A1B6T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C15 | sing | 1.39Å | 1.37Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | O4 | sing | 1.36Å | 1.39Å | |
| C14 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| O4 | C15 | sing | 1.36Å | 1.39Å | |
| C15 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| C18 | C17 | doub | 1.38Å | 1.37Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C8 | sing | 1.53Å | 1.53Å | |
| C21 | C4 | sing | 1.51Å | 1.48Å | |
| C8 | C7 | sing | 1.53Å | 1.49Å | |
| C4 | O3 | sing | 1.34Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.35Å | 1.34Å | Aromatic |
| C7 | C6 | sing | 1.53Å | 1.54Å | |
| O3 | C3 | sing | 1.34Å | 1.36Å | Aromatic |
| C5 | C6 | sing | 1.50Å | 1.48Å | |
| C5 | C2 | sing | 1.46Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.37Å | 1.35Å | Aromatic |
| C2 | C1 | sing | 1.47Å | 1.44Å | |
| C1 | O1 | doub | 1.22Å | 1.21Å | |
| C1 | O2 | sing | 1.35Å | 1.21Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| O2 | H6 | sing | 0.97Å | 0.95Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C11 | 120.0° | 120.1° |
| C12 | C13 | C14 | 120.1° | 119.9° |
| C12 | C13 | H5 | 119.9° | 120.1° |
| C13 | C12 | H11 | 120.0° | 119.9° |
| C12 | C11 | C10 | 119.7° | 120.2° |
| C12 | C11 | H10 | 120.2° | 119.9° |
| C11 | C12 | H11 | 120.0° | 120.0° |
| C13 | C14 | O4 | 118.4° | 120.1° |
| C13 | C14 | C9 | 121.0° | 119.9° |
| C14 | C13 | H5 | 119.9° | 120.0° |
| C11 | C10 | C9 | 121.7° | 120.0° |
| C11 | C10 | H4 | 119.2° | 120.0° |
| C10 | C11 | H10 | 120.2° | 119.9° |
| C19 | C20 | C15 | 118.7° | 119.9° |
| C20 | C19 | C18 | 120.6° | 120.1° |
| C20 | C19 | H15 | 119.7° | 120.0° |
| C19 | C20 | H16 | 120.6° | 120.1° |
| C20 | C15 | O4 | 119.9° | 120.1° |
| C20 | C15 | C16 | 121.5° | 119.9° |
| C15 | C20 | H16 | 120.7° | 120.0° |
| C19 | C18 | C17 | 119.8° | 120.1° |
| C19 | C18 | H14 | 120.1° | 119.9° |
| C18 | C19 | H15 | 119.7° | 120.0° |
| O4 | C14 | C9 | 120.5° | 120.1° |
| C14 | O4 | C15 | 112.6° | 118.0° |
| C14 | C9 | C10 | 117.5° | 120.0° |
| C14 | C9 | C8 | 122.1° | 120.0° |
| C10 | C9 | C8 | 120.3° | 120.0° |
| C9 | C10 | H4 | 119.1° | 120.0° |
| O4 | C15 | C16 | 118.5° | 120.0° |
| C15 | C16 | C17 | 118.9° | 119.9° |
| C15 | C16 | H12 | 120.6° | 120.0° |
| C9 | C8 | C21 | 114.3° | 109.5° |
| C9 | C8 | C7 | 111.8° | 109.4° |
| C9 | C8 | H9 | 107.0° | 109.4° |
| C18 | C17 | C16 | 120.4° | 120.1° |
| C18 | C17 | H13 | 119.8° | 120.0° |
| C17 | C18 | H14 | 120.1° | 120.0° |
| C17 | C16 | H12 | 120.6° | 120.1° |
| C16 | C17 | H13 | 119.8° | 119.9° |
| C8 | C21 | C4 | 105.8° | 108.5° |
| C21 | C8 | C7 | 109.3° | 109.6° |
| C21 | C8 | H9 | 106.8° | 109.4° |
| C8 | C21 | H17 | 110.4° | 109.6° |
| C8 | C21 | H18 | 110.4° | 109.6° |
| C21 | C4 | O3 | 123.4° | 127.6° |
| C21 | C4 | C5 | 126.5° | 123.6° |
| C4 | C21 | H17 | 110.4° | 109.7° |
| C4 | C21 | H18 | 110.4° | 109.7° |
| C8 | C7 | C6 | 112.6° | 109.4° |
| C8 | C7 | H7 | 108.7° | 109.4° |
| C8 | C7 | H8 | 108.7° | 109.5° |
| C7 | C8 | H9 | 107.3° | 109.5° |
| O3 | C4 | C5 | 110.1° | 108.8° |
| C4 | O3 | C3 | 106.1° | 111.0° |
| C4 | C5 | C6 | 123.2° | 125.0° |
| C4 | C5 | C2 | 106.8° | 106.4° |
| C7 | C6 | C5 | 109.6° | 108.3° |
| C7 | C6 | H2 | 109.5° | 109.7° |
| C7 | C6 | H3 | 109.4° | 109.7° |
| C6 | C7 | H7 | 108.7° | 109.5° |
| C6 | C7 | H8 | 108.7° | 109.5° |
| O3 | C3 | C2 | 109.7° | 108.4° |
| O3 | C3 | H1 | 125.2° | 125.8° |
| C6 | C5 | C2 | 129.8° | 128.6° |
| C5 | C6 | H2 | 109.4° | 109.7° |
| C5 | C6 | H3 | 109.4° | 109.7° |
| C5 | C2 | C3 | 107.2° | 105.3° |
| C5 | C2 | C1 | 127.2° | 127.3° |
| C3 | C2 | C1 | 125.7° | 127.4° |
| C2 | C3 | H1 | 125.1° | 125.8° |
| C2 | C1 | O1 | 119.7° | 120.0° |
| C2 | C1 | O2 | 119.3° | 120.0° |
| O1 | C1 | O2 | 121.0° | 120.0° |
| C1 | O2 | H6 | 109.5° | 117.0° |
| H2 | C6 | H3 | 109.5° | 109.7° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H17 | C21 | H18 | 109.4° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H11 | 180.0° | 179.8° |
| C12 | C13 | C14 | H5 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.2° | 0.0° |
| C12 | C13 | C14 | O4 | 179.1° | 179.9° |
| C12 | C13 | C14 | C9 | 0.2° | 0.5° |
| C13 | C12 | C11 | H10 | 179.8° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.3° |
| C12 | C11 | C10 | H10 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 0.9° | 0.0° |
| C12 | C11 | C10 | H4 | 179.2° | 179.7° |
| C11 | C12 | C13 | H5 | 179.9° | 179.7° |
| C13 | C14 | O4 | C9 | 179.3° | 179.4° |
| C13 | C14 | C9 | C10 | 0.8° | 0.5° |
| C13 | C14 | O4 | C15 | 40.7° | 0.6° |
| C13 | C14 | C9 | C8 | 178.3° | 179.4° |
| C14 | C13 | C12 | H11 | 179.9° | 180.0° |
| C11 | C10 | C9 | C14 | 1.1° | 0.3° |
| C11 | C10 | C9 | H4 | 180.0° | 179.7° |
| C11 | C10 | C9 | C8 | 178.7° | 179.7° |
| C10 | C11 | C12 | H11 | 179.8° | 179.8° |
| C19 | C20 | C15 | H16 | 180.0° | 179.4° |
| C20 | C19 | C18 | H15 | 180.0° | 179.6° |
| C19 | C20 | C15 | O4 | 178.6° | 179.7° |
| C19 | C20 | C15 | C16 | 1.0° | 0.6° |
| C20 | C19 | C18 | C17 | 0.5° | 0.4° |
| C20 | C19 | C18 | H14 | 179.5° | 179.7° |
| C15 | C20 | C19 | C18 | 0.8° | 0.7° |
| C20 | C15 | O4 | C14 | 118.1° | 90.3° |
| C20 | C15 | O4 | C16 | 177.7° | 179.7° |
| C20 | C15 | C16 | C17 | 0.8° | 0.3° |
| C20 | C15 | C16 | H12 | 179.2° | 179.7° |
| C15 | C20 | C19 | H15 | 179.2° | 179.7° |
| C19 | C18 | C17 | H14 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 0.4° | 0.1° |
| C19 | C18 | C17 | H13 | 179.6° | 179.9° |
| C18 | C19 | C20 | H16 | 179.2° | 180.0° |
| O4 | C14 | C9 | C10 | 178.5° | 179.9° |
| C14 | O4 | C15 | C16 | 59.6° | 90.0° |
| O4 | C14 | C9 | C8 | 1.0° | 0.0° |
| O4 | C14 | C13 | H5 | 0.9° | 0.0° |
| C14 | C9 | C10 | C8 | 177.6° | 179.9° |
| C9 | C14 | O4 | C15 | 138.6° | 180.0° |
| C14 | C9 | C8 | C21 | 75.9° | 119.8° |
| C14 | C9 | C8 | C7 | 49.0° | 120.0° |
| C14 | C9 | C10 | H4 | 178.9° | 180.0° |
| C9 | C14 | C13 | H5 | 179.8° | 179.4° |
| C14 | C9 | C8 | H9 | 166.1° | 0.1° |
| C10 | C9 | C8 | C21 | 106.7° | 60.1° |
| C10 | C9 | C8 | C7 | 128.5° | 60.1° |
| C10 | C9 | C8 | H9 | 11.3° | 180.0° |
| C9 | C10 | C11 | H10 | 179.2° | 179.9° |
| O4 | C15 | C16 | C17 | 178.5° | 180.0° |
| O4 | C15 | C16 | H12 | 1.5° | 0.0° |
| O4 | C15 | C20 | H16 | 1.4° | 0.3° |
| C15 | C16 | C17 | C18 | 0.6° | 0.0° |
| C15 | C16 | C17 | H12 | 180.0° | 180.0° |
| C15 | C16 | C17 | H13 | 179.4° | 180.0° |
| C16 | C15 | C20 | H16 | 179.0° | 180.0° |
| C9 | C8 | C21 | C7 | 126.2° | 120.0° |
| C9 | C8 | C21 | H9 | 118.1° | 119.9° |
| C9 | C8 | C21 | C4 | 179.3° | 170.2° |
| C9 | C8 | C7 | H9 | 117.0° | 119.9° |
| C9 | C8 | C7 | C6 | 165.6° | 170.1° |
| C8 | C9 | C10 | H4 | 1.3° | 0.1° |
| C9 | C8 | C7 | H7 | 45.2° | 69.9° |
| C9 | C8 | C7 | H8 | 73.9° | 50.1° |
| C9 | C8 | C21 | H17 | 61.2° | 70.1° |
| C9 | C8 | C21 | H18 | 59.9° | 50.5° |
| C18 | C17 | C16 | H13 | 180.0° | 180.0° |
| C18 | C17 | C16 | H12 | 179.4° | 180.0° |
| C17 | C18 | C19 | H15 | 179.4° | 180.0° |
| C16 | C17 | C18 | H14 | 179.6° | 180.0° |
| C8 | C21 | C4 | H17 | 119.4° | 119.6° |
| C8 | C21 | C4 | H18 | 119.4° | 119.7° |
| C21 | C8 | C7 | H9 | 115.4° | 120.0° |
| C8 | C21 | C4 | O3 | 155.5° | 163.0° |
| C8 | C21 | C4 | C5 | 21.3° | 16.9° |
| C21 | C8 | C7 | C6 | 66.8° | 69.8° |
| C21 | C8 | C7 | H7 | 172.8° | 50.1° |
| C21 | C8 | C7 | H8 | 53.7° | 170.1° |
| C8 | C21 | H17 | H18 | 121.7° | 120.5° |
| C4 | C21 | C8 | C7 | 54.5° | 50.2° |
| C21 | C4 | O3 | C5 | 177.3° | 179.9° |
| C21 | C4 | O3 | C3 | 179.0° | 179.9° |
| C21 | C4 | C5 | C6 | 4.9° | 0.1° |
| C21 | C4 | C5 | C2 | 179.6° | 179.7° |
| C4 | C21 | C8 | H9 | 61.3° | 69.9° |
| C4 | C21 | H17 | H18 | 121.7° | 120.6° |
| C8 | C7 | C6 | H7 | 120.5° | 119.9° |
| C8 | C7 | C6 | H8 | 120.5° | 120.0° |
| C8 | C7 | C6 | C5 | 37.9° | 49.3° |
| C8 | C7 | C6 | H2 | 82.1° | 168.9° |
| C8 | C7 | C6 | H3 | 157.9° | 70.5° |
| C8 | C7 | H7 | H8 | 118.5° | 120.1° |
| C7 | C8 | C21 | H17 | 65.0° | 169.9° |
| C7 | C8 | C21 | H18 | 173.9° | 69.5° |
| O3 | C4 | C5 | C6 | 177.9° | 180.0° |
| O3 | C4 | C5 | C2 | 2.4° | 0.3° |
| C4 | O3 | C3 | C2 | 0.2° | 0.2° |
| C4 | O3 | C3 | H1 | 179.8° | 179.9° |
| O3 | C4 | C21 | H17 | 85.0° | 43.4° |
| O3 | C4 | C21 | H18 | 36.1° | 77.3° |
| C4 | C5 | C6 | C7 | 2.8° | 16.2° |
| C5 | C4 | O3 | C3 | 1.7° | 0.1° |
| C4 | C5 | C6 | C2 | 174.5° | 179.7° |
| C4 | C5 | C2 | C3 | 2.2° | 0.4° |
| C4 | C5 | C2 | C1 | 179.2° | 180.0° |
| C4 | C5 | C6 | H2 | 117.3° | 135.9° |
| C4 | C5 | C6 | H3 | 122.8° | 103.5° |
| C5 | C4 | C21 | H17 | 98.1° | 136.5° |
| C5 | C4 | C21 | H18 | 140.7° | 102.8° |
| C7 | C6 | C5 | H2 | 120.0° | 119.7° |
| C7 | C6 | C5 | H3 | 120.0° | 119.7° |
| C7 | C6 | C5 | C2 | 171.7° | 164.1° |
| C7 | C6 | H2 | H3 | 119.9° | 120.6° |
| C6 | C7 | H7 | H8 | 118.6° | 120.1° |
| C6 | C7 | C8 | H9 | 48.7° | 50.2° |
| O3 | C3 | C2 | C5 | 1.2° | 0.3° |
| O3 | C3 | C2 | H1 | 180.0° | 179.9° |
| O3 | C3 | C2 | C1 | 179.9° | 180.0° |
| C6 | C5 | C2 | C3 | 177.3° | 179.9° |
| C6 | C5 | C2 | C1 | 4.0° | 0.2° |
| C5 | C6 | H2 | H3 | 119.9° | 120.6° |
| C5 | C6 | C7 | H7 | 158.4° | 70.7° |
| C5 | C6 | C7 | H8 | 82.5° | 169.3° |
| C5 | C2 | C3 | C1 | 178.7° | 179.6° |
| C5 | C2 | C1 | O1 | 37.3° | 0.4° |
| C5 | C2 | C1 | O2 | 143.6° | 179.4° |
| C5 | C2 | C3 | H1 | 178.8° | 179.8° |
| C2 | C5 | C6 | H2 | 68.3° | 44.3° |
| C2 | C5 | C6 | H3 | 51.7° | 76.2° |
| C3 | C2 | C1 | O1 | 141.1° | 179.9° |
| C3 | C2 | C1 | O2 | 38.0° | 0.1° |
| C2 | C1 | O1 | O2 | 179.1° | 179.8° |
| C1 | C2 | C3 | H1 | 0.1° | 0.1° |
| C2 | C1 | O2 | H6 | 179.1° | 179.7° |
| O1 | C1 | O2 | H6 | 0.0° | 0.1° |
| H2 | C6 | C7 | H7 | 38.4° | 49.0° |
| H2 | C6 | C7 | H8 | 157.4° | 71.0° |
| H3 | C6 | C7 | H7 | 81.6° | 169.6° |
| H3 | C6 | C7 | H8 | 37.5° | 49.5° |
| H4 | C10 | C11 | H10 | 0.8° | 0.3° |
| H5 | C13 | C12 | H11 | 0.1° | 0.1° |
| H7 | C7 | C8 | H9 | 71.8° | 170.2° |
| H8 | C7 | C8 | H9 | 169.2° | 69.8° |
| H9 | C8 | C21 | H17 | 179.3° | 49.8° |
| H9 | C8 | C21 | H18 | 58.2° | 170.4° |
| H10 | C11 | C12 | H11 | 0.1° | 0.3° |
| H12 | C16 | C17 | H13 | 0.6° | 0.0° |
| H13 | C17 | C18 | H14 | 0.4° | 0.0° |
| H14 | C18 | C19 | H15 | 0.5° | 0.0° |
| H15 | C19 | C20 | H16 | 0.8° | 0.3° |
