ACN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | doub | 1.21Å | 1.23Å | |
| C | C1 | sing | 1.51Å | 1.52Å | |
| C | C2 | sing | 1.51Å | 1.49Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C2 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | C1 | 114.9° | 120.0° |
| O | C | C2 | 118.2° | 120.0° |
| C1 | C | C2 | 120.5° | 120.0° |
| C | C1 | H11 | 109.5° | 109.5° |
| C | C1 | H12 | 109.5° | 109.5° |
| C | C1 | H13 | 109.4° | 109.5° |
| C | C2 | H21 | 109.5° | 109.5° |
| C | C2 | H22 | 109.5° | 109.4° |
| C | C2 | H23 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.4° | 109.4° |
| H11 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H21 | C2 | H22 | 109.5° | 109.5° |
| H21 | C2 | H23 | 109.5° | 109.5° |
| H22 | C2 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C1 | C2 | 151.4° | 179.7° |
| O | C | C1 | H11 | 0.0° | 90.0° |
| O | C | C1 | H12 | 120.0° | 150.0° |
| O | C | C1 | H13 | 120.0° | 30.0° |
| O | C | C2 | H21 | 0.0° | 90.0° |
| O | C | C2 | H22 | 120.0° | 150.0° |
| O | C | C2 | H23 | 120.0° | 30.0° |
| C | C1 | H11 | H12 | 120.0° | 120.0° |
| C | C1 | H11 | H13 | 120.0° | 120.0° |
| C | C1 | H12 | H13 | 120.0° | 120.0° |
| C1 | C | C2 | H21 | 150.5° | 90.3° |
| C1 | C | C2 | H22 | 30.5° | 29.7° |
| C1 | C | C2 | H23 | 89.5° | 149.7° |
| C2 | C | C1 | H11 | 151.4° | 89.7° |
| C2 | C | C1 | H12 | 88.6° | 30.2° |
| C2 | C | C1 | H13 | 31.4° | 150.3° |
| C | C2 | H21 | H22 | 120.0° | 120.0° |
| C | C2 | H21 | H23 | 120.0° | 120.0° |
| C | C2 | H22 | H23 | 120.0° | 120.0° |
| H11 | C1 | H12 | H13 | 120.0° | 120.0° |
| H21 | C2 | H22 | H23 | 120.0° | 120.0° |
