IRA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | O1 | sing | 1.36Å | 1.44Å | |
| C1 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | BR1 | sing | 1.89Å | 1.93Å | |
| C5 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| O1 | C6 | sing | 1.43Å | 1.46Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | C9 | sing | 1.51Å | 1.52Å | |
| C8 | O2 | doub | 1.21Å | 1.22Å | |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| C8 | O3 | sing | 1.34Å | 1.34Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| O3 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O1 | 119.8° | 120.0° |
| C2 | C1 | C7 | 118.6° | 119.9° |
| C1 | C2 | C3 | 121.2° | 119.9° |
| C1 | C2 | H1 | 119.4° | 120.0° |
| O1 | C1 | C7 | 121.4° | 120.1° |
| C1 | O1 | C6 | 121.5° | 117.0° |
| C1 | C7 | C5 | 119.7° | 120.0° |
| C1 | C7 | C9 | 119.4° | 120.0° |
| C3 | C2 | H1 | 119.4° | 120.0° |
| C2 | C3 | C4 | 121.0° | 120.1° |
| C2 | C3 | H2 | 119.5° | 120.0° |
| C4 | C3 | H2 | 119.5° | 119.9° |
| C3 | C4 | C5 | 118.3° | 120.1° |
| C3 | C4 | BR1 | 120.7° | 120.0° |
| C5 | C4 | BR1 | 120.8° | 120.0° |
| C4 | C5 | C7 | 121.2° | 120.0° |
| C4 | C5 | H3 | 119.4° | 120.0° |
| C7 | C5 | H3 | 119.4° | 120.0° |
| C5 | C7 | C9 | 120.9° | 120.0° |
| O1 | C6 | H4 | 109.5° | 109.5° |
| O1 | C6 | H5 | 109.5° | 109.5° |
| O1 | C6 | H6 | 109.5° | 109.5° |
| H4 | C6 | H5 | 109.4° | 109.4° |
| H4 | C6 | H6 | 109.5° | 109.5° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| C7 | C9 | C8 | 114.0° | 109.5° |
| C7 | C9 | H7 | 108.0° | 109.4° |
| C7 | C9 | H8 | 108.0° | 109.5° |
| O2 | C8 | C9 | 119.7° | 120.0° |
| O2 | C8 | O3 | 122.6° | 120.0° |
| C9 | C8 | O3 | 117.6° | 120.0° |
| C8 | C9 | H7 | 108.0° | 109.5° |
| C8 | C9 | H8 | 108.0° | 109.5° |
| C8 | O3 | H9 | 109.5° | 117.0° |
| H7 | C9 | H8 | 110.9° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O1 | C7 | 174.6° | 179.7° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C1 | C2 | C3 | H2 | 179.7° | 179.9° |
| C2 | C1 | C7 | C5 | 1.1° | 0.4° |
| C2 | C1 | O1 | C6 | 115.2° | 0.0° |
| C2 | C1 | C7 | C9 | 179.2° | 180.0° |
| O1 | C1 | C2 | C3 | 173.6° | 180.0° |
| O1 | C1 | C2 | H1 | 6.4° | 0.0° |
| O1 | C1 | C7 | C5 | 173.6° | 179.8° |
| C1 | O1 | C6 | H4 | 180.0° | 60.0° |
| C1 | O1 | C6 | H5 | 60.0° | 60.0° |
| C1 | O1 | C6 | H6 | 60.0° | 180.0° |
| O1 | C1 | C7 | C9 | 4.5° | 0.3° |
| C7 | C1 | C2 | C3 | 1.1° | 0.2° |
| C7 | C1 | C2 | H1 | 178.8° | 179.7° |
| C1 | C7 | C5 | C4 | 0.2° | 0.4° |
| C1 | C7 | C5 | C9 | 178.1° | 179.6° |
| C1 | C7 | C5 | H3 | 179.8° | 179.8° |
| C7 | C1 | O1 | C6 | 70.2° | 179.7° |
| C1 | C7 | C9 | C8 | 92.1° | 85.0° |
| C1 | C7 | C9 | H7 | 27.8° | 155.0° |
| C1 | C7 | C9 | H8 | 147.9° | 35.1° |
| C2 | C3 | C4 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.7° | 0.0° |
| C2 | C3 | C4 | BR1 | 175.4° | 180.0° |
| H1 | C2 | C3 | C4 | 179.7° | 180.0° |
| H1 | C2 | C3 | H2 | 0.3° | 0.0° |
| C3 | C4 | C5 | BR1 | 176.0° | 180.0° |
| C3 | C4 | C5 | C7 | 0.7° | 0.2° |
| C3 | C4 | C5 | H3 | 179.3° | 180.0° |
| H2 | C3 | C4 | C5 | 179.4° | 179.9° |
| H2 | C3 | C4 | BR1 | 4.6° | 0.0° |
| C4 | C5 | C7 | H3 | 180.0° | 179.7° |
| C4 | C5 | C7 | C9 | 178.3° | 180.0° |
| BR1 | C4 | C5 | C7 | 175.3° | 179.8° |
| BR1 | C4 | C5 | H3 | 4.7° | 0.0° |
| C5 | C7 | C9 | C8 | 85.9° | 95.4° |
| C5 | C7 | C9 | H7 | 154.1° | 24.6° |
| C5 | C7 | C9 | H8 | 34.1° | 144.5° |
| H3 | C5 | C7 | C9 | 1.7° | 0.3° |
| O1 | C6 | H4 | H5 | 120.0° | 120.0° |
| O1 | C6 | H4 | H6 | 120.0° | 120.0° |
| O1 | C6 | H5 | H6 | 120.0° | 120.0° |
| H4 | C6 | H5 | H6 | 120.0° | 120.0° |
| C7 | C9 | C8 | O2 | 75.0° | 0.0° |
| C7 | C9 | C8 | H7 | 120.0° | 120.0° |
| C7 | C9 | C8 | H8 | 120.0° | 120.1° |
| C7 | C9 | C8 | O3 | 105.4° | 180.0° |
| C7 | C9 | H7 | H8 | 118.2° | 120.0° |
| O2 | C8 | C9 | O3 | 179.7° | 180.0° |
| O2 | C8 | C9 | H7 | 165.1° | 120.0° |
| O2 | C8 | C9 | H8 | 45.0° | 120.1° |
| O2 | C8 | O3 | H9 | 0.0° | 0.0° |
| C8 | C9 | H7 | H8 | 118.2° | 120.0° |
| C9 | C8 | O3 | H9 | 179.7° | 180.0° |
| O3 | C8 | C9 | H7 | 14.6° | 60.0° |
| O3 | C8 | C9 | H8 | 134.7° | 60.0° |
