4HR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | C6 | sing | 1.89Å | 1.90Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.51Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C | O | sing | 1.43Å | 1.42Å | |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| O | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | C6 | C5 | 117.4° | 120.0° |
| BR | C6 | C1 | 120.3° | 120.0° |
| C6 | C5 | C4 | 119.3° | 119.9° |
| C5 | C6 | C1 | 122.3° | 120.0° |
| C6 | C5 | H4 | 120.4° | 120.0° |
| C5 | C4 | C3 | 119.9° | 120.0° |
| C5 | C4 | H3 | 120.0° | 120.0° |
| C4 | C5 | H4 | 120.4° | 120.0° |
| C6 | C1 | C | 122.7° | 120.0° |
| C6 | C1 | C2 | 116.9° | 120.0° |
| C4 | C3 | C2 | 120.1° | 120.0° |
| C4 | C3 | H2 | 119.9° | 120.0° |
| C3 | C4 | H3 | 120.1° | 120.0° |
| C | C1 | C2 | 120.4° | 120.0° |
| C1 | C | O | 111.6° | 109.5° |
| C1 | C | H5 | 108.9° | 109.5° |
| C1 | C | H6 | 108.9° | 109.5° |
| C1 | C2 | C3 | 121.5° | 120.0° |
| C1 | C2 | H1 | 119.3° | 120.0° |
| O | C | H5 | 108.9° | 109.5° |
| O | C | H6 | 108.9° | 109.4° |
| C | O | H7 | 109.5° | 114.0° |
| C3 | C2 | H1 | 119.2° | 120.0° |
| C2 | C3 | H2 | 119.9° | 119.9° |
| H5 | C | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | C6 | C5 | C1 | 179.1° | 179.4° |
| BR | C6 | C5 | C4 | 178.4° | 180.0° |
| BR | C6 | C1 | C | 2.9° | 0.3° |
| BR | C6 | C1 | C2 | 178.3° | 180.0° |
| BR | C6 | C5 | H4 | 1.5° | 0.6° |
| C6 | C5 | C4 | H4 | 180.0° | 179.4° |
| C6 | C5 | C4 | C3 | 0.3° | 0.3° |
| C5 | C6 | C1 | C | 178.0° | 179.7° |
| C5 | C6 | C1 | C2 | 0.8° | 0.6° |
| C6 | C5 | C4 | H3 | 179.7° | 179.7° |
| C4 | C5 | C6 | C1 | 0.7° | 0.6° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.0° | 0.0° |
| C5 | C4 | C3 | H2 | 180.0° | 180.0° |
| C6 | C1 | C | C2 | 178.8° | 179.8° |
| C6 | C1 | C | O | 167.3° | 179.7° |
| C6 | C1 | C2 | C3 | 0.5° | 0.3° |
| C6 | C1 | C2 | H1 | 179.4° | 179.7° |
| C1 | C6 | C5 | H4 | 179.3° | 179.9° |
| C6 | C1 | C | H5 | 72.4° | 60.3° |
| C6 | C1 | C | H6 | 47.0° | 59.8° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | H1 | 179.8° | 180.0° |
| C3 | C4 | C5 | H4 | 179.8° | 179.7° |
| C1 | C | O | H5 | 120.3° | 120.1° |
| C1 | C | O | H6 | 120.3° | 120.0° |
| C | C1 | C2 | C3 | 178.3° | 180.0° |
| C | C1 | C2 | H1 | 1.7° | 0.0° |
| C1 | C | H5 | H6 | 119.0° | 120.0° |
| C1 | C | O | H7 | 180.0° | 180.0° |
| C2 | C1 | C | O | 11.5° | 0.0° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | H2 | 179.9° | 180.0° |
| C2 | C1 | C | H5 | 108.8° | 120.0° |
| C2 | C1 | C | H6 | 131.8° | 120.0° |
| O | C | H5 | H6 | 119.0° | 119.9° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| H1 | C2 | C3 | H2 | 0.1° | 0.0° |
| H2 | C3 | C4 | H3 | 0.0° | 0.0° |
| H3 | C4 | C5 | H4 | 0.2° | 0.3° |
| H5 | C | O | H7 | 59.7° | 60.0° |
| H6 | C | O | H7 | 59.7° | 60.0° |
