W55
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | doub | 1.39Å | 1.31Å | Aromatic |
| C | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.32Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.36Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.30Å | Aromatic |
| C4 | C3 | sing | 1.41Å | 1.30Å | Aromatic |
| C4 | C6 | sing | 1.47Å | 1.43Å | |
| C3 | O | sing | 1.36Å | 1.22Å | |
| C6 | C7 | doub | 1.36Å | 1.35Å | |
| O | C8 | sing | 1.43Å | 1.34Å | |
| C7 | C8 | sing | 1.51Å | 1.39Å | |
| C7 | C9 | sing | 1.42Å | 1.51Å | |
| O2 | C9 | doub | 1.22Å | 1.15Å | |
| C9 | O1 | sing | 1.35Å | 1.18Å | |
| C8 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| O1 | H3 | sing | 0.97Å | 0.95Å | |
| C1 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| C | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C | C5 | 118.4° | 120.3° |
| C | C1 | C2 | 119.6° | 120.6° |
| C | C1 | H4 | 120.2° | 119.7° |
| C1 | C | H8 | 120.8° | 119.8° |
| C | C5 | C4 | 121.0° | 119.6° |
| C | C5 | H5 | 119.5° | 120.2° |
| C5 | C | H8 | 120.8° | 119.9° |
| C1 | C2 | C3 | 120.9° | 119.9° |
| C2 | C1 | H4 | 120.2° | 119.7° |
| C1 | C2 | H7 | 119.5° | 120.1° |
| C5 | C4 | C3 | 115.5° | 119.9° |
| C5 | C4 | C6 | 125.4° | 121.6° |
| C4 | C5 | H5 | 119.5° | 120.2° |
| C2 | C3 | C4 | 124.5° | 119.6° |
| C2 | C3 | O | 114.4° | 121.2° |
| C3 | C2 | H7 | 119.6° | 120.0° |
| C3 | C4 | C6 | 118.0° | 118.5° |
| C4 | C3 | O | 121.1° | 119.2° |
| C4 | C6 | C7 | 115.2° | 118.2° |
| C4 | C6 | H6 | 122.4° | 120.9° |
| C3 | O | C8 | 116.9° | 117.3° |
| C6 | C7 | C8 | 118.8° | 119.8° |
| C6 | C7 | C9 | 128.6° | 120.1° |
| C7 | C6 | H6 | 122.4° | 120.9° |
| O | C8 | C7 | 113.0° | 110.7° |
| O | C8 | H1 | 108.6° | 109.2° |
| O | C8 | H2 | 108.5° | 109.2° |
| C8 | C7 | C9 | 112.3° | 120.1° |
| C7 | C8 | H1 | 108.6° | 109.2° |
| C7 | C8 | H2 | 108.6° | 109.2° |
| C7 | C9 | O2 | 116.9° | 120.0° |
| C7 | C9 | O1 | 119.2° | 120.0° |
| O2 | C9 | O1 | 123.8° | 120.0° |
| C9 | O1 | H3 | 109.5° | 114.0° |
| H1 | C8 | H2 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C | C5 | H8 | 180.0° | 180.0° |
| C | C1 | C2 | H4 | 180.0° | 179.9° |
| C1 | C | C5 | C4 | 2.4° | 0.0° |
| C | C1 | C2 | C3 | 2.0° | 0.0° |
| C1 | C | C5 | H5 | 177.6° | 180.0° |
| C | C1 | C2 | H7 | 178.0° | 179.9° |
| C5 | C | C1 | C2 | 0.2° | 0.5° |
| C | C5 | C4 | H5 | 180.0° | 180.0° |
| C | C5 | C4 | C3 | 2.3° | 1.1° |
| C | C5 | C4 | C6 | 165.3° | 179.6° |
| C5 | C | C1 | H4 | 179.8° | 179.5° |
| C1 | C2 | C3 | H7 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 2.2° | 1.1° |
| C1 | C2 | C3 | O | 177.3° | 177.9° |
| C2 | C1 | C | H8 | 179.8° | 179.6° |
| C5 | C4 | C3 | C2 | 0.0° | 1.6° |
| C5 | C4 | C3 | C6 | 168.6° | 179.4° |
| C5 | C4 | C3 | O | 179.5° | 177.4° |
| C5 | C4 | C6 | C7 | 157.0° | 167.1° |
| C5 | C4 | C6 | H6 | 23.0° | 12.9° |
| C4 | C5 | C | H8 | 177.6° | 179.9° |
| C2 | C3 | C4 | O | 179.4° | 179.0° |
| C2 | C3 | C4 | C6 | 168.5° | 179.0° |
| C2 | C3 | O | C8 | 137.7° | 146.8° |
| C3 | C2 | C1 | H4 | 178.0° | 180.0° |
| C3 | C4 | C6 | C7 | 10.3° | 13.5° |
| C4 | C3 | O | C8 | 41.8° | 34.2° |
| C3 | C4 | C5 | H5 | 177.7° | 179.0° |
| C3 | C4 | C6 | H6 | 169.7° | 166.4° |
| C4 | C3 | C2 | H7 | 177.8° | 179.0° |
| C6 | C4 | C3 | O | 10.9° | 2.0° |
| C4 | C6 | C7 | H6 | 180.0° | 180.0° |
| C4 | C6 | C7 | C8 | 1.1° | 2.5° |
| C4 | C6 | C7 | C9 | 172.6° | 177.8° |
| C6 | C4 | C5 | H5 | 14.7° | 0.4° |
| C3 | O | C8 | C7 | 48.7° | 47.6° |
| C3 | O | C8 | H1 | 71.9° | 72.7° |
| C3 | O | C8 | H2 | 169.2° | 167.8° |
| O | C3 | C2 | H7 | 2.7° | 2.0° |
| C6 | C7 | C8 | O | 26.3° | 31.5° |
| C6 | C7 | C8 | C9 | 174.7° | 179.7° |
| C6 | C7 | C9 | O2 | 4.3° | 0.3° |
| C6 | C7 | C9 | O1 | 173.9° | 179.7° |
| C6 | C7 | C8 | H1 | 94.2° | 88.8° |
| C6 | C7 | C8 | H2 | 146.8° | 151.8° |
| O | C8 | C7 | H1 | 120.5° | 120.3° |
| O | C8 | C7 | H2 | 120.5° | 120.3° |
| O | C8 | C7 | C9 | 159.0° | 148.8° |
| O | C8 | H1 | H2 | 118.3° | 119.4° |
| C8 | C7 | C9 | O2 | 169.7° | 180.0° |
| C8 | C7 | C9 | O1 | 12.1° | 0.0° |
| C7 | C8 | H1 | H2 | 118.4° | 119.4° |
| C8 | C7 | C6 | H6 | 178.9° | 177.6° |
| C7 | C9 | O2 | O1 | 178.1° | 179.9° |
| C9 | C7 | C8 | H1 | 80.5° | 90.9° |
| C9 | C7 | C8 | H2 | 38.5° | 28.5° |
| C7 | C9 | O1 | H3 | 178.0° | 180.0° |
| C9 | C7 | C6 | H6 | 7.4° | 2.1° |
| O2 | C9 | O1 | H3 | 0.0° | 0.0° |
| H4 | C1 | C2 | H7 | 2.0° | 0.1° |
| H4 | C1 | C | H8 | 0.2° | 0.5° |
| H5 | C5 | C | H8 | 2.4° | 0.0° |
