C3U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAE | CAB | sing | 1.51Å | 1.42Å | |
| CL | CAC | sing | 1.74Å | 1.52Å | |
| CAB | CAC | doub | 1.38Å | 1.41Å | Aromatic |
| CAB | CAD | sing | 1.38Å | 1.35Å | Aromatic |
| CAC | CAF | sing | 1.38Å | 1.33Å | Aromatic |
| CAD | CAG | doub | 1.38Å | 1.43Å | Aromatic |
| CAF | CAH | doub | 1.38Å | 1.40Å | Aromatic |
| CAG | CAH | sing | 1.38Å | 1.35Å | Aromatic |
| CAF | H1 | sing | 1.08Å | 1.08Å | |
| CAH | H2 | sing | 1.08Å | 1.08Å | |
| CAG | H3 | sing | 1.08Å | 1.08Å | |
| CAD | H4 | sing | 1.08Å | 1.08Å | |
| CAE | H5 | sing | 1.09Å | 1.10Å | |
| CAE | H6 | sing | 1.09Å | 1.10Å | |
| CAE | H7 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAE | CAB | CAC | 124.9° | 120.1° |
| CAE | CAB | CAD | 122.8° | 120.0° |
| CAB | CAE | H5 | 109.5° | 109.5° |
| CAB | CAE | H6 | 109.5° | 109.5° |
| CAB | CAE | H7 | 109.5° | 109.4° |
| CL | CAC | CAB | 119.1° | 120.0° |
| CL | CAC | CAF | 121.2° | 120.0° |
| CAC | CAB | CAD | 112.3° | 119.9° |
| CAB | CAC | CAF | 119.6° | 120.0° |
| CAB | CAD | CAG | 127.9° | 120.0° |
| CAB | CAD | H4 | 116.1° | 120.0° |
| CAC | CAF | CAH | 128.4° | 120.0° |
| CAC | CAF | H1 | 115.8° | 120.0° |
| CAD | CAG | CAH | 118.4° | 120.0° |
| CAD | CAG | H3 | 120.8° | 120.0° |
| CAG | CAD | H4 | 116.1° | 120.0° |
| CAF | CAH | CAG | 113.4° | 120.0° |
| CAH | CAF | H1 | 115.8° | 120.0° |
| CAF | CAH | H2 | 123.3° | 120.0° |
| CAG | CAH | H2 | 123.3° | 120.0° |
| CAH | CAG | H3 | 120.8° | 120.0° |
| H5 | CAE | H6 | 109.4° | 109.5° |
| H5 | CAE | H7 | 109.5° | 109.5° |
| H6 | CAE | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAE | CAB | CAC | CL | 4.9° | 0.1° |
| CAE | CAB | CAC | CAD | 176.8° | 179.6° |
| CAE | CAB | CAC | CAF | 178.4° | 179.8° |
| CAE | CAB | CAD | CAG | 176.7° | 179.7° |
| CAE | CAB | CAD | H4 | 3.3° | 0.1° |
| CAB | CAE | H5 | H6 | 120.0° | 120.0° |
| CAB | CAE | H5 | H7 | 120.0° | 120.0° |
| CAB | CAE | H6 | H7 | 120.0° | 119.9° |
| CL | CAC | CAB | CAF | 176.6° | 179.7° |
| CL | CAC | CAB | CAD | 178.3° | 179.7° |
| CL | CAC | CAF | CAH | 179.3° | 180.0° |
| CL | CAC | CAF | H1 | 0.7° | 0.0° |
| CAC | CAB | CAD | CAG | 0.2° | 0.7° |
| CAB | CAC | CAF | CAH | 2.7° | 0.3° |
| CAB | CAC | CAF | H1 | 177.3° | 179.7° |
| CAC | CAB | CAD | H4 | 179.8° | 179.7° |
| CAC | CAB | CAE | H5 | 88.2° | 90.0° |
| CAC | CAB | CAE | H6 | 151.8° | 150.0° |
| CAC | CAB | CAE | H7 | 31.8° | 30.0° |
| CAD | CAB | CAC | CAF | 1.6° | 0.6° |
| CAB | CAD | CAG | H4 | 180.0° | 179.7° |
| CAB | CAD | CAG | CAH | 1.3° | 0.4° |
| CAB | CAD | CAG | H3 | 178.7° | 179.7° |
| CAD | CAB | CAE | H5 | 88.3° | 89.6° |
| CAD | CAB | CAE | H6 | 31.7° | 30.4° |
| CAD | CAB | CAE | H7 | 151.6° | 150.4° |
| CAC | CAF | CAH | H1 | 180.0° | 180.0° |
| CAC | CAF | CAH | CAG | 1.5° | 0.0° |
| CAC | CAF | CAH | H2 | 178.5° | 180.0° |
| CAD | CAG | CAH | CAF | 0.4° | 0.0° |
| CAD | CAG | CAH | H3 | 180.0° | 180.0° |
| CAD | CAG | CAH | H2 | 179.6° | 180.0° |
| CAF | CAH | CAG | H2 | 180.0° | 180.0° |
| CAF | CAH | CAG | H3 | 179.6° | 180.0° |
| CAG | CAH | CAF | H1 | 178.5° | 180.0° |
| CAH | CAG | CAD | H4 | 178.7° | 180.0° |
| H1 | CAF | CAH | H2 | 1.5° | 0.1° |
| H2 | CAH | CAG | H3 | 0.5° | 0.0° |
| H3 | CAG | CAD | H4 | 1.3° | 0.0° |
| H5 | CAE | H6 | H7 | 120.0° | 120.0° |
