A1B6V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | 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 | 1.36Å | Aromatic |
| C2 | C5 | sing | 1.46Å | 1.44Å | Aromatic |
| C3 | O2 | sing | 1.34Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.50Å | 1.46Å | |
| C5 | C4 | doub | 1.34Å | 1.33Å | Aromatic |
| C6 | C7 | sing | 1.53Å | 1.50Å | |
| O2 | C4 | sing | 1.34Å | 1.37Å | Aromatic |
| C4 | C16 | sing | 1.51Å | 1.49Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C16 | C8 | sing | 1.53Å | 1.55Å | |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| CL1 | C10 | sing | 1.74Å | 1.73Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | O3 | sing | 1.43Å | 1.42Å | |
| C11 | O3 | sing | 1.36Å | 1.36Å | |
| C11 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| O1 | H11 | sing | 0.97Å | 0.95Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C1 | O1 | 121.2° | 120.0° |
| O4 | C1 | C2 | 118.9° | 120.0° |
| O1 | C1 | C2 | 119.9° | 120.0° |
| C1 | O1 | H11 | 109.5° | 117.0° |
| C1 | C2 | C3 | 127.1° | 127.4° |
| C1 | C2 | C5 | 129.6° | 127.4° |
| C3 | C2 | C5 | 103.3° | 105.3° |
| C2 | C3 | O2 | 112.0° | 108.5° |
| C2 | C3 | H4 | 124.0° | 125.7° |
| C2 | C5 | C6 | 132.2° | 128.5° |
| C2 | C5 | C4 | 109.6° | 106.5° |
| C3 | O2 | C4 | 106.1° | 110.9° |
| O2 | C3 | H4 | 124.0° | 125.8° |
| C6 | C5 | C4 | 118.2° | 125.0° |
| C5 | C6 | C7 | 119.0° | 108.3° |
| C5 | C6 | H9 | 107.1° | 109.7° |
| C5 | C6 | H10 | 107.0° | 109.7° |
| C5 | C4 | O2 | 109.0° | 108.8° |
| C5 | C4 | C16 | 125.3° | 123.6° |
| C6 | C7 | C8 | 106.5° | 109.3° |
| C7 | C6 | H9 | 107.0° | 109.7° |
| C7 | C6 | H10 | 107.0° | 109.7° |
| C6 | C7 | H12 | 110.2° | 109.5° |
| C6 | C7 | H13 | 110.2° | 109.5° |
| O2 | C4 | C16 | 125.6° | 127.6° |
| C4 | C16 | C8 | 109.8° | 108.4° |
| C4 | C16 | H7 | 109.4° | 109.6° |
| C4 | C16 | H8 | 109.4° | 109.8° |
| C7 | C8 | C16 | 108.7° | 109.6° |
| C7 | C8 | C9 | 111.7° | 109.4° |
| C8 | C7 | H12 | 110.2° | 109.5° |
| C8 | C7 | H13 | 110.2° | 109.5° |
| C7 | C8 | H14 | 105.9° | 109.5° |
| C16 | C8 | C9 | 118.1° | 109.4° |
| C8 | C16 | H7 | 109.4° | 109.7° |
| C8 | C16 | H8 | 109.4° | 109.6° |
| C16 | C8 | H14 | 105.6° | 109.5° |
| C8 | C9 | C10 | 125.4° | 120.0° |
| C8 | C9 | C15 | 117.2° | 120.0° |
| C9 | C8 | H14 | 105.9° | 109.4° |
| CL1 | C10 | C9 | 121.1° | 120.0° |
| CL1 | C10 | C11 | 117.5° | 120.0° |
| C10 | C9 | C15 | 117.4° | 120.0° |
| C9 | C10 | C11 | 121.3° | 119.9° |
| C9 | C15 | C14 | 121.4° | 120.1° |
| C9 | C15 | H15 | 119.3° | 120.0° |
| C10 | C11 | O3 | 115.7° | 120.0° |
| C10 | C11 | C13 | 120.1° | 119.9° |
| C15 | C14 | C13 | 120.2° | 120.1° |
| C15 | C14 | H6 | 119.9° | 120.0° |
| C14 | C15 | H15 | 119.3° | 119.9° |
| C12 | O3 | C11 | 117.1° | 116.9° |
| O3 | C12 | H1 | 109.5° | 109.5° |
| O3 | C12 | H2 | 109.5° | 109.4° |
| O3 | C12 | H3 | 109.5° | 109.5° |
| O3 | C11 | C13 | 124.1° | 120.1° |
| C11 | C13 | C14 | 119.6° | 120.0° |
| C11 | C13 | H5 | 120.2° | 120.0° |
| C14 | C13 | H5 | 120.2° | 120.0° |
| C13 | C14 | H6 | 119.9° | 120.0° |
| H1 | C12 | H2 | 109.5° | 109.5° |
| H1 | C12 | H3 | 109.4° | 109.5° |
| H2 | C12 | H3 | 109.5° | 109.5° |
| H7 | C16 | H8 | 109.4° | 109.7° |
| H9 | C6 | H10 | 109.5° | 109.7° |
| H12 | C7 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C1 | O1 | C2 | 179.9° | 180.0° |
| O4 | C1 | C2 | C3 | 22.8° | 180.0° |
| O4 | C1 | C2 | C5 | 157.1° | 0.0° |
| O4 | C1 | O1 | H11 | 0.0° | 0.1° |
| O1 | C1 | C2 | C3 | 157.1° | 0.0° |
| O1 | C1 | C2 | C5 | 23.0° | 179.9° |
| C1 | C2 | C3 | C5 | 180.0° | 180.0° |
| C1 | C2 | C3 | O2 | 179.9° | 179.8° |
| C1 | C2 | C5 | C6 | 0.0° | 0.0° |
| C1 | C2 | C5 | C4 | 179.9° | 179.8° |
| C1 | C2 | C3 | H4 | 0.1° | 0.1° |
| C2 | C1 | O1 | H11 | 179.9° | 180.0° |
| C2 | C3 | O2 | H4 | 180.0° | 179.9° |
| C3 | C2 | C5 | C6 | 180.0° | 180.0° |
| C3 | C2 | C5 | C4 | 0.1° | 0.2° |
| C2 | C3 | O2 | C4 | 0.0° | 0.1° |
| C5 | C2 | C3 | O2 | 0.1° | 0.2° |
| C2 | C5 | C6 | C4 | 179.9° | 179.7° |
| C2 | C5 | C6 | C7 | 167.0° | 163.5° |
| C2 | C5 | C4 | O2 | 0.1° | 0.2° |
| C2 | C5 | C4 | C16 | 180.0° | 179.9° |
| C5 | C2 | C3 | H4 | 179.9° | 179.9° |
| C2 | C5 | C6 | H9 | 45.6° | 43.8° |
| C2 | C5 | C6 | H10 | 71.7° | 76.8° |
| C3 | O2 | C4 | C5 | 0.0° | 0.1° |
| C3 | O2 | C4 | C16 | 180.0° | 180.0° |
| C5 | C6 | C7 | H9 | 121.4° | 119.7° |
| C5 | C6 | C7 | H10 | 121.3° | 119.7° |
| C6 | C5 | C4 | O2 | 180.0° | 179.9° |
| C6 | C5 | C4 | C16 | 0.0° | 0.2° |
| C5 | C6 | C7 | C8 | 44.8° | 49.3° |
| C5 | C6 | H9 | H10 | 115.7° | 120.5° |
| C5 | C6 | C7 | H12 | 74.7° | 70.7° |
| C5 | C6 | C7 | H13 | 164.3° | 169.2° |
| C4 | C5 | C6 | C7 | 12.9° | 16.2° |
| C5 | C4 | O2 | C16 | 180.0° | 179.9° |
| C5 | C4 | C16 | C8 | 20.4° | 16.9° |
| C5 | C4 | C16 | H7 | 140.5° | 136.6° |
| C5 | C4 | C16 | H8 | 99.6° | 102.9° |
| C4 | C5 | C6 | H9 | 134.3° | 135.9° |
| C4 | C5 | C6 | H10 | 108.4° | 103.5° |
| C6 | C7 | C8 | H12 | 119.5° | 120.0° |
| C6 | C7 | C8 | H13 | 119.5° | 120.0° |
| C6 | C7 | C8 | C16 | 63.5° | 69.9° |
| C6 | C7 | C8 | C9 | 164.4° | 170.1° |
| C7 | C6 | H9 | H10 | 115.7° | 120.6° |
| C6 | C7 | H12 | H13 | 121.3° | 120.0° |
| C6 | C7 | C8 | H14 | 49.6° | 50.2° |
| O2 | C4 | C16 | C8 | 159.5° | 163.0° |
| C4 | O2 | C3 | H4 | 180.0° | 180.0° |
| O2 | C4 | C16 | H7 | 39.4° | 43.3° |
| O2 | C4 | C16 | H8 | 80.4° | 77.2° |
| C4 | C16 | C8 | C7 | 52.3° | 50.2° |
| C4 | C16 | C8 | H7 | 120.1° | 119.7° |
| C4 | C16 | C8 | H8 | 120.1° | 119.8° |
| C4 | C16 | C8 | C9 | 179.1° | 170.2° |
| C4 | C16 | H7 | H8 | 119.8° | 120.6° |
| C4 | C16 | C8 | H14 | 60.9° | 69.9° |
| C7 | C8 | C16 | C9 | 128.6° | 120.0° |
| C7 | C8 | C16 | H14 | 113.2° | 120.1° |
| C7 | C8 | C9 | H14 | 114.9° | 119.9° |
| C7 | C8 | C9 | C10 | 51.8° | 119.9° |
| C7 | C8 | C9 | C15 | 125.3° | 60.1° |
| C7 | C8 | C16 | H7 | 172.4° | 169.9° |
| C7 | C8 | C16 | H8 | 67.8° | 69.6° |
| C8 | C7 | C6 | H9 | 166.2° | 169.0° |
| C8 | C7 | C6 | H10 | 76.6° | 70.4° |
| C8 | C7 | H12 | H13 | 121.4° | 120.0° |
| C16 | C8 | C9 | H14 | 118.0° | 119.9° |
| C16 | C8 | C9 | C10 | 75.4° | 120.0° |
| C16 | C8 | C9 | C15 | 107.5° | 60.1° |
| C8 | C16 | H7 | H8 | 119.8° | 120.5° |
| C16 | C8 | C7 | H12 | 56.1° | 50.1° |
| C16 | C8 | C7 | H13 | 177.0° | 170.2° |
| C8 | C9 | C10 | CL1 | 2.2° | 0.3° |
| C8 | C9 | C10 | C15 | 177.1° | 180.0° |
| C8 | C9 | C10 | C11 | 179.0° | 180.0° |
| C8 | C9 | C15 | C14 | 179.1° | 180.0° |
| C9 | C8 | C16 | H7 | 59.0° | 70.1° |
| C9 | C8 | C16 | H8 | 60.8° | 50.4° |
| C9 | C8 | C7 | H12 | 76.1° | 69.9° |
| C9 | C8 | C7 | H13 | 44.9° | 50.1° |
| C8 | C9 | C15 | H15 | 0.9° | 0.0° |
| CL1 | C10 | C9 | C11 | 178.7° | 179.7° |
| CL1 | C10 | C9 | C15 | 179.3° | 179.7° |
| CL1 | C10 | C11 | O3 | 0.3° | 0.3° |
| CL1 | C10 | C11 | C13 | 180.0° | 179.8° |
| C10 | C9 | C15 | C14 | 1.7° | 0.0° |
| C9 | C10 | C11 | O3 | 179.1° | 180.0° |
| C9 | C10 | C11 | C13 | 1.2° | 0.0° |
| C10 | C9 | C8 | H14 | 166.7° | 0.0° |
| C10 | C9 | C15 | H15 | 178.3° | 180.0° |
| C15 | C9 | C10 | C11 | 1.9° | 0.0° |
| C9 | C15 | C14 | H15 | 180.0° | 180.0° |
| C9 | C15 | C14 | C13 | 0.8° | 0.0° |
| C9 | C15 | C14 | H6 | 179.2° | 180.0° |
| C15 | C9 | C8 | H14 | 10.5° | 180.0° |
| C10 | C11 | O3 | C12 | 29.7° | 180.0° |
| C10 | C11 | O3 | C13 | 179.7° | 179.9° |
| C10 | C11 | C13 | C14 | 0.2° | 0.0° |
| C10 | C11 | C13 | H5 | 179.8° | 180.0° |
| C15 | C14 | C13 | C11 | 0.0° | 0.0° |
| C15 | C14 | C13 | H6 | 180.0° | 180.0° |
| C15 | C14 | C13 | H5 | 180.0° | 180.0° |
| C12 | O3 | C11 | C13 | 150.0° | 0.1° |
| O3 | C12 | H1 | H2 | 120.0° | 119.9° |
| O3 | C12 | H1 | H3 | 120.0° | 120.1° |
| O3 | C12 | H2 | H3 | 120.0° | 120.0° |
| O3 | C11 | C13 | C14 | 179.8° | 180.0° |
| C11 | O3 | C12 | H1 | 180.0° | 60.1° |
| C11 | O3 | C12 | H2 | 60.0° | 180.0° |
| C11 | O3 | C12 | H3 | 60.0° | 60.0° |
| O3 | C11 | C13 | H5 | 0.2° | 0.1° |
| C11 | C13 | C14 | H5 | 180.0° | 179.9° |
| C11 | C13 | C14 | H6 | 180.0° | 180.0° |
| C13 | C14 | C15 | H15 | 179.2° | 180.0° |
| H1 | C12 | H2 | H3 | 120.0° | 120.0° |
| H5 | C13 | C14 | H6 | 0.1° | 0.0° |
| H6 | C14 | C15 | H15 | 0.8° | 0.0° |
| H7 | C16 | C8 | H14 | 59.1° | 49.8° |
| H8 | C16 | C8 | H14 | 179.0° | 170.3° |
| H9 | C6 | C7 | H12 | 46.6° | 49.0° |
| H9 | C6 | C7 | H13 | 74.3° | 71.1° |
| H10 | C6 | C7 | H12 | 163.9° | 169.6° |
| H10 | C6 | C7 | H13 | 43.0° | 49.5° |
| H12 | C7 | C8 | H14 | 169.1° | 170.2° |
| H13 | C7 | C8 | H14 | 70.0° | 69.7° |
