Table 2.
Computed Statistical Weights and Thermodynamics Parameters for Low-Energy Domains in 1R (+) and 1S (–)-trans-anti-B[c]Ph-N6-dA Adducts a
| W% | G | H | TS | |||||
|---|---|---|---|---|---|---|---|---|
| (kcal/mol) | (kcal/mol) | (kcal/mol) | ||||||
| Domain | (+) | (–) | (+) | (–) | (+) | (–) | (+) | (–) |
| I | 9.440 | 12.593 | –1.537 | –1.687 | 2.464 | 2.287 | 4.001 | 3.974 |
| II | 0.044 | 0.082 | 1.666 | 1.313 | 5.756 | 5.391 | 4.090 | 4.078 |
| III | 0.338 | 0.812 | 0.448 | –0.052 | 4.345 | 3.856 | 3.896 | 3.909 |
| IV | 88.430 | 84.785 | –2.871 | –2.824 | 0.955 | 0.997 | 3.826 | 3.821 |
| V | 1.741 | 1.714 | –0.529 | –0.498 | 3.240 | 3.249 | 3.769 | 3.747 |
| VI | 0.007 | 0.014 | 2.760 | 2.376 | 6.613 | 6.226 | 3.853 | 3.849 |
a
Statistical weights, W, are given in percents of the population. G, H, and S are conformational free energy, enthalpy, and entropy, respectively. T = 300 K