A1B6X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C1 | doub | 1.22Å | 1.25Å | |
| O1 | C1 | sing | 1.35Å | 1.25Å | |
| C1 | C2 | sing | 1.47Å | 1.49Å | |
| C2 | C3 | doub | 1.37Å | 1.35Å | Aromatic |
| C2 | C5 | sing | 1.46Å | 1.44Å | Aromatic |
| C3 | O2 | sing | 1.34Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.50Å | 1.45Å | |
| C5 | C4 | doub | 1.35Å | 1.34Å | Aromatic |
| C6 | C7 | sing | 1.53Å | 1.50Å | |
| O2 | C4 | sing | 1.34Å | 1.37Å | Aromatic |
| C4 | C13 | sing | 1.51Å | 1.48Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C13 | C8 | sing | 1.53Å | 1.55Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C9 | S1 | sing | 1.83Å | 1.85Å | |
| C9 | C10 | sing | 1.54Å | 1.39Å | |
| S1 | C12 | sing | 1.83Å | 1.85Å | |
| C10 | C11 | sing | 1.54Å | 1.47Å | |
| C11 | C12 | sing | 1.55Å | 1.34Å | |
| C11 | BR1 | sing | 1.97Å | 1.87Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| O1 | H4 | sing | 0.97Å | 0.95Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C1 | O1 | 121.4° | 120.0° |
| O3 | C1 | C2 | 118.9° | 120.0° |
| O1 | C1 | C2 | 119.7° | 120.0° |
| C1 | O1 | H4 | 109.5° | 117.0° |
| C1 | C2 | C3 | 126.8° | 127.3° |
| C1 | C2 | C5 | 129.7° | 127.3° |
| C3 | C2 | C5 | 103.4° | 105.3° |
| C2 | C3 | O2 | 112.1° | 108.5° |
| C2 | C3 | H1 | 124.0° | 125.8° |
| C2 | C5 | C6 | 131.9° | 128.6° |
| C2 | C5 | C4 | 109.3° | 106.4° |
| C3 | O2 | C4 | 106.0° | 110.9° |
| O2 | C3 | H1 | 123.9° | 125.8° |
| C6 | C5 | C4 | 118.9° | 125.0° |
| C5 | C6 | C7 | 117.5° | 108.4° |
| C5 | C6 | H2 | 107.5° | 109.7° |
| C5 | C6 | H3 | 107.4° | 109.6° |
| C5 | C4 | O2 | 109.1° | 108.8° |
| C5 | C4 | C13 | 125.6° | 123.6° |
| C6 | C7 | C8 | 108.6° | 109.4° |
| C7 | C6 | H2 | 107.4° | 109.7° |
| C7 | C6 | H3 | 107.5° | 109.7° |
| C6 | C7 | H5 | 109.7° | 109.5° |
| C6 | C7 | H6 | 109.7° | 109.5° |
| O2 | C4 | C13 | 125.2° | 127.6° |
| C4 | C13 | C8 | 107.9° | 108.5° |
| C4 | C13 | H14 | 109.8° | 109.6° |
| C4 | C13 | H15 | 109.9° | 109.6° |
| C7 | C8 | C13 | 106.2° | 109.6° |
| C7 | C8 | C9 | 109.6° | 109.5° |
| C8 | C7 | H5 | 109.7° | 109.5° |
| C8 | C7 | H6 | 109.7° | 109.5° |
| C7 | C8 | H7 | 106.9° | 109.5° |
| C13 | C8 | C9 | 119.4° | 109.4° |
| C13 | C8 | H7 | 106.8° | 109.4° |
| C8 | C13 | H14 | 109.9° | 109.6° |
| C8 | C13 | H15 | 109.9° | 109.7° |
| C8 | C9 | S1 | 121.1° | 110.4° |
| C8 | C9 | C10 | 130.9° | 110.4° |
| C9 | C8 | H7 | 107.2° | 109.5° |
| C8 | C9 | H8 | 91.3° | 110.3° |
| S1 | C9 | C10 | 107.9° | 104.7° |
| C9 | S1 | C12 | 91.0° | 97.5° |
| S1 | C9 | H8 | 91.1° | 110.4° |
| C9 | C10 | C11 | 109.1° | 108.9° |
| C10 | C9 | H8 | 91.4° | 110.5° |
| C9 | C10 | H9 | 109.6° | 109.6° |
| C9 | C10 | H10 | 109.5° | 109.6° |
| S1 | C12 | C11 | 106.5° | 102.2° |
| S1 | C12 | H12 | 110.2° | 110.9° |
| S1 | C12 | H13 | 110.2° | 111.1° |
| C10 | C11 | C12 | 116.2° | 106.9° |
| C10 | C11 | BR1 | 123.4° | 110.0° |
| C11 | C10 | H9 | 109.6° | 109.6° |
| C11 | C10 | H10 | 109.6° | 109.6° |
| C10 | C11 | H11 | 90.2° | 109.9° |
| C12 | C11 | BR1 | 120.3° | 110.0° |
| C12 | C11 | H11 | 90.3° | 110.0° |
| C11 | C12 | H12 | 110.2° | 110.8° |
| C11 | C12 | H13 | 110.2° | 110.8° |
| BR1 | C11 | H11 | 90.1° | 110.0° |
| H2 | C6 | H3 | 109.4° | 109.7° |
| H5 | C7 | H6 | 109.5° | 109.5° |
| H9 | C10 | H10 | 109.5° | 109.4° |
| H12 | C12 | H13 | 109.5° | 110.8° |
| H14 | C13 | H15 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C1 | O1 | C2 | 178.8° | 179.8° |
| O3 | C1 | C2 | C3 | 29.2° | 179.8° |
| O3 | C1 | C2 | C5 | 151.4° | 0.6° |
| O3 | C1 | O1 | H4 | 0.0° | 0.2° |
| O1 | C1 | C2 | C3 | 149.6° | 0.1° |
| O1 | C1 | C2 | C5 | 29.8° | 179.7° |
| C1 | C2 | C3 | C5 | 179.5° | 179.7° |
| C1 | C2 | C3 | O2 | 179.4° | 180.0° |
| C1 | C2 | C5 | C6 | 0.3° | 0.1° |
| C1 | C2 | C5 | C4 | 179.5° | 180.0° |
| C1 | C2 | C3 | H1 | 0.5° | 0.1° |
| C2 | C1 | O1 | H4 | 178.8° | 180.0° |
| C2 | C3 | O2 | H1 | 180.0° | 179.9° |
| C3 | C2 | C5 | C6 | 179.8° | 179.6° |
| C3 | C2 | C5 | C4 | 0.0° | 0.3° |
| C2 | C3 | O2 | C4 | 0.1° | 0.2° |
| C5 | C2 | C3 | O2 | 0.1° | 0.3° |
| C2 | C5 | C6 | C4 | 179.8° | 179.9° |
| C2 | C5 | C6 | C7 | 173.4° | 163.8° |
| C2 | C5 | C4 | O2 | 0.1° | 0.2° |
| C2 | C5 | C4 | C13 | 179.6° | 179.9° |
| C5 | C2 | C3 | H1 | 179.9° | 179.8° |
| C2 | C5 | C6 | H2 | 52.2° | 44.1° |
| C2 | C5 | C6 | H3 | 65.4° | 76.5° |
| C3 | O2 | C4 | C5 | 0.1° | 0.0° |
| C3 | O2 | C4 | C13 | 179.7° | 179.9° |
| C5 | C6 | C7 | H2 | 121.2° | 119.7° |
| C5 | C6 | C7 | H3 | 121.2° | 119.6° |
| C6 | C5 | C4 | O2 | 179.7° | 179.7° |
| C6 | C5 | C4 | C13 | 0.2° | 0.2° |
| C5 | C6 | C7 | C8 | 40.3° | 49.2° |
| C5 | C6 | H2 | H3 | 116.4° | 120.5° |
| C5 | C6 | C7 | H5 | 79.6° | 70.8° |
| C5 | C6 | C7 | H6 | 160.2° | 169.2° |
| C4 | C5 | C6 | C7 | 6.8° | 16.1° |
| C5 | C4 | O2 | C13 | 179.5° | 179.9° |
| C5 | C4 | C13 | C8 | 26.4° | 16.9° |
| C4 | C5 | C6 | H2 | 128.0° | 135.8° |
| C4 | C5 | C6 | H3 | 114.3° | 103.6° |
| C5 | C4 | C13 | H14 | 146.2° | 136.6° |
| C5 | C4 | C13 | H15 | 93.4° | 102.8° |
| C6 | C7 | C8 | H5 | 119.9° | 120.0° |
| C6 | C7 | C8 | H6 | 119.8° | 120.0° |
| C6 | C7 | C8 | C13 | 65.4° | 69.8° |
| C6 | C7 | C8 | C9 | 164.3° | 170.2° |
| C7 | C6 | H2 | H3 | 116.4° | 120.6° |
| C6 | C7 | H5 | H6 | 120.4° | 120.0° |
| C6 | C7 | C8 | H7 | 48.4° | 50.1° |
| O2 | C4 | C13 | C8 | 153.1° | 163.2° |
| C4 | O2 | C3 | H1 | 179.9° | 179.9° |
| O2 | C4 | C13 | H14 | 33.3° | 43.6° |
| O2 | C4 | C13 | H15 | 87.2° | 77.1° |
| C4 | C13 | C8 | C7 | 57.4° | 50.2° |
| C4 | C13 | C8 | H14 | 119.7° | 119.7° |
| C4 | C13 | C8 | H15 | 119.8° | 119.7° |
| C4 | C13 | C8 | C9 | 178.2° | 170.3° |
| C4 | C13 | C8 | H7 | 56.5° | 69.8° |
| C4 | C13 | H14 | H15 | 120.7° | 120.5° |
| C7 | C8 | C13 | C9 | 124.4° | 120.0° |
| C7 | C8 | C13 | H7 | 113.9° | 120.0° |
| C7 | C8 | C9 | H7 | 115.7° | 120.0° |
| C7 | C8 | C9 | S1 | 3.2° | 66.5° |
| C7 | C8 | C9 | C10 | 171.7° | 178.3° |
| C8 | C7 | C6 | H2 | 161.5° | 169.0° |
| C8 | C7 | C6 | H3 | 80.9° | 70.4° |
| C8 | C7 | H5 | H6 | 120.4° | 120.1° |
| C7 | C8 | C9 | H8 | 95.3° | 55.9° |
| C7 | C8 | C13 | H14 | 177.1° | 169.9° |
| C7 | C8 | C13 | H15 | 62.4° | 69.5° |
| C13 | C8 | C9 | H7 | 121.5° | 119.9° |
| C13 | C8 | C9 | S1 | 119.5° | 173.4° |
| C13 | C8 | C9 | C10 | 65.6° | 58.2° |
| C13 | C8 | C7 | H5 | 54.5° | 50.1° |
| C13 | C8 | C7 | H6 | 174.8° | 170.2° |
| C13 | C8 | C9 | H8 | 27.5° | 64.2° |
| C8 | C13 | H14 | H15 | 120.8° | 120.5° |
| C8 | C9 | S1 | C10 | 176.0° | 118.8° |
| C8 | C9 | S1 | H8 | 92.2° | 122.3° |
| C8 | C9 | C10 | H8 | 93.0° | 122.3° |
| C8 | C9 | S1 | C12 | 162.0° | 121.1° |
| C8 | C9 | C10 | C11 | 147.8° | 146.7° |
| C9 | C8 | C7 | H5 | 75.8° | 69.9° |
| C9 | C8 | C7 | H6 | 44.5° | 50.2° |
| C8 | C9 | C10 | H9 | 27.9° | 26.8° |
| C8 | C9 | C10 | H10 | 92.2° | 93.3° |
| C9 | C8 | C13 | H14 | 58.5° | 70.1° |
| C9 | C8 | C13 | H15 | 62.0° | 50.6° |
| S1 | C9 | C10 | H8 | 91.6° | 118.9° |
| S1 | C9 | C10 | C11 | 27.6° | 27.9° |
| C9 | S1 | C12 | C11 | 4.7° | 22.9° |
| S1 | C9 | C8 | H7 | 119.0° | 53.5° |
| S1 | C9 | C10 | H9 | 147.5° | 92.0° |
| S1 | C9 | C10 | H10 | 92.3° | 147.9° |
| C9 | S1 | C12 | H12 | 114.8° | 95.3° |
| C9 | S1 | C12 | H13 | 124.3° | 141.1° |
| C10 | C9 | S1 | C12 | 14.0° | 2.3° |
| C9 | C10 | C11 | H9 | 119.9° | 119.9° |
| C9 | C10 | C11 | H10 | 119.9° | 120.0° |
| C9 | C10 | C11 | C12 | 34.8° | 47.2° |
| C9 | C10 | C11 | BR1 | 144.5° | 166.6° |
| C10 | C9 | C8 | H7 | 56.0° | 61.7° |
| C9 | C10 | H9 | H10 | 120.2° | 120.2° |
| C9 | C10 | C11 | H11 | 125.2° | 72.1° |
| S1 | C12 | C11 | C10 | 22.5° | 42.1° |
| S1 | C12 | C11 | H12 | 119.5° | 118.2° |
| S1 | C12 | C11 | H13 | 119.5° | 118.4° |
| S1 | C12 | C11 | BR1 | 156.9° | 161.5° |
| C12 | S1 | C9 | H8 | 105.9° | 116.7° |
| S1 | C12 | C11 | H11 | 112.8° | 77.2° |
| S1 | C12 | H12 | H13 | 121.3° | 123.8° |
| C10 | C11 | C12 | BR1 | 179.4° | 119.3° |
| C10 | C11 | C12 | H11 | 90.3° | 119.3° |
| C10 | C11 | BR1 | H11 | 90.3° | 121.2° |
| C11 | C10 | C9 | H8 | 119.2° | 91.0° |
| C11 | C10 | H9 | H10 | 120.2° | 120.3° |
| C10 | C11 | C12 | H12 | 97.1° | 76.1° |
| C10 | C11 | C12 | H13 | 142.0° | 160.5° |
| C12 | C11 | BR1 | H11 | 90.4° | 121.3° |
| C12 | C11 | C10 | H9 | 154.7° | 72.6° |
| C12 | C11 | C10 | H10 | 85.1° | 167.2° |
| C11 | C12 | H12 | H13 | 121.4° | 123.4° |
| BR1 | C11 | C10 | H9 | 24.6° | 46.7° |
| BR1 | C11 | C10 | H10 | 95.6° | 73.4° |
| BR1 | C11 | C12 | H12 | 83.5° | 43.3° |
| BR1 | C11 | C12 | H13 | 37.4° | 80.1° |
| H2 | C6 | C7 | H5 | 41.6° | 48.9° |
| H2 | C6 | C7 | H6 | 78.7° | 71.0° |
| H3 | C6 | C7 | H5 | 159.3° | 169.6° |
| H3 | C6 | C7 | H6 | 39.0° | 49.6° |
| H5 | C7 | C8 | H7 | 168.3° | 170.1° |
| H6 | C7 | C8 | H7 | 71.4° | 69.8° |
| H7 | C8 | C9 | H8 | 149.0° | 175.9° |
| H7 | C8 | C13 | H14 | 63.2° | 49.9° |
| H7 | C8 | C13 | H15 | 176.3° | 170.5° |
| H8 | C9 | C10 | H9 | 120.9° | 149.1° |
| H8 | C9 | C10 | H10 | 0.7° | 29.0° |
| H9 | C10 | C11 | H11 | 114.9° | 168.0° |
| H10 | C10 | C11 | H11 | 5.3° | 47.8° |
| H11 | C11 | C12 | H12 | 6.8° | 164.6° |
| H11 | C11 | C12 | H13 | 127.7° | 41.2° |
