A1BB7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C7 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| N2 | N3 | sing | 1.28Å | 1.40Å | Aromatic |
| C5 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | N1 | sing | 1.32Å | 1.35Å | Aromatic |
| C6 | C4 | sing | 1.48Å | 1.49Å | |
| C6 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.40Å | 1.38Å | Aromatic |
| N3 | C9 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C8 | N2 | 119.8° | 119.9° |
| C8 | C7 | C6 | 119.4° | 117.8° |
| C7 | C8 | H2 | 120.1° | 120.0° |
| C8 | C7 | H3 | 120.3° | 121.1° |
| C8 | N2 | N3 | 121.4° | 122.5° |
| N2 | C8 | H2 | 120.1° | 120.1° |
| C7 | C6 | C4 | 121.1° | 121.1° |
| C7 | C6 | C9 | 119.0° | 117.7° |
| C6 | C7 | H3 | 120.3° | 121.1° |
| N2 | N3 | C9 | 119.8° | 122.3° |
| C1 | C5 | C4 | 120.3° | 119.0° |
| C5 | C1 | N1 | 121.7° | 120.9° |
| C1 | C5 | H4 | 119.8° | 120.5° |
| C5 | C1 | H5 | 119.2° | 119.6° |
| C5 | C4 | C6 | 123.0° | 120.9° |
| C5 | C4 | C3 | 116.9° | 118.2° |
| C4 | C5 | H4 | 119.9° | 120.5° |
| C1 | N1 | C2 | 119.1° | 122.0° |
| N1 | C1 | H5 | 119.2° | 119.5° |
| C4 | C6 | C9 | 119.9° | 121.1° |
| C6 | C4 | C3 | 120.1° | 120.9° |
| C6 | C9 | N3 | 120.7° | 119.7° |
| C6 | C9 | H1 | 119.6° | 120.2° |
| C4 | C3 | C2 | 120.7° | 119.1° |
| C4 | C3 | H6 | 119.6° | 120.5° |
| N3 | C9 | H1 | 119.7° | 120.2° |
| N1 | C2 | C3 | 121.3° | 120.8° |
| N1 | C2 | H7 | 119.3° | 119.5° |
| C2 | C3 | H6 | 119.6° | 120.4° |
| C3 | C2 | H7 | 119.4° | 119.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C8 | N2 | H2 | 180.0° | 179.8° |
| C8 | C7 | C6 | H3 | 180.0° | 179.8° |
| C7 | C8 | N2 | N3 | 1.1° | 0.0° |
| C8 | C7 | C6 | C4 | 179.9° | 180.0° |
| C8 | C7 | C6 | C9 | 0.6° | 0.5° |
| N2 | C8 | C7 | C6 | 0.3° | 0.2° |
| C8 | N2 | N3 | C9 | 0.9° | 0.0° |
| N2 | C8 | C7 | H3 | 179.7° | 179.9° |
| C7 | C6 | C4 | C5 | 4.7° | 0.3° |
| C7 | C6 | C4 | C9 | 179.5° | 179.5° |
| C7 | C6 | C4 | C3 | 173.8° | 180.0° |
| C7 | C6 | C9 | N3 | 0.7° | 0.5° |
| C7 | C6 | C9 | H1 | 179.3° | 179.7° |
| C6 | C7 | C8 | H2 | 179.7° | 180.0° |
| N2 | N3 | C9 | C6 | 0.0° | 0.2° |
| N2 | N3 | C9 | H1 | 180.0° | 180.0° |
| N3 | N2 | C8 | H2 | 178.9° | 179.8° |
| C1 | C5 | C4 | H4 | 180.0° | 180.0° |
| C5 | C1 | N1 | H5 | 180.0° | 179.9° |
| C1 | C5 | C4 | C6 | 179.5° | 180.0° |
| C1 | C5 | C4 | C3 | 0.9° | 0.2° |
| C5 | C1 | N1 | C2 | 0.0° | 0.3° |
| C4 | C5 | C1 | N1 | 0.5° | 0.1° |
| C5 | C4 | C6 | C3 | 178.5° | 179.7° |
| C5 | C4 | C6 | C9 | 174.8° | 179.8° |
| C5 | C4 | C3 | C2 | 1.0° | 0.3° |
| C4 | C5 | C1 | H5 | 179.5° | 180.0° |
| C5 | C4 | C3 | H6 | 179.0° | 179.7° |
| C1 | N1 | C2 | C3 | 0.1° | 0.3° |
| N1 | C1 | C5 | H4 | 179.6° | 179.9° |
| C1 | N1 | C2 | H7 | 179.9° | 179.7° |
| C4 | C6 | C9 | N3 | 179.8° | 180.0° |
| C6 | C4 | C3 | C2 | 179.6° | 180.0° |
| C4 | C6 | C9 | H1 | 0.2° | 0.2° |
| C4 | C6 | C7 | H3 | 0.1° | 0.2° |
| C6 | C4 | C5 | H4 | 0.5° | 0.1° |
| C6 | C4 | C3 | H6 | 0.4° | 0.0° |
| C9 | C6 | C4 | C3 | 6.7° | 0.5° |
| C6 | C9 | N3 | H1 | 180.0° | 179.8° |
| C9 | C6 | C7 | H3 | 179.4° | 179.7° |
| C4 | C3 | C2 | N1 | 0.6° | 0.0° |
| C4 | C3 | C2 | H6 | 180.0° | 180.0° |
| C3 | C4 | C5 | H4 | 179.1° | 179.8° |
| C4 | C3 | C2 | H7 | 179.4° | 180.0° |
| N1 | C2 | C3 | H7 | 180.0° | 179.9° |
| C2 | N1 | C1 | H5 | 180.0° | 179.8° |
| N1 | C2 | C3 | H6 | 179.4° | 180.0° |
| H2 | C8 | C7 | H3 | 0.3° | 0.2° |
| H4 | C5 | C1 | H5 | 0.5° | 0.0° |
| H6 | C3 | C2 | H7 | 0.6° | 0.0° |
