8IB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C8 | doub | 1.22Å | 1.29Å | |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C3 | sing | 1.48Å | 1.54Å | |
| C8 | O5 | sing | 1.35Å | 1.27Å | |
| C3 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| O2 | C7 | doub | 1.21Å | 1.23Å | |
| C6 | C7 | sing | 1.48Å | 1.50Å | |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | O1 | sing | 1.35Å | 1.23Å | |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | O3 | sing | 1.36Å | 1.36Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| O1 | H5 | sing | 0.97Å | 0.95Å | |
| O3 | H4 | sing | 0.97Å | 0.95Å | |
| O5 | H6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C8 | C3 | 119.1° | 120.0° |
| O4 | C8 | O5 | 124.3° | 120.0° |
| C1 | C2 | C3 | 121.1° | 120.1° |
| C2 | C1 | C6 | 120.5° | 120.1° |
| C2 | C1 | H1 | 119.7° | 120.0° |
| C1 | C2 | H2 | 119.5° | 120.0° |
| C2 | C3 | C8 | 121.5° | 120.1° |
| C2 | C3 | C4 | 118.0° | 119.9° |
| C3 | C2 | H2 | 119.5° | 119.9° |
| C1 | C6 | C7 | 121.5° | 120.0° |
| C1 | C6 | C5 | 119.1° | 120.1° |
| C6 | C1 | H1 | 119.7° | 119.9° |
| C3 | C8 | O5 | 116.6° | 120.0° |
| C8 | C3 | C4 | 120.5° | 120.0° |
| C8 | O5 | H6 | 109.5° | 117.0° |
| C3 | C4 | C5 | 120.7° | 119.8° |
| C3 | C4 | O3 | 122.4° | 120.1° |
| O2 | C7 | C6 | 118.0° | 120.0° |
| O2 | C7 | O1 | 124.1° | 120.0° |
| C7 | C6 | C5 | 119.4° | 119.9° |
| C6 | C7 | O1 | 117.9° | 120.0° |
| C6 | C5 | C4 | 120.5° | 119.9° |
| C6 | C5 | H3 | 119.7° | 120.0° |
| C7 | O1 | H5 | 109.5° | 117.0° |
| C5 | C4 | O3 | 116.9° | 120.1° |
| C4 | C5 | H3 | 119.7° | 120.1° |
| C4 | O3 | H4 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C8 | C3 | C2 | 3.5° | 180.0° |
| O4 | C8 | C3 | O5 | 177.2° | 179.9° |
| O4 | C8 | C3 | C4 | 178.8° | 0.1° |
| O4 | C8 | O5 | H6 | 0.0° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | C8 | 178.4° | 180.0° |
| C1 | C2 | C3 | C4 | 0.6° | 0.1° |
| C2 | C1 | C6 | C7 | 179.9° | 179.7° |
| C2 | C1 | C6 | C5 | 1.8° | 0.0° |
| C3 | C2 | C1 | C6 | 1.2° | 0.0° |
| C2 | C3 | C8 | C4 | 177.7° | 180.0° |
| C2 | C3 | C8 | O5 | 173.7° | 0.1° |
| C2 | C3 | C4 | C5 | 0.8° | 0.0° |
| C2 | C3 | C4 | O3 | 179.5° | 180.0° |
| C3 | C2 | C1 | H1 | 178.8° | 179.7° |
| C1 | C6 | C7 | O2 | 6.3° | 180.0° |
| C1 | C6 | C7 | C5 | 178.3° | 179.7° |
| C1 | C6 | C7 | O1 | 172.3° | 0.0° |
| C1 | C6 | C5 | C4 | 1.9° | 0.0° |
| C6 | C1 | C2 | H2 | 178.9° | 180.0° |
| C1 | C6 | C5 | H3 | 178.1° | 180.0° |
| C8 | C3 | C4 | C5 | 178.6° | 180.0° |
| C8 | C3 | C4 | O3 | 1.7° | 0.0° |
| C8 | C3 | C2 | H2 | 1.6° | 0.1° |
| C3 | C8 | O5 | H6 | 177.1° | 179.9° |
| O5 | C8 | C3 | C4 | 4.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.5° | 0.0° |
| C3 | C4 | C5 | O3 | 179.7° | 180.0° |
| C4 | C3 | C2 | H2 | 179.4° | 180.0° |
| C3 | C4 | C5 | H3 | 178.5° | 180.0° |
| C3 | C4 | O3 | H4 | 180.0° | 90.0° |
| O2 | C7 | C6 | O1 | 178.6° | 179.9° |
| O2 | C7 | C6 | C5 | 175.3° | 0.2° |
| O2 | C7 | O1 | H5 | 0.0° | 0.1° |
| C7 | C6 | C5 | C4 | 179.7° | 179.8° |
| C7 | C6 | C1 | H1 | 0.1° | 0.0° |
| C7 | C6 | C5 | H3 | 0.3° | 0.3° |
| C6 | C7 | O1 | H5 | 178.5° | 180.0° |
| C5 | C6 | C7 | O1 | 6.0° | 179.7° |
| C6 | C5 | C4 | H3 | 180.0° | 179.9° |
| C6 | C5 | C4 | O3 | 178.8° | 180.0° |
| C5 | C6 | C1 | H1 | 178.2° | 179.7° |
| C5 | C4 | O3 | H4 | 0.3° | 90.0° |
| O3 | C4 | C5 | H3 | 1.2° | 0.1° |
| H1 | C1 | C2 | H2 | 1.2° | 0.4° |
