ACE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | doub | 1.21Å | 1.24Å | |
| C | CH3 | sing | 1.51Å | 1.50Å | |
| C | H | sing | 1.08Å | 1.10Å | |
| CH3 | H1 | sing | 1.09Å | 0.98Å | |
| CH3 | H2 | sing | 1.09Å | 0.98Å | |
| CH3 | H3 | sing | 1.09Å | 0.98Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | CH3 | 122.0° | 120.0° |
| O | C | H | 109.4° | 120.0° |
| CH3 | C | H | 128.6° | 120.0° |
| C | CH3 | H1 | 109.5° | 109.4° |
| C | CH3 | H2 | 109.5° | 109.4° |
| C | CH3 | H3 | 109.5° | 109.5° |
| H1 | CH3 | H2 | 109.5° | 109.5° |
| H1 | CH3 | H3 | 109.5° | 109.5° |
| H2 | CH3 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | CH3 | H | 180.0° | 180.0° |
| O | C | CH3 | H1 | 180.0° | 60.0° |
| O | C | CH3 | H2 | 60.0° | 60.0° |
| O | C | CH3 | H3 | 60.0° | 180.0° |
| C | CH3 | H1 | H2 | 120.0° | 119.9° |
| C | CH3 | H1 | H3 | 120.0° | 120.0° |
| C | CH3 | H2 | H3 | 120.0° | 120.0° |
| H | C | CH3 | H1 | 0.0° | 120.0° |
| H | C | CH3 | H2 | 119.9° | 120.0° |
| H | C | CH3 | H3 | 120.1° | 0.0° |
| H1 | CH3 | H2 | H3 | 120.0° | 120.1° |
