MDD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OA4 | CA5 | doub | 1.21Å | 1.20Å | |
| CA5 | CA6 | sing | 1.51Å | 1.50Å | |
| CA5 | HA5 | sing | 1.08Å | 1.10Å | |
| CA6 | CA7 | sing | 1.51Å | 1.51Å | |
| CA6 | HA61 | sing | 1.09Å | 1.12Å | |
| CA6 | HA62 | sing | 1.09Å | 1.11Å | |
| CA7 | OA8 | doub | 1.21Å | 1.19Å | |
| CA7 | HA7 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OA4 | CA5 | CA6 | 120.2° | 120.0° |
| OA4 | CA5 | HA5 | 108.9° | 120.0° |
| CA6 | CA5 | HA5 | 130.8° | 119.9° |
| CA5 | CA6 | CA7 | 109.2° | 109.5° |
| CA5 | CA6 | HA61 | 112.3° | 109.5° |
| CA5 | CA6 | HA62 | 112.3° | 109.5° |
| CA7 | CA6 | HA61 | 112.3° | 109.5° |
| CA7 | CA6 | HA62 | 112.3° | 109.5° |
| CA6 | CA7 | OA8 | 119.8° | 120.1° |
| CA6 | CA7 | HA7 | 131.7° | 119.9° |
| HA61 | CA6 | HA62 | 98.1° | 109.4° |
| OA8 | CA7 | HA7 | 108.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OA4 | CA5 | CA6 | HA5 | 180.0° | 179.7° |
| OA4 | CA5 | CA6 | CA7 | 120.0° | 120.1° |
| OA4 | CA5 | CA6 | HA61 | 5.3° | 119.9° |
| OA4 | CA5 | CA6 | HA62 | 114.8° | 0.0° |
| CA5 | CA6 | CA7 | HA61 | 125.3° | 120.0° |
| CA5 | CA6 | CA7 | HA62 | 125.3° | 120.1° |
| CA5 | CA6 | HA61 | HA62 | 118.2° | 120.0° |
| CA5 | CA6 | CA7 | OA8 | 82.5° | 120.0° |
| CA5 | CA6 | CA7 | HA7 | 97.5° | 60.0° |
| HA5 | CA5 | CA6 | CA7 | 60.1° | 59.7° |
| HA5 | CA5 | CA6 | HA61 | 174.7° | 60.3° |
| HA5 | CA5 | CA6 | HA62 | 65.2° | 179.7° |
| CA7 | CA6 | HA61 | HA62 | 118.2° | 120.0° |
| CA6 | CA7 | OA8 | HA7 | 180.0° | 180.0° |
| HA61 | CA6 | CA7 | OA8 | 42.7° | 0.0° |
| HA61 | CA6 | CA7 | HA7 | 137.3° | 180.0° |
| HA62 | CA6 | CA7 | OA8 | 152.2° | 119.9° |
| HA62 | CA6 | CA7 | HA7 | 27.8° | 60.0° |
