2K1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C5 | doub | 1.22Å | 1.27Å | |
| O1 | C5 | sing | 1.35Å | 1.21Å | |
| C5 | C4 | sing | 1.46Å | 1.49Å | |
| C4 | C3 | doub | 1.37Å | 1.40Å | Aromatic |
| C4 | O2 | sing | 1.35Å | 1.31Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.49Å | Aromatic |
| O2 | C1 | sing | 1.34Å | 1.35Å | Aromatic |
| C2 | C1 | doub | 1.35Å | 1.37Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.47Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C5 | O1 | 121.0° | 120.0° |
| O | C5 | C4 | 120.5° | 120.0° |
| O1 | C5 | C4 | 118.5° | 120.0° |
| C5 | O1 | H1 | 109.5° | 117.0° |
| C5 | C4 | C3 | 128.3° | 126.0° |
| C5 | C4 | O2 | 123.2° | 126.0° |
| C3 | C4 | O2 | 108.5° | 108.0° |
| C4 | C3 | C2 | 105.4° | 106.7° |
| C4 | C3 | H2 | 127.3° | 126.6° |
| C4 | O2 | C1 | 112.2° | 109.4° |
| C3 | C2 | C1 | 104.4° | 107.1° |
| C2 | C3 | H2 | 127.3° | 126.6° |
| C3 | C2 | H3 | 127.8° | 126.5° |
| O2 | C1 | C2 | 109.6° | 108.8° |
| O2 | C1 | C | 123.1° | 125.6° |
| C2 | C1 | C | 127.4° | 125.6° |
| C1 | C2 | H3 | 127.8° | 126.4° |
| C1 | C | H4 | 109.5° | 109.5° |
| C1 | C | H5 | 109.5° | 109.5° |
| C1 | C | H6 | 109.5° | 109.4° |
| H4 | C | H5 | 109.5° | 109.5° |
| H4 | C | H6 | 109.5° | 109.4° |
| H5 | C | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C5 | O1 | C4 | 179.6° | 179.8° |
| O | C5 | C4 | C3 | 27.1° | 0.0° |
| O | C5 | C4 | O2 | 153.5° | 179.7° |
| O | C5 | O1 | H1 | 0.0° | 0.1° |
| O1 | C5 | C4 | C3 | 153.2° | 179.8° |
| O1 | C5 | C4 | O2 | 26.1° | 0.6° |
| C5 | C4 | C3 | O2 | 179.4° | 179.7° |
| C5 | C4 | C3 | C2 | 179.7° | 180.0° |
| C5 | C4 | O2 | C1 | 179.7° | 179.8° |
| C4 | C5 | O1 | H1 | 179.6° | 179.7° |
| C5 | C4 | C3 | H2 | 0.3° | 0.1° |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| C3 | C4 | O2 | C1 | 0.3° | 0.4° |
| C4 | C3 | C2 | C1 | 0.2° | 0.0° |
| C4 | C3 | C2 | H3 | 179.9° | 180.0° |
| O2 | C4 | C3 | C2 | 0.3° | 0.3° |
| C4 | O2 | C1 | C2 | 0.1° | 0.4° |
| C4 | O2 | C1 | C | 180.0° | 179.8° |
| O2 | C4 | C3 | H2 | 179.7° | 179.8° |
| C3 | C2 | C1 | O2 | 0.0° | 0.2° |
| C3 | C2 | C1 | H3 | 180.0° | 180.0° |
| C3 | C2 | C1 | C | 179.8° | 180.0° |
| O2 | C1 | C2 | C | 179.8° | 179.7° |
| O2 | C1 | C2 | H3 | 180.0° | 179.7° |
| O2 | C1 | C | H4 | 0.0° | 89.7° |
| O2 | C1 | C | H5 | 120.0° | 30.3° |
| O2 | C1 | C | H6 | 120.0° | 150.3° |
| C1 | C2 | C3 | H2 | 179.8° | 180.0° |
| C2 | C1 | C | H4 | 179.8° | 90.0° |
| C2 | C1 | C | H5 | 60.2° | 150.0° |
| C2 | C1 | C | H6 | 59.8° | 30.0° |
| C | C1 | C2 | H3 | 0.2° | 0.0° |
| C1 | C | H4 | H5 | 120.0° | 120.0° |
| C1 | C | H4 | H6 | 120.0° | 120.0° |
| C1 | C | H5 | H6 | 120.0° | 120.0° |
| H2 | C3 | C2 | H3 | 0.2° | 0.1° |
| H4 | C | H5 | H6 | 120.0° | 120.0° |
