A1B6O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| O4 | C11 | sing | 1.36Å | 1.37Å | |
| O4 | C12 | sing | 1.43Å | 1.43Å | |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | 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 | O3 | sing | 1.34Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.35Å | 1.47Å | Aromatic |
| O3 | C3 | sing | 1.34Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.53Å | 1.57Å | |
| C5 | C6 | sing | 1.50Å | 1.53Å | |
| C5 | C2 | sing | 1.46Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.37Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.47Å | 1.50Å | |
| C1 | O1 | doub | 1.22Å | 1.24Å | |
| C1 | O2 | sing | 1.35Å | 1.25Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | H3 | sing | 0.97Å | 0.95Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C11 | 119.7° | 119.9° |
| C13 | C14 | C15 | 120.1° | 120.1° |
| C14 | C13 | H12 | 120.1° | 120.1° |
| C13 | C14 | H13 | 119.9° | 119.9° |
| C13 | C11 | O4 | 120.0° | 120.1° |
| C13 | C11 | C10 | 120.2° | 119.9° |
| C11 | C13 | H12 | 120.1° | 120.0° |
| C11 | O4 | C12 | 120.2° | 116.9° |
| O4 | C11 | C10 | 119.8° | 120.0° |
| O4 | C12 | H9 | 109.5° | 109.5° |
| O4 | C12 | H10 | 109.5° | 109.5° |
| O4 | C12 | H11 | 109.5° | 109.5° |
| C14 | C15 | C9 | 120.0° | 120.1° |
| C15 | C14 | H13 | 120.0° | 120.0° |
| C14 | C15 | H14 | 120.0° | 120.0° |
| C11 | C10 | C9 | 120.0° | 119.9° |
| C11 | C10 | H8 | 120.0° | 120.0° |
| C15 | C9 | C10 | 119.9° | 120.1° |
| C15 | C9 | C8 | 120.4° | 119.9° |
| C9 | C15 | H14 | 120.0° | 120.0° |
| C10 | C9 | C8 | 119.6° | 120.0° |
| C9 | C10 | H8 | 120.0° | 120.0° |
| C9 | C8 | C16 | 111.4° | 109.5° |
| C9 | C8 | C7 | 107.9° | 109.5° |
| C9 | C8 | H7 | 110.4° | 109.4° |
| C8 | C16 | C4 | 105.9° | 108.5° |
| C16 | C8 | C7 | 107.5° | 109.5° |
| C16 | C8 | H7 | 109.8° | 109.5° |
| C8 | C16 | H15 | 110.3° | 109.6° |
| C8 | C16 | H16 | 110.3° | 109.6° |
| C16 | C4 | O3 | 129.1° | 127.6° |
| C16 | C4 | C5 | 125.5° | 123.6° |
| C4 | C16 | H15 | 110.3° | 109.7° |
| C4 | C16 | H16 | 110.3° | 109.7° |
| C8 | C7 | C6 | 112.0° | 109.4° |
| C8 | C7 | H5 | 108.8° | 109.4° |
| C8 | C7 | H6 | 108.8° | 109.6° |
| C7 | C8 | H7 | 109.8° | 109.4° |
| O3 | C4 | C5 | 105.4° | 108.8° |
| C4 | O3 | C3 | 109.4° | 110.9° |
| C4 | C5 | C6 | 121.8° | 124.9° |
| C4 | C5 | C2 | 108.5° | 106.5° |
| O3 | C3 | C2 | 110.2° | 108.4° |
| O3 | C3 | H4 | 124.9° | 125.8° |
| C7 | C6 | C5 | 104.0° | 108.4° |
| C7 | C6 | H1 | 110.8° | 109.7° |
| C7 | C6 | H2 | 110.8° | 109.8° |
| C6 | C7 | H5 | 108.8° | 109.5° |
| C6 | C7 | H6 | 108.9° | 109.5° |
| C6 | C5 | C2 | 129.7° | 128.6° |
| C5 | C6 | H1 | 110.8° | 109.6° |
| C5 | C6 | H2 | 110.8° | 109.7° |
| C5 | C2 | C3 | 106.4° | 105.4° |
| C5 | C2 | C1 | 126.4° | 127.3° |
| C3 | C2 | C1 | 127.2° | 127.3° |
| C2 | C3 | H4 | 124.9° | 125.8° |
| C2 | C1 | O1 | 122.1° | 120.0° |
| C2 | C1 | O2 | 117.9° | 120.0° |
| O1 | C1 | O2 | 120.1° | 120.0° |
| C1 | O2 | H3 | 109.5° | 117.0° |
| H1 | C6 | H2 | 109.5° | 109.7° |
| H5 | C7 | H6 | 109.5° | 109.5° |
| H9 | C12 | H10 | 109.5° | 109.5° |
| H9 | C12 | H11 | 109.5° | 109.4° |
| H10 | C12 | H11 | 109.4° | 109.5° |
| H15 | C16 | H16 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C11 | H12 | 180.0° | 179.7° |
| C14 | C13 | C11 | O4 | 180.0° | 180.0° |
| C13 | C14 | C15 | H13 | 180.0° | 179.7° |
| C14 | C13 | C11 | C10 | 0.0° | 0.0° |
| C13 | C14 | C15 | C9 | 0.3° | 0.6° |
| C13 | C14 | C15 | H14 | 179.7° | 180.0° |
| C13 | C11 | O4 | C10 | 180.0° | 180.0° |
| C13 | C11 | O4 | C12 | 129.6° | 0.0° |
| C11 | C13 | C14 | C15 | 0.0° | 0.3° |
| C13 | C11 | C10 | C9 | 0.3° | 0.0° |
| C13 | C11 | C10 | H8 | 179.7° | 180.0° |
| C11 | C13 | C14 | H13 | 180.0° | 180.0° |
| O4 | C11 | C10 | C9 | 179.7° | 180.0° |
| O4 | C11 | C10 | H8 | 0.3° | 0.0° |
| C11 | O4 | C12 | H9 | 180.0° | 180.0° |
| C11 | O4 | C12 | H10 | 60.0° | 60.0° |
| C11 | O4 | C12 | H11 | 60.0° | 60.0° |
| O4 | C11 | C13 | H12 | 0.1° | 0.3° |
| C12 | O4 | C11 | C10 | 50.4° | 180.0° |
| O4 | C12 | H9 | H10 | 120.0° | 120.0° |
| O4 | C12 | H9 | H11 | 120.0° | 120.0° |
| O4 | C12 | H10 | H11 | 120.0° | 120.0° |
| C14 | C15 | C9 | H14 | 180.0° | 179.5° |
| C14 | C15 | C9 | C10 | 0.5° | 0.6° |
| C14 | C15 | C9 | C8 | 179.5° | 179.8° |
| C15 | C14 | C13 | H12 | 180.0° | 180.0° |
| C11 | C10 | C9 | C15 | 0.6° | 0.3° |
| C11 | C10 | C9 | H8 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 179.5° | 180.0° |
| C10 | C11 | C13 | H12 | 179.9° | 179.7° |
| C15 | C9 | C10 | C8 | 179.0° | 179.7° |
| C15 | C9 | C8 | C16 | 114.0° | 59.8° |
| C15 | C9 | C8 | C7 | 128.3° | 60.3° |
| C15 | C9 | C8 | H7 | 8.3° | 179.8° |
| C15 | C9 | C10 | H8 | 179.4° | 179.7° |
| C9 | C15 | C14 | H13 | 179.8° | 179.7° |
| C10 | C9 | C8 | C16 | 67.1° | 119.9° |
| C10 | C9 | C8 | C7 | 50.7° | 120.0° |
| C10 | C9 | C8 | H7 | 170.7° | 0.1° |
| C10 | C9 | C15 | H14 | 179.5° | 180.0° |
| C9 | C8 | C16 | C7 | 118.0° | 120.0° |
| C9 | C8 | C16 | H7 | 122.6° | 120.0° |
| C9 | C8 | C16 | C4 | 172.1° | 170.4° |
| C9 | C8 | C7 | H7 | 120.3° | 119.9° |
| C9 | C8 | C7 | C6 | 160.6° | 170.1° |
| C9 | C8 | C7 | H5 | 40.2° | 69.9° |
| C9 | C8 | C7 | H6 | 79.0° | 50.1° |
| C8 | C9 | C10 | H8 | 0.5° | 0.1° |
| C8 | C9 | C15 | H14 | 0.5° | 0.3° |
| C9 | C8 | C16 | H15 | 52.6° | 69.9° |
| C9 | C8 | C16 | H16 | 68.5° | 50.7° |
| C8 | C16 | C4 | H15 | 119.4° | 119.7° |
| C8 | C16 | C4 | H16 | 119.5° | 119.7° |
| C16 | C8 | C7 | H7 | 119.4° | 120.0° |
| C8 | C16 | C4 | O3 | 160.6° | 163.0° |
| C8 | C16 | C4 | C5 | 18.6° | 17.2° |
| C16 | C8 | C7 | C6 | 79.1° | 69.8° |
| C16 | C8 | C7 | H5 | 160.5° | 50.2° |
| C16 | C8 | C7 | H6 | 41.2° | 170.2° |
| C8 | C16 | H15 | H16 | 121.6° | 120.5° |
| C4 | C16 | C8 | C7 | 54.0° | 50.3° |
| C16 | C4 | O3 | C5 | 179.3° | 179.8° |
| C16 | C4 | O3 | C3 | 179.5° | 179.8° |
| C16 | C4 | C5 | C6 | 1.0° | 0.1° |
| C16 | C4 | C5 | C2 | 179.6° | 179.9° |
| C4 | C16 | C8 | H7 | 65.4° | 69.6° |
| C4 | C16 | H15 | H16 | 121.6° | 120.5° |
| C8 | C7 | C6 | H5 | 120.4° | 119.9° |
| C8 | C7 | C6 | H6 | 120.4° | 120.1° |
| C8 | C7 | C6 | C5 | 53.4° | 49.2° |
| C8 | C7 | C6 | H1 | 65.8° | 168.8° |
| C8 | C7 | C6 | H2 | 172.5° | 70.6° |
| C8 | C7 | H5 | H6 | 118.8° | 120.1° |
| C7 | C8 | C16 | H15 | 65.4° | 170.0° |
| C7 | C8 | C16 | H16 | 173.5° | 69.4° |
| O3 | C4 | C5 | C6 | 179.7° | 179.9° |
| O3 | C4 | C5 | C2 | 0.3° | 0.1° |
| C4 | O3 | C3 | C2 | 0.0° | 0.5° |
| C4 | O3 | C3 | H4 | 180.0° | 179.7° |
| O3 | C4 | C16 | H15 | 80.0° | 43.3° |
| O3 | C4 | C16 | H16 | 41.2° | 77.3° |
| C5 | C4 | O3 | C3 | 0.2° | 0.4° |
| C4 | C5 | C6 | C7 | 14.9° | 16.2° |
| C4 | C5 | C6 | C2 | 179.3° | 180.0° |
| C4 | C5 | C2 | C3 | 0.3° | 0.3° |
| C4 | C5 | C2 | C1 | 179.9° | 179.9° |
| C4 | C5 | C6 | H1 | 104.2° | 135.8° |
| C4 | C5 | C6 | H2 | 134.1° | 103.7° |
| C5 | C4 | C16 | H15 | 100.8° | 136.9° |
| C5 | C4 | C16 | H16 | 138.0° | 102.5° |
| O3 | C3 | C2 | C5 | 0.2° | 0.5° |
| O3 | C3 | C2 | H4 | 180.0° | 179.8° |
| O3 | C3 | C2 | C1 | 180.0° | 179.8° |
| C7 | C6 | C5 | H1 | 119.1° | 119.7° |
| C7 | C6 | C5 | H2 | 119.1° | 119.8° |
| C7 | C6 | C5 | C2 | 164.3° | 163.8° |
| C7 | C6 | H1 | H2 | 122.5° | 120.6° |
| C6 | C7 | H5 | H6 | 118.9° | 120.0° |
| C6 | C7 | C8 | H7 | 40.2° | 50.2° |
| C6 | C5 | C2 | C3 | 179.6° | 179.8° |
| C6 | C5 | C2 | C1 | 0.6° | 0.1° |
| C5 | C6 | H1 | H2 | 122.6° | 120.5° |
| C5 | C6 | C7 | H5 | 173.7° | 70.7° |
| C5 | C6 | C7 | H6 | 67.0° | 169.3° |
| C5 | C2 | C3 | C1 | 179.8° | 179.7° |
| C5 | C2 | C1 | O1 | 0.2° | 0.1° |
| C5 | C2 | C1 | O2 | 179.8° | 180.0° |
| C2 | C5 | C6 | H1 | 76.6° | 44.2° |
| C2 | C5 | C6 | H2 | 45.2° | 76.4° |
| C5 | C2 | C3 | H4 | 179.8° | 179.8° |
| C3 | C2 | C1 | O1 | 180.0° | 179.7° |
| C3 | C2 | C1 | O2 | 0.0° | 0.4° |
| C2 | C1 | O1 | O2 | 180.0° | 179.9° |
| C2 | C1 | O2 | H3 | 180.0° | 179.9° |
| C1 | C2 | C3 | H4 | 0.0° | 0.1° |
| O1 | C1 | O2 | H3 | 0.0° | 0.0° |
| H1 | C6 | C7 | H5 | 54.6° | 48.9° |
| H1 | C6 | C7 | H6 | 173.8° | 71.1° |
| H2 | C6 | C7 | H5 | 67.1° | 169.5° |
| H2 | C6 | C7 | H6 | 52.1° | 49.5° |
| H5 | C7 | C8 | H7 | 80.1° | 170.2° |
| H6 | C7 | C8 | H7 | 160.6° | 69.8° |
| H7 | C8 | C16 | H15 | 175.2° | 50.1° |
| H7 | C8 | C16 | H16 | 54.1° | 170.6° |
| H9 | C12 | H10 | H11 | 120.0° | 120.0° |
| H12 | C13 | C14 | H13 | 0.0° | 0.3° |
| H13 | C14 | C15 | H14 | 0.2° | 0.2° |
