A1ED5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | O1 | sing | 1.44Å | 1.43Å | |
| C6 | C3 | sing | 1.51Å | 1.50Å | |
| O1 | C5 | sing | 1.44Å | 1.43Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.50Å | |
| C2 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | N1 | sing | 1.40Å | 1.40Å | |
| C1 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C6 | C3 | 103.8° | 105.9° |
| C6 | O1 | C5 | 109.7° | 104.8° |
| O1 | C6 | H5 | 110.9° | 110.2° |
| O1 | C6 | H6 | 110.9° | 110.1° |
| C6 | C3 | C2 | 130.6° | 132.6° |
| C6 | C3 | C4 | 108.4° | 107.3° |
| C3 | C6 | H5 | 110.9° | 110.4° |
| C3 | C6 | H6 | 110.8° | 110.0° |
| O1 | C5 | C4 | 104.2° | 106.0° |
| O1 | C5 | H3 | 110.8° | 110.2° |
| O1 | C5 | H4 | 110.8° | 110.2° |
| C2 | C3 | C4 | 121.0° | 120.1° |
| C3 | C2 | C1 | 118.7° | 119.8° |
| C3 | C2 | H9 | 120.6° | 120.1° |
| C3 | C4 | C5 | 108.1° | 107.2° |
| C3 | C4 | C7 | 120.6° | 120.2° |
| C5 | C4 | C7 | 131.3° | 132.6° |
| C4 | C5 | H3 | 110.8° | 110.1° |
| C4 | C5 | H4 | 110.8° | 110.1° |
| C2 | C1 | N1 | 119.8° | 120.1° |
| C2 | C1 | C8 | 119.9° | 119.9° |
| C1 | C2 | H9 | 120.6° | 120.1° |
| C4 | C7 | C8 | 119.0° | 120.0° |
| C4 | C7 | H7 | 120.5° | 120.0° |
| N1 | C1 | C8 | 120.4° | 120.0° |
| C1 | N1 | H1 | 109.5° | 120.1° |
| C1 | N1 | H2 | 109.5° | 120.0° |
| C1 | C8 | C7 | 120.8° | 120.0° |
| C1 | C8 | H8 | 119.6° | 120.0° |
| C8 | C7 | H7 | 120.5° | 120.0° |
| C7 | C8 | H8 | 119.6° | 120.0° |
| H1 | N1 | H2 | 109.5° | 120.0° |
| H3 | C5 | H4 | 109.4° | 110.1° |
| H5 | C6 | H6 | 109.5° | 110.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C6 | C3 | H5 | 119.1° | 119.3° |
| O1 | C6 | C3 | H6 | 119.1° | 119.0° |
| O1 | C6 | C3 | C2 | 166.9° | 161.8° |
| O1 | C6 | C3 | C4 | 14.9° | 17.8° |
| C6 | O1 | C5 | C4 | 23.4° | 28.8° |
| C6 | O1 | C5 | H3 | 142.6° | 147.9° |
| C6 | O1 | C5 | H4 | 95.7° | 90.4° |
| O1 | C6 | H5 | H6 | 122.6° | 121.7° |
| C3 | C6 | O1 | C5 | 24.0° | 28.7° |
| C6 | C3 | C2 | C4 | 178.0° | 179.6° |
| C6 | C3 | C4 | C5 | 1.0° | 0.1° |
| C6 | C3 | C2 | C1 | 179.0° | 179.9° |
| C6 | C3 | C4 | C7 | 179.7° | 179.9° |
| C3 | C6 | H5 | H6 | 122.6° | 121.7° |
| C6 | C3 | C2 | H9 | 1.0° | 0.2° |
| O1 | C5 | C4 | C3 | 13.3° | 17.9° |
| O1 | C5 | C4 | H3 | 119.2° | 119.1° |
| O1 | C5 | C4 | H4 | 119.2° | 119.2° |
| O1 | C5 | C4 | C7 | 165.8° | 162.3° |
| O1 | C5 | H3 | H4 | 122.5° | 121.8° |
| C5 | O1 | C6 | H5 | 95.1° | 90.6° |
| C5 | O1 | C6 | H6 | 143.0° | 147.6° |
| C2 | C3 | C4 | C5 | 179.4° | 179.7° |
| C3 | C2 | C1 | H9 | 180.0° | 179.7° |
| C2 | C3 | C4 | C7 | 1.3° | 0.5° |
| C3 | C2 | C1 | N1 | 179.3° | 179.7° |
| C3 | C2 | C1 | C8 | 0.1° | 0.3° |
| C2 | C3 | C6 | H5 | 74.0° | 79.0° |
| C2 | C3 | C6 | H6 | 47.8° | 42.8° |
| C3 | C4 | C5 | C7 | 179.1° | 179.8° |
| C4 | C3 | C2 | C1 | 1.1° | 0.5° |
| C3 | C4 | C7 | C8 | 0.7° | 0.2° |
| C3 | C4 | C5 | H3 | 132.4° | 137.1° |
| C3 | C4 | C5 | H4 | 105.9° | 101.3° |
| C4 | C3 | C6 | H5 | 104.2° | 101.4° |
| C4 | C3 | C6 | H6 | 134.0° | 136.8° |
| C3 | C4 | C7 | H7 | 179.3° | 179.7° |
| C4 | C3 | C2 | H9 | 178.9° | 179.8° |
| C5 | C4 | C7 | C8 | 179.7° | 180.0° |
| C4 | C5 | H3 | H4 | 122.5° | 121.7° |
| C5 | C4 | C7 | H7 | 0.3° | 0.0° |
| C2 | C1 | N1 | C8 | 179.4° | 180.0° |
| C2 | C1 | C8 | C7 | 0.5° | 0.0° |
| C2 | C1 | N1 | H1 | 180.0° | 179.9° |
| C2 | C1 | N1 | H2 | 60.0° | 0.3° |
| C2 | C1 | C8 | H8 | 179.5° | 180.0° |
| C4 | C7 | C8 | C1 | 0.2° | 0.0° |
| C4 | C7 | C8 | H7 | 180.0° | 180.0° |
| C7 | C4 | C5 | H3 | 46.7° | 43.2° |
| C7 | C4 | C5 | H4 | 75.0° | 78.5° |
| C4 | C7 | C8 | H8 | 179.8° | 180.0° |
| N1 | C1 | C8 | C7 | 179.9° | 180.0° |
| C1 | N1 | H1 | H2 | 120.0° | 179.8° |
| N1 | C1 | C8 | H8 | 0.1° | 0.0° |
| N1 | C1 | C2 | H9 | 0.7° | 0.0° |
| C1 | C8 | C7 | H8 | 180.0° | 180.0° |
| C8 | C1 | N1 | H1 | 0.5° | 0.0° |
| C8 | C1 | N1 | H2 | 120.6° | 179.7° |
| C1 | C8 | C7 | H7 | 179.8° | 180.0° |
| C8 | C1 | C2 | H9 | 179.9° | 180.0° |
| H7 | C7 | C8 | H8 | 0.2° | 0.0° |
