A1AXQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.47Å | |
| C2 | N1 | doub | 1.30Å | 1.28Å | Aromatic |
| C2 | O1 | sing | 1.34Å | 1.36Å | Aromatic |
| N1 | N2 | sing | 1.29Å | 1.41Å | Aromatic |
| N2 | C3 | doub | 1.31Å | 1.29Å | Aromatic |
| C3 | O1 | sing | 1.35Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.48Å | 1.46Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | BR1 | sing | 1.89Å | 1.90Å | |
| C8 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N1 | 129.3° | 126.2° |
| C1 | C2 | O1 | 118.1° | 126.1° |
| C2 | C1 | H12 | 109.5° | 109.4° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H13 | 109.5° | 109.4° |
| N1 | C2 | O1 | 112.5° | 107.7° |
| C2 | N1 | N2 | 106.4° | 109.5° |
| C2 | O1 | C3 | 102.7° | 106.3° |
| N1 | N2 | C3 | 106.1° | 109.2° |
| N2 | C3 | O1 | 112.3° | 107.2° |
| N2 | C3 | C4 | 128.9° | 126.4° |
| O1 | C3 | C4 | 118.8° | 126.4° |
| C3 | C4 | C5 | 121.0° | 120.1° |
| C3 | C4 | C9 | 120.0° | 120.1° |
| C5 | C4 | C9 | 119.0° | 119.7° |
| C4 | C5 | C6 | 120.0° | 119.9° |
| C4 | C5 | H5 | 120.0° | 120.1° |
| C4 | C9 | C8 | 119.9° | 119.9° |
| C4 | C9 | H9 | 120.0° | 120.1° |
| C5 | C6 | C7 | 121.0° | 120.2° |
| C5 | C6 | H6 | 119.5° | 120.0° |
| C6 | C5 | H5 | 120.0° | 120.0° |
| C6 | C7 | C8 | 118.3° | 120.3° |
| C7 | C6 | H6 | 119.5° | 119.9° |
| C6 | C7 | H7 | 120.8° | 119.9° |
| C7 | C8 | BR1 | 119.5° | 120.0° |
| C7 | C8 | C9 | 121.8° | 120.0° |
| C8 | C7 | H7 | 120.9° | 119.8° |
| BR1 | C8 | C9 | 118.7° | 120.0° |
| C8 | C9 | H9 | 120.0° | 120.0° |
| H12 | C1 | H11 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H11 | C1 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N1 | O1 | 180.0° | 179.7° |
| C1 | C2 | N1 | N2 | 180.0° | 179.7° |
| C1 | C2 | O1 | C3 | 180.0° | 179.8° |
| C2 | C1 | H12 | H11 | 120.0° | 120.0° |
| C2 | C1 | H12 | H13 | 120.0° | 119.9° |
| C2 | C1 | H11 | H13 | 120.0° | 120.0° |
| C2 | N1 | N2 | C3 | 0.0° | 0.0° |
| N1 | C2 | O1 | C3 | 0.0° | 0.0° |
| N1 | C2 | C1 | H12 | 0.0° | 90.0° |
| N1 | C2 | C1 | H11 | 120.0° | 150.0° |
| N1 | C2 | C1 | H13 | 120.0° | 29.9° |
| O1 | C2 | N1 | N2 | 0.0° | 0.0° |
| C2 | O1 | C3 | N2 | 0.0° | 0.0° |
| C2 | O1 | C3 | C4 | 179.9° | 180.0° |
| O1 | C2 | C1 | H12 | 180.0° | 90.3° |
| O1 | C2 | C1 | H11 | 60.0° | 29.7° |
| O1 | C2 | C1 | H13 | 60.0° | 149.7° |
| N1 | N2 | C3 | O1 | 0.0° | 0.0° |
| N1 | N2 | C3 | C4 | 179.8° | 179.9° |
| N2 | C3 | O1 | C4 | 179.9° | 179.9° |
| N2 | C3 | C4 | C5 | 12.9° | 0.1° |
| N2 | C3 | C4 | C9 | 166.9° | 179.6° |
| O1 | C3 | C4 | C5 | 167.2° | 180.0° |
| O1 | C3 | C4 | C9 | 13.0° | 0.3° |
| C3 | C4 | C5 | C9 | 179.8° | 179.7° |
| C3 | C4 | C5 | C6 | 179.9° | 179.7° |
| C3 | C4 | C9 | C8 | 179.9° | 179.8° |
| C3 | C4 | C9 | H9 | 0.0° | 0.3° |
| C3 | C4 | C5 | H5 | 0.1° | 0.3° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.0° |
| C5 | C4 | C9 | C8 | 0.2° | 0.0° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C5 | C4 | C9 | H9 | 179.8° | 180.0° |
| C9 | C4 | C5 | C6 | 0.1° | 0.0° |
| C4 | C9 | C8 | C7 | 0.1° | 0.1° |
| C4 | C9 | C8 | BR1 | 179.9° | 180.0° |
| C4 | C9 | C8 | H9 | 180.0° | 180.0° |
| C9 | C4 | C5 | H5 | 179.9° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.2° | 0.0° |
| C5 | C6 | C7 | H7 | 179.8° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | BR1 | 179.8° | 180.0° |
| C6 | C7 | C8 | C9 | 0.1° | 0.1° |
| C7 | C6 | C5 | H5 | 179.9° | 180.0° |
| C7 | C8 | BR1 | C9 | 179.9° | 179.9° |
| C8 | C7 | C6 | H6 | 179.8° | 179.9° |
| C7 | C8 | C9 | H9 | 179.9° | 179.9° |
| BR1 | C8 | C9 | H9 | 0.0° | 0.0° |
| BR1 | C8 | C7 | H7 | 0.2° | 0.1° |
| C9 | C8 | C7 | H7 | 179.9° | 180.0° |
| H6 | C6 | C7 | H7 | 0.2° | 0.0° |
| H6 | C6 | C5 | H5 | 0.1° | 0.0° |
| H12 | C1 | H11 | H13 | 120.0° | 120.0° |
