9BS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.37Å | Aromatic |
| N2 | C6 | sing | 1.33Å | 1.34Å | Aromatic |
| C5 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.37Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.37Å | Aromatic |
| C6 | C4 | sing | 1.48Å | 1.49Å | |
| C6 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| C4 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| C9 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| N1 | C3 | sing | 1.32Å | 1.34Å | Aromatic |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C7 | C8 | 123.4° | 119.2° |
| C7 | N2 | C6 | 115.9° | 120.7° |
| N2 | C7 | H1 | 118.3° | 120.4° |
| C7 | C8 | C9 | 115.6° | 118.5° |
| C8 | C7 | H1 | 118.3° | 120.4° |
| C7 | C8 | H3 | 122.2° | 120.7° |
| N2 | C6 | C4 | 117.1° | 119.2° |
| N2 | C6 | N3 | 125.9° | 121.6° |
| C1 | C5 | C4 | 118.6° | 119.1° |
| C5 | C1 | C2 | 119.7° | 118.5° |
| C5 | C1 | H4 | 120.1° | 120.7° |
| C1 | C5 | H7 | 120.7° | 120.5° |
| C5 | C4 | C6 | 120.7° | 119.7° |
| C5 | C4 | N1 | 122.4° | 120.5° |
| C4 | C5 | H7 | 120.7° | 120.4° |
| C8 | C9 | N3 | 123.5° | 119.2° |
| C8 | C9 | H2 | 118.3° | 120.4° |
| C9 | C8 | H3 | 122.2° | 120.7° |
| C1 | C2 | C3 | 118.1° | 119.3° |
| C2 | C1 | H4 | 120.1° | 120.7° |
| C1 | C2 | H5 | 120.9° | 120.4° |
| C4 | C6 | N3 | 117.0° | 119.2° |
| C6 | C4 | N1 | 116.8° | 119.7° |
| C6 | N3 | C9 | 115.8° | 120.7° |
| C4 | N1 | C3 | 117.5° | 121.6° |
| N3 | C9 | H2 | 118.3° | 120.4° |
| C2 | C3 | N1 | 123.7° | 120.9° |
| C3 | C2 | H5 | 121.0° | 120.3° |
| C2 | C3 | H6 | 118.2° | 119.5° |
| N1 | C3 | H6 | 118.2° | 119.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C7 | C8 | H1 | 180.0° | 179.9° |
| N2 | C7 | C8 | C9 | 0.0° | 0.1° |
| C7 | N2 | C6 | C4 | 179.9° | 179.9° |
| C7 | N2 | C6 | N3 | 0.0° | 0.0° |
| N2 | C7 | C8 | H3 | 179.9° | 180.0° |
| C8 | C7 | N2 | C6 | 0.0° | 0.1° |
| C7 | C8 | C9 | H3 | 180.0° | 179.9° |
| C7 | C8 | C9 | N3 | 0.0° | 0.1° |
| C7 | C8 | C9 | H2 | 180.0° | 180.0° |
| N2 | C6 | C4 | C5 | 4.0° | 179.7° |
| N2 | C6 | C4 | N3 | 179.9° | 180.0° |
| N2 | C6 | C4 | N1 | 176.2° | 0.0° |
| N2 | C6 | N3 | C9 | 0.0° | 0.0° |
| C6 | N2 | C7 | H1 | 180.0° | 180.0° |
| C1 | C5 | C4 | H7 | 180.0° | 180.0° |
| C5 | C1 | C2 | H4 | 180.0° | 179.8° |
| C1 | C5 | C4 | C6 | 179.7° | 179.7° |
| C1 | C5 | C4 | N1 | 0.1° | 0.1° |
| C5 | C1 | C2 | C3 | 0.0° | 0.2° |
| C5 | C1 | C2 | H5 | 180.0° | 179.7° |
| C4 | C5 | C1 | C2 | 0.1° | 0.0° |
| C5 | C4 | C6 | N1 | 179.8° | 179.7° |
| C5 | C4 | C6 | N3 | 175.9° | 0.3° |
| C5 | C4 | N1 | C3 | 0.1° | 0.3° |
| C4 | C5 | C1 | H4 | 179.9° | 179.8° |
| C8 | C9 | N3 | C6 | 0.0° | 0.0° |
| C8 | C9 | N3 | H2 | 180.0° | 179.9° |
| C9 | C8 | C7 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | H5 | 180.0° | 179.9° |
| C1 | C2 | C3 | N1 | 0.1° | 0.5° |
| C1 | C2 | C3 | H6 | 179.9° | 180.0° |
| C2 | C1 | C5 | H7 | 179.9° | 179.9° |
| C4 | C6 | N3 | C9 | 179.9° | 180.0° |
| C6 | C4 | N1 | C3 | 179.7° | 180.0° |
| C6 | C4 | C5 | H7 | 0.3° | 0.2° |
| N3 | C6 | C4 | N1 | 3.9° | 179.9° |
| C6 | N3 | C9 | H2 | 180.0° | 179.9° |
| C4 | N1 | C3 | C2 | 0.1° | 0.6° |
| C4 | N1 | C3 | H6 | 179.9° | 180.0° |
| N1 | C4 | C5 | H7 | 179.9° | 179.9° |
| N3 | C9 | C8 | H3 | 180.0° | 180.0° |
| C2 | C3 | N1 | H6 | 180.0° | 179.5° |
| C3 | C2 | C1 | H4 | 180.0° | 180.0° |
| N1 | C3 | C2 | H5 | 179.9° | 179.4° |
| H1 | C7 | C8 | H3 | 0.0° | 0.1° |
| H2 | C9 | C8 | H3 | 0.0° | 0.1° |
| H4 | C1 | C2 | H5 | 0.0° | 0.1° |
| H4 | C1 | C5 | H7 | 0.1° | 0.2° |
| H5 | C2 | C3 | H6 | 0.1° | 0.0° |
