8SS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C3 | sing | 1.89Å | 1.90Å | |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.48Å | |
| N3 | C9 | sing | 1.40Å | 1.36Å | |
| C7 | C9 | sing | 1.41Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.36Å | 1.40Å | Aromatic |
| C9 | N2 | doub | 1.31Å | 1.34Å | Aromatic |
| C8 | N1 | sing | 1.35Å | 1.33Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.36Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C3 | C4 | 118.6° | 119.9° |
| BR1 | C3 | C2 | 121.5° | 119.9° |
| C3 | C4 | C5 | 120.8° | 120.1° |
| C4 | C3 | C2 | 119.9° | 120.2° |
| C3 | C4 | H4 | 119.6° | 120.0° |
| C4 | C5 | C6 | 119.9° | 119.8° |
| C5 | C4 | H4 | 119.6° | 119.9° |
| C4 | C5 | H5 | 120.1° | 120.1° |
| C3 | C2 | C1 | 119.8° | 120.1° |
| C3 | C2 | H8 | 120.1° | 120.0° |
| C5 | C6 | C1 | 118.9° | 119.8° |
| C5 | C6 | C7 | 120.9° | 120.1° |
| C6 | C5 | H5 | 120.1° | 120.1° |
| C2 | C1 | C6 | 120.7° | 119.9° |
| C2 | C1 | H7 | 119.7° | 120.1° |
| C1 | C2 | H8 | 120.1° | 119.9° |
| C1 | C6 | C7 | 120.2° | 120.1° |
| C6 | C1 | H7 | 119.6° | 120.0° |
| C6 | C7 | C9 | 128.6° | 126.3° |
| C6 | C7 | C8 | 125.0° | 126.2° |
| N3 | C9 | C7 | 127.6° | 126.0° |
| N3 | C9 | N2 | 125.0° | 126.1° |
| C9 | N3 | H2 | 109.5° | 120.0° |
| C9 | N3 | H3 | 109.5° | 120.0° |
| C9 | C7 | C8 | 106.4° | 107.5° |
| C7 | C9 | N2 | 107.4° | 107.9° |
| C7 | C8 | N1 | 108.1° | 107.8° |
| C7 | C8 | H6 | 125.9° | 126.1° |
| C9 | N2 | N1 | 109.2° | 108.5° |
| C8 | N1 | N2 | 108.8° | 108.3° |
| C8 | N1 | H1 | 125.6° | 125.9° |
| N1 | C8 | H6 | 125.9° | 126.1° |
| N2 | N1 | H1 | 125.6° | 125.8° |
| H2 | N3 | H3 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C3 | C4 | C2 | 180.0° | 180.0° |
| BR1 | C3 | C4 | C5 | 179.6° | 180.0° |
| BR1 | C3 | C2 | C1 | 179.9° | 179.9° |
| BR1 | C3 | C4 | H4 | 0.5° | 0.3° |
| BR1 | C3 | C2 | H8 | 0.1° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.4° | 0.0° |
| C4 | C3 | C2 | C1 | 0.2° | 0.1° |
| C3 | C4 | C5 | H5 | 179.7° | 179.9° |
| C4 | C3 | C2 | H8 | 179.8° | 180.0° |
| C5 | C4 | C3 | C2 | 0.5° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.1° | 0.0° |
| C4 | C5 | C6 | C7 | 179.4° | 180.0° |
| C3 | C2 | C1 | H8 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.3° | 0.1° |
| C2 | C3 | C4 | H4 | 179.5° | 179.7° |
| C3 | C2 | C1 | H7 | 179.7° | 180.0° |
| C5 | C6 | C1 | C2 | 0.4° | 0.1° |
| C5 | C6 | C1 | C7 | 179.3° | 179.9° |
| C5 | C6 | C7 | C9 | 2.1° | 130.0° |
| C5 | C6 | C7 | C8 | 177.3° | 50.0° |
| C6 | C5 | C4 | H4 | 179.6° | 179.7° |
| C5 | C6 | C1 | H7 | 179.6° | 180.0° |
| C2 | C1 | C6 | H7 | 180.0° | 179.9° |
| C2 | C1 | C6 | C7 | 179.7° | 180.0° |
| C1 | C6 | C7 | C9 | 178.6° | 50.0° |
| C1 | C6 | C7 | C8 | 2.0° | 130.1° |
| C1 | C6 | C5 | H5 | 179.9° | 180.0° |
| C6 | C1 | C2 | H8 | 179.7° | 180.0° |
| C6 | C7 | C9 | N3 | 0.3° | 0.0° |
| C6 | C7 | C9 | C8 | 179.5° | 180.0° |
| C6 | C7 | C9 | N2 | 179.5° | 180.0° |
| C6 | C7 | C8 | N1 | 179.5° | 179.8° |
| C7 | C6 | C5 | H5 | 0.6° | 0.1° |
| C6 | C7 | C8 | H6 | 0.6° | 0.2° |
| C7 | C6 | C1 | H7 | 0.3° | 0.1° |
| N3 | C9 | C7 | N2 | 179.8° | 179.9° |
| N3 | C9 | C7 | C8 | 179.8° | 180.0° |
| N3 | C9 | N2 | N1 | 179.7° | 179.8° |
| C9 | N3 | H2 | H3 | 120.0° | 180.0° |
| C9 | C7 | C8 | N1 | 0.0° | 0.2° |
| C7 | C9 | N2 | N1 | 0.1° | 0.1° |
| C7 | C9 | N3 | H2 | 179.8° | 0.0° |
| C7 | C9 | N3 | H3 | 60.2° | 180.0° |
| C9 | C7 | C8 | H6 | 179.9° | 179.9° |
| C8 | C7 | C9 | N2 | 0.1° | 0.0° |
| C7 | C8 | N1 | H6 | 180.0° | 180.0° |
| C7 | C8 | N1 | N2 | 0.1° | 0.2° |
| C7 | C8 | N1 | H1 | 179.9° | 180.0° |
| C9 | N2 | N1 | C8 | 0.2° | 0.2° |
| C9 | N2 | N1 | H1 | 179.8° | 180.0° |
| N2 | C9 | N3 | H2 | 0.0° | 179.9° |
| N2 | C9 | N3 | H3 | 120.0° | 0.1° |
| C8 | N1 | N2 | H1 | 180.0° | 179.8° |
| N2 | N1 | C8 | H6 | 179.9° | 179.8° |
| H1 | N1 | C8 | H6 | 0.1° | 0.0° |
| H4 | C4 | C5 | H5 | 0.3° | 0.4° |
| H7 | C1 | C2 | H8 | 0.2° | 0.1° |
