  H50  105.99  3.000
 GE0  H51  CCJ  CCK  108.93  3.000
 GE0  H50  CCJ  CCK  109.73  3.000
 GE0  H51  CCJ  CCI  108.71  3.000
 GE0  H50  CCJ  CCI  110.07  3.000
 GE0  CCK  CCJ  CCI  113.15  3.000
 GE0  H53  CCK  H52  105.95  3.000
 GE0  H53  CCK  CCL  109.47  3.000
 GE0  H52  CCK  CCL  109.06  3.000
 GE0  H53  CCK  CCJ  109.65  3.000
 GE0  H52  CCK  CCJ  109.00  3.000
 GE0  CCL  CCK  CCJ  113.44  3.000
 GE0  H55  CCL  H54  106.03  3.000
 GE0  H55  CCL  CCM  109.48  3.000
 GE0  H54  CCL  CCM  109.64  3.000
 GE0  H55  CCL  CCK  109.08  3.000
 GE0  H54  CCL  CCK  109.42  3.000
 GE0  CCM  CCL  CCK  112.95  3.000
 GE0  H58  CCM  H57  107.47  3.000
 GE0  H58  CCM  H56  107.61  3.000
 GE0  H57  CCM  H56  107.59  3.000
 GE0  H58  CCM  CCL  111.21  3.000
 GE0  H57  CCM  CCL  111.11  3.000
 GE0  H56  CCM  CCL  111.65  3.000
 GE0  H60  N6   H59  118.10  3.000
 GE0  H60  N6   C6   121.65  3.000
 GE0  H59  N6   C6   119.93  3.000
 GE0  C8   N7   C5   104.87  3.000
 GE0  C1'  N9   C8   126.26  3.000
 GE0  C8   N9   C4   106.50  3.000
 GE0  C1'  N9   C4   127.09  3.000
 GE0  H61  NAD  CAE  118.85  3.000
 GE0  H61  NAD  CAC  117.95  3.000
 GE0  CAE  NAD  CAC  122.92  3.000
 GE0  H63  O2'  C2'  109.64  3.000
 GE0  PAY  O3'  C3'  123.56  3.000
 GE0  C4'  O4'  C1'  110.92  3.000
 GE0  PAS  O5'  C5'  120.01  3.000
 GE0  H64  OAK  CAJ  111.45  3.000
 GE0  PAQ  OAP  CAO  122.09  3.000
 GE0  PAS  OAR  PAQ  129.07  3.000
 GE0  H65  OAZ  PAY  112.87  3.000
 GE0  H66  OBB  PAY  113.82  3.000
 GE0  H67  OBQ  PAS  114.64  3.000
 GE0  H68  OBT  PAQ  115.14  3.000
 GE0  OBT  PAQ  OBS  118.44  3.000
 GE0  OBT  PAQ  OAR  104.92  3.000
 GE0  OBS  PAQ  OAR  110.16  3.000
 GE0  OBT  PAQ  OAP   98.86  3.000
 GE0  OAR  PAQ  OAP  103.69  3.000
 GE0  OBS  PAQ  OAP  118.89  3.000
 GE0  OBR  PAS  OBQ  112.89  3.000
 GE0  OBQ  PAS  OAR  107.15  3.000
 GE0  OBR  PAS  OAR  113.29  3.000
 GE0  OBQ  PAS  O5'  107.66  3.000
 GE0  OAR  PAS  O5'   98.99  3.000
 GE0  OBR  PAS  O5'  115.70  3.000
 GE0  OBB  PAY  OBA  115.91  3.000
 GE0  OBB  PAY  OAZ   99.10  3.000
 GE0  OBA  PAY  OAZ  118.30  3.000
 GE0  OBB  PAY  O3'  106.71  3.000
 GE0  OAZ  PAY  O3'  106.31  3.000
 GE0  OBA  PAY  O3'  109.41  3.000
 GE0  CBW  SAA  CAB  103.16  3.000
 GE0  H62  NAH  CAI  119.03  3.000
 GE0  H62  NAH  CAG  116.37  3.000
 GE0  CAI  NAH  CAG  124.45  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
 GE0  CONST_01  N1   C2   N3   C4      0.00   0.0  0
 GE0  CONST_02  N1   C6   C5   C4      0.00   0.0  0
 GE0  CONST_03  C8   N7   C5   C4      0.00   0.0  0
 GE0  CONST_04  N7   C8   N9   C4      0.00   0.0  0
 GE0  CONST_05  C2   N1   C6   C5      0.00   0.0  0
 GE0  CONST_06  C2   N3   C4   C5      0.00   0.0  0
 GE0  CONST_07  C8   N9   C4   C5      0.00   0.0  0
 GE0  CONST_08  N9   C8   N7   C5      0.00   0.0  0
 GE0  CONST_09  N3   C2   N1   C6      0.00   0.0  0
 GE0  CONST_10  N3   C4   C5   C6      0.00   0.0  0
 GE0  CONST_11  N9   C4   C5   C6    180.00   0.0  0
 GE0  CONST_12  C8   N7   C5   C6    180.00   0.0  0
 GE0  CONST_13  N3   C4   N9   C8    180.00   0.0  0
 GE0  CONST_14  N7   C5   C6   N1    180.00   0.0  0
 GE0  CONST_15  N7   C5   C4   N3    180.00   0.0  0
 GE0  CONST_16  N9   C4   N3   C2    180.00   0.0  0
 GE0  CONST_17  N9   C4   C5   N7      0.00   0.0  0
 GE0  CONST_18  C1'  N9   C4   C5    180.00   0.0  0
 GE0  CONST_19  C1'  N9   C4   N3      0.00   0.0  0
 GE0  CONST_20  N7   C8   N9   C1'   180.00   0.0  0
 GE0  CONST_21  N6   C6   C5   C4    180.00   0.0  0
 GE0  CONST_22  N6   C6   N1   C2    180.00   0.0  0
 GE0  CONST_23  N7   C5   C6   N6      0.00   0.0  0
 GE0  CONST_24  H3   C2   N3   C4    180.00   0.0  0
 GE0  CONST_25  H1   C8   N9   C4    180.00   0.0  0
 GE0  CONST_26  H1   C8   N7   C5    180.00   0.0  0
 GE0  CONST_27  H3   C2   N1   C6    180.00   0.0  0
 GE0  CONST_28  H1   C8   N9   C1'     0.00   0.0  0
 GE0  CONST_29  H59  N6   C6   C5    180.00   0.0  0
 GE0  CONST_30  H60  N6   C6   C5      0.00   0.0  0
 GE0  CONST_31  H59  N6   C6   N1      0.00   0.0  0
 GE0  CONST_32  H60  N6   C6   N1    180.00   0.0  0
 GE0  CONST_33  OBV  CAE  NAD  CAC     0.00   0.0  0
 GE0  CONST_34  CAF  CAE  NAD  CAC   180.00   0.0  0
 GE0  CONST_35  OBU  CAI  NAH  CAG     0.00   0.0  0
 GE0  CONST_36  CAJ  CAI  NAH  CAG   180.00   0.0  0
 GE0  CONST_37  H61  NAD  CAE  CAF     0.00   0.0  0
 GE0  CONST_38  H62  NAH  CAI  CAJ     0.00   0.0  0
 GE0  CONST_39  H62  NAH  CAI  OBU   180.00   0.0  0
 GE0  CONST_40  H61  NAD  CAE  OBV   180.00   0.0  0
 GE0  Var_01    OBA  PAY  O3'  C3'  -175.77  30.0  3
 GE0  Var_02    OAZ  PAY  O3'  C3'   -46.95  30.0  3
 GE0  Var_03    OBB  PAY  O3'  C3'    58.11  30.0  3
 GE0  Var_04    PAS  O5'  C5'  C4'  -126.85  30.0  3
 GE0  Var_05    OBR  PAS  O5'  C5'    62.76  30.0  3
 GE0  Var_06    OAR  PAS  O5'  C5'  -175.88  30.0  3
 GE0  Var_07    OBQ  PAS  O5'  C5'   -64.56  30.0  3
 GE0  Var_08    CBX  CBW  SAA  CAB   142.40  30.0  2
 GE0  Var_09    CAE  NAD  CAC  CAB    75.49  30.0  3
 GE0  Var_10    CBW  SAA  CAB  CAC  -107.04  30.0  3
 GE0  Var_11    NAH  CAG  CAF  CAE    65.26  30.0  3
 GE0  Var_12    CAI  NAH  CAG  CAF   106.32  30.0  3
 GE0  Var_13    NAD  CAE  CAF  CAG   163.04  30.0  1
 GE0  Var_14    OBV  CAE  CAF  CAG   -16.72  30.0  1
 GE0  Var_15    OAP  CAO  CAL  CAJ   176.15  30.0  3
 GE0  Var_16    PAQ  OAP  CAO  CAL   128.89  30.0  3
 GE0  Var_17    OAP  CAO  CAL  CAM   -63.30  30.0  3
 GE0  Var_18    OAP  CAO  CAL  CAN    57.68  30.0  3
 GE0  Var_19    OBS  PAQ  OAP  CAO   -42.90  30.0  3
 GE0  Var_20    OAR  PAQ  OAP  CAO    79.75  30.0  3
 GE0  Var_21    OBT  PAQ  OAP  CAO  -172.43  30.0  3
 GE0  Var_22    CBZ  CBY  CBX  CBW   165.85  30.0  3
 GE0  Var_23    CCA  CBZ  CBY  CBX  -173.11  30.0  2
 GE0  Var_24    SAA  CBW  CBX  CBY   -88.47  30.0  3
 GE0  Var_25    CCB  CCA  CBZ  CBY    70.64  30.0  3
 GE0  Var_26    OCN  CBX  CBY  CBZ   -12.01  30.0  1
 GE0  Var_27    CCC  CCB  CCA  CBZ  -168.71  30.0  3
 GE0  Var_28    CCD  CCC  CCB  CCA   168.42  30.0  3
 GE0  Var_29    CCE  CCD  CCC  CCB  -177.55  30.0  3
 GE0  Var_30    CCF  CCE  CCD  CCC   174.77  30.0  3
 GE0  Var_31    CCG  CCF  CCE  CCD   -63.45  30.0  3
 GE0  Var_32    CCH  CCG  CCF  CCE  -168.00  30.0  3
 GE0  Var_33    CCI  CCH  CCG  CCF   178.05  30.0  3
 GE0  Var_34    CCJ  CCI  CCH  CCG  -166.63  30.0  3
 GE0  Var_35    CCK  CCJ  CCI  CCH   174.31  30.0  3
 GE0  Var_36    CCL  CCK  CCJ  CCI  -177.08  30.0  3
 GE0  Var_37    CCM  CCL  CCK  CCJ   179.31  30.0  3
 GE0  Var_38    SAA  CAB  CAC  NAD    61.79  30.0  2
 GE0  Var_39    PAQ  OAR  PAS  O5'   101.11  30.0  3
 GE0  Var_40    PAS  OAR  PAQ  OAP  -148.83  30.0  1
 GE0  Var_41    PAQ  OAR  PAS  OBQ   -10.62  30.0  3
 GE0  Var_42    PAQ  OAR  PAS  OBR  -135.79  30.0  3
 GE0  Var_43    PAS  OAR  PAQ  OBS   -20.58  30.0  1
 GE0  Var_44    PAS  OAR  PAQ  OBT   107.94  30.0  1
 GE0  Var_45    SAA  CBW  CBX  OCN    89.45  30.0  3
 GE0  Var_46    H26  CBW  SAA  CAB    22.99  30.0  2
 GE0  Var_47    H27  CBW  SAA  CAB   -97.19  30.0  2
 GE0  Var_48    H61  NAD  CAC  CAB  -110.65  30.0  3
 GE0  Var_49    H11  CAC  NAD  CAE   -46.38  30.0  1
 GE0  Var_50    H12  CAC  NAD  CAE  -162.11  30.0  1
 GE0  Var_51    H15  CAG  CAF  CAE  -173.77  30.0  3
 GE0  Var_52    H16  CAG  CAF  CAE   -56.68  30.0  3
 GE0  Var_53    H62  NAH  CAG  CAF   -69.22  30.0  3
 GE0  Var_54    H15  CAG  NAH  CAI   -15.01  30.0  1
 GE0  Var_55    H16  CAG  NAH  CAI  -130.96  30.0  1
 GE0  Var_56    H24  CAO  CAL  CAJ   -61.77  30.0  3
 GE0  Var_57    H25  CAO  CAL  CAJ    59.31  30.0  3
 GE0  Var_58    H18  CAM  CAL  CAJ  -170.60  30.0  3
 GE0  Var_59    H19  CAM  CAL  CAJ   -51.86  30.0  3
 GE0  Var_60    H20  CAM  CAL  CAJ    69.01  30.0  3
 GE0  Var_61    H21  CAN  CAL  CAJ   177.40  30.0  3
 GE0  Var_62    H22  CAN  CAL  CAJ   -61.46  30.0  3
 GE0  Var_63    H23  CAN  CAL  CAJ    58.50  30.0  3
 GE0  Var_64    H24  CAO  CAL  CAM    58.79  30.0  3
 GE0  Var_65    H25  CAO  CAL  CAM   179.87  30.0  3
 GE0  Var_66    H21  CAN  CAL  CAM    58.53  30.0  3
 GE0  Var_67    H22  CAN  CAL  CAM   179.68  30.0  3
 GE0  Var_68    H23  CAN  CAL  CAM   -60.37  30.0  3
 GE0  Var_69    H24  CAO  CAL  CAN   179.76  30.0  3
 GE0  Var_70    H25  CAO  CAL  CAN   -59.16  30.0  3
 GE0  Var_71    H18  CAM  CAL  CAN   -52.73  30.0  3
 GE0  Var_72    H19  CAM  CAL  CAN    66.01  30.0  3
 GE0  Var_73    H20  CAM  CAL  CAN  -173.12  30.0  3
 GE0  Var_74    H18  CAM  CAL  CAO    68.74  30.0  3
 GE0  Var_75    H19  CAM  CAL  CAO  -172.51  30.0  3
 GE0  Var_76    H20  CAM  CAL  CAO   -51.65  30.0  3
 GE0  Var_77    H21  CAN  CAL  CAO   -63.05  30.0  3
 GE0  Var_78    H22  CAN  CAL  CAO    58.10  30.0  3
 GE0  Var_79    H23  CAN  CAL  CAO   178.05  30.0  3
 GE0  Var_80    H28  CBY  CBX  CBW   -70.19  30.0  3
 GE0  Var_81    H29  CBY  CBX  CBW    41.01  30.0  3
 GE0  Var_82    H9   CAB  SAA  CBW    17.74  30.0  2
 GE0  Var_83    H10  CAB  SAA  CBW   132.87  30.0  2
 GE0  Var_84    H30  CBZ  CBY  CBX   -51.80  30.0  2
 GE0  Var_85    H31  CBZ  CBY  CBX    64.84  30.0  2
 GE0  Var_86    H26  CBW  CBX  CBY    29.55  30.0  3
 GE0  Var_87    H27  CBW  CBX  CBY   151.51  30.0  3
 GE0  Var_88    H32  CCA  CBZ  CBY  -166.95  30.0  3
 GE0  Var_89    H33  CCA  CBZ  CBY   -51.22  30.0  3
 GE0  Var_90    H34  CCB  CCA  CBZ   -47.54  30.0  3
 GE0  Var_91    H35  CCB  CCA  CBZ    67.70  30.0  3
 GE0  Var_92    H28  CBY  CBZ  CCA    64.79  30.0  3
 GE0  Var_93    H29  CBY  CBZ  CCA   -50.80  30.0  3
 GE0  Var_94    H36  CCC  CCB  CCA   -68.12  30.0  3
 GE0  Var_95    H37  CCC  CCB  CCA    48.02  30.0  3
 GE0  Var_96    H30  CBZ  CCA  CCB   -50.92  30.0  1
 GE0  Var_97    H31  CBZ  CCA  CCB  -167.42  30.0  1
 GE0  Var_98    H38  CCD  CCC  CCB   -55.67  30.0  3
 GE0  Var_99    H39  CCD  CCC  CCB    59.30  30.0  3
 GE0  Var_100   H32  CCA  CCB  CCC    68.80  30.0  2
 GE0  Var_101   H33  CCA  CCB  CCC   -47.02  30.0  2
 GE0  Var_102   H40  CCE  CCD  CCC   -62.28  30.0  3
 GE0  Var_103   H41  CCE  CCD  CCC    53.10  30.0  3
 GE0  Var_104   H34  CCB  CCC  CCD    46.21  30.0  1
 GE0  Var_105   H35  CCB  CCC  CCD   -68.23  30.0  1
 GE0  Var_106   H42  CCF  CCE  CCD    60.04  30.0  3
 GE0  Var_107   H43  CCF  CCE  CCD   175.62  30.0  3
 GE0  Var_108   H36  CCC  CCD  CCE    59.05  30.0  2
 GE0  Var_109   H37  CCC  CCD  CCE   -56.86  30.0  2
 GE0  Var_110   H44  CCG  CCF  CCE   -47.26  30.0  3
 GE0  Var_111   H45  CCG  CCF  CCE    68.59  30.0  3
 GE0  Var_112   H38  CCD  CCE  CCF    53.95  30.0  1
 GE0  Var_113   H39  CCD  CCE  CCF   -61.96  30.0  1
 GE0  Var_114   H46  CCH  CCG  CCF   -58.51  30.0  3
 GE0  Var_115   H47  CCH  CCG  CCF    57.30  30.0  3
 GE0  Var_116   H40  CCE  CCF  CCG   173.71  30.0  2
 GE0  Var_117   H41  CCE  CCF  CCG    58.51  30.0  2
 GE0  Var_118   H48  CCI  CCH  CCG   -45.87  30.0  3
 GE0  Var_119   H49  CCI  CCH  CCG    69.71  30.0  3
 GE0  Var_120   H42  CCF  CCG  CCH    68.43  30.0  1
 GE0  Var_121   H43  CCF  CCG  CCH   -47.10  30.0  1
 GE0  Var_122   H50  CCJ  CCI  CCH   -62.53  30.0  3
 GE0  Var_123   H51  CCJ  CCI  CCH    53.15  30.0  3
 GE0  Var_124   H44  CCG  CCH  CCI    57.08  30.0  1
 GE0  Var_125   H45  CCG  CCH  CCI   -58.04  30.0  1
 GE0  Var_126   H52  CCK  CCJ  CCI   -55.36  30.0  3
 GE0  Var_127   H53  CCK  CCJ  CCI    60.20  30.0  3
 GE0  Var_128   H46  CCH  CCI  CCJ    69.92  30.0  1
 GE0  Var_129   H47  CCH  CCI  CCJ   -46.08  30.0  1
 GE0  Var_130   H54  CCL  CCK  CCJ   -58.25  30.0  3
 GE0  Var_131   H55  CCL  CCK  CCJ    57.33  30.0  3
 GE0  Var_132   H48  CCI  CCJ  CCK    53.42  30.0  1
 GE0  Var_133   H49  CCI  CCJ  CCK   -62.07  30.0  1
 GE0  Var_134   H56  CCM  CCL  CCK  -179.53  30.0  3
 GE0  Var_135   H57  CCM  CCL  CCK   -59.40  30.0  3
 GE0  Var_136   H58  CCM  CCL  CCK    60.26  30.0  3
 GE0  Var_137   H50  CCJ  CCK  CCL    59.57  30.0  1
 GE0  Var_138   H51  CCJ  CCK  CCL   -56.05  30.0  1
 GE0  Var_139   H52  CCK  CCL  CCM    57.63  30.0  1
 GE0  Var_140   H53  CCK  CCL  CCM   -57.87  30.0  1
 GE0  Var_141   H9   CAB  CAC  NAD   -61.43  30.0  2
 GE0  Var_142   H10  CAB  CAC  NAD  -179.00  30.0  2
 GE0  Var_143   H13  CAF  CAE  NAD   -74.42  30.0  3
 GE0  Var_144   H14  CAF  CAE  NAD    41.08  30.0  3
 GE0  Var_145   H13  CAF  CAG  NAH   -56.37  30.0  2
 GE0  Var_146   H14  CAF  CAG  NAH  -172.14  30.0  2
 GE0  Var_147   H13  CAF  CAE  OBV   105.82  30.0  3
 GE0  Var_148   H14  CAF  CAE  OBV  -138.68  30.0  3
 GE0  Var_149   H26  CBW  CBX  OCN  -152.53  30.0  3
 GE0  Var_150   H27  CBW  CBX  OCN   -30.58  30.0  3
 GE0  Var_151   H28  CBY  CBX  OCN   111.95  30.0  3
 GE0  Var_152   H29  CBY  CBX  OCN  -136.84  30.0  3
 GE0  Var_153   H24  CAO  OAP  PAQ     6.25  30.0  3
 GE0  Var_154   H25  CAO  OAP  PAQ  -111.30  30.0  3
 GE0  Var_155   H7   C5'  O5'  PAS   112.71  30.0  3
 GE0  Var_156   H8   C5'  O5'  PAS    -5.43  30.0  3
 GE0  Var_157   H11  CAC  CAB  SAA  -175.31  30.0  3
 GE0  Var_158   H12  CAC  CAB  SAA   -59.26  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
 GE0  chir_01  C1'  N9   O4'  C2'  positiv
 GE0  chir_02  C2'  O2'  C1'  C3'  negativ
 GE0  chir_03  C3'  O3'  C2'  C4'  negativ
 GE0  chir_04  C4'  O4'  C3'  C5'  negativ
 GE0  chir_05  CAJ  CAI  OAK  CAL  positiv
 GE0  chir_06  PAQ  OBS  OAR  OBT  both
 GE0  chir_07  PAS  OBR  OAR  OBQ  both

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
 GE0  plan-1  C4   0.020
 GE0  plan-1  C5   0.020
 GE0  plan-1  C6   0.020
 GE0  plan-1  C8   0.020
 GE0  plan-1  N1   0.020
 GE0  plan-1  N3   0.020
 GE0  plan-1  C1'  0.020
 GE0  plan-1  C2   0.020
 GE0  plan-1  N6   0.020
 GE0  plan-1  N7   0.020
 GE0  plan-1  N9   0.020
 GE0  plan-1  H1   0.020
 GE0  plan-1  H3   0.020
 GE0  plan-2  CAG  0.020
 GE0  plan-2  CAI  0.020
 GE0  plan-2  CAJ  0.020
 GE0  plan-2  OBU  0.020
 GE0  plan-2  H62  0.020
 GE0  plan-2  NAH  0.020
 GE0  plan-3  C6   0.020
 GE0  plan-3  N6   0.020
 GE0  plan-3  H59  0.020
 GE0  plan-3  H60  0.020
 GE0  plan-4  CAC  0.020
 GE0  plan-4  CAE  0.020
 GE0  plan-4  CAF  0.020
 GE0  plan-4  NAD  0.020
 GE0  plan-4  OBV  0.020
 GE0  plan-4  H61  0.020
 GE0  plan-5  CBW  0.020
 GE0  plan-5  CBX  0.020
 GE0  plan-5  CBY  0.020
 GE0  plan-5  OCN  0.020

