A1DO3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| O1 | C2 | sing | 1.43Å | 1.42Å | |
| O2 | C4 | doub | 1.22Å | 1.22Å | |
| C4 | C5 | sing | 1.48Å | 1.49Å | |
| C4 | N1 | sing | 1.35Å | 1.32Å | |
| C5 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | BR1 | sing | 1.89Å | 1.90Å | |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| N1 | C3 | sing | 1.46Å | 1.45Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| O1 | H5 | sing | 0.97Å | 0.95Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C9 | 119.7° | 120.0° |
| C11 | C10 | C5 | 121.7° | 120.0° |
| C10 | C11 | H12 | 109.5° | 109.5° |
| C10 | C11 | H13 | 109.5° | 109.4° |
| C10 | C11 | H14 | 109.5° | 109.5° |
| C9 | C10 | C5 | 118.6° | 119.9° |
| C10 | C9 | C8 | 119.9° | 120.1° |
| C10 | C9 | H11 | 120.0° | 120.0° |
| C10 | C5 | C4 | 121.0° | 120.2° |
| C10 | C5 | C6 | 120.4° | 119.7° |
| C9 | C8 | BR1 | 119.4° | 119.8° |
| C9 | C8 | C7 | 121.7° | 120.3° |
| C8 | C9 | H11 | 120.1° | 120.0° |
| O1 | C2 | C3 | 106.8° | 109.5° |
| O1 | C2 | C1 | 111.4° | 109.5° |
| O1 | C2 | H4 | 109.5° | 109.5° |
| C2 | O1 | H5 | 109.5° | 114.0° |
| O2 | C4 | C5 | 120.7° | 120.0° |
| O2 | C4 | N1 | 122.6° | 120.0° |
| C5 | C4 | N1 | 116.1° | 120.0° |
| C4 | C5 | C6 | 118.6° | 120.2° |
| C4 | N1 | C3 | 121.3° | 120.0° |
| C4 | N1 | H8 | 119.3° | 120.0° |
| C5 | C6 | C7 | 120.2° | 119.9° |
| C5 | C6 | H9 | 119.9° | 120.0° |
| BR1 | C8 | C7 | 118.9° | 119.9° |
| C8 | C7 | C6 | 119.1° | 120.1° |
| C8 | C7 | H10 | 120.4° | 120.0° |
| N1 | C3 | C2 | 110.8° | 109.5° |
| N1 | C3 | H6 | 109.1° | 109.5° |
| N1 | C3 | H7 | 109.1° | 109.4° |
| C3 | N1 | H8 | 119.4° | 120.0° |
| C3 | C2 | C1 | 112.6° | 109.5° |
| C3 | C2 | H4 | 108.2° | 109.5° |
| C2 | C3 | H6 | 109.1° | 109.5° |
| C2 | C3 | H7 | 109.1° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| C1 | C2 | H4 | 108.2° | 109.5° |
| C7 | C6 | H9 | 119.9° | 120.1° |
| C6 | C7 | H10 | 120.5° | 119.9° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H12 | C11 | H13 | 109.4° | 109.4° |
| H12 | C11 | H14 | 109.5° | 109.5° |
| H13 | C11 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C9 | C5 | 178.9° | 179.5° |
| C11 | C10 | C9 | C8 | 179.2° | 180.0° |
| C11 | C10 | C5 | C4 | 0.3° | 0.2° |
| C11 | C10 | C5 | C6 | 180.0° | 180.0° |
| C11 | C10 | C9 | H11 | 0.8° | 0.3° |
| C10 | C11 | H12 | H13 | 120.0° | 120.0° |
| C10 | C11 | H12 | H14 | 120.0° | 120.0° |
| C10 | C11 | H13 | H14 | 120.0° | 120.0° |
| C10 | C9 | C8 | H11 | 180.0° | 179.7° |
| C9 | C10 | C5 | C4 | 179.2° | 179.7° |
| C9 | C10 | C5 | C6 | 1.1° | 0.5° |
| C10 | C9 | C8 | BR1 | 179.7° | 179.7° |
| C10 | C9 | C8 | C7 | 0.1° | 0.3° |
| C9 | C10 | C11 | H12 | 89.5° | 96.9° |
| C9 | C10 | C11 | H13 | 150.6° | 143.1° |
| C9 | C10 | C11 | H14 | 30.5° | 23.1° |
| C5 | C10 | C9 | C8 | 0.3° | 0.5° |
| C10 | C5 | C4 | O2 | 58.9° | 6.0° |
| C10 | C5 | C4 | C6 | 179.7° | 179.8° |
| C10 | C5 | C4 | N1 | 129.6° | 174.1° |
| C10 | C5 | C6 | C7 | 1.5° | 0.3° |
| C10 | C5 | C6 | H9 | 178.5° | 179.8° |
| C5 | C10 | C9 | H11 | 179.7° | 179.8° |
| C5 | C10 | C11 | H12 | 89.4° | 83.6° |
| C5 | C10 | C11 | H13 | 30.5° | 36.4° |
| C5 | C10 | C11 | H14 | 150.6° | 156.4° |
| C9 | C8 | BR1 | C7 | 179.6° | 180.0° |
| C9 | C8 | C7 | C6 | 0.3° | 0.0° |
| C9 | C8 | C7 | H10 | 179.7° | 180.0° |
| O1 | C2 | C3 | N1 | 42.3° | 65.0° |
| O1 | C2 | C3 | C1 | 122.7° | 120.0° |
| O1 | C2 | C3 | H4 | 117.8° | 120.0° |
| O1 | C2 | C1 | H4 | 120.4° | 120.0° |
| O1 | C2 | C1 | H1 | 180.0° | 180.0° |
| O1 | C2 | C1 | H2 | 60.0° | 60.0° |
| O1 | C2 | C1 | H3 | 60.0° | 60.0° |
| O1 | C2 | C3 | H6 | 77.9° | 175.0° |
| O1 | C2 | C3 | H7 | 162.5° | 55.0° |
| O2 | C4 | C5 | N1 | 171.5° | 179.9° |
| O2 | C4 | C5 | C6 | 121.4° | 173.8° |
| O2 | C4 | N1 | C3 | 32.9° | 0.0° |
| O2 | C4 | N1 | H8 | 147.1° | 180.0° |
| C5 | C4 | N1 | C3 | 138.4° | 179.9° |
| C4 | C5 | C6 | C7 | 178.8° | 179.9° |
| C5 | C4 | N1 | H8 | 41.6° | 0.0° |
| C4 | C5 | C6 | H9 | 1.2° | 0.0° |
| N1 | C4 | C5 | C6 | 50.1° | 6.1° |
| C4 | N1 | C3 | H8 | 180.0° | 180.0° |
| C4 | N1 | C3 | C2 | 161.2° | 180.0° |
| C4 | N1 | C3 | H6 | 41.1° | 60.0° |
| C4 | N1 | C3 | H7 | 78.5° | 60.0° |
| C5 | C6 | C7 | C8 | 1.1° | 0.1° |
| C5 | C6 | C7 | H9 | 180.0° | 179.9° |
| C5 | C6 | C7 | H10 | 178.9° | 180.0° |
| BR1 | C8 | C7 | C6 | 179.3° | 180.0° |
| BR1 | C8 | C7 | H10 | 0.7° | 0.0° |
| BR1 | C8 | C9 | H11 | 0.3° | 0.0° |
| C8 | C7 | C6 | H10 | 180.0° | 179.9° |
| C8 | C7 | C6 | H9 | 178.9° | 180.0° |
| C7 | C8 | C9 | H11 | 179.9° | 180.0° |
| N1 | C3 | C2 | H6 | 120.2° | 120.0° |
| N1 | C3 | C2 | H7 | 120.2° | 120.0° |
| N1 | C3 | C2 | C1 | 165.0° | 175.0° |
| N1 | C3 | C2 | H4 | 75.5° | 55.0° |
| N1 | C3 | H6 | H7 | 119.4° | 120.0° |
| C3 | C2 | C1 | H4 | 119.6° | 120.0° |
| C3 | C2 | C1 | H1 | 60.0° | 60.0° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C3 | C2 | O1 | H5 | 180.0° | 60.0° |
| C2 | C3 | H6 | H7 | 119.4° | 120.0° |
| C2 | C3 | N1 | H8 | 18.7° | 0.1° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | O1 | H5 | 56.6° | 60.0° |
| C1 | C2 | C3 | H6 | 44.8° | 55.0° |
| C1 | C2 | C3 | H7 | 74.8° | 65.0° |
| H1 | C1 | H2 | H3 | 120.0° | 119.9° |
| H1 | C1 | C2 | H4 | 59.6° | 60.0° |
| H2 | C1 | C2 | H4 | 60.4° | 60.0° |
| H3 | C1 | C2 | H4 | 179.6° | 180.0° |
| H4 | C2 | O1 | H5 | 63.1° | 180.0° |
| H4 | C2 | C3 | H6 | 164.3° | 65.0° |
| H4 | C2 | C3 | H7 | 44.7° | 175.0° |
| H6 | C3 | N1 | H8 | 138.9° | 119.9° |
| H7 | C3 | N1 | H8 | 101.5° | 120.0° |
| H9 | C6 | C7 | H10 | 1.1° | 0.1° |
| H12 | C11 | H13 | H14 | 120.0° | 120.0° |
