A1C2U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C1 | doub | 1.21Å | 1.23Å | |
| C1 | C2 | sing | 1.47Å | 1.50Å | |
| C8 | C2 | doub | 1.40Å | 1.41Å | Aromatic |
| C8 | C7 | sing | 1.36Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.40Å | Aromatic |
| C5 | N1 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | N2 | sing | 1.36Å | 1.40Å | Aromatic |
| N1 | C6 | sing | 1.36Å | 1.34Å | Aromatic |
| N2 | C6 | doub | 1.30Å | 1.32Å | Aromatic |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | C2 | 118.7° | 120.0° |
| O2 | C1 | H4 | 120.6° | 120.0° |
| C1 | C2 | C8 | 120.2° | 119.9° |
| C1 | C2 | C3 | 119.0° | 119.9° |
| C2 | C1 | H4 | 120.7° | 120.0° |
| C2 | C8 | C7 | 121.2° | 120.4° |
| C8 | C2 | C3 | 120.8° | 120.2° |
| C2 | C8 | H5 | 119.4° | 119.8° |
| C8 | C7 | C5 | 117.5° | 120.2° |
| C8 | C7 | H1 | 121.2° | 119.9° |
| C7 | C8 | H5 | 119.4° | 119.8° |
| C2 | C3 | C4 | 118.1° | 119.5° |
| C2 | C3 | H2 | 121.0° | 120.3° |
| C7 | C5 | C4 | 122.1° | 120.2° |
| C7 | C5 | N1 | 132.0° | 133.8° |
| C5 | C7 | H1 | 121.3° | 119.9° |
| C3 | C4 | C5 | 120.3° | 119.6° |
| C3 | C4 | N2 | 130.5° | 133.5° |
| C4 | C3 | H2 | 121.0° | 120.2° |
| C4 | C5 | N1 | 105.9° | 106.0° |
| C5 | C4 | N2 | 109.3° | 106.9° |
| C5 | N1 | C6 | 106.7° | 107.4° |
| C5 | N1 | H6 | 126.7° | 126.3° |
| C4 | N2 | C6 | 104.1° | 109.6° |
| N1 | C6 | N2 | 114.1° | 110.1° |
| N1 | C6 | H3 | 123.0° | 124.9° |
| C6 | N1 | H6 | 126.7° | 126.3° |
| N2 | C6 | H3 | 122.9° | 125.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | C2 | H4 | 180.0° | 180.0° |
| O2 | C1 | C2 | C8 | 3.5° | 0.9° |
| O2 | C1 | C2 | C3 | 176.7° | 179.9° |
| C1 | C2 | C8 | C3 | 179.8° | 179.1° |
| C1 | C2 | C8 | C7 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 179.6° | 180.0° |
| C1 | C2 | C3 | H2 | 0.4° | 0.0° |
| C1 | C2 | C8 | H5 | 0.0° | 0.4° |
| C2 | C8 | C7 | H5 | 180.0° | 179.9° |
| C2 | C8 | C7 | C5 | 0.0° | 0.0° |
| C8 | C2 | C3 | C4 | 0.5° | 0.9° |
| C2 | C8 | C7 | H1 | 180.0° | 179.6° |
| C8 | C2 | C3 | H2 | 179.5° | 179.1° |
| C8 | C2 | C1 | H4 | 176.5° | 179.1° |
| C7 | C8 | C2 | C3 | 0.2° | 0.7° |
| C8 | C7 | C5 | H1 | 180.0° | 179.7° |
| C8 | C7 | C5 | C4 | 0.2° | 0.3° |
| C8 | C7 | C5 | N1 | 179.8° | 179.7° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.7° | 0.6° |
| C2 | C3 | C4 | N2 | 178.9° | 180.0° |
| C3 | C2 | C1 | H4 | 3.4° | 0.0° |
| C3 | C2 | C8 | H5 | 179.8° | 179.4° |
| C7 | C5 | C4 | C3 | 0.6° | 0.0° |
| C7 | C5 | C4 | N1 | 180.0° | 180.0° |
| C7 | C5 | C4 | N2 | 179.1° | 179.6° |
| C7 | C5 | N1 | C6 | 179.5° | 180.0° |
| C5 | C7 | C8 | H5 | 180.0° | 179.9° |
| C7 | C5 | N1 | H6 | 0.5° | 0.1° |
| C3 | C4 | C5 | N2 | 179.7° | 179.6° |
| C3 | C4 | C5 | N1 | 179.4° | 180.0° |
| C3 | C4 | N2 | C6 | 179.5° | 179.8° |
| C4 | C5 | N1 | C6 | 0.5° | 0.0° |
| C5 | C4 | N2 | C6 | 0.9° | 0.7° |
| C4 | C5 | C7 | H1 | 179.8° | 180.0° |
| C5 | C4 | C3 | H2 | 179.3° | 179.4° |
| C4 | C5 | N1 | H6 | 179.4° | 179.9° |
| N1 | C5 | C4 | N2 | 0.9° | 0.5° |
| C5 | N1 | C6 | H6 | 180.0° | 179.9° |
| C5 | N1 | C6 | N2 | 0.0° | 0.4° |
| N1 | C5 | C7 | H1 | 0.2° | 0.0° |
| C5 | N1 | C6 | H3 | 180.0° | 180.0° |
| C4 | N2 | C6 | N1 | 0.6° | 0.7° |
| N2 | C4 | C3 | H2 | 1.1° | 0.0° |
| C4 | N2 | C6 | H3 | 179.5° | 179.7° |
| N1 | C6 | N2 | H3 | 180.0° | 179.6° |
| N2 | C6 | N1 | H6 | 180.0° | 179.5° |
| H1 | C7 | C8 | H5 | 0.1° | 0.3° |
| H3 | C6 | N1 | H6 | 0.0° | 0.1° |
