A1BL5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N8 | C7 | sing | 1.39Å | 1.39Å | |
| C7 | N6 | doub | 1.32Å | 1.34Å | Aromatic |
| C7 | C2 | sing | 1.40Å | 1.41Å | Aromatic |
| N6 | C5 | sing | 1.32Å | 1.33Å | Aromatic |
| N1 | C2 | sing | 1.40Å | 1.40Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.41Å | 1.42Å | Aromatic |
| C4 | C9 | sing | 1.47Å | 1.48Å | |
| C9 | O11 | doub | 1.22Å | 1.35Å | |
| C9 | O10 | sing | 1.35Å | 1.21Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| N8 | H5 | sing | 0.97Å | 1.00Å | |
| N8 | H6 | sing | 0.97Å | 1.00Å | |
| O10 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N8 | C7 | N6 | 118.1° | 119.6° |
| N8 | C7 | C2 | 122.7° | 119.5° |
| C7 | N8 | H5 | 109.5° | 120.0° |
| C7 | N8 | H6 | 109.5° | 120.0° |
| N6 | C7 | C2 | 119.2° | 120.9° |
| C7 | N6 | C5 | 123.7° | 121.9° |
| C7 | C2 | N1 | 122.4° | 120.5° |
| C7 | C2 | C3 | 118.9° | 119.1° |
| N6 | C5 | C4 | 120.7° | 120.7° |
| N6 | C5 | H1 | 119.7° | 119.7° |
| N1 | C2 | C3 | 118.7° | 120.4° |
| C2 | N1 | H2 | 109.5° | 120.0° |
| C2 | N1 | H3 | 109.5° | 120.0° |
| C2 | C3 | C4 | 120.0° | 118.3° |
| C2 | C3 | H4 | 120.0° | 120.9° |
| C5 | C4 | C3 | 117.5° | 119.1° |
| C5 | C4 | C9 | 120.6° | 120.4° |
| C4 | C5 | H1 | 119.7° | 119.6° |
| C3 | C4 | C9 | 121.9° | 120.5° |
| C4 | C3 | H4 | 120.0° | 120.8° |
| C4 | C9 | O11 | 121.9° | 120.0° |
| C4 | C9 | O10 | 120.0° | 120.0° |
| O11 | C9 | O10 | 118.1° | 120.0° |
| C9 | O10 | H7 | 109.5° | 117.0° |
| H2 | N1 | H3 | 109.5° | 119.9° |
| H5 | N8 | H6 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N8 | C7 | N6 | C2 | 179.9° | 179.7° |
| N8 | C7 | N6 | C5 | 180.0° | 180.0° |
| N8 | C7 | C2 | N1 | 0.3° | 0.3° |
| N8 | C7 | C2 | C3 | 179.9° | 180.0° |
| C7 | N8 | H5 | H6 | 120.0° | 179.9° |
| N6 | C7 | C2 | N1 | 179.8° | 180.0° |
| N6 | C7 | C2 | C3 | 0.2° | 0.2° |
| C7 | N6 | C5 | C4 | 0.3° | 0.0° |
| C7 | N6 | C5 | H1 | 179.7° | 180.0° |
| N6 | C7 | N8 | H5 | 0.0° | 0.0° |
| N6 | C7 | N8 | H6 | 120.0° | 180.0° |
| C2 | C7 | N6 | C5 | 0.1° | 0.2° |
| C7 | C2 | N1 | C3 | 179.6° | 179.8° |
| C7 | C2 | C3 | C4 | 0.5° | 0.0° |
| C7 | C2 | N1 | H2 | 180.0° | 0.1° |
| C7 | C2 | N1 | H3 | 60.0° | 180.0° |
| C7 | C2 | C3 | H4 | 179.5° | 180.0° |
| C2 | C7 | N8 | H5 | 179.9° | 179.7° |
| C2 | C7 | N8 | H6 | 60.1° | 0.3° |
| N6 | C5 | C4 | H1 | 180.0° | 180.0° |
| N6 | C5 | C4 | C3 | 0.6° | 0.3° |
| N6 | C5 | C4 | C9 | 179.9° | 179.9° |
| N1 | C2 | C3 | C4 | 179.9° | 179.7° |
| C2 | N1 | H2 | H3 | 120.0° | 180.0° |
| N1 | C2 | C3 | H4 | 0.1° | 0.2° |
| C2 | C3 | C4 | C5 | 0.7° | 0.3° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | C9 | 180.0° | 180.0° |
| C3 | C2 | N1 | H2 | 0.4° | 179.7° |
| C3 | C2 | N1 | H3 | 120.4° | 0.3° |
| C5 | C4 | C3 | C9 | 179.3° | 179.7° |
| C5 | C4 | C9 | O11 | 3.7° | 180.0° |
| C5 | C4 | C9 | O10 | 174.7° | 0.0° |
| C5 | C4 | C3 | H4 | 179.3° | 179.7° |
| C3 | C4 | C9 | O11 | 177.0° | 0.2° |
| C3 | C4 | C9 | O10 | 4.6° | 179.7° |
| C3 | C4 | C5 | H1 | 179.4° | 179.7° |
| C4 | C9 | O11 | O10 | 178.5° | 180.0° |
| C9 | C4 | C5 | H1 | 0.1° | 0.0° |
| C9 | C4 | C3 | H4 | 0.0° | 0.0° |
| C4 | C9 | O10 | H7 | 178.5° | 180.0° |
| O11 | C9 | O10 | H7 | 0.0° | 0.0° |
