HHT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C9 | doub | 1.21Å | 1.36Å | |
| O2 | C9 | sing | 1.34Å | 1.36Å | |
| C9 | C8 | sing | 1.51Å | 1.55Å | |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C7 | C2 | sing | 1.39Å | 1.42Å | Aromatic |
| O1 | C2 | sing | 1.36Å | 1.39Å | |
| O1 | C1 | sing | 1.43Å | 1.43Å | |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | BR1 | sing | 1.89Å | 1.95Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| O2 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C9 | O2 | 128.4° | 120.0° |
| O3 | C9 | C8 | 116.2° | 120.0° |
| O2 | C9 | C8 | 115.2° | 120.0° |
| C9 | O2 | H9 | 109.5° | 117.0° |
| C9 | C8 | C7 | 117.6° | 109.5° |
| C9 | C8 | H3 | 107.4° | 109.4° |
| C9 | C8 | H4 | 107.4° | 109.4° |
| C8 | C7 | C6 | 118.0° | 120.0° |
| C8 | C7 | C2 | 121.0° | 120.0° |
| C7 | C8 | H3 | 107.4° | 109.5° |
| C7 | C8 | H4 | 107.4° | 109.5° |
| C6 | C7 | C2 | 120.9° | 120.0° |
| C7 | C6 | C5 | 119.8° | 120.0° |
| C7 | C6 | H2 | 120.1° | 120.0° |
| C7 | C2 | O1 | 112.9° | 120.0° |
| C7 | C2 | C3 | 118.8° | 119.9° |
| C2 | O1 | C1 | 121.4° | 117.0° |
| O1 | C2 | C3 | 128.2° | 120.1° |
| O1 | C1 | H6 | 109.5° | 109.5° |
| O1 | C1 | H7 | 109.5° | 109.4° |
| O1 | C1 | H8 | 109.5° | 109.5° |
| C6 | C5 | C4 | 118.8° | 120.1° |
| C6 | C5 | H1 | 120.6° | 119.9° |
| C5 | C6 | H2 | 120.1° | 120.0° |
| C2 | C3 | C4 | 119.3° | 119.9° |
| C2 | C3 | H5 | 120.4° | 120.0° |
| C5 | C4 | C3 | 122.1° | 120.1° |
| C5 | C4 | BR1 | 118.9° | 119.9° |
| C4 | C5 | H1 | 120.6° | 120.0° |
| C3 | C4 | BR1 | 118.9° | 120.0° |
| C4 | C3 | H5 | 120.4° | 120.0° |
| H3 | C8 | H4 | 109.5° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.4° |
| H6 | C1 | H8 | 109.4° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C9 | O2 | C8 | 174.2° | 179.9° |
| O3 | C9 | C8 | C7 | 108.5° | 0.0° |
| O3 | C9 | C8 | H3 | 130.4° | 120.1° |
| O3 | C9 | C8 | H4 | 12.7° | 120.0° |
| O3 | C9 | O2 | H9 | 0.0° | 0.1° |
| O2 | C9 | C8 | C7 | 76.6° | 180.0° |
| O2 | C9 | C8 | H3 | 44.5° | 60.0° |
| O2 | C9 | C8 | H4 | 162.2° | 60.0° |
| C9 | C8 | C7 | H3 | 121.2° | 120.0° |
| C9 | C8 | C7 | H4 | 121.2° | 120.0° |
| C9 | C8 | C7 | C6 | 73.1° | 95.0° |
| C9 | C8 | C7 | C2 | 110.1° | 85.0° |
| C9 | C8 | H3 | H4 | 116.3° | 119.9° |
| C8 | C9 | O2 | H9 | 174.2° | 180.0° |
| C8 | C7 | C6 | C2 | 176.8° | 180.0° |
| C8 | C7 | C2 | O1 | 0.2° | 0.1° |
| C8 | C7 | C6 | C5 | 178.3° | 180.0° |
| C8 | C7 | C2 | C3 | 177.2° | 179.8° |
| C8 | C7 | C6 | H2 | 1.7° | 0.1° |
| C7 | C8 | H3 | H4 | 116.3° | 120.0° |
| C6 | C7 | C2 | O1 | 176.9° | 180.0° |
| C7 | C6 | C5 | H2 | 180.0° | 179.9° |
| C6 | C7 | C2 | C3 | 0.5° | 0.2° |
| C7 | C6 | C5 | C4 | 6.6° | 0.0° |
| C7 | C6 | C5 | H1 | 173.4° | 180.0° |
| C6 | C7 | C8 | H3 | 48.1° | 25.0° |
| C6 | C7 | C8 | H4 | 165.8° | 145.0° |
| C7 | C2 | O1 | C3 | 177.2° | 179.8° |
| C7 | C2 | O1 | C1 | 148.2° | 180.0° |
| C2 | C7 | C6 | C5 | 4.9° | 0.1° |
| C7 | C2 | C3 | C4 | 2.0° | 0.5° |
| C2 | C7 | C6 | H2 | 175.1° | 179.9° |
| C2 | C7 | C8 | H3 | 128.7° | 155.0° |
| C2 | C7 | C8 | H4 | 11.0° | 35.0° |
| C7 | C2 | C3 | H5 | 178.0° | 179.8° |
| O1 | C2 | C3 | C4 | 179.0° | 179.7° |
| O1 | C2 | C3 | H5 | 1.0° | 0.0° |
| C2 | O1 | C1 | H6 | 180.0° | 59.9° |
| C2 | O1 | C1 | H7 | 60.0° | 60.1° |
| C2 | O1 | C1 | H8 | 60.0° | 180.0° |
| C1 | O1 | C2 | C3 | 34.6° | 0.2° |
| O1 | C1 | H6 | H7 | 120.0° | 120.0° |
| O1 | C1 | H6 | H8 | 120.0° | 120.0° |
| O1 | C1 | H7 | H8 | 120.0° | 120.0° |
| C6 | C5 | C4 | H1 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 4.1° | 0.3° |
| C6 | C5 | C4 | BR1 | 178.2° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.5° |
| C2 | C3 | C4 | H5 | 180.0° | 179.7° |
| C2 | C3 | C4 | BR1 | 177.5° | 179.8° |
| C5 | C4 | C3 | BR1 | 177.7° | 179.7° |
| C4 | C5 | C6 | H2 | 173.4° | 179.9° |
| C5 | C4 | C3 | H5 | 179.8° | 179.8° |
| C3 | C4 | C5 | H1 | 175.9° | 179.7° |
| BR1 | C4 | C5 | H1 | 1.9° | 0.1° |
| BR1 | C4 | C3 | H5 | 2.5° | 0.1° |
| H1 | C5 | C6 | H2 | 6.6° | 0.1° |
| H6 | C1 | H7 | H8 | 120.0° | 120.0° |
