IJP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C5 | sing | 1.36Å | 1.37Å | |
| O3 | C8 | sing | 1.43Å | 1.42Å | |
| O3 | C6 | sing | 1.36Å | 1.37Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| O1 | C7 | sing | 1.43Å | 1.43Å | |
| O1 | C4 | sing | 1.36Å | 1.37Å | |
| C4 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C9 | sing | 1.47Å | 1.51Å | |
| C9 | O4 | doub | 1.22Å | 1.25Å | |
| C9 | O5 | sing | 1.35Å | 1.26Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| O2 | H3 | sing | 0.97Å | 0.95Å | |
| O5 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C5 | C6 | 119.0° | 119.9° |
| O2 | C5 | C4 | 121.5° | 119.9° |
| C5 | O2 | H3 | 109.5° | 114.0° |
| C8 | O3 | C6 | 118.0° | 117.0° |
| O3 | C8 | H8 | 109.5° | 109.4° |
| O3 | C8 | H9 | 109.5° | 109.5° |
| O3 | C8 | H7 | 109.5° | 109.5° |
| O3 | C6 | C5 | 113.8° | 120.0° |
| O3 | C6 | C1 | 125.7° | 120.0° |
| C6 | C5 | C4 | 119.6° | 120.2° |
| C5 | C6 | C1 | 120.4° | 120.0° |
| C5 | C4 | O1 | 114.9° | 120.0° |
| C5 | C4 | C3 | 120.3° | 120.1° |
| C6 | C1 | C2 | 119.6° | 119.9° |
| C6 | C1 | H1 | 120.2° | 120.0° |
| C7 | O1 | C4 | 117.8° | 117.0° |
| O1 | C7 | H5 | 109.5° | 109.5° |
| O1 | C7 | H6 | 109.4° | 109.4° |
| O1 | C7 | H4 | 109.5° | 109.4° |
| O1 | C4 | C3 | 124.8° | 119.9° |
| C4 | C3 | C2 | 119.8° | 119.9° |
| C4 | C3 | H2 | 120.1° | 120.0° |
| C1 | C2 | C3 | 120.3° | 119.9° |
| C1 | C2 | C9 | 120.3° | 120.0° |
| C2 | C1 | H1 | 120.2° | 120.0° |
| C3 | C2 | C9 | 119.4° | 120.1° |
| C2 | C3 | H2 | 120.1° | 120.0° |
| C2 | C9 | O4 | 117.8° | 120.1° |
| C2 | C9 | O5 | 117.8° | 120.0° |
| O4 | C9 | O5 | 124.5° | 119.9° |
| C9 | O5 | H10 | 109.5° | 117.0° |
| H5 | C7 | H6 | 109.5° | 109.5° |
| H5 | C7 | H4 | 109.4° | 109.5° |
| H6 | C7 | H4 | 109.5° | 109.4° |
| H8 | C8 | H9 | 109.4° | 109.5° |
| H8 | C8 | H7 | 109.5° | 109.4° |
| H9 | C8 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C5 | C6 | O3 | 0.1° | 0.0° |
| O2 | C5 | C6 | C4 | 179.7° | 180.0° |
| O2 | C5 | C6 | C1 | 179.7° | 180.0° |
| O2 | C5 | C4 | O1 | 0.6° | 0.3° |
| O2 | C5 | C4 | C3 | 180.0° | 180.0° |
| C8 | O3 | C6 | C5 | 176.8° | 180.0° |
| C8 | O3 | C6 | C1 | 2.9° | 0.0° |
| O3 | C8 | H8 | H9 | 120.0° | 120.0° |
| O3 | C8 | H8 | H7 | 120.0° | 119.9° |
| O3 | C8 | H9 | H7 | 120.0° | 120.0° |
| O3 | C6 | C5 | C1 | 179.7° | 180.0° |
| O3 | C6 | C5 | C4 | 179.6° | 180.0° |
| O3 | C6 | C1 | C2 | 179.8° | 180.0° |
| C6 | O3 | C8 | H8 | 180.0° | 60.0° |
| C6 | O3 | C8 | H9 | 60.0° | 60.0° |
| C6 | O3 | C8 | H7 | 60.0° | 180.0° |
| O3 | C6 | C1 | H1 | 0.2° | 0.1° |
| C6 | C5 | C4 | O1 | 179.1° | 179.7° |
| C6 | C5 | C4 | C3 | 0.4° | 0.0° |
| C5 | C6 | C1 | C2 | 0.5° | 0.0° |
| C5 | C6 | C1 | H1 | 179.5° | 179.9° |
| C6 | C5 | O2 | H3 | 180.0° | 90.0° |
| C4 | C5 | C6 | C1 | 0.7° | 0.0° |
| C5 | C4 | O1 | C7 | 173.7° | 179.7° |
| C5 | C4 | O1 | C3 | 179.4° | 179.7° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C5 | C4 | C3 | H2 | 180.0° | 179.9° |
| C4 | C5 | O2 | H3 | 0.3° | 90.0° |
| C6 | C1 | C2 | H1 | 180.0° | 179.9° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C6 | C1 | C2 | C9 | 179.8° | 180.0° |
| C7 | O1 | C4 | C3 | 5.7° | 0.0° |
| O1 | C7 | H5 | H6 | 120.0° | 120.0° |
| O1 | C7 | H5 | H4 | 120.0° | 120.0° |
| O1 | C7 | H6 | H4 | 120.0° | 119.9° |
| O1 | C4 | C3 | C2 | 179.4° | 179.7° |
| C4 | O1 | C7 | H5 | 180.0° | 60.0° |
| C4 | O1 | C7 | H6 | 60.0° | 60.1° |
| C4 | O1 | C7 | H4 | 60.0° | 180.0° |
| O1 | C4 | C3 | H2 | 0.6° | 0.2° |
| C4 | C3 | C2 | C1 | 0.2° | 0.0° |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| C4 | C3 | C2 | C9 | 179.9° | 180.0° |
| C1 | C2 | C3 | C9 | 179.9° | 180.0° |
| C1 | C2 | C9 | O4 | 1.7° | 0.0° |
| C1 | C2 | C9 | O5 | 177.9° | 180.0° |
| C1 | C2 | C3 | H2 | 179.8° | 179.9° |
| C3 | C2 | C9 | O4 | 178.2° | 180.0° |
| C3 | C2 | C9 | O5 | 2.2° | 0.0° |
| C3 | C2 | C1 | H1 | 179.9° | 179.9° |
| C2 | C9 | O4 | O5 | 179.6° | 180.0° |
| C9 | C2 | C1 | H1 | 0.2° | 0.1° |
| C9 | C2 | C3 | H2 | 0.1° | 0.1° |
| C2 | C9 | O5 | H10 | 179.6° | 180.0° |
| O4 | C9 | O5 | H10 | 0.0° | 0.0° |
| H5 | C7 | H6 | H4 | 119.9° | 120.1° |
| H8 | C8 | H9 | H7 | 120.0° | 120.0° |
