A1B6H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | O3 | sing | 1.43Å | 1.42Å | |
| CL1 | C13 | sing | 1.74Å | 1.78Å | |
| O3 | C11 | sing | 1.36Å | 1.36Å | |
| C11 | C13 | doub | 1.39Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.48Å | |
| C16 | C8 | sing | 1.53Å | 1.52Å | |
| C16 | C4 | sing | 1.51Å | 1.51Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C4 | O2 | sing | 1.34Å | 1.36Å | Aromatic |
| C4 | C5 | doub | 1.35Å | 1.47Å | Aromatic |
| C7 | C6 | sing | 1.53Å | 1.56Å | |
| O2 | C3 | sing | 1.34Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.50Å | 1.54Å | |
| C5 | C2 | sing | 1.46Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.37Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.47Å | 1.50Å | |
| C1 | O4 | doub | 1.22Å | 1.24Å | |
| C1 | O1 | sing | 1.35Å | 1.24Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| O1 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | O3 | C11 | 119.9° | 117.0° |
| O3 | C12 | H8 | 109.5° | 109.5° |
| O3 | C12 | H9 | 109.5° | 109.5° |
| O3 | C12 | H10 | 109.5° | 109.4° |
| CL1 | C13 | C11 | 117.5° | 120.0° |
| CL1 | C13 | C14 | 121.7° | 120.0° |
| O3 | C11 | C13 | 119.7° | 120.1° |
| O3 | C11 | C10 | 120.1° | 120.1° |
| C13 | C11 | C10 | 120.2° | 119.9° |
| C11 | C13 | C14 | 120.8° | 119.9° |
| C11 | C10 | C9 | 119.4° | 120.0° |
| C11 | C10 | H7 | 120.3° | 120.0° |
| C13 | C14 | C15 | 119.3° | 120.0° |
| C13 | C14 | H11 | 120.4° | 120.0° |
| C10 | C9 | C15 | 121.0° | 120.1° |
| C10 | C9 | C8 | 117.7° | 120.0° |
| C9 | C10 | H7 | 120.3° | 120.0° |
| C14 | C15 | C9 | 119.3° | 120.1° |
| C15 | C14 | H11 | 120.3° | 120.0° |
| C14 | C15 | H12 | 120.4° | 119.9° |
| C15 | C9 | C8 | 121.3° | 120.0° |
| C9 | C15 | H12 | 120.3° | 119.9° |
| C9 | C8 | C16 | 112.8° | 109.4° |
| C9 | C8 | C7 | 111.2° | 109.5° |
| C9 | C8 | H2 | 108.6° | 109.4° |
| C8 | C16 | C4 | 101.9° | 108.5° |
| C16 | C8 | C7 | 107.8° | 109.6° |
| C16 | C8 | H2 | 108.2° | 109.5° |
| C8 | C16 | H13 | 111.3° | 109.7° |
| C8 | C16 | H14 | 111.3° | 109.6° |
| C16 | C4 | O2 | 129.4° | 127.6° |
| C16 | C4 | C5 | 125.1° | 123.6° |
| C4 | C16 | H13 | 111.3° | 109.6° |
| C4 | C16 | H14 | 111.3° | 109.7° |
| C8 | C7 | C6 | 104.7° | 109.4° |
| C7 | C8 | H2 | 108.2° | 109.4° |
| C8 | C7 | H5 | 110.7° | 109.5° |
| C8 | C7 | H6 | 110.6° | 109.4° |
| O2 | C4 | C5 | 105.5° | 108.8° |
| C4 | O2 | C3 | 109.4° | 111.0° |
| C4 | C5 | C6 | 121.8° | 125.0° |
| C4 | C5 | C2 | 108.7° | 106.4° |
| C7 | C6 | C5 | 102.6° | 108.3° |
| C7 | C6 | H3 | 111.2° | 109.7° |
| C7 | C6 | H4 | 111.2° | 109.7° |
| C6 | C7 | H5 | 110.7° | 109.5° |
| C6 | C7 | H6 | 110.7° | 109.5° |
| O2 | C3 | C2 | 110.4° | 108.4° |
| O2 | C3 | H1 | 124.8° | 125.8° |
| C6 | C5 | C2 | 129.5° | 128.5° |
| C5 | C6 | H3 | 111.2° | 109.7° |
| C5 | C6 | H4 | 111.1° | 109.7° |
| C5 | C2 | C3 | 106.0° | 105.4° |
| C5 | C2 | C1 | 127.1° | 127.4° |
| C3 | C2 | C1 | 126.9° | 127.3° |
| C2 | C3 | H1 | 124.7° | 125.8° |
| C2 | C1 | O4 | 122.6° | 120.0° |
| C2 | C1 | O1 | 118.0° | 120.1° |
| O4 | C1 | O1 | 119.4° | 120.0° |
| C1 | O1 | H15 | 109.5° | 117.0° |
| H3 | C6 | H4 | 109.4° | 109.7° |
| H5 | C7 | H6 | 109.5° | 109.5° |
| H8 | C12 | H9 | 109.5° | 109.5° |
| H8 | C12 | H10 | 109.5° | 109.5° |
| H9 | C12 | H10 | 109.5° | 109.4° |
| H13 | C16 | H14 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | O3 | C11 | C13 | 157.1° | 180.0° |
| C12 | O3 | C11 | C10 | 23.6° | 0.1° |
| O3 | C12 | H8 | H9 | 120.0° | 120.0° |
| O3 | C12 | H8 | H10 | 120.0° | 120.0° |
| O3 | C12 | H9 | H10 | 120.0° | 120.0° |
| CL1 | C13 | C11 | O3 | 0.0° | 0.1° |
| CL1 | C13 | C11 | C14 | 180.0° | 179.9° |
| CL1 | C13 | C11 | C10 | 179.3° | 180.0° |
| CL1 | C13 | C14 | C15 | 179.6° | 180.0° |
| CL1 | C13 | C14 | H11 | 0.4° | 0.0° |
| O3 | C11 | C13 | C10 | 179.3° | 179.9° |
| O3 | C11 | C13 | C14 | 180.0° | 180.0° |
| O3 | C11 | C10 | C9 | 179.4° | 180.0° |
| O3 | C11 | C10 | H7 | 0.5° | 0.1° |
| C11 | O3 | C12 | H8 | 180.0° | 60.0° |
| C11 | O3 | C12 | H9 | 60.0° | 180.0° |
| C11 | O3 | C12 | H10 | 60.0° | 60.0° |
| C13 | C11 | C10 | C9 | 1.3° | 0.1° |
| C11 | C13 | C14 | C15 | 0.4° | 0.0° |
| C13 | C11 | C10 | H7 | 178.7° | 180.0° |
| C11 | C13 | C14 | H11 | 179.6° | 179.9° |
| C10 | C11 | C13 | C14 | 0.7° | 0.1° |
| C11 | C10 | C9 | H7 | 180.0° | 179.9° |
| C11 | C10 | C9 | C15 | 1.5° | 0.1° |
| C11 | C10 | C9 | C8 | 178.8° | 179.7° |
| C13 | C14 | C15 | H11 | 180.0° | 180.0° |
| C13 | C14 | C15 | C9 | 0.6° | 0.0° |
| C13 | C14 | C15 | H12 | 179.5° | 179.7° |
| C10 | C9 | C15 | C14 | 1.1° | 0.0° |
| C10 | C9 | C15 | C8 | 177.2° | 179.8° |
| C10 | C9 | C8 | C16 | 43.9° | 119.6° |
| C10 | C9 | C8 | C7 | 165.1° | 120.2° |
| C10 | C9 | C8 | H2 | 76.0° | 0.3° |
| C10 | C9 | C15 | H12 | 178.9° | 179.7° |
| C14 | C15 | C9 | H12 | 180.0° | 179.7° |
| C14 | C15 | C9 | C8 | 178.3° | 179.8° |
| C15 | C9 | C8 | C16 | 138.8° | 60.1° |
| C15 | C9 | C8 | C7 | 17.6° | 60.0° |
| C15 | C9 | C8 | H2 | 101.3° | 179.9° |
| C15 | C9 | C10 | H7 | 178.5° | 180.0° |
| C9 | C15 | C14 | H11 | 179.4° | 180.0° |
| C9 | C8 | C16 | C7 | 123.1° | 120.1° |
| C9 | C8 | C16 | H2 | 120.2° | 119.9° |
| C9 | C8 | C16 | C4 | 177.0° | 170.2° |
| C9 | C8 | C7 | H2 | 119.2° | 119.9° |
| C9 | C8 | C7 | C6 | 147.1° | 170.1° |
| C9 | C8 | C7 | H5 | 27.8° | 50.1° |
| C9 | C8 | C7 | H6 | 93.7° | 69.9° |
| C8 | C9 | C10 | H7 | 1.3° | 0.2° |
| C8 | C9 | C15 | H12 | 1.7° | 0.0° |
| C9 | C8 | C16 | H13 | 64.2° | 70.1° |
| C9 | C8 | C16 | H14 | 58.2° | 50.5° |
| C8 | C16 | C4 | H13 | 118.8° | 119.7° |
| C8 | C16 | C4 | H14 | 118.8° | 119.6° |
| C16 | C8 | C7 | H2 | 116.7° | 120.1° |
| C8 | C16 | C4 | O2 | 161.5° | 163.0° |
| C8 | C16 | C4 | C5 | 18.2° | 16.8° |
| C16 | C8 | C7 | C6 | 88.9° | 69.9° |
| C16 | C8 | C7 | H5 | 151.9° | 170.1° |
| C16 | C8 | C7 | H6 | 30.4° | 50.1° |
| C8 | C16 | H13 | H14 | 123.5° | 120.5° |
| C4 | C16 | C8 | C7 | 59.9° | 50.2° |
| C16 | C4 | O2 | C5 | 179.7° | 179.8° |
| C16 | C4 | O2 | C3 | 179.8° | 179.9° |
| C16 | C4 | C5 | C6 | 0.3° | 0.2° |
| C16 | C4 | C5 | C2 | 179.9° | 179.7° |
| C4 | C16 | C8 | H2 | 56.8° | 69.9° |
| C4 | C16 | H13 | H14 | 123.5° | 120.6° |
| C8 | C7 | C6 | H5 | 119.2° | 120.0° |
| C8 | C7 | C6 | H6 | 119.2° | 119.9° |
| C8 | C7 | C6 | C5 | 59.1° | 49.3° |
| C8 | C7 | C6 | H3 | 59.8° | 168.9° |
| C8 | C7 | C6 | H4 | 178.0° | 70.5° |
| C8 | C7 | H5 | H6 | 122.2° | 120.0° |
| C7 | C8 | C16 | H13 | 58.9° | 169.9° |
| C7 | C8 | C16 | H14 | 178.7° | 69.5° |
| O2 | C4 | C5 | C6 | 180.0° | 180.0° |
| O2 | C4 | C5 | C2 | 0.1° | 0.2° |
| C4 | O2 | C3 | C2 | 0.0° | 0.2° |
| C4 | O2 | C3 | H1 | 180.0° | 179.9° |
| O2 | C4 | C16 | H13 | 79.8° | 43.2° |
| O2 | C4 | C16 | H14 | 42.7° | 77.4° |
| C4 | C5 | C6 | C7 | 20.1° | 16.2° |
| C5 | C4 | O2 | C3 | 0.1° | 0.0° |
| C4 | C5 | C6 | C2 | 179.8° | 179.8° |
| C4 | C5 | C2 | C3 | 0.1° | 0.3° |
| C4 | C5 | C2 | C1 | 179.9° | 180.0° |
| C4 | C5 | C6 | H3 | 98.9° | 135.8° |
| C4 | C5 | C6 | H4 | 139.0° | 103.6° |
| C5 | C4 | C16 | H13 | 100.6° | 136.6° |
| C5 | C4 | C16 | H14 | 137.0° | 102.8° |
| C7 | C6 | C5 | H3 | 118.9° | 119.7° |
| C7 | C6 | C5 | H4 | 118.9° | 119.7° |
| C7 | C6 | C5 | C2 | 159.7° | 164.0° |
| C6 | C7 | C8 | H2 | 27.9° | 50.2° |
| C7 | C6 | H3 | H4 | 123.2° | 120.6° |
| C6 | C7 | H5 | H6 | 122.2° | 120.1° |
| O2 | C3 | C2 | C5 | 0.1° | 0.3° |
| O2 | C3 | C2 | H1 | 180.0° | 179.9° |
| O2 | C3 | C2 | C1 | 179.9° | 180.0° |
| C6 | C5 | C2 | C3 | 180.0° | 179.9° |
| C6 | C5 | C2 | C1 | 0.1° | 0.1° |
| C5 | C6 | H3 | H4 | 123.1° | 120.5° |
| C5 | C6 | C7 | H5 | 178.4° | 169.2° |
| C5 | C6 | C7 | H6 | 60.1° | 70.7° |
| C5 | C2 | C3 | C1 | 180.0° | 179.7° |
| C5 | C2 | C1 | O4 | 19.6° | 0.3° |
| C5 | C2 | C1 | O1 | 161.1° | 180.0° |
| C5 | C2 | C3 | H1 | 179.9° | 179.8° |
| C2 | C5 | C6 | H3 | 81.3° | 44.3° |
| C2 | C5 | C6 | H4 | 40.8° | 76.2° |
| C3 | C2 | C1 | O4 | 160.4° | 179.9° |
| C3 | C2 | C1 | O1 | 18.9° | 0.3° |
| C2 | C1 | O4 | O1 | 179.2° | 179.8° |
| C1 | C2 | C3 | H1 | 0.0° | 0.1° |
| C2 | C1 | O1 | H15 | 179.3° | 179.7° |
| O4 | C1 | O1 | H15 | 0.0° | 0.1° |
| H2 | C8 | C7 | H5 | 91.4° | 69.8° |
| H2 | C8 | C7 | H6 | 147.1° | 170.2° |
| H2 | C8 | C16 | H13 | 175.6° | 49.9° |
| H2 | C8 | C16 | H14 | 61.9° | 170.5° |
| H3 | C6 | C7 | H5 | 59.4° | 71.1° |
| H3 | C6 | C7 | H6 | 179.0° | 49.0° |
| H4 | C6 | C7 | H5 | 62.7° | 49.5° |
| H4 | C6 | C7 | H6 | 58.8° | 169.6° |
| H8 | C12 | H9 | H10 | 120.0° | 120.0° |
| H11 | C14 | C15 | H12 | 0.5° | 0.2° |
