Table 1.
Structural parameters of adducts that characterize opposite orientations in S and R stereoisomers.a
| B[c]Ph-N6-dA | B[a]P-N6-dA | DB[a,l]P-N6-dA | Unmodified | ||||
|---|---|---|---|---|---|---|---|
|
| |||||||
| R | S | R | S | R | S | ||
| Buckle (°) | −30.5 (7.7) | 43.4 (8.2) | −36 (7.5) | 36.4 (8.1) | −26.4 (7.9) | 28.2 (7.5) | 4.4 (11.1) |
| Propeller (°) | 25.1 (8.5) | −36 (10.0) | 36.4 (9.5) | −48.2 (12.5) | 21.4 (8.9) | −24.5 (7.6) | −6.8 (9.1) |
| α′ (°) | −11.6 (8.9) | 11.5 (9.9) | −26.4 (8.8) | 18.4 (10.4) | −13.8 (8.1) | 13.3 (8.1) | N/A |
| β′ (°) | 101.5 (8.1) | −94.9 (10.1) | 101.2 (9.9) | −106.7 (11.5) | 103.0 (7.5) | −100.0 (7.5) | N/A |
| ε′ (°) | −62.0 (5.0) | 60.4 (5.1) | −59.9 (5.2) | −57.8 (5.9) | −62.7(4.9) | 61.5 (5.3) | N/A |
| δ′ (°) | 21.1 (6.6) | −20.1 (8.3) | N/A | N/A | 24.2 (6.2) | −23.3 (6.4) | N/A |
a
See Figure 1, A and B, for definitions of α ′, β ′, ε′ and δ′. Values given are ensemble averages for the last 90 ns of the MD simulations. Standard deviations are given in parentheses. Helicoidal parameters are defined in Figure 1C. N/A, not applicable.