A1AW7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.49Å | |
| N1 | C2 | sing | 1.47Å | 1.48Å | |
| N1 | C3 | sing | 1.47Å | 1.50Å | |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | O1 | sing | 1.36Å | 1.37Å | |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | BR1 | sing | 1.89Å | 1.91Å | |
| C1 | HC5 | sing | 1.09Å | 1.10Å | |
| C1 | HC7 | sing | 1.09Å | 1.10Å | |
| C1 | HC6 | sing | 1.09Å | 1.10Å | |
| C2 | HC8 | sing | 1.09Å | 1.10Å | |
| C2 | HC9 | sing | 1.09Å | 1.10Å | |
| C2 | HC10 | sing | 1.09Å | 1.10Å | |
| C3 | HC3 | sing | 1.09Å | 1.10Å | |
| C3 | HC2 | sing | 1.09Å | 1.10Å | |
| C5 | HC | sing | 1.08Å | 1.08Å | |
| O1 | HO | sing | 0.97Å | 0.95Å | |
| C7 | HC1 | sing | 1.08Å | 1.08Å | |
| C8 | HC4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 111.3° | 111.0° |
| C1 | N1 | C3 | 112.5° | 111.0° |
| N1 | C1 | HC5 | 109.5° | 109.5° |
| N1 | C1 | HC7 | 109.4° | 109.5° |
| N1 | C1 | HC6 | 109.5° | 109.4° |
| C2 | N1 | C3 | 111.7° | 111.0° |
| N1 | C2 | HC8 | 109.5° | 109.5° |
| N1 | C2 | HC9 | 109.5° | 109.5° |
| N1 | C2 | HC10 | 109.5° | 109.5° |
| N1 | C3 | C4 | 114.8° | 109.5° |
| N1 | C3 | HC3 | 108.2° | 109.5° |
| N1 | C3 | HC2 | 108.1° | 109.5° |
| C3 | C4 | C5 | 124.4° | 120.0° |
| C3 | C4 | C9 | 116.9° | 120.0° |
| C4 | C3 | HC3 | 108.1° | 109.5° |
| C4 | C3 | HC2 | 108.1° | 109.4° |
| C5 | C4 | C9 | 118.7° | 120.0° |
| C4 | C5 | C6 | 120.3° | 120.0° |
| C4 | C5 | HC | 119.8° | 120.0° |
| C4 | C9 | C8 | 121.8° | 120.1° |
| C4 | C9 | BR1 | 118.0° | 120.0° |
| C5 | C6 | O1 | 115.6° | 120.1° |
| C5 | C6 | C7 | 120.0° | 119.9° |
| C6 | C5 | HC | 119.9° | 120.0° |
| O1 | C6 | C7 | 124.4° | 120.1° |
| C6 | O1 | HO | 109.5° | 114.0° |
| C6 | C7 | C8 | 120.6° | 120.0° |
| C6 | C7 | HC1 | 119.7° | 120.0° |
| C7 | C8 | C9 | 118.7° | 120.1° |
| C8 | C7 | HC1 | 119.7° | 120.0° |
| C7 | C8 | HC4 | 120.6° | 120.0° |
| C8 | C9 | BR1 | 120.2° | 120.0° |
| C9 | C8 | HC4 | 120.7° | 120.0° |
| HC5 | C1 | HC7 | 109.5° | 109.5° |
| HC5 | C1 | HC6 | 109.5° | 109.5° |
| HC7 | C1 | HC6 | 109.5° | 109.4° |
| HC8 | C2 | HC9 | 109.5° | 109.4° |
| HC8 | C2 | HC10 | 109.4° | 109.5° |
| HC9 | C2 | HC10 | 109.4° | 109.4° |
| HC3 | C3 | HC2 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | C3 | 126.8° | 124.0° |
| C1 | N1 | C3 | C4 | 65.1° | 170.0° |
| N1 | C1 | HC5 | HC7 | 120.0° | 120.0° |
| N1 | C1 | HC5 | HC6 | 120.0° | 120.0° |
| N1 | C1 | HC7 | HC6 | 120.0° | 119.9° |
| C1 | N1 | C2 | HC8 | 180.0° | 60.1° |
| C1 | N1 | C2 | HC9 | 60.0° | 180.0° |
| C1 | N1 | C2 | HC10 | 60.0° | 60.0° |
| C1 | N1 | C3 | HC3 | 174.1° | 50.0° |
| C1 | N1 | C3 | HC2 | 55.6° | 70.0° |
| C2 | N1 | C3 | C4 | 61.0° | 66.0° |
| C2 | N1 | C1 | HC5 | 180.0° | 56.0° |
| C2 | N1 | C1 | HC7 | 60.0° | 176.1° |
| C2 | N1 | C1 | HC6 | 60.0° | 64.0° |
| N1 | C2 | HC8 | HC9 | 120.0° | 120.0° |
| N1 | C2 | HC8 | HC10 | 120.0° | 120.1° |
| N1 | C2 | HC9 | HC10 | 120.0° | 120.0° |
| C2 | N1 | C3 | HC3 | 59.8° | 173.9° |
| C2 | N1 | C3 | HC2 | 178.2° | 53.9° |
| N1 | C3 | C4 | HC3 | 120.8° | 120.1° |
| N1 | C3 | C4 | HC2 | 120.8° | 120.0° |
| N1 | C3 | C4 | C5 | 78.5° | 105.0° |
| N1 | C3 | C4 | C9 | 103.0° | 75.2° |
| C3 | N1 | C1 | HC5 | 53.7° | 180.0° |
| C3 | N1 | C1 | HC7 | 173.7° | 59.9° |
| C3 | N1 | C1 | HC6 | 66.3° | 60.0° |
| C3 | N1 | C2 | HC8 | 53.2° | 63.9° |
| C3 | N1 | C2 | HC9 | 66.8° | 56.0° |
| C3 | N1 | C2 | HC10 | 173.2° | 176.0° |
| N1 | C3 | HC3 | HC2 | 117.6° | 120.0° |
| C3 | C4 | C5 | C9 | 178.5° | 179.8° |
| C3 | C4 | C5 | C6 | 179.5° | 180.0° |
| C3 | C4 | C9 | C8 | 179.7° | 179.7° |
| C3 | C4 | C9 | BR1 | 0.4° | 0.0° |
| C4 | C3 | HC3 | HC2 | 117.6° | 119.9° |
| C3 | C4 | C5 | HC | 0.5° | 0.1° |
| C4 | C5 | C6 | HC | 180.0° | 179.9° |
| C4 | C5 | C6 | O1 | 179.2° | 180.0° |
| C4 | C5 | C6 | C7 | 1.7° | 0.0° |
| C5 | C4 | C9 | C8 | 1.7° | 0.5° |
| C5 | C4 | C9 | BR1 | 178.2° | 179.7° |
| C5 | C4 | C3 | HC3 | 160.7° | 135.0° |
| C5 | C4 | C3 | HC2 | 42.2° | 15.0° |
| C9 | C4 | C5 | C6 | 2.0° | 0.2° |
| C4 | C9 | C8 | C7 | 1.1° | 0.5° |
| C4 | C9 | C8 | BR1 | 179.9° | 179.8° |
| C9 | C4 | C3 | HC3 | 17.8° | 44.8° |
| C9 | C4 | C3 | HC2 | 136.3° | 164.7° |
| C9 | C4 | C5 | HC | 178.0° | 179.8° |
| C4 | C9 | C8 | HC4 | 178.9° | 179.8° |
| C5 | C6 | O1 | C7 | 179.0° | 180.0° |
| C5 | C6 | C7 | C8 | 1.1° | 0.0° |
| C5 | C6 | O1 | HO | 180.0° | 90.0° |
| C5 | C6 | C7 | HC1 | 178.9° | 180.0° |
| O1 | C6 | C7 | C8 | 179.9° | 180.0° |
| O1 | C6 | C5 | HC | 0.8° | 0.1° |
| O1 | C6 | C7 | HC1 | 0.1° | 0.0° |
| C6 | C7 | C8 | HC1 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.7° | 0.3° |
| C7 | C6 | C5 | HC | 178.3° | 179.9° |
| C7 | C6 | O1 | HO | 1.0° | 90.0° |
| C6 | C7 | C8 | HC4 | 179.2° | 180.0° |
| C7 | C8 | C9 | HC4 | 180.0° | 179.7° |
| C7 | C8 | C9 | BR1 | 178.8° | 179.7° |
| C9 | C8 | C7 | HC1 | 179.2° | 179.8° |
| BR1 | C9 | C8 | HC4 | 1.2° | 0.0° |
| HC5 | C1 | HC7 | HC6 | 120.0° | 120.0° |
| HC8 | C2 | HC9 | HC10 | 119.9° | 120.0° |
| HC1 | C7 | C8 | HC4 | 0.8° | 0.1° |
