IT4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| BR1 | C5 | sing | 1.89Å | 1.90Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| O2 | C1 | doub | 1.22Å | 1.23Å | |
| C2 | C1 | sing | 1.47Å | 1.50Å | |
| C2 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | O1 | sing | 1.35Å | 1.23Å | |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | O3 | sing | 1.36Å | 1.36Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| O1 | H4 | sing | 0.97Å | 0.95Å | |
| O3 | H5 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 118.6° | 120.3° |
| C4 | C3 | C2 | 120.7° | 119.9° |
| C3 | C4 | H1 | 120.7° | 119.9° |
| C4 | C3 | H3 | 119.6° | 120.1° |
| C4 | C5 | BR1 | 120.6° | 119.9° |
| C4 | C5 | C6 | 122.2° | 120.3° |
| C5 | C4 | H1 | 120.7° | 119.8° |
| C3 | C2 | C1 | 122.4° | 120.1° |
| C3 | C2 | C7 | 118.9° | 119.7° |
| C2 | C3 | H3 | 119.6° | 120.1° |
| BR1 | C5 | C6 | 117.2° | 119.8° |
| C5 | C6 | C7 | 118.7° | 120.1° |
| C5 | C6 | H2 | 120.6° | 120.0° |
| O2 | C1 | C2 | 120.3° | 120.0° |
| O2 | C1 | O1 | 123.8° | 119.9° |
| C1 | C2 | C7 | 118.6° | 120.2° |
| C2 | C1 | O1 | 115.9° | 120.0° |
| C2 | C7 | C6 | 120.9° | 119.7° |
| C2 | C7 | O3 | 121.0° | 120.2° |
| C1 | O1 | H4 | 109.5° | 117.0° |
| C6 | C7 | O3 | 118.0° | 120.1° |
| C7 | C6 | H2 | 120.7° | 119.9° |
| C7 | O3 | H5 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | BR1 | 179.8° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C4 | C3 | C2 | C1 | 177.3° | 180.0° |
| C4 | C3 | C2 | C7 | 0.8° | 0.0° |
| C5 | C4 | C3 | C2 | 0.3° | 0.0° |
| C4 | C5 | BR1 | C6 | 179.5° | 179.9° |
| C4 | C5 | C6 | C7 | 0.8° | 0.1° |
| C4 | C5 | C6 | H2 | 179.2° | 180.0° |
| C5 | C4 | C3 | H3 | 179.7° | 179.9° |
| C3 | C2 | C1 | O2 | 47.3° | 180.0° |
| C3 | C2 | C1 | C7 | 176.5° | 179.9° |
| C3 | C2 | C1 | O1 | 134.4° | 0.0° |
| C3 | C2 | C7 | C6 | 1.9° | 0.1° |
| C3 | C2 | C7 | O3 | 179.5° | 179.9° |
| C2 | C3 | C4 | H1 | 179.7° | 179.7° |
| BR1 | C5 | C6 | C7 | 178.7° | 180.0° |
| BR1 | C5 | C4 | H1 | 0.2° | 0.4° |
| BR1 | C5 | C6 | H2 | 1.3° | 0.0° |
| C5 | C6 | C7 | C2 | 1.9° | 0.1° |
| C5 | C6 | C7 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | O3 | 179.4° | 179.9° |
| C6 | C5 | C4 | H1 | 179.7° | 179.7° |
| O2 | C1 | C2 | O1 | 178.2° | 179.9° |
| O2 | C1 | C2 | C7 | 136.2° | 0.1° |
| O2 | C1 | O1 | H4 | 0.0° | 0.0° |
| C1 | C2 | C7 | C6 | 178.5° | 180.0° |
| C1 | C2 | C7 | O3 | 2.8° | 0.1° |
| C1 | C2 | C3 | H3 | 2.7° | 0.0° |
| C2 | C1 | O1 | H4 | 178.2° | 179.9° |
| C7 | C2 | C1 | O1 | 42.1° | 180.0° |
| C2 | C7 | C6 | O3 | 178.7° | 179.9° |
| C2 | C7 | C6 | H2 | 178.1° | 180.0° |
| C7 | C2 | C3 | H3 | 179.2° | 179.9° |
| C2 | C7 | O3 | H5 | 180.0° | 90.1° |
| C6 | C7 | O3 | H5 | 1.3° | 90.1° |
| O3 | C7 | C6 | H2 | 0.6° | 0.1° |
| H1 | C4 | C3 | H3 | 0.3° | 0.3° |
