# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  5 22:59:32 2021
#   Inital geometry file: a 210 line input string
#   Ligand name: 7-{2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-5-{5-[(10-hydroxydecanoyl)amino]pent-1-yn-1-yl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(cc(C#CCCCNC(=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
 0L3  0L3  7-{2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-5-{5-[(10-hydroxydecanoyl)amino]pent-1-yn-1-yl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine  ligand  90  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_0L3
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
 0L3  O1G  O  O     0  -0.669  16.5747  -13.6618  -15.2649
 0L3  PG   P  P     0   1.493  17.5962  -14.4137  -14.5237
 0L3  O3G  O  OH1   0  -0.718  18.9253  -14.8511  -15.2602
 0L3  O2G  O  OH1   0  -0.713  18.2445  -13.7591  -13.2382
 0L3  O3B  O  O2    0  -0.674  16.9272  -15.8069  -13.9888
 0L3  PB   P  P     0   1.459  17.5858  -17.0789  -13.2678
 0L3  O1B  O  OH1   0  -0.736  16.2758  -17.8227  -12.8316
 0L3  O2B  O  O     0  -0.671  18.6043  -17.8040  -14.0403
 0L3  O3A  O  O2    0  -0.705  18.1313  -16.4781  -11.8692
 0L3  PA   P  P     0   1.479  19.6335  -16.2066  -11.3142
 0L3  O2A  O  O     0  -0.668  20.6522  -15.9471  -12.3403
 0L3  O1A  O  OH1   0  -0.739  19.2783  -15.0904  -10.2655
 0L3  O5'  O  O2    0  -0.579  19.8950  -17.4812  -10.3874
 0L3  C5'  C  CH2   0  -0.231  20.1236  -18.7750  -10.9607
 0L3  C4'  C  CH1   0   0.011  19.3049  -19.8261  -10.2504
 0L3  C3'  C  CH1   0   0.018  17.8134  -19.5335  -10.0656
 0L3  O3'  O  OH1   0  -0.694  17.0458  -19.7372  -11.2294
 0L3  C2'  C  CH2   0  -0.540  17.4735  -20.4452   -8.8951
 0L3  O4'  O  O2    0  -0.492  19.7928  -20.0415   -8.9363
 0L3  C1'  C  CH1   0   0.190  18.7567  -20.4108   -8.0654
 0L3  N9   N  NR5   0  -0.544  18.7209  -19.4439   -6.9763
 0L3  C4   C  CR56  0   0.512  18.2135  -19.7017   -5.7394
 0L3  N3   N  N     0  -0.467  17.6541  -20.8483   -5.3497
 0L3  C2   C  CR16  0   0.039  17.2505  -20.8113   -4.0946
 0L3  N1   N  N     0  -0.472  17.3380  -19.8029   -3.2299
 0L3  C6   C  CR6   0   0.408  17.8997  -18.6589   -3.6321
 0L3  N6   N  NH2   0  -0.827  17.9735  -17.6424   -2.7662
 0L3  C5   C  CR56  0  -0.115  18.3757  -18.5619   -4.9538
 0L3  C8   C  CR15  0  -0.076  19.1986  -18.1618   -6.9984
 0L3  C7   C  CR5   0  -0.153  19.0134  -17.5752   -5.7714
 0L3  C31  C  CSP   0   0.125  19.4114  -16.2593   -5.4391
 0L3  C32  C  CSP   0  -0.039  19.7848  -15.1296   -5.2352
 0L3  C33  C  CH2   0  -0.615  20.2674  -13.7554   -5.1644
 0L3  C34  C  CH2   0  -0.447  21.1017  -13.4048   -6.4062
 0L3  C35  C  CH2   0  -0.295  20.3116  -13.6381   -7.6856
 0L3  N36  N  NH1   0  -0.710  21.0812  -13.4387   -8.9074
 0L3  C37  C  C     0   0.534  21.1961  -12.1933   -9.4832
 0L3  O38  O  O     0  -0.452  20.4928  -11.2615   -9.1486
 0L3  C39  C  CH2   0  -0.553  22.1680  -12.1047  -10.6331
 0L3  C40  C  CH2   0  -0.443  21.4268  -12.2193  -11.9700
 0L3  C41  C  CH2   0  -0.422  22.3477  -11.9837  -13.1600
 0L3  C42  C  CH2   0  -0.425  21.6622  -12.1787  -14.5093
 0L3  C43  C  CH2   0  -0.426  20.4995  -11.2259  -14.7674
 0L3  C44  C  CH2   0  -0.420  19.9625  -11.3377  -16.1904
 0L3  C45  C  CH2   0  -0.436  18.6583  -10.5851  -16.4326
 0L3  C46  C  CH2   0  -0.459  18.7490   -9.0835  -16.1859
 0L3  C47  C  CH2   0  -0.135  17.4640   -8.3754  -16.5655
 0L3  O48  O  OH1   0  -0.677  17.5926   -6.9950  -16.2945
 0L3  H1   H  HOH1  0   0.509  18.7992  -15.1868  -16.1585
 0L3  H2   H  HOH1  0   0.509  17.6382  -13.2277  -12.7041
 0L3  H3   H  HOH1  0   0.518  16.4594  -18.6101  -12.2452
 0L3  H4   H  HOH1  0   0.512  20.0012  -14.4823   -9.9756
 0L3  H5   H  HCH2  0   0.253  19.8636  -18.8060  -12.0215
 0L3  H6   H  HCH2  0   0.285  21.1869  -19.0063  -10.8837
 0L3  H7   H  HCH1  0   0.259  19.4158  -20.7474  -10.8420
 0L3  H8   H  HCH1  0   0.276  17.6533  -18.4911   -9.7824
 0L3  H9   H  HOH1  0   0.479  17.1443  -20.6406  -11.5551
 0L3  H10  H  HCH2  0   0.291  16.5981  -20.1278   -8.3319
 0L3  H11  H  HCH2  0   0.274  17.2981  -21.4639   -9.2496
 0L3  H12  H  HCH1  0   0.277  18.9656  -21.3816   -7.6111
 0L3  H13  H  HCR6  0   0.250  16.7863  -21.7147   -3.7133
 0L3  H14  H  HNH2  0   0.402  17.6883  -17.7779   -1.8114
 0L3  H15  H  HNH2  0   0.408  18.4747  -16.8001   -2.9906
 0L3  H16  H  HCR5  0   0.304  19.6542  -17.7407   -7.8780
 0L3  H17  H  HCH2  0   0.281  20.8708  -13.6104   -4.2658
 0L3  H18  H  HCH2  0   0.269  19.4187  -13.0704   -5.0830
 0L3  H19  H  HCH2  0   0.241  22.0066  -14.0168   -6.4149
 0L3  H20  H  HCH2  0   0.255  21.4135  -12.3613   -6.3360
 0L3  H21  H  HCH2  0   0.260  19.4388  -12.9870   -7.7198
 0L3  H22  H  HCH2  0   0.252  19.9425  -14.6633   -7.6984
 0L3  H23  H  HNH1  0   0.412  21.8987  -14.0292   -8.9934
 0L3  H24  H  HCH2  0   0.251  22.9371  -12.8776  -10.5659
 0L3  H25  H  HCH2  0   0.263  22.6722  -11.1378  -10.5753
 0L3  H26  H  HCH2  0   0.234  20.6047  -11.5001  -11.9833
 0L3  H27  H  HCH2  0   0.237  20.9745  -13.2100  -12.0613
 0L3  H28  H  HCH2  0   0.221  23.2003  -12.6671  -13.0939
 0L3  H29  H  HCH2  0   0.212  22.7626  -10.9713  -13.1029
 0L3  H30  H  HCH2  0   0.219  21.3014  -13.2092  -14.5872
 0L3  H31  H  HCH2  0   0.214  22.4080  -12.0540  -15.3013
 0L3  H32  H  HCH2  0   0.209  20.8236  -10.1989  -14.5677
 0L3  H33  H  HCH2  0   0.214  19.6893  -11.4316  -14.0617
 0L3  H34  H  HCH2  0   0.216  19.8007  -12.3938  -16.4242
 0L3  H35  H  HCH2  0   0.208  20.7263  -10.9857  -16.8926
 0L3  H36  H  HCH2  0   0.214  17.8728  -11.0160  -15.8026
 0L3  H37  H  HCH2  0   0.216  18.3396  -10.7583  -17.4658
 0L3  H38  H  HCH2  0   0.215  19.5800   -8.6669  -16.7652
 0L3  H39  H  HCH2  0   0.223  18.9695   -8.8881  -15.1325
 0L3  H40  H  HCH2  0   0.184  16.6296   -8.8177  -16.0032
 0L3  H41  H  HCH2  0   0.187  17.2539   -8.5547  -17.6287
 0L3  H42  H  HOH1  0   0.451  16.7908   -6.5562  -16.5913

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
 0L3  O48  C47  single    1.413  0.020  1.413
 0L3  C47  C46  single    1.516  0.020  1.516
 0L3  C46  C45  single    1.524  0.020  1.524
 0L3  C45  C44  single    1.525  0.020  1.525
 0L3  C44  C43  single    1.525  0.020  1.525
 0L3  O1G  PG   double    1.469  0.020  1.469
 0L3  C43  C42  single    1.525  0.020  1.525
 0L3  O3G  PG   single    1.581  0.020  1.581
 0L3  C42  C41  single    1.526  0.020  1.526
 0L3  PG   O2G  single    1.582  0.020  1.582
 0L3  PG   O3B  single    1.635  0.020  1.635
 0L3  O2B  PB   double    1.470  0.020  1.470
 0L3  O2A  PA   double    1.469  0.020  1.469
 0L3  O3B  PB   single    1.604  0.020  1.604
 0L3  C41  C40  single    1.523  0.020  1.523
 0L3  PB   O1B  single    1.568  0.020  1.568
 0L3  PB   O3A  single    1.617  0.020  1.617
 0L3  C40  C39  single    1.533  0.020  1.533
 0L3  PA   O3A  single    1.624  0.020  1.624
 0L3  PA   O5'  single    1.597  0.020  1.597
 0L3  PA   O1A  single    1.572  0.020  1.572
 0L3  C5'  O5'  single    1.433  0.020  1.433
 0L3  C5'  C4'  single    1.510  0.020  1.510
 0L3  O3'  C3'  single    1.409  0.020  1.409
 0L3  C4'  C3'  single    1.531  0.020  1.531
 0L3  C4'  O4'  single    1.418  0.020  1.418
 0L3  C39  C37  single    1.508  0.020  1.508
 0L3  C3'  C2'  single    1.522  0.020  1.522
 0L3  O4'  C1'  single    1.403  0.020  1.403
 0L3  C37  N36  single    1.377  0.020  1.377
 0L3  C37  O38  double    1.214  0.020  1.214
 0L3  N36  C35  single    1.458  0.020  1.458
 0L3  C2'  C1'  single    1.528  0.020  1.528
 0L3  C1'  N9   single    1.457  0.020  1.457
 0L3  C35  C34  single    1.522  0.020  1.522
 0L3  C8   N9   aromatic  1.368  0.020  1.368
 0L3  C8   C7   aromatic  1.373  0.020  1.373
 0L3  N9   C4   aromatic  1.362  0.020  1.362
 0L3  C34  C33  single    1.536  0.020  1.536
 0L3  C7   C31  single    1.414  0.020  1.414
 0L3  C7   C5   aromatic  1.431  0.020  1.431
 0L3  C31  C32  triple    1.207  0.020  1.207
 0L3  C4   N3   aromatic  1.334  0.020  1.334
 0L3  C4   C5   aromatic  1.394  0.020  1.394
 0L3  C32  C33  single    1.458  0.020  1.458
 0L3  N3   C2   aromatic  1.319  0.020  1.319
 0L3  C5   C6   aromatic  1.408  0.020  1.408
 0L3  C2   N1   aromatic  1.331  0.020  1.331
 0L3  C6   N1   aromatic  1.336  0.020  1.336
 0L3  C6   N6   single    1.337  0.020  1.337
 0L3  O3G  H1   single    0.850  0.020  0.980
 0L3  O2G  H2   single    0.850  0.020  0.980
 0L3  O1B  H3   single    0.850  0.020  0.980
 0L3  O1A  H4   single    0.850  0.020  0.980
 0L3  C5'  H5   single    0.970  0.020  1.090
 0L3  C5'  H6   single    0.970  0.020  1.090
 0L3  C4'  H7   single    0.970  0.020  1.090
 0L3  C3'  H8   single    0.970  0.020  1.090
 0L3  O3'  H9   single    0.850  0.020  0.980
 0L3  C2'  H10  single    0.970  0.020  1.090
 0L3  C2'  H11  single    0.970  0.020  1.090
 0L3  C1'  H12  single    0.970  0.020  1.090
 0L3  C2   H13  single    0.930  0.020  1.080
 0L3  N6   H14  single    0.860  0.020  1.020
 0L3  N6   H15  single    0.860  0.020  1.020
 0L3  C8   H16  single    0.930  0.020  1.080
 0L3  C33  H17  single    0.970  0.020  1.090
 0L3  C33  H18  single    0.970  0.020  1.090
 0L3  C34  H19  single    0.970  0.020  1.090
 0L3  C34  H20  single    0.970  0.020  1.090
 0L3  C35  H21  single    0.970  0.020  1.090
 0L3  C35  H22  single    0.970  0.020  1.090
 0L3  N36  H23  single    0.890  0.020  1.040
 0L3  C39  H24  single    0.970  0.020  1.090
 0L3  C39  H25  single    0.970  0.020  1.090
 0L3  C40  H26  single    0.970  0.020  1.090
 0L3  C40  H27  single    0.970  0.020  1.090
 0L3  C41  H28  single    0.970  0.020  1.090
 0L3  C41  H29  single    0.970  0.020  1.090
 0L3  C42  H30  single    0.970  0.020  1.090
 0L3  C42  H31  single    0.970  0.020  1.090
 0L3  C43  H32  single    0.970  0.020  1.090
 0L3  C43  H33  single    0.970  0.020  1.090
 0L3  C44  H34  single    0.970  0.020  1.090
 0L3  C44  H35  single    0.970  0.020  1.090
 0L3  C45  H36  single    0.970  0.020  1.090
 0L3  C45  H37  single    0.970  0.020  1.090
 0L3  C46  H38  single    0.970  0.020  1.090
 0L3  C46  H39  single    0.970  0.020  1.090
 0L3  C47  H40  single    0.970  0.020  1.090
 0L3  C47  H41  single    0.970  0.020  1.090
 0L3  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
 0L3  O3B  PG   O2G  104.74  3.000
 0L3  O3B  PG   O3G  105.10  3.000
 0L3  O2G  PG   O3G   98.54  3.000
 0L3  O3B  PG   O1G  108.45  3.000
 0L3  O2G  PG   O1G  118.90  3.000
 0L3  O3G  PG   O1G  119.41  3.000
 0L3  H1   O3G  PG   114.77  3.000
 0L3  H2   O2G  PG   114.79  3.000
 0L3  PB   O3B  PG   130.90  3.000
 0L3  O3A  PB   O2B  113.84  3.000
 0L3  O3A  PB   O1B  102.56  3.000
 0L3  O2B  PB   O1B  119.41  3.000
 0L3  O3A  PB   O3B  103.45  3.000
 0L3  O1B  PB   O3B   99.10  3.000
 0L3  O2B  PB   O3B  116.08  3.000
 0L3  H3   O1B  PB   112.56  3.000
 0L3  PA   O3A  PB   132.04  3.000
 0L3  O5'  PA   O1A  102.50  3.000
 0L3  O1A  PA   O2A  119.81  3.000
 0L3  O5'  PA   O2A  115.64  3.000
 0L3  O1A  PA   O3A   97.91  3.000
 0L3  O5'  PA   O3A  102.49  3.000
 0L3  O2A  PA   O3A  115.61  3.000
 0L3  H4   O1A  PA   117.87  3.000
 0L3  C5'  O5'  PA   120.94  3.000
 0L3  H6   C5'  H5   107.12  3.000
 0L3  H6   C5'  C4'  110.35  3.000
 0L3  H5   C5'  C4'  107.94  3.000
 0L3  H6   C5'  O5'  108.58  3.000
 0L3  H5   C5'  O5'  112.08  3.000
 0L3  C4'  C5'  O5'  110.72  3.000
 0L3  H7   C4'  O4'  109.65  3.000
 0L3  H7   C4'  C3'  108.85  3.000
 0L3  O4'  C4'  C3'  104.62  3.000
 0L3  H7   C4'  C5'  105.98  3.000
 0L3  O4'  C4'  C5'  110.80  3.000
 0L3  C3'  C4'  C5'  116.87  3.000
 0L3  H8   C3'  C2'  109.85  3.000
 0L3  H8   C3'  O3'  105.81  3.000
 0L3  C2'  C3'  O3'  115.28  3.000
 0L3  H8   C3'  C4'  110.88  3.000
 0L3  C2'  C3'  C4'  101.30  3.000
 0L3  O3'  C3'  C4'  113.79  3.000
 0L3  H9   O3'  C3'  111.00  3.000
 0L3  H11  C2'  H10  108.10  3.000
 0L3  H11  C2'  C1'  109.38  3.000
 0L3  H10  C2'  C1'  112.82  3.000
 0L3  H11  C2'  C3'  110.17  3.000
 0L3  H10  C2'  C3'  113.77  3.000
 0L3  C1'  C2'  C3'  102.50  3.000
 0L3  C1'  O4'  C4'  111.16  3.000
 0L3  H12  C1'  N9   106.48  3.000
 0L3  H12  C1'  O4'  110.55  3.000
 0L3  N9   C1'  O4'  107.91  3.000
 0L3  H12  C1'  C2'  111.50  3.000
 0L3  N9   C1'  C2'  113.59  3.000
 0L3  O4'  C1'  C2'  106.80  3.000
 0L3  C8   N9   C4   108.80  3.000
 0L3  C4   N9   C1'  124.24  3.000
 0L3  C8   N9   C1'  126.95  3.000
 0L3  C5   C4   N3   125.95  3.000
 0L3  C5   C4   N9   108.29  3.000
 0L3  N3   C4   N9   125.76  3.000
 0L3  C2   N3   C4   112.47  3.000
 0L3  H13  C2   N1   115.51  3.000
 0L3  H13  C2   N3   116.23  3.000
 0L3  N1   C2   N3   128.26  3.000
 0L3  C6   N1   C2   118.73  3.000
 0L3  C5   C6   N6   122.46  3.000
 0L3  N6   C6   N1   118.62  3.000
 0L3  C5   C6   N1   118.91  3.000
 0L3  H15  N6   H14  117.77  3.000
 0L3  H15  N6   C6   121.32  3.000
 0L3  H14  N6   C6   119.79  3.000
 0L3  C7   C5   C6   137.24  3.000
 0L3  C6   C5   C4   115.68  3.000
 0L3  C7   C5   C4   107.08  3.000
 0L3  H16  C8   C7   128.34  3.000
 0L3  H16  C8   N9   121.84  3.000
 0L3  C7   C8   N9   109.81  3.000
 0L3  C31  C7   C8   124.73  3.000
 0L3  C31  C7   C5   129.24  3.000
 0L3  C8   C7   C5   106.03  3.000
 0L3  C32  C31  C7   180.00  3.000
 0L3  C33  C32  C31  180.00  3.000
 0L3  H18  C33  H17  106.52  3.000
 0L3  H18  C33  C34  109.79  3.000
 0L3  H17  C33  C34  109.56  3.000
 0L3  H18  C33  C32  109.69  3.000
 0L3  H17  C33  C32  110.36  3.000
 0L3  C34  C33  C32  110.82  3.000
 0L3  H20  C34  H19  107.43  3.000
 0L3  H20  C34  C35  110.43  3.000
 0L3  H19  C34  C35  109.72  3.000
 0L3  H20  C34  C33  108.75  3.000
 0L3  H19  C34  C33  109.17  3.000
 0L3  C35  C34  C33  111.26  3.000
 0L3  H22  C35  H21  106.89  3.000
 0L3  H22  C35  N36  107.32  3.000
 0L3  H21  C35  N36  108.35  3.000
 0L3  H22  C35  C34  109.27  3.000
 0L3  H21  C35  C34  110.53  3.000
 0L3  N36  C35  C34  114.18  3.000
 0L3  H23  N36  C37  115.14  3.000
 0L3  H23  N36  C35  114.70  3.000
 0L3  C37  N36  C35  121.22  3.000
 0L3  C39  C37  O38  122.56  3.000
 0L3  O38  C37  N36  122.04  3.000
 0L3  C39  C37  N36  115.20  3.000
 0L3  H25  C39  H24  107.35  3.000
 0L3  H25  C39  C40  109.61  3.000
 0L3  H24  C39  C40  109.95  3.000
 0L3  H25  C39  C37  108.01  3.000
 0L3  H24  C39  C37  111.42  3.000
 0L3  C40  C39  C37  110.43  3.000
 0L3  H27  C40  H26  106.52  3.000
 0L3  H27  C40  C41  108.98  3.000
 0L3  H26  C40  C41  110.10  3.000
 0L3  H27  C40  C39  109.92  3.000
 0L3  H26  C40  C39  108.98  3.000
 0L3  C41  C40  C39  112.18  3.000
 0L3  H29  C41  H28  106.19  3.000
 0L3  H29  C41  C42  109.53  3.000
 0L3  H28  C41  C42  108.87  3.000
 0L3  H29  C41  C40  109.34  3.000
 0L3  H28  C41  C40  109.10  3.000
 0L3  C42  C41  C40  113.54  3.000
 0L3  H31  C42  H30  106.27  3.000
 0L3  H31  C42  C43  109.01  3.000
 0L3  H30  C42  C43  108.95  3.000
 0L3  H31  C42  C41  108.60  3.000
 0L3  H30  C42  C41  109.35  3.000
 0L3  C43  C42  C41  114.35  3.000
 0L3  H33  C43  H32  106.14  3.000
 0L3  H33  C43  C44  109.11  3.000
 0L3  H32  C43  C44  110.06  3.000
 0L3  H33  C43  C42  109.75  3.000
 0L3  H32  C43  C42  109.23  3.000
 0L3  C44  C43  C42  112.37  3.000
 0L3  H35  C44  H34  106.04  3.000
 0L3  H35  C44  C45  109.62  3.000
 0L3  H34  C44  C45  108.42  3.000
 0L3  H35  C44  C43  109.21  3.000
 0L3  H34  C44  C43  108.81  3.000
 0L3  C45  C44  C43  114.40  3.000
 0L3  H37  C45  H36  105.77  3.000
 0L3  H37  C45  C46  109.01  3.000
 0L3  H36  C45  C46  109.70  3.000
 0L3  H37  C45  C44  108.71  3.000
 0L3  H36  C45  C44  109.14  3.000
 0L3  C46  C45  C44  114.17  3.000
 0L3  H39  C46  H38  106.76  3.000
 0L3  H39  C46  C47  109.19  3.000
 0L3  H38  C46  C47  109.46  3.000
 0L3  H39  C46  C45  110.11  3.000
 0L3  H38  C46  C45  109.53  3.000
 0L3  C47  C46  C45  111.67  3.000
 0L3  H41  C47  H40  106.52  3.000
 0L3  H41  C47  O48  111.26  3.000
 0L3  H40  C47  O48  111.37  3.000
 0L3  H41  C47  C46  109.16  3.000
 0L3  H40  C47  C46  109.12  3.000
 0L3  O48  C47  C46  109.35  3.000
 0L3  H42  O48  C47  108.12  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
 0L3  CONST_01  C5   C7   C8   N9      0.00   0.0  0
 0L3  CONST_02  C2   N3   C4   N9    180.00   0.0  0
 0L3  CONST_03  C7   C5   C4   N9      0.00   0.0  0
 0L3  CONST_04  C6   C5   C4   N9    180.00   0.0  0
 0L3  CONST_05  C7   C8   N9   C4      0.00   0.0  0
 0L3  CONST_06  N1   C2   N3   C4      0.00   0.0  0
 0L3  CONST_07  C8   C7   C5   C4      0.00   0.0  0
 0L3  CONST_08  N1   C6   C5   C4      0.00   0.0  0
 0L3  CONST_09  C8   N9   C4   N3    180.00   0.0  0
 0L3  CONST_10  C7   C5   C4   N3    180.00   0.0  0
 0L3  CONST_11  C6   C5   C4   N3      0.00   0.0  0
 0L3  CONST_12  C6   N1   C2   N3      0.00   0.0  0
 0L3  CONST_13  C5   C4   N3   C2      0.00   0.0  0
 0L3  CONST_14  C5   C6   N1   C2      0.00   0.0  0
 0L3  CONST_15  C7   C5   C6   N1    180.00   0.0  0
 0L3  CONST_16  C8   C7   C5   C6    180.00   0.0  0
 0L3  CONST_17  C8   N9   C4   C5      0.00   0.0  0
 0L3  CONST_18  C7   C8   N9   C1'   180.00   0.0  0
 0L3  CONST_19  N3   C4   N9   C1'     0.00   0.0  0
 0L3  CONST_20  C5   C4   N9   C1'   180.00   0.0  0
 0L3  CONST_21  C31  C7   C8   N9    180.00   0.0  0
 0L3  CONST_22  C31  C7   C5   C4    180.00   0.0  0
 0L3  CONST_23  N6   C6   C5   C4    180.00   0.0  0
 0L3  CONST_24  N6   C6   N1   C2    180.00   0.0  0
 0L3  CONST_25  C31  C7   C5   C6      0.00   0.0  0
 0L3  CONST_26  C7   C5   C6   N6      0.00   0.0  0
 0L3  CONST_27  H16  C8   N9   C1'     0.00   0.0  0
 0L3  CONST_28  H13  C2   N3   C4    180.00   0.0  0
 0L3  CONST_29  H14  N6   C6   N1      0.00   0.0  0
 0L3  CONST_30  H15  N6   C6   N1    180.00   0.0  0
 0L3  CONST_31  C39  C37  N36  C35   180.00   0.0  0
 0L3  CONST_32  O38  C37  N36  C35     0.00   0.0  0
 0L3  Var_01    C4'  C5'  O5'  PA   -134.05  30.0  1
 0L3  Var_02    O2B  PB   O3B  PG    -61.59  30.0  3
 0L3  Var_03    O2A  PA   O3A  PB     27.52  30.0  1
 0L3  Var_04    C34  C33  C32  C31   -19.29  30.0  3
 0L3  Var_05    C35  C34  C33  C32    56.08  30.0  2
 0L3  Var_06    N36  C35  C34  C33  -174.85  30.0  1
 0L3  Var_07    C37  N36  C35  C34   -86.86  30.0  2
 0L3  Var_08    C40  C39  C37  N36    97.33  30.0  2
 0L3  Var_09    C41  C40  C39  C37   173.78  30.0  1
 0L3  Var_10    C42  C41  C40  C39   176.29  30.0  2
 0L3  Var_11    C43  C42  C41  C40    61.64  30.0  2
 0L3  Var_12    C44  C43  C42  C41   172.71  30.0  1
 0L3  Var_13    C45  C44  C43  C42   170.18  30.0  2
 0L3  Var_14    C46  C45  C44  C43    60.17  30.0  2
 0L3  Var_15    C47  C46  C45  C44   174.71  30.0  1
 0L3  Var_16    O48  C47  C46  C45   178.91  30.0  1

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
 0L3  chir_03  C4'  C5'  C3'  O4'  positiv
 0L3  chir_04  C3'  O3'  C2'  C4'  negativ
 0L3  chir_05  C1'  O4'  N9   C2'  negativ
 0L3  chir_06  PB   O3B  O1B  O3A  both
 0L3  chir_07  PA   O3A  O5'  O1A  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
 0L3  plan-1  C1'  0.020
 0L3  plan-1  N9   0.020
 0L3  plan-1  C4   0.020
 0L3  plan-1  N3   0.020
 0L3  plan-1  C2   0.020
 0L3  plan-1  N1   0.020
 0L3  plan-1  C6   0.020
 0L3  plan-1  N6   0.020
 0L3  plan-1  C5   0.020
 0L3  plan-1  C8   0.020
 0L3  plan-1  C7   0.020
 0L3  plan-1  C31  0.020
 0L3  plan-1  C32  0.020
 0L3  plan-1  H13  0.020
 0L3  plan-1  H16  0.020
 0L3  plan-2  C6   0.020
 0L3  plan-2  N6   0.020
 0L3  plan-2  H14  0.020
 0L3  plan-2  H15  0.020
 0L3  plan-3  C35  0.020
 0L3  plan-3  N36  0.020
 0L3  plan-3  C37  0.020
 0L3  plan-3  O38  0.020
 0L3  plan-3  C39  0.020
 0L3  plan-3  H23  0.020

