8N8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C1 | sing | 1.89Å | 1.87Å | |
| C | C1 | doub | 1.34Å | 1.35Å | Aromatic |
| C | S | sing | 1.71Å | 1.72Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| S | C3 | sing | 1.76Å | 1.74Å | Aromatic |
| C2 | C3 | doub | 1.37Å | 1.38Å | Aromatic |
| C2 | BR | sing | 1.89Å | 1.89Å | |
| C3 | C4 | sing | 1.46Å | 1.53Å | |
| C4 | O | doub | 1.22Å | 1.26Å | |
| C4 | O1 | sing | 1.35Å | 1.25Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C | H2 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C1 | C | 121.9° | 122.5° |
| BR1 | C1 | C2 | 123.3° | 122.5° |
| C1 | C | S | 110.1° | 111.0° |
| C | C1 | C2 | 114.7° | 115.1° |
| C1 | C | H2 | 124.9° | 124.5° |
| C | S | C3 | 92.8° | 91.6° |
| S | C | H2 | 125.0° | 124.5° |
| C1 | C2 | C3 | 112.9° | 113.3° |
| C1 | C2 | BR | 121.5° | 123.3° |
| S | C3 | C2 | 109.4° | 109.1° |
| S | C3 | C4 | 119.6° | 125.5° |
| C3 | C2 | BR | 125.6° | 123.4° |
| C2 | C3 | C4 | 131.0° | 125.4° |
| C3 | C4 | O | 116.6° | 120.0° |
| C3 | C4 | O1 | 118.0° | 120.0° |
| O | C4 | O1 | 125.4° | 120.0° |
| C4 | O1 | H1 | 109.5° | 113.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C1 | C | C2 | 178.3° | 179.8° |
| BR1 | C1 | C | S | 178.3° | 179.9° |
| BR1 | C1 | C2 | C3 | 178.2° | 180.0° |
| BR1 | C1 | C2 | BR | 0.8° | 0.1° |
| BR1 | C1 | C | H2 | 1.8° | 0.1° |
| C1 | C | S | H2 | 180.0° | 179.9° |
| C1 | C | S | C3 | 0.0° | 0.3° |
| C | C1 | C2 | C3 | 0.1° | 0.2° |
| C | C1 | C2 | BR | 179.2° | 179.7° |
| S | C | C1 | C2 | 0.1° | 0.3° |
| C | S | C3 | C2 | 0.0° | 0.2° |
| C | S | C3 | C4 | 179.0° | 179.9° |
| C1 | C2 | C3 | S | 0.1° | 0.0° |
| C1 | C2 | C3 | BR | 179.0° | 179.9° |
| C1 | C2 | C3 | C4 | 178.8° | 180.0° |
| C2 | C1 | C | H2 | 179.9° | 179.7° |
| S | C3 | C2 | C4 | 178.9° | 180.0° |
| S | C3 | C2 | BR | 179.1° | 180.0° |
| S | C3 | C4 | O | 6.6° | 179.9° |
| S | C3 | C4 | O1 | 173.7° | 0.2° |
| C3 | S | C | H2 | 180.0° | 179.8° |
| C2 | C3 | C4 | O | 172.3° | 0.0° |
| C2 | C3 | C4 | O1 | 7.4° | 179.7° |
| BR | C2 | C3 | C4 | 0.1° | 0.1° |
| C3 | C4 | O | O1 | 179.7° | 179.7° |
| C3 | C4 | O1 | H1 | 179.7° | 179.7° |
| O | C4 | O1 | H1 | 0.0° | 0.0° |
