A1ED9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.21Å | 1.23Å | |
| C6 | N1 | sing | 1.34Å | 1.36Å | Aromatic |
| C6 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.46Å | 1.45Å | |
| C2 | C1 | sing | 1.51Å | 1.49Å | |
| N1 | C5 | sing | 1.36Å | 1.36Å | Aromatic |
| C3 | C4 | sing | 1.47Å | 1.43Å | Aromatic |
| C5 | C4 | doub | 1.34Å | 1.36Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 121.4° | 120.0° |
| O1 | C2 | C1 | 120.4° | 120.0° |
| N1 | C6 | C3 | 108.3° | 108.2° |
| C6 | N1 | C5 | 109.5° | 110.4° |
| C6 | N1 | H1 | 125.2° | 124.7° |
| N1 | C6 | H4 | 125.8° | 125.9° |
| C6 | C3 | C2 | 128.1° | 127.1° |
| C6 | C3 | C4 | 106.2° | 105.9° |
| C3 | C6 | H4 | 125.9° | 125.9° |
| C3 | C2 | C1 | 118.3° | 120.0° |
| C2 | C3 | C4 | 125.7° | 127.0° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C2 | C1 | H7 | 109.5° | 109.4° |
| N1 | C5 | C4 | 108.6° | 109.2° |
| C5 | N1 | H1 | 125.3° | 124.8° |
| N1 | C5 | H3 | 125.7° | 125.4° |
| C3 | C4 | C5 | 107.4° | 106.3° |
| C3 | C4 | H2 | 126.3° | 126.8° |
| C5 | C4 | H2 | 126.3° | 126.8° |
| C4 | C5 | H3 | 125.7° | 125.4° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H5 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | C6 | 17.1° | 0.0° |
| O1 | C2 | C3 | C1 | 179.9° | 179.9° |
| O1 | C2 | C3 | C4 | 165.3° | 179.7° |
| O1 | C2 | C1 | H5 | 0.0° | 180.0° |
| O1 | C2 | C1 | H6 | 120.0° | 59.9° |
| O1 | C2 | C1 | H7 | 120.0° | 60.1° |
| N1 | C6 | C3 | H4 | 180.0° | 180.0° |
| N1 | C6 | C3 | C2 | 178.7° | 179.9° |
| C6 | N1 | C5 | H1 | 180.0° | 179.6° |
| N1 | C6 | C3 | C4 | 0.7° | 0.2° |
| C6 | N1 | C5 | C4 | 0.5° | 0.3° |
| C6 | N1 | C5 | H3 | 179.5° | 179.8° |
| C6 | C3 | C2 | C4 | 177.7° | 179.6° |
| C6 | C3 | C2 | C1 | 162.9° | 180.0° |
| C3 | C6 | N1 | C5 | 0.1° | 0.0° |
| C6 | C3 | C4 | C5 | 0.9° | 0.4° |
| C3 | C6 | N1 | H1 | 179.8° | 179.7° |
| C6 | C3 | C4 | H2 | 179.1° | 180.0° |
| C2 | C3 | C4 | C5 | 179.0° | 179.9° |
| C2 | C3 | C4 | H2 | 1.0° | 0.3° |
| C2 | C3 | C6 | H4 | 1.3° | 0.0° |
| C3 | C2 | C1 | H5 | 179.9° | 0.1° |
| C3 | C2 | C1 | H6 | 59.9° | 120.0° |
| C3 | C2 | C1 | H7 | 60.1° | 120.0° |
| C1 | C2 | C3 | C4 | 14.8° | 0.4° |
| C2 | C1 | H5 | H6 | 120.0° | 120.1° |
| C2 | C1 | H5 | H7 | 120.0° | 120.0° |
| C2 | C1 | H6 | H7 | 120.0° | 120.0° |
| N1 | C5 | C4 | C3 | 0.9° | 0.5° |
| N1 | C5 | C4 | H3 | 180.0° | 179.9° |
| N1 | C5 | C4 | H2 | 179.1° | 179.9° |
| C5 | N1 | C6 | H4 | 179.9° | 180.0° |
| C3 | C4 | C5 | H2 | 180.0° | 179.6° |
| C3 | C4 | C5 | H3 | 179.1° | 179.6° |
| C4 | C3 | C6 | H4 | 179.3° | 179.8° |
| C4 | C5 | N1 | H1 | 179.5° | 180.0° |
| H1 | N1 | C5 | H3 | 0.5° | 0.1° |
| H1 | N1 | C6 | H4 | 0.2° | 0.4° |
| H2 | C4 | C5 | H3 | 0.9° | 0.0° |
| H5 | C1 | H6 | H7 | 120.0° | 120.0° |
