5K3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C1 | sing | 1.43Å | 1.22Å | |
| C1 | O | sing | 1.43Å | 1.41Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| O | C | sing | 1.43Å | 1.44Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C4 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.52Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.52Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.37Å | Aromatic |
| C7 | O1 | sing | 1.36Å | 1.41Å | |
| C7 | C6 | doub | 1.39Å | 1.54Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å | |
| C | HC1 | sing | 1.09Å | 1.10Å | |
| C | HC2 | sing | 1.09Å | 1.10Å | |
| C | HC3 | sing | 1.09Å | 1.10Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| O1 | HA | sing | 0.97Å | 0.95Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | O | 119.0° | 109.5° |
| O2 | C1 | C2 | 119.7° | 109.5° |
| C1 | O2 | H2 | 109.5° | 114.1° |
| O2 | C1 | H1 | 98.1° | 109.5° |
| O | C1 | C2 | 116.6° | 109.5° |
| C1 | O | C | 114.8° | 114.0° |
| O | C1 | H1 | 97.0° | 109.4° |
| C1 | C2 | C3 | 112.2° | 109.5° |
| C2 | C1 | H1 | 96.5° | 109.4° |
| C1 | C2 | H21C | 108.8° | 109.5° |
| C1 | C2 | H22C | 108.8° | 109.5° |
| O | C | HC1 | 109.5° | 109.4° |
| O | C | HC2 | 109.5° | 109.5° |
| O | C | HC3 | 109.5° | 109.5° |
| C2 | C3 | C4 | 106.3° | 109.5° |
| C3 | C2 | H21C | 108.8° | 109.5° |
| C3 | C2 | H22C | 108.8° | 109.4° |
| C2 | C3 | H31C | 110.2° | 109.5° |
| C2 | C3 | H32C | 110.3° | 109.5° |
| C3 | C4 | C9 | 120.0° | 120.0° |
| C3 | C4 | C5 | 119.9° | 119.9° |
| C4 | C3 | H31C | 110.3° | 109.5° |
| C4 | C3 | H32C | 110.2° | 109.5° |
| C9 | C4 | C5 | 120.1° | 120.1° |
| C4 | C9 | C8 | 120.0° | 120.1° |
| C4 | C9 | H9 | 120.0° | 120.0° |
| C4 | C5 | C6 | 119.7° | 120.1° |
| C4 | C5 | H5 | 120.1° | 119.9° |
| C9 | C8 | C7 | 120.2° | 119.9° |
| C8 | C9 | H9 | 120.0° | 119.9° |
| C9 | C8 | H8 | 119.9° | 120.1° |
| C8 | C7 | O1 | 120.1° | 120.1° |
| C8 | C7 | C6 | 119.7° | 119.9° |
| C7 | C8 | H8 | 119.9° | 120.0° |
| O1 | C7 | C6 | 120.1° | 120.0° |
| C7 | O1 | HA | 109.5° | 114.0° |
| C7 | C6 | C5 | 120.3° | 119.9° |
| C7 | C6 | H6 | 119.9° | 120.0° |
| C6 | C5 | H5 | 120.2° | 120.0° |
| C5 | C6 | H6 | 119.8° | 120.0° |
| H21C | C2 | H22C | 109.4° | 109.4° |
| HC1 | C | HC2 | 109.4° | 109.5° |
| HC1 | C | HC3 | 109.5° | 109.5° |
| HC2 | C | HC3 | 109.4° | 109.4° |
| H31C | C3 | H32C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | O | C2 | 155.8° | 120.0° |
| O2 | C1 | O | H1 | 103.3° | 120.1° |
| O2 | C1 | C2 | H1 | 103.2° | 120.1° |
| O2 | C1 | O | C | 13.0° | 65.0° |
| O2 | C1 | C2 | C3 | 30.5° | 65.0° |
| O2 | C1 | C2 | H21C | 151.0° | 175.0° |
| O2 | C1 | C2 | H22C | 89.9° | 55.0° |
| O | C1 | C2 | H1 | 101.2° | 119.9° |
| O | C1 | C2 | C3 | 173.8° | 175.0° |
| O | C1 | O2 | H2 | 180.0° | 60.0° |
| O | C1 | C2 | H21C | 53.4° | 55.0° |
| O | C1 | C2 | H22C | 65.8° | 65.0° |
| C1 | O | C | HC1 | 180.0° | 60.1° |
| C1 | O | C | HC2 | 60.0° | 60.0° |
| C1 | O | C | HC3 | 60.0° | 180.0° |
| C2 | C1 | O | C | 168.9° | 175.0° |
| C1 | C2 | C3 | H21C | 120.4° | 120.1° |
| C1 | C2 | C3 | H22C | 120.4° | 120.0° |
| C1 | C2 | C3 | C4 | 176.9° | 179.9° |
| C2 | C1 | O2 | H2 | 24.9° | 60.0° |
| C1 | C2 | H21C | H22C | 118.7° | 120.0° |
| C1 | C2 | C3 | H31C | 57.4° | 59.9° |
| C1 | C2 | C3 | H32C | 63.6° | 60.0° |
| C | O | C1 | H1 | 90.3° | 55.1° |
| O | C | HC1 | HC2 | 120.0° | 120.0° |
| O | C | HC1 | HC3 | 120.0° | 120.0° |
| O | C | HC2 | HC3 | 120.0° | 120.0° |
| C2 | C3 | C4 | H31C | 119.5° | 120.0° |
| C2 | C3 | C4 | H32C | 119.5° | 120.0° |
| C2 | C3 | C4 | C9 | 98.9° | 90.0° |
| C2 | C3 | C4 | C5 | 80.4° | 90.3° |
| C3 | C2 | C1 | H1 | 72.6° | 55.1° |
| C3 | C2 | H21C | H22C | 118.7° | 119.9° |
| C2 | C3 | H31C | H32C | 121.5° | 120.0° |
| C3 | C4 | C9 | C5 | 179.3° | 179.7° |
| C3 | C4 | C9 | C8 | 179.6° | 180.0° |
| C3 | C4 | C5 | C6 | 179.6° | 179.8° |
| C4 | C3 | C2 | H21C | 62.7° | 60.0° |
| C4 | C3 | C2 | H22C | 56.4° | 59.9° |
| C4 | C3 | H31C | H32C | 121.4° | 120.0° |
| C3 | C4 | C9 | H9 | 0.4° | 0.0° |
| C3 | C4 | C5 | H5 | 0.4° | 0.0° |
| C4 | C9 | C8 | H9 | 180.0° | 180.0° |
| C4 | C9 | C8 | C7 | 0.2° | 0.0° |
| C9 | C4 | C5 | C6 | 0.4° | 0.5° |
| C9 | C4 | C3 | H31C | 20.6° | 30.0° |
| C9 | C4 | C3 | H32C | 141.6° | 150.0° |
| C9 | C4 | C5 | H5 | 179.6° | 179.7° |
| C4 | C9 | C8 | H8 | 179.8° | 180.0° |
| C5 | C4 | C9 | C8 | 0.3° | 0.3° |
| C4 | C5 | C6 | C7 | 0.2° | 0.5° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C5 | C4 | C3 | H31C | 160.1° | 149.7° |
| C5 | C4 | C3 | H32C | 39.1° | 29.7° |
| C5 | C4 | C9 | H9 | 179.7° | 179.7° |
| C4 | C5 | C6 | H6 | 179.7° | 179.7° |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C9 | C8 | C7 | O1 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.0° | 0.0° |
| C8 | C7 | O1 | C6 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.1° | 0.2° |
| C7 | C8 | C9 | H9 | 179.8° | 180.0° |
| C8 | C7 | O1 | HA | 180.0° | 90.0° |
| C8 | C7 | C6 | H6 | 179.9° | 179.9° |
| O1 | C7 | C6 | C5 | 179.9° | 179.8° |
| O1 | C7 | C8 | H8 | 0.0° | 0.0° |
| O1 | C7 | C6 | H6 | 0.1° | 0.1° |
| C7 | C6 | C5 | H6 | 180.0° | 179.8° |
| C7 | C6 | C5 | H5 | 179.8° | 179.8° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C6 | C7 | O1 | HA | 0.0° | 90.0° |
| H2 | O2 | C1 | H1 | 77.3° | 180.0° |
| H1 | C1 | C2 | H21C | 47.8° | 64.9° |
| H1 | C1 | C2 | H22C | 167.0° | 175.1° |
| H21C | C2 | C3 | H31C | 177.8° | NaN° |
| H21C | C2 | C3 | H32C | 56.8° | 60.0° |
| H22C | C2 | C3 | H31C | 63.1° | 60.1° |
| H22C | C2 | C3 | H32C | 175.9° | 179.9° |
| HC1 | C | HC2 | HC3 | 120.0° | 120.0° |
| H9 | C9 | C8 | H8 | 0.2° | 0.0° |
| H5 | C5 | C6 | H6 | 0.3° | 0.1° |
