VUI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | C6 | sing | 1.89Å | 1.91Å | |
| C6 | C7 | doub | 1.38Å | 1.34Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.35Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.34Å | Aromatic |
| O3 | N | doub | 1.22Å | 1.18Å | |
| C8 | N | sing | 1.48Å | 1.42Å | |
| C8 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.36Å | Aromatic |
| N | O2 | doub | 1.22Å | 1.20Å | |
| C3 | O1 | sing | 1.36Å | 1.36Å | |
| C2 | O1 | sing | 1.43Å | 1.42Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| O | C1 | sing | 1.43Å | 1.40Å | |
| O | C | sing | 1.43Å | 1.40Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | C6 | C7 | 119.0° | 119.9° |
| BR | C6 | C5 | 117.8° | 119.9° |
| C7 | C6 | C5 | 123.2° | 120.1° |
| C6 | C7 | C8 | 114.1° | 120.0° |
| C6 | C7 | H1 | 123.0° | 120.0° |
| C6 | C5 | C4 | 123.3° | 120.0° |
| C6 | C5 | H4 | 118.4° | 120.0° |
| C7 | C8 | N | 116.8° | 120.1° |
| C7 | C8 | C3 | 123.5° | 119.9° |
| C8 | C7 | H1 | 122.9° | 119.9° |
| C5 | C4 | C3 | 116.5° | 120.0° |
| C4 | C5 | H4 | 118.4° | 120.0° |
| C5 | C4 | H5 | 121.7° | 120.0° |
| O3 | N | C8 | 115.9° | 120.0° |
| O3 | N | O2 | 125.2° | 120.0° |
| N | C8 | C3 | 119.3° | 120.0° |
| C8 | N | O2 | 118.9° | 120.0° |
| C8 | C3 | C4 | 119.3° | 119.9° |
| C8 | C3 | O1 | 121.8° | 120.0° |
| C4 | C3 | O1 | 118.8° | 120.1° |
| C3 | C4 | H5 | 121.8° | 120.0° |
| C3 | O1 | C2 | 113.3° | 117.0° |
| O1 | C2 | C1 | 103.2° | 109.5° |
| O1 | C2 | H6 | 111.0° | 109.4° |
| O1 | C2 | H7 | 111.0° | 109.5° |
| C2 | C1 | O | 101.0° | 109.4° |
| C2 | C1 | H2 | 111.6° | 109.5° |
| C2 | C1 | H3 | 111.5° | 109.5° |
| C1 | C2 | H6 | 111.0° | 109.5° |
| C1 | C2 | H7 | 111.0° | 109.5° |
| C1 | O | C | 113.5° | 114.0° |
| O | C1 | H2 | 111.5° | 109.4° |
| O | C1 | H3 | 111.6° | 109.5° |
| O | C | H8 | 109.5° | 109.5° |
| O | C | H9 | 109.5° | 109.5° |
| O | C | H10 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H6 | C2 | H7 | 109.5° | 109.5° |
| H8 | C | H9 | 109.5° | 109.4° |
| H8 | C | H10 | 109.5° | 109.4° |
| H9 | C | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | C6 | C7 | C5 | 176.8° | 179.9° |
| BR | C6 | C7 | C8 | 176.0° | 180.0° |
| BR | C6 | C5 | C4 | 173.7° | 179.4° |
| BR | C6 | C7 | H1 | 4.0° | 0.2° |
| BR | C6 | C5 | H4 | 6.3° | 0.3° |
| C6 | C7 | C8 | H1 | 180.0° | 179.8° |
| C7 | C6 | C5 | C4 | 3.2° | 0.6° |
| C6 | C7 | C8 | N | 169.6° | 179.8° |
| C6 | C7 | C8 | C3 | 2.6° | 0.3° |
| C7 | C6 | C5 | H4 | 176.8° | 179.7° |
| C5 | C6 | C7 | C8 | 0.8° | 0.0° |
| C6 | C5 | C4 | H4 | 180.0° | 179.1° |
| C6 | C5 | C4 | C3 | 1.8° | 0.9° |
| C5 | C6 | C7 | H1 | 179.2° | 179.7° |
| C6 | C5 | C4 | H5 | 178.2° | 179.1° |
| C7 | C8 | N | O3 | 149.2° | 0.0° |
| C7 | C8 | N | C3 | 172.5° | 180.0° |
| C7 | C8 | C3 | C4 | 3.9° | 0.0° |
| C7 | C8 | N | O2 | 29.6° | 180.0° |
| C7 | C8 | C3 | O1 | 173.4° | 179.9° |
| C5 | C4 | C3 | C8 | 1.6° | 0.6° |
| C5 | C4 | C3 | H5 | 180.0° | 180.0° |
| C5 | C4 | C3 | O1 | 175.9° | 179.4° |
| O3 | N | C8 | O2 | 178.8° | 180.0° |
| O3 | N | C8 | C3 | 23.3° | 179.9° |
| N | C8 | C3 | C4 | 168.1° | 180.0° |
| N | C8 | C3 | O1 | 14.6° | 0.1° |
| N | C8 | C7 | H1 | 10.4° | 0.0° |
| C8 | C3 | C4 | O1 | 177.4° | 179.9° |
| C3 | C8 | N | O2 | 157.9° | 0.1° |
| C8 | C3 | O1 | C2 | 157.0° | 180.0° |
| C3 | C8 | C7 | H1 | 177.4° | 180.0° |
| C8 | C3 | C4 | H5 | 178.4° | 179.5° |
| C4 | C3 | O1 | C2 | 25.7° | 0.1° |
| C3 | C4 | C5 | H4 | 178.2° | 180.0° |
| C3 | O1 | C2 | C1 | 136.4° | 179.9° |
| O1 | C3 | C4 | H5 | 4.2° | 0.6° |
| C3 | O1 | C2 | H6 | 17.4° | 60.0° |
| C3 | O1 | C2 | H7 | 104.6° | 60.0° |
| O1 | C2 | C1 | H6 | 119.0° | 120.0° |
| O1 | C2 | C1 | H7 | 119.0° | 120.0° |
| O1 | C2 | C1 | O | 179.0° | 65.0° |
| O1 | C2 | C1 | H2 | 60.4° | 175.0° |
| O1 | C2 | C1 | H3 | 62.4° | 55.0° |
| O1 | C2 | H6 | H7 | 122.9° | 120.0° |
| C2 | C1 | O | H2 | 118.6° | 120.0° |
| C2 | C1 | O | H3 | 118.6° | 120.0° |
| C2 | C1 | O | C | 177.0° | 180.0° |
| C2 | C1 | H2 | H3 | 123.9° | 120.1° |
| C1 | C2 | H6 | H7 | 122.9° | 120.0° |
| O | C1 | H2 | H3 | 124.0° | 120.0° |
| O | C1 | C2 | H6 | 62.1° | 55.0° |
| O | C1 | C2 | H7 | 59.9° | 175.0° |
| C1 | O | C | H8 | 180.0° | 180.0° |
| C1 | O | C | H9 | 60.0° | 60.0° |
| C1 | O | C | H10 | 60.0° | 60.0° |
| C | O | C1 | H2 | 58.4° | 60.0° |
| C | O | C1 | H3 | 64.4° | 60.0° |
| O | C | H8 | H9 | 120.0° | 120.0° |
| O | C | H8 | H10 | 120.0° | 120.0° |
| O | C | H9 | H10 | 120.0° | 120.0° |
| H2 | C1 | C2 | H6 | 179.4° | 65.0° |
| H2 | C1 | C2 | H7 | 58.6° | 55.1° |
| H3 | C1 | C2 | H6 | 56.6° | 175.0° |
| H3 | C1 | C2 | H7 | 178.6° | 65.0° |
| H4 | C5 | C4 | H5 | 1.8° | 0.0° |
| H8 | C | H9 | H10 | 120.0° | 119.9° |
