3HY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.43Å | 1.34Å | |
| C2 | C3 | sing | 1.51Å | 1.48Å | |
| C8 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.31Å | Aromatic |
| O2 | C7 | sing | 1.36Å | 1.37Å | |
| C7 | C6 | doub | 1.39Å | 1.36Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.33Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.35Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| O1 | H7 | sing | 0.97Å | 0.95Å | |
| O2 | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 121.1° | 109.5° |
| O1 | C2 | H5 | 106.5° | 109.5° |
| O1 | C2 | H6 | 106.5° | 109.5° |
| C2 | O1 | H7 | 109.5° | 114.0° |
| C2 | C3 | C8 | 125.8° | 120.0° |
| C2 | C3 | C4 | 117.9° | 120.0° |
| C3 | C2 | H5 | 106.5° | 109.5° |
| C3 | C2 | H6 | 106.5° | 109.5° |
| C3 | C8 | C7 | 122.5° | 120.0° |
| C8 | C3 | C4 | 116.2° | 120.0° |
| C3 | C8 | H4 | 118.7° | 120.0° |
| C8 | C7 | O2 | 123.4° | 120.1° |
| C8 | C7 | C6 | 117.0° | 119.9° |
| C7 | C8 | H4 | 118.7° | 120.0° |
| C3 | C4 | C5 | 124.6° | 120.1° |
| C3 | C4 | H1 | 117.7° | 120.0° |
| O2 | C7 | C6 | 119.5° | 120.0° |
| C7 | O2 | H8 | 109.5° | 114.0° |
| C7 | C6 | C5 | 120.4° | 119.9° |
| C7 | C6 | H3 | 119.8° | 120.0° |
| C4 | C5 | C6 | 119.2° | 120.1° |
| C5 | C4 | H1 | 117.7° | 119.9° |
| C4 | C5 | H2 | 120.4° | 120.0° |
| C6 | C5 | H2 | 120.4° | 119.9° |
| C5 | C6 | H3 | 119.8° | 120.1° |
| H5 | C2 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | H5 | 121.6° | 120.0° |
| O1 | C2 | C3 | H6 | 121.6° | 120.0° |
| O1 | C2 | C3 | C8 | 83.5° | 90.1° |
| O1 | C2 | C3 | C4 | 100.0° | 90.6° |
| O1 | C2 | H5 | H6 | 114.7° | 120.0° |
| C2 | C3 | C8 | C4 | 176.5° | 179.4° |
| C2 | C3 | C8 | C7 | 177.2° | 180.0° |
| C2 | C3 | C4 | C5 | 177.2° | 180.0° |
| C2 | C3 | C4 | H1 | 2.8° | 0.3° |
| C2 | C3 | C8 | H4 | 2.8° | 0.7° |
| C3 | C2 | H5 | H6 | 114.8° | 120.0° |
| C3 | C2 | O1 | H7 | 180.0° | 180.0° |
| C3 | C8 | C7 | H4 | 180.0° | 179.4° |
| C3 | C8 | C7 | O2 | 179.0° | 179.7° |
| C3 | C8 | C7 | C6 | 1.4° | 0.4° |
| C8 | C3 | C4 | C5 | 0.4° | 0.6° |
| C8 | C3 | C4 | H1 | 179.6° | 179.7° |
| C8 | C3 | C2 | H5 | 38.1° | 29.9° |
| C8 | C3 | C2 | H6 | 154.8° | 150.0° |
| C7 | C8 | C3 | C4 | 0.7° | 0.6° |
| C8 | C7 | O2 | C6 | 177.6° | 180.0° |
| C8 | C7 | C6 | C5 | 1.9° | 0.1° |
| C8 | C7 | C6 | H3 | 178.1° | 180.0° |
| C8 | C7 | O2 | H8 | 180.0° | 90.1° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.9° | 0.3° |
| C3 | C4 | C5 | H2 | 179.1° | 179.7° |
| C4 | C3 | C8 | H4 | 179.3° | 180.0° |
| C4 | C3 | C2 | H5 | 138.4° | 149.4° |
| C4 | C3 | C2 | H6 | 21.6° | 29.4° |
| O2 | C7 | C6 | C5 | 179.6° | 180.0° |
| O2 | C7 | C6 | H3 | 0.4° | 0.1° |
| O2 | C7 | C8 | H4 | 1.0° | 0.3° |
| C7 | C6 | C5 | C4 | 1.7° | 0.1° |
| C7 | C6 | C5 | H3 | 180.0° | 179.9° |
| C7 | C6 | C5 | H2 | 178.3° | 180.0° |
| C6 | C7 | C8 | H4 | 178.6° | 179.7° |
| C6 | C7 | O2 | H8 | 2.4° | 90.0° |
| C4 | C5 | C6 | H2 | 180.0° | 179.9° |
| C4 | C5 | C6 | H3 | 178.4° | 180.0° |
| C6 | C5 | C4 | H1 | 179.1° | 180.0° |
| H1 | C4 | C5 | H2 | 0.9° | 0.0° |
| H2 | C5 | C6 | H3 | 1.7° | 0.1° |
| H5 | C2 | O1 | H7 | 58.4° | 60.0° |
| H6 | C2 | O1 | H7 | 58.4° | 60.0° |
