Table 1.
Backbone torsion angles [°] of the 16 dinucleoside monophosphate B-DNA single strands[a]
| ss | PO3′–C3′– C4′ (ε) | O5′–PO3′– C3′ (ζ) | C5′–O5′– PO3′ (α) | C4′–C5′– O5′P (β) | C3′–C4′– C5′–O5’ (γ) | C2–N1/C4–N9– C1′–O4’ (χ)[b] |
|---|---|---|---|---|---|---|
| d(ApT) | 160.6 | −84.5 | −61.3 | −176.2 | 51.0 | −101.6 (6) |
| d(ApA) | −177.1 | −78.0 | −61.0 | 168.9 | 50.1 | −98.8 (3) |
| d(TpT) | −174.4 | −77.0 | −64.6 | 167.5 | 50.6 | −112.6 (3) |
| d(TpA) | −175.3 | −78.2 | −62.8 | 168.5 | 46.7 | −95.8 (6) |
| d(GpT) | 154.0 | −80.7 | −60.1 | 174.1 | 48.3 | −101.6 (6) |
| d(ApC) | 158.1 | −83.8 | −62.5 | −170.2 | 50.2 | −104.9 (8) |
| d(ApG) | −158.5 | −70.4 | −64.8 | 174.7 | 54.6 | −114.0 (32) |
| d(CpT) | −174.0 | −75.0 | −65.1 | 171.5 | 50.3 | −112.0 (1) |
| d(GpA) | 159.7 | −85.0 | −81.1 | −127.7 | 42.9 | −102.5 (15) |
| d(TpC) | 169.4 | −90.7 | −68.6 | −161.8 | 40.0 | −109.9 (0) |
| d(CpA) | −163.9 | −68.8 | −62.5 | 175.1 | 53.9 | −102.8 (21) |
| d(TpG) | −162.1 | −72.3 | −64.0 | 175.5 | 53.1 | −106.5 (29) |
| d(GpC) | 166.2 | −85.3 | −79.5 | −134.0 | 42.2 | −116.9 (10) |
| d(CpG) | −163.0 | −71.6 | −62.5 | 175.9 | 53.3 | −104.6 (27) |
| d(GpG) | 160.3 | −82.2 | −82.3 | −123.6 | 47.9 | −100.6 (25) |
| d(CpC) | 168.0 | −84.1 | −79.4 | −141.7 | 44.7 | −111.7 (7) |
| Av (SD)[c] | 176.8 (16) | −79.2 (6) | −67.6 (8) | −170.2 (24) | 48.8 (4) | −106.1 (17) |
| Exptl (SD)[d] | 184 (11) | −95 (10) | −62 (15) | 176 (9) | 48 (11) | −102 (14) |
[a] Computed at BLYP-D/TZ2P and COSMO for simulating aqueous solution. See Figure 2 for definitions and Figure 1 for structures. [b] Average of the two χ angles present in each dinucleoside monophosphate (see Figure 2). [c] Average with standard deviation (SD) over the 16 dinucleoside monophosphate single strands. [d] Experimental values with standard deviation (SD) from X-ray crystal structures of oligodeoxynucleotides in B-DNA conformation (ref. [21]).