C4U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | CAF | sing | 1.74Å | 1.70Å | |
| CAF | CAH | doub | 1.38Å | 1.36Å | Aromatic |
| CAF | CAC | sing | 1.38Å | 1.40Å | Aromatic |
| CAH | CAG | sing | 1.38Å | 1.40Å | Aromatic |
| CAC | CAB | doub | 1.38Å | 1.36Å | Aromatic |
| CAG | CAD | doub | 1.38Å | 1.43Å | Aromatic |
| CAB | CAD | sing | 1.38Å | 1.40Å | Aromatic |
| CAB | CAE | sing | 1.51Å | 1.45Å | |
| CAE | H1 | sing | 1.09Å | 1.10Å | |
| CAE | H2 | sing | 1.09Å | 1.10Å | |
| CAE | H3 | sing | 1.09Å | 1.10Å | |
| CAC | H4 | sing | 1.08Å | 1.08Å | |
| CAH | H5 | sing | 1.08Å | 1.08Å | |
| CAG | H6 | sing | 1.08Å | 1.08Å | |
| CAD | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | CAF | CAH | 119.2° | 120.0° |
| CL | CAF | CAC | 116.3° | 120.0° |
| CAH | CAF | CAC | 124.5° | 120.0° |
| CAF | CAH | CAG | 114.8° | 120.0° |
| CAF | CAH | H5 | 122.6° | 120.1° |
| CAF | CAC | CAB | 122.7° | 120.0° |
| CAF | CAC | H4 | 118.7° | 120.0° |
| CAH | CAG | CAD | 120.7° | 120.0° |
| CAG | CAH | H5 | 122.6° | 119.9° |
| CAH | CAG | H6 | 119.6° | 120.0° |
| CAC | CAB | CAD | 114.2° | 120.0° |
| CAC | CAB | CAE | 120.8° | 120.0° |
| CAB | CAC | H4 | 118.7° | 120.0° |
| CAG | CAD | CAB | 122.9° | 120.0° |
| CAD | CAG | H6 | 119.6° | 120.0° |
| CAG | CAD | H7 | 118.5° | 119.9° |
| CAD | CAB | CAE | 125.0° | 120.0° |
| CAB | CAD | H7 | 118.5° | 120.0° |
| CAB | CAE | H1 | 109.5° | 109.4° |
| CAB | CAE | H2 | 109.5° | 109.5° |
| CAB | CAE | H3 | 109.5° | 109.5° |
| H1 | CAE | H2 | 109.5° | 109.4° |
| H1 | CAE | H3 | 109.5° | 109.5° |
| H2 | CAE | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | CAF | CAH | CAC | 179.5° | 179.9° |
| CL | CAF | CAH | CAG | 178.3° | 180.0° |
| CL | CAF | CAC | CAB | 176.2° | 180.0° |
| CL | CAF | CAC | H4 | 3.8° | 0.1° |
| CL | CAF | CAH | H5 | 1.7° | 0.1° |
| CAF | CAH | CAG | H5 | 180.0° | 180.0° |
| CAH | CAF | CAC | CAB | 4.3° | 0.0° |
| CAF | CAH | CAG | CAD | 0.8° | 0.0° |
| CAH | CAF | CAC | H4 | 175.7° | 180.0° |
| CAF | CAH | CAG | H6 | 179.2° | 180.0° |
| CAC | CAF | CAH | CAG | 2.2° | 0.0° |
| CAF | CAC | CAB | H4 | 180.0° | 180.0° |
| CAF | CAC | CAB | CAD | 4.5° | 0.0° |
| CAF | CAC | CAB | CAE | 178.6° | 179.8° |
| CAC | CAF | CAH | H5 | 177.8° | 180.0° |
| CAH | CAG | CAD | H6 | 180.0° | 180.0° |
| CAH | CAG | CAD | CAB | 1.5° | 0.0° |
| CAH | CAG | CAD | H7 | 178.5° | 179.8° |
| CAC | CAB | CAD | CAG | 3.2° | 0.0° |
| CAC | CAB | CAD | CAE | 176.8° | 179.8° |
| CAC | CAB | CAE | H1 | 91.6° | 89.7° |
| CAC | CAB | CAE | H2 | 148.4° | 30.2° |
| CAC | CAB | CAE | H3 | 28.4° | 150.3° |
| CAC | CAB | CAD | H7 | 176.8° | 179.8° |
| CAG | CAD | CAB | H7 | 180.0° | 179.7° |
| CAG | CAD | CAB | CAE | 180.0° | 179.7° |
| CAD | CAG | CAH | H5 | 179.1° | 180.0° |
| CAD | CAB | CAE | H1 | 91.8° | 90.1° |
| CAD | CAB | CAE | H2 | 28.2° | 150.0° |
| CAD | CAB | CAE | H3 | 148.2° | 30.0° |
| CAD | CAB | CAC | H4 | 175.5° | 180.0° |
| CAB | CAD | CAG | H6 | 178.5° | 180.0° |
| CAB | CAE | H1 | H2 | 120.0° | 120.0° |
| CAB | CAE | H1 | H3 | 120.0° | 120.1° |
| CAB | CAE | H2 | H3 | 120.0° | 120.1° |
| CAE | CAB | CAC | H4 | 1.4° | 0.2° |
| CAE | CAB | CAD | H7 | 0.0° | 0.0° |
| H1 | CAE | H2 | H3 | 120.0° | 120.0° |
| H5 | CAH | CAG | H6 | 0.9° | 0.0° |
| H6 | CAG | CAD | H7 | 1.5° | 0.3° |
