# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Sep 27 06:53:20 2022
#   Inital geometry file: a 212 line input string
#   Ligand name: [[(2~{R},3~{S},5~{R})-5-[4-azanyl-5-[(~{E})-5-(10-oxidanyldecanoylamino)pent-1-enyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(cc(/C=C/CCCNC(=O)CCCCCCCCCO)c12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
#
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
 72J  72J  "7-(N-(10-hydroxydecanoyl)-aminopentenyl)-7-deaza-2'-dATP"  ligand  92  48  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_72J
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
 72J  O1G  O  O     0  -0.692  19.2799  -16.4671  -15.0234
 72J  PG   P  P     0   1.400  20.0900  -15.6254  -14.1317
 72J  O3G  O  OH1   0  -0.692  20.5330  -14.1981  -14.6579
 72J  O2G  O  OH1   0  -0.627  21.4637  -16.1580  -13.5935
 72J  O3B  O  O2    0  -0.732  19.2611  -15.2101  -12.7615
 72J  PB   P  P     0   1.347  18.3175  -16.0965  -11.8288
 72J  O1B  O  OH1   0  -0.562  17.3634  -14.9637  -11.2908
 72J  O2B  O  O     0  -0.683  17.7473  -17.3225  -12.3983
 72J  O3A  O  O2    0  -0.753  19.2655  -16.3777  -10.5390
 72J  PA   P  P     0   1.437  20.3800  -17.5340  -10.3700
 72J  O2A  O  OH1   0  -0.676  21.1305  -16.8913   -9.1454
 72J  O1A  O  O     0  -0.647  21.1374  -17.7967  -11.6208
 72J  O5'  O  O2    0  -0.543  19.6453  -18.7966   -9.7867
 72J  C5'  C  CH2   0  -0.240  19.2150  -19.9065  -10.5990
 72J  C4'  C  CH1   0   0.034  17.9879  -20.5181   -9.9679
 72J  C3'  C  CH1   0  -0.019  16.7625  -19.5965   -9.9118
 72J  O3'  O  OH1   0  -0.617  15.9408  -19.8603  -11.0157
 72J  C2'  C  CH2   0  -0.529  16.1566  -19.9526   -8.5541
 72J  O4'  O  O2    0  -0.488  18.2662  -20.9237   -8.6405
 72J  C1'  C  CH1   0   0.200  17.3710  -20.3360   -7.7279
 72J  N9   N  NR5   0  -0.595  18.0010  -19.2178   -7.0508
 72J  C4   C  CR56  0   0.531  18.9728  -19.3819   -6.1134
 72J  N3   N  N     0  -0.464  19.4108  -20.5545   -5.6523
 72J  C2   C  CR16  0   0.038  20.3540  -20.4225   -4.7427
 72J  N1   N  N     0  -0.477  20.8978  -19.2984   -4.2834
 72J  C6   C  CR6   0   0.364  20.4570  -18.1303   -4.7583
 72J  N6   N  NH2   0  -0.803  21.0219  -17.0108   -4.2706
 72J  C5   C  CR56  0  -0.073  19.4213  -18.1205   -5.7145
 72J  C8   C  CR15  0  -0.049  17.8256  -17.8671   -7.2549
 72J  C7   C  CR5   0   0.022  18.6703  -17.1469   -6.4573
 72J  C31  C  C1    0  -0.311  18.7673  -15.6935   -6.3725
 72J  C32  C  C1    0  -0.207  18.5672  -14.8535   -7.3898
 72J  C33  C  CH2   0  -0.459  18.6463  -13.3617   -7.3278
 72J  C34  C  CH2   0  -0.472  18.9692  -12.7804   -5.9618
 72J  C35  C  CH2   0  -0.235  19.0576  -11.2639   -5.9993
 72J  N36  N  NH1   0  -0.623  19.3000  -10.7517   -4.6676
 72J  C37  C  C     0   0.574  19.5538   -9.4617   -4.4072
 72J  O38  O  O     0  -0.543  19.6331   -8.6185   -5.2937
 72J  C39  C  CH2   0  -0.572  19.7222   -9.0770   -2.9492
 72J  C40  C  CH2   0  -0.457  19.7293  -10.1956   -1.9141
 72J  C41  C  CH2   0  -0.434  19.9513   -9.7001   -0.4875
 72J  C42  C  CH2   0  -0.405  18.8525   -8.7765    0.0253
 72J  C43  C  CH2   0  -0.448  18.9692   -8.4784    1.5143
 72J  C44  C  CH2   0  -0.412  17.8922   -7.5171    2.0033
 72J  C45  C  CH2   0  -0.374  17.8487   -7.3307    3.5168
 72J  C46  C  CH2   0  -0.473  19.1182   -6.7188    4.0993
 72J  C47  C  CH2   0  -0.153  19.0600   -6.4979    5.5978
 72J  O48  O  OH1   0  -0.617  18.0477   -5.5594    5.8975
 72J  H3   H  HOH1  0   0.503  19.9470  -13.8215  -15.3295
 72J  H4   H  HOH1  0   0.505  21.4130  -16.8349  -12.8579
 72J  H43  H  HOH1  0   0.562  16.5694  -15.2750  -10.8307
 72J  H44  H  HOH1  0   0.505  21.8683  -17.4025   -8.7812
 72J  H6   H  HCH2  0   0.271  18.9745  -19.5899  -11.6151
 72J  H5   H  HCH2  0   0.279  20.0310  -20.6285  -10.6471
 72J  H7   H  HCH1  0   0.285  17.7319  -21.4016  -10.5666
 72J  H8   H  HCH1  0   0.216  17.0763  -18.5475   -9.9134
 72J  H9   H  HOH1  0   0.465  15.3736  -19.0987  -11.1652
 72J  H11  H  HCH2  0   0.262  15.5444  -19.1655   -8.1154
 72J  H10  H  HCH2  0   0.274  15.5271  -20.8383   -8.6637
 72J  H12  H  HCH1  0   0.237  17.1406  -21.0767   -6.9628
 72J  H13  H  HCR6  0   0.245  20.7467  -21.3408   -4.3180
 72J  H15  H  HNH2  0   0.397  21.8520  -17.1101   -3.7099
 72J  H14  H  HNH2  0   0.399  20.9183  -16.1358   -4.7540
 72J  H16  H  HCR5  0   0.288  17.0780  -17.4910   -7.9338
 72J  H1   H  H     0   0.224  19.0132  -15.2893   -5.3952
 72J  H2   H  H     0   0.204  18.3328  -15.2605   -8.3685
 72J  H17  H  HCH2  0   0.244  19.3939  -13.0278   -8.0567
 72J  H18  H  HCH2  0   0.199  17.6983  -12.9468   -7.6893
 72J  H19  H  HCH2  0   0.219  18.1985  -13.0816   -5.2451
 72J  H20  H  HCH2  0   0.237  19.9170  -13.1855   -5.5948
 72J  H22  H  HCH2  0   0.250  19.8632  -10.9535   -6.6692
 72J  H21  H  HCH2  0   0.206  18.1299  -10.8465   -6.4044
 72J  H23  H  HNH1  0   0.340  19.2105  -11.3988   -3.9021
 72J  H25  H  HCH2  0   0.269  20.6508   -8.5027   -2.8797
 72J  H24  H  HCH2  0   0.297  18.9209   -8.3644   -2.7342
 72J  H27  H  HCH2  0   0.261  18.7789  -10.7399   -1.9424
 72J  H26  H  HCH2  0   0.217  20.5129  -10.9184   -2.1597
 72J  H28  H  HCH2  0   0.216  20.0186  -10.5719    0.1702
 72J  H29  H  HCH2  0   0.206  20.9194   -9.1932   -0.4205
 72J  H31  H  HCH2  0   0.189  18.8658   -7.8332   -0.5299
 72J  H30  H  HCH2  0   0.249  17.8754   -9.2310   -0.1746
 72J  H32  H  HCH2  0   0.244  18.9048   -9.4165    2.0774
 72J  H33  H  HCH2  0   0.208  19.9627   -8.0686    1.7219
 72J  H35  H  HCH2  0   0.244  18.0346   -6.5426    1.5231
 72J  H34  H  HCH2  0   0.229  16.9158   -7.8803    1.6670
 72J  H36  H  HCH2  0   0.179  16.9929   -6.6997    3.7679
 72J  H37  H  HCH2  0   0.149  17.6643   -8.2994    3.9953
 72J  H39  H  HCH2  0   0.218  19.9734   -7.3704    3.9022
 72J  H38  H  HCH2  0   0.198  19.3378   -5.7701    3.5970
 72J  H40  H  HCH2  0   0.215  18.8712   -7.4609    6.0922
 72J  H41  H  HCH2  0   0.154  20.0401   -6.1486    5.9483
 72J  H42  H  HOH1  0   0.455  17.9809   -5.4836    6.8532

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
 72J  O1G  PG   double    1.470  0.020  1.470
 72J  O2G  PG   single    1.568  0.020  1.568
 72J  PG   O3G  single    1.584  0.020  1.584
 72J  PG   O3B  single    1.654  0.020  1.654
 72J  O2B  PB   double    1.467  0.020  1.467
 72J  O1A  PA   double    1.486  0.020  1.486
 72J  O3B  PB   single    1.596  0.020  1.596
 72J  PB   O1B  single    1.576  0.020  1.576
 72J  PB   O3A  single    1.625  0.020  1.625
 72J  C5'  O5'  single    1.441  0.020  1.441
 72J  C5'  C4'  single    1.509  0.020  1.509
 72J  PA   O3A  single    1.615  0.020  1.615
 72J  PA   O5'  single    1.573  0.020  1.573
 72J  PA   O2A  single    1.573  0.020  1.573
 72J  O3'  C3'  single    1.401  0.020  1.401
 72J  C4'  C3'  single    1.534  0.020  1.534
 72J  C4'  O4'  single    1.416  0.020  1.416
 72J  C3'  C2'  single    1.529  0.020  1.529
 72J  O4'  C1'  single    1.407  0.020  1.407
 72J  C2'  C1'  single    1.518  0.020  1.518
 72J  C1'  N9   single    1.451  0.020  1.451
 72J  C8   N9   aromatic  1.377  0.020  1.377
 72J  C8   C7   aromatic  1.367  0.020  1.367
 72J  N9   C4   aromatic  1.360  0.020  1.360
 72J  C32  C33  single    1.495  0.020  1.495
 72J  C32  C31  double    1.334  0.020  1.334
 72J  C33  C34  single    1.519  0.020  1.519
 72J  C7   C31  single    1.459  0.020  1.459
 72J  C7   C5   aromatic  1.437  0.020  1.437
 72J  C4   N3   aromatic  1.334  0.020  1.334
 72J  C4   C5   aromatic  1.397  0.020  1.397
 72J  N3   C2   aromatic  1.317  0.020  1.317
 72J  C5   C6   aromatic  1.410  0.020  1.410
 72J  C34  C35  single    1.520  0.020  1.520
 72J  C35  N36  single    1.447  0.020  1.447
 72J  C2   N1   aromatic  1.331  0.020  1.331
 72J  O38  C37  double    1.226  0.020  1.226
 72J  C6   N1   aromatic  1.336  0.020  1.336
 72J  C6   N6   single    1.345  0.020  1.345
 72J  N36  C37  single    1.340  0.020  1.340
 72J  C37  C39  single    1.517  0.020  1.517
 72J  C39  C40  single    1.524  0.020  1.524
 72J  C40  C41  single    1.526  0.020  1.526
 72J  C42  C41  single    1.524  0.020  1.524
 72J  C42  C43  single    1.523  0.020  1.523
 72J  C44  C43  single    1.524  0.020  1.524
 72J  C44  C45  single    1.526  0.020  1.526
 72J  C45  C46  single    1.525  0.020  1.525
 72J  C46  C47  single    1.516  0.020  1.516
 72J  O48  C47  single    1.413  0.020  1.413
 72J  O3G  H3   single    0.850  0.020  0.980
 72J  O2G  H4   single    0.850  0.020  0.980
 72J  O1B  H43  single    0.850  0.020  0.980
 72J  O2A  H44  single    0.850  0.020  0.980
 72J  C5'  H6   single    0.970  0.020  1.090
 72J  C5'  H5   single    0.970  0.020  1.090
 72J  C4'  H7   single    0.970  0.020  1.090
 72J  C3'  H8   single    0.970  0.020  1.090
 72J  O3'  H9   single    0.850  0.020  0.980
 72J  C2'  H11  single    0.970  0.020  1.090
 72J  C2'  H10  single    0.970  0.020  1.090
 72J  C1'  H12  single    0.970  0.020  1.090
 72J  C2   H13  single    0.930  0.020  1.080
 72J  N6   H15  single    0.890  0.020  1.040
 72J  N6   H14  single    0.890  0.020  1.040
 72J  C8   H16  single    0.930  0.020  1.080
 72J  C31  H1   single    0.930  0.020  1.080
 72J  C32  H2   single    0.930  0.020  1.080
 72J  C33  H17  single    0.970  0.020  1.090
 72J  C33  H18  single    0.970  0.020  1.090
 72J  C34  H19  single    0.970  0.020  1.090
 72J  C34  H20  single    0.970  0.020  1.090
 72J  C35  H22  single    0.970  0.020  1.090
 72J  C35  H21  single    0.970  0.020  1.090
 72J  N36  H23  single    0.860  0.020  1.020
 72J  C39  H25  single    0.970  0.020  1.090
 72J  C39  H24  single    0.970  0.020  1.090
 72J  C40  H27  single    0.970  0.020  1.090
 72J  C40  H26  single    0.970  0.020  1.090
 72J  C41  H28  single    0.970  0.020  1.090
 72J  C41  H29  single    0.970  0.020  1.090
 72J  C42  H31  single    0.970  0.020  1.090
 72J  C42  H30  single    0.970  0.020  1.090
 72J  C43  H32  single    0.970  0.020  1.090
 72J  C43  H33  single    0.970  0.020  1.090
 72J  C44  H35  single    0.970  0.020  1.090
 72J  C44  H34  single    0.970  0.020  1.090
 72J  C45  H36  single    0.970  0.020  1.090
 72J  C45  H37  single    0.970  0.020  1.090
 72J  C46  H39  single    0.970  0.020  1.090
 72J  C46  H38  single    0.970  0.020  1.090
 72J  C47  H40  single    0.970  0.020  1.090
 72J  C47  H41  single    0.970  0.020  1.090
 72J  O48  H42  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
 72J  O3B  PG   O2G  103.88  3.000
 72J  O3B  PG   O3G  100.90  3.000
 72J  O2G  PG   O3G  100.08  3.000
 72J  O3B  PG   O1G  111.72  3.000
 72J  O3G  PG   O1G  117.94  3.000
 72J  O2G  PG   O1G  119.76  3.000
 72J  H3   O3G  PG   114.32  3.000
 72J  H4   O2G  PG   115.94  3.000
 72J  PB   O3B  PG   129.86  3.000
 72J  O3A  PB   O2B  112.97  3.000
 72J  O3A  PB   O1B  101.92  3.000
 72J  O2B  PB   O1B  119.86  3.000
 72J  O3A  PB   O3B  102.42  3.000
 72J  O1B  PB   O3B   99.11  3.000
 72J  O2B  PB   O3B  117.85  3.000
 72J  H43  O1B  PB   115.30  3.000
 72J  PA   O3A  PB   127.56  3.000
 72J  O5'  PA   O1A  114.10  3.000
 72J  O5'  PA   O2A  105.19  3.000
 72J  O1A  PA   O2A  118.97  3.000
 72J  O2A  PA   O3A   96.79  3.000
 72J  O5'  PA   O3A  106.93  3.000
 72J  O1A  PA   O3A  112.98  3.000
 72J  H44  O2A  PA   116.13  3.000
 72J  C5'  O5'  PA   123.28  3.000
 72J  H5   C5'  H6   108.42  3.000
 72J  H5   C5'  C4'  111.01  3.000
 72J  H6   C5'  C4'  109.13  3.000
 72J  H5   C5'  O5'  108.14  3.000
 72J  H6   C5'  O5'  111.54  3.000
 72J  C4'  C5'  O5'  108.61  3.000
 72J  H7   C4'  O4'  109.07  3.000
 72J  H7   C4'  C3'  108.49  3.000
 72J  O4'  C4'  C3'  107.15  3.000
 72J  H7   C4'  C5'  106.72  3.000
 72J  O4'  C4'  C5'  110.39  3.000
 72J  C3'  C4'  C5'  114.92  3.000
 72J  H8   C3'  C2'  109.76  3.000
 72J  H8   C3'  O3'  110.32  3.000
 72J  C2'  C3'  O3'  115.05  3.000
 72J  H8   C3'  C4'  110.27  3.000
 72J  C2'  C3'  C4'  102.07  3.000
 72J  O3'  C3'  C4'  109.06  3.000
 72J  H9   O3'  C3'  108.63  3.000
 72J  H10  C2'  H11  107.60  3.000
 72J  H10  C2'  C1'  108.11  3.000
 72J  H11  C2'  C1'  114.39  3.000
 72J  H10  C2'  C3'  109.16  3.000
 72J  H11  C2'  C3'  114.33  3.000
 72J  C1'  C2'  C3'  103.01  3.000
 72J  C1'  O4'  C4'  111.31  3.000
 72J  H12  C1'  N9   106.74  3.000
 72J  H12  C1'  O4'  107.82  3.000
 72J  N9   C1'  O4'  110.38  3.000
 72J  H12  C1'  C2'  112.63  3.000
 72J  N9   C1'  C2'  113.99  3.000
 72J  O4'  C1'  C2'  105.16  3.000
 72J  C8   N9   C4   108.15  3.000
 72J  C4   N9   C1'  122.60  3.000
 72J  C8   N9   C1'  129.15  3.000
 72J  C5   C4   N3   126.13  3.000
 72J  C5   C4   N9   108.50  3.000
 72J  N3   C4   N9   125.38  3.000
 72J  C2   N3   C4   112.70  3.000
 72J  H13  C2   N1   115.59  3.000
 72J  H13  C2   N3   116.40  3.000
 72J  N1   C2   N3   128.01  3.000
 72J  C6   N1   C2   118.76  3.000
 72J  C5   C6   N6   123.27  3.000
 72J  N6   C6   N1   117.40  3.000
 72J  C5   C6   N1   119.32  3.000
 72J  H14  N6   H15  116.03  3.000
 72J  H14  N6   C6   120.45  3.000
 72J  H15  N6   C6   117.77  3.000
 72J  C7   C5   C6   137.70  3.000
 72J  C6   C5   C4   115.04  3.000
 72J  C7   C5   C4   107.25  3.000
 72J  H16  C8   C7   127.77  3.000
 72J  H16  C8   N9   121.60  3.000
 72J  C7   C8   N9   110.58  3.000
 72J  C31  C7   C8   126.86  3.000
 72J  C31  C7   C5   127.61  3.000
 72J  C8   C7   C5   105.53  3.000
 72J  H1   C31  C32  119.06  3.000
 72J  H1   C31  C7   115.99  3.000
 72J  C32  C31  C7   124.95  3.000
 72J  H2   C32  C33  115.02  3.000
 72J  H2   C32  C31  118.93  3.000
 72J  C33  C32  C31  126.06  3.000
 72J  H18  C33  H17  104.79  3.000
 72J  H18  C33  C34  109.60  3.000
 72J  H17  C33  C34  109.66  3.000
 72J  H18  C33  C32  108.56  3.000
 72J  H17  C33  C32  108.20  3.000
 72J  C34  C33  C32  115.48  3.000
 72J  H20  C34  H19  106.76  3.000
 72J  H20  C34  C35  109.11  3.000
 72J  H19  C34  C35  109.37  3.000
 72J  H20  C34  C33  110.12  3.000
 72J  H19  C34  C33  109.50  3.000
 72J  C35  C34  C33  111.84  3.000
 72J  H21  C35  H22  106.83  3.000
 72J  H21  C35  N36  110.34  3.000
 72J  H22  C35  N36  109.88  3.000
 72J  H21  C35  C34  109.89  3.000
 72J  H22  C35  C34  109.97  3.000
 72J  N36  C35  C34  109.89  3.000
 72J  H23  N36  C37  119.20  3.000
 72J  H23  N36  C35  117.22  3.000
 72J  C37  N36  C35  123.45  3.000
 72J  C39  C37  O38  120.88  3.000
 72J  C39  C37  N36  116.86  3.000
 72J  O38  C37  N36  122.25  3.000
 72J  H24  C39  H25  105.51  3.000
 72J  H24  C39  C40  110.37  3.000
 72J  H25  C39  C40  109.77  3.000
 72J  H24  C39  C37  105.83  3.000
 72J  H25  C39  C37  106.76  3.000
 72J  C40  C39  C37  117.84  3.000
 72J  H26  C40  H27  106.71  3.000
 72J  H26  C40  C41  108.66  3.000
 72J  H27  C40  C41  108.15  3.000
 72J  H26  C40  C39  109.62  3.000
 72J  H27  C40  C39  110.07  3.000
 72J  C41  C40  C39  113.40  3.000
 72J  H29  C41  H28  106.12  3.000
 72J  H29  C41  C42  109.65  3.000
 72J  H28  C41  C42  108.96  3.000
 72J  H29  C41  C40  109.64  3.000
 72J  H28  C41  C40  108.19  3.000
 72J  C42  C41  C40  113.97  3.000
 72J  H30  C42  H31  106.00  3.000
 72J  H30  C42  C43  109.14  3.000
 72J  H31  C42  C43  109.04  3.000
 72J  H30  C42  C41  109.27  3.000
 72J  H31  C42  C41  110.05  3.000
 72J  C43  C42  C41  113.10  3.000
 72J  H33  C43  H32  106.05  3.000
 72J  H33  C43  C44  110.14  3.000
 72J  H32  C43  C44  109.48  3.000
 72J  H33  C43  C42  109.16  3.000
 72J  H32  C43  C42  109.28  3.000
 72J  C44  C43  C42  112.52  3.000
 72J  H34  C44  H35  106.05  3.000
 72J  H34  C44  C45  108.65  3.000
 72J  H35  C44  C45  109.26  3.000
 72J  H34  C44  C43  108.81  3.000
 72J  H35  C44  C43  109.18  3.000
 72J  C45  C44  C43  114.55  3.000
 72J  H37  C45  H36  106.16  3.000
 72J  H37  C45  C46  109.14  3.000
 72J  H36  C45  C46  109.42  3.000
 72J  H37  C45  C44  109.27  3.000
 72J  H36  C45  C44  108.72  3.000
 72J  C46  C45  C44  113.85  3.000
 72J  H38  C46  H39  106.06  3.000
 72J  H38  C46  C47  109.56  3.000
 72J  H39  C46  C47  107.17  3.000
 72J  H38  C46  C45  109.83  3.000
 72J  H39  C46  C45  110.07  3.000
 72J  C47  C46  C45  113.84  3.000
 72J  H41  C47  H40  106.78  3.000
 72J  H41  C47  O48  111.14  3.000
 72J  H40  C47  O48  111.33  3.000
 72J  H41  C47  C46  109.13  3.000
 72J  H40  C47  C46  108.88  3.000
 72J  O48  C47  C46  109.52  3.000
 72J  H42  O48  C47  108.25  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
 72J  CONST_01  C5   C7   C8   N9      0.00   0.0  0
 72J  CONST_02  C2   N3   C4   N9    180.00   0.0  0
 72J  CONST_03  C7   C5   C4   N9      0.00   0.0  0
 72J  CONST_04  C6   C5   C4   N9    180.00   0.0  0
 72J  CONST_05  C7   C8   N9   C4      0.00   0.0  0
 72J  CONST_06  N1   C2   N3   C4      0.00   0.0  0
 72J  CONST_07  C8   C7   C5   C4      0.00   0.0  0
 72J  CONST_08  N1   C6   C5   C4      0.00   0.0  0
 72J  CONST_09  C8   N9   C4   N3    180.00   0.0  0
 72J  CONST_10  C7   C5   C4   N3    180.00   0.0  0
 72J  CONST_11  C6   C5   C4   N3      0.00   0.0  0
 72J  CONST_12  C6   N1   C2   N3      0.00   0.0  0
 72J  CONST_13  C5   C4   N3   C2      0.00   0.0  0
 72J  CONST_14  C5   C6   N1   C2      0.00   0.0  0
 72J  CONST_15  C7   C5   C6   N1    180.00   0.0  0
 72J  CONST_16  C8   C7   C5   C6    180.00   0.0  0
 72J  CONST_17  C8   N9   C4   C5      0.00   0.0  0
 72J  CONST_18  C7   C8   N9   C1'   180.00   0.0  0
 72J  CONST_19  N3   C4   N9   C1'     0.00   0.0  0
 72J  CONST_20  C5   C4   N9   C1'   180.00   0.0  0
 72J  CONST_21  C31  C7   C8   N9    180.00   0.0  0
 72J  CONST_22  C31  C7   C5   C4    180.00   0.0  0
 72J  CONST_23  N6   C6   C5   C4    180.00   0.0  0
 72J  CONST_24  N6   C6   N1   C2    180.00   0.0  0
 72J  CONST_25  C31  C7   C5   C6      0.00   0.0  0
 72J  CONST_26  C7   C5   C6   N6      0.00   0.0  0
 72J  CONST_27  H16  C8   N9   C1'     0.00   0.0  0
 72J  CONST_28  H16  C8   N9   C4    180.00   0.0  0
 72J  CONST_29  H13  C2   N3   C4    180.00   0.0  0
 72J  CONST_30  H13  C2   N1   C6    180.00   0.0  0
 72J  CONST_31  H16  C8   C7   C5    180.00   0.0  0
 72J  CONST_32  H15  N6   C6   N1      0.00   0.0  0
 72J  CONST_34  H15  N6   C6   C5    180.00   0.0  0
 72J  CONST_36  O38  C37  N36  C35     0.00   0.0  0
 72J  CONST_37  C39  C37  N36  C35   180.00   0.0  0
 72J  CONST_38  H23  N36  C37  O38   180.00   0.0  0
 72J  CONST_39  H23  N36  C37  C39     0.00   0.0  0
 72J  Var_01    C32  C31  C7   C5    147.83  30.0  2
 72J  Var_02    C32  C31  C7   C8    -33.11  30.0  2
 72J  Var_03    H1   C31  C7   C5    -32.74  30.0  2
 72J  Var_04    H1   C31  C7   C8    146.32  30.0  2
 72J  Var_05    C33  C32  C31  C7    179.33   0.0  2
 72J  Var_06    C4'  C5'  O5'  PA   -149.82  30.0  2
 72J  Var_07    H2   C32  C31  C7     -1.29   0.0  2
 72J  Var_08    PB   O3B  PG   O1G    42.39  30.0  3
 72J  Var_09    O2B  PB   O3B  PG    -20.44  30.0  3
 72J  Var_10    O1B  PB   O3B  PG   -151.36  30.0  3
 72J  Var_11    O3A  PB   O3B  PG    104.19  30.0  3
 72J  Var_12    PB   O3B  PG   O3G   168.56  30.0  3
 72J  Var_13    PB   O3B  PG   O2G   -88.07  30.0  3
 72J  Var_14    PA   O3A  PB   O3B   -84.05  30.0  3
 72J  Var_15    O1A  PA   O3A  PB     37.62  30.0  1
 72J  Var_16    O5'  PA   O3A  PB    -88.73  30.0  1
 72J  Var_17    O2A  PA   O3A  PB    163.09  30.0  1
 72J  Var_18    PA   O3A  PB   O1B   173.70  30.0  3
 72J  Var_19    PA   O3A  PB   O2B    43.75  30.0  3
 72J  Var_20    C5'  O5'  PA   O3A    99.11  30.0  3
 72J  Var_21    C5'  O5'  PA   O2A  -158.73  30.0  3
 72J  Var_22    C5'  O5'  PA   O1A   -26.57  30.0  3
 72J  Var_23    C34  C33  C32  C31    -0.80  30.0  3
 72J  Var_24    C35  C34  C33  C32   178.81  30.0  3
 72J  Var_25    N36  C35  C34  C33   177.17  30.0  3
 72J  Var_26    C37  N36  C35  C34   173.30  30.0  3
 72J  Var_27    C40  C39  C37  N36     5.95  30.0  3
 72J  Var_28    C41  C40  C39  C37   178.07  30.0  3
 72J  Var_29    C40  C39  C37  O38  -174.88  30.0  3
 72J  Var_30    C42  C41  C40  C39    62.98  30.0  3
 72J  Var_31    C43  C42  C41  C40   170.52  30.0  2
 72J  Var_32    C44  C43  C42  C41   178.08  30.0  3
 72J  Var_33    C45  C44  C43  C42   172.23  30.0  1
 72J  Var_34    C46  C45  C44  C43    62.78  30.0  3
 72J  Var_35    C47  C46  C45  C44   178.39  30.0  3
 72J  Var_36    O48  C47  C46  C45   -63.56  30.0  3
 72J  Var_37    H1   C31  C32  C33    -0.08   0.0  2
 72J  Var_38    H6   C5'  O5'  PA    -29.50  30.0  2
 72J  Var_39    H5   C5'  O5'  PA     89.63  30.0  2
 72J  Var_40    H17  C33  C32  C31   122.49  30.0  3
 72J  Var_41    H18  C33  C32  C31  -124.31  30.0  3
 72J  Var_42    H19  C34  C33  C32   -59.79  30.0  3
 72J  Var_43    H20  C34  C33  C32    57.32  30.0  3
 72J  Var_44    H22  C35  C34  C33   -61.75  30.0  3
 72J  Var_45    H21  C35  C34  C33    55.57  30.0  3
 72J  Var_46    H2   C32  C33  C34   179.80  30.0  2
 72J  Var_47    H23  N36  C35  C34   -10.82  30.0  3
 72J  Var_48    H17  C33  C34  C35    56.29  30.0  1
 72J  Var_49    H18  C33  C34  C35   -58.23  30.0  1
 72J  Var_50    H19  C34  C35  N36    55.70  30.0  1
 72J  Var_51    H20  C34  C35  N36   -60.75  30.0  1
 72J  Var_52    H25  C39  C37  N36   129.90  30.0  3
 72J  Var_53    H24  C39  C37  N36  -118.03  30.0  3
 72J  Var_54    H22  C35  N36  C37    52.17  30.0  1
 72J  Var_55    H21  C35  N36  C37   -65.36  30.0  1
 72J  Var_56    H27  C40  C39  C37   -60.64  30.0  3
 72J  Var_57    H26  C40  C39  C37    56.44  30.0  3
 72J  Var_58    H25  C39  C37  O38   -50.92  30.0  3
 72J  Var_59    H24  C39  C37  O38    61.14  30.0  3
 72J  Var_60    H28  C41  C40  C39  -175.66  30.0  3
 72J  Var_61    H29  C41  C40  C39   -60.35  30.0  3
 72J  Var_62    H31  C42  C41  C40   -67.26  30.0  2
 72J  Var_63    H30  C42  C41  C40    48.74  30.0  2
 72J  Var_64    H25  C39  C40  C41    55.63  30.0  1
 72J  Var_65    H24  C39  C40  C41   -60.25  30.0  1
 72J  Var_66    H32  C43  C42  C41   -60.09  30.0  3
 72J  Var_67    H33  C43  C42  C41    55.48  30.0  3
 72J  Var_68    H27  C40  C41  C42   -59.38  30.0  2
 72J  Var_69    H26  C40  C41  C42  -174.85  30.0  2
 72J  Var_70    H35  C44  C43  C42   -64.89  30.0  1
 72J  Var_71    H34  C44  C43  C42    50.42  30.0  1
 72J  Var_72    H28  C41  C42  C43    49.59  30.0  3
 72J  Var_73    H29  C41  C42  C43   -66.16  30.0  3
 72J  Var_74    H36  C45  C44  C43  -174.97  30.0  3
 72J  Var_75    H37  C45  C44  C43   -59.52  30.0  3
 72J  Var_76    H31  C42  C43  C44    55.30  30.0  2
 72J  Var_77    H30  C42  C43  C44   -60.07  30.0  2
 72J  Var_78    H39  C46  C45  C44   -61.28  30.0  3
 72J  Var_79    H38  C46  C45  C44    55.13  30.0  3
 72J  Var_80    H32  C43  C44  C45    50.51  30.0  3
 72J  Var_81    H33  C43  C44  C45   -65.73  30.0  3
 72J  Var_82    H40  C47  C46  C45    58.38  30.0  3
 72J  Var_83    H41  C47  C46  C45   174.58  30.0  3
 72J  Var_84    H35  C44  C45  C46   -60.05  30.0  1
 72J  Var_85    H34  C44  C45  C46  -175.33  30.0  1
 72J  Var_86    H36  C45  C46  C47    56.52  30.0  1
 72J  Var_87    H37  C45  C46  C47   -59.25  30.0  1
 72J  Var_88    H39  C46  C47  O48   174.49  30.0  1
 72J  Var_89    H38  C46  C47  O48    59.85  30.0  1
 72J  Var_90    H2   C32  C31  H1    179.30   0.0  2

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
 72J  chir_03  C4'  C5'  C3'  O4'  positiv
 72J  chir_04  C3'  O3'  C2'  C4'  negativ
 72J  chir_05  C1'  O4'  N9   C2'  negativ
 72J  chir_06  PB   O3B  O1B  O3A  both
 72J  chir_07  PA   O3A  O5'  O2A  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
 72J  plan-1  C1'  0.020
 72J  plan-1  N9   0.020
 72J  plan-1  C4   0.020
 72J  plan-1  N3   0.020
 72J  plan-1  C2   0.020
 72J  plan-1  N1   0.020
 72J  plan-1  C6   0.020
 72J  plan-1  N6   0.020
 72J  plan-1  C5   0.020
 72J  plan-1  C8   0.020
 72J  plan-1  C7   0.020
 72J  plan-1  C31  0.020
 72J  plan-1  H13  0.020
 72J  plan-1  H16  0.020
 72J  plan-2  C6   0.020
 72J  plan-2  N6   0.020
 72J  plan-2  H15  0.020
 72J  plan-2  H14  0.020
 72J  plan-3  C35  0.020
 72J  plan-3  N36  0.020
 72J  plan-3  C37  0.020
 72J  plan-3  O38  0.020
 72J  plan-3  C39  0.020
 72J  plan-3  H23  0.020
 72J  plan-4  C7   0.020
 72J  plan-4  C31  0.020
 72J  plan-4  C32  0.020
 72J  plan-4  C33  0.020
 72J  plan-4  H1   0.020
 72J  plan-4  H2   0.020

