2IB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.50Å | |
| C | H1 | sing | 1.09Å | 1.11Å | |
| C | H2 | sing | 1.09Å | 1.12Å | |
| C | H3A | sing | 1.09Å | 1.12Å | |
| C1 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | I2 | sing | 2.10Å | 2.10Å | |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C | H1 | 108.5° | 109.5° |
| C1 | C | H2 | 108.4° | 109.5° |
| C1 | C | H3A | 120.0° | 109.5° |
| C | C1 | C2 | 120.0° | 120.0° |
| C | C1 | C6 | 117.0° | 120.0° |
| H1 | C | H2 | 101.6° | 109.4° |
| H1 | C | H3A | 108.4° | 109.5° |
| H2 | C | H3A | 108.5° | 109.5° |
| C2 | C1 | C6 | 122.2° | 120.0° |
| C1 | C2 | C3 | 116.6° | 120.0° |
| C1 | C2 | I2 | 118.3° | 120.0° |
| C1 | C6 | C5 | 120.2° | 120.0° |
| C1 | C6 | H6 | 120.1° | 120.0° |
| C3 | C2 | I2 | 124.5° | 120.0° |
| C2 | C3 | C4 | 121.2° | 120.0° |
| C2 | C3 | H3 | 119.2° | 120.0° |
| C4 | C3 | H3 | 119.6° | 120.0° |
| C3 | C4 | C5 | 121.1° | 120.0° |
| C3 | C4 | H4 | 119.9° | 120.0° |
| C5 | C4 | H4 | 119.0° | 120.0° |
| C4 | C5 | C6 | 118.2° | 120.0° |
| C4 | C5 | H5 | 120.9° | 120.0° |
| C6 | C5 | H5 | 120.9° | 120.0° |
| C5 | C6 | H6 | 119.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C | H1 | H2 | 114.1° | 120.0° |
| C1 | C | H1 | H3A | 131.8° | 120.0° |
| C1 | C | H2 | H3A | 131.8° | 120.0° |
| C | C1 | C2 | C6 | 169.7° | 179.7° |
| C | C1 | C2 | C3 | 177.9° | 179.8° |
| C | C1 | C2 | I2 | 11.0° | 0.3° |
| C | C1 | C6 | C5 | 176.9° | 180.0° |
| C | C1 | C6 | H6 | 3.1° | 0.1° |
| H1 | C | H2 | H3A | 114.1° | 120.0° |
| H1 | C | C1 | C2 | 54.7° | 90.3° |
| H1 | C | C1 | C6 | 115.5° | 90.0° |
| H2 | C | C1 | C2 | 54.8° | 29.7° |
| H2 | C | C1 | C6 | 135.0° | 150.0° |
| H3A | C | C1 | C2 | 180.0° | 149.7° |
| H3A | C | C1 | C6 | 9.7° | 30.0° |
| C1 | C2 | C3 | I2 | 170.5° | 179.5° |
| C1 | C2 | C3 | C4 | 3.8° | 0.5° |
| C1 | C2 | C3 | H3 | 176.2° | 179.7° |
| C2 | C1 | C6 | C5 | 6.9° | 0.3° |
| C2 | C1 | C6 | H6 | 173.1° | 179.8° |
| C6 | C1 | C2 | C3 | 8.1° | 0.5° |
| C6 | C1 | C2 | I2 | 179.3° | 180.0° |
| C1 | C6 | C5 | C4 | 1.0° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | H5 | 179.1° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 1.8° | 0.3° |
| C2 | C3 | C4 | H4 | 178.3° | 179.8° |
| I2 | C2 | C3 | C4 | 174.3° | 180.0° |
| I2 | C2 | C3 | H3 | 5.7° | 0.2° |
| C3 | C4 | C5 | H4 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 3.2° | 0.0° |
| C3 | C4 | C5 | H5 | 176.7° | 180.0° |
| H3 | C3 | C4 | C5 | 178.2° | 179.9° |
| H3 | C3 | C4 | H4 | 1.7° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.0° | 180.0° |
| H4 | C4 | C5 | C6 | 176.8° | 180.0° |
| H4 | C4 | C5 | H5 | 3.2° | 0.0° |
| H5 | C5 | C6 | H6 | 1.0° | 0.1° |
