# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 28 16:31:53 2022
#   Inital geometry file: a 202 line input string
#   Ligand name: a 2 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N5C=CC(=O)NC5=O)[C@@H](O)[C@H]3O
#
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
 UP5  UP5  '[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] hydrogen phosphate'  ligand  78  55  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_UP5
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
 UP5  N9A   N  NR5    0  -0.548  35.3798  61.2565   -7.5565
 UP5  C8A   C  CR15   0   0.102  36.5183  61.0867   -8.3044
 UP5  N7A   N  N      0  -0.449  36.9932  59.8783   -8.2521
 UP5  C5A   C  CR56   0  -0.009  36.1240  59.2021   -7.4348
 UP5  C6A   C  CR6    0   0.454  36.0770  57.8719   -6.9809
 UP5  N6A   N  NH2    0  -0.817  36.9825  56.9564   -7.3320
 UP5  N1A   N  N      0  -0.472  35.0709  57.5205   -6.1724
 UP5  C2A   C  CR16   0   0.043  34.1636  58.4334   -5.8354
 UP5  N3A   N  N      0  -0.456  34.1020  59.7035   -6.1951
 UP5  C4A   C  CR56   0   0.488  35.1106  60.0387   -6.9965
 UP5  O5F   O  O2     0  -0.619  35.9640  63.7813  -10.1975
 UP5  C5F   C  CH2    0  -0.188  34.6425  64.2631  -10.2821
 UP5  C4F   C  CR15   0  -0.003  33.8862  64.0494   -8.9855
 UP5  O4F   O  O      0  -0.489  33.8754  62.6607   -8.6427
 UP5  C3F   C  CR15   0  -0.037  34.4426  64.7786   -7.7647
 UP5  O3F   O  OH1    0  -0.669  33.3568  65.0884   -6.9224
 UP5  C2F   C  CR15   0  -0.044  35.3422  63.7200   -7.1351
 UP5  O2F   O  OH1    0  -0.658  35.5187  63.9519   -5.7689
 UP5  C1F   C  CR15   0   0.201  34.5573  62.4362   -7.4419
 UP5  PA    P  P      0   1.370  37.2678  64.7743  -10.3463
 UP5  O1A   O  O      0  -0.784  38.4513  63.9081  -10.0539
 UP5  O2A   O  OP    -1  -0.786  37.0226  66.0430   -9.5906
 UP5  O3A   O  O2     0  -0.750  37.1384  65.0360  -11.9641
 UP5  PB    P  P      0   1.347  38.1029  65.9508  -12.9395
 UP5  O1B   O  O      0  -0.779  38.3932  65.1375  -14.1590
 UP5  O2B   O  OP    -1  -0.796  39.2068  66.5626  -12.1389
 UP5  O3B   O  O2     0  -0.746  37.0213  67.0854  -13.4309
 UP5  PG    P  P      0   1.344  36.1370  68.2075  -12.6184
 UP5  O1G   O  O      0  -0.775  34.8697  67.5781  -12.1339
 UP5  O2G   O  OP    -1  -0.793  36.9996  69.0252  -11.7156
 UP5  O3G   O  O2     0  -0.721  35.6910  69.0935  -13.9408
 UP5  PD    P  P      0   1.402  36.4928  70.3117  -14.6632
 UP5  O1D   O  O      0  -0.786  37.9604  70.0524  -14.7415
 UP5  O2D   O  OP    -1  -0.781  35.7043  70.5815  -15.9257
 UP5  O3D   O  O2     0  -0.750  36.1320  71.5176  -13.6152
 UP5  PE    P  P      0   1.371  36.9843  72.8648  -13.1979
 UP5  O1E   O  O      0  -0.785  35.9688  73.8332  -12.6823
 UP5  O2E   O  OP    -1  -0.779  38.2059  72.5001  -12.4224
 UP5  O5J   O  O2     0  -0.629  37.5431  73.3671  -14.6639
 UP5  C5J   C  CH2    0  -0.184  36.6988  73.9320  -15.6396
 UP5  C4J   C  CH1    0  -0.006  37.3690  73.8726  -16.9930
 UP5  O4J   O  O2     0  -0.497  38.5906  74.6183  -16.9815
 UP5  C3J   C  CH1    0  -0.004  37.7789  72.4813  -17.4876
 UP5  O3J   O  OH1    0  -0.709  36.7382  71.7327  -18.0127
 UP5  C2J   C  CH1    0  -0.044  38.8611  72.8330  -18.5017
 UP5  O2J   O  OH1    0  -0.659  38.2539  73.2535  -19.6929
 UP5  C1J   C  CH1    0   0.169  39.5483  74.0119  -17.7887
 UP5  N1U   N  NT     0  -0.565  40.6929  73.5674  -16.9615
 UP5  C2U   C  C      0   0.731  41.8880  73.3744  -17.6201
 UP5  O2X   O  O      0  -0.478  42.0094  73.5392  -18.8175
 UP5  N3U   N  NH1    0  -0.732  42.9300  72.9839  -16.8223
 UP5  C4U   C  C      0   0.561  42.9133  72.7388  -15.4548
 UP5  O4U   O  O      0  -0.461  43.9294  72.3975  -14.8781
 UP5  C5U   C  C1     0  -0.521  41.6160  72.9328  -14.8614
 UP5  C6U   C  C1     0   0.066  40.5829  73.3361  -15.6233
 UP5  H8A   H  HCR5   0   0.297  36.9582  61.8958   -8.8684
 UP5  H61A  H  HNH2   0   0.401  36.9412  56.0296   -6.9441
 UP5  H62A  H  HNH2   0   0.409  37.7788  57.2027   -7.8933
 UP5  H2A   H  HCR6   0   0.248  33.3732  58.0839   -5.1793
 UP5  H51A  H  HCH2   0   0.218  34.5925  65.3253  -10.5403
 UP5  H52A  H  HCH2   0   0.228  34.1261  63.7200  -11.0801
 UP5  H4F   H  HCR5   0   0.249  32.8549  64.3761   -9.1607
 UP5  H3F   H  HCR5   0   0.252  35.0090  65.6714   -8.0491
 UP5  HO3A  H  HOH1   0   0.449  33.7062  65.3995   -6.0805
 UP5  H2F   H  HCR5   0   0.250  36.2989  63.7136   -7.6647
 UP5  HO2A  H  HOH1   0   0.464  36.2732  63.4430   -5.4574
 UP5  H1F   H  HCR5   0   0.248  33.8563  62.2329   -6.6255
 UP5  H51U  H  HCH2   0   0.217  35.7483  73.3951  -15.7276
 UP5  H52U  H  HCH2   0   0.229  36.4584  74.9712  -15.3907
 UP5  H4J   H  HCH1   0   0.234  36.6736  74.3218  -17.7147
 UP5  H3J   H  HCH1   0   0.223  38.2743  71.9494  -16.6635
 UP5  HO3'  H  HOH1   0   0.458  36.3118  71.2679  -17.2439
 UP5  H2J   H  HCH1   0   0.251  39.5592  72.0053  -18.6713
 UP5  HO2'  H  HOH1   0   0.456  38.9447  73.4653  -20.3292
 UP5  H1J   H  HCH1   0   0.274  39.9505  74.7349  -18.5019
 UP5  H3U   H  HNH1   0   0.421  43.8129  72.8489  -17.3000
 UP5  H5U   H  H      0   0.282  41.4765  72.7615  -13.8051
 UP5  H6U   H  H      0   0.350  39.6059  73.4938  -15.1920

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
 UP5  N9A  C8A   aromatic  1.373  0.020  1.373
 UP5  N9A  C4A   aromatic  1.367  0.020  1.367
 UP5  N9A  C1F   single    1.443  0.020  1.443
 UP5  C8A  N7A   aromatic  1.299  0.020  1.299
 UP5  C8A  H8A   single    0.930  0.020  1.080
 UP5  N7A  C5A   aromatic  1.371  0.020  1.371
 UP5  C5A  C6A   aromatic  1.406  0.020  1.406
 UP5  C5A  C4A   aromatic  1.385  0.020  1.385
 UP5  C6A  N6A   single    1.335  0.020  1.335
 UP5  C6A  N1A   aromatic  1.338  0.020  1.338
 UP5  N6A  H61A  single    0.860  0.020  1.020
 UP5  N6A  H62A  single    0.860  0.020  1.020
 UP5  N1A  C2A   aromatic  1.330  0.020  1.330
 UP5  C2A  N3A   aromatic  1.322  0.020  1.322
 UP5  C2A  H2A   single    0.930  0.020  1.080
 UP5  N3A  C4A   aromatic  1.331  0.020  1.331
 UP5  O5F  C5F   single    1.409  0.020  1.409
 UP5  O5F  PA    single    1.646  0.020  1.646
 UP5  C5F  C4F   single    1.516  0.020  1.516
 UP5  C5F  H51A  single    0.970  0.020  1.090
 UP5  C5F  H52A  single    0.970  0.020  1.090
 UP5  C4F  O4F   single    1.430  0.020  1.430
 UP5  C4F  C3F   single    1.527  0.020  1.527
 UP5  C4F  H4F   single    0.970  0.020  1.090
 UP5  O4F  C1F   single    1.399  0.020  1.399
 UP5  C3F  O3F   single    1.409  0.020  1.409
 UP5  C3F  C2F   single    1.525  0.020  1.525
 UP5  C3F  H3F   single    0.970  0.020  1.090
 UP5  O3F  HO3A  single    0.850  0.020  0.980
 UP5  C2F  O2F   single    1.397  0.020  1.397
 UP5  C2F  C1F   single    1.536  0.020  1.536
 UP5  C2F  H2F   single    0.970  0.020  1.090
 UP5  O2F  HO2A  single    0.850  0.020  0.980
 UP5  C1F  H1F   single    0.970  0.020  1.090
 UP5  PA   O1A   deloc     1.495  0.020  1.495
 UP5  PA   O2A   deloc     1.497  0.020  1.497
 UP5  PA   O3A   single    1.644  0.020  1.644
 UP5  O3A  PB    single    1.649  0.020  1.649
 UP5  PB   O1B   deloc     1.494  0.020  1.494
 UP5  PB   O2B   deloc     1.495  0.020  1.495
 UP5  PB   O3B   single    1.643  0.020  1.643
 UP5  O3B  PG    single    1.644  0.020  1.644
 UP5  PG   O1G   deloc     1.496  0.020  1.496
 UP5  PG   O2G   deloc     1.493  0.020  1.493
 UP5  PG   O3G   single    1.653  0.020  1.653
 UP5  O3G  PD    single    1.628  0.020  1.628
 UP5  PD   O1D   deloc     1.492  0.020  1.492
 UP5  PD   O2D   deloc     1.513  0.020  1.513
 UP5  PD   O3D   single    1.638  0.020  1.638
 UP5  O3D  PE    single    1.648  0.020  1.648
 UP5  PE   O1E   deloc     1.495  0.020  1.495
 UP5  PE   O2E   deloc     1.492  0.020  1.492
 UP5  PE   O5J   single    1.647  0.020  1.647
 UP5  O5J  C5J   single    1.409  0.020  1.409
 UP5  C5J  C4J   single    1.511  0.020  1.511
 UP5  C5J  H51U  single    0.970  0.020  1.090
 UP5  C5J  H52U  single    0.970  0.020  1.090
 UP5  C4J  O4J   single    1.431  0.020  1.431
 UP5  C4J  C3J   single    1.532  0.020  1.532
 UP5  C4J  H4J   single    0.970  0.020  1.090
 UP5  O4J  C1J   single    1.392  0.020  1.392
 UP5  C3J  O3J   single    1.385  0.020  1.385
 UP5  C3J  C2J   single    1.524  0.020  1.524
 UP5  C3J  H3J   single    0.970  0.020  1.090
 UP5  O3J  HO3'  single    0.850  0.020  0.980
 UP5  C2J  O2J   single    1.402  0.020  1.402
 UP5  C2J  C1J   single    1.540  0.020  1.540
 UP5  C2J  H2J   single    0.970  0.020  1.090
 UP5  O2J  HO2'  single    0.850  0.020  0.980
 UP5  C1J  N1U   single    1.481  0.020  1.481
 UP5  C1J  H1J   single    0.970  0.020  1.090
 UP5  N1U  C2U   single    1.378  0.020  1.378
 UP5  N1U  C6U   single    1.362  0.020  1.362
 UP5  C2U  O2X   double    1.215  0.020  1.215
 UP5  C2U  N3U   single    1.369  0.020  1.369
 UP5  N3U  C4U   single    1.389  0.020  1.389
 UP5  N3U  H3U   single    0.860  0.020  1.020
 UP5  C4U  O4U   double    1.217  0.020  1.217
 UP5  C4U  C5U   single    1.440  0.020  1.440
 UP5  C5U  C6U   double    1.345  0.020  1.345
 UP5  C5U  H5U   single    0.930  0.020  1.080
 UP5  C6U  H6U   single    0.930  0.020  1.080

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
 UP5  C1F   N9A  C4A   125.70  3.000
 UP5  C1F   N9A  C8A   128.12  3.000
 UP5  C4A   N9A  C8A   106.04  3.000
 UP5  H8A   C8A  N7A   124.67  3.000
 UP5  H8A   C8A  N9A   121.99  3.000
 UP5  N7A   C8A  N9A   113.34  3.000
 UP5  C5A   N7A  C8A   104.53  3.000
 UP5  C4A   C5A  C6A   116.40  3.000
 UP5  C4A   C5A  N7A   110.76  3.000
 UP5  C6A   C5A  N7A   132.84  3.000
 UP5  N1A   C6A  N6A   119.28  3.000
 UP5  N1A   C6A  C5A   117.95  3.000
 UP5  N6A   C6A  C5A   122.76  3.000
 UP5  H62A  N6A  H61A  118.29  3.000
 UP5  H62A  N6A  C6A   121.09  3.000
 UP5  H61A  N6A  C6A   120.19  3.000
 UP5  C2A   N1A  C6A   119.06  3.000
 UP5  H2A   C2A  N3A   116.12  3.000
 UP5  H2A   C2A  N1A   115.40  3.000
 UP5  N3A   C2A  N1A   128.49  3.000
 UP5  C4A   N3A  C2A   111.75  3.000
 UP5  N3A   C4A  C5A   126.35  3.000
 UP5  N3A   C4A  N9A   128.32  3.000
 UP5  C5A   C4A  N9A   105.33  3.000
 UP5  PA    O5F  C5F   122.09  3.000
 UP5  H52A  C5F  H51A  106.74  3.000
 UP5  H52A  C5F  C4F   108.55  3.000
 UP5  H51A  C5F  C4F   108.41  3.000
 UP5  H52A  C5F  O5F   108.44  3.000
 UP5  H51A  C5F  O5F   112.89  3.000
 UP5  C4F   C5F  O5F   111.61  3.000
 UP5  H4F   C4F  C3F   109.17  3.000
 UP5  H4F   C4F  O4F   108.70  3.000
 UP5  C3F   C4F  O4F   105.95  3.000
 UP5  H4F   C4F  C5F   106.90  3.000
 UP5  C3F   C4F  C5F   115.76  3.000
 UP5  O4F   C4F  C5F   110.21  3.000
 UP5  C1F   O4F  C4F   110.96  3.000
 UP5  H3F   C3F  C2F   111.59  3.000
 UP5  H3F   C3F  O3F   112.01  3.000
 UP5  C2F   C3F  O3F   111.13  3.000
 UP5  H3F   C3F  C4F   111.73  3.000
 UP5  C2F   C3F  C4F   102.33  3.000
 UP5  O3F   C3F  C4F   107.59  3.000
 UP5  HO3A  O3F  C3F   108.30  3.000
 UP5  H2F   C2F  C1F   110.22  3.000
 UP5  H2F   C2F  O2F   111.34  3.000
 UP5  C1F   C2F  O2F   113.50  3.000
 UP5  H2F   C2F  C3F   108.68  3.000
 UP5  C1F   C2F  C3F   101.32  3.000
 UP5  O2F   C2F  C3F   111.29  3.000
 UP5  HO2A  O2F  C2F   109.15  3.000
 UP5  H1F   C1F  C2F   109.48  3.000
 UP5  H1F   C1F  O4F   110.96  3.000
 UP5  C2F   C1F  O4F   106.65  3.000
 UP5  H1F   C1F  N9A   105.80  3.000
 UP5  C2F   C1F  N9A   114.08  3.000
 UP5  O4F   C1F  N9A   109.93  3.000
 UP5  O3A   PA   O2A   110.43  3.000
 UP5  O3A   PA   O1A   110.30  3.000
 UP5  O2A   PA   O1A   121.45  3.000
 UP5  O3A   PA   O5F    97.05  3.000
 UP5  O2A   PA   O5F   109.64  3.000
 UP5  O1A   PA   O5F   105.06  3.000
 UP5  PB    O3A  PA    128.64  3.000
 UP5  O3B   PB   O2B   111.34  3.000
 UP5  O3B   PB   O1B   105.06  3.000
 UP5  O2B   PB   O1B   121.10  3.000
 UP5  O3B   PB   O3A   100.08  3.000
 UP5  O2B   PB   O3A   110.01  3.000
 UP5  O1B   PB   O3A   107.12  3.000
 UP5  PG    O3B  PB    132.69  3.000
 UP5  O3G   PG   O2G   110.26  3.000
 UP5  O3G   PG   O1G   104.84  3.000
 UP5  O2G   PG   O1G   121.62  3.000
 UP5  O3G   PG   O3B    96.64  3.000
 UP5  O2G   PG   O3B   111.22  3.000
 UP5  O1G   PG   O3B   109.19  3.000
 UP5  PD    O3G  PG    128.56  3.000
 UP5  O3D   PD   O2D   106.73  3.000
 UP5  O3D   PD   O1D   112.22  3.000
 UP5  O2D   PD   O1D   119.99  3.000
 UP5  O3D   PD   O3G    99.12  3.000
 UP5  O2D   PD   O3G   104.31  3.000
 UP5  O1D   PD   O3G   112.19  3.000
 UP5  PE    O3D  PD    130.54  3.000
 UP5  O5J   PE   O2E   105.02  3.000
 UP5  O5J   PE   O1E   109.86  3.000
 UP5  O2E   PE   O1E   122.36  3.000
 UP5  O5J   PE   O3D   101.50  3.000
 UP5  O2E   PE   O3D   110.81  3.000
 UP5  O1E   PE   O3D   105.41  3.000
 UP5  C5J   O5J  PE    122.37  3.000
 UP5  H52U  C5J  H51U  107.03  3.000
 UP5  H52U  C5J  C4J   109.76  3.000
 UP5  H51U  C5J  C4J   107.08  3.000
 UP5  H52U  C5J  O5J   110.77  3.000
 UP5  H51U  C5J  O5J   112.28  3.000
 UP5  C4J   C5J  O5J   109.80  3.000
 UP5  H4J   C4J  C3J   109.19  3.000
 UP5  H4J   C4J  O4J   109.43  3.000
 UP5  C3J   C4J  O4J   104.32  3.000
 UP5  H4J   C4J  C5J   106.95  3.000
 UP5  C3J   C4J  C5J   116.31  3.000
 UP5  O4J   C4J  C5J   110.54  3.000
 UP5  C1J   O4J  C4J   110.84  3.000
 UP5  H3J   C3J  C2J   106.90  3.000
 UP5  H3J   C3J  O3J   111.19  3.000
 UP5  C2J   C3J  O3J   113.94  3.000
 UP5  H3J   C3J  C4J   108.54  3.000
 UP5  C2J   C3J  C4J   101.25  3.000
 UP5  O3J   C3J  C4J   114.33  3.000
 UP5  HO3'  O3J  C3J   106.35  3.000
 UP5  H2J   C2J  C1J   111.44  3.000
 UP5  H2J   C2J  O2J   111.78  3.000
 UP5  C1J   C2J  O2J   110.93  3.000
 UP5  H2J   C2J  C3J   112.39  3.000
 UP5  C1J   C2J  C3J   100.69  3.000
 UP5  O2J   C2J  C3J   109.10  3.000
 UP5  HO2'  O2J  C2J   108.47  3.000
 UP5  H1J   C1J  N1U   106.20  3.000
 UP5  H1J   C1J  C2J   111.64  3.000
 UP5  N1U   C1J  C2J   111.96  3.000
 UP5  H1J   C1J  O4J   110.11  3.000
 UP5  N1U   C1J  O4J   109.80  3.000
 UP5  C2J   C1J  O4J   107.16  3.000
 UP5  C6U   N1U  C2U   121.04  3.000
 UP5  C6U   N1U  C1J   122.50  3.000
 UP5  C2U   N1U  C1J   116.45  3.000
 UP5  N3U   C2U  O2X   122.48  3.000
 UP5  N3U   C2U  N1U   114.92  3.000
 UP5  O2X   C2U  N1U   122.60  3.000
 UP5  H3U   N3U  C4U   116.82  3.000
 UP5  H3U   N3U  C2U   115.25  3.000
 UP5  C4U   N3U  C2U   127.93  3.000
 UP5  C5U   C4U  O4U   126.49  3.000
 UP5  C5U   C4U  N3U   113.12  3.000
 UP5  O4U   C4U  N3U   120.38  3.000
 UP5  H5U   C5U  C6U   120.17  3.000
 UP5  H5U   C5U  C4U   119.90  3.000
 UP5  C6U   C5U  C4U   119.92  3.000
 UP5  H6U   C6U  C5U   120.82  3.000
 UP5  H6U   C6U  N1U   116.15  3.000
 UP5  C5U   C6U  N1U   123.03  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
 UP5  CONST_01  C5A   N7A  C8A  N9A     0.00   0.0  0
 UP5  CONST_02  N7A   C5A  C4A  N9A     0.00   0.0  0
 UP5  CONST_03  C6A   C5A  C4A  N9A   180.00   0.0  0
 UP5  CONST_04  C2A   N3A  C4A  N9A   180.00   0.0  0
 UP5  CONST_05  C5A   C4A  N9A  C8A     0.00   0.0  0
 UP5  CONST_06  N3A   C4A  N9A  C8A   180.00   0.0  0
 UP5  CONST_07  C6A   C5A  N7A  C8A   180.00   0.0  0
 UP5  CONST_08  C4A   C5A  N7A  C8A     0.00   0.0  0
 UP5  CONST_09  C4A   N9A  C8A  N7A     0.00   0.0  0
 UP5  CONST_10  N1A   C6A  C5A  N7A   180.00   0.0  0
 UP5  CONST_11  N3A   C4A  C5A  N7A   180.00   0.0  0
 UP5  CONST_12  C2A   N1A  C6A  C5A     0.00   0.0  0
 UP5  CONST_13  C2A   N3A  C4A  C5A     0.00   0.0  0
 UP5  CONST_14  N3A   C4A  C5A  C6A     0.00   0.0  0
 UP5  CONST_15  N3A   C2A  N1A  C6A     0.00   0.0  0
 UP5  CONST_16  C4A   C5A  C6A  N1A     0.00   0.0  0
 UP5  CONST_17  C4A   N3A  C2A  N1A     0.00   0.0  0
 UP5  CONST_18  C1F   N9A  C8A  N7A   180.00   0.0  0
 UP5  CONST_19  C1F   N9A  C4A  C5A   180.00   0.0  0
 UP5  CONST_20  C1F   N9A  C4A  N3A     0.00   0.0  0
 UP5  CONST_21  N3U   C2U  N1U  C1J   180.00   0.0  0
 UP5  CONST_22  C4U   N3U  C2U  N1U     0.00   0.0  0
 UP5  CONST_23  C5U   C4U  N3U  C2U     0.00   0.0  0
 UP5  CONST_24  C6U   N1U  C2U  N3U     0.00   0.0  0
 UP5  CONST_25  N6A   C6A  C5A  N7A     0.00   0.0  0
 UP5  CONST_26  C4A   C5A  C6A  N6A   180.00   0.0  0
 UP5  CONST_27  C2A   N1A  C6A  N6A   180.00   0.0  0
 UP5  CONST_28  O2X   C2U  N1U  C1J     0.00   0.0  0
 UP5  CONST_29  O4U   C4U  N3U  C2U   180.00   0.0  0
 UP5  CONST_30  C6U   N1U  C2U  O2X   180.00   0.0  0
 UP5  CONST_31  C4U   N3U  C2U  O2X   180.00   0.0  0
 UP5  CONST_32  H8A   C8A  N7A  C5A   180.00   0.0  0
 UP5  CONST_33  H2A   C2A  N1A  C6A   180.00   0.0  0
 UP5  CONST_34  H3U   N3U  C2U  N1U   180.00   0.0  0
 UP5  CONST_35  H61A  N6A  C6A  C5A   180.00   0.0  0
 UP5  CONST_36  H62A  N6A  C6A  C5A     0.00   0.0  0
 UP5  Var_01    C4J   C5J  O5J  PE   -161.58  30.0  3
 UP5  Var_02    O1A   PA   O5F  C5F   174.19  30.0  3
 UP5  Var_03    O1B   PB   O3A  PA    133.87  30.0  3
 UP5  Var_04    O1G   PG   O3B  PB    -85.66  30.0  3
 UP5  Var_05    O1D   PD   O3G  PG     40.34  30.0  3
 UP5  Var_06    O1E   PE   O3D  PD    157.04  30.0  3
 UP5  Var_07    H51A  C5F  O5F  PA      5.06  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
 UP5  chir_01  C4F  C5F  O4F  C3F  negativ
 UP5  chir_02  C3F  O3F  C4F  C2F  positiv
 UP5  chir_03  C2F  O2F  C3F  C1F  positiv
 UP5  chir_04  C1F  O4F  N9A  C2F  negativ
 UP5  chir_09  C4J  C5J  O4J  C3J  negativ
 UP5  chir_10  C3J  O3J  C4J  C2J  positiv
 UP5  chir_11  C2J  O2J  C3J  C1J  positiv
 UP5  chir_12  C1J  O4J  N1U  C2J  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
 UP5  plan-1  C6A   0.020
 UP5  plan-1  N6A   0.020
 UP5  plan-1  H61A  0.020
 UP5  plan-1  H62A  0.020
 UP5  plan-2  C1J   0.020
 UP5  plan-2  N1U   0.020
 UP5  plan-2  C2U   0.020
 UP5  plan-2  O2X   0.020
 UP5  plan-2  N3U   0.020
 UP5  plan-2  C4U   0.020
 UP5  plan-2  O4U   0.020
 UP5  plan-2  C5U   0.020
 UP5  plan-2  C6U   0.020
 UP5  plan-2  H3U   0.020
 UP5  plan-2  H5U   0.020
 UP5  plan-2  H6U   0.020
 UP5  plan-3  N9A   0.020
 UP5  plan-3  C8A   0.020
 UP5  plan-3  N7A   0.020
 UP5  plan-3  C5A   0.020
 UP5  plan-3  C6A   0.020
 UP5  plan-3  N6A   0.020
 UP5  plan-3  N1A   0.020
 UP5  plan-3  C2A   0.020
 UP5  plan-3  N3A   0.020
 UP5  plan-3  C4A   0.020
 UP5  plan-3  C1F   0.020
 UP5  plan-3  H8A   0.020
 UP5  plan-3  H2A   0.020

