YTX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C5 | doub | 1.21Å | 1.22Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C4 | C3 | sing | 1.51Å | 1.52Å | |
| C5 | O1 | sing | 1.34Å | 1.33Å | |
| C | O | sing | 1.43Å | 1.43Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| O | C1 | sing | 1.36Å | 1.37Å | |
| C1 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | O3 | sing | 1.36Å | 1.36Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| O1 | H2 | sing | 0.97Å | 0.95Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| O3 | H7 | sing | 0.97Å | 0.95Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C5 | C4 | 121.1° | 120.1° |
| O2 | C5 | O1 | 121.7° | 120.0° |
| C5 | C4 | C3 | 123.2° | 109.5° |
| C4 | C5 | O1 | 117.2° | 120.0° |
| C5 | C4 | H3 | 105.9° | 109.6° |
| C5 | C4 | H4 | 105.9° | 109.5° |
| C4 | C3 | C2 | 120.1° | 119.9° |
| C4 | C3 | C6 | 121.4° | 120.0° |
| C3 | C4 | H3 | 105.9° | 109.4° |
| C3 | C4 | H4 | 105.9° | 109.5° |
| C5 | O1 | H2 | 109.5° | 117.0° |
| C | O | C1 | 118.0° | 117.0° |
| O | C | H8 | 109.5° | 109.5° |
| O | C | H9 | 109.5° | 109.5° |
| O | C | H10 | 109.5° | 109.5° |
| C3 | C2 | C1 | 120.8° | 120.0° |
| C2 | C3 | C6 | 118.5° | 120.1° |
| C3 | C2 | H1 | 119.6° | 119.9° |
| C2 | C1 | O | 125.5° | 120.0° |
| C2 | C1 | C8 | 120.0° | 119.9° |
| C1 | C2 | H1 | 119.6° | 120.1° |
| C3 | C6 | C7 | 121.2° | 120.2° |
| C3 | C6 | H5 | 119.4° | 119.9° |
| O | C1 | C8 | 114.5° | 120.1° |
| C1 | C8 | C7 | 119.0° | 119.9° |
| C1 | C8 | O3 | 122.0° | 120.1° |
| C6 | C7 | C8 | 120.5° | 120.0° |
| C7 | C6 | H5 | 119.4° | 120.0° |
| C6 | C7 | H6 | 119.7° | 120.0° |
| C7 | C8 | O3 | 119.0° | 120.1° |
| C8 | C7 | H6 | 119.8° | 120.0° |
| C8 | O3 | H7 | 109.5° | 114.0° |
| H3 | C4 | H4 | 109.5° | 109.4° |
| H8 | C | H9 | 109.4° | 109.5° |
| H8 | C | H10 | 109.5° | 109.5° |
| H9 | C | H10 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C5 | C4 | O1 | 179.3° | 180.0° |
| O2 | C5 | C4 | C3 | 178.8° | 0.0° |
| O2 | C5 | O1 | H2 | 0.0° | 0.0° |
| O2 | C5 | C4 | H3 | 56.9° | 120.0° |
| O2 | C5 | C4 | H4 | 59.4° | 120.0° |
| C5 | C4 | C3 | H3 | 121.9° | 120.1° |
| C5 | C4 | C3 | H4 | 121.9° | 120.0° |
| C5 | C4 | C3 | C2 | 148.0° | 89.9° |
| C5 | C4 | C3 | C6 | 35.2° | 90.0° |
| C4 | C5 | O1 | H2 | 179.3° | 180.0° |
| C5 | C4 | H3 | H4 | 113.8° | 120.0° |
| C3 | C4 | C5 | O1 | 1.9° | 180.0° |
| C4 | C3 | C2 | C6 | 176.9° | 179.9° |
| C4 | C3 | C2 | C1 | 176.6° | 180.0° |
| C4 | C3 | C6 | C7 | 176.8° | 180.0° |
| C4 | C3 | C2 | H1 | 3.4° | 0.1° |
| C3 | C4 | H3 | H4 | 113.8° | 119.9° |
| C4 | C3 | C6 | H5 | 3.2° | 0.0° |
| O1 | C5 | C4 | H3 | 123.8° | 60.0° |
| O1 | C5 | C4 | H4 | 120.0° | 60.0° |
| C | O | C1 | C2 | 5.9° | 0.3° |
| C | O | C1 | C8 | 173.3° | 179.9° |
| O | C | H8 | H9 | 120.0° | 120.0° |
| O | C | H8 | H10 | 120.0° | 120.0° |
| O | C | H9 | H10 | 120.0° | 120.0° |
| C3 | C2 | C1 | H1 | 180.0° | 179.9° |
| C3 | C2 | C1 | O | 178.6° | 179.8° |
| C3 | C2 | C1 | C8 | 0.6° | 0.1° |
| C2 | C3 | C6 | C7 | 0.0° | 0.1° |
| C2 | C3 | C4 | H3 | 26.1° | 150.0° |
| C2 | C3 | C4 | H4 | 90.1° | 30.1° |
| C2 | C3 | C6 | H5 | 180.0° | 179.9° |
| C1 | C2 | C3 | C6 | 0.3° | 0.1° |
| C2 | C1 | O | C8 | 179.2° | 179.6° |
| C2 | C1 | C8 | C7 | 0.8° | 0.1° |
| C2 | C1 | C8 | O3 | 179.3° | 180.0° |
| C3 | C6 | C7 | H5 | 180.0° | 180.0° |
| C3 | C6 | C7 | C8 | 0.2° | 0.0° |
| C6 | C3 | C2 | H1 | 179.7° | 180.0° |
| C6 | C3 | C4 | H3 | 157.1° | 30.1° |
| C6 | C3 | C4 | H4 | 86.6° | 150.0° |
| C3 | C6 | C7 | H6 | 179.8° | 180.0° |
| O | C1 | C8 | C7 | 178.5° | 179.7° |
| O | C1 | C8 | O3 | 1.4° | 0.3° |
| O | C1 | C2 | H1 | 1.5° | 0.4° |
| C1 | O | C | H8 | 180.0° | 60.0° |
| C1 | O | C | H9 | 60.0° | 60.0° |
| C1 | O | C | H10 | 60.0° | 180.0° |
| C1 | C8 | C7 | C6 | 0.5° | 0.0° |
| C1 | C8 | C7 | O3 | 179.9° | 180.0° |
| C8 | C1 | C2 | H1 | 179.3° | 180.0° |
| C1 | C8 | C7 | H6 | 179.5° | 180.0° |
| C1 | C8 | O3 | H7 | 180.0° | 90.0° |
| C6 | C7 | C8 | H6 | 180.0° | 180.0° |
| C6 | C7 | C8 | O3 | 179.6° | 180.0° |
| C8 | C7 | C6 | H5 | 179.8° | 180.0° |
| C7 | C8 | O3 | H7 | 0.1° | 90.0° |
| O3 | C8 | C7 | H6 | 0.4° | 0.0° |
| H5 | C6 | C7 | H6 | 0.2° | 0.0° |
| H8 | C | H9 | H10 | 120.0° | 120.0° |
