KOJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.35Å | 1.38Å | Aromatic |
| C1 | O5 | sing | 1.34Å | 1.44Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.42Å | 1.35Å | Aromatic |
| C2 | O2 | sing | 1.36Å | 1.33Å | |
| C3 | C4 | sing | 1.42Å | 1.40Å | Aromatic |
| C3 | O3 | doub | 1.22Å | 1.32Å | |
| C4 | C5 | doub | 1.35Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | sing | 1.51Å | 1.48Å | |
| C5 | O5 | sing | 1.34Å | 1.25Å | Aromatic |
| C6 | O6 | sing | 1.43Å | 1.33Å | |
| C6 | H6C1 | sing | 1.09Å | 1.11Å | |
| C6 | H6C2 | sing | 1.09Å | 1.11Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| O6 | H6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O5 | 119.3° | 120.9° |
| C2 | C1 | H1 | 120.3° | 119.6° |
| C1 | C2 | C3 | 118.4° | 118.9° |
| C1 | C2 | O2 | 123.8° | 120.6° |
| O5 | C1 | H1 | 120.4° | 119.6° |
| C1 | O5 | C5 | 121.7° | 122.0° |
| C3 | C2 | O2 | 117.9° | 120.6° |
| C2 | C3 | C4 | 119.8° | 118.2° |
| C2 | C3 | O3 | 116.4° | 120.9° |
| C2 | O2 | H2 | 117.9° | 106.8° |
| C4 | C3 | O3 | 123.8° | 120.9° |
| C3 | C4 | C5 | 120.5° | 119.0° |
| C3 | C4 | H4 | 119.8° | 120.5° |
| C5 | C4 | H4 | 119.7° | 120.4° |
| C4 | C5 | C6 | 121.4° | 119.5° |
| C4 | C5 | O5 | 120.3° | 121.0° |
| C6 | C5 | O5 | 118.2° | 119.5° |
| C5 | C6 | O6 | 118.7° | 109.5° |
| C5 | C6 | H6C1 | 108.9° | 109.5° |
| C5 | C6 | H6C2 | 108.9° | 109.5° |
| O6 | C6 | H6C1 | 108.9° | 109.5° |
| O6 | C6 | H6C2 | 108.9° | 109.4° |
| C6 | O6 | H6 | 118.7° | 106.9° |
| H6C1 | C6 | H6C2 | 101.2° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O5 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | O2 | 179.6° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C1 | C2 | C3 | O3 | 178.9° | 180.0° |
| C2 | C1 | O5 | C5 | 0.9° | 0.6° |
| C1 | C2 | O2 | H2 | 0.5° | 0.0° |
| O5 | C1 | C2 | C3 | 0.2° | 0.3° |
| O5 | C1 | C2 | O2 | 179.7° | 179.7° |
| C1 | O5 | C5 | C4 | 1.9° | 0.5° |
| C1 | O5 | C5 | C6 | 179.6° | 179.7° |
| H1 | C1 | C2 | C3 | 179.8° | 180.0° |
| H1 | C1 | C2 | O2 | 0.3° | 0.0° |
| H1 | C1 | O5 | C5 | 179.1° | 179.7° |
| C2 | C3 | C4 | O3 | 178.9° | 179.9° |
| C2 | C3 | C4 | C5 | 1.0° | 0.1° |
| C2 | C3 | C4 | H4 | 179.0° | 180.0° |
| C3 | C2 | O2 | H2 | 180.0° | 180.0° |
| O2 | C2 | C3 | C4 | 179.6° | 180.0° |
| O2 | C2 | C3 | O3 | 0.7° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 179.5° | 180.0° |
| C3 | C4 | C5 | O5 | 2.0° | 0.2° |
| O3 | C3 | C4 | C5 | 179.9° | 180.0° |
| O3 | C3 | C4 | H4 | 0.2° | 0.0° |
| C4 | C5 | C6 | O5 | 178.5° | 179.8° |
| C4 | C5 | C6 | O6 | 127.9° | 120.0° |
| C4 | C5 | C6 | H6C1 | 2.7° | 0.1° |
| C4 | C5 | C6 | H6C2 | 106.8° | 120.0° |
| H4 | C4 | C5 | C6 | 0.4° | 0.0° |
| H4 | C4 | C5 | O5 | 178.0° | 179.8° |
| C5 | C6 | O6 | H6C1 | 125.2° | 120.1° |
| C5 | C6 | O6 | H6C2 | 125.3° | 120.0° |
| C5 | C6 | H6C1 | H6C2 | 114.6° | 120.0° |
| C5 | C6 | O6 | H6 | 180.0° | 179.9° |
| O5 | C5 | C6 | O6 | 50.5° | 60.2° |
| O5 | C5 | C6 | H6C1 | 175.8° | 179.7° |
| O5 | C5 | C6 | H6C2 | 74.7° | 59.7° |
| O6 | C6 | H6C1 | H6C2 | 114.6° | 119.9° |
| H6C1 | C6 | O6 | H6 | 54.7° | 60.0° |
| H6C2 | C6 | O6 | H6 | 54.7° | 59.9° |
