# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jul  6 22:38:23 2020
#   Inital geometry file: a 179 line input string
#   Ligand name: 2-{[(2R,3R,4R,5R,6R)-3-(acetylamino)-2-{[(S)-{[(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
 UPN  UPN  '2-{[(2R,3R,4R,5R,6R)-3-(acetylamino)-2-{[(S)-{[(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)'  ligand  70  44  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_UPN
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
 UPN  C1    C  CH1    0   0.263  -2.3208   1.2786  -1.3351
 UPN  O1    O  O2     0  -0.590  -0.9537   1.2359  -1.0295
 UPN  C2    C  CH1    0  -0.111  -3.0733   0.3364  -0.3887
 UPN  N2    N  NH1    0  -0.683  -2.8166   0.6967   0.9779
 UPN  C3    C  CH1    0  -0.068  -2.6890  -1.1144  -0.6817
 UPN  O3    O  O2     0  -0.483  -3.4522  -1.9286   0.1722
 UPN  C4    C  CH1    0   0.004  -2.9443  -1.4231  -2.1585
 UPN  O4    O  OH1    0  -0.645  -4.3344  -1.3768  -2.3714
 UPN  C5    C  CH1    0  -0.057  -2.1831  -0.4044  -3.0105
 UPN  O5    O  O2     0  -0.559  -2.5309   0.9251  -2.6646
 UPN  C6    C  CH2    0  -0.255  -2.4662  -0.5820  -4.4868
 UPN  O6    O  OH1    0  -0.702  -1.5995   0.2495  -5.2198
 UPN  C7    C  C      0   0.464  -3.7758   0.9113   1.9005
 UPN  O7    O  O      0  -0.329  -4.9720   0.8623   1.6531
 UPN  C8    C  CH3    0  -0.815  -3.2448   1.2136   3.2804
 UPN  PA    P  P      0   1.337   0.4707   3.4342   2.1077
 UPN  PB    P  P      0   1.331  -0.0607   2.5789  -0.6678
 UPN  O1A   O  O      0  -0.822  -0.5324   3.5224   3.2118
 UPN  O1B   O  OP    -1  -0.801   1.3392   2.2711  -1.0988
 UPN  C1D   C  CR15   0   0.183   3.9567  -0.6791   1.4968
 UPN  C1E   C  C      0   0.314  -3.9615  -3.8791   1.4613
 UPN  O1E   O  OC    -1  -0.347  -3.5628  -4.9695   1.9102
 UPN  N1U   N  NT     0  -0.580   3.1268  -1.3849   0.5334
 UPN  O2A   O  OP    -1  -0.894   1.0525   4.6424   1.4476
 UPN  O2B   O  O      0  -0.827  -0.7828   3.7968  -1.1443
 UPN  C2D   C  CR15   0  -0.015   4.9361   0.2983   0.8517
 UPN  O2D   O  OH1    0  -0.570   6.0786  -0.3842   0.4289
 UPN  C2E   C  C      0   0.163  -3.0204  -3.1682   0.4803
 UPN  O2E   O  O      0  -0.715  -5.0330  -3.3043   1.7077
 UPN  C2U   C  C      0   0.736   3.2783  -2.7480   0.3681
 UPN  O2U   O  O      0  -0.467   4.0529  -3.4208   1.0155
 UPN  O3A   O  O2     0  -0.774  -0.1791   2.4397   0.9654
 UPN  C3D   C  CR15   0  -0.022   5.1581   1.2876   1.9977
 UPN  O3D   O  OH1    0  -0.619   6.0474   0.7603   2.9481
 UPN  C3E   C  C2     0  -0.678  -1.9174  -3.7562   0.0101
 UPN  N3U   N  NH1    0  -0.702   2.4787  -3.2943  -0.6021
 UPN  C4D   C  CR15   0  -0.003   3.7628   1.3568   2.6110
 UPN  O4D   O  O      0  -0.486   3.1419   0.0949   2.3290
 UPN  C4U   C  C      0   0.548   1.5614  -2.6507  -1.4194
 UPN  O4U   O  O      0  -0.491   0.9281  -3.2751  -2.2520
 UPN  C5D   C  CH2    0  -0.181   2.9397   2.5012   2.0565
 UPN  O5D   O  O2     0  -0.591   1.6750   2.4822   2.6844
 UPN  C5U   C  C1     0  -0.397   1.4609  -1.2382  -1.1628
 UPN  C6U   C  C1     0   0.049   2.2302  -0.6788  -0.2172
 UPN  H1    H  HCH1   0   0.253  -2.7143   2.2924  -1.2270
 UPN  H2    H  HCH1   0   0.303  -4.1409   0.4678  -0.5709
 UPN  HN2   H  HNH1   0   0.410  -1.8530   0.7975   1.2618
 UPN  H3    H  HCH1   0   0.343  -1.6169  -1.2415  -0.4770
 UPN  H4    H  HCH1   0   0.218  -2.5428  -2.4164  -2.3971
 UPN  HO4   H  HOH1   0   0.490  -4.5459  -1.8813  -3.1617
 UPN  H5    H  HCH1   0   0.337  -1.1093  -0.5792  -2.8525
 UPN  H6    H  HCH2   0   0.293  -2.3168  -1.6418  -4.7351
 UPN  H6A   H  HCH2   0   0.276  -3.5181  -0.3471  -4.6912
 UPN  HO6   H  HOH1   0   0.419  -1.8310   0.1739  -6.1496
 UPN  H8    H  HCH3   0   0.248  -2.3774   1.8743   3.2504
 UPN  H8A   H  HCH3   0   0.241  -4.0206   1.6711   3.8897
 UPN  H8B   H  HCH3   0   0.270  -2.9359   0.2857   3.7663
 UPN  H1D   H  HCR5   0   0.303   4.5021  -1.4396   2.0599
 UPN  H2D   H  HCR5   0   0.229   4.4523   0.8222   0.0168
 UPN  HO2D  H  HOH1   0   0.429   6.5477   0.1602  -0.2115
 UPN  H3D   H  HCR5   0   0.201   5.4927   2.2675   1.6328
 UPN  HO3D  H  HOH1   0   0.409   6.7988   0.3845   2.4739
 UPN  H3E   H  H      0   0.210  -1.2430  -3.3166  -0.7100
 UPN  H3EA  H  H      0   0.263  -1.6741  -4.7472   0.3582
 UPN  H4D   H  HCR5   0   0.277   3.8349   1.4685   3.6976
 UPN  H5D   H  HCH2   0   0.236   3.4694   3.4341   2.2769
 UPN  H5DA  H  HCH2   0   0.260   2.8498   2.4310   0.9670
 UPN  H5U   H  H      0   0.272   0.7731  -0.6262  -1.7231
 UPN  H6U   H  H      0   0.289   2.1541   0.3824  -0.0243
 UPN  HN3U  H  HNH1   0   0.410   2.5907  -4.2917  -0.7380

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
 UPN  C2   C1    single  1.533  0.020  1.533
 UPN  O1   C1    single  1.402  0.020  1.402
 UPN  C1   O5    single  1.392  0.020  1.392
 UPN  C1   H1    single  0.970  0.020  1.090
 UPN  O1   PB    single  1.653  0.020  1.653
 UPN  N2   C2    single  1.436  0.020  1.436
 UPN  C2   C3    single  1.529  0.020  1.529
 UPN  C2   H2    single  0.970  0.020  1.090
 UPN  C7   N2    single  1.348  0.020  1.348
 UPN  N2   HN2   single  0.860  0.020  1.020
 UPN  O3   C3    single  1.405  0.020  1.405
 UPN  C3   C4    single  1.530  0.020  1.530
 UPN  C3   H3    single  0.970  0.020  1.090
 UPN  C2E  O3    single  1.348  0.020  1.348
 UPN  C4   O4    single  1.407  0.020  1.407
 UPN  C4   C5    single  1.531  0.020  1.531
 UPN  C4   H4    single  0.970  0.020  1.090
 UPN  O4   HO4   single  0.850  0.020  0.980
 UPN  O5   C5    single  1.417  0.020  1.417
 UPN  C5   C6    single  1.514  0.020  1.514
 UPN  C5   H5    single  0.970  0.020  1.090
 UPN  C6   O6    single  1.407  0.020  1.407
 UPN  C6   H6    single  0.970  0.020  1.090
 UPN  C6   H6A   single  0.970  0.020  1.090
 UPN  O6   HO6   single  0.850  0.020  0.980
 UPN  C8   C7    single  1.509  0.020  1.509
 UPN  C7   O7    double  1.223  0.020  1.223
 UPN  C8   H8    single  0.970  0.020  1.090
 UPN  C8   H8A   single  0.970  0.020  1.090
 UPN  C8   H8B   single  0.970  0.020  1.090
 UPN  O3A  PA    single  1.648  0.020  1.648
 UPN  O1A  PA    deloc   1.494  0.020  1.494
 UPN  PA   O5D   single  1.640  0.020  1.640
 UPN  PA   O2A   deloc   1.495  0.020  1.495
 UPN  O2B  PB    deloc   1.494  0.020  1.494
 UPN  O1B  PB    deloc   1.497  0.020  1.497
 UPN  PB   O3A   single  1.643  0.020  1.643
 UPN  C2D  C1D   single  1.527  0.020  1.527
 UPN  N1U  C1D   single  1.454  0.020  1.454
 UPN  C1D  O4D   single  1.398  0.020  1.398
 UPN  C1D  H1D   single  0.970  0.020  1.090
 UPN  O2E  C1E   deloc   1.241  0.020  1.241
 UPN  O1E  C1E   deloc   1.245  0.020  1.245
 UPN  C1E  C2E   single  1.534  0.020  1.534
 UPN  C6U  N1U   single  1.366  0.020  1.366
 UPN  N1U  C2U   single  1.381  0.020  1.381
 UPN  O2D  C2D   single  1.396  0.020  1.396
 UPN  C2D  C3D   single  1.530  0.020  1.530
 UPN  C2D  H2D   single  0.970  0.020  1.090
 UPN  O2D  HO2D  single  0.850  0.020  0.980
 UPN  C2E  C3E   double  1.335  0.020  1.335
 UPN  N3U  C2U   single  1.371  0.020  1.371
 UPN  C2U  O2U   double  1.213  0.020  1.213
 UPN  C3D  C4D   single  1.526  0.020  1.526
 UPN  C3D  O3D   single  1.404  0.020  1.404
 UPN  C3D  H3D   single  0.970  0.020  1.090
 UPN  O3D  HO3D  single  0.850  0.020  0.980
 UPN  C3E  H3E   single  0.930  0.020  1.080
 UPN  C3E  H3EA  single  0.930  0.020  1.080
 UPN  C4U  N3U   single  1.387  0.020  1.387
 UPN  C5D  C4D   single  1.515  0.020  1.515
 UPN  C4D  O4D   single  1.434  0.020  1.434
 UPN  C4D  H4D   single  0.970  0.020  1.090
 UPN  C5U  C4U   single  1.439  0.020  1.439
 UPN  O4U  C4U   double  1.218  0.020  1.218
 UPN  O5D  C5D   single  1.412  0.020  1.412
 UPN  C5D  H5D   single  0.970  0.020  1.090
 UPN  C5D  H5DA  single  0.970  0.020  1.090
 UPN  C5U  C6U   double  1.341  0.020  1.341
 UPN  C5U  H5U   single  0.930  0.020  1.080
 UPN  C6U  H6U   single  0.930  0.020  1.080
 UPN  N3U  HN3U  single  0.860  0.020  1.020

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
 UPN  H1    C1   O5   106.01  3.000
 UPN  H1    C1   C2   109.42  3.000
 UPN  O5    C1   C2   111.07  3.000
 UPN  H1    C1   O1   110.97  3.000
 UPN  O5    C1   O1   110.36  3.000
 UPN  C2    C1   O1   108.99  3.000
 UPN  PB    O1   C1   123.36  3.000
 UPN  H2    C2   C3   109.16  3.000
 UPN  H2    C2   N2   107.67  3.000
 UPN  C3    C2   N2   112.05  3.000
 UPN  H2    C2   C1   107.65  3.000
 UPN  C3    C2   C1   109.97  3.000
 UPN  N2    C2   C1   110.21  3.000
 UPN  HN2   N2   C7   118.09  3.000
 UPN  HN2   N2   C2   117.59  3.000
 UPN  C7    N2   C2   124.33  3.000
 UPN  H3    C3   C4   108.62  3.000
 UPN  H3    C3   O3   110.47  3.000
 UPN  C4    C3   O3   112.27  3.000
 UPN  H3    C3   C2   108.62  3.000
 UPN  C4    C3   C2   109.53  3.000
 UPN  O3    C3   C2   107.26  3.000
 UPN  C2E   O3   C3   119.84  3.000
 UPN  H4    C4   C5   107.42  3.000
 UPN  H4    C4   O4   110.99  3.000
 UPN  C5    C4   O4   112.65  3.000
 UPN  H4    C4   C3   109.34  3.000
 UPN  C5    C4   C3   108.66  3.000
 UPN  O4    C4   C3   107.72  3.000
 UPN  HO4   O4   C4   108.94  3.000
 UPN  H5    C5   C6   107.71  3.000
 UPN  H5    C5   O5   110.72  3.000
 UPN  C6    C5   O5   107.59  3.000
 UPN  H5    C5   C4   107.45  3.000
 UPN  C6    C5   C4   111.83  3.000
 UPN  O5    C5   C4   111.49  3.000
 UPN  C5    O5   C1   115.75  3.000
 UPN  H6A   C6   H6   107.15  3.000
 UPN  H6A   C6   O6   111.54  3.000
 UPN  H6    C6   O6   111.62  3.000
 UPN  H6A   C6   C5   109.63  3.000
 UPN  H6    C6   C5   107.95  3.000
 UPN  O6    C6   C5   108.87  3.000
 UPN  HO6   O6   C6   108.00  3.000
 UPN  C8    C7   O7   122.50  3.000
 UPN  O7    C7   N2   123.46  3.000
 UPN  C8    C7   N2   114.04  3.000
 UPN  H8B   C8   H8A  108.07  3.000
 UPN  H8B   C8   H8   107.58  3.000
 UPN  H8A   C8   H8   109.14  3.000
 UPN  H8B   C8   C7   109.64  3.000
 UPN  H8A   C8   C7   110.21  3.000
 UPN  H8    C8   C7   112.08  3.000
 UPN  O5D   PA   O3A  100.54  3.000
 UPN  O5D   PA   O2A  109.80  3.000
 UPN  O3A   PA   O2A  109.58  3.000
 UPN  O2A   PA   O1A  122.68  3.000
 UPN  O5D   PA   O1A  105.51  3.000
 UPN  O3A   PA   O1A  106.44  3.000
 UPN  O3A   PB   O2B  110.57  3.000
 UPN  O3A   PB   O1B  109.64  3.000
 UPN  O2B   PB   O1B  121.86  3.000
 UPN  O3A   PB   O1    96.30  3.000
 UPN  O1B   PB   O1   105.97  3.000
 UPN  O2B   PB   O1   109.36  3.000
 UPN  H1D   C1D  O4D  111.69  3.000
 UPN  H1D   C1D  C2D  110.08  3.000
 UPN  O4D   C1D  C2D  105.72  3.000
 UPN  H1D   C1D  N1U  106.77  3.000
 UPN  O4D   C1D  N1U  109.29  3.000
 UPN  C2D   C1D  N1U  113.38  3.000
 UPN  O2E   C1E  C2E  116.24  3.000
 UPN  C2E   C1E  O1E  116.11  3.000
 UPN  O2E   C1E  O1E  127.65  3.000
 UPN  C6U   N1U  C2U  121.09  3.000
 UPN  C2U   N1U  C1D  119.71  3.000
 UPN  C6U   N1U  C1D  119.19  3.000
 UPN  H2D   C2D  C3D  108.96  3.000
 UPN  H2D   C2D  O2D  111.32  3.000
 UPN  C3D   C2D  O2D  115.09  3.000
 UPN  H2D   C2D  C1D  110.13  3.000
 UPN  C3D   C2D  C1D  100.98  3.000
 UPN  O2D   C2D  C1D  109.87  3.000
 UPN  HO2D  O2D  C2D  108.89  3.000
 UPN  C3E   C2E  C1E  121.85  3.000
 UPN  C3E   C2E  O3   126.08  3.000
 UPN  C1E   C2E  O3   112.07  3.000
 UPN  N3U   C2U  O2U  121.95  3.000
 UPN  O2U   C2U  N1U  123.60  3.000
 UPN  N3U   C2U  N1U  114.45  3.000
 UPN  PB    O3A  PA   127.54  3.000
 UPN  H3D   C3D  C4D  111.83  3.000
 UPN  H3D   C3D  O3D  111.53  3.000
 UPN  C4D   C3D  O3D  108.91  3.000
 UPN  H3D   C3D  C2D  111.86  3.000
 UPN  O3D   C3D  C2D  110.85  3.000
 UPN  C4D   C3D  C2D  101.41  3.000
 UPN  HO3D  O3D  C3D  107.87  3.000
 UPN  H3EA  C3E  H3E  116.64  3.000
 UPN  H3EA  C3E  C2E  118.52  3.000
 UPN  H3E   C3E  C2E  124.83  3.000
 UPN  HN3U  N3U  C4U  116.81  3.000
 UPN  HN3U  N3U  C2U  115.02  3.000
 UPN  C4U   N3U  C2U  128.16  3.000
 UPN  H4D   C4D  C5D  108.79  3.000
 UPN  H4D   C4D  O4D  108.26  3.000
 UPN  C5D   C4D  O4D  110.94  3.000
 UPN  H4D   C4D  C3D  110.09  3.000
 UPN  O4D   C4D  C3D  106.08  3.000
 UPN  C5D   C4D  C3D  112.59  3.000
 UPN  C4D   O4D  C1D  110.59  3.000
 UPN  C5U   C4U  O4U  126.06  3.000
 UPN  O4U   C4U  N3U  120.57  3.000
 UPN  C5U   C4U  N3U  113.36  3.000
 UPN  H5DA  C5D  H5D  107.13  3.000
 UPN  H5DA  C5D  O5D  111.58  3.000
 UPN  H5D   C5D  O5D  110.80  3.000
 UPN  H5DA  C5D  C4D  111.12  3.000
 UPN  H5D   C5D  C4D  107.88  3.000
 UPN  O5D   C5D  C4D  108.29  3.000
 UPN  C5D   O5D  PA   119.57  3.000
 UPN  H5U   C5U  C6U  119.72  3.000
 UPN  H5U   C5U  C4U  120.61  3.000
 UPN  C6U   C5U  C4U  119.67  3.000
 UPN  H6U   C6U  C5U  119.65  3.000
 UPN  H6U   C6U  N1U  117.10  3.000
 UPN  C5U   C6U  N1U  123.25  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
 UPN  CONST_01  N3U   C2U  N1U  C1D   180.00   0.0  0
 UPN  CONST_02  C4U   N3U  C2U  N1U     0.00   0.0  0
 UPN  CONST_03  C5U   C4U  N3U  C2U     0.00   0.0  0
 UPN  CONST_04  C6U   N1U  C2U  N3U     0.00   0.0  0
 UPN  CONST_05  O2U   C2U  N1U  C1D     0.00   0.0  0
 UPN  CONST_06  O4U   C4U  N3U  C2U   180.00   0.0  0
 UPN  CONST_07  C6U   N1U  C2U  O2U   180.00   0.0  0
 UPN  CONST_08  C4U   N3U  C2U  O2U   180.00   0.0  0
 UPN  CONST_09  HN3U  N3U  C2U  N1U   180.00   0.0  0
 UPN  CONST_10  C8    C7   N2   C2    180.00   0.0  0
 UPN  CONST_11  O7    C7   N2   C2      0.00   0.0  0
 UPN  CONST_12  HN2   N2   C7   O7    180.00   0.0  0
 UPN  Var_01    O2B   PB   O1   C1    -18.28  30.0  3
 UPN  Var_02    C1E   C2E  O3   C3    177.95  30.0  2
 UPN  Var_03    C4D   C5D  O5D  PA   -169.32  30.0  3
 UPN  Var_04    O2E   C1E  C2E  O3      7.95  30.0  2
 UPN  Var_05    O1A   PA   O3A  PB    142.72  30.0  3
 UPN  Var_06    H3E   C3E  C2E  O3     -2.13   0.0  2
 UPN  Var_07    H8    C8   C7   N2     40.73  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
 UPN  chir_01  C1   C2   O1   O5   negativ
 UPN  chir_02  C2   N2   C3   C1   positiv
 UPN  chir_03  C3   O3   C4   C2   negativ
 UPN  chir_04  C4   O4   C3   C5   positiv
 UPN  chir_05  C5   O5   C4   C6   negativ
 UPN  chir_08  C1D  C2D  N1U  O4D  positiv
 UPN  chir_09  C2D  O2D  C3D  C1D  positiv
 UPN  chir_10  C3D  O3D  C4D  C2D  positiv
 UPN  chir_11  C4D  O4D  C3D  C5D  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
 UPN  plan-1  O3    0.020
 UPN  plan-1  C1E   0.020
 UPN  plan-1  C2E   0.020
 UPN  plan-1  C3E   0.020
 UPN  plan-1  H3E   0.020
 UPN  plan-1  H3EA  0.020
 UPN  plan-2  C2    0.020
 UPN  plan-2  N2    0.020
 UPN  plan-2  C7    0.020
 UPN  plan-2  O7    0.020
 UPN  plan-2  C8    0.020
 UPN  plan-2  HN2   0.020
 UPN  plan-3  C1D   0.020
 UPN  plan-3  N1U   0.020
 UPN  plan-3  C2U   0.020
 UPN  plan-3  O2U   0.020
 UPN  plan-3  N3U   0.020
 UPN  plan-3  C4U   0.020
 UPN  plan-3  O4U   0.020
 UPN  plan-3  C5U   0.020
 UPN  plan-3  C6U   0.020
 UPN  plan-3  H5U   0.020
 UPN  plan-3  H6U   0.020
 UPN  plan-3  HN3U  0.020
 UPN  plan-4  C1E   0.020
 UPN  plan-4  O1E   0.020
 UPN  plan-4  C2E   0.020
 UPN  plan-4  O2E   0.020

