Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1' | O1' | doub | 1.21Å | 1.21Å | |
| C1' | O2' | sing | 1.35Å | 1.32Å | |
| C1' | C1 | sing | 1.47Å | 1.51Å | |
| O2' | HO2' | sing | 0.97Å | 0.95Å | |
| C1 | C2 | sing | 1.40Å | 1.42Å | Aromatic |
| C1 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | N6 | sing | 1.39Å | 1.43Å | |
| N6 | HN61 | sing | 0.97Å | 1.02Å | |
| N6 | HN62 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1' | C1' | O2' | 124.8° | 120.0° |
| O1' | C1' | C1 | 122.6° | 120.0° |
| O2' | C1' | C1 | 110.2° | 120.0° |
| C1' | O2' | HO2' | 124.8° | 120.1° |
| C1' | C1 | C2 | 119.8° | 120.2° |
| C1' | C1 | C6 | 121.2° | 120.2° |
| C2 | C1 | C6 | 119.0° | 119.6° |
| C1 | C2 | C3 | 120.6° | 119.9° |
| C1 | C2 | H2 | 120.9° | 120.1° |
| C1 | C6 | C5 | 119.2° | 119.6° |
| C1 | C6 | N6 | 122.1° | 120.2° |
| C3 | C2 | H2 | 118.6° | 120.1° |
| C2 | C3 | C4 | 119.8° | 120.4° |
| C2 | C3 | H3 | 119.4° | 119.8° |
| C4 | C3 | H3 | 120.8° | 119.9° |
| C3 | C4 | C5 | 119.9° | 120.4° |
| C3 | C4 | H4 | 120.8° | 119.8° |
| C5 | C4 | H4 | 119.3° | 119.8° |
| C4 | C5 | C6 | 121.6° | 120.1° |
| C4 | C5 | H5 | 119.0° | 119.9° |
| C6 | C5 | H5 | 119.5° | 120.0° |
| C5 | C6 | N6 | 118.6° | 120.2° |
| C6 | N6 | HN61 | 122.2° | 120.1° |
| C6 | N6 | HN62 | 107.7° | 120.0° |
| HN61 | N6 | HN62 | 107.7° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1' | C1' | O2' | C1 | 162.6° | 180.0° |
| O1' | C1' | O2' | HO2' | 180.0° | 0.0° |
| O1' | C1' | C1 | C2 | 167.5° | 174.1° |
| O1' | C1' | C1 | C6 | 13.7° | 5.4° |
| O2' | C1' | C1 | C2 | 29.5° | 5.9° |
| O2' | C1' | C1 | C6 | 149.3° | 174.7° |
| C1 | C1' | O2' | HO2' | 17.5° | 180.0° |
| C1' | C1 | C2 | C6 | 178.9° | 179.4° |
| C1' | C1 | C2 | C3 | 179.3° | 179.9° |
| C1' | C1 | C2 | H2 | 0.7° | 0.2° |
| C1' | C1 | C6 | C5 | 179.8° | 180.0° |
| C1' | C1 | C6 | N6 | 0.2° | 0.3° |
| C1 | C2 | C3 | H2 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 2.0° | 0.3° |
| C1 | C2 | C3 | H3 | 178.0° | 179.8° |
| C2 | C1 | C6 | C5 | 1.3° | 0.6° |
| C2 | C1 | C6 | N6 | 178.7° | 179.7° |
| C6 | C1 | C2 | C3 | 1.8° | 0.6° |
| C6 | C1 | C2 | H2 | 178.2° | 179.7° |
| C1 | C6 | C5 | C4 | 1.1° | 0.3° |
| C1 | C6 | C5 | N6 | 180.0° | 179.7° |
| C1 | C6 | C5 | H5 | 178.9° | 179.7° |
| C1 | C6 | N6 | HN61 | 180.0° | 173.9° |
| C1 | C6 | N6 | HN62 | 54.7° | 6.3° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 1.7° | 0.0° |
| C2 | C3 | C4 | H4 | 178.3° | 179.9° |
| H2 | C2 | C3 | C4 | 178.0° | 180.0° |
| H2 | C2 | C3 | H3 | 2.0° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 1.3° | 0.0° |
| C3 | C4 | C5 | H5 | 178.7° | 180.0° |
| H3 | C3 | C4 | C5 | 178.3° | 179.9° |
| H3 | C3 | C4 | H4 | 1.7° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | N6 | 178.9° | 180.0° |
| H4 | C4 | C5 | C6 | 178.7° | 179.9° |
| H4 | C4 | C5 | H5 | 1.3° | 0.1° |
| C5 | C6 | N6 | HN61 | 0.1° | 5.8° |
| C5 | C6 | N6 | HN62 | 125.3° | 174.0° |
| H5 | C5 | C6 | N6 | 1.1° | 0.0° |
| C6 | N6 | HN61 | HN62 | 125.4° | 179.8° |
