# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 26 15:14:51 2022
#   Inital geometry file: a 171 line input string
#   Ligand name: (2R,3R,4S,5S,6R)-3,5-bis(acetylamino)-4-hydroxy-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1O[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](NC(C)=O)[C@@H](O)[C@@H]1NC(C)=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
 XQA  XQA  '(2R,3R,4S,5S,6R)-3,5-bis(acetylamino)-4-hydroxy-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)'  ligand  69  41  .  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_XQA
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
 XQA  O74  O  O      0  -0.496   -5.1448  -14.1504  16.3136
 XQA  C74  C  C      0   0.518   -5.4825  -14.5713  17.4108
 XQA  C84  C  CH3    0  -0.778   -4.5514  -14.5112  18.5975
 XQA  N4A  N  NH1    0  -0.628   -6.6965  -15.0965  17.6629
 XQA  C4'  C  CH1    0  -0.140   -7.7268  -15.2950  16.6744
 XQA  C3'  C  CH1    0   0.065   -7.8545  -16.7807  16.3164
 XQA  O3'  O  OH1    0  -0.648   -6.6615  -17.3029  15.7949
 XQA  C5'  C  CH1    0   0.050   -9.0598  -14.7263  17.1850
 XQA  C6'  C  CH3    0  -0.683   -9.0152  -13.2213  17.3507
 XQA  O5'  O  O2     0  -0.492  -10.1041  -15.0154  16.2684
 XQA  C1'  C  CH1    0   0.279  -10.3049  -16.3654  15.9811
 XQA  C2'  C  CH1    0  -0.156   -9.0409  -16.9705  15.3668
 XQA  N2'  N  NH1    0  -0.669   -9.2506  -18.3488  15.0177
 XQA  C7'  C  C      0   0.487   -8.8253  -18.8817  13.8586
 XQA  C8'  C  CH3    0  -0.784   -9.0657  -20.3694  13.7328
 XQA  O7'  O  O      0  -0.508   -8.2792  -18.2397  12.9684
 XQA  O1'  O  O2     0  -0.638  -10.6188  -17.0908  17.1322
 XQA  PB   P  P      0   1.361  -12.1678  -17.3920  17.6214
 XQA  O2B  O  OP    -1  -0.776  -12.0570  -17.7218  19.0716
 XQA  O1B  O  O      0  -0.779  -13.0865  -16.3393  17.0947
 XQA  O3A  O  O2     0  -0.748  -12.5239  -18.7447  16.7463
 XQA  PA   P  P      0   1.397  -11.8648  -20.2450  16.7873
 XQA  O2A  O  O      0  -0.775  -12.5537  -21.0125  15.7068
 XQA  O1A  O  OP    -1  -0.773  -10.3660  -20.1577  16.8607
 XQA  O5B  O  O2     0  -0.608  -12.2971  -20.8037  18.2621
 XQA  C5B  C  CH2    0  -0.177  -13.6458  -21.0219  18.6044
 XQA  C4B  C  CH1    0  -0.024  -13.6442  -21.9624  19.7995
 XQA  C2B  C  CH1    0  -0.039  -13.2040  -23.3937  19.4605
 XQA  O3B  O  OH1    0  -0.666  -12.5954  -24.0395  20.5494
 XQA  C3B  C  CH1    0  -0.004  -14.5476  -24.0636  19.2111
 XQA  O2'  O  OH1    0  -0.647  -14.4899  -25.4507  19.3067
 XQA  C1B  C  CH1    0   0.172  -15.4012  -23.3923  20.2928
 XQA  O4B  O  O2     0  -0.495  -14.9706  -22.0599  20.3253
 XQA  N1   N  NR6    0  -0.569  -16.8311  -23.4217  20.0347
 XQA  C2   C  CR6    0   0.734  -17.6628  -24.0984  20.9102
 XQA  O2   O  O      0  -0.467  -17.2653  -24.6804  21.8959
 XQA  C6   C  CR16   0   0.100  -17.3399  -22.7634  18.9487
 XQA  C5   C  CR16   0  -0.510  -18.6454  -22.7444  18.6418
 XQA  C4   C  CR6    0   0.567  -19.5863  -23.4406  19.4859
 XQA  O4   O  O      0  -0.451  -20.7880  -23.5061  19.3167
 XQA  N3   N  NR16   0  -0.735  -18.9902  -24.0660  20.5715
 XQA  H1   H  HCH3   0   0.262   -3.6226  -15.0265  18.3539
 XQA  H2   H  HCH3   0   0.264   -4.2986  -13.4709  18.8037
 XQA  H3   H  HCH3   0   0.247   -4.9623  -14.9504  19.5046
 XQA  H4   H  HNH1   0   0.397   -6.8741  -15.4648  18.5850
 XQA  H5   H  HCH1   0   0.256   -7.4379  -14.7407  15.7758
 XQA  H6   H  HCH1   0   0.230   -8.0409  -17.3448  17.2366
 XQA  H7   H  HOH1   0   0.440   -6.4784  -16.8751  14.9511
 XQA  H8   H  HCH1   0   0.218   -9.2808  -15.1837  18.1595
 XQA  H9   H  HCH3   0   0.242   -9.9733  -12.8436  17.7081
 XQA  H10  H  HCH3   0   0.235   -8.2562  -12.9404  18.0789
 XQA  H11  H  HCH3   0   0.227   -8.7793  -12.7279  16.4063
 XQA  H12  H  HCH1   0   0.238  -11.1190  -16.3931  15.2500
 XQA  H13  H  HCH1   0   0.255   -8.8375  -16.4167  14.4451
 XQA  H14  H  HNH1   0   0.437   -9.6434  -18.9802  15.7283
 XQA  H15  H  HCH3   0   0.246   -8.9462  -20.6826  12.6985
 XQA  H16  H  HCH3   0   0.257   -8.3408  -20.9144  14.3402
 XQA  H17  H  HCH3   0   0.251  -10.0566  -20.6540  14.0827
 XQA  H20  H  HCH2   0   0.229  -14.1349  -20.0820  18.8817
 XQA  H21  H  HCH2   0   0.213  -14.2128  -21.4555  17.7719
 XQA  H22  H  HCH1   0   0.253  -12.9921  -21.5378  20.5711
 XQA  H23  H  HCH1   0   0.254  -12.5653  -23.4140  18.5699
 XQA  H24  H  HOH1   0   0.455  -11.7692  -23.5874  20.7484
 XQA  H25  H  HCH1   0   0.248  -14.9014  -23.7441  18.2205
 XQA  H26  H  HOH1   0   0.460  -15.2946  -25.8174  18.9270
 XQA  H27  H  HCH1   0   0.272  -15.2457  -23.8906  21.2516
 XQA  H28  H  HCR6   0   0.330  -16.6237  -22.2362  18.3347
 XQA  H29  H  HCR6   0   0.291  -18.9984  -22.2100  17.7735
 XQA  H30  H  HNR6   0   0.424  -19.6053  -24.5646  21.2034

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
 XQA  O7'  C7'  double  1.226  0.020  1.226
 XQA  C8'  C7'  single  1.512  0.020  1.512
 XQA  C7'  N2'  single  1.345  0.020  1.345
 XQA  N2'  C2'  single  1.437  0.020  1.437
 XQA  O2A  PA   deloc   1.494  0.020  1.494
 XQA  C2'  C1'  single  1.530  0.020  1.530
 XQA  C2'  C3'  single  1.531  0.020  1.531
 XQA  O3'  C3'  single  1.403  0.020  1.403
 XQA  O74  C74  double  1.223  0.020  1.223
 XQA  C1'  O5'  single  1.395  0.020  1.395
 XQA  C1'  O1'  single  1.396  0.020  1.396
 XQA  C3'  C4'  single  1.534  0.020  1.534
 XQA  C4'  N4A  single  1.442  0.020  1.442
 XQA  C4'  C5'  single  1.537  0.020  1.537
 XQA  O1A  PA   deloc   1.503  0.020  1.503
 XQA  PA   O3A  single  1.639  0.020  1.639
 XQA  PA   O5B  single  1.635  0.020  1.635
 XQA  C74  N4A  single  1.347  0.020  1.347
 XQA  C74  C84  single  1.510  0.020  1.510
 XQA  O3A  PB   single  1.650  0.020  1.650
 XQA  O5'  C5'  single  1.419  0.020  1.419
 XQA  O1'  PB   single  1.652  0.020  1.652
 XQA  C5'  C6'  single  1.515  0.020  1.515
 XQA  O1B  PB   deloc   1.493  0.020  1.493
 XQA  O5B  C5B  single  1.409  0.020  1.409
 XQA  PB   O2B  deloc   1.491  0.020  1.491
 XQA  C5B  C4B  single  1.521  0.020  1.521
 XQA  C5   C6   double  1.341  0.020  1.341
 XQA  C5   C4   single  1.443  0.020  1.443
 XQA  C6   N1   single  1.368  0.020  1.368
 XQA  C3B  C2B  single  1.522  0.020  1.522
 XQA  C3B  O2'  single  1.392  0.020  1.392
 XQA  C3B  C1B  single  1.533  0.020  1.533
 XQA  C2B  C4B  single  1.535  0.020  1.535
 XQA  C2B  O3B  single  1.405  0.020  1.405
 XQA  O4   C4   double  1.215  0.020  1.215
 XQA  C4   N3   single  1.387  0.020  1.387
 XQA  C4B  O4B  single  1.430  0.020  1.430
 XQA  O4B  C1B  single  1.401  0.020  1.401
 XQA  N1   C1B  single  1.453  0.020  1.453
 XQA  N1   C2   single  1.384  0.020  1.384
 XQA  N3   C2   single  1.370  0.020  1.370
 XQA  C2   O2   double  1.212  0.020  1.212
 XQA  C84  H1   single  0.970  0.020  1.090
 XQA  C84  H2   single  0.970  0.020  1.090
 XQA  C84  H3   single  0.970  0.020  1.090
 XQA  N4A  H4   single  0.860  0.020  1.020
 XQA  C4'  H5   single  0.970  0.020  1.090
 XQA  C3'  H6   single  0.970  0.020  1.090
 XQA  O3'  H7   single  0.850  0.020  0.980
 XQA  C5'  H8   single  0.970  0.020  1.090
 XQA  C6'  H9   single  0.970  0.020  1.090
 XQA  C6'  H10  single  0.970  0.020  1.090
 XQA  C6'  H11  single  0.970  0.020  1.090
 XQA  C1'  H12  single  0.970  0.020  1.090
 XQA  C2'  H13  single  0.970  0.020  1.090
 XQA  N2'  H14  single  0.860  0.020  1.020
 XQA  C8'  H15  single  0.970  0.020  1.090
 XQA  C8'  H16  single  0.970  0.020  1.090
 XQA  C8'  H17  single  0.970  0.020  1.090
 XQA  C5B  H20  single  0.970  0.020  1.090
 XQA  C5B  H21  single  0.970  0.020  1.090
 XQA  C4B  H22  single  0.970  0.020  1.090
 XQA  C2B  H23  single  0.970  0.020  1.090
 XQA  O3B  H24  single  0.850  0.020  0.980
 XQA  C3B  H25  single  0.970  0.020  1.090
 XQA  O2'  H26  single  0.850  0.020  0.980
 XQA  C1B  H27  single  0.970  0.020  1.090
 XQA  C6   H28  single  0.930  0.020  1.080
 XQA  C5   H29  single  0.930  0.020  1.080
 XQA  N3   H30  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
 XQA  N4A  C74  C84  115.11  3.000
 XQA  C84  C74  O74  121.43  3.000
 XQA  N4A  C74  O74  123.45  3.000
 XQA  H3   C84  H2   108.36  3.000
 XQA  H3   C84  H1   108.50  3.000
 XQA  H2   C84  H1   107.21  3.000
 XQA  H3   C84  C74  113.97  3.000
 XQA  H2   C84  C74  109.25  3.000
 XQA  H1   C84  C74  109.34  3.000
 XQA  H4   N4A  C4'  116.80  3.000
 XQA  H4   N4A  C74  118.18  3.000
 XQA  C4'  N4A  C74  124.73  3.000
 XQA  H5   C4'  C5'  108.32  3.000
 XQA  H5   C4'  C3'  108.72  3.000
 XQA  C5'  C4'  C3'  111.34  3.000
 XQA  H5   C4'  N4A  107.74  3.000
 XQA  C5'  C4'  N4A  109.95  3.000
 XQA  C3'  C4'  N4A  110.66  3.000
 XQA  H6   C3'  C2'  108.98  3.000
 XQA  H6   C3'  O3'  105.39  3.000
 XQA  C2'  C3'  O3'  112.47  3.000
 XQA  H6   C3'  C4'  108.48  3.000
 XQA  O3'  C3'  C4'  112.13  3.000
 XQA  C2'  C3'  C4'  109.22  3.000
 XQA  H7   O3'  C3'  108.77  3.000
 XQA  H8   C5'  O5'  109.87  3.000
 XQA  H8   C5'  C6'  108.81  3.000
 XQA  O5'  C5'  C6'  107.14  3.000
 XQA  H8   C5'  C4'  108.37  3.000
 XQA  C6'  C5'  C4'  112.25  3.000
 XQA  O5'  C5'  C4'  110.38  3.000
 XQA  H11  C6'  H10  108.15  3.000
 XQA  H11  C6'  H9   108.49  3.000
 XQA  H10  C6'  H9   107.70  3.000
 XQA  H11  C6'  C5'  111.15  3.000
 XQA  H10  C6'  C5'  110.49  3.000
 XQA  H9   C6'  C5'  110.74  3.000
 XQA  C1'  O5'  C5'  115.85  3.000
 XQA  H12  C1'  O1'  111.73  3.000
 XQA  H12  C1'  C2'  109.65  3.000
 XQA  O1'  C1'  C2'  108.13  3.000
 XQA  H12  C1'  O5'  105.61  3.000
 XQA  O1'  C1'  O5'  111.43  3.000
 XQA  C2'  C1'  O5'  110.28  3.000
 XQA  H13  C2'  N2'  107.93  3.000
 XQA  H13  C2'  C1'  106.95  3.000
 XQA  N2'  C2'  C1'  110.87  3.000
 XQA  H13  C2'  C3'  108.39  3.000
 XQA  C1'  C2'  C3'  110.00  3.000
 XQA  N2'  C2'  C3'  112.49  3.000
 XQA  H14  N2'  C7'  118.23  3.000
 XQA  H14  N2'  C2'  118.46  3.000
 XQA  C7'  N2'  C2'  122.91  3.000
 XQA  O7'  C7'  C8'  121.70  3.000
 XQA  C8'  C7'  N2'  114.29  3.000
 XQA  O7'  C7'  N2'  124.01  3.000
 XQA  H17  C8'  H16  107.16  3.000
 XQA  H17  C8'  H15  109.29  3.000
 XQA  H16  C8'  H15  108.22  3.000
 XQA  H17  C8'  C7'  112.03  3.000
 XQA  H16  C8'  C7'  109.83  3.000
 XQA  H15  C8'  C7'  110.19  3.000
 XQA  PB   O1'  C1'  123.34  3.000
 XQA  O3A  PB   O1B  104.96  3.000
 XQA  O1B  PB   O2B  123.00  3.000
 XQA  O3A  PB   O2B  110.52  3.000
 XQA  O2B  PB   O1'  104.98  3.000
 XQA  O1B  PB   O1'  110.11  3.000
 XQA  O3A  PB   O1'  101.23  3.000
 XQA  PA   O3A  PB   130.57  3.000
 XQA  O5B  PA   O1A  103.85  3.000
 XQA  O5B  PA   O2A  110.79  3.000
 XQA  O1A  PA   O2A  121.67  3.000
 XQA  O5B  PA   O3A  103.23  3.000
 XQA  O1A  PA   O3A  110.42  3.000
 XQA  O2A  PA   O3A  105.47  3.000
 XQA  C5B  O5B  PA   121.68  3.000
 XQA  H21  C5B  H20  107.50  3.000
 XQA  H21  C5B  C4B  110.64  3.000
 XQA  H20  C5B  C4B  109.40  3.000
 XQA  H21  C5B  O5B  111.83  3.000
 XQA  H20  C5B  O5B  110.87  3.000
 XQA  C4B  C5B  O5B  106.60  3.000
 XQA  H22  C4B  O4B  108.63  3.000
 XQA  H22  C4B  C2B  110.25  3.000
 XQA  O4B  C4B  C2B  106.47  3.000
 XQA  H22  C4B  C5B  108.32  3.000
 XQA  O4B  C4B  C5B  109.27  3.000
 XQA  C2B  C4B  C5B  113.78  3.000
 XQA  H23  C2B  C3B  111.90  3.000
 XQA  H23  C2B  O3B  111.64  3.000
 XQA  C3B  C2B  O3B  107.89  3.000
 XQA  H23  C2B  C4B  111.33  3.000
 XQA  O3B  C2B  C4B  112.44  3.000
 XQA  C3B  C2B  C4B  101.15  3.000
 XQA  H24  O3B  C2B  108.44  3.000
 XQA  H25  C3B  C1B  109.23  3.000
 XQA  H25  C3B  O2'  111.40  3.000
 XQA  C1B  C3B  O2'  114.27  3.000
 XQA  H25  C3B  C2B  107.69  3.000
 XQA  C1B  C3B  C2B  100.56  3.000
 XQA  O2'  C3B  C2B  113.01  3.000
 XQA  H26  O2'  C3B  108.54  3.000
 XQA  H27  C1B  N1   106.67  3.000
 XQA  H27  C1B  O4B  111.72  3.000
 XQA  N1   C1B  O4B  109.01  3.000
 XQA  H27  C1B  C3B  109.92  3.000
 XQA  N1   C1B  C3B  114.44  3.000
 XQA  O4B  C1B  C3B  105.17  3.000
 XQA  C1B  O4B  C4B  109.96  3.000
 XQA  C6   N1   C2   120.92  3.000
 XQA  C2   N1   C1B  119.26  3.000
 XQA  C6   N1   C1B  119.82  3.000
 XQA  N3   C2   O2   122.02  3.000
 XQA  O2   C2   N1   123.51  3.000
 XQA  N3   C2   N1   114.47  3.000
 XQA  H28  C6   C5   120.54  3.000
 XQA  H28  C6   N1   116.06  3.000
 XQA  C5   C6   N1   123.40  3.000
 XQA  H29  C5   C4   119.76  3.000
 XQA  H29  C5   C6   120.64  3.000
 XQA  C4   C5   C6   119.60  3.000
 XQA  N3   C4   O4   120.63  3.000
 XQA  N3   C4   C5   113.27  3.000
 XQA  O4   C4   C5   126.10  3.000
 XQA  H30  N3   C4   116.68  3.000
 XQA  H30  N3   C2   114.98  3.000
 XQA  C4   N3   C2   128.33  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
 XQA  CONST_01  N3   C2   N1   C1B   180.00   0.0  0
 XQA  CONST_02  C4   N3   C2   N1      0.00   0.0  0
 XQA  CONST_03  C5   C4   N3   C2      0.00   0.0  0
 XQA  CONST_04  N3   C2   N1   C6      0.00   0.0  0
 XQA  CONST_05  O2   C2   N1   C1B     0.00   0.0  0
 XQA  CONST_06  O4   C4   N3   C2    180.00   0.0  0
 XQA  CONST_07  C6   N1   C2   O2    180.00   0.0  0
 XQA  CONST_08  C4   N3   C2   O2    180.00   0.0  0
 XQA  CONST_09  H30  N3   C2   N1    180.00   0.0  0
 XQA  CONST_10  C4'  N4A  C74  O74     0.00   0.0  0
 XQA  CONST_11  C4'  N4A  C74  C84   180.00   0.0  0
 XQA  CONST_12  O7'  C7'  N2'  C2'     0.00   0.0  0
 XQA  CONST_13  C8'  C7'  N2'  C2'   180.00   0.0  0
 XQA  CONST_14  H4   N4A  C74  O74   180.00   0.0  0
 XQA  CONST_15  H14  N2'  C7'  C8'     0.00   0.0  0
 XQA  Var_01    O3A  PB   O1'  C1'    85.12  30.0  3
 XQA  Var_02    C4B  C5B  O5B  PA    160.70  30.0  3
 XQA  Var_03    O2A  PA   O3A  PB   -176.77  30.0  2
 XQA  Var_04    H1   C84  C74  O74   -56.38  30.0  3
 XQA  Var_05    H15  C8'  C7'  N2'   165.14  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
 XQA  chir_01  C4'  C3'  N4A  C5'  positiv
 XQA  chir_02  C3'  O3'  C2'  C4'  positiv
 XQA  chir_03  C5'  O5'  C4'  C6'  negativ
 XQA  chir_04  C1'  O5'  O1'  C2'  positiv
 XQA  chir_05  C2'  N2'  C3'  C1'  positiv
 XQA  chir_08  C4B  C5B  C2B  O4B  positiv
 XQA  chir_09  C2B  O3B  C3B  C4B  negativ
 XQA  chir_10  C3B  O2'  C1B  C2B  negativ
 XQA  chir_11  C1B  O4B  N1   C3B  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
 XQA  plan-1  O74  0.020
 XQA  plan-1  C74  0.020
 XQA  plan-1  C84  0.020
 XQA  plan-1  N4A  0.020
 XQA  plan-1  C4'  0.020
 XQA  plan-1  H4   0.020
 XQA  plan-2  C1B  0.020
 XQA  plan-2  N1   0.020
 XQA  plan-2  C2   0.020
 XQA  plan-2  O2   0.020
 XQA  plan-2  C6   0.020
 XQA  plan-2  C5   0.020
 XQA  plan-2  C4   0.020
 XQA  plan-2  O4   0.020
 XQA  plan-2  N3   0.020
 XQA  plan-2  H28  0.020
 XQA  plan-2  H29  0.020
 XQA  plan-2  H30  0.020
 XQA  plan-3  C2'  0.020
 XQA  plan-3  N2'  0.020
 XQA  plan-3  C7'  0.020
 XQA  plan-3  C8'  0.020
 XQA  plan-3  O7'  0.020
 XQA  plan-3  H14  0.020

