# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:36:57 2022
#   Inital geometry file: a 209 line input string
#   Ligand name: 2-(4-dodecyl-1H-1,2,3-triazol-1-yl)-5'-O-[(2-hydroxybenzoyl)sulfamoyl]adenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCc1cn(nn1)c2nc(N)c3ncn([C@@H]4O[C@H](CO[S](=O)(=O)NC(=O)c5ccccc5O)[C@@H](O)[C@H]4O)c3n2
#
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
 IXN  IXN  2-(4-dodecyl-1H-1,2,3-triazol-1-yl)-5'-O-[(2-hydroxybenzoyl)sulfamoyl]adenosine  ligand  92  49  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_IXN
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
 IXN  S     S  S     0   1.630    7.8894   1.4372  -1.3296
 IXN  N1    N  N     0  -0.517   -0.6641  -2.3334  -0.8054
 IXN  C2    C  CR6   0   0.637   -0.8034  -1.0371  -1.0214
 IXN  N3    N  N     0  -0.472    0.0571  -0.0620  -0.8524
 IXN  C4    C  CR56  0   0.525    1.2179  -0.5255  -0.3962
 IXN  C5    C  CR56  0  -0.025    1.5288  -1.8454  -0.1169
 IXN  C6    C  CR6   0   0.492    0.5067  -2.7868  -0.3441
 IXN  N6    N  NH2   0  -0.812    0.6569  -4.0872  -0.1183
 IXN  N7    N  N     0  -0.433    2.8171  -1.9581   0.3352
 IXN  C8    C  CR15  0   0.123    3.2668  -0.7412   0.3322
 IXN  N9    N  NR5   0  -0.548    2.3459   0.1797  -0.0977
 IXN  O9    O  O     0  -0.475    6.6002  -1.1055  -0.6904
 IXN  C1'   C  CH1   0   0.209    2.5358   1.5962  -0.2619
 IXN  O1P   O  OS    0  -0.602    8.1066   0.6882  -2.5330
 IXN  C1S   C  CR6   0  -0.174    7.7448  -1.5653   1.3273
 IXN  C2'   C  CH1   0  -0.047    2.8705   2.3399   1.0289
 IXN  O2'   O  OH1   0  -0.650    1.6992   2.6246   1.7281
 IXN  C21   C  C     0   0.655    7.4201  -0.7545   0.1485
 IXN  O2P   O  OS    0  -0.625    8.6768   2.6012  -1.0159
 IXN  C2S   C  CR6   0   0.370    7.0062  -2.7491   1.5478
 IXN  O2S   O  OH1   0  -0.615    6.0409  -3.1731   0.7375
 IXN  C3'   C  CH1   0  -0.038    3.6093   3.5636   0.4767
 IXN  O3'   O  OH1   0  -0.663    2.7087   4.4997  -0.0485
 IXN  N33   N  NR5   0  -0.374   -2.0816  -0.6699  -1.4950
 IXN  N34   N  N     0  -0.089   -2.3613   0.5798  -1.8485
 IXN  N35   N  N     0  -0.303   -3.5871   0.6136  -2.2177
 IXN  C36   C  CR5   0   0.170   -4.1368  -0.6258  -2.1120
 IXN  C37   C  CR15  0  -0.096   -3.1666  -1.4655  -1.6459
 IXN  C38   C  CH2   0  -0.504   -5.5664  -0.9038  -2.4174
 IXN  C39   C  CH2   0  -0.415   -6.5105  -0.3321  -1.3585
 IXN  C3S   C  CR16  0  -0.334    7.2850  -3.5290   2.6741
 IXN  C4'   C  CH1   0  -0.038    4.3855   2.9407  -0.6803
 IXN  O4'   O  O2    0  -0.484    3.6249   1.8175  -1.1170
 IXN  C40   C  CH2   0  -0.419   -7.9717  -0.6636  -1.6318
 IXN  C41   C  CH2   0  -0.413   -8.9150  -0.0741  -0.5908
 IXN  C42   C  CH2   0  -0.412  -10.3763  -0.4398  -0.8214
 IXN  C43   C  CH2   0  -0.411  -11.3157   0.1775   0.2071
 IXN  C44   C  CH2   0  -0.411  -12.7760  -0.2070   0.0028
 IXN  C45   C  CH2   0  -0.411  -13.7132   0.4407   1.0145
 IXN  C46   C  CH2   0  -0.411  -15.1736   0.0495   0.8246
 IXN  C4S   C  CR16  0  -0.229    8.2782  -3.1564   3.5534
 IXN  C5'   C  CH2   0  -0.198    5.7697   2.5082  -0.2431
 IXN  O5'   O  OC2   0  -0.562    6.3496   1.7942  -1.3502
 IXN  C5S   C  CR16  0  -0.265    9.0252  -1.9975   3.3391
 IXN  C6S   C  CR16  0  -0.279    8.7546  -1.2188   2.2372
 IXN  NHS   N  NC1   0  -0.868    8.0526   0.4574   0.0115
 IXN  C29   C  CH2   0  -0.406  -16.1093   0.7208   1.8222
 IXN  C30   C  CH2   0  -0.418  -17.5717   0.3345   1.6365
 IXN  C31   C  CH3   0  -0.663  -18.4963   1.0273   2.6280
 IXN  HN6   H  HNH2  0   0.411   -0.0851  -4.7318  -0.3313
 IXN  HN6A  H  HNH2  0   0.417    1.5356  -4.4596   0.1972
 IXN  H1'   H  HCH1  0   0.270    1.6026   1.9804  -0.6881
 IXN  H2'   H  HCH1  0   0.253    3.5670   1.7431   1.6320
 IXN  HO2'  H  HOH1  0   0.472    1.9192   2.8115   2.6464
 IXN  HO2S  H  HOH1  0   0.486    5.9800  -2.5642  -0.0270
 IXN  H3'   H  HCH1  0   0.264    4.2755   4.0133   1.2249
 IXN  HO3'  H  HOH1  0   0.453    2.0089   4.6374   0.6010
 IXN  H37   H  HCR5  0   0.311   -3.1620  -2.5161  -1.4183
 IXN  H38   H  HCH2  0   0.246   -5.8210  -0.4848  -3.3948
 IXN  H38A  H  HCH2  0   0.245   -5.7101  -1.9839  -2.4946
 IXN  H39   H  HCH2  0   0.221   -6.2252  -0.7218  -0.3767
 IXN  H39A  H  HCH2  0   0.222   -6.3824   0.7535  -1.3075
 IXN  H3S   H  HCR6  0   0.278    6.7123  -4.4326   2.8381
 IXN  H4'   H  HCH1  0   0.285    4.4815   3.6486  -1.5082
 IXN  H40   H  HCH2  0   0.212   -8.2516  -0.2963  -2.6250
 IXN  H40A  H  HCH2  0   0.211   -8.0954  -1.7517  -1.6634
 IXN  H41   H  HCH2  0   0.208   -8.6112  -0.4131   0.4057
 IXN  H41A  H  HCH2  0   0.208   -8.8101   1.0166  -0.5845
 IXN  H42   H  HCH2  0   0.207  -10.6782  -0.1200  -1.8249
 IXN  H42A  H  HCH2  0   0.206  -10.4835  -1.5301  -0.8054
 IXN  H43   H  HCH2  0   0.206  -10.9998  -0.1232   1.2123
 IXN  H43A  H  HCH2  0   0.206  -11.2199   1.2687   0.1740
 IXN  H44   H  HCH2  0   0.206  -13.0877   0.0734  -1.0096
 IXN  H44A  H  HCH2  0   0.206  -12.8758  -1.2967   0.0596
 IXN  H45   H  HCH2  0   0.206  -13.3948   0.1713   2.0278
 IXN  H45A  H  HCH2  0   0.206  -13.6184   1.5304   0.9477
 IXN  H46   H  HCH2  0   0.205  -15.4882   0.3044  -0.1936
 IXN  H46A  H  HCH2  0   0.206  -15.2724  -1.0385   0.9087
 IXN  H4S   H  HCR6  0   0.275    8.4808  -3.7770   4.4165
 IXN  H5'   H  HCH2  0   0.283    6.3617   3.3918   0.0024
 IXN  H5'A  H  HCH2  0   0.252    5.7392   1.8546   0.6334
 IXN  H5S   H  HCR6  0   0.270    9.8087  -1.7124   4.0265
 IXN  H6S   H  HCR6  0   0.260    9.3597  -0.3335   2.0912
 IXN  HNHS  H  HNC1  0   0.462    8.6638   0.8245   0.7291
 IXN  H371  H  HCH2  0   0.205  -15.7952   0.4685   2.8413
 IXN  H381  H  HCH2  0   0.205  -16.0092   1.8087   1.7360
 IXN  H391  H  HCH2  0   0.209  -17.8829   0.5766   0.6155
 IXN  H401  H  HCH2  0   0.210  -17.6751  -0.7507   1.7351
 IXN  H411  H  HCH3  0   0.226  -19.5389   0.7509   2.4673
 IXN  H421  H  HCH3  0   0.216  -18.2404   0.7650   3.6562
 IXN  H431  H  HCH3  0   0.215  -18.4252   2.1132   2.5393
 IXN  H8    H  HCR5  0   0.277    4.2611  -0.4499   0.6299

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
 IXN  S    NHS   single    1.669  0.020  1.669
 IXN  S    O1P   deloc     1.434  0.020  1.434
 IXN  N1   C6    aromatic  1.338  0.020  1.338
 IXN  C2   N1    aromatic  1.321  0.020  1.321
 IXN  C2   N3    aromatic  1.312  0.020  1.312
 IXN  N3   C4    aromatic  1.331  0.020  1.331
 IXN  C4   C5    aromatic  1.384  0.020  1.384
 IXN  C4   N9    aromatic  1.363  0.020  1.363
 IXN  C5   N7    aromatic  1.370  0.020  1.370
 IXN  C6   C5    aromatic  1.408  0.020  1.408
 IXN  C6   N6    single    1.328  0.020  1.328
 IXN  N7   C8    aromatic  1.297  0.020  1.297
 IXN  N9   C8    aromatic  1.372  0.020  1.372
 IXN  N9   C1'   single    1.439  0.020  1.439
 IXN  O9   C21   double    1.224  0.020  1.224
 IXN  C1'  C2'   single    1.527  0.020  1.527
 IXN  C1'  O4'   single    1.402  0.020  1.402
 IXN  C1S  C2S   aromatic  1.413  0.020  1.413
 IXN  C2'  C3'   single    1.532  0.020  1.532
 IXN  O2'  C2'   single    1.394  0.020  1.394
 IXN  C21  C1S   single    1.467  0.020  1.467
 IXN  C21  NHS   single    1.374  0.020  1.374
 IXN  O2P  S     deloc     1.440  0.020  1.440
 IXN  C2S  C3S   aromatic  1.398  0.020  1.398
 IXN  C2S  O2S   single    1.330  0.020  1.330
 IXN  C3'  O3'   single    1.401  0.020  1.401
 IXN  N33  C2    single    1.412  0.020  1.412
 IXN  N34  N33   aromatic  1.329  0.020  1.329
 IXN  N35  N34   aromatic  1.281  0.020  1.281
 IXN  N35  C36   aromatic  1.360  0.020  1.360
 IXN  C36  C37   aromatic  1.365  0.020  1.365
 IXN  C37  N33   aromatic  1.354  0.020  1.354
 IXN  C38  C36   single    1.488  0.020  1.488
 IXN  C39  C38   single    1.530  0.020  1.530
 IXN  C4'  C3'   single    1.526  0.020  1.526
 IXN  C4'  C5'   single    1.515  0.020  1.515
 IXN  O4'  C4'   single    1.425  0.020  1.425
 IXN  C40  C39   single    1.523  0.020  1.523
 IXN  C41  C40   single    1.523  0.020  1.523
 IXN  C42  C41   single    1.524  0.020  1.524
 IXN  C43  C42   single    1.524  0.020  1.524
 IXN  C44  C43   single    1.524  0.020  1.524
 IXN  C45  C44   single    1.524  0.020  1.524
 IXN  C46  C45   single    1.524  0.020  1.524
 IXN  C4S  C3S   aromatic  1.378  0.020  1.378
 IXN  O5'  S     single    1.581  0.020  1.581
 IXN  O5'  C5'   single    1.439  0.020  1.439
 IXN  C5S  C4S   aromatic  1.395  0.020  1.395
 IXN  C6S  C1S   aromatic  1.403  0.020  1.403
 IXN  C6S  C5S   aromatic  1.376  0.020  1.376
 IXN  C46  C29   single    1.524  0.020  1.524
 IXN  C29  C30   single    1.524  0.020  1.524
 IXN  C30  C31   single    1.522  0.020  1.522
 IXN  N6   HN6   single    0.860  0.020  1.020
 IXN  N6   HN6A  single    0.860  0.020  1.020
 IXN  C8   H8    single    0.930  0.020  1.080
 IXN  C1'  H1'   single    0.970  0.020  1.090
 IXN  C2'  H2'   single    0.970  0.020  1.090
 IXN  O2'  HO2'  single    0.850  0.020  0.980
 IXN  O2S  HO2S  single    0.850  0.020  0.980
 IXN  C3'  H3'   single    0.970  0.020  1.090
 IXN  O3'  HO3'  single    0.850  0.020  0.980
 IXN  C37  H37   single    0.930  0.020  1.080
 IXN  C38  H38   single    0.970  0.020  1.090
 IXN  C38  H38A  single    0.970  0.020  1.090
 IXN  C39  H39   single    0.970  0.020  1.090
 IXN  C39  H39A  single    0.970  0.020  1.090
 IXN  C3S  H3S   single    0.930  0.020  1.080
 IXN  C4'  H4'   single    0.970  0.020  1.090
 IXN  C40  H40   single    0.970  0.020  1.090
 IXN  C40  H40A  single    0.970  0.020  1.090
 IXN  C41  H41   single    0.970  0.020  1.090
 IXN  C41  H41A  single    0.970  0.020  1.090
 IXN  C42  H42   single    0.970  0.020  1.090
 IXN  C42  H42A  single    0.970  0.020  1.090
 IXN  C43  H43   single    0.970  0.020  1.090
 IXN  C43  H43A  single    0.970  0.020  1.090
 IXN  C44  H44   single    0.970  0.020  1.090
 IXN  C44  H44A  single    0.970  0.020  1.090
 IXN  C45  H45   single    0.970  0.020  1.090
 IXN  C45  H45A  single    0.970  0.020  1.090
 IXN  C46  H46   single    0.970  0.020  1.090
 IXN  C46  H46A  single    0.970  0.020  1.090
 IXN  C4S  H4S   single    0.930  0.020  1.080
 IXN  C5'  H5'   single    0.970  0.020  1.090
 IXN  C5'  H5'A  single    0.970  0.020  1.090
 IXN  C5S  H5S   single    0.930  0.020  1.080
 IXN  C6S  H6S   single    0.930  0.020  1.080
 IXN  NHS  HNHS  single    0.860  0.020  1.020
 IXN  C29  H371  single    0.970  0.020  1.090
 IXN  C29  H381  single    0.970  0.020  1.090
 IXN  C30  H391  single    0.970  0.020  1.090
 IXN  C30  H401  single    0.970  0.020  1.090
 IXN  C31  H411  single    0.970  0.020  1.090
 IXN  C31  H421  single    0.970  0.020  1.090
 IXN  C31  H431  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
 IXN  NHS   S    O5'   103.78  3.000
 IXN  O5'   S    O2P   110.67  3.000
 IXN  NHS   S    O2P   104.25  3.000
 IXN  O5'   S    O1P   104.75  3.000
 IXN  O2P   S    O1P   121.48  3.000
 IXN  NHS   S    O1P   110.67  3.000
 IXN  C6    N1   C2    118.76  3.000
 IXN  N33   C2   N3    116.35  3.000
 IXN  N33   C2   N1    113.92  3.000
 IXN  N3    C2   N1    129.72  3.000
 IXN  C4    N3   C2    110.95  3.000
 IXN  N9    C4   C5    105.26  3.000
 IXN  N9    C4   N3    128.07  3.000
 IXN  C5    C4   N3    126.67  3.000
 IXN  N7    C5   C6    132.92  3.000
 IXN  C6    C5   C4    116.22  3.000
 IXN  N7    C5   C4    110.86  3.000
 IXN  N6    C6   C5    123.03  3.000
 IXN  N6    C6   N1    119.30  3.000
 IXN  C5    C6   N1    117.67  3.000
 IXN  HN6A  N6   HN6   118.29  3.000
 IXN  HN6A  N6   C6    120.98  3.000
 IXN  HN6   N6   C6    120.54  3.000
 IXN  C8    N7   C5    104.36  3.000
 IXN  H8    C8   N9    121.63  3.000
 IXN  H8    C8   N7    124.93  3.000
 IXN  N9    C8   N7    113.44  3.000
 IXN  C1'   N9   C8    127.47  3.000
 IXN  C1'   N9   C4    126.41  3.000
 IXN  C8    N9   C4    106.07  3.000
 IXN  H1'   C1'  O4'   111.66  3.000
 IXN  H1'   C1'  C2'   110.17  3.000
 IXN  O4'   C1'  C2'   105.57  3.000
 IXN  H1'   C1'  N9    106.10  3.000
 IXN  O4'   C1'  N9    109.12  3.000
 IXN  C2'   C1'  N9    114.33  3.000
 IXN  C6S   C1S  C2S   118.82  3.000
 IXN  C6S   C1S  C21   122.96  3.000
 IXN  C2S   C1S  C21   118.22  3.000
 IXN  H2'   C2'  C3'   109.04  3.000
 IXN  H2'   C2'  O2'   111.64  3.000
 IXN  C3'   C2'  O2'   115.02  3.000
 IXN  H2'   C2'  C1'   109.80  3.000
 IXN  O2'   C2'  C1'   109.84  3.000
 IXN  C3'   C2'  C1'   100.95  3.000
 IXN  HO2'  O2'  C2'   109.04  3.000
 IXN  NHS   C21  C1S   117.75  3.000
 IXN  NHS   C21  O9    119.53  3.000
 IXN  C1S   C21  O9    122.70  3.000
 IXN  C3S   C2S  O2S   117.25  3.000
 IXN  O2S   C2S  C1S   123.48  3.000
 IXN  C3S   C2S  C1S   119.27  3.000
 IXN  HO2S  O2S  C2S   108.82  3.000
 IXN  H3'   C3'  C4'   112.03  3.000
 IXN  H3'   C3'  O3'   111.83  3.000
 IXN  C4'   C3'  O3'   108.39  3.000
 IXN  H3'   C3'  C2'   111.96  3.000
 IXN  C4'   C3'  C2'   101.10  3.000
 IXN  O3'   C3'  C2'   111.02  3.000
 IXN  HO3'  O3'  C3'   108.01  3.000
 IXN  C37   N33  N34   110.76  3.000
 IXN  C37   N33  C2    127.60  3.000
 IXN  N34   N33  C2    121.64  3.000
 IXN  N35   N34  N33   107.64  3.000
 IXN  C36   N35  N34   109.91  3.000
 IXN  C38   C36  C37   129.64  3.000
 IXN  C38   C36  N35   122.86  3.000
 IXN  C37   C36  N35   107.45  3.000
 IXN  H37   C37  C36   132.57  3.000
 IXN  H37   C37  N33   123.18  3.000
 IXN  C36   C37  N33   104.25  3.000
 IXN  H38A  C38  H38   106.56  3.000
 IXN  H38A  C38  C39   109.71  3.000
 IXN  H38   C38  C39   109.38  3.000
 IXN  H38A  C38  C36   109.00  3.000
 IXN  H38   C38  C36   109.61  3.000
 IXN  C39   C38  C36   112.40  3.000
 IXN  H39A  C39  H39   106.32  3.000
 IXN  H39A  C39  C40   109.67  3.000
 IXN  H39   C39  C40   109.49  3.000
 IXN  H39A  C39  C38   109.32  3.000
 IXN  H39   C39  C38   109.09  3.000
 IXN  C40   C39  C38   112.74  3.000
 IXN  H3S   C3S  C4S   120.69  3.000
 IXN  H3S   C3S  C2S   118.84  3.000
 IXN  C4S   C3S  C2S   120.47  3.000
 IXN  H4'   C4'  C5'   108.86  3.000
 IXN  H4'   C4'  O4'   108.97  3.000
 IXN  C5'   C4'  O4'   110.56  3.000
 IXN  H4'   C4'  C3'   110.75  3.000
 IXN  O4'   C4'  C3'   106.41  3.000
 IXN  C5'   C4'  C3'   111.26  3.000
 IXN  C4'   O4'  C1'   110.61  3.000
 IXN  H40A  C40  H40   106.14  3.000
 IXN  H40A  C40  C41   109.52  3.000
 IXN  H40   C40  C41   109.37  3.000
 IXN  H40A  C40  C39   109.25  3.000
 IXN  H40   C40  C39   109.56  3.000
 IXN  C41   C40  C39   112.78  3.000
 IXN  H41A  C41  H41   106.03  3.000
 IXN  H41A  C41  C42   109.36  3.000
 IXN  H41   C41  C42   109.23  3.000
 IXN  H41A  C41  C40   109.25  3.000
 IXN  H41   C41  C40   109.27  3.000
 IXN  C42   C41  C40   113.42  3.000
 IXN  H42A  C42  H42   106.07  3.000
 IXN  H42A  C42  C43   109.45  3.000
 IXN  H42   C42  C43   109.28  3.000
 IXN  H42A  C42  C41   109.29  3.000
 IXN  H42   C42  C41   109.44  3.000
 IXN  C43   C42  C41   113.07  3.000
 IXN  H43A  C43  H43   106.00  3.000
 IXN  H43A  C43  C44   109.33  3.000
 IXN  H43   C43  C44   109.27  3.000
 IXN  H43A  C43  C42   109.22  3.000
 IXN  H43   C43  C42   109.29  3.000
 IXN  C44   C43  C42   113.46  3.000
 IXN  H44A  C44  H44   106.05  3.000
 IXN  H44A  C44  C45   109.41  3.000
 IXN  H44   C44  C45   109.25  3.000
 IXN  H44A  C44  C43   109.34  3.000
 IXN  H44   C44  C43   109.39  3.000
 IXN  C45   C44  C43   113.15  3.000
 IXN  H45A  C45  H45   106.01  3.000
 IXN  H45A  C45  C46   109.31  3.000
 IXN  H45   C45  C46   109.31  3.000
 IXN  H45A  C45  C44   109.21  3.000
 IXN  H45   C45  C44   109.32  3.000
 IXN  C46   C45  C44   113.43  3.000
 IXN  H46A  C46  H46   106.05  3.000
 IXN  H46A  C46  C29   109.38  3.000
 IXN  H46   C46  C29   109.25  3.000
 IXN  H46A  C46  C45   109.37  3.000
 IXN  H46   C46  C45   109.34  3.000
 IXN  C29   C46  C45   113.20  3.000
 IXN  H4S   C4S  C5S   119.91  3.000
 IXN  H4S   C4S  C3S   119.27  3.000
 IXN  C5S   C4S  C3S   120.83  3.000
 IXN  H5'A  C5'  H5'   108.57  3.000
 IXN  H5'A  C5'  O5'   109.34  3.000
 IXN  H5'   C5'  O5'   110.86  3.000
 IXN  H5'A  C5'  C4'   112.12  3.000
 IXN  H5'   C5'  C4'   109.23  3.000
 IXN  O5'   C5'  C4'   106.73  3.000
 IXN  C5'   O5'  S     119.64  3.000
 IXN  H5S   C5S  C6S   120.18  3.000
 IXN  H5S   C5S  C4S   120.63  3.000
 IXN  C6S   C5S  C4S   119.19  3.000
 IXN  H6S   C6S  C5S   117.45  3.000
 IXN  H6S   C6S  C1S   121.13  3.000
 IXN  C5S   C6S  C1S   121.41  3.000
 IXN  HNHS  NHS  C21   121.84  3.000
 IXN  HNHS  NHS  S     114.58  3.000
 IXN  C21   NHS  S     123.57  3.000
 IXN  H381  C29  H371  105.99  3.000
 IXN  H381  C29  C30   109.25  3.000
 IXN  H371  C29  C30   109.27  3.000
 IXN  H381  C29  C46   109.25  3.000
 IXN  H371  C29  C46   109.36  3.000
 IXN  C30   C29  C46   113.45  3.000
 IXN  H401  C30  H391  106.05  3.000
 IXN  H401  C30  C31   109.58  3.000
 IXN  H391  C30  C31   109.52  3.000
 IXN  H401  C30  C29   109.33  3.000
 IXN  H391  C30  C29   109.30  3.000
 IXN  C31   C30  C29   112.83  3.000
 IXN  H431  C31  H421  107.47  3.000
 IXN  H431  C31  H411  107.60  3.000
 IXN  H421  C31  H411  107.58  3.000
 IXN  H431  C31  C30   111.11  3.000
 IXN  H421  C31  C30   111.21  3.000
 IXN  H411  C31  C30   111.67  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
 IXN  CONST_01  C4    C5   C6   N1      0.00   0.0  0
 IXN  CONST_02  N7    C5   C6   N1    180.00   0.0  0
 IXN  CONST_03  C4    N3   C2   N1      0.00   0.0  0
 IXN  CONST_04  N34   N33  C2   N1    180.00   0.0  0
 IXN  CONST_05  C37   N33  C2   N1      0.00   0.0  0
 IXN  CONST_06  C5    C6   N1   C2      0.00   0.0  0
 IXN  CONST_07  C5    C4   N3   C2      0.00   0.0  0
 IXN  CONST_08  N9    C4   N3   C2    180.00   0.0  0
 IXN  CONST_09  N35   N34  N33  C2    180.00   0.0  0
 IXN  CONST_10  C36   C37  N33  C2    180.00   0.0  0
 IXN  CONST_11  C6    N1   C2   N3      0.00   0.0  0
 IXN  CONST_12  N34   N33  C2   N3      0.00   0.0  0
 IXN  CONST_13  C37   N33  C2   N3    180.00   0.0  0
 IXN  CONST_14  N7    C5   C4   N3    180.00   0.0  0
 IXN  CONST_15  C6    C5   C4   N3      0.00   0.0  0
 IXN  CONST_16  C8    N9   C4   N3    180.00   0.0  0
 IXN  CONST_17  N33   C2   N3   C4    180.00   0.0  0
 IXN  CONST_18  C8    N7   C5   C4      0.00   0.0  0
 IXN  CONST_19  N7    C8   N9   C4      0.00   0.0  0
 IXN  CONST_20  C8    N9   C4   C5      0.00   0.0  0
 IXN  CONST_21  N9    C8   N7   C5      0.00   0.0  0
 IXN  CONST_22  N33   C2   N1   C6    180.00   0.0  0
 IXN  CONST_23  N9    C4   C5   C6    180.00   0.0  0
 IXN  CONST_24  C8    N7   C5   C6    180.00   0.0  0
 IXN  CONST_25  N9    C4   C5   N7      0.00   0.0  0
 IXN  CONST_26  C4S   C3S  C2S  C1S     0.00   0.0  0
 IXN  CONST_27  C4S   C5S  C6S  C1S     0.00   0.0  0
 IXN  CONST_28  C5S   C6S  C1S  C2S     0.00   0.0  0
 IXN  CONST_29  C5S   C4S  C3S  C2S     0.00   0.0  0
 IXN  CONST_30  C36   N35  N34  N33     0.00   0.0  0
 IXN  CONST_31  N35   C36  C37  N33     0.00   0.0  0
 IXN  CONST_32  C36   C37  N33  N34     0.00   0.0  0
 IXN  CONST_33  C37   C36  N35  N34     0.00   0.0  0
 IXN  CONST_34  C37   N33  N34  N35     0.00   0.0  0
 IXN  CONST_35  C6S   C1S  C2S  C3S     0.00   0.0  0
 IXN  CONST_36  C6S   C5S  C4S  C3S     0.00   0.0  0
 IXN  CONST_37  C1'   N9   C4   N3      0.00   0.0  0
 IXN  CONST_38  C1'   N9   C4   C5    180.00   0.0  0
 IXN  CONST_39  C1'   N9   C8   N7    180.00   0.0  0
 IXN  CONST_40  N6    C6   N1   C2    180.00   0.0  0
 IXN  CONST_41  N6    C6   C5   C4    180.00   0.0  0
 IXN  CONST_42  N7    C5   C6   N6      0.00   0.0  0
 IXN  CONST_43  C3S   C2S  C1S  C21   180.00   0.0  0
 IXN  CONST_44  C5S   C6S  C1S  C21   180.00   0.0  0
 IXN  CONST_45  C6S   C1S  C2S  O2S   180.00   0.0  0
 IXN  CONST_46  C4S   C3S  C2S  O2S   180.00   0.0  0
 IXN  CONST_47  C38   C36  C37  N33   180.00   0.0  0
 IXN  CONST_48  C38   C36  N35  N34   180.00   0.0  0
 IXN  CONST_49  H37   C37  N33  C2      0.00   0.0  0
 IXN  CONST_50  H8    C8   N9   C4    180.00   0.0  0
 IXN  CONST_51  H3S   C3S  C2S  C1S   180.00   0.0  0
 IXN  CONST_52  H5S   C5S  C6S  C1S   180.00   0.0  0
 IXN  CONST_53  H6S   C6S  C1S  C2S   180.00   0.0  0
 IXN  CONST_54  H4S   C4S  C3S  C2S   180.00   0.0  0
 IXN  CONST_55  HN6   N6   C6   N1      0.00   0.0  0
 IXN  CONST_56  HN6A  N6   C6   N1    180.00   0.0  0
 IXN  CONST_57  C1S   C21  NHS  S     180.00   0.0  0
 IXN  CONST_58  HNHS  NHS  C21  C1S     0.00   0.0  0
 IXN  CONST_59  O9    C21  NHS  S       0.00   0.0  0
 IXN  Var_01    C2S   C1S  C21  O9     -4.82  30.0  2
 IXN  Var_02    C39   C38  C36  N35   -71.68  30.0  2
 IXN  Var_03    C4'   C5'  O5'  S     168.64  30.0  3
 IXN  Var_04    C40   C39  C38  C36  -177.53  30.0  2
 IXN  Var_05    C21   NHS  S    O1P   -49.86  30.0  3
 IXN  Var_06    C41   C40  C39  C38  -179.00  30.0  1
 IXN  Var_07    C42   C41  C40  C39  -177.88  30.0  1
 IXN  Var_08    C43   C42  C41  C40  -178.80  30.0  1
 IXN  Var_09    C44   C43  C42  C41  -178.75  30.0  2
 IXN  Var_10    C45   C44  C43  C42  -178.61  30.0  1
 IXN  Var_11    C46   C45  C44  C43  -179.42  30.0  1
 IXN  Var_12    C29   C46  C45  C44  -178.90  30.0  1
 IXN  Var_13    C30   C29  C46  C45   179.94  30.0  3
 IXN  Var_14    C31   C30  C29  C46  -179.22  30.0  3
 IXN  Var_15    NHS   S    O5'  C5'    61.31  30.0  3
 IXN  Var_16    H411  C31  C30  C29   179.02  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
 IXN  chir_01  C1'  N9   C2'  O4'  negativ
 IXN  chir_02  C2'  O2'  C3'  C1'  positiv
 IXN  chir_03  C3'  O3'  C4'  C2'  positiv
 IXN  chir_04  C4'  O4'  C3'  C5'  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
 IXN  plan-1  C2    0.020
 IXN  plan-1  N33   0.020
 IXN  plan-1  N34   0.020
 IXN  plan-1  N35   0.020
 IXN  plan-1  C36   0.020
 IXN  plan-1  C37   0.020
 IXN  plan-1  C38   0.020
 IXN  plan-1  H37   0.020
 IXN  plan-2  C1S   0.020
 IXN  plan-2  C21   0.020
 IXN  plan-2  C2S   0.020
 IXN  plan-2  O2S   0.020
 IXN  plan-2  C3S   0.020
 IXN  plan-2  C4S   0.020
 IXN  plan-2  C5S   0.020
 IXN  plan-2  C6S   0.020
 IXN  plan-2  H3S   0.020
 IXN  plan-2  H4S   0.020
 IXN  plan-2  H5S   0.020
 IXN  plan-2  H6S   0.020
 IXN  plan-3  N1    0.020
 IXN  plan-3  C2    0.020
 IXN  plan-3  N3    0.020
 IXN  plan-3  C4    0.020
 IXN  plan-3  C5    0.020
 IXN  plan-3  C6    0.020
 IXN  plan-3  N6    0.020
 IXN  plan-3  N7    0.020
 IXN  plan-3  C8    0.020
 IXN  plan-3  N9    0.020
 IXN  plan-3  C1'   0.020
 IXN  plan-3  N33   0.020
 IXN  plan-3  H8    0.020
 IXN  plan-4  C6    0.020
 IXN  plan-4  N6    0.020
 IXN  plan-4  HN6   0.020
 IXN  plan-4  HN6A  0.020
 IXN  plan-5  S     0.020
 IXN  plan-5  O9    0.020
 IXN  plan-5  C1S   0.020
 IXN  plan-5  C21   0.020
 IXN  plan-5  NHS   0.020
 IXN  plan-5  HNHS  0.020

