TABLE 2.
Interatomic separations, and their fluctuations, between the two nitrogen atoms of the DAB (or NH3) ligand and potential hydrogen-bonding acceptors
| Adduct | N (5′)…T5O4 | N (5′)…G*6O6 | N (5′)…p6O2 | N (3′)…G*7O6 | N (3′)…T8O4 |
|---|---|---|---|---|---|
 -TGGT
|
4.9 (±0.8) | 4.2 (±0.3) | 4.3 (±1.0) | 3.4 (±0.2) | 3.3 (±0.4) |
| Pt(R,R-DAB)2+-TGGT | |||||
| α−γ+ at T5-G*6 | 5.2 (±1.0) | 3.9 (±0.4) | 4.6 (±1.2) | 3.2 (±0.2) | 3.1 (±0.3) |
| DAB equatorial (50%) | 5.4 (±1.0) | 4.0 (±0.3) | 4.6 (±1.3) | 3.3 (±0.2) | 3.1 (±0.2) |
| DAB axial (50%) | 5.0 (±1.0) | 3.8 (±0.4) | 4.6 (±1.1) | 3.2 (±0.2) | 3.1 (±0.3) |
| Pt(R,R-DAB)2+-TGGT | |||||
| αtγt at T5-G*6 | 3.7 (±0.7) | 4.0 (±0.3) | 7.3 (±1.3) | 3.1 (±0.2) | 3.2 (±0.3) |
| DAB equatorial (37%) | 3.8 (±0.7) | 4.1 (±0.3) | 7.2 (±1.2) | 3.2 (±0.2) | 3.1 (±0.2) |
| DAB axial (63%) | 3.6 (±0.7) | 4.0 (±0.3) | 7.4 (±1.4) | 3.1 (±0.1) | 3.2 (±0.4) |
| Pt(S,S-DAB)2+-TGGT | |||||
| α−γ+ at T5-G*6 | 4.7 (±0.8) | 3.9 (±0.4) | 5.1 (±1.3) | 3.3 (±0.2) | 3.2 (±0.3) |
| DAB equatorial (56%) | 5.0 (±0.6) | 4.1 (±0.3) | 4.5 (±1.3) | 3.3 (±0.2) | 3.1 (±0.3) |
| DAB axial (44%) | 4.3 (±0.7) | 3.7 (±0.4) | 5.8 (±0.9) | 3.3 (±0.2) | 3.2 (±0.3) |
| Pt(S,S-DAB)2+-TGGT | |||||
| αtγt at T5-G*6 | 3.4 (±0.4) | 3.7 (±0.4) | 8.9 (±0.9) | 3.2 (±0.2) | 3.2 (±0.3) |
| DAB equatorial (31%) | 3.3 (±0.3) | 3.5 (±0.3) | 9.6 (±0.8) | 3.2 (±0.2) | 3.2 (±0.3) |
| DAB axial (69%) | 3.5 (±0.5) | 3.9 (±0.4) | 8.6 (±0.7) | 3.2 (±0.2) | 3.2 (±0.3) |
Separation values, given in Å, were time-averaged over the MD simulations. Fluctuation values are given in parentheses as standard deviations. The phosphate 5′ to G*6 is labeled p6.