2AC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C1 | sing | 1.40Å | 1.45Å | |
| N | HN1 | sing | 0.97Å | 1.02Å | |
| N | HN2 | sing | 0.97Å | 1.02Å | |
| O | C2 | sing | 1.36Å | 1.44Å | |
| O | HO | sing | 0.97Å | 0.95Å | |
| C1 | C2 | doub | 1.39Å | 1.44Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.36Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.38Å | 1.52Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C8 | sing | 1.51Å | 1.51Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| C8 | H83 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N | HN1 | 108.5° | 120.0° |
| C1 | N | HN2 | 119.9° | 120.0° |
| N | C1 | C2 | 119.9° | 120.1° |
| N | C1 | C6 | 119.5° | 120.1° |
| HN1 | N | HN2 | 108.5° | 120.0° |
| C2 | O | HO | 118.7° | 106.8° |
| O | C2 | C1 | 118.7° | 120.1° |
| O | C2 | C3 | 119.6° | 120.1° |
| C2 | C1 | C6 | 120.6° | 119.8° |
| C1 | C2 | C3 | 121.7° | 119.8° |
| C1 | C6 | C5 | 120.0° | 120.0° |
| C1 | C6 | H6 | 119.0° | 120.0° |
| C2 | C3 | C4 | 120.0° | 120.1° |
| C2 | C3 | H3 | 119.4° | 120.0° |
| C4 | C3 | H3 | 120.6° | 119.9° |
| C3 | C4 | C5 | 117.8° | 120.1° |
| C3 | C4 | H4 | 117.0° | 120.0° |
| C5 | C4 | H4 | 125.2° | 119.9° |
| C4 | C5 | C6 | 119.8° | 120.2° |
| C4 | C5 | C8 | 118.4° | 119.9° |
| C6 | C5 | C8 | 121.8° | 119.9° |
| C5 | C6 | H6 | 120.9° | 120.1° |
| C5 | C8 | H81 | 109.0° | 109.5° |
| C5 | C8 | H82 | 118.4° | 109.4° |
| C5 | C8 | H83 | 109.0° | 109.5° |
| H81 | C8 | H82 | 109.0° | 109.5° |
| H81 | C8 | H83 | 101.1° | 109.5° |
| H82 | C8 | H83 | 109.0° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N | HN1 | HN2 | 131.7° | 179.9° |
| N | C1 | C2 | O | 0.3° | 0.1° |
| N | C1 | C2 | C6 | 179.9° | 179.9° |
| N | C1 | C2 | C3 | 179.9° | 180.0° |
| N | C1 | C6 | C5 | 179.9° | 179.7° |
| N | C1 | C6 | H6 | 0.1° | 0.2° |
| HN1 | N | C1 | C2 | 54.7° | 0.1° |
| HN1 | N | C1 | C6 | 125.2° | 179.8° |
| HN2 | N | C1 | C2 | 180.0° | 180.0° |
| HN2 | N | C1 | C6 | 0.1° | 0.1° |
| O | C2 | C1 | C3 | 179.8° | 179.9° |
| O | C2 | C1 | C6 | 179.9° | 179.8° |
| O | C2 | C3 | C4 | 179.9° | 180.0° |
| O | C2 | C3 | H3 | 0.1° | 0.1° |
| HO | O | C2 | C1 | 180.0° | 90.0° |
| HO | O | C2 | C3 | 0.1° | 90.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.5° |
| C2 | C1 | C6 | H6 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.1° |
| C1 | C6 | C5 | C4 | 0.0° | 0.6° |
| C1 | C6 | C5 | H6 | 180.0° | 179.5° |
| C1 | C6 | C5 | C8 | 180.0° | 179.8° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| C3 | C4 | C5 | C8 | 180.0° | 180.0° |
| H3 | C3 | C4 | C5 | 179.9° | 179.9° |
| H3 | C3 | C4 | H4 | 0.1° | 0.1° |
| C4 | C5 | C6 | C8 | 180.0° | 179.7° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C8 | H81 | 54.7° | 90.1° |
| C4 | C5 | C8 | H82 | 180.0° | 149.9° |
| C4 | C5 | C8 | H83 | 54.7° | 30.0° |
| H4 | C4 | C5 | C6 | 179.9° | 179.7° |
| H4 | C4 | C5 | C8 | 0.0° | 0.0° |
| C6 | C5 | C8 | H81 | 125.3° | 90.3° |
| C6 | C5 | C8 | H82 | 0.0° | 29.7° |
| C6 | C5 | C8 | H83 | 125.2° | 149.6° |
| C8 | C5 | C6 | H6 | 0.0° | 0.3° |
| C5 | C8 | H81 | H82 | 130.6° | 119.9° |
| C5 | C8 | H81 | H83 | 114.7° | 120.1° |
| C5 | C8 | H82 | H83 | 125.3° | 120.0° |
| H81 | C8 | H82 | H83 | 109.5° | 120.0° |
