UUJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | C4 | sing | 1.89Å | 1.91Å | |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.36Å | Aromatic |
| C3 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.43Å | 1.41Å | |
| C1 | C | doub | 1.40Å | 1.41Å | Aromatic |
| C2 | N | trip | 1.14Å | 1.16Å | |
| C6 | C | sing | 1.39Å | 1.37Å | Aromatic |
| C | O | sing | 1.36Å | 1.31Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| O | H3 | sing | 0.97Å | 0.95Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | C4 | C3 | 119.3° | 119.9° |
| BR | C4 | C5 | 117.0° | 119.9° |
| C3 | C4 | C5 | 123.5° | 120.2° |
| C4 | C3 | C1 | 118.1° | 119.9° |
| C4 | C3 | H4 | 120.9° | 120.0° |
| C4 | C5 | C6 | 118.6° | 120.4° |
| C4 | C5 | H1 | 120.7° | 119.8° |
| C3 | C1 | C2 | 117.1° | 120.2° |
| C3 | C1 | C | 119.0° | 119.6° |
| C1 | C3 | H4 | 121.0° | 120.0° |
| C5 | C6 | C | 120.1° | 120.1° |
| C6 | C5 | H1 | 120.7° | 119.8° |
| C5 | C6 | H2 | 119.9° | 119.9° |
| C2 | C1 | C | 123.8° | 120.2° |
| C1 | C2 | N | 176.4° | 180.0° |
| C1 | C | C6 | 120.4° | 119.8° |
| C1 | C | O | 119.2° | 120.2° |
| C6 | C | O | 120.3° | 120.1° |
| C | C6 | H2 | 120.0° | 120.0° |
| C | O | H3 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | C4 | C3 | C5 | 176.2° | 179.7° |
| BR | C4 | C3 | C1 | 173.2° | 179.7° |
| BR | C4 | C5 | C6 | 173.1° | 179.7° |
| BR | C4 | C5 | H1 | 6.9° | 0.4° |
| BR | C4 | C3 | H4 | 6.8° | 0.3° |
| C4 | C3 | C1 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 3.1° | 0.0° |
| C4 | C3 | C1 | C2 | 176.5° | 180.0° |
| C4 | C3 | C1 | C | 0.2° | 0.0° |
| C3 | C4 | C5 | H1 | 176.9° | 180.0° |
| C5 | C4 | C3 | C1 | 3.0° | 0.0° |
| C4 | C5 | C6 | H1 | 180.0° | 179.9° |
| C4 | C5 | C6 | C | 0.1° | 0.0° |
| C4 | C5 | C6 | H2 | 179.9° | 179.9° |
| C5 | C4 | C3 | H4 | 177.1° | 180.0° |
| C3 | C1 | C2 | C | 176.5° | 180.0° |
| C3 | C1 | C2 | N | 18.6° | 85.0° |
| C3 | C1 | C | C6 | 3.1° | 0.0° |
| C3 | C1 | C | O | 177.2° | 180.0° |
| C5 | C6 | C | C1 | 2.9° | 0.0° |
| C5 | C6 | C | H2 | 180.0° | 179.9° |
| C5 | C6 | C | O | 177.4° | 180.0° |
| C2 | C1 | C | C6 | 173.3° | 180.0° |
| C2 | C1 | C | O | 6.4° | 0.0° |
| C2 | C1 | C3 | H4 | 3.6° | 0.0° |
| C | C1 | C2 | N | 157.9° | 95.0° |
| C1 | C | C6 | O | 179.7° | 179.9° |
| C1 | C | C6 | H2 | 177.0° | 180.0° |
| C1 | C | O | H3 | 180.0° | 89.9° |
| C | C1 | C3 | H4 | 179.8° | 180.0° |
| C | C6 | C5 | H1 | 179.9° | 179.9° |
| C6 | C | O | H3 | 0.3° | 90.0° |
| O | C | C6 | H2 | 2.7° | 0.1° |
| H1 | C5 | C6 | H2 | 0.1° | 0.0° |
