KJY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C5 | C3 | doub | 1.36Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C1 | sing | 1.40Å | 1.41Å | Aromatic |
| O2 | C6 | sing | 1.36Å | 1.37Å | |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.47Å | 1.49Å | |
| C1 | C | doub | 1.41Å | 1.41Å | Aromatic |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| C7 | C | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.50Å | |
| C | O | sing | 1.36Å | 1.37Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| O | H1 | sing | 0.97Å | 0.95Å | |
| C2 | H | sing | 1.08Å | 1.08Å | |
| O2 | H6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | C5 | 120.4° | 120.0° |
| C4 | C3 | C1 | 121.9° | 120.0° |
| C3 | C4 | H2 | 109.5° | 109.5° |
| C3 | C4 | H4 | 109.5° | 109.5° |
| C3 | C4 | H3 | 109.5° | 109.5° |
| C3 | C5 | C6 | 121.6° | 120.5° |
| C5 | C3 | C1 | 117.7° | 120.0° |
| C3 | C5 | H5 | 119.2° | 119.8° |
| C5 | C6 | O2 | 123.6° | 119.9° |
| C5 | C6 | C7 | 121.2° | 120.3° |
| C6 | C5 | H5 | 119.2° | 119.8° |
| C3 | C1 | C2 | 121.1° | 120.2° |
| C3 | C1 | C | 120.1° | 119.7° |
| O2 | C6 | C7 | 115.2° | 119.8° |
| C6 | O2 | H6 | 109.5° | 114.0° |
| C6 | C7 | C | 117.8° | 119.9° |
| C6 | C7 | C8 | 122.1° | 120.1° |
| C2 | C1 | C | 118.7° | 120.2° |
| C1 | C2 | O1 | 123.5° | 120.0° |
| C1 | C2 | H | 118.2° | 120.0° |
| C1 | C | C7 | 121.5° | 119.6° |
| C1 | C | O | 124.0° | 120.2° |
| O1 | C2 | H | 118.2° | 120.0° |
| C | C7 | C8 | 120.1° | 120.0° |
| C7 | C | O | 114.5° | 120.2° |
| C7 | C8 | H9 | 109.5° | 109.5° |
| C7 | C8 | H8 | 109.5° | 109.5° |
| C7 | C8 | H7 | 109.5° | 109.4° |
| C | O | H1 | 109.5° | 114.1° |
| H2 | C4 | H4 | 109.4° | 109.5° |
| H2 | C4 | H3 | 109.5° | 109.4° |
| H4 | C4 | H3 | 109.5° | 109.5° |
| H9 | C8 | H8 | 109.5° | 109.5° |
| H9 | C8 | H7 | 109.5° | 109.5° |
| H8 | C8 | H7 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | C5 | C1 | 179.6° | 180.0° |
| C4 | C3 | C5 | C6 | 177.0° | 180.0° |
| C4 | C3 | C1 | C2 | 4.3° | 0.0° |
| C4 | C3 | C1 | C | 178.9° | 180.0° |
| C3 | C4 | H2 | H4 | 120.0° | 120.0° |
| C3 | C4 | H2 | H3 | 120.0° | 120.0° |
| C3 | C4 | H4 | H3 | 120.0° | 120.0° |
| C4 | C3 | C5 | H5 | 3.0° | 0.3° |
| C3 | C5 | C6 | H5 | 180.0° | 179.7° |
| C3 | C5 | C6 | O2 | 175.6° | 179.9° |
| C3 | C5 | C6 | C7 | 2.1° | 0.0° |
| C5 | C3 | C1 | C2 | 176.2° | 180.0° |
| C5 | C3 | C1 | C | 0.7° | 0.1° |
| C5 | C3 | C4 | H2 | 90.2° | 90.0° |
| C5 | C3 | C4 | H4 | 149.8° | 150.0° |
| C5 | C3 | C4 | H3 | 29.8° | 30.0° |
| C6 | C5 | C3 | C1 | 2.5° | 0.1° |
| C5 | C6 | O2 | C7 | 177.8° | 179.9° |
| C5 | C6 | C7 | C | 0.2° | 0.0° |
| C5 | C6 | C7 | C8 | 178.3° | 180.0° |
| C5 | C6 | O2 | H6 | 180.0° | 90.1° |
| C3 | C1 | C2 | C | 176.9° | 180.0° |
| C3 | C1 | C2 | O1 | 175.3° | 179.9° |
| C3 | C1 | C | C7 | 1.6° | 0.1° |
| C3 | C1 | C | O | 178.1° | 180.0° |
| C1 | C3 | C4 | H2 | 90.2° | 90.0° |
| C1 | C3 | C4 | H4 | 29.7° | 30.0° |
| C1 | C3 | C4 | H3 | 149.7° | 150.1° |
| C1 | C3 | C5 | H5 | 177.5° | 179.8° |
| C3 | C1 | C2 | H | 4.7° | 0.0° |
| O2 | C6 | C7 | C | 178.1° | 179.9° |
| O2 | C6 | C7 | C8 | 0.4° | 0.1° |
| O2 | C6 | C5 | H5 | 4.4° | 0.3° |
| C6 | C7 | C | C1 | 2.0° | 0.1° |
| C6 | C7 | C | C8 | 178.6° | 179.9° |
| C6 | C7 | C | O | 177.7° | 180.0° |
| C7 | C6 | C5 | H5 | 177.9° | 179.8° |
| C6 | C7 | C8 | H9 | 89.2° | 90.0° |
| C6 | C7 | C8 | H8 | 150.8° | 150.0° |
| C6 | C7 | C8 | H7 | 30.8° | 30.1° |
| C7 | C6 | O2 | H6 | 2.2° | 90.0° |
| C1 | C2 | O1 | H | 180.0° | 180.0° |
| C2 | C1 | C | C7 | 178.6° | 180.0° |
| C2 | C1 | C | O | 1.1° | 0.0° |
| C | C1 | C2 | O1 | 1.6° | 0.0° |
| C1 | C | C7 | O | 179.7° | 180.0° |
| C1 | C | C7 | C8 | 176.5° | 180.0° |
| C1 | C | O | H1 | 1.7° | 90.0° |
| C | C1 | C2 | H | 178.4° | 180.0° |
| C | C7 | C8 | H9 | 89.3° | 90.0° |
| C | C7 | C8 | H8 | 30.7° | 30.1° |
| C | C7 | C8 | H7 | 150.7° | 150.0° |
| C7 | C | O | H1 | 178.1° | 90.0° |
| C8 | C7 | C | O | 3.8° | 0.0° |
| C7 | C8 | H9 | H8 | 120.0° | 120.0° |
| C7 | C8 | H9 | H7 | 120.0° | 120.0° |
| C7 | C8 | H8 | H7 | 120.0° | 119.9° |
| H2 | C4 | H4 | H3 | 120.0° | 120.0° |
| H9 | C8 | H8 | H7 | 120.0° | 120.0° |
