A1EF8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C8 | doub | 1.34Å | 1.35Å | Aromatic |
| C5 | C2 | sing | 1.47Å | 1.35Å | Aromatic |
| C8 | N1 | sing | 1.37Å | 1.35Å | Aromatic |
| C2 | C4 | doub | 1.40Å | 1.34Å | Aromatic |
| C2 | C1 | sing | 1.41Å | 1.37Å | Aromatic |
| N1 | C1 | sing | 1.38Å | 1.36Å | Aromatic |
| C4 | C7 | sing | 1.37Å | 1.38Å | Aromatic |
| C1 | C3 | doub | 1.39Å | 1.33Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.44Å | Aromatic |
| C3 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | N2 | sing | 1.48Å | 1.36Å | |
| N2 | O1 | sing | 1.22Å | 1.27Å | |
| N2 | O2 | doub | 1.22Å | 1.35Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C5 | C2 | 108.9° | 107.0° |
| C5 | C8 | N1 | 108.5° | 109.9° |
| C5 | C8 | H1 | 125.8° | 125.0° |
| C8 | C5 | H4 | 125.6° | 126.5° |
| C5 | C2 | C4 | 130.8° | 134.0° |
| C5 | C2 | C1 | 106.9° | 106.0° |
| C2 | C5 | H4 | 125.6° | 126.5° |
| C8 | N1 | C1 | 107.2° | 109.9° |
| N1 | C8 | H1 | 125.7° | 125.1° |
| C8 | N1 | H3 | 126.4° | 125.1° |
| C4 | C2 | C1 | 122.3° | 119.9° |
| C2 | C4 | C7 | 119.9° | 119.8° |
| C2 | C4 | H5 | 120.1° | 120.1° |
| C2 | C1 | N1 | 108.5° | 107.1° |
| C2 | C1 | C3 | 120.5° | 119.4° |
| N1 | C1 | C3 | 131.0° | 133.5° |
| C1 | N1 | H3 | 126.4° | 125.0° |
| C4 | C7 | C6 | 117.9° | 120.5° |
| C7 | C4 | H5 | 120.0° | 120.1° |
| C4 | C7 | H6 | 121.0° | 119.7° |
| C1 | C3 | C6 | 120.2° | 119.8° |
| C1 | C3 | H2 | 119.9° | 120.1° |
| C7 | C6 | C3 | 119.2° | 120.7° |
| C7 | C6 | N2 | 121.8° | 119.6° |
| C6 | C7 | H6 | 121.0° | 119.8° |
| C3 | C6 | N2 | 119.0° | 119.7° |
| C6 | C3 | H2 | 120.0° | 120.1° |
| C6 | N2 | O1 | 118.8° | 120.0° |
| C6 | N2 | O2 | 119.3° | 120.0° |
| O1 | N2 | O2 | 121.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C5 | C2 | H4 | 180.0° | 180.0° |
| C5 | C8 | N1 | H1 | 180.0° | 179.8° |
| C8 | C5 | C2 | C4 | 179.5° | 180.0° |
| C8 | C5 | C2 | C1 | 0.4° | 0.3° |
| C5 | C8 | N1 | C1 | 0.6° | 0.2° |
| C5 | C8 | N1 | H3 | 179.4° | 179.8° |
| C2 | C5 | C8 | N1 | 0.6° | 0.0° |
| C5 | C2 | C4 | C1 | 179.9° | 179.8° |
| C5 | C2 | C1 | N1 | 0.0° | 0.4° |
| C5 | C2 | C4 | C7 | 179.2° | 180.0° |
| C5 | C2 | C1 | C3 | 179.5° | 179.7° |
| C2 | C5 | C8 | H1 | 179.4° | 179.8° |
| C5 | C2 | C4 | H5 | 0.7° | 0.0° |
| C8 | N1 | C1 | C2 | 0.4° | 0.4° |
| C8 | N1 | C1 | H3 | 180.0° | 180.0° |
| C8 | N1 | C1 | C3 | 179.0° | 179.6° |
| N1 | C8 | C5 | H4 | 179.4° | 180.0° |
| C4 | C2 | C1 | N1 | 179.9° | 179.8° |
| C2 | C4 | C7 | H5 | 180.0° | 180.0° |
| C4 | C2 | C1 | C3 | 0.4° | 0.5° |
| C2 | C4 | C7 | C6 | 0.7° | 0.0° |
| C4 | C2 | C5 | H4 | 0.5° | 0.0° |
| C2 | C4 | C7 | H6 | 179.3° | 180.0° |
| C2 | C1 | N1 | C3 | 179.5° | 179.2° |
| C1 | C2 | C4 | C7 | 0.6° | 0.2° |
| C2 | C1 | C3 | C6 | 0.3° | 0.5° |
| C2 | C1 | C3 | H2 | 179.7° | 179.8° |
| C2 | C1 | N1 | H3 | 179.6° | 179.6° |
| C1 | C2 | C5 | H4 | 179.6° | 179.8° |
| C1 | C2 | C4 | H5 | 179.4° | 179.8° |
| N1 | C1 | C3 | C6 | 179.7° | 179.6° |
| C1 | N1 | C8 | H1 | 179.4° | 180.0° |
| N1 | C1 | C3 | H2 | 0.3° | 0.7° |
| C4 | C7 | C6 | H6 | 180.0° | 180.0° |
| C4 | C7 | C6 | C3 | 0.6° | 0.0° |
| C4 | C7 | C6 | N2 | 178.9° | 180.0° |
| C1 | C3 | C6 | C7 | 0.4° | 0.2° |
| C1 | C3 | C6 | H2 | 180.0° | 179.8° |
| C1 | C3 | C6 | N2 | 178.7° | 179.8° |
| C3 | C1 | N1 | H3 | 0.9° | 0.4° |
| C7 | C6 | C3 | N2 | 178.4° | 180.0° |
| C7 | C6 | N2 | O1 | 13.4° | 180.0° |
| C7 | C6 | N2 | O2 | 162.7° | 0.0° |
| C7 | C6 | C3 | H2 | 179.6° | 180.0° |
| C6 | C7 | C4 | H5 | 179.3° | 180.0° |
| C3 | C6 | N2 | O1 | 168.3° | 0.0° |
| C3 | C6 | N2 | O2 | 15.7° | 180.0° |
| C3 | C6 | C7 | H6 | 179.4° | 180.0° |
| C6 | N2 | O1 | O2 | 175.9° | 180.0° |
| N2 | C6 | C3 | H2 | 1.3° | 0.0° |
| N2 | C6 | C7 | H6 | 1.1° | 0.0° |
| H1 | C8 | N1 | H3 | 0.6° | 0.0° |
| H1 | C8 | C5 | H4 | 0.6° | 0.2° |
| H5 | C4 | C7 | H6 | 0.7° | 0.0° |
