# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jul  4 05:16:15 2020
#   Inital geometry file: a 181 line input string
#   Ligand name: (2R)-2-{[(2R,3R,4R,5S,6R)-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-3-[(hydroxyacetyl)amino]-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoic acid (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](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)[C@@H]1NC(=O)CO)C(O)=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
 UPM  UPM  '(2R)-2-{[(2R,3R,4R,5S,6R)-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-3-[(hydroxyacetyl)amino]-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoic acid (non-preferred name)'  ligand  73  45  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_UPM
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
 UPM  N1    N  NR6    0  -0.562   6.2124  -1.1520  -0.4509
 UPM  C2    C  CR6    0   0.737   7.0044  -1.5962  -1.4914
 UPM  N3    N  NR16   0  -0.735   6.9318  -2.9448  -1.7243
 UPM  C4    C  CR6    0   0.571   6.1719  -3.8914  -1.0548
 UPM  C5    C  CR16   0  -0.512   5.3686  -3.3349   0.0065
 UPM  C6    C  CR16   0   0.106   5.4217  -2.0172   0.2519
 UPM  O2    O  OC     0  -0.476   7.7107  -0.8664  -2.1545
 UPM  O4    O  OC     0  -0.462   6.2169  -5.0634  -1.3779
 UPM  PA    P  P      0   1.345   1.3415   3.1956  -0.1202
 UPM  O1A   O  O      0  -0.795   1.0572   4.2115   0.9406
 UPM  O2A   O  OP    -1  -0.797   1.7115   3.6246  -1.5046
 UPM  O3A   O  O2     0  -0.732   0.1482   2.0685  -0.1732
 UPM  PB    P  P      0   1.331  -1.1852   2.2141  -1.1145
 UPM  O1B   O  O      0  -0.790  -1.6599   3.6304  -1.1483
 UPM  O2B   O  OP    -1  -0.782  -1.0078   1.4386  -2.3796
 UPM  C1'   C  CH1    0   0.195   6.1910   0.2667  -0.1147
 UPM  C2'   C  CH1    0  -0.050   6.7807   0.5735   1.2645
 UPM  O2'   O  OH1    0  -0.652   8.1630   0.7392   1.1595
 UPM  C3'   C  CH1    0  -0.030   6.0014   1.8333   1.6453
 UPM  O3'   O  OH1    0  -0.668   6.4990   2.9530   0.9612
 UPM  C4'   C  CH1    0  -0.022   4.6258   1.4661   1.1137
 UPM  O4'   O  O2     0  -0.495   4.8675   0.7144  -0.0830
 UPM  C5'   C  CH2    0  -0.140   3.7151   2.6328   0.8186
 UPM  O5'   O  O2     0  -0.619   2.4529   2.1204   0.4491
 UPM  C18   C  CH1    0  -0.080  -7.1478  -1.7564  -0.9341
 UPM  C19   C  C      0   0.387  -6.8680  -1.8904  -2.4510
 UPM  O18   O  O      0  -0.593  -5.6857  -1.8649  -2.8359
 UPM  C20   C  CH3    0  -0.684  -7.7147  -3.0545  -0.3802
 UPM  C1D   C  CH1    0   0.323  -3.4897   1.2821  -0.3112
 UPM  O1D   O  O2     0  -0.615  -2.1308   1.3296  -0.0783
 UPM  C2D   C  CH1    0  -0.180  -3.9933  -0.1599  -0.1961
 UPM  N2D   N  NH1    0  -0.623  -3.5390  -0.7794   1.0214
 UPM  C7D   C  C      0   0.503  -2.5598  -1.6952   1.0781
 UPM  O7D   O  O      0  -0.492  -1.9994  -2.1745   0.1079
 UPM  C8D   C  CH2    0  -0.274  -2.2016  -2.0966   2.5012
 UPM  C3D   C  CH1    0   0.068  -5.5169  -0.1510  -0.3212
 UPM  O3D   O  O2     0  -0.493  -5.9938  -1.4540  -0.1791
 UPM  C4D   C  CH1    0  -0.012  -6.1644   0.8223   0.6661
 UPM  O4D   O  OH1    0  -0.670  -6.0213   0.3062   1.9704
 UPM  C5D   C  CH1    0  -0.004  -5.4964   2.1907   0.4933
 UPM  O5D   O  O2     0  -0.488  -4.0988   2.0948   0.6571
 UPM  C6D   C  CH2    0  -0.170  -6.0247   3.2170   1.4717
 UPM  O6D   O  OH1    0  -0.666  -5.5402   4.4876   1.1116
 UPM  O1    O  OC    -1  -0.620  -7.8879  -2.0341  -3.1559
 UPM  OXT   O  OH1    0  -0.659  -1.2827  -3.1489   2.4581
 UPM  HN3   H  HNR6   0   0.427   7.5093  -3.2805  -2.4856
 UPM  H5    H  HCR6   0   0.294   4.7257  -3.9780   0.5866
 UPM  H6    H  HCR6   0   0.325   4.8169  -1.5783   1.0325
 UPM  H1'   H  HCH1   0   0.277   6.7609   0.7799  -0.8909
 UPM  H2'   H  HCH1   0   0.256   6.5250  -0.2262   1.9725
 UPM  HO'2  H  HOH1   0   0.470   8.5556   0.6285   2.0309
 UPM  H3'   H  HCH1   0   0.254   5.9749   1.9933   2.7304
 UPM  HO'3  H  HOH1   0   0.452   7.4603   2.9445   1.0392
 UPM  H4'   H  HCH1   0   0.243   4.1334   0.8200   1.8534
 UPM  H5'1  H  HCH2   0   0.217   4.1448   3.2519   0.0252
 UPM  H5'2  H  HCH2   0   0.218   3.6434   3.2499   1.7223
 UPM  H18   H  HCH1   0   0.198  -7.9076  -0.9704  -0.8034
 UPM  H201  H  HCH3   0   0.227  -7.9656  -2.9545   0.6767
 UPM  H202  H  HCH3   0   0.227  -8.6195  -3.3303  -0.9175
 UPM  H203  H  HCH3   0   0.221  -6.9978  -3.8719  -0.4831
 UPM  H1D   H  HCH1   0   0.190  -3.7574   1.6538  -1.3173
 UPM  H2D   H  HCH1   0   0.270  -3.5960  -0.7312  -1.0357
 UPM  HND2  H  HNH1   0   0.396  -3.9520  -0.4575   1.8837
 UPM  H8D1  H  HCH2   0   0.234  -1.8005  -1.2094   3.0106
 UPM  H8D2  H  HCH2   0   0.228  -3.1240  -2.3669   3.0326
 UPM  H3D   H  HCH1   0   0.228  -5.7313   0.2441  -1.3233
 UPM  H4D   H  HCH1   0   0.233  -7.2267   0.9356   0.4058
 UPM  HOD4  H  HOH1   0   0.460  -6.5924   0.7936   2.5713
 UPM  H5D   H  HCH1   0   0.217  -5.7364   2.5385  -0.5260
 UPM  H6D1  H  HCH2   0   0.203  -7.1224   3.1785   1.4409
 UPM  H6D2  H  HCH2   0   0.201  -5.7202   2.9456   2.4904
 UPM  HOD6  H  HOH1   0   0.456  -5.8358   5.1169   1.7754
 UPM  HXT   H  HOH1   0   0.459  -1.0673  -3.3845   3.3648

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
 UPM  N1   C2    aromatic  1.381  0.020  1.381
 UPM  N1   C6    aromatic  1.367  0.020  1.367
 UPM  N1   C1'   single    1.458  0.020  1.458
 UPM  C2   N3    aromatic  1.370  0.020  1.370
 UPM  C2   O2    double    1.213  0.020  1.213
 UPM  N3   C4    aromatic  1.386  0.020  1.386
 UPM  N3   HN3   single    0.860  0.020  1.020
 UPM  C4   C5    aromatic  1.443  0.020  1.443
 UPM  C4   O4    double    1.217  0.020  1.217
 UPM  C5   C6    aromatic  1.341  0.020  1.341
 UPM  C5   H5    single    0.930  0.020  1.080
 UPM  C6   H6    single    0.930  0.020  1.080
 UPM  PA   O1A   deloc     1.496  0.020  1.496
 UPM  PA   O2A   deloc     1.496  0.020  1.496
 UPM  PA   O3A   single    1.642  0.020  1.642
 UPM  PA   O5'   single    1.648  0.020  1.648
 UPM  O3A  PB    single    1.639  0.020  1.639
 UPM  PB   O1B   deloc     1.494  0.020  1.494
 UPM  PB   O2B   deloc     1.494  0.020  1.494
 UPM  PB   O1D   single    1.658  0.020  1.658
 UPM  C1'  C2'   single    1.531  0.020  1.531
 UPM  C1'  O4'   single    1.398  0.020  1.398
 UPM  C1'  H1'   single    0.970  0.020  1.090
 UPM  C2'  O2'   single    1.396  0.020  1.396
 UPM  C2'  C3'   single    1.530  0.020  1.530
 UPM  C2'  H2'   single    0.970  0.020  1.090
 UPM  O2'  HO'2  single    0.850  0.020  0.980
 UPM  C3'  O3'   single    1.403  0.020  1.403
 UPM  C3'  C4'   single    1.520  0.020  1.520
 UPM  C3'  H3'   single    0.970  0.020  1.090
 UPM  O3'  HO'3  single    0.850  0.020  0.980
 UPM  C4'  O4'   single    1.434  0.020  1.434
 UPM  C4'  C5'   single    1.509  0.020  1.509
 UPM  C4'  H4'   single    0.970  0.020  1.090
 UPM  C5'  O5'   single    1.411  0.020  1.411
 UPM  C5'  H5'1  single    0.970  0.020  1.090
 UPM  C5'  H5'2  single    0.970  0.020  1.090
 UPM  C18  C19   single    1.548  0.020  1.548
 UPM  C18  C20   single    1.521  0.020  1.521
 UPM  C18  O3D   single    1.412  0.020  1.412
 UPM  C18  H18   single    0.970  0.020  1.090
 UPM  C19  O18   deloc     1.244  0.020  1.244
 UPM  C19  O1    deloc     1.248  0.020  1.248
 UPM  C20  H201  single    0.970  0.020  1.090
 UPM  C20  H202  single    0.970  0.020  1.090
 UPM  C20  H203  single    0.970  0.020  1.090
 UPM  C1D  O1D   single    1.380  0.020  1.380
 UPM  C1D  C2D   single    1.532  0.020  1.532
 UPM  C1D  O5D   single    1.403  0.020  1.403
 UPM  C1D  H1D   single    0.970  0.020  1.090
 UPM  C2D  N2D   single    1.440  0.020  1.440
 UPM  C2D  C3D   single    1.529  0.020  1.529
 UPM  C2D  H2D   single    0.970  0.020  1.090
 UPM  N2D  C7D   single    1.342  0.020  1.342
 UPM  N2D  HND2  single    0.860  0.020  1.020
 UPM  C7D  O7D   double    1.219  0.020  1.219
 UPM  C7D  C8D   single    1.521  0.020  1.521
 UPM  C8D  OXT   single    1.398  0.020  1.398
 UPM  C8D  H8D1  single    0.970  0.020  1.090
 UPM  C8D  H8D2  single    0.970  0.020  1.090
 UPM  C3D  O3D   single    1.395  0.020  1.395
 UPM  C3D  C4D   single    1.530  0.020  1.530
 UPM  C3D  H3D   single    0.970  0.020  1.090
 UPM  C4D  O4D   single    1.410  0.020  1.410
 UPM  C4D  C5D   single    1.532  0.020  1.532
 UPM  C4D  H4D   single    0.970  0.020  1.090
 UPM  O4D  HOD4  single    0.850  0.020  0.980
 UPM  C5D  O5D   single    1.410  0.020  1.410
 UPM  C5D  C6D   single    1.513  0.020  1.513
 UPM  C5D  H5D   single    0.970  0.020  1.090
 UPM  C6D  O6D   single    1.407  0.020  1.407
 UPM  C6D  H6D1  single    0.970  0.020  1.090
 UPM  C6D  H6D2  single    0.970  0.020  1.090
 UPM  O6D  HOD6  single    0.850  0.020  0.980
 UPM  OXT  HXT   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
 UPM  C1'   N1   C6    119.27  3.000
 UPM  C1'   N1   C2    119.67  3.000
 UPM  C6    N1   C2    121.04  3.000
 UPM  O2    C2   N3    122.01  3.000
 UPM  O2    C2   N1    123.53  3.000
 UPM  N3    C2   N1    114.46  3.000
 UPM  HN3   N3   C4    116.69  3.000
 UPM  HN3   N3   C2    115.07  3.000
 UPM  C4    N3   C2    128.24  3.000
 UPM  O4    C4   C5    125.99  3.000
 UPM  O4    C4   N3    120.62  3.000
 UPM  C5    C4   N3    113.39  3.000
 UPM  H5    C5   C6    120.73  3.000
 UPM  H5    C5   C4    119.83  3.000
 UPM  C6    C5   C4    119.44  3.000
 UPM  H6    C6   C5    120.59  3.000
 UPM  H6    C6   N1    115.99  3.000
 UPM  C5    C6   N1    123.42  3.000
 UPM  O5'   PA   O3A    93.06  3.000
 UPM  O5'   PA   O2A   109.88  3.000
 UPM  O3A   PA   O2A   110.28  3.000
 UPM  O5'   PA   O1A   109.04  3.000
 UPM  O3A   PA   O1A   110.54  3.000
 UPM  O2A   PA   O1A   120.56  3.000
 UPM  PB    O3A  PA    123.29  3.000
 UPM  O1D   PB   O2B   108.65  3.000
 UPM  O1D   PB   O1B   109.79  3.000
 UPM  O2B   PB   O1B   120.70  3.000
 UPM  O1D   PB   O3A    93.31  3.000
 UPM  O2B   PB   O3A   110.09  3.000
 UPM  O1B   PB   O3A   110.84  3.000
 UPM  H1'   C1'  O4'   111.11  3.000
 UPM  H1'   C1'  C2'   110.20  3.000
 UPM  O4'   C1'  C2'   106.27  3.000
 UPM  H1'   C1'  N1    106.61  3.000
 UPM  O4'   C1'  N1    109.32  3.000
 UPM  C2'   C1'  N1    113.39  3.000
 UPM  H2'   C2'  C3'   108.70  3.000
 UPM  H2'   C2'  O2'   111.44  3.000
 UPM  C3'   C2'  O2'   115.18  3.000
 UPM  H2'   C2'  C1'   110.19  3.000
 UPM  C3'   C2'  C1'   101.13  3.000
 UPM  O2'   C2'  C1'   109.72  3.000
 UPM  HO'2  O2'  C2'   108.80  3.000
 UPM  H3'   C3'  C4'   111.06  3.000
 UPM  H3'   C3'  O3'   111.98  3.000
 UPM  C4'   C3'  O3'   110.08  3.000
 UPM  H3'   C3'  C2'   112.25  3.000
 UPM  C4'   C3'  C2'   100.09  3.000
 UPM  O3'   C3'  C2'   110.80  3.000
 UPM  HO'3  O3'  C3'   107.88  3.000
 UPM  H4'   C4'  C5'   108.41  3.000
 UPM  H4'   C4'  O4'   109.22  3.000
 UPM  C5'   C4'  O4'   110.11  3.000
 UPM  H4'   C4'  C3'   108.20  3.000
 UPM  C5'   C4'  C3'   115.33  3.000
 UPM  O4'   C4'  C3'   105.43  3.000
 UPM  C4'   O4'  C1'   110.28  3.000
 UPM  H5'2  C5'  H5'1  107.74  3.000
 UPM  H5'2  C5'  O5'   111.20  3.000
 UPM  H5'1  C5'  O5'   111.51  3.000
 UPM  H5'2  C5'  C4'   108.26  3.000
 UPM  H5'1  C5'  C4'   110.01  3.000
 UPM  O5'   C5'  C4'   108.07  3.000
 UPM  C5'   O5'  PA    117.18  3.000
 UPM  H18   C18  O3D   110.35  3.000
 UPM  H18   C18  C20   107.99  3.000
 UPM  O3D   C18  C20   107.02  3.000
 UPM  H18   C18  C19   107.63  3.000
 UPM  O3D   C18  C19   113.25  3.000
 UPM  C20   C18  C19   110.50  3.000
 UPM  O1    C19  O18   127.19  3.000
 UPM  O1    C19  C18   114.56  3.000
 UPM  O18   C19  C18   118.24  3.000
 UPM  H203  C20  H202  108.04  3.000
 UPM  H203  C20  H201  108.11  3.000
 UPM  H202  C20  H201  108.09  3.000
 UPM  H203  C20  C18   111.09  3.000
 UPM  H202  C20  C18   110.28  3.000
 UPM  H201  C20  C18   111.12  3.000
 UPM  H1D   C1D  O5D   109.16  3.000
 UPM  H1D   C1D  C2D   107.78  3.000
 UPM  O5D   C1D  C2D   110.53  3.000
 UPM  H1D   C1D  O1D   112.37  3.000
 UPM  O5D   C1D  O1D   106.93  3.000
 UPM  C2D   C1D  O1D   110.09  3.000
 UPM  C1D   O1D  PB    118.33  3.000
 UPM  H2D   C2D  C3D   107.65  3.000
 UPM  H2D   C2D  N2D   108.11  3.000
 UPM  C3D   C2D  N2D   112.72  3.000
 UPM  H2D   C2D  C1D   108.40  3.000
 UPM  C3D   C2D  C1D   108.42  3.000
 UPM  N2D   C2D  C1D   111.40  3.000
 UPM  HND2  N2D  C7D   118.71  3.000
 UPM  HND2  N2D  C2D   117.16  3.000
 UPM  C7D   N2D  C2D   124.03  3.000
 UPM  C8D   C7D  O7D   122.18  3.000
 UPM  C8D   C7D  N2D   113.04  3.000
 UPM  O7D   C7D  N2D   124.77  3.000
 UPM  H8D2  C8D  H8D1  106.31  3.000
 UPM  H8D2  C8D  OXT   112.44  3.000
 UPM  H8D1  C8D  OXT   112.47  3.000
 UPM  H8D2  C8D  C7D   108.64  3.000
 UPM  H8D1  C8D  C7D   107.85  3.000
 UPM  OXT   C8D  C7D   108.94  3.000
 UPM  H3D   C3D  C4D   106.10  3.000
 UPM  H3D   C3D  O3D   111.24  3.000
 UPM  C4D   C3D  O3D   112.57  3.000
 UPM  H3D   C3D  C2D   105.74  3.000
 UPM  C4D   C3D  C2D   111.88  3.000
 UPM  O3D   C3D  C2D   109.08  3.000
 UPM  C3D   O3D  C18   115.16  3.000
 UPM  H4D   C4D  C5D   107.60  3.000
 UPM  H4D   C4D  O4D   110.78  3.000
 UPM  C5D   C4D  O4D   112.76  3.000
 UPM  H4D   C4D  C3D   108.76  3.000
 UPM  C5D   C4D  C3D   108.10  3.000
 UPM  O4D   C4D  C3D   108.73  3.000
 UPM  HOD4  O4D  C4D   109.41  3.000
 UPM  H5D   C5D  C6D   107.91  3.000
 UPM  H5D   C5D  O5D   110.13  3.000
 UPM  C6D   C5D  O5D   108.48  3.000
 UPM  H5D   C5D  C4D   106.91  3.000
 UPM  C6D   C5D  C4D   112.37  3.000
 UPM  O5D   C5D  C4D   110.98  3.000
 UPM  C5D   O5D  C1D   112.92  3.000
 UPM  H6D2  C6D  H6D1  107.13  3.000
 UPM  H6D2  C6D  O6D   111.43  3.000
 UPM  H6D1  C6D  O6D   111.63  3.000
 UPM  H6D2  C6D  C5D   109.60  3.000
 UPM  H6D1  C6D  C5D   107.87  3.000
 UPM  O6D   C6D  C5D   109.08  3.000
 UPM  HOD6  O6D  C6D   107.98  3.000
 UPM  HXT   OXT  C8D   107.62  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
 UPM  CONST_01  C4    N3   C2   N1      0.00   0.0  0
 UPM  CONST_02  C4    C5   C6   N1      0.00   0.0  0
 UPM  CONST_03  C5    C6   N1   C2      0.00   0.0  0
 UPM  CONST_04  C5    C4   N3   C2      0.00   0.0  0
 UPM  CONST_05  C6    N1   C2   N3      0.00   0.0  0
 UPM  CONST_06  C6    C5   C4   N3      0.00   0.0  0
 UPM  CONST_07  C1'   N1   C2   N3    180.00   0.0  0
 UPM  CONST_08  C1'   N1   C6   C5    180.00   0.0  0
 UPM  CONST_09  O4    C4   N3   C2    180.00   0.0  0
 UPM  CONST_10  O2    C2   N3   C4    180.00   0.0  0
 UPM  CONST_11  O2    C2   N1   C6    180.00   0.0  0
 UPM  CONST_12  O4    C4   C5   C6    180.00   0.0  0
 UPM  CONST_13  C1'   N1   C2   O2      0.00   0.0  0
 UPM  CONST_14  HN3   N3   C2   N1    180.00   0.0  0
 UPM  CONST_15  H5    C5   C6   N1    180.00   0.0  0
 UPM  CONST_16  H6    C6   N1   C2    180.00   0.0  0
 UPM  CONST_17  O7D   C7D  N2D  C2D     0.00   0.0  0
 UPM  CONST_18  C8D   C7D  N2D  C2D   180.00   0.0  0
 UPM  CONST_19  HND2  N2D  C7D  O7D   180.00   0.0  0
 UPM  Var_01    C4'   C5'  O5'  PA   -171.90  30.0  1
 UPM  Var_02    O1B   PB   O3A  PA    -38.17  30.0  3
 UPM  Var_03    O5'   PA   O3A  PB   -158.37  30.0  1
 UPM  Var_04    OXT   C8D  C7D  N2D   173.73  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
 UPM  chir_03  C1'  N1   C2'  O4'  positiv
 UPM  chir_04  C2'  O2'  C3'  C1'  negativ
 UPM  chir_05  C3'  O3'  C2'  C4'  positiv
 UPM  chir_06  C4'  O4'  C3'  C5'  negativ
 UPM  chir_07  C18  C19  C20  O3D  negativ
 UPM  chir_08  C1D  O1D  O5D  C2D  positiv
 UPM  chir_09  C2D  N2D  C3D  C1D  negativ
 UPM  chir_10  C3D  O3D  C4D  C2D  negativ
 UPM  chir_11  C4D  O4D  C3D  C5D  positiv
 UPM  chir_12  C5D  O5D  C4D  C6D  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
 UPM  plan-1  C18   0.020
 UPM  plan-1  C19   0.020
 UPM  plan-1  O18   0.020
 UPM  plan-1  O1    0.020
 UPM  plan-2  N1    0.020
 UPM  plan-2  C2    0.020
 UPM  plan-2  N3    0.020
 UPM  plan-2  C4    0.020
 UPM  plan-2  C5    0.020
 UPM  plan-2  C6    0.020
 UPM  plan-2  O2    0.020
 UPM  plan-2  O4    0.020
 UPM  plan-2  C1'   0.020
 UPM  plan-2  HN3   0.020
 UPM  plan-2  H5    0.020
 UPM  plan-2  H6    0.020
 UPM  plan-3  C2D   0.020
 UPM  plan-3  N2D   0.020
 UPM  plan-3  C7D   0.020
 UPM  plan-3  O7D   0.020
 UPM  plan-3  C8D   0.020
 UPM  plan-3  HND2  0.020

