9TS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.21Å | 1.24Å | |
| C2 | C3 | sing | 1.47Å | 1.50Å | |
| C3 | C4 | doub | 1.33Å | 1.33Å | |
| C4 | C5 | sing | 1.51Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.48Å | |
| C2 | O2 | sing | 1.35Å | 1.38Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| O2 | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 120.4° | 120.0° |
| O1 | C2 | O2 | 120.8° | 120.1° |
| C2 | C3 | C4 | 129.3° | 119.9° |
| C3 | C2 | O2 | 117.9° | 120.0° |
| C2 | C3 | H1 | 115.3° | 120.0° |
| C3 | C4 | C5 | 123.7° | 120.0° |
| C4 | C3 | H1 | 115.3° | 120.1° |
| C3 | C4 | H2 | 118.2° | 120.0° |
| C4 | C5 | C6 | 114.8° | 109.5° |
| C5 | C4 | H2 | 118.2° | 120.0° |
| C4 | C5 | H3 | 108.1° | 109.5° |
| C4 | C5 | H4 | 108.1° | 109.5° |
| C6 | C5 | H3 | 108.1° | 109.5° |
| C6 | C5 | H4 | 108.1° | 109.4° |
| C5 | C6 | H5 | 109.5° | 109.5° |
| C5 | C6 | H6 | 109.4° | 109.4° |
| C5 | C6 | H7 | 109.5° | 109.5° |
| C2 | O2 | H8 | 109.5° | 116.9° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H5 | C6 | H7 | 109.5° | 109.5° |
| H6 | C6 | H7 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | O2 | 169.8° | 179.7° |
| O1 | C2 | C3 | C4 | 28.9° | 0.3° |
| O1 | C2 | C3 | H1 | 151.1° | 179.8° |
| O1 | C2 | O2 | H8 | 0.0° | 0.3° |
| C2 | C3 | C4 | H1 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 171.3° | 180.0° |
| C2 | C3 | C4 | H2 | 8.7° | 0.1° |
| C3 | C2 | O2 | H8 | 169.8° | 180.0° |
| C3 | C4 | C5 | H2 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 161.2° | 124.9° |
| C4 | C3 | C2 | O2 | 161.3° | 180.0° |
| C3 | C4 | C5 | H3 | 40.5° | 115.1° |
| C3 | C4 | C5 | H4 | 78.0° | 4.9° |
| C4 | C5 | C6 | H3 | 120.8° | 120.0° |
| C4 | C5 | C6 | H4 | 120.8° | 120.0° |
| C5 | C4 | C3 | H1 | 8.7° | 0.1° |
| C4 | C5 | H3 | H4 | 117.6° | 120.0° |
| C4 | C5 | C6 | H5 | 180.0° | 60.0° |
| C4 | C5 | C6 | H6 | 60.0° | 60.0° |
| C4 | C5 | C6 | H7 | 60.0° | 180.0° |
| C6 | C5 | C4 | H2 | 18.8° | 55.0° |
| C6 | C5 | H3 | H4 | 117.6° | 120.0° |
| C5 | C6 | H5 | H6 | 120.0° | 120.0° |
| C5 | C6 | H5 | H7 | 120.0° | 120.1° |
| C5 | C6 | H6 | H7 | 120.0° | 120.0° |
| O2 | C2 | C3 | H1 | 18.7° | 0.0° |
| H1 | C3 | C4 | H2 | 171.3° | 180.0° |
| H2 | C4 | C5 | H3 | 139.6° | 65.0° |
| H2 | C4 | C5 | H4 | 102.0° | 175.0° |
| H3 | C5 | C6 | H5 | 59.2° | 180.0° |
| H3 | C5 | C6 | H6 | 179.2° | 60.0° |
| H3 | C5 | C6 | H7 | 60.8° | 60.0° |
| H4 | C5 | C6 | H5 | 59.2° | 60.0° |
| H4 | C5 | C6 | H6 | 60.8° | 180.0° |
| H4 | C5 | C6 | H7 | 179.2° | 60.0° |
| H5 | C6 | H6 | H7 | 120.0° | 120.0° |
