*HEADER    DNA COMPLEX                             16-SEP-04   1W86
*TITLE     SOLUTION STRUCTURE OF AN DSDNA:LNA TRIPLEX
*COMPND    MOL_ID: 1;
*COMPND   2 MOLECULE: INTRAMOLECULAR DSDNA-LNA TRIPLEX;
*COMPND   3 CHAIN: A;
*COMPND   4 OTHER_DETAILS: HEXAKIS (ETHYLENE GLYCOL) LINKERS BETWEEN
*COMPND   5  A8 AND T9;
*COMPND   6 MOL_ID: 2;
*COMPND   7 MOLECULE: INTRAMOLECULAR DSDNA-LNA TRIPLEX;
*COMPND   8 CHAIN: B;
*COMPND   9 OTHER_DETAILS: HEXAKIS (ETHYLENE GLYCOL) LINKERS BETWEEN
*COMPND  10  T16 AND T17;
*COMPND  11 MOL_ID: 3;
*COMPND  12 MOLECULE: INTRAMOLECULAR DSDNA-LNA TRIPLEX;
*COMPND  13 CHAIN: C;
*COMPND  14 OTHER_DETAILS: C18, C20 AND C22 (LNA NUCLEOTIDES) ARE
*COMPND  15  PROTONATED AT N3
*SOURCE    MOL_ID: 1;
*SOURCE   2 SYNTHETIC: YES;
*SOURCE   3 MOL_ID: 2;
*SOURCE   4 SYNTHETIC: YES;
*SOURCE   5 MOL_ID: 3;
*SOURCE   6 SYNTHETIC: YES
*KEYWDS    LNA, DNA, TRIPLEX, NMR SPECTROSCOPY, STRUCTURE
*EXPDTA    NMR, 20 STRUCTURES
*AUTHOR    J.J.SORENSEN,J.T.NIELSEN,M.PETERSEN
*REVDAT   1   25-NOV-04 1W86    0




#
# NMR restraints from NOESY spectra in D2O
#
  atom1  residue1  atom2  residue2  Lower Bound  Upper Bound
    H3*         1    H1*         1         3.53         4.31
    H3*         1   1H2*         1         1.92         2.28
    H3*         1   2H2*         1          2.6         3.28
    H3*         2    H1*         1         3.99         4.95
     H8         2   1H2*         1         3.05         3.59
     H8         2    H3*         1         4.02         5.16
   1H2*         2    H1*         2         3.23         3.89
   2H2*         2    H1*         2         2.16         2.92
    H3*         2    H1*         2         3.57         4.17
    H3*         2   1H2*         2         2.03         2.43
    H3*         2   2H2*         2         2.22         2.64
    H4*         2    H1*         2         2.53         3.23
    H4*         2    H3*         2         2.63         3.09
     H8         2    H1*         2         4.28         5.22
     H8         2   1H2*         2         2.04         2.44
     H8         2    H3*         2         3.42         3.96
     H8         2    H4*         2         5.11         6.91
     H8         3    H1*         2         3.38         4.02
     H8         3   1H2*         2         2.88          3.9
     H8         3   2H2*         2          2.1         2.74
     H8         3    H3*         2         4.06         4.76
   1H2*         3    H1*         3         2.87         3.49
   2H2*         3    H1*         3         1.66          2.5
    H3*         3    H1*         3         3.52         4.08
    H3*         3   1H2*         3         2.13         2.73
    H3*         3   2H2*         3         2.52         3.16
    H4*         3    H1*         3         3.06         4.02
     H8         3    H1*         3         3.62         4.44
     H8         3   1H2*         3         3.44         4.48
     H8         3   2H2*         3         4.05         4.97
     H8         3    H3*         3         4.47         5.35
   1H2*         4    H3*         3         4.66         5.84
     H8         4    H1*         3         4.12         4.82
     H8         4   1H2*         3         2.11         2.65
     H8         4   2H2*         3         2.49         3.19
     H8         4    H3*         3         3.55         4.21
     H8         4     H8         3         4.47         6.01
   1H2*         4    H1*         4         2.54         3.12
   2H2*         4    H1*         4         2.33         3.01
    H3*         4    H1*         4         3.43         4.19
    H3*         4   1H2*         4         2.08         2.54
    H3*         4   2H2*         4         2.28         2.64
    H4*         4    H1*         4         2.34          2.9
    H4*         4   1H2*         4         3.52         4.36
     H8         4    H1*         4         3.67         4.33
     H8         4   1H2*         4         1.86         2.38
     H8         4   2H2*         4         2.54          3.3
     H8         4    H3*         4         3.62         4.22
     H8         4    H4*         4         4.48         5.84
    H1*         5    H1*         4         3.09         3.77
    H4*         5    H1*         4         3.24         3.98
    H4*         5   2H2*         4         4.07         5.07
     H8         5    H1*         4         3.34         3.94
     H8         5   1H2*         4         3.07         3.77
     H8         5   2H2*         4         2.39         2.89
     H8         5    H3*         4         3.94         4.66
     H8         5     H8         4         3.68         4.38
   1H2*         5    H1*         5          2.9         3.48
   2H2*         5    H1*         5         2.02          2.4
    H3*         5    H1*         5         3.72         4.34
    H3*         5   1H2*         5         2.21         3.13
    H3*         5   2H2*         5         2.84         3.54
    H4*         5    H1*         5         2.77         3.57
    H4*         5   1H2*         5         3.89         4.81
     H8         5    H1*         5         3.44         4.18
     H8         5   1H2*         5         3.43         4.45
     H8         5    H4*         5         4.09         5.03
     H8         6    H1*         5         4.08         4.86
     H8         6   1H2*         5         2.21         2.79
     H8         6   2H2*         5         2.96         3.46
     H8         6    H3*         5         3.77         4.83
   1H2*         6    H1*         6         2.64         3.18
   2H2*         6    H1*         6         1.73         2.39
    H3*         6    H1*         6         3.31         4.27
    H3*         6   1H2*         6         2.05         2.55
    H3*         6   2H2*         6         2.41         2.83
    H4*         6    H1*         6         2.09         2.75
     H8         6    H1*         6         3.64         4.46
     H8         6   1H2*         6         2.16          2.7
     H8         6   2H2*         6          3.0         3.78
     H8         6    H3*         6         3.74          4.4
     H8         6    H4*         6         4.66         6.02
     H8         7    H1*         6         3.45         4.17
     H8         7   2H2*         6         2.64         3.78
     H8         7    H3*         6         3.97         5.09
     H8         7     H8         6         4.23         5.11
   1H2*         7    H1*         7         2.86         3.58
    H3*         7    H1*         7         3.28          3.8
    H3*         7   1H2*         7         1.88         2.32
    H4*         7    H1*         7         2.27         2.89
    H4*         7   1H2*         7         3.34          4.1
     H8         7    H1*         7         3.54         4.32
     H8         7   1H2*         7         2.19         3.05
     H8         7    H3*         7         3.92         4.84
     H8         7    H4*         7         4.16         5.16
     H8         8    H1*         7          3.9         4.68
     H8         8   1H2*         7         2.81         3.55
     H8         8     H8         7         3.85         4.63
   2H2*         8    H1*         8         1.95         2.51
    H3*         8    H1*         8         3.18         4.08
    H3*         8   1H2*         8         1.91         2.33
    H4*         8    H1*         8          2.6         3.06
    H4*         8   1H2*         8         3.76         4.56
    H4*         8   2H2*         8         3.26         4.24
     H8         8   1H2*         8         2.13         2.47
   1H2*         9    H1*         9          2.6         3.06
   2H2*         9    H1*         9         2.35         2.85
    H3*         9    H1*         9         3.34         3.94
    H3*         9   1H2*         9         1.77         2.17
    H3*         9   2H2*         9         2.05         2.71
    H4*         9    H1*         9         3.32         5.18
    H4*         9   1H2*         9         3.26         3.86
     H6         9    H1*         9         3.32         4.02
     H6         9   1H2*         9         1.55         1.99
     H6         9    H3*         9          2.9         3.84
    H5M        10    H1*         9         3.93         5.75
    H5M        10   1H2*         9         3.04         4.62
   1H2*        10    H1*        10         2.47         3.13
   2H2*        10    H1*        10         1.94          2.5
    H3*        10    H1*        10         3.21         4.13
    H3*        10   1H2*        10         1.97         2.45
    H4*        10    H1*        10         2.18         2.72
    H4*        10   1H2*        10          3.3         4.04
     H6        10   1H2*        10          1.1         1.96
     H5        11    H1*        10         4.64         5.82
     H5        11   1H2*        10          3.7         4.48
   1H2*        11    H1*        11         2.99         3.87
   2H2*        11    H1*        11          1.6         2.36
    H3*        11    H1*        11         3.04         3.94
    H3*        11   1H2*        11         2.16         2.52
    H3*        11   2H2*        11          2.3          3.4
    H4*        11   1H2*        11         3.48         4.24
     H5        11    H1*        11         5.11         6.91
     H5        11   1H2*        11         4.18         5.16
     H6        11   1H2*        11          2.1         2.48
     H6        11   2H2*        11         2.67         3.61
   1H2*        12    H1*        12         2.49         2.97
   2H2*        12    H1*        12         1.75         2.27
    H3*        12   1H2*        12         1.95         2.37
    H3*        12   2H2*        12         1.74         3.22
     H6        12   1H2*        12         1.74         2.18
     H5        13    H1*        12         4.37         5.33
     H5        13   1H2*        12         3.54         4.34
     H5        13   2H2*        12         3.54          4.2
     H5        13    H3*        12         4.27         5.21
     H5        13    H5M        12         3.14         4.74
   1H2*        13    H1*        13         2.59         3.03
    H3*        13    H1*        13         3.19         4.07
    H3*        13   1H2*        13         2.18         2.56
     H5        13   1H2*        13         4.14         5.38
    H5M        14   1H2*        13         2.94          4.5
    H5M        14     H5        13         3.08         4.56
   1H2*        14    H1*        14         2.21         3.25
    H3*        14   1H2*        14         2.09         2.49
     H5        15    H1*        14         4.38         5.48
     H5        15   2H2*        14         3.69         4.43
     H5        15    H3*        14         4.06         5.02
   1H2*        15    H1*        15         2.73         3.59
   2H2*        15    H1*        15         1.72         2.18
    H3*        15   1H2*        15         2.34          3.0
    H3*        15   2H2*        15         2.68         4.02
    H4*        15    H1*        15         2.13         2.83
    H4*        15   2H2*        15         2.43         3.33
   2H2*        16    H1*        16         2.39         2.89
    H3*        16    H1*        16         3.68         4.36
    H3*        16   2H2*        16         2.18          3.2
     H6        16    H1*        16         3.41         4.05
     H6        16   2H2*        16         2.97         3.69
     H6        16    H3*        16         2.71         3.25
    H5M        16    H3*        16         3.44         6.24
    H1*        18   1H2*         1          3.9         5.12
     H6        18    H1*        17         2.82         3.78
   1H2*        18    H1*        18         2.44         2.82
    H3*        18    H1*        18         3.58          4.4
   1H9*        18    H1*        18         3.08          3.6
   2H9*        18    H1*        18         3.19         3.93
     H6        18    H1*        18         3.42         4.06
     H6        18   1H2*        18         4.21         5.09
     H6        18    H3*        18         2.32         2.72
    H5M        18    H3*        18         4.27         6.23
    H1*        19     H8         2         4.03         4.89
    H4*        19    H1*        18         3.58         5.22
     H6        19    H1*        18         4.15         4.89
     H6        19   1H2*        18         2.26         2.82
     H6        19    H3*        18         3.32         3.86
     H6        19   2H9*        18         3.36         4.16
     H6        19     H6        18          4.8          6.5
    H5M        19    H3*        18         2.18         3.64
    H5M        19     H6        18         3.02         4.64
    H3*        19    H1*        19         3.59         4.45
    H3*        19   2H2*        19          2.2         2.78
     H6        19    H1*        19         3.43         4.23
     H6        19   2H2*        19          2.8         3.72
     H6        19    H3*        19         3.14         3.66
    H1*        20   2H2*         2         3.43         4.21
    H1*        20    H3*         2         4.84          6.3
   2H9*        20    H3*         2          3.7         4.94
    H1*        20   1H2*         3         4.18          5.5
    H1*        20    H3*         3         3.27         4.19
    H1*        20     H8         3         2.47         3.07
    H1*        20     H8         4         5.05         6.69
    H1*        20    H1*        19         4.43         5.35
    H1*        20   2H2*        19         4.19         5.07
     H6        20    H1*        19         3.06         3.58
     H6        20   2H2*        19         1.89         2.41
     H6        20    H3*        19         3.91         4.55
   1H2*        20    H1*        20         2.46         2.96
    H3*        20    H1*        20         3.19         4.43
   1H9*        20    H1*        20         2.27         2.69
     H6        20    H1*        20          3.2         4.04
     H6        20   1H2*        20         3.96         5.44
     H6        20    H3*        20         1.85         2.27
     H6        20   2H9*        20         3.84         4.68
    H1*        21     H8         4         3.33         4.63
    H1*        21   1H2*        20         3.36         5.26
     H6        21    H1*        20         4.44         5.44
     H6        21   1H2*        20         2.52         3.32
    H5M        21   1H2*        20         3.22          4.7
    H5M        21    H3*        20         2.14          3.8
    H5M        21     H6        20         2.89         5.07
   2H2*        21    H1*        21         1.84         2.38
    H3*        21   1H2*        21         1.78         2.16
    H4*        21    H1*        21         3.21         3.83
    H4*        21   1H2*        21         3.17         3.81
     H6        21    H1*        21         3.47         4.21
     H6        21   1H2*        21         1.45         2.27
     H6        21    H3*        21         3.13         3.71
    H1*        22   1H2*         4         4.41         5.37
    H1*        22   2H2*         4         3.32         4.26
    H1*        22    H3*         4         4.41         5.75
    H1*        22     H8         4         5.02         6.79
    H1*        22   1H2*         5         4.42         5.38
    H1*        22     H8         5         2.47         3.17
     H6        22     H8         5         4.07         5.01
    H1*        22    H1*        21         4.61         5.79
    H3*        22    H1*        21         4.15         5.07
     H6        22    H1*        21         3.01         3.65
     H6        22   1H2*        21         2.98         3.76
     H6        22   2H2*        21          2.1         2.44
     H6        22    H3*        21          4.2         5.26
     H6        22     H6        21         3.14         5.52
   1H2*        22    H1*        22         2.46         3.12
    H3*        22    H1*        22         3.31         3.81
   1H9*        22    H1*        22         1.97         2.59
   2H9*        22    H1*        22         2.78         3.74
     H6        22    H1*        22         3.43         4.55
     H6        22   1H2*        22         4.03         5.19
     H6        22    H3*        22          1.8         2.24
    H5M        22    H3*        22         4.23         6.37
    H1*        23   1H2*         6         3.81         4.65
    H1*        23     H8         6         3.18         4.24
    H1*        23   1H2*        22         3.66         4.82
   2H2*        23   1H2*        22         4.86         6.46
     H6        23    H1*        22         4.19         5.47
     H6        23   1H2*        22         2.22         2.64
     H6        23    H3*        22         3.31         3.87
     H6        23     H6        22         3.79         5.65
    H5M        23   1H2*        22         3.57         5.23
    H5M        23    H3*        22         2.42          3.9
   2H2*        23    H1*        23          1.9         2.32
    H3*        23   1H2*        23         1.95         2.77
    H3*        23   2H2*        23         2.81         3.51
    H4*        23    H1*        23         2.19         3.15
    H4*        23   2H2*        23         1.98         3.88
     H6        23    H1*        23         3.39         4.31
     H6        23   1H2*        23         2.96         3.68
     H6        23   2H2*        23         3.71         4.59
     H6        23    H3*        23         2.24         2.56
     H6        23    H4*        23         3.84          4.6
    H4*        24   2H2*        23         3.46         4.68
     H6        24    H1*        23          3.7         4.64
     H6        24   2H2*        23         3.14         3.62
     H6        24    H3*        23          3.5         4.16
     H6        24     H6        23         4.72          5.9
    H5M        24    H1*        23         4.38         6.52
    H5M        24   2H2*        23         3.31         4.91
    H5M        24    H3*        23          2.5         3.88
    H5M        24     H6        23         3.15         4.77
   2H2*        24    H1*        24         2.06         2.46
    H3*        24    H1*        24         3.67         4.97
    H3*        24   1H2*        24         2.24         2.72
    H4*        24    H1*        24         3.06         3.72
    H4*        24   2H2*        24         2.92          3.5
     H6        24    H1*        24         3.46         4.08
     H6        24   2H2*        24         3.42         4.08
     H6        24    H3*        24         2.44         2.82
     H6        24    H4*        24         3.52         4.12
#
# NMR restraints from NOESY spectra in H2O
#
  atom1  residue1  atom2  residue2  Lower Bound  Upper Bound
    H1*         3     H1         2         3.75         5.63
    H1*         4     H1         4         4.43         6.65
    H1*         5     H1         4         3.46          5.2
    1H6         5     H1         4         3.42         5.14
     H8         5     H1         4         4.37         6.55
   1H2*         5    H1*         5         2.11         3.17
   2H2*         5    H1*         5         1.32         1.98
     H1         6    1H6         5         3.31         4.97
    H1*         7     H1         6         3.59         5.39
     H2         7     H1         6         3.01         4.51
    1H6         7     H1         6         3.71         5.57
    2H6         7     H1         6         3.54         5.32
     H3        10     H1         6         3.41         5.11
     H3        10    1H6         7         2.99         4.49
     H3        10    2H6         7         2.78         4.16
     H3        10    H1*        10         3.82         5.74
    H1*        11     H1         6         3.42         5.12
   1H2*        11     H1         6         4.55         6.83
    1H4        11     H1         6          2.3         3.44
     H5        11     H1         6         3.58         5.38
    H1*        11     H3        10         4.13         6.19
    1H4        11     H3        10         3.56         5.34
     H5        11     H3        10         4.15         6.23
     H3        12     H1         4          3.4          5.1
     H3        12    1H6         5         2.46          3.7
     H3        12     H1         6         3.06         4.58
     H3        12    1H4        11          3.5         5.24
     H3        12     H5        11         4.37         6.55
     H3        12    H1*        12          3.4          5.1
     H3        12   1H2*        12         4.15         6.23
   2H2*        13     H1         4         4.55         6.83
    1H4        13     H1         4         2.34          3.5
    2H4        13     H1         4         2.87         4.31
     H5        13     H1         4         3.62         5.42
    1H4        13     H3        12          3.3         4.96
    2H4        13     H3        12         3.48         5.22
     H5        13     H3        12         3.63         5.45
   1H2*        13    H1*        13         1.91         2.87
     H3        14     H1         2         3.42         5.14
     H3        14     H2         3         1.86          2.8
     H3        14    1H6         3          2.5         3.74
    H1*        14     H1         4         3.46          5.2
     H3        14     H1         4         3.05         4.57
     H3        14    1H4        13         3.54         5.32
     H3        14     H5        13         4.62         6.92
     H3        14    H1*        14          3.6          5.4
     H3        14   1H2*        14         4.12         6.18
     H3        14   2H2*        14          4.1         6.14
    1H4        15     H1         2         2.75         4.13
     H5        15     H1         2         3.85         5.77
    H1*        15     H3        14         4.43         6.65
    1H4        15     H3        14          3.3         4.96
     H5        15     H3        14         3.74          5.6
     H3        18   2H2*         1         4.58         6.88
     H3        19   1H2*         2         3.54         5.32
     H3        19   2H2*         2         3.45         5.17
     H3        19    H1*         3         4.18         6.26
     H3        19   1H2*         3          4.1         6.16
     H3        19    1H6         3         3.05         4.57
     H3        19     H8         3         2.45         3.67
     H3        19    1H4        13          4.3         6.46
     H3        19     H3        18         3.58         5.36
    H5M        19     H3        18         4.14          7.2
   1H2*        19    H1*        19         2.13         3.19
   2H2*        19    H1*        19         1.24         1.86
     H3        19    H1*        19         3.66         5.48
     H3        20    H1*         3          4.0          6.0
     H3        20   1H2*         3         3.26         4.88
     H3        20   2H2*         3          3.3         4.94
     H3        20    1H6         3          4.2          6.3
     H3        20     H8         3         3.21         4.81
     H3        20    H1*         4         4.39         6.59
     H3        20   1H2*         4          3.5         5.26
    1H4        20     H1         4         3.63         5.45
    2H4        20     H1         4         3.98         5.96
     H3        20    1H6         5         3.62         5.42
     H3        20     H8         5         3.74          5.6
     H3        20    1H4        11         4.47         6.71
    1H4        20     H3        12         3.86          5.8
    2H4        20     H3        12         4.09         6.13
     H3        20    1H4        13         3.85         5.77
    H1*        20     H3        19         3.62         5.44
     H3        20     H3        19         3.33         4.99
    2H4        20     H3        19         3.46         5.18
     H3        20    H1*        20         3.67         5.51
     H3        21   1H2*         3         4.04         6.06
     H3        21     H1         4         4.07         6.11
     H3        21    H1*         4         3.87         5.81
     H3        21   1H2*         4         3.59         5.39
     H3        21   2H2*         4         3.34          5.0
     H3        21    H1*         5         4.18         6.28
     H3        21   1H2*         5         4.24         6.36
     H3        21    1H6         5         3.03         4.55
     H3        21     H8         5          2.4          3.6
     H3        21     H1         6          4.3         6.46
     H3        21    1H4        11         4.06         6.08
    H1*        21     H3        20          4.1         6.16
     H3        21     H3        20         3.05         4.57
     H3        21    1H4        20          3.5         5.26
     H3        21    2H4        20         3.78         5.66
     H6        21     H3        20         4.42         6.62
     H3        21    H1*        21         3.65         5.47
     H3        21   1H2*        21         4.13         6.19
     H3        21   2H2*        21         3.95         5.93
     H3        22    H1*         5         4.15         6.23
     H3        22   1H2*         5         3.35         5.03
     H3        22   2H2*         5         3.53         5.29
     H3        22    1H6         5         4.11         6.17
     H3        22     H8         5         3.35         5.03
     H3        22     H1         6         4.18         6.28
     H3        22    H1*         6          4.4          6.6
     H3        22   1H2*         6         3.66          5.5
     H3        22   2H2*         6         3.96         5.94
     H3        22     H8         6         2.86         4.28
    1H4        22     H1         6         3.74         5.62
    2H4        22     H1         6         4.05         6.07
     H3        22    1H6         7         3.47         5.21
     H3        22    1H4        11         3.95         5.93
    1H4        22     H3        12         4.19         6.29
    H1*        22     H3        21         3.73         5.59
     H3        22     H3        21         3.49         5.23
    1H4        22     H3        21         3.48         5.22
    2H4        22     H3        21         3.51         5.27
     H3        22    H1*        22         3.88         5.82
     H3        23    H1*         6         4.21         6.31
     H3        23   1H2*         6         3.37         5.05
     H3        23   2H2*         6         3.58         5.36
     H3        23     H8         6         3.25         4.87
     H3        23    1H6         7         2.74         4.12
     H3        23    2H6         7         3.14          4.7
    H1*        23     H3        22         4.03         6.05
     H3        23     H3        22         3.26          4.9
     H3        23    1H4        22         3.66          5.5
     H3        23    2H4        22          3.8          5.7
     H3        23    H1*        23         3.79         5.69
     H3        23   1H2*        23         3.91         5.87
     H3        23   2H2*        23         4.42         6.64
    H5M        24     H3        23         3.45         6.17
#
# Base pairing restraints
#
  atom1  residue1  atom2  residue2  Lower Bound  Upper Bound
     H3        16     N1         1         1.74         2.10
     O4        16    1H6         1         1.74         2.10
     H3        14     N1         3         1.74         2.10
     O4        14    1H6         3         1.74         2.10
     H3        12     N1         5         1.74         2.10
     O4        12    1H6         5         1.74         2.10
     H3        10     N1         7         1.74         2.10
     O4        10    1H6         7         1.74         2.10
     H3         9     N1         8         1.74         2.10
     O4         9    1H6         8         1.74         2.10
     O2        11    1H2         6         1.74         2.10
     N3        11     H1         6         1.74         2.10
    1H4        11     O6         6         1.74         2.10
     O2        13    1H2         4         1.74         2.10
     N3        13     H1         4         1.74         2.10
    1H4        13     O6         4         1.74         2.10
     O2        15    1H2         2         1.74         2.10
     N3        15     H1         2         1.74         2.10
    1H4        15     O6         2         1.74         2.10
     H3        17     N7         1         1.74         2.10
     O4        17    2H6         1         1.74         2.10
     H3        19     N7         3         1.74         2.10
     O4        19    2H6         3         1.74         2.10
     H3        21     N7         5         1.74         2.10
     O4        21    2H6         5         1.74         2.10
     H3        23     N7         7         1.74         2.10
     O4        23    2H6         7         1.74         2.10
     H3        24     N7         8         1.74         2.10
     O4        24    2H6         8         1.74         2.10
     H3        18     N7         2         1.74         2.10
    1H4        18     O6         2         1.74         2.10
     H3        20     N7         4         1.74         2.10
    1H4        20     O6         4         1.74         2.10
     H3        22     N7         6         1.74         2.10
    1H4        22     O6         6         1.74         2.10