7ZS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.22Å | 1.31Å | |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C | C1 | sing | 1.47Å | 1.48Å | |
| C | O1 | sing | 1.35Å | 1.23Å | |
| C1 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | O2 | sing | 1.35Å | 1.36Å | |
| C5 | C7 | sing | 1.47Å | 1.46Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| O1 | H7 | sing | 0.97Å | 0.95Å | |
| O2 | H8 | sing | 0.97Å | 0.95Å | |
| C7 | O3 | doub | 1.21Å | 1.26Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | C1 | 114.1° | 120.0° |
| O | C | O1 | 123.9° | 120.0° |
| C3 | C2 | C1 | 120.4° | 120.3° |
| C2 | C3 | C4 | 120.5° | 120.5° |
| C3 | C2 | H1 | 119.8° | 119.8° |
| C2 | C3 | H2 | 119.7° | 119.8° |
| C2 | C1 | C | 120.3° | 120.1° |
| C2 | C1 | C6 | 119.3° | 119.8° |
| C1 | C2 | H1 | 119.8° | 119.8° |
| C3 | C4 | C5 | 120.8° | 120.2° |
| C4 | C3 | H2 | 119.8° | 119.7° |
| C3 | C4 | H3 | 119.6° | 119.9° |
| C1 | C | O1 | 122.0° | 120.0° |
| C | C1 | C6 | 120.5° | 120.1° |
| C | O1 | H7 | 109.5° | 117.0° |
| C1 | C6 | C5 | 120.1° | 119.5° |
| C1 | C6 | O2 | 118.7° | 120.3° |
| C4 | C5 | C6 | 118.9° | 119.7° |
| C4 | C5 | C7 | 119.2° | 120.1° |
| C5 | C4 | H3 | 119.6° | 119.9° |
| C5 | C6 | O2 | 121.2° | 120.2° |
| C6 | C5 | C7 | 121.7° | 120.2° |
| C6 | O2 | H8 | 109.5° | 114.0° |
| C5 | C7 | H4 | 116.6° | 120.0° |
| C5 | C7 | O3 | 126.7° | 120.0° |
| H4 | C7 | O3 | 116.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C1 | C2 | 0.5° | 180.0° |
| O | C | C1 | O1 | 178.3° | 179.7° |
| O | C | C1 | C6 | 179.8° | 0.2° |
| O | C | O1 | H7 | 0.0° | 0.4° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | C | 179.3° | 180.0° |
| C3 | C2 | C1 | C6 | 0.0° | 0.2° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C2 | C3 | C4 | H3 | 179.5° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C2 | C1 | C | C6 | 179.3° | 179.8° |
| C2 | C1 | C | O1 | 177.9° | 0.3° |
| C2 | C1 | C6 | C5 | 1.0° | 0.5° |
| C2 | C1 | C6 | O2 | 177.5° | 179.7° |
| C1 | C2 | C3 | H2 | 179.8° | 180.0° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.4° | 0.3° |
| C3 | C4 | C5 | C7 | 175.0° | 180.0° |
| C4 | C3 | C2 | H1 | 179.8° | 180.0° |
| C | C1 | C6 | C5 | 179.8° | 179.8° |
| C | C1 | C6 | O2 | 1.8° | 0.0° |
| C | C1 | C2 | H1 | 0.7° | 0.0° |
| C1 | C | O1 | H7 | 178.1° | 179.9° |
| O1 | C | C1 | C6 | 1.4° | 179.9° |
| C1 | C6 | C5 | C4 | 1.7° | 0.5° |
| C1 | C6 | C5 | O2 | 178.4° | 179.8° |
| C1 | C6 | C5 | C7 | 174.7° | 179.8° |
| C6 | C1 | C2 | H1 | 180.0° | 179.8° |
| C1 | C6 | O2 | H8 | 179.5° | 90.0° |
| C4 | C5 | C6 | C7 | 176.3° | 179.7° |
| C4 | C5 | C6 | O2 | 176.8° | 179.7° |
| C5 | C4 | C3 | H2 | 179.5° | 179.9° |
| C4 | C5 | C7 | H4 | 10.0° | 0.1° |
| C4 | C5 | C7 | O3 | 170.0° | 180.0° |
| C6 | C5 | C4 | H3 | 178.6° | 179.8° |
| C6 | C5 | C7 | H4 | 166.3° | 179.8° |
| C5 | C6 | O2 | H8 | 1.1° | 89.8° |
| C6 | C5 | C7 | O3 | 13.7° | 0.3° |
| O2 | C6 | C5 | C7 | 6.9° | 0.0° |
| C7 | C5 | C4 | H3 | 5.0° | 0.1° |
| C5 | C7 | H4 | O3 | 180.0° | 180.0° |
| H1 | C2 | C3 | H2 | 0.2° | 0.0° |
| H2 | C3 | C4 | H3 | 0.5° | 0.0° |
