JOX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C1 | sing | 1.74Å | 1.80Å | |
| C1 | C | doub | 1.34Å | 1.39Å | |
| C1 | C2 | sing | 1.48Å | 1.47Å | |
| C | C5 | sing | 1.48Å | 1.41Å | |
| O | C2 | doub | 1.21Å | 1.24Å | |
| C2 | C3 | sing | 1.48Å | 1.47Å | |
| C5 | O1 | doub | 1.22Å | 1.25Å | |
| C5 | C4 | sing | 1.48Å | 1.40Å | |
| C3 | C4 | doub | 1.34Å | 1.39Å | |
| C3 | CL | sing | 1.74Å | 1.79Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C | H2 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C1 | C | 125.1° | 120.0° |
| CL1 | C1 | C2 | 116.3° | 120.0° |
| C | C1 | C2 | 118.7° | 120.0° |
| C1 | C | C5 | 119.4° | 120.1° |
| C1 | C | H2 | 120.3° | 120.0° |
| C1 | C2 | O | 119.9° | 120.1° |
| C1 | C2 | C3 | 119.8° | 119.9° |
| C | C5 | O1 | 119.8° | 120.0° |
| C | C5 | C4 | 123.5° | 120.1° |
| C5 | C | H2 | 120.3° | 120.0° |
| O | C2 | C3 | 120.4° | 120.1° |
| C2 | C3 | C4 | 118.4° | 120.0° |
| C2 | C3 | CL | 118.4° | 120.0° |
| O1 | C5 | C4 | 116.7° | 120.0° |
| C5 | C4 | C3 | 120.2° | 120.1° |
| C5 | C4 | H1 | 119.9° | 120.0° |
| C4 | C3 | CL | 123.2° | 120.0° |
| C3 | C4 | H1 | 119.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C1 | C | C2 | 179.8° | 179.9° |
| CL1 | C1 | C | C5 | 179.9° | 180.0° |
| CL1 | C1 | C2 | O | 0.2° | 0.4° |
| CL1 | C1 | C2 | C3 | 179.7° | 180.0° |
| CL1 | C1 | C | H2 | 0.1° | 0.0° |
| C1 | C | C5 | H2 | 180.0° | 180.0° |
| C | C1 | C2 | O | 180.0° | 179.7° |
| C | C1 | C2 | C3 | 0.5° | 0.1° |
| C1 | C | C5 | O1 | 180.0° | 180.0° |
| C1 | C | C5 | C4 | 0.1° | 0.1° |
| C2 | C1 | C | C5 | 0.3° | 0.1° |
| C1 | C2 | O | C3 | 179.5° | 179.6° |
| C1 | C2 | C3 | C4 | 0.4° | 0.1° |
| C1 | C2 | C3 | CL | 179.7° | 180.0° |
| C2 | C1 | C | H2 | 179.7° | 179.9° |
| C | C5 | O1 | C4 | 179.9° | 179.9° |
| C | C5 | C4 | C3 | 0.1° | 0.1° |
| C | C5 | C4 | H1 | 179.9° | 180.0° |
| O | C2 | C3 | C4 | 180.0° | 179.7° |
| O | C2 | C3 | CL | 0.2° | 0.4° |
| C2 | C3 | C4 | C5 | 0.3° | 0.1° |
| C2 | C3 | C4 | CL | 179.8° | 179.9° |
| C2 | C3 | C4 | H1 | 179.8° | 180.0° |
| O1 | C5 | C4 | C3 | 180.0° | 180.0° |
| O1 | C5 | C4 | H1 | 0.0° | 0.0° |
| O1 | C5 | C | H2 | 0.0° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 180.0° |
| C5 | C4 | C3 | CL | 179.9° | 180.0° |
| C4 | C5 | C | H2 | 179.9° | 179.9° |
| CL | C3 | C4 | H1 | 0.1° | 0.0° |
