OTT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.41Å | 1.47Å | |
| C1 | O11 | doub | 1.22Å | 1.26Å | |
| C1 | O12 | sing | 1.35Å | 1.39Å | |
| C2 | C3 | doub | 1.36Å | 1.39Å | |
| C3 | C4 | sing | 1.41Å | 1.46Å | |
| C4 | C5 | doub | 1.36Å | 1.34Å | |
| C5 | C6 | sing | 1.46Å | 1.47Å | |
| C6 | C7 | doub | 1.34Å | 1.36Å | |
| C7 | C8 | sing | 1.51Å | 1.46Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C8 | H8B | sing | 1.09Å | 1.10Å | |
| O12 | HO12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O11 | 122.2° | 120.0° |
| C2 | C1 | O12 | 117.2° | 120.0° |
| C1 | C2 | C3 | 121.2° | 120.0° |
| C1 | C2 | H2 | 119.4° | 120.0° |
| O11 | C1 | O12 | 120.6° | 120.0° |
| C1 | O12 | HO12 | 109.5° | 114.0° |
| C2 | C3 | C4 | 120.6° | 120.0° |
| C3 | C2 | H2 | 119.4° | 120.0° |
| C2 | C3 | H3 | 119.7° | 120.1° |
| C3 | C4 | C5 | 123.3° | 120.0° |
| C4 | C3 | H3 | 119.7° | 120.0° |
| C3 | C4 | H4 | 118.4° | 120.0° |
| C4 | C5 | C6 | 127.8° | 120.0° |
| C5 | C4 | H4 | 118.3° | 120.0° |
| C4 | C5 | H5 | 116.1° | 120.0° |
| C5 | C6 | C7 | 119.6° | 120.0° |
| C6 | C5 | H5 | 116.1° | 120.0° |
| C5 | C6 | H6 | 120.2° | 120.0° |
| C6 | C7 | C8 | 125.9° | 120.0° |
| C7 | C6 | H6 | 120.2° | 120.0° |
| C6 | C7 | H7 | 117.1° | 120.1° |
| C8 | C7 | H7 | 117.0° | 120.0° |
| C7 | C8 | H8 | 109.5° | 109.5° |
| C7 | C8 | H8A | 109.5° | 109.5° |
| C7 | C8 | H8B | 109.5° | 109.5° |
| H8 | C8 | H8A | 109.5° | 109.5° |
| H8 | C8 | H8B | 109.5° | 109.4° |
| H8A | C8 | H8B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O11 | O12 | 179.7° | 179.6° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 179.8° | 180.0° |
| C1 | C2 | C3 | H3 | 0.2° | 0.1° |
| C2 | C1 | O12 | HO12 | 179.7° | 180.0° |
| O11 | C1 | C2 | C3 | 4.1° | 0.1° |
| O11 | C1 | C2 | H2 | 175.9° | 180.0° |
| O11 | C1 | O12 | HO12 | 0.0° | 0.3° |
| O12 | C1 | C2 | C3 | 175.6° | 179.7° |
| O12 | C1 | C2 | H2 | 4.4° | 0.3° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 180.0° | 180.0° |
| C2 | C3 | C4 | H4 | 0.0° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 179.9° | 180.0° |
| C4 | C3 | C2 | H2 | 0.2° | 0.0° |
| C3 | C4 | C5 | H5 | 0.1° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 179.9° | 180.0° |
| C5 | C4 | C3 | H3 | 0.1° | 0.1° |
| C4 | C5 | C6 | H6 | 0.1° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 179.9° | 180.0° |
| C6 | C5 | C4 | H4 | 0.1° | 0.0° |
| C5 | C6 | C7 | H7 | 0.1° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C7 | C6 | C5 | H5 | 0.1° | 0.0° |
| C6 | C7 | C8 | H8 | 180.0° | 60.1° |
| C6 | C7 | C8 | H8A | 60.0° | 60.0° |
| C6 | C7 | C8 | H8B | 60.0° | 180.0° |
| C8 | C7 | C6 | H6 | 0.1° | 0.0° |
| C7 | C8 | H8 | H8A | 120.0° | 120.1° |
| C7 | C8 | H8 | H8B | 120.0° | 120.0° |
| C7 | C8 | H8A | H8B | 120.0° | 120.0° |
| H2 | C2 | C3 | H3 | 179.8° | 179.9° |
| H3 | C3 | C4 | H4 | 180.0° | 179.9° |
| H4 | C4 | C5 | H5 | 179.9° | 180.0° |
| H5 | C5 | C6 | H6 | 179.9° | NaN° |
| H6 | C6 | C7 | H7 | 179.9° | 180.0° |
| H7 | C7 | C8 | H8 | 0.0° | 119.9° |
| H7 | C7 | C8 | H8A | 120.0° | 120.0° |
| H7 | C7 | C8 | H8B | 120.0° | 0.0° |
| H8 | C8 | H8A | H8B | 120.0° | 119.9° |
