8Z5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.49Å | |
| C | BR | sing | 1.97Å | 1.94Å | |
| C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| I | C5 | sing | 2.10Å | 2.11Å | |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C | BR | 117.9° | 109.5° |
| C | C1 | C6 | 121.4° | 120.0° |
| C | C1 | C2 | 118.6° | 120.0° |
| C1 | C | H5 | 107.3° | 109.5° |
| C1 | C | H6 | 107.3° | 109.5° |
| BR | C | H5 | 107.3° | 109.5° |
| BR | C | H6 | 107.3° | 109.4° |
| C1 | C6 | C5 | 119.4° | 120.0° |
| C6 | C1 | C2 | 120.0° | 120.0° |
| C1 | C6 | H2 | 120.3° | 120.0° |
| C6 | C5 | I | 121.5° | 120.0° |
| C6 | C5 | C4 | 120.3° | 120.0° |
| C5 | C6 | H2 | 120.3° | 120.0° |
| C1 | C2 | C3 | 120.5° | 120.0° |
| C1 | C2 | H4 | 119.8° | 120.0° |
| I | C5 | C4 | 118.2° | 120.0° |
| C5 | C4 | C3 | 120.1° | 119.9° |
| C5 | C4 | H1 | 119.9° | 120.1° |
| C2 | C3 | C4 | 119.7° | 120.0° |
| C2 | C3 | H3 | 120.1° | 120.0° |
| C3 | C2 | H4 | 119.8° | 120.0° |
| C3 | C4 | H1 | 119.9° | 120.0° |
| C4 | C3 | H3 | 120.2° | 120.0° |
| H5 | C | H6 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C | BR | H5 | 121.2° | 120.0° |
| C1 | C | BR | H6 | 121.2° | 120.0° |
| C | C1 | C6 | C2 | 179.8° | 179.7° |
| C | C1 | C6 | C5 | 179.9° | 180.0° |
| C | C1 | C2 | C3 | 180.0° | 179.8° |
| C | C1 | C6 | H2 | 0.1° | 0.0° |
| C | C1 | C2 | H4 | 0.0° | 0.3° |
| C1 | C | H5 | H6 | 116.2° | 120.1° |
| BR | C | C1 | C6 | 103.5° | 90.0° |
| BR | C | C1 | C2 | 76.7° | 90.3° |
| BR | C | H5 | H6 | 116.2° | 120.0° |
| C1 | C6 | C5 | H2 | 180.0° | 180.0° |
| C1 | C6 | C5 | I | 179.8° | 180.0° |
| C1 | C6 | C5 | C4 | 0.3° | 0.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.5° |
| C6 | C1 | C2 | H4 | 179.9° | 180.0° |
| C6 | C1 | C | H5 | 17.8° | 150.0° |
| C6 | C1 | C | H6 | 135.3° | 30.0° |
| C5 | C6 | C1 | C2 | 0.3° | 0.2° |
| C6 | C5 | I | C4 | 179.8° | 180.0° |
| C6 | C5 | C4 | C3 | 0.3° | 0.0° |
| C6 | C5 | C4 | H1 | 179.8° | 179.7° |
| C1 | C2 | C3 | H4 | 180.0° | 179.5° |
| C1 | C2 | C3 | C4 | 0.1° | 0.5° |
| C2 | C1 | C6 | H2 | 179.7° | 179.7° |
| C1 | C2 | C3 | H3 | 179.9° | 179.4° |
| C2 | C1 | C | H5 | 162.1° | 29.7° |
| C2 | C1 | C | H6 | 44.5° | 149.8° |
| I | C5 | C4 | C3 | 179.9° | 180.0° |
| I | C5 | C4 | H1 | 0.1° | 0.3° |
| I | C5 | C6 | H2 | 0.2° | 0.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.3° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C4 | C5 | C6 | H2 | 179.7° | 180.0° |
| C5 | C4 | C3 | H3 | 179.9° | 179.7° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | H1 | 179.9° | 180.0° |
| C4 | C3 | C2 | H4 | 180.0° | 180.0° |
| H1 | C4 | C3 | H3 | 0.1° | 0.0° |
| H3 | C3 | C2 | H4 | 0.1° | 0.1° |
