Valence angles values at nitrogen atoms in crystal structure of 2k (X-ray), and calculated at the WB97XD/6-31+G(d) level of theory (DFT). The numbering of valence angles are the same as numbering atoms scheme in Fig. 1. Not that the absolute configuration R is imposed at the C5 and C24 carbon atoms.
| The valence angle [°] | Stereomer | |||||
|---|---|---|---|---|---|---|
| R,S,R DFT | X-ray | R,R,R DFT | X-ray | R,R,S DFT | R,S,S DFT | |
| C6–N1–H1 or C25–N3–H3 | 112.3 | 116.7 | 113.6 | 115.2 | 114.2 | 113.1 |
| C5–N1–H1 or C24–N3–H3 | 113.2 | 115.8 | 112.3 | 117.1 | 113.1 | 113.3 |
| C6–N1–C5 or C25–N3–C24 | 126.1 | 125.4 | 123.1 | 124.9 | 123.5 | 126.2 |
| Sum of the valence angles | 351.6 | 357.9 | 349.0 | 357.2 | 350.8 | 352.6 |
| C16–N2–H2 or C35–N4–H4 | 111.6 | 115.9 | 111.1 | 113.9 | 111.5 | 111.5 |
| C19–N2–H2 or C38–N4–H4 | 113.4 | 116.9 | 112.8 | 113.2 | 113.2 | 113.3 |
| C16–N2–C19 or C35–N4–C38 | 121.8 | 125.2 | 120.7 | 123.3 | 121.6 | 121.5 |
| Sum of the valence angles | 346.8 | 358.0 | 344.9 | 350.4 | 346.3 | 346.3 |