# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jan 17 21:48:36 2023
#   Inital geometry file: a 314 line input string
#   Ligand name: a 2 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)C(=O)CCC(=O)NCCCN(CCCNC(=O)CCC(=O)N(CC)CC)C(=O)CCC(=O)NCC#CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=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
 XJS  XJS  "2'-deoxy-5-[9-(3-{[4-(diethylamino)-4-oxobutanoyl]amino}propyl)-18-ethyl-5,8,14,17-tetraoxo-4,9,13,18-tetraazaicos-1-yn-1-yl]uridine 5'-(tetrahydrogen triphosphate)"  ligand  132  69  .  2023-02-16  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_XJS
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
 XJS  C1    C  CSP   0   0.207  20.6980  -15.2735   -5.5425
 XJS  N1    N  NR6   0  -0.552  19.6574  -18.8024   -5.4512
 XJS  O1    O  O2    0  -0.642  18.3714  -15.8236   -9.9462
 XJS  P1    P  P     0   1.502  19.8954  -16.3311  -10.1929
 XJS  C2    C  CR6   0   0.731  19.3133  -19.0071   -4.1274
 XJS  N2    N  NH1   0  -0.611  22.6860  -12.4088   -5.7350
 XJS  O2    O  O     0  -0.437  18.8923  -20.0739   -3.7324
 XJS  P2    P  P     0   1.472  17.0733  -16.2193  -10.8349
 XJS  C3    C  CSP   0  -0.032  21.0753  -14.2047   -5.9494
 XJS  N3    N  NR16  0  -0.742  19.4795  -17.9255   -3.3094
 XJS  O3    O  O2    0  -0.626  17.1160  -15.1720  -12.0289
 XJS  P3    P  P     0   1.451  17.6247  -15.3077  -13.5962
 XJS  C4    C  CR6   0   0.537  19.9398  -16.6718   -3.6508
 XJS  N4    N  NT    0  -0.495  23.9362  -12.6450   -0.4591
 XJS  O4    O  O     0  -0.381  20.0719  -15.7994   -2.8147
 XJS  C5    C  CR6   0  -0.397  20.2423  -16.5261   -5.0638
 XJS  N5    N  NH1   0  -0.691  23.5079  -16.7895    1.0395
 XJS  O5    O  O     0  -0.785  17.2695  -16.6093  -14.1775
 XJS  C6    C  CR16  0   0.048  20.0914  -17.5958   -5.8843
 XJS  N6    N  NH1   0  -0.692  25.1298   -8.7325    1.2340
 XJS  O6    O  OH1   0  -0.757  19.1297  -14.8661  -13.5206
 XJS  C7    C  CH2   0  -0.449  21.5433  -12.9152   -6.4544
 XJS  N7    N  NT    0  -0.440  19.0835  -20.4342    1.3814
 XJS  O7    O  OH1   0  -0.711  16.9918  -14.0062  -14.2357
 XJS  C8    C  C     0   0.544  22.5621  -11.7933   -4.5435
 XJS  N8    N  NT    0  -0.484  22.2072   -8.1665   -2.3723
 XJS  O8    O  OH1   0  -0.665  15.8854  -15.6023  -10.0101
 XJS  C9    C  CH2   0  -0.558  23.8534  -11.2821   -3.9498
 XJS  O9    O  O     0  -0.623  17.0474  -17.6453  -11.1998
 XJS  C1'   C  CH1   0   0.179  19.4980  -19.9699   -6.3526
 XJS  C10   C  CH2   0  -0.576  23.8247  -11.2224   -2.4361
 XJS  O10   O  OH1   0  -0.672  20.7340  -15.3360   -9.3113
 XJS  C11   C  C     0   0.503  23.7894  -12.6009   -1.7986
 XJS  O11   O  O     0  -0.759  20.1925  -16.4557  -11.6408
 XJS  C12   C  CH2   0  -0.299  24.0034  -13.9212    0.2345
 XJS  O12   O  OH1   0  -0.683  16.9893  -20.0150   -8.9456
 XJS  C13   C  CH2   0  -0.286  24.0811  -11.4529    0.3602
 XJS  O13   O  O     0  -0.459  21.4742  -11.5899   -4.0255
 XJS  C14   C  CH2   0  -0.455  22.6487  -14.4725    0.6704
 XJS  O14   O  O     0  -0.447  23.6406  -13.6111   -2.4764
 XJS  C15   C  CH2   0  -0.279  22.8136  -15.6568    1.6200
 XJS  O15   O  O     0  -0.457  23.7193  -18.7747    0.0221
 XJS  C16   C  CH2   0  -0.487  25.5383  -11.0961    0.6410
 XJS  O16   O  O     0  -0.399  23.1039   -8.9603    2.2085
 XJS  C17   C  CH2   0  -0.261  25.6900   -9.9890    1.6743
 XJS  O17   O  O     0  -0.317  24.2629   -7.6247   -1.6314
 XJS  C18   C  C     0   0.489  22.9955  -17.9292    0.5292
 XJS  O18   O  O     0  -0.568  18.8559  -19.0973   -0.4067
 XJS  C19   C  C     0   0.547  23.8924   -8.3097    1.5331
 XJS  C2'   C  CH2   0  -0.517  18.0536  -20.1757   -6.7958
 XJS  C20   C  CH2   0  -0.548  21.4955  -18.1324    0.6237
 XJS  C21   C  CH2   0  -0.593  23.4976   -6.9699    0.9487
 XJS  C22   C  CH2   0  -0.484  21.0900  -19.5553    0.2430
 XJS  C23   C  CH2   0  -0.555  22.4513   -7.1560   -0.1440
 XJS  C24   C  C     0   0.496  23.0531   -7.6808   -1.4402
 XJS  C25   C  C     0   0.501  19.5908  -19.6989    0.3809
 XJS  C26   C  CH2   0  -0.290  20.7711   -8.3007   -2.1807
 XJS  C27   C  CH3   0  -0.695  20.3819   -9.6551   -1.6077
 XJS  C28   C  CH2   0  -0.268  22.7249   -8.5949   -3.6629
 XJS  C29   C  CH3   0  -0.663  22.6758   -7.4893   -4.7060
 XJS  C3'   C  CH1   0   0.033  18.0167  -19.5019   -8.1568
 XJS  C30   C  CH2   0  -0.258  17.6382  -20.4689    1.5791
 XJS  C31   C  CH2   0  -0.290  19.8729  -21.2588    2.2887
 XJS  C32   C  CH3   0  -0.674  16.9618  -21.5681    0.7752
 XJS  C33   C  CH3   0  -0.698  20.3700  -20.5000    3.5067
 XJS  C4'   C  CH1   0  -0.034  19.4239  -19.8378   -8.6638
 XJS  O4'   O  O2    0  -0.452  20.2523  -19.7580   -7.5082
 XJS  C5'   C  CH2   0  -0.239  20.0249  -18.9964   -9.7595
 XJS  O5'   O  O2    0  -0.564  20.1032  -17.6276   -9.3280
 XJS  HN2   H  HNH1  0   0.415  23.6011  -12.6559   -6.0748
 XJS  HN3   H  HNR6  0   0.428  19.2305  -18.0775   -2.3287
 XJS  HN5   H  HNH1  0   0.394  24.5124  -16.7127    0.9712
 XJS  H6    H  HCR6  0   0.341  20.3264  -17.5151   -6.9338
 XJS  HN6   H  HNH1  0   0.352  25.6781   -8.1752    0.5992
 XJS  HO6   H  HOH1  0   0.492  19.6741  -15.3752  -12.8577
 XJS  H7    H  HCH2  0   0.283  20.7351  -12.1832   -6.4151
 XJS  H7A   H  HCH2  0   0.240  21.8150  -13.0195   -7.5043
 XJS  HO7   H  HOH1  0   0.519  16.1460  -14.1527  -14.6823
 XJS  HO8   H  HOH1  0   0.498  15.5453  -16.1539   -9.2887
 XJS  H9    H  HCH2  0   0.247  24.7063  -11.8627   -4.3028
 XJS  H9A   H  HCH2  0   0.282  24.0005  -10.2665   -4.3322
 XJS  H1'   H  HCH1  0   0.255  19.8845  -20.8293   -5.8040
 XJS  H10   H  HCH2  0   0.292  24.6997  -10.6711   -2.0867
 XJS  H10A  H  HCH2  0   0.296  22.9582  -10.6468   -2.1013
 XJS  HO10  H  HOH1  0   0.524  20.7613  -14.4153   -9.6124
 XJS  H12   H  HCH2  0   0.225  24.5278  -14.6439   -0.3901
 XJS  HO12  H  HOH1  0   0.426  16.8510  -19.4144   -9.6909
 XJS  H13   H  HCH2  0   0.237  23.5638  -10.6200   -0.1138
 XJS  H13A  H  HCH2  0   0.278  23.5585  -11.6274    1.3034
 XJS  H14   H  HCH2  0   0.195  22.0923  -13.6958    1.2030
 XJS  H15   H  HCH2  0   0.276  21.8435  -15.9698    1.9975
 XJS  H15A  H  HCH2  0   0.277  23.3859  -15.3317    2.4921
 XJS  H16   H  HCH2  0   0.268  26.0647  -11.9785    1.0160
 XJS  H16A  H  HCH2  0   0.224  26.0442  -10.8077   -0.2845
 XJS  H17   H  HCH2  0   0.221  25.2185  -10.2813    2.6128
 XJS  H17A  H  HCH2  0   0.245  26.7487   -9.8337    1.8869
 XJS  H2'   H  HCH2  0   0.316  17.8677  -21.2457   -6.9167
 XJS  H2'A  H  HCH2  0   0.281  17.3252  -19.7832   -6.0885
 XJS  H20   H  HCH2  0   0.295  21.1604  -17.9219    1.6418
 XJS  H20A  H  HCH2  0   0.216  20.9899  -17.4035   -0.0163
 XJS  H21   H  HCH2  0   0.313  23.0614   -6.3778    1.7556
 XJS  H21A  H  HCH2  0   0.258  24.3545   -6.4128    0.5723
 XJS  H22   H  HCH2  0   0.310  21.3521  -19.7568   -0.7964
 XJS  H22A  H  HCH2  0   0.189  21.6465  -20.2671    0.8486
 XJS  H23   H  HCH2  0   0.181  21.6566   -7.8040    0.2259
 XJS  H23A  H  HCH2  0   0.287  21.9724   -6.1958   -0.3612
 XJS  H26   H  HCH2  0   0.207  20.3953   -7.4949   -1.5526
 XJS  H27   H  HCH3  0   0.258  19.2986   -9.7284   -1.5100
 XJS  H27A  H  HCH3  0   0.195  20.7153  -10.4686   -2.2540
 XJS  H28   H  HCH2  0   0.210  23.7468   -8.9475   -3.5384
 XJS  H29   H  HCH3  0   0.228  23.0442   -7.8572   -5.6641
 XJS  H29A  H  HCH3  0   0.199  21.6575   -7.1289   -4.8587
 XJS  H3'   H  HCH1  0   0.238  17.9218  -18.4151   -8.0193
 XJS  H30   H  HCH2  0   0.224  17.4607  -20.6178    2.6454
 XJS  H31   H  HCH2  0   0.234  19.2334  -22.0841    2.6044
 XJS  H32   H  HCH3  0   0.244  15.8911  -21.5806    0.9807
 XJS  H32A  H  HCH3  0   0.176  17.0982  -21.4122   -0.2943
 XJS  H33   H  HCH3  0   0.263  20.8676  -21.1821    4.1964
 XJS  H33A  H  HCH3  0   0.281  21.0843  -19.7231    3.2329
 XJS  H4'   H  HCH1  0   0.243  19.4084  -20.8677   -9.0466
 XJS  H5'   H  HCH2  0   0.317  21.0424  -19.3301   -9.9645
 XJS  H5'A  H  HCH2  0   0.288  19.4407  -19.1024  -10.6746
 XJS  H54   H  HCH2  0   0.279  24.6242  -13.7719    1.1219
 XJS  H55   H  HCH2  0   0.254  22.0491  -14.7588   -0.1968
 XJS  H56   H  HCH2  0   0.241  20.2933   -8.1578   -3.1516
 XJS  H57   H  HCH3  0   0.272  20.8192   -9.8101   -0.6203
 XJS  H58   H  HCH2  0   0.266  22.1367   -9.4528   -3.9945
 XJS  H59   H  HCH3  0   0.236  23.2953   -6.6428   -4.4099
 XJS  H60   H  HCH2  0   0.266  17.2160  -19.4986    1.3253
 XJS  H61   H  HCH2  0   0.297  20.7014  -21.7219    1.7549
 XJS  H62   H  HCH3  0   0.266  17.3608  -22.5503    1.0316
 XJS  H63   H  HCH3  0   0.198  19.5434  -20.0287    4.0397

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
 XJS  C1   C5    single  1.416  0.020  1.416
 XJS  N1   C2    single  1.383  0.020  1.383
 XJS  P1   O1    single  1.625  0.020  1.625
 XJS  P1   O5'   single  1.572  0.020  1.572
 XJS  P1   O10   single  1.572  0.020  1.572
 XJS  C2   O2    double  1.213  0.020  1.213
 XJS  C2   N3    single  1.366  0.020  1.366
 XJS  N2   C8    single  1.347  0.020  1.347
 XJS  N2   HN2   single  0.860  0.020  1.020
 XJS  P2   O1    single  1.622  0.020  1.622
 XJS  P2   O8    single  1.572  0.020  1.572
 XJS  C3   C1    triple  1.204  0.020  1.204
 XJS  N3   HN3   single  0.860  0.020  1.020
 XJS  O3   P2    single  1.589  0.020  1.589
 XJS  P3   O3    single  1.653  0.020  1.653
 XJS  P3   O7    single  1.582  0.020  1.582
 XJS  C4   N3    single  1.379  0.020  1.379
 XJS  C4   O4    double  1.216  0.020  1.216
 XJS  N4   C13   single  1.454  0.020  1.454
 XJS  N4   C12   single  1.454  0.020  1.454
 XJS  C5   C4    single  1.452  0.020  1.452
 XJS  N5   C18   single  1.350  0.020  1.350
 XJS  N5   C15   single  1.450  0.020  1.450
 XJS  N5   HN5   single  0.860  0.020  1.020
 XJS  O5   P3    double  1.469  0.020  1.469
 XJS  C6   N1    single  1.354  0.020  1.354
 XJS  C6   C5    double  1.357  0.020  1.357
 XJS  C6   H6    single  0.930  0.020  1.080
 XJS  N6   HN6   single  0.860  0.020  1.020
 XJS  O6   P3    single  1.570  0.020  1.570
 XJS  O6   HO6   single  0.850  0.020  0.980
 XJS  C7   N2    single  1.442  0.020  1.442
 XJS  C7   C3    single  1.462  0.020  1.462
 XJS  C7   H7    single  0.970  0.020  1.090
 XJS  C7   H7A   single  0.970  0.020  1.090
 XJS  N7   C31   single  1.458  0.020  1.458
 XJS  N7   C30   single  1.459  0.020  1.459
 XJS  O7   HO7   single  0.850  0.020  0.980
 XJS  C8   C9    single  1.510  0.020  1.510
 XJS  C8   O13   double  1.222  0.020  1.222
 XJS  N8   C24   single  1.349  0.020  1.349
 XJS  O8   HO8   single  0.850  0.020  0.980
 XJS  C9   C10   single  1.515  0.020  1.515
 XJS  C9   H9    single  0.970  0.020  1.090
 XJS  C9   H9A   single  0.970  0.020  1.090
 XJS  O9   P2    double  1.472  0.020  1.472
 XJS  C1'  N1    single  1.484  0.020  1.484
 XJS  C1'  H1'   single  0.970  0.020  1.090
 XJS  C10  C11   single  1.519  0.020  1.519
 XJS  C10  H10   single  0.970  0.020  1.090
 XJS  C10  H10A  single  0.970  0.020  1.090
 XJS  O10  HO10  single  0.850  0.020  0.980
 XJS  C11  N4    single  1.348  0.020  1.348
 XJS  O11  P1    double  1.483  0.020  1.483
 XJS  C12  C14   single  1.526  0.020  1.526
 XJS  C12  H12   single  0.970  0.020  1.090
 XJS  O12  C3'   single  1.393  0.020  1.393
 XJS  O12  HO12  single  0.850  0.020  0.980
 XJS  C13  C16   single  1.526  0.020  1.526
 XJS  C13  H13   single  0.970  0.020  1.090
 XJS  C13  H13A  single  0.970  0.020  1.090
 XJS  C14  C15   single  1.527  0.020  1.527
 XJS  C14  H14   single  0.970  0.020  1.090
 XJS  O14  C11   double  1.226  0.020  1.226
 XJS  C15  H15   single  0.970  0.020  1.090
 XJS  C15  H15A  single  0.970  0.020  1.090
 XJS  C16  C17   single  1.522  0.020  1.522
 XJS  C16  H16   single  0.970  0.020  1.090
 XJS  C16  H16A  single  0.970  0.020  1.090
 XJS  O16  C19   double  1.225  0.020  1.225
 XJS  C17  N6    single  1.445  0.020  1.445
 XJS  C17  H17   single  0.970  0.020  1.090
 XJS  C17  H17A  single  0.970  0.020  1.090
 XJS  C18  O15   double  1.223  0.020  1.223
 XJS  C18  C20   single  1.517  0.020  1.517
 XJS  O18  C25   double  1.234  0.020  1.234
 XJS  C19  N6    single  1.341  0.020  1.341
 XJS  C19  C21   single  1.514  0.020  1.514
 XJS  C2'  C1'   single  1.525  0.020  1.525
 XJS  C2'  H2'   single  0.970  0.020  1.090
 XJS  C2'  H2'A  single  0.970  0.020  1.090
 XJS  C20  C22   single  1.528  0.020  1.528
 XJS  C20  H20   single  0.970  0.020  1.090
 XJS  C20  H20A  single  0.970  0.020  1.090
 XJS  C21  H21   single  0.970  0.020  1.090
 XJS  C21  H21A  single  0.970  0.020  1.090
 XJS  C22  C25   single  1.512  0.020  1.512
 XJS  C22  H22   single  0.970  0.020  1.090
 XJS  C22  H22A  single  0.970  0.020  1.090
 XJS  C23  C21   single  1.524  0.020  1.524
 XJS  C23  H23   single  0.970  0.020  1.090
 XJS  C23  H23A  single  0.970  0.020  1.090
 XJS  C24  O17   double  1.226  0.020  1.226
 XJS  C24  C23   single  1.522  0.020  1.522
 XJS  C25  N7    single  1.341  0.020  1.341
 XJS  C26  N8    single  1.455  0.020  1.455
 XJS  C26  H26   single  0.970  0.020  1.090
 XJS  C27  C26   single  1.521  0.020  1.521
 XJS  C27  H27   single  0.970  0.020  1.090
 XJS  C27  H27A  single  0.970  0.020  1.090
 XJS  C28  N8    single  1.455  0.020  1.455
 XJS  C28  C29   single  1.521  0.020  1.521
 XJS  C28  H28   single  0.970  0.020  1.090
 XJS  C29  H29   single  0.970  0.020  1.090
 XJS  C29  H29A  single  0.970  0.020  1.090
 XJS  C3'  C2'   single  1.519  0.020  1.519
 XJS  C3'  H3'   single  0.970  0.020  1.090
 XJS  C30  C32   single  1.521  0.020  1.521
 XJS  C30  H30   single  0.970  0.020  1.090
 XJS  C31  H31   single  0.970  0.020  1.090
 XJS  C32  H32   single  0.970  0.020  1.090
 XJS  C32  H32A  single  0.970  0.020  1.090
 XJS  C33  C31   single  1.519  0.020  1.519
 XJS  C33  H33   single  0.970  0.020  1.090
 XJS  C33  H33A  single  0.970  0.020  1.090
 XJS  C4'  C3'   single  1.533  0.020  1.533
 XJS  C4'  O4'   single  1.424  0.020  1.424
 XJS  C4'  H4'   single  0.970  0.020  1.090
 XJS  O4'  C1'   single  1.396  0.020  1.396
 XJS  C5'  C4'   single  1.507  0.020  1.507
 XJS  C5'  O5'   single  1.437  0.020  1.437
 XJS  C5'  H5'   single  0.970  0.020  1.090
 XJS  C5'  H5'A  single  0.970  0.020  1.090
 XJS  C12  H54   single  0.970  0.020  1.090
 XJS  C14  H55   single  0.970  0.020  1.090
 XJS  C26  H56   single  0.970  0.020  1.090
 XJS  C27  H57   single  0.970  0.020  1.090
 XJS  C28  H58   single  0.970  0.020  1.090
 XJS  C29  H59   single  0.970  0.020  1.090
 XJS  C30  H60   single  0.970  0.020  1.090
 XJS  C31  H61   single  0.970  0.020  1.090
 XJS  C32  H62   single  0.970  0.020  1.090
 XJS  C33  H63   single  0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 XJS  C5    C1   C3    180.00  3.000
 XJS  C1'   N1   C6    122.79  3.000
 XJS  C1'   N1   C2    116.00  3.000
 XJS  C6    N1   C2    121.20  3.000
 XJS  P2    O1   P1    126.23  3.000
 XJS  O5'   P1   O11   116.18  3.000
 XJS  O11   P1   O10   119.59  3.000
 XJS  O5'   P1   O10    98.22  3.000
 XJS  O11   P1   O1    111.24  3.000
 XJS  O10   P1   O1    102.56  3.000
 XJS  O5'   P1   O1    107.34  3.000
 XJS  N3    C2   O2    122.92  3.000
 XJS  N3    C2   N1    115.19  3.000
 XJS  O2    C2   N1    121.89  3.000
 XJS  HN2   N2   C8    119.62  3.000
 XJS  HN2   N2   C7    117.75  3.000
 XJS  C8    N2   C7    121.93  3.000
 XJS  O9    P2   O8    119.79  3.000
 XJS  O9    P2   O3    116.92  3.000
 XJS  O8    P2   O3     98.97  3.000
 XJS  O9    P2   O1    112.72  3.000
 XJS  O3    P2   O1    103.26  3.000
 XJS  O8    P2   O1    102.80  3.000
 XJS  C7    C3   C1    180.00  3.000
 XJS  HN3   N3   C4    116.99  3.000
 XJS  C4    N3   C2    127.75  3.000
 XJS  HN3   N3   C2    115.26  3.000
 XJS  P3    O3   P2    131.80  3.000
 XJS  O7    P3   O6     99.88  3.000
 XJS  O6    P3   O5    119.99  3.000
 XJS  O7    P3   O5    118.17  3.000
 XJS  O6    P3   O3    103.07  3.000
 XJS  O5    P3   O3    111.93  3.000
 XJS  O7    P3   O3    101.11  3.000
 XJS  C5    C4   O4    125.07  3.000
 XJS  C5    C4   N3    113.69  3.000
 XJS  O4    C4   N3    121.24  3.000
 XJS  C13   N4   C12   116.51  3.000
 XJS  C12   N4   C11   120.51  3.000
 XJS  C13   N4   C11   122.96  3.000
 XJS  C6    C5   C4    119.09  3.000
 XJS  C6    C5   C1    121.92  3.000
 XJS  C4    C5   C1    118.99  3.000
 XJS  HN5   N5   C18   114.61  3.000
 XJS  HN5   N5   C15   116.36  3.000
 XJS  C18   N5   C15   128.99  3.000
 XJS  H6    C6   C5    120.36  3.000
 XJS  H6    C6   N1    116.61  3.000
 XJS  C5    C6   N1    123.03  3.000
 XJS  HN6   N6   C19   117.93  3.000
 XJS  C19   N6   C17   124.33  3.000
 XJS  HN6   N6   C17   117.54  3.000
 XJS  HO6   O6   P3    114.31  3.000
 XJS  H7A   C7   H7    106.48  3.000
 XJS  H7A   C7   C3    109.16  3.000
 XJS  H7    C7   C3    110.01  3.000
 XJS  H7A   C7   N2    108.47  3.000
 XJS  H7    C7   N2    109.48  3.000
 XJS  C3    C7   N2    113.02  3.000
 XJS  C31   N7   C30   116.00  3.000
 XJS  C30   N7   C25   119.26  3.000
 XJS  C31   N7   C25   124.71  3.000
 XJS  HO7   O7   P3    114.31  3.000
 XJS  O13   C8   C9    122.56  3.000
 XJS  O13   C8   N2    122.21  3.000
 XJS  C9    C8   N2    115.07  3.000
 XJS  C28   N8   C26   116.16  3.000
 XJS  C28   N8   C24   119.71  3.000
 XJS  C26   N8   C24   124.13  3.000
 XJS  HO8   O8   P2    115.60  3.000
 XJS  H9A   C9   H9    106.00  3.000
 XJS  H9A   C9   C10   108.36  3.000
 XJS  H9    C9   C10   111.05  3.000
 XJS  H9A   C9   C8    106.94  3.000
 XJS  H9    C9   C8    111.17  3.000
 XJS  C10   C9   C8    112.95  3.000
 XJS  H1'   C1'  O4'   110.16  3.000
 XJS  O4'   C1'  C2'   106.96  3.000
 XJS  H1'   C1'  C2'   112.06  3.000
 XJS  O4'   C1'  N1    108.99  3.000
 XJS  C2'   C1'  N1    112.62  3.000
 XJS  H1'   C1'  N1    106.05  3.000
 XJS  H10A  C10  H10   105.75  3.000
 XJS  H10A  C10  C11   109.33  3.000
 XJS  H10   C10  C11   110.03  3.000
 XJS  H10A  C10  C9    109.99  3.000
 XJS  H10   C10  C9    108.94  3.000
 XJS  C11   C10  C9    112.58  3.000
 XJS  HO10  O10  P1    116.25  3.000
 XJS  O14   C11  C10   121.24  3.000
 XJS  O14   C11  N4    122.39  3.000
 XJS  C10   C11  N4    116.36  3.000
 XJS  H54   C12  H12   106.41  3.000
 XJS  H54   C12  C14   108.76  3.000
 XJS  H12   C12  C14   110.57  3.000
 XJS  H54   C12  N4    107.07  3.000
 XJS  H12   C12  N4    109.32  3.000
 XJS  C14   C12  N4    114.35  3.000
 XJS  HO12  O12  C3'   108.24  3.000
 XJS  H13A  C13  H13   105.71  3.000
 XJS  H13A  C13  C16   109.58  3.000
 XJS  H13   C13  C16   110.78  3.000
 XJS  H13A  C13  N4    107.94  3.000
 XJS  H13   C13  N4    109.54  3.000
 XJS  C16   C13  N4    112.99  3.000
 XJS  H55   C14  H14   107.06  3.000
 XJS  H55   C14  C15   110.46  3.000
 XJS  H14   C14  C15   107.63  3.000
 XJS  H55   C14  C12   110.80  3.000
 XJS  H14   C14  C12   109.52  3.000
 XJS  C15   C14  C12   111.22  3.000
 XJS  H15A  C15  H15   106.01  3.000
 XJS  H15A  C15  C14   108.79  3.000
 XJS  H15   C15  C14   110.06  3.000
 XJS  H15A  C15  N5    107.53  3.000
 XJS  H15   C15  N5    109.96  3.000
 XJS  C14   C15  N5    114.12  3.000
 XJS  H16A  C16  H16   106.27  3.000
 XJS  H16A  C16  C17   109.68  3.000
 XJS  H16   C16  C17   107.82  3.000
 XJS  H16A  C16  C13   110.34  3.000
 XJS  H16   C16  C13   109.51  3.000
 XJS  C17   C16  C13   112.97  3.000
 XJS  H17A  C17  H17   106.87  3.000
 XJS  H17A  C17  C16   109.43  3.000
 XJS  H17   C17  C16   110.27  3.000
 XJS  H17A  C17  N6    108.17  3.000
 XJS  H17   C17  N6    109.13  3.000
 XJS  C16   C17  N6    112.78  3.000
 XJS  C20   C18  O15   121.23  3.000
 XJS  C20   C18  N5    117.72  3.000
 XJS  O15   C18  N5    121.05  3.000
 XJS  C21   C19  O16   120.99  3.000
 XJS  C21   C19  N6    115.68  3.000
 XJS  O16   C19  N6    123.31  3.000
 XJS  H2'A  C2'  H2'   108.13  3.000
 XJS  H2'A  C2'  C3'   113.95  3.000
 XJS  H2'   C2'  C3'   109.33  3.000
 XJS  C3'   C2'  C1'   102.92  3.000
 XJS  H2'A  C2'  C1'   113.35  3.000
 XJS  H2'   C2'  C1'   108.99  3.000
 XJS  H20A  C20  H20   105.97  3.000
 XJS  H20A  C20  C22   110.63  3.000
 XJS  H20   C20  C22   109.29  3.000
 XJS  H20A  C20  C18   109.35  3.000
 XJS  H20   C20  C18   109.61  3.000
 XJS  C22   C20  C18   111.83  3.000
 XJS  H21A  C21  H21   107.01  3.000
 XJS  H21A  C21  C23   110.77  3.000
 XJS  H21   C21  C23   108.77  3.000
 XJS  C23   C21  C19   110.34  3.000
 XJS  H21A  C21  C19   112.39  3.000
 XJS  H21   C21  C19   107.39  3.000
 XJS  H22A  C22  H22   106.67  3.000
 XJS  H22A  C22  C25   113.22  3.000
 XJS  H22   C22  C25   107.91  3.000
 XJS  H22A  C22  C20   109.57  3.000
 XJS  H22   C22  C20   110.22  3.000
 XJS  C25   C22  C20   109.20  3.000
 XJS  H23A  C23  H23   105.66  3.000
 XJS  H23A  C23  C24   107.84  3.000
 XJS  H23   C23  C24   111.85  3.000
 XJS  C24   C23  C21   112.40  3.000
 XJS  H23A  C23  C21   109.59  3.000
 XJS  H23   C23  C21   109.25  3.000
 XJS  C23   C24  O17   120.46  3.000
 XJS  C23   C24  N8    117.67  3.000
 XJS  O17   C24  N8    121.83  3.000
 XJS  C22   C25  O18   119.08  3.000
 XJS  C22   C25  N7    119.67  3.000
 XJS  O18   C25  N7    121.21  3.000
 XJS  H56   C26  H26   105.38  3.000
 XJS  H56   C26  C27   109.85  3.000
 XJS  H26   C26  C27   110.70  3.000
 XJS  H56   C26  N8    107.62  3.000
 XJS  C27   C26  N8    112.60  3.000
 XJS  H26   C26  N8    110.39  3.000
 XJS  H57   C27  H27A  107.92  3.000
 XJS  H57   C27  H27   107.92  3.000
 XJS  H27A  C27  H27   107.86  3.000
 XJS  H57   C27  C26   111.39  3.000
 XJS  H27A  C27  C26   111.26  3.000
 XJS  H27   C27  C26   110.35  3.000
 XJS  H58   C28  H28   106.62  3.000
 XJS  H58   C28  C29   110.22  3.000
 XJS  H28   C28  C29   110.15  3.000
 XJS  H58   C28  N8    108.00  3.000
 XJS  H28   C28  N8    109.15  3.000
 XJS  C29   C28  N8    112.51  3.000
 XJS  H59   C29  H29A  108.18  3.000
 XJS  H59   C29  H29   107.98  3.000
 XJS  H29A  C29  H29   107.69  3.000
 XJS  H59   C29  C28   111.10  3.000
 XJS  H29A  C29  C28   111.48  3.000
 XJS  H29   C29  C28   110.27  3.000
 XJS  H3'   C3'  C4'   109.70  3.000
 XJS  C4'   C3'  C2'   100.19  3.000
 XJS  H3'   C3'  C2'   109.18  3.000
 XJS  C4'   C3'  O12   114.15  3.000
 XJS  H3'   C3'  O12   111.79  3.000
 XJS  C2'   C3'  O12   111.21  3.000
 XJS  H60   C30  H30   106.65  3.000
 XJS  H60   C30  C32   110.40  3.000
 XJS  H30   C30  C32   110.22  3.000
 XJS  H60   C30  N7    109.36  3.000
 XJS  H30   C30  N7    107.27  3.000
 XJS  C32   C30  N7    112.72  3.000
 XJS  H61   C31  H31   105.43  3.000
 XJS  H61   C31  C33   110.89  3.000
 XJS  H31   C31  C33   109.74  3.000
 XJS  H61   C31  N7    110.32  3.000
 XJS  C33   C31  N7    113.19  3.000
 XJS  H31   C31  N7    106.90  3.000
 XJS  H62   C32  H32A  108.29  3.000
 XJS  H62   C32  H32   107.73  3.000
 XJS  H32A  C32  H32   108.04  3.000
 XJS  H62   C32  C30   111.34  3.000
 XJS  H32A  C32  C30   111.09  3.000
 XJS  H32   C32  C30   110.22  3.000
 XJS  H63   C33  H33A  108.13  3.000
 XJS  H63   C33  H33   107.89  3.000
 XJS  H33A  C33  H33   107.79  3.000
 XJS  H63   C33  C31   111.09  3.000
 XJS  H33A  C33  C31   111.66  3.000
 XJS  H33   C33  C31   110.13  3.000
 XJS  H4'   C4'  C5'   106.00  3.000
 XJS  C5'   C4'  O4'   109.08  3.000
 XJS  H4'   C4'  O4'   110.09  3.000
 XJS  C5'   C4'  C3'   118.97  3.000
 XJS  H4'   C4'  C3'   107.91  3.000
 XJS  O4'   C4'  C3'   104.68  3.000
 XJS  C4'   O4'  C1'   110.42  3.000
 XJS  H5'A  C5'  H5'   108.20  3.000
 XJS  H5'A  C5'  O5'   111.94  3.000
 XJS  H5'   C5'  O5'   107.28  3.000
 XJS  H5'A  C5'  C4'   110.01  3.000
 XJS  H5'   C5'  C4'   109.76  3.000
 XJS  O5'   C5'  C4'   109.58  3.000
 XJS  C5'   O5'  P1    127.80  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
 XJS  CONST_01  C4    N3   C2   N1      0.00   0.0  0
 XJS  CONST_02  C5    C4   N3   C2      0.00   0.0  0
 XJS  CONST_03  C6    N1   C2   N3      0.00   0.0  0
 XJS  CONST_04  C1'   N1   C2   N3    180.00   0.0  0
 XJS  CONST_05  O4    C4   N3   C2    180.00   0.0  0
 XJS  CONST_06  C6    N1   C2   O2    180.00   0.0  0
 XJS  CONST_07  C1'   N1   C2   O2      0.00   0.0  0
 XJS  CONST_08  C4    N3   C2   O2    180.00   0.0  0
 XJS  CONST_09  HN3   N3   C2   N1    180.00   0.0  0
 XJS  CONST_10  HN3   N3   C4   C5    180.00   0.0  0
 XJS  CONST_11  HN3   N3   C2   O2      0.00   0.0  0
 XJS  CONST_12  HN3   N3   C4   O4      0.00   0.0  0
 XJS  CONST_13  C9    C8   N2   C7    180.00   0.0  0
 XJS  CONST_14  O13   C8   N2   C7      0.00   0.0  0
 XJS  CONST_15  C13   N4   C11  C10     0.00   0.0  0
 XJS  CONST_16  C12   N4   C11  C10   180.00   0.0  0
 XJS  CONST_17  O14   C11  N4   C12     0.00   0.0  0
 XJS  CONST_18  O14   C11  N4   C13   180.00   0.0  0
 XJS  CONST_19  O15   C18  N5   C15   180.00   0.0  0
 XJS  CONST_20  C20   C18  N5   C15     0.00   0.0  0
 XJS  CONST_21  C17   N6   C19  O16     0.00   0.0  0
 XJS  CONST_22  C21   C19  N6   C17   180.00   0.0  0
 XJS  CONST_23  C26   N8   C24  O17   180.00   0.0  0
 XJS  CONST_24  C28   N8   C24  O17     0.00   0.0  0
 XJS  CONST_25  C31   N7   C25  O18   180.00   0.0  0
 XJS  CONST_26  C30   N7   C25  O18     0.00   0.0  0
 XJS  CONST_27  C31   N7   C25  C22     0.00   0.0  0
 XJS  CONST_28  C30   N7   C25  C22   180.00   0.0  0
 XJS  CONST_29  C26   N8   C24  C23     0.00   0.0  0
 XJS  CONST_30  C28   N8   C24  C23   180.00   0.0  0
 XJS  CONST_31  HN2   N2   C8   C9      0.00   0.0  0
 XJS  CONST_32  HN2   N2   C8   O13   180.00   0.0  0
 XJS  CONST_33  HN5   N5   C18  O15     0.00   0.0  0
 XJS  CONST_34  HN6   N6   C19  O16   180.00   0.0  0
 XJS  CONST_35  HN5   N5   C18  C20   180.00   0.0  0
 XJS  CONST_36  HN6   N6   C19  C21     0.00   0.0  0
 XJS  Var_01    N3    C4   C5   C1    178.73  30.0  1
 XJS  Var_02    N1    C6   C5   C1   -179.97  30.0  1
 XJS  Var_03    H6    C6   N1   C2   -179.18  30.0  1
 XJS  Var_04    H6    C6   C5   C4   -178.95  30.0  1
 XJS  Var_05    H6    C6   N1   C1'    -0.26  30.0  1
 XJS  Var_06    O4    C4   C5   C1     -1.63  30.0  1
 XJS  Var_07    C4    C5   C1   C3    -78.87  30.0  3
 XJS  Var_08    C6    C5   C1   C3    101.70  30.0  3
 XJS  Var_09    H6    C6   C5   C1      0.48  30.0  1
 XJS  Var_10    C4'   C5'  O5'  P1   -144.02  30.0  2
 XJS  Var_11    C7    C3   C1   C5   -136.20  30.0  2
 XJS  Var_12    N2    C7   C3   C1    -91.52  30.0  2
 XJS  Var_13    C5'   O5'  P1   O1     98.33  30.0  3
 XJS  Var_14    P3    O3   P2   O1    101.15  30.0  2
 XJS  Var_15    O8    P2   O1   P1    172.46  30.0  1
 XJS  Var_16    O3    P2   O1   P1    -84.96  30.0  1
 XJS  Var_17    O9    P2   O1   P1     42.12  30.0  1
 XJS  Var_18    C10   C9   C8   N2   -152.28  30.0  3
 XJS  Var_19    O5'   P1   O1   P2    -92.22  30.0  1
 XJS  Var_20    O10   P1   O1   P2    164.89  30.0  1
 XJS  Var_21    O11   P1   O1   P2     35.89  30.0  1
 XJS  Var_22    O7    P3   O3   P2    165.09  30.0  1
 XJS  Var_23    O5    P3   O3   P2     38.38  30.0  1
 XJS  Var_24    O6    P3   O3   P2    -91.91  30.0  1
 XJS  Var_25    C8    N2   C7   C3    -79.77  30.0  3
 XJS  Var_26    O8    P2   O3   P3   -153.33  30.0  3
 XJS  Var_27    O9    P2   O3   P3    -23.23  30.0  3
 XJS  Var_28    C17   C16  C13  N4   -170.78  30.0  3
 XJS  Var_29    C15   C14  C12  N4   -168.82  30.0  3
 XJS  Var_30    C9    C10  C11  N4    171.73  30.0  2
 XJS  Var_31    C22   C20  C18  N5   -169.66  30.0  3
 XJS  Var_32    C12   C14  C15  N5    -61.56  30.0  2
 XJS  Var_33    C13   C16  C17  N6    -63.86  30.0  1
 XJS  Var_34    C23   C21  C19  N6    109.66  30.0  3
 XJS  Var_35    C20   C22  C25  N7   -108.65  30.0  1
 XJS  Var_36    C11   C10  C9   C8     68.49  30.0  3
 XJS  Var_37    C21   C23  C24  N8    165.48  30.0  3
 XJS  Var_38    O14   C11  C10  C9     -7.97  30.0  3
 XJS  Var_39    O13   C8   C9   C10    32.21  30.0  1
 XJS  Var_40    C5'   O5'  P1   O10  -155.69  30.0  3
 XJS  Var_41    C16   C13  N4   C11   -94.96  30.0  3
 XJS  Var_42    C14   C12  N4   C11   -89.24  30.0  3
 XJS  Var_43    C5'   O5'  P1   O11   -26.86  30.0  3
 XJS  Var_44    C16   C13  N4   C12    82.96  30.0  3
 XJS  Var_45    C14   C12  N4   C13    92.79  30.0  3
 XJS  Var_46    C18   N5   C15  C14   -99.87  30.0  1
 XJS  Var_47    C22   C20  C18  O15     9.52  30.0  3
 XJS  Var_48    C19   N6   C17  C16    95.30  30.0  3
 XJS  Var_49    C23   C21  C19  O16   -68.82  30.0  3
 XJS  Var_50    C21   C23  C24  O17   -16.43  30.0  3
 XJS  Var_51    C25   C22  C20  C18   179.01  30.0  3
 XJS  Var_52    C20   C22  C25  O18    68.93  30.0  1
 XJS  Var_53    C24   C23  C21  C19   -75.85  30.0  2
 XJS  Var_54    C27   C26  N8   C24   -90.39  30.0  2
 XJS  Var_55    C29   C28  N8   C24   -93.05  30.0  3
 XJS  Var_56    C33   C31  N7   C25    88.21  30.0  3
 XJS  Var_57    C32   C30  N7   C25    88.68  30.0  3
 XJS  Var_58    C29   C28  N8   C26    87.01  30.0  3
 XJS  Var_59    C28   N8   C26  C27    89.56  30.0  3
 XJS  Var_60    C33   C31  N7   C30   -93.80  30.0  3
 XJS  Var_61    C32   C30  N7   C31   -89.43  30.0  3
 XJS  Var_62    H7    C7   C3   C1    145.78  30.0  2
 XJS  Var_63    H7A   C7   C3   C1     29.28  30.0  2
 XJS  Var_64    H5'   C5'  O5'  P1     96.87  30.0  2
 XJS  Var_65    H5'A  C5'  O5'  P1    -21.69  30.0  2
 XJS  Var_66    H9    C9   C8   N2    -26.67  30.0  3
 XJS  Var_67    H9A   C9   C8   N2     88.61  30.0  3
 XJS  Var_68    HN2   N2   C7   C3     90.63  30.0  3
 XJS  Var_69    H16   C16  C13  N4    -50.60  30.0  3
 XJS  Var_70    H16A  C16  C13  N4     66.04  30.0  3
 XJS  Var_71    H14   C14  C12  N4    -49.98  30.0  3
 XJS  Var_72    H55   C14  C12  N4     67.91  30.0  3
 XJS  Var_73    H10   C10  C11  N4     50.01  30.0  2
 XJS  Var_74    H10A  C10  C11  N4    -65.71  30.0  2
 XJS  Var_75    H20   C20  C18  N5    -48.30  30.0  3
 XJS  Var_76    H20A  C20  C18  N5     67.46  30.0  3
 XJS  Var_77    H14   C14  C15  N5    178.47  30.0  2
 XJS  Var_78    H55   C14  C15  N5     61.91  30.0  2
 XJS  Var_79    H16   C16  C17  N6    174.99  30.0  1
 XJS  Var_80    H16A  C16  C17  N6     59.68  30.0  1
 XJS  Var_81    H21   C21  C19  N6   -131.94  30.0  3
 XJS  Var_82    H21A  C21  C19  N6    -14.52  30.0  3
 XJS  Var_83    H33   C33  C31  N7    174.45  30.0  3
 XJS  Var_84    H33A  C33  C31  N7    -65.83  30.0  3
 XJS  Var_85    H63   C33  C31  N7     54.97  30.0  3
 XJS  Var_86    H32   C32  C30  N7    177.94  30.0  3
 XJS  Var_87    H32A  C32  C30  N7    -62.34  30.0  3
 XJS  Var_88    H62   C32  C30  N7     58.45  30.0  3
 XJS  Var_89    H22   C22  C25  N7    131.54  30.0  1
 XJS  Var_90    H22A  C22  C25  N7     13.72  30.0  1
 XJS  Var_91    H7    C7   N2   C8     43.23  30.0  1
 XJS  Var_92    H7A   C7   N2   C8    159.04  30.0  1
 XJS  Var_93    H10   C10  C9   C8   -169.17  30.0  3
 XJS  Var_94    H10A  C10  C9   C8    -53.69  30.0  3
 XJS  Var_95    H23   C23  C24  N8     42.14  30.0  3
 XJS  Var_96    H23A  C23  C24  N8    -73.61  30.0  3
 XJS  Var_97    H27   C27  C26  N8   -178.14  30.0  3
 XJS  Var_98    H27A  C27  C26  N8    -58.46  30.0  3
 XJS  Var_99    H57   C27  C26  N8     62.01  30.0  3
 XJS  Var_100   H29   C29  C28  N8   -178.36  30.0  3
 XJS  Var_101   H29A  C29  C28  N8    -58.79  30.0  3
 XJS  Var_102   H59   C29  C28  N8     61.96  30.0  3
 XJS  Var_103   H9    C9   C10  C11   -57.18  30.0  1
 XJS  Var_104   H9A   C9   C10  C11  -173.22  30.0  1
 XJS  Var_105   H13   C13  N4   C11    29.07  30.0  3
 XJS  Var_106   H13A  C13  N4   C11   143.71  30.0  3
 XJS  Var_107   H12   C12  N4   C11    35.33  30.0  3
 XJS  Var_108   H54   C12  N4   C11   150.22  30.0  3
 XJS  Var_109   H13   C13  N4   C12  -153.02  30.0  3
 XJS  Var_110   H13A  C13  N4   C12   -38.37  30.0  3
 XJS  Var_111   H15   C15  C14  C12   174.26  30.0  3
 XJS  Var_112   H15A  C15  C14  C12    58.51  30.0  3
 XJS  Var_113   H12   C12  N4   C13  -142.64  30.0  3
 XJS  Var_114   H54   C12  N4   C13   -27.75  30.0  3
 XJS  Var_115   H17   C17  C16  C13    58.42  30.0  3
 XJS  Var_116   H17A  C17  C16  C13   175.69  30.0  3
 XJS  Var_117   H9    C9   C8   O13   157.82  30.0  3
 XJS  Var_118   H9A   C9   C8   O13   -86.90  30.0  3
 XJS  Var_119   HN5   N5   C15  C14    77.63  30.0  1
 XJS  Var_120   H10   C10  C11  O14  -129.68  30.0  2
 XJS  Var_121   H10A  C10  C11  O14   114.59  30.0  2
 XJS  Var_122   H12   C12  C14  C15    67.28  30.0  1
 XJS  Var_123   H54   C12  C14  C15   -49.22  30.0  1
 XJS  Var_124   H20   C20  C18  O15   130.88  30.0  3
 XJS  Var_125   H20A  C20  C18  O15  -113.36  30.0  3
 XJS  Var_126   HN6   N6   C17  C16   -79.41  30.0  3
 XJS  Var_127   H21   C21  C19  O16    49.58  30.0  3
 XJS  Var_128   H21A  C21  C19  O16   167.00  30.0  3
 XJS  Var_129   H13   C13  C16  C17    65.87  30.0  1
 XJS  Var_130   H13A  C13  C16  C17   -50.38  30.0  1
 XJS  Var_131   H23   C23  C24  O17  -139.76  30.0  3
 XJS  Var_132   H23A  C23  C24  O17   104.48  30.0  3
 XJS  Var_133   H15   C15  N5   C18    24.36  30.0  3
 XJS  Var_134   H15A  C15  N5   C18   139.35  30.0  3
 XJS  Var_135   H22   C22  C20  C18   -62.61  30.0  3
 XJS  Var_136   H22A  C22  C20  C18    54.48  30.0  3
 XJS  Var_137   H22   C22  C25  O18   -50.89  30.0  1
 XJS  Var_138   H22A  C22  C25  O18  -168.71  30.0  1
 XJS  Var_139   H17   C17  N6   C19   -27.61  30.0  2
 XJS  Var_140   H17A  C17  N6   C19  -143.53  30.0  2
 XJS  Var_141   H23   C23  C21  C19    48.93  30.0  2
 XJS  Var_142   H23A  C23  C21  C19   164.25  30.0  2
 XJS  Var_143   H26   C26  N8   C24    33.89  30.0  2
 XJS  Var_144   H56   C26  N8   C24   148.40  30.0  2
 XJS  Var_145   H28   C28  N8   C24    29.54  30.0  3
 XJS  Var_146   H58   C28  N8   C24   145.08  30.0  3
 XJS  Var_147   H21   C21  C23  C24   166.60  30.0  3
 XJS  Var_148   H21A  C21  C23  C24    49.26  30.0  3
 XJS  Var_149   H20   C20  C22  C25    57.47  30.0  2
 XJS  Var_150   H20A  C20  C22  C25   -58.83  30.0  2
 XJS  Var_151   H31   C31  N7   C25  -150.85  30.0  3
 XJS  Var_152   H61   C31  N7   C25   -36.70  30.0  3
 XJS  Var_153   H30   C30  N7   C25  -149.82  30.0  3
 XJS  Var_154   H60   C30  N7   C25   -34.53  30.0  3
 XJS  Var_155   H28   C28  N8   C26  -150.40  30.0  3
 XJS  Var_156   H58   C28  N8   C26   -34.86  30.0  3
 XJS  Var_157   H26   C26  N8   C28  -146.17  30.0  2
 XJS  Var_158   H56   C26  N8   C28   -31.65  30.0  2
 XJS  Var_159   H31   C31  N7   C30    27.14  30.0  3
 XJS  Var_160   H61   C31  N7   C30   141.29  30.0  3
 XJS  Var_161   H30   C30  N7   C31    32.07  30.0  3
 XJS  Var_162   H60   C30  N7   C31   147.36  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
 XJS  chir_03  C1'  N1   C2'  O4'  negativ
 XJS  chir_04  C3'  O12  C4'  C2'  positiv
 XJS  chir_05  C4'  O4'  C3'  C5'  negativ
 XJS  chir_06  P1   O5'  O10  O11  both
 XJS  chir_07  P2   O8   O3   O9   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
 XJS  plan-1  N2   0.020
 XJS  plan-1  C7   0.020
 XJS  plan-1  C8   0.020
 XJS  plan-1  C9   0.020
 XJS  plan-1  O13  0.020
 XJS  plan-1  HN2  0.020
 XJS  plan-2  N1   0.020
 XJS  plan-2  C2   0.020
 XJS  plan-2  O2   0.020
 XJS  plan-2  N3   0.020
 XJS  plan-2  C4   0.020
 XJS  plan-2  O4   0.020
 XJS  plan-2  C5   0.020
 XJS  plan-2  C6   0.020
 XJS  plan-2  C1'  0.020
 XJS  plan-2  HN3  0.020
 XJS  plan-3  N4   0.020
 XJS  plan-3  C10  0.020
 XJS  plan-3  C11  0.020
 XJS  plan-3  C12  0.020
 XJS  plan-3  C13  0.020
 XJS  plan-3  O14  0.020
 XJS  plan-4  N5   0.020
 XJS  plan-4  C15  0.020
 XJS  plan-4  O15  0.020
 XJS  plan-4  C18  0.020
 XJS  plan-4  C20  0.020
 XJS  plan-4  HN5  0.020
 XJS  plan-5  N6   0.020
 XJS  plan-5  O16  0.020
 XJS  plan-5  C17  0.020
 XJS  plan-5  C19  0.020
 XJS  plan-5  C21  0.020
 XJS  plan-5  HN6  0.020
 XJS  plan-6  N8   0.020
 XJS  plan-6  O17  0.020
 XJS  plan-6  C23  0.020
 XJS  plan-6  C24  0.020
 XJS  plan-6  C26  0.020
 XJS  plan-6  C28  0.020
 XJS  plan-7  N7   0.020
 XJS  plan-7  O18  0.020
 XJS  plan-7  C22  0.020
 XJS  plan-7  C25  0.020
 XJS  plan-7  C30  0.020
 XJS  plan-7  C31  0.020

