06Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | O2 | sing | 1.36Å | 1.37Å | |
| C3 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| O2 | C2 | sing | 1.43Å | 1.48Å | |
| C5 | C4 | sing | 1.38Å | 1.42Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| C2 | H30 | sing | 1.09Å | 1.10Å | |
| C2 | H31 | sing | 1.09Å | 1.10Å | |
| C4 | H32 | sing | 1.08Å | 1.08Å | |
| C5 | H33 | sing | 1.08Å | 1.08Å | |
| C6 | H34 | sing | 1.08Å | 1.08Å | |
| C7 | H35 | sing | 1.08Å | 1.08Å | |
| C8 | H36 | sing | 1.08Å | 1.08Å | |
| C1 | OXT | sing | 1.34Å | 44.34Å | |
| OXT | HXT | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | C6 | 120.3° | 120.1° |
| C7 | C8 | C3 | 119.9° | 119.9° |
| C8 | C7 | H35 | 119.9° | 120.0° |
| C7 | C8 | H36 | 120.0° | 120.0° |
| C7 | C6 | C5 | 120.2° | 120.1° |
| C7 | C6 | H34 | 119.9° | 120.0° |
| C6 | C7 | H35 | 119.9° | 120.0° |
| C8 | C3 | O2 | 117.7° | 120.0° |
| C8 | C3 | C4 | 120.9° | 119.9° |
| C3 | C8 | H36 | 120.0° | 120.0° |
| C6 | C5 | C4 | 119.9° | 120.0° |
| C6 | C5 | H33 | 120.0° | 119.9° |
| C5 | C6 | H34 | 119.9° | 119.9° |
| O2 | C3 | C4 | 121.4° | 120.1° |
| C3 | O2 | C2 | 121.2° | 117.0° |
| C3 | C4 | C5 | 118.7° | 120.0° |
| C3 | C4 | H32 | 120.6° | 120.1° |
| O2 | C2 | C1 | 104.0° | 109.5° |
| O2 | C2 | H30 | 111.3° | 109.5° |
| O2 | C2 | H31 | 111.3° | 109.5° |
| C5 | C4 | H32 | 120.7° | 120.0° |
| C4 | C5 | H33 | 120.0° | 120.0° |
| C2 | C1 | O1 | 114.4° | 120.0° |
| C1 | C2 | H30 | 111.3° | 109.5° |
| C1 | C2 | H31 | 111.4° | 109.5° |
| C2 | C1 | OXT | 167.4° | 120.0° |
| O1 | C1 | OXT | 78.1° | 120.0° |
| H30 | C2 | H31 | 107.5° | 109.5° |
| C1 | OXT | HXT | 90.0° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C6 | H35 | 180.0° | 179.4° |
| C7 | C8 | C3 | H36 | 180.0° | 179.3° |
| C8 | C7 | C6 | C5 | 1.2° | 0.3° |
| C7 | C8 | C3 | O2 | 179.6° | 179.7° |
| C7 | C8 | C3 | C4 | 0.1° | 0.7° |
| C8 | C7 | C6 | H34 | 178.8° | 179.7° |
| C6 | C7 | C8 | C3 | 0.7° | 0.7° |
| C7 | C6 | C5 | H34 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 1.1° | 0.0° |
| C7 | C6 | C5 | H33 | 178.9° | 180.0° |
| C6 | C7 | C8 | H36 | 179.3° | 180.0° |
| C8 | C3 | O2 | C4 | 179.7° | 179.7° |
| C8 | C3 | O2 | C2 | 178.0° | 0.3° |
| C8 | C3 | C4 | C5 | 0.0° | 0.3° |
| C8 | C3 | C4 | H32 | 180.0° | 179.7° |
| C3 | C8 | C7 | H35 | 179.3° | 179.9° |
| C6 | C5 | C4 | C3 | 0.5° | 0.0° |
| C6 | C5 | C4 | H33 | 180.0° | 180.0° |
| C6 | C5 | C4 | H32 | 179.5° | 180.0° |
| C5 | C6 | C7 | H35 | 178.8° | 179.7° |
| O2 | C3 | C4 | C5 | 179.7° | 180.0° |
| C3 | O2 | C2 | C1 | 157.0° | 180.0° |
| C3 | O2 | C2 | H30 | 36.9° | 60.0° |
| C3 | O2 | C2 | H31 | 83.0° | 60.0° |
| O2 | C3 | C4 | H32 | 0.3° | 0.0° |
| O2 | C3 | C8 | H36 | 0.4° | 0.4° |
| C4 | C3 | O2 | C2 | 1.7° | 179.9° |
| C3 | C4 | C5 | H32 | 180.0° | 180.0° |
| C3 | C4 | C5 | H33 | 179.5° | 180.0° |
| C4 | C3 | C8 | H36 | 179.9° | 180.0° |
| O2 | C2 | C1 | H30 | 120.0° | 120.1° |
| O2 | C2 | C1 | H31 | 120.0° | 120.0° |
| O2 | C2 | C1 | O1 | 178.8° | 0.1° |
| O2 | C2 | H30 | H31 | 122.2° | 120.0° |
| O2 | C2 | C1 | OXT | 8.3° | 179.8° |
| C4 | C5 | C6 | H34 | 178.9° | 180.0° |
| C2 | C1 | O1 | OXT | 178.4° | 179.7° |
| C1 | C2 | H30 | H31 | 122.2° | 120.0° |
| C2 | C1 | OXT | HXT | 90.0° | 180.0° |
| O1 | C1 | C2 | H30 | 61.2° | 120.0° |
| O1 | C1 | C2 | H31 | 58.8° | 120.0° |
| O1 | C1 | OXT | HXT | 90.0° | 0.3° |
| H30 | C2 | C1 | OXT | 111.7° | 59.7° |
| H31 | C2 | C1 | OXT | 128.3° | 60.3° |
| H32 | C4 | C5 | H33 | 0.5° | 0.0° |
| H33 | C5 | C6 | H34 | 1.1° | 0.0° |
| H34 | C6 | C7 | H35 | 1.2° | 0.3° |
| H35 | C7 | C8 | H36 | 0.7° | 0.6° |
