CC4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | O1 | doub | 1.22Å | 1.21Å | |
| C4 | C2 | sing | 1.47Å | 1.46Å | |
| C2 | C3 | doub | 1.33Å | 1.31Å | |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C1 | SE | sing | 1.96Å | 1.96Å | |
| SE | HSE | sing | 1.56Å | 1.46Å | |
| C3 | H31C | sing | 1.08Å | 1.08Å | |
| C3 | H32C | sing | 1.08Å | 1.08Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C4 | OXT | sing | 1.35Å | 26.62Å | |
| OXT | HXT | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C4 | C2 | 115.2° | 120.0° |
| O1 | C4 | OXT | 52.1° | 120.0° |
| C4 | C2 | C3 | 121.7° | 120.0° |
| C4 | C2 | C1 | 119.9° | 120.0° |
| C2 | C4 | OXT | 74.3° | 120.0° |
| C3 | C2 | C1 | 118.3° | 120.0° |
| C2 | C3 | H31C | 120.0° | 120.0° |
| C2 | C3 | H32C | 120.0° | 120.0° |
| C2 | C1 | SE | 107.5° | 109.5° |
| C2 | C1 | H11C | 110.1° | 109.5° |
| C2 | C1 | H12C | 110.1° | 109.4° |
| C1 | SE | HSE | 109.5° | 101.0° |
| SE | C1 | H11C | 110.1° | 109.5° |
| SE | C1 | H12C | 110.1° | 109.5° |
| H31C | C3 | H32C | 120.0° | 120.0° |
| H11C | C1 | H12C | 108.8° | 109.5° |
| C4 | OXT | HXT | 90.0° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C4 | C2 | OXT | 33.2° | 179.7° |
| O1 | C4 | C2 | C3 | 159.9° | 0.0° |
| O1 | C4 | C2 | C1 | 17.0° | 180.0° |
| O1 | C4 | OXT | HXT | 90.0° | 0.0° |
| C4 | C2 | C3 | C1 | 176.9° | 180.0° |
| C4 | C2 | C1 | SE | 104.9° | 180.0° |
| C4 | C2 | C3 | H31C | 176.9° | 180.0° |
| C4 | C2 | C3 | H32C | 3.0° | 0.0° |
| C4 | C2 | C1 | H11C | 15.1° | 60.0° |
| C4 | C2 | C1 | H12C | 135.1° | 60.0° |
| C2 | C4 | OXT | HXT | 90.0° | 179.7° |
| C3 | C2 | C1 | SE | 78.1° | 0.0° |
| C2 | C3 | H31C | H32C | 180.0° | 180.0° |
| C3 | C2 | C1 | H11C | 161.9° | 120.0° |
| C3 | C2 | C1 | H12C | 41.9° | 120.0° |
| C3 | C2 | C4 | OXT | 167.0° | 179.7° |
| C2 | C1 | SE | H11C | 120.0° | 120.0° |
| C2 | C1 | SE | H12C | 120.0° | 120.0° |
| C2 | C1 | SE | HSE | 180.0° | 180.0° |
| C1 | C2 | C3 | H31C | 0.0° | 0.0° |
| C1 | C2 | C3 | H32C | 180.0° | 180.0° |
| C2 | C1 | H11C | H12C | 120.8° | 120.0° |
| C1 | C2 | C4 | OXT | 16.1° | 0.3° |
| SE | C1 | H11C | H12C | 120.8° | 120.0° |
| HSE | SE | C1 | H11C | 60.0° | 60.0° |
| HSE | SE | C1 | H12C | 60.0° | 60.0° |
