CCU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | doub | 1.35Å | 1.37Å | |
| C2 | C1 | sing | 1.47Å | 1.48Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.46Å | 1.45Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.35Å | 1.30Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | O4 | doub | 1.22Å | 1.23Å | |
| C6 | O3 | sing | 1.35Å | 1.09Å | |
| C6 | C5 | sing | 1.47Å | 1.51Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | O1 | doub | 1.22Å | 1.32Å | |
| C1 | O2 | sing | 1.35Å | 1.21Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 129.6° | 120.0° |
| C3 | C2 | H2 | 115.2° | 120.0° |
| C2 | C3 | C4 | 125.8° | 120.0° |
| C2 | C3 | H3 | 117.1° | 120.0° |
| C1 | C2 | H2 | 115.2° | 120.0° |
| C2 | C1 | O1 | 124.7° | 120.0° |
| C2 | C1 | O2 | 114.2° | 120.0° |
| C4 | C3 | H3 | 117.1° | 120.0° |
| C3 | C4 | C5 | 125.0° | 120.0° |
| C3 | C4 | H4 | 117.5° | 120.0° |
| C5 | C4 | H4 | 117.5° | 120.0° |
| C4 | C5 | C6 | 124.8° | 120.0° |
| C4 | C5 | H5 | 117.6° | 120.0° |
| O4 | C6 | O3 | 121.4° | 120.0° |
| O4 | C6 | C5 | 112.5° | 120.0° |
| O3 | C6 | C5 | 125.9° | 120.0° |
| C6 | O3 | HO3 | 109.5° | 120.0° |
| C6 | C5 | H5 | 117.6° | 120.0° |
| O1 | C1 | O2 | 121.1° | 120.0° |
| C1 | O2 | HO2 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 178.7° | 173.1° |
| C2 | C3 | C4 | H4 | 1.3° | 6.9° |
| C3 | C2 | C1 | O1 | 5.6° | 4.3° |
| C3 | C2 | C1 | O2 | 174.2° | 175.7° |
| C1 | C2 | C3 | C4 | 0.3° | 7.7° |
| C1 | C2 | C3 | H3 | 179.7° | 172.3° |
| C2 | C1 | O1 | O2 | 179.9° | 180.0° |
| C2 | C1 | O2 | HO2 | 179.9° | 180.0° |
| H2 | C2 | C3 | C4 | 179.7° | 172.2° |
| H2 | C2 | C3 | H3 | 0.3° | 7.8° |
| H2 | C2 | C1 | O1 | 174.4° | 175.7° |
| H2 | C2 | C1 | O2 | 5.8° | 4.3° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.6° | 11.3° |
| C3 | C4 | C5 | H5 | 179.3° | 168.6° |
| H3 | C3 | C4 | C5 | 1.3° | 7.0° |
| H3 | C3 | C4 | H4 | 178.8° | 173.1° |
| C4 | C5 | C6 | O4 | 137.3° | 6.1° |
| C4 | C5 | C6 | O3 | 37.8° | 173.8° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| H4 | C4 | C5 | C6 | 179.4° | 168.6° |
| H4 | C4 | C5 | H5 | 0.6° | 11.4° |
| O4 | C6 | O3 | C5 | 174.7° | 179.9° |
| O4 | C6 | O3 | HO3 | 0.0° | 0.1° |
| O4 | C6 | C5 | H5 | 42.7° | 173.9° |
| O3 | C6 | C5 | H5 | 142.2° | 6.2° |
| C5 | C6 | O3 | HO3 | 174.7° | 180.0° |
| O1 | C1 | O2 | HO2 | 0.0° | 0.0° |
