Table 7.
The calculated and experimental values of the bond lengths, bond angles and torsion angles of compounds 13, 15, and 16.
| 13 | 15 | 16 | Calculated | ||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| Cal | Exp | Cal | Exp | Cal | Exp | 1 | 2 | 3 | 8 | 18 | |
| Bond lengths (Å) | |||||||||||
| C1-N7 | 1.41 | 1.413 | 1.40 | 1.4243 | 1.41 | 1.4181 | 1.40 | 1.41 | 1.41 | 1.40 | 1.41 |
| N7-C8 | 1.29 | 1.276 | 1.28 | 1.2673 | 1.28 | 1.2677 | 1.28 | 1.29 | 1.29 | 1.27 | 1.28 |
| C8-C1' | 1.45 | 1.452 | 1.47 | 1.4680 | 1.47 | 1.4650 | 1.47 | 1.44 | 1.45 | 1.46 | 1.47 |
| C2'-O2' | 1.34 | 1.358 | - | - | - | - | - | 1.37 | 1.35 | - | - |
| C3'-O3' | 1.37 | - | 1.37 | 1.3601 | 1.36 | 1.3673 | 1.36 | - | - | 1.37 | 1.36 |
| C5'-O4' | - | - | - | - | - | - | 1.37 | 1.36 | - | 1.36 | - |
| C5'-O5' | 1.37 | 1.382 | - | - | 1.37 | 1.3694 | 1.38 | - | 1.37 | - | - |
| C6'-O6' | - | - | - | - | - | - | - | 1.34 | - | - | - |
| Bond angles (°) | |||||||||||
| C2-C1-N7 | 125 | 123.31 | 126 | 122.15 | 126 | 122.79 | 123 | 123 | 123 | 123 | 123 |
| C1-N7-C8 | 124 | 121.07 | 123 | 119.72 | 123 | 118.20 | 121 | 122 | 122 | 120 | 121 |
| N7-C8-C1’ | 122 | 122.43 | 122 | 123.96 | 123 | 124.02 | 123 | 122 | 122 | 123 | 123 |
| Torsion angles (°) | |||||||||||
| C2-C1-N7-C8 | 0 | −155.52 | 0 | −43.09 | 0 | 34.70 | 37 | 32 | 34 | 36 | 30 |
| C1-N7-C8-C1' | −180 | −175.32 | −180 | 174.26 | −180 | −179.25 | −177 | −177 | −177 | −177 | −177 |
| N7-C8-C1'-C2’ | 0 | 0 | 0 | −1.1 | 0 | −174.83 | 2 | 0 | 1 | 1 | 1 |