Table 5. Pseudorotational Angle (P), Pucker Amplitude (ν), and Torsion Angles, Measured for Models Generated Using M06-2X/6G*a.
| entry | # Na atoms | P (deg) | ν_max | χ | α | β | γ | d | ε | ζ | κ |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 52 | 0 | 7.5 ± 18.6 | 38.5 ± 10.6 | –163.3 ± 17.2 | –54.9 ± 38.6 | 162.1 ± 31.1 | 55.6 ± 19.1 | 86.1 ± 13.4 | –146.5 ± 27.3 | –75.5 ± 33.9 | 25.7 ± 148.4 |
| 53 | 6 | 10.3 ± 24.1 | 41.3 ± 10.9 | –160.7 ± 11.9 | –117.8 ± 119.9 | 153.8 ± 79.9 | 50.9 ± 21.5 | 81.1 ± 19.9 | –149.7 ± 60.9 | –74.9 ± 73.2 | –75.5 ± 137.9 |
| 54 | 10 | 6.8 ± 8.4 | 44.7 ± 16.7 | –182.8 ± 48.4 | –97.5 ± 61.9 | 149.2 ± 67.2 | 60.3 ± 7.4 | 78.7 ± 12.9 | –107.9 ± 94.5 | –107.3 ± 78.3 | –30.1 ± 84.9 |
| 55 | 16 | 1.1 ± 19.3 | 43.6 ± 6.9 | –174.9 ± 49.9 | –89.4 ± 61.4 | 133.9 ± 63.5 | 64.2 ± 22.3 | 79.9 ± 19.7 | –119.3 ± 83.5 | –89.1 ± 86.1 | –45.4 ± 133.9 |
a
Standard deviation values larger than 25% of the average value, shown, were considered as angles leading to a larger structural impact.