# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Sep 27 23:51:45 2022
#   Inital geometry file: a 179 line input string
#   Ligand name: 2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}prop-2-enoic acid (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OC(=C)C(O)=O)O[P@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=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
 EPU  EPU  "URIDINE-DIPHOSPHATE-2(N-ACETYLGLUCOSAMINYL) BUTYRIC ACID"  ligand  73  44  .  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_EPU
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
 EPU  N1U   N  NR6   0  -0.566  15.7106  22.3084  14.1312
 EPU  C2U   C  CR6   0   0.734  16.9577  22.0327  14.6642
 EPU  N3U   N  NR16  0  -0.736  17.1191  20.7394  15.0873
 EPU  C4U   C  CR6   0   0.569  16.1986  19.7016  15.0508
 EPU  C5U   C  CR16  0  -0.518  14.9238  20.0869  14.4942
 EPU  C6U   C  CR16  0   0.100  14.7407  21.3459  14.0694
 EPU  O2U   O  O     0  -0.466  17.8435  22.8546  14.7518
 EPU  O4U   O  O     0  -0.450  16.4951  18.5973  15.4622
 EPU  C1D   C  CH1   0   0.183  15.4172  23.6527  13.6704
 EPU  C2D   C  CH1   0   0.004  15.0917  23.7530  12.1827
 EPU  O2D   O  OH1   0  -0.649  16.2771  23.7311  11.4544
 EPU  C3D   C  CH1   0  -0.056  14.2857  25.0552  12.1473
 EPU  C4D   C  CH1   0  -0.016  13.5382  25.0000  13.4949
 EPU  O4D   O  O2    0  -0.490  14.2781  24.1196  14.3378
 EPU  O3D   O  OH1   0  -0.661  15.1983  26.1189  12.0978
 EPU  C5D   C  CH2   0  -0.211  12.0956  24.5622  13.4255
 EPU  O5D   O  O2    0  -0.585  12.0132  23.2856  12.7780
 EPU  PA    P  P     0   1.522  10.6229  22.7026  12.2834
 EPU  O1A   O  O     0  -0.660   9.7897  23.5399  11.4102
 EPU  O2A   O  OH1   0  -0.723  11.1417  21.3053  11.7500
 EPU  O3A   O  O2    0  -0.701   9.7965  22.3906  13.6455
 EPU  PB    P  P     0   1.497   9.9863  21.4789  14.9581
 EPU  O1B   O  O     0  -0.663   9.5963  22.1819  16.1873
 EPU  O2B   O  OH1   0  -0.726  11.4776  20.9667  14.8120
 EPU  C1    C  CH1   0   0.269   7.7403  20.0861  14.8539
 EPU  C2    C  CH1   0  -0.159   7.3655  18.6062  14.8223
 EPU  C3    C  CH1   0   0.022   7.4264  18.0534  13.3975
 EPU  C4    C  CH1   0   0.031   6.6158  18.9431  12.4660
 EPU  C5    C  CH1   0  -0.038   7.1410  20.3793  12.5768
 EPU  C6    C  CH2   0  -0.200   6.4012  21.3755  11.7134
 EPU  C7    C  C     0   0.555   7.7431  16.8589  16.5095
 EPU  C8    C  CH3   0  -0.771   8.7545  16.2507  17.4419
 EPU  N2    N  NH1   0  -0.627   8.1902  17.8652  15.7406
 EPU  O1    O  O2    0  -0.607   9.1508  20.1570  14.6173
 EPU  O3    O  O2    0  -0.500   6.8608  16.7561  13.4530
 EPU  O4    O  OH1   0  -0.658   6.7520  18.4576  11.1574
 EPU  O5    O  O2    0  -0.478   7.0469  20.8266  13.9294
 EPU  O6    O  OH1   0  -0.665   5.0285  21.3324  12.0116
 EPU  O7    O  O     0  -0.520   6.5846  16.4506  16.4660
 EPU  C1E   C  C     0   0.495   6.9128  14.4046  13.4074
 EPU  O1E   O  O     0  -0.427   7.0736  13.3531  12.8427
 EPU  O2E   O  OH1   0  -0.605   6.2497  14.4604  14.5458
 EPU  C2E   C  C     0   0.218   7.4427  15.6988  12.8571
 EPU  C3E   C  C2    0  -0.594   8.3757  15.6939  11.9097
 EPU  HN3U  H  HNR6  0   0.425  18.0311  20.5255  15.4736
 EPU  H5U   H  HCR6  0   0.290  14.1297  19.3599  14.4219
 EPU  H6U   H  HCR6  0   0.323  13.7942  21.6588  13.6554
 EPU  H1D   H  HCH1  0   0.276  16.2957  24.2605  13.8979
 EPU  H2D   H  HCH1  0   0.247  14.4241  22.9324  11.8913
 EPU  HO2U  H  HOH1  0   0.461  16.0684  23.6446  10.5190
 EPU  H3D   H  HCH1  0   0.256  13.5869  25.0857  11.3021
 EPU  H4D   H  HCH1  0   0.271  13.5217  26.0004  13.9436
 EPU  HO3U  H  HOH1  0   0.456  14.7051  26.9454  12.0732
 EPU  H5'1  H  HCH2  0   0.270  11.6781  24.4900  14.4327
 EPU  H5'2  H  HCH2  0   0.261  11.5283  25.3127  12.8700
 EPU  HOA2  H  HOH1  0   0.513  10.5540  20.8684  11.1167
 EPU  HOB2  H  HOH1  0   0.514  11.9229  20.7712  15.6500
 EPU  H1    H  HCH1  0   0.293   7.5131  20.5042  15.8376
 EPU  H2    H  HCH1  0   0.303   6.3303  18.5454  15.1686
 EPU  H3    H  HCH1  0   0.263   8.4689  18.0046  13.0616
 EPU  H4    H  HCH1  0   0.241   5.5703  18.9164  12.7993
 EPU  H5    H  HCH1  0   0.248   8.1857  20.3912  12.2405
 EPU  H61   H  HCH2  0   0.223   6.8346  22.3689  11.8895
 EPU  H62   H  HCH2  0   0.215   6.6075  21.1291  10.6653
 EPU  H81   H  HCH3  0   0.273   8.3838  16.3190  18.4643
 EPU  H82   H  HCH3  0   0.271   8.8653  15.1920  17.2075
 EPU  H83   H  HCH3  0   0.256   9.7335  16.7224  17.3949
 EPU  HN2   H  HNH1  0   0.413   9.1714  18.0963  15.7794
 EPU  HO4   H  HOH1  0   0.463   5.9750  18.7076  10.6486
 EPU  HO6   H  HOH1  0   0.460   4.5654  21.9030  11.3919
 EPU  HO2E  H  HOH1  0   0.499   6.2651  15.3338  14.9901
 EPU  HE31  H  H     0   0.276   8.7772  16.5923  11.4662
 EPU  HE32  H  H     0   0.271   8.7596  14.7526  11.5488

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
 EPU  N1U  C2U   single  1.384  0.020  1.384
 EPU  N1U  C6U   single  1.368  0.020  1.368
 EPU  N1U  C1D   single  1.451  0.020  1.451
 EPU  C2U  N3U   single  1.370  0.020  1.370
 EPU  C2U  O2U   double  1.212  0.020  1.212
 EPU  N3U  C4U   single  1.388  0.020  1.388
 EPU  N3U  HN3U  single  0.860  0.020  1.020
 EPU  C4U  C5U   single  1.443  0.020  1.443
 EPU  C4U  O4U   double  1.215  0.020  1.215
 EPU  C5U  C6U   double  1.341  0.020  1.341
 EPU  C5U  H5U   single  0.930  0.020  1.080
 EPU  C6U  H6U   single  0.930  0.020  1.080
 EPU  C1D  C2D   single  1.526  0.020  1.526
 EPU  C1D  O4D   single  1.400  0.020  1.400
 EPU  C1D  H1D   single  0.970  0.020  1.090
 EPU  C2D  O2D   single  1.391  0.020  1.391
 EPU  C2D  C3D   single  1.532  0.020  1.532
 EPU  C2D  H2D   single  0.970  0.020  1.090
 EPU  O2D  HO2U  single  0.850  0.020  0.980
 EPU  C3D  C4D   single  1.542  0.020  1.542
 EPU  C3D  O3D   single  1.402  0.020  1.402
 EPU  C3D  H3D   single  0.970  0.020  1.090
 EPU  C4D  O4D   single  1.426  0.020  1.426
 EPU  C4D  C5D   single  1.509  0.020  1.509
 EPU  C4D  H4D   single  0.970  0.020  1.090
 EPU  O3D  HO3U  single  0.850  0.020  0.980
 EPU  C5D  O5D   single  1.434  0.020  1.434
 EPU  C5D  H5'1  single  0.970  0.020  1.090
 EPU  C5D  H5'2  single  0.970  0.020  1.090
 EPU  O5D  PA    single  1.587  0.020  1.587
 EPU  PA   O1A   double  1.469  0.020  1.469
 EPU  PA   O2A   single  1.583  0.020  1.583
 EPU  PA   O3A   single  1.623  0.020  1.623
 EPU  O2A  HOA2  single  0.850  0.020  0.980
 EPU  O3A  PB    single  1.609  0.020  1.609
 EPU  PB   O1B   double  1.469  0.020  1.469
 EPU  PB   O2B   single  1.584  0.020  1.584
 EPU  PB   O1    single  1.601  0.020  1.601
 EPU  O2B  HOB2  single  0.850  0.020  0.980
 EPU  C1   C2    single  1.527  0.020  1.527
 EPU  C1   O1    single  1.432  0.020  1.432
 EPU  C1   O5    single  1.373  0.020  1.373
 EPU  C1   H1    single  0.970  0.020  1.090
 EPU  C2   C3    single  1.530  0.020  1.530
 EPU  C2   N2    single  1.440  0.020  1.440
 EPU  C2   H2    single  0.970  0.020  1.090
 EPU  C3   C4    single  1.522  0.020  1.522
 EPU  C3   O3    single  1.416  0.020  1.416
 EPU  C3   H3    single  0.970  0.020  1.090
 EPU  C4   C5    single  1.533  0.020  1.533
 EPU  C4   O4    single  1.402  0.020  1.402
 EPU  C4   H4    single  0.970  0.020  1.090
 EPU  C5   C6    single  1.512  0.020  1.512
 EPU  C5   O5    single  1.428  0.020  1.428
 EPU  C5   H5    single  0.970  0.020  1.090
 EPU  C6   O6    single  1.405  0.020  1.405
 EPU  C6   H61   single  0.970  0.020  1.090
 EPU  C6   H62   single  0.970  0.020  1.090
 EPU  C7   C8    single  1.504  0.020  1.504
 EPU  C7   N2    single  1.343  0.020  1.343
 EPU  C7   O7    double  1.229  0.020  1.229
 EPU  C8   H81   single  0.970  0.020  1.090
 EPU  C8   H82   single  0.970  0.020  1.090
 EPU  C8   H83   single  0.970  0.020  1.090
 EPU  N2   HN2   single  0.860  0.020  1.020
 EPU  O3   C2E   single  1.346  0.020  1.346
 EPU  O4   HO4   single  0.850  0.020  0.980
 EPU  O6   HO6   single  0.850  0.020  0.980
 EPU  C1E  O1E   double  1.204  0.020  1.204
 EPU  C1E  O2E   single  1.319  0.020  1.319
 EPU  C1E  C2E   single  1.503  0.020  1.503
 EPU  O2E  HO2E  single  0.850  0.020  0.980
 EPU  C2E  C3E   double  1.330  0.020  1.330
 EPU  C3E  HE31  single  0.930  0.020  1.080
 EPU  C3E  HE32  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
 EPU  C1D   N1U  C6U   119.62  3.000
 EPU  C1D   N1U  C2U   119.28  3.000
 EPU  C6U   N1U  C2U   121.07  3.000
 EPU  O2U   C2U  N3U   122.12  3.000
 EPU  O2U   C2U  N1U   123.47  3.000
 EPU  N3U   C2U  N1U   114.40  3.000
 EPU  HN3U  N3U  C4U   116.69  3.000
 EPU  HN3U  N3U  C2U   115.03  3.000
 EPU  C4U   N3U  C2U   128.29  3.000
 EPU  O4U   C4U  C5U   126.06  3.000
 EPU  O4U   C4U  N3U   120.59  3.000
 EPU  C5U   C4U  N3U   113.35  3.000
 EPU  H5U   C5U  C6U   120.71  3.000
 EPU  H5U   C5U  C4U   119.73  3.000
 EPU  C6U   C5U  C4U   119.56  3.000
 EPU  H6U   C6U  C5U   120.88  3.000
 EPU  H6U   C6U  N1U   115.79  3.000
 EPU  C5U   C6U  N1U   123.33  3.000
 EPU  H1D   C1D  O4D   111.68  3.000
 EPU  H1D   C1D  C2D   109.76  3.000
 EPU  O4D   C1D  C2D   105.62  3.000
 EPU  H1D   C1D  N1U   106.67  3.000
 EPU  O4D   C1D  N1U   108.79  3.000
 EPU  C2D   C1D  N1U   114.43  3.000
 EPU  H2D   C2D  C3D   108.03  3.000
 EPU  H2D   C2D  O2D   111.57  3.000
 EPU  C3D   C2D  O2D   116.71  3.000
 EPU  H2D   C2D  C1D   109.85  3.000
 EPU  C3D   C2D  C1D   100.99  3.000
 EPU  O2D   C2D  C1D   109.12  3.000
 EPU  HO2U  O2D  C2D   108.99  3.000
 EPU  H3D   C3D  O3D   111.48  3.000
 EPU  H3D   C3D  C4D   111.44  3.000
 EPU  O3D   C3D  C4D   111.93  3.000
 EPU  H3D   C3D  C2D   112.12  3.000
 EPU  O3D   C3D  C2D   107.65  3.000
 EPU  C4D   C3D  C2D   101.79  3.000
 EPU  H4D   C4D  C5D   105.61  3.000
 EPU  H4D   C4D  O4D   109.23  3.000
 EPU  C5D   C4D  O4D   110.13  3.000
 EPU  H4D   C4D  C3D   109.40  3.000
 EPU  C5D   C4D  C3D   115.69  3.000
 EPU  O4D   C4D  C3D   106.69  3.000
 EPU  C4D   O4D  C1D   110.26  3.000
 EPU  HO3U  O3D  C3D   108.59  3.000
 EPU  H5'2  C5D  H5'1  108.40  3.000
 EPU  H5'2  C5D  O5D   110.62  3.000
 EPU  H5'1  C5D  O5D   109.60  3.000
 EPU  H5'2  C5D  C4D   108.69  3.000
 EPU  H5'1  C5D  C4D   110.00  3.000
 EPU  O5D   C5D  C4D   109.51  3.000
 EPU  PA    O5D  C5D   121.22  3.000
 EPU  O3A   PA   O2A   106.25  3.000
 EPU  O3A   PA   O1A   108.64  3.000
 EPU  O2A   PA   O1A   119.26  3.000
 EPU  O3A   PA   O5D   104.78  3.000
 EPU  O2A   PA   O5D    98.17  3.000
 EPU  O1A   PA   O5D   118.23  3.000
 EPU  HOA2  O2A  PA    114.83  3.000
 EPU  PB    O3A  PA    137.15  3.000
 EPU  O1    PB   O2B   101.82  3.000
 EPU  O1    PB   O1B   115.78  3.000
 EPU  O2B   PB   O1B   118.82  3.000
 EPU  O1    PB   O3A   103.45  3.000
 EPU  O2B   PB   O3A   102.66  3.000
 EPU  O1B   PB   O3A   112.34  3.000
 EPU  HOB2  O2B  PB    114.73  3.000
 EPU  H1    C1   O5    107.16  3.000
 EPU  H1    C1   O1    109.55  3.000
 EPU  O5    C1   O1    111.08  3.000
 EPU  H1    C1   C2    109.78  3.000
 EPU  O5    C1   C2    112.64  3.000
 EPU  O1    C1   C2    106.64  3.000
 EPU  H2    C2   N2    108.17  3.000
 EPU  H2    C2   C3    108.22  3.000
 EPU  N2    C2   C3    112.67  3.000
 EPU  H2    C2   C1    106.24  3.000
 EPU  N2    C2   C1    110.18  3.000
 EPU  C3    C2   C1    111.09  3.000
 EPU  H3    C3   O3    110.55  3.000
 EPU  H3    C3   C4    110.18  3.000
 EPU  O3    C3   C4    110.29  3.000
 EPU  H3    C3   C2    109.84  3.000
 EPU  O3    C3   C2    106.17  3.000
 EPU  C4    C3   C2    109.74  3.000
 EPU  H4    C4   O4    111.56  3.000
 EPU  H4    C4   C5    109.09  3.000
 EPU  O4    C4   C5    111.01  3.000
 EPU  H4    C4   C3    107.90  3.000
 EPU  O4    C4   C3    108.48  3.000
 EPU  C5    C4   C3    108.71  3.000
 EPU  H5    C5   O5    110.47  3.000
 EPU  H5    C5   C6    106.47  3.000
 EPU  O5    C5   C6    107.60  3.000
 EPU  H5    C5   C4    108.31  3.000
 EPU  O5    C5   C4    109.84  3.000
 EPU  C6    C5   C4    114.10  3.000
 EPU  H62   C6   H61   106.41  3.000
 EPU  H62   C6   O6    112.32  3.000
 EPU  H61   C6   O6    112.29  3.000
 EPU  H62   C6   C5    107.81  3.000
 EPU  H61   C6   C5    108.15  3.000
 EPU  O6    C6   C5    109.67  3.000
 EPU  O7    C7   N2    122.85  3.000
 EPU  O7    C7   C8    121.42  3.000
 EPU  N2    C7   C8    115.73  3.000
 EPU  H83   C8   H82   108.69  3.000
 EPU  H83   C8   H81   108.63  3.000
 EPU  H82   C8   H81   107.29  3.000
 EPU  H83   C8   C7    113.77  3.000
 EPU  H82   C8   C7    109.14  3.000
 EPU  H81   C8   C7    109.12  3.000
 EPU  HN2   N2   C7    118.25  3.000
 EPU  HN2   N2   C2    117.64  3.000
 EPU  C7    N2   C2    124.06  3.000
 EPU  C1    O1   PB    121.32  3.000
 EPU  C2E   O3   C3    121.97  3.000
 EPU  HO4   O4   C4    108.98  3.000
 EPU  C5    O5   C1    115.84  3.000
 EPU  HO6   O6   C6    108.40  3.000
 EPU  C2E   C1E  O2E   117.19  3.000
 EPU  C2E   C1E  O1E   122.22  3.000
 EPU  O2E   C1E  O1E   120.59  3.000
 EPU  HO2E  O2E  C1E   114.91  3.000
 EPU  C3E   C2E  C1E   120.34  3.000
 EPU  C3E   C2E  O3    128.44  3.000
 EPU  C1E   C2E  O3    111.22  3.000
 EPU  HE32  C3E  HE31  117.16  3.000
 EPU  HE32  C3E  C2E   119.42  3.000
 EPU  HE31  C3E  C2E   123.41  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
 EPU  CONST_01  C4U   N3U  C2U  N1U     0.00   0.0  0
 EPU  CONST_02  C5U   C4U  N3U  C2U     0.00   0.0  0
 EPU  CONST_03  C6U   N1U  C2U  N3U     0.00   0.0  0
 EPU  CONST_04  C1D   N1U  C2U  N3U   180.00   0.0  0
 EPU  CONST_05  O4U   C4U  N3U  C2U   180.00   0.0  0
 EPU  CONST_06  O2U   C2U  N3U  C4U   180.00   0.0  0
 EPU  CONST_07  O2U   C2U  N1U  C6U   180.00   0.0  0
 EPU  CONST_08  C1D   N1U  C2U  O2U     0.00   0.0  0
 EPU  CONST_09  HN3U  N3U  C2U  N1U   180.00   0.0  0
 EPU  CONST_10  HN3U  N3U  C4U  C5U   180.00   0.0  0
 EPU  CONST_11  HN3U  N3U  C2U  O2U     0.00   0.0  0
 EPU  CONST_12  HN3U  N3U  C4U  O4U     0.00   0.0  0
 EPU  CONST_13  C8    C7   N2   C2    180.00   0.0  0
 EPU  CONST_14  O7    C7   N2   C2      0.00   0.0  0
 EPU  CONST_15  HN2   N2   C7   C8      0.00   0.0  0
 EPU  CONST_16  HN2   N2   C7   O7    180.00   0.0  0
 EPU  CONST_17  HO2E  O2E  C1E  O1E   180.00   0.0  0
 EPU  CONST_18  HO2E  O2E  C1E  C2E     0.00   0.0  0
 EPU  Var_01    H5U   C5U  C6U  N1U  -179.77  30.0  1
 EPU  Var_02    H6U   C6U  N1U  C2U   178.85  30.0  1
 EPU  Var_03    H5U   C5U  C4U  N3U  -179.67  30.0  1
 EPU  Var_04    H6U   C6U  C5U  C4U  -179.61  30.0  1
 EPU  Var_05    H6U   C6U  N1U  C1D     0.82  30.0  1
 EPU  Var_06    H5U   C5U  C4U  O4U     0.33  30.0  1
 EPU  Var_07    PA    O5D  C5D  C4D  -166.99  30.0  3
 EPU  Var_08    C1    O1   PB   O3A   -84.87  30.0  3
 EPU  Var_09    C1    O1   PB   O1B    38.47  30.0  3
 EPU  Var_10    C1    O1   PB   O2B   168.86  30.0  3
 EPU  Var_11    C1E   C2E  O3   C3    162.06  30.0  3
 EPU  Var_12    C3E   C2E  O3   C3    -17.42  30.0  3
 EPU  Var_13    O1A   PA   O5D  C5D    53.18  30.0  3
 EPU  Var_14    O2A   PA   O5D  C5D  -177.22  30.0  3
 EPU  Var_15    O3A   PA   O5D  C5D   -67.93  30.0  3
 EPU  Var_16    PB    O3A  PA   O5D   -59.22  30.0  3
 EPU  Var_17    O1B   PB   O3A  PA    137.90  30.0  3
 EPU  Var_18    O2B   PB   O3A  PA      9.11  30.0  3
 EPU  Var_19    O1    PB   O3A  PA    -96.53  30.0  3
 EPU  Var_20    PB    O3A  PA   O1A   173.54  30.0  3
 EPU  Var_21    PB    O3A  PA   O2A    44.07  30.0  3
 EPU  Var_22    O1E   C1E  C2E  O3    164.03  30.0  2
 EPU  Var_23    O2E   C1E  C2E  O3    -15.70  30.0  2
 EPU  Var_24    C3E   C2E  C1E  O1E   -16.45  30.0  2
 EPU  Var_25    C3E   C2E  C1E  O2E   163.83  30.0  2
 EPU  Var_26    HE31  C3E  C2E  O3     -1.79   0.0  2
 EPU  Var_27    HE32  C3E  C2E  O3    178.57   0.0  2
 EPU  Var_28    HE31  C3E  C2E  C1E   178.78   0.0  2
 EPU  Var_29    HE32  C3E  C2E  C1E    -0.86   0.0  2
 EPU  Var_30    H5'1  C5D  O5D  PA     72.25  30.0  2
 EPU  Var_31    H5'2  C5D  O5D  PA    -47.22  30.0  2
 EPU  Var_32    H81   C8   C7   N2    122.81  30.0  3
 EPU  Var_33    H82   C8   C7   N2   -120.23  30.0  3
 EPU  Var_34    H83   C8   C7   N2      1.34  30.0  3
 EPU  Var_35    H81   C8   C7   O7    -57.15  30.0  3
 EPU  Var_36    H82   C8   C7   O7     59.81  30.0  3
 EPU  Var_37    H83   C8   C7   O7   -178.62  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
 EPU  chir_01  C1D  N1U  C2D  O4D  negativ
 EPU  chir_02  C2D  O2D  C3D  C1D  positiv
 EPU  chir_03  C3D  O3D  C2D  C4D  negativ
 EPU  chir_04  C4D  O4D  C3D  C5D  negativ
 EPU  chir_07  C1   C2   O1   O5   negativ
 EPU  chir_08  C2   N2   C3   C1   positiv
 EPU  chir_09  C3   O3   C4   C2   negativ
 EPU  chir_10  C4   O4   C3   C5   negativ
 EPU  chir_11  C5   O5   C4   C6   negativ
 EPU  chir_12  PA   O1A  O2A  O3A  both
 EPU  chir_13  PB   O2B  O1B  O3A  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
 EPU  plan-1  C2    0.020
 EPU  plan-1  C7    0.020
 EPU  plan-1  C8    0.020
 EPU  plan-1  N2    0.020
 EPU  plan-1  O7    0.020
 EPU  plan-1  HN2   0.020
 EPU  plan-2  O3    0.020
 EPU  plan-2  C1E   0.020
 EPU  plan-2  C2E   0.020
 EPU  plan-2  C3E   0.020
 EPU  plan-2  HE31  0.020
 EPU  plan-2  HE32  0.020
 EPU  plan-3  N1U   0.020
 EPU  plan-3  C2U   0.020
 EPU  plan-3  N3U   0.020
 EPU  plan-3  C4U   0.020
 EPU  plan-3  C5U   0.020
 EPU  plan-3  C6U   0.020
 EPU  plan-3  O2U   0.020
 EPU  plan-3  O4U   0.020
 EPU  plan-3  C1D   0.020
 EPU  plan-3  HN3U  0.020
 EPU  plan-4  C1E   0.020
 EPU  plan-4  O1E   0.020
 EPU  plan-4  O2E   0.020
 EPU  plan-4  C2E   0.020
 EPU  plan-4  HO2E  0.020

