A1B6I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| O3 | C11 | sing | 1.36Å | 1.37Å | |
| O3 | C12 | sing | 1.43Å | 1.42Å | |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | O4 | sing | 1.36Å | 1.37Å | |
| C15 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| O4 | C16 | sing | 1.43Å | 1.42Å | |
| C10 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| C17 | C8 | sing | 1.53Å | 1.54Å | |
| C17 | C4 | sing | 1.51Å | 1.48Å | |
| C8 | C7 | sing | 1.53Å | 1.48Å | |
| C7 | C6 | sing | 1.53Å | 1.55Å | |
| C4 | O2 | sing | 1.34Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.34Å | 1.35Å | Aromatic |
| O2 | C3 | sing | 1.34Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.50Å | 1.44Å | |
| C5 | C2 | sing | 1.46Å | 1.44Å | Aromatic |
| C3 | C2 | doub | 1.37Å | 1.35Å | Aromatic |
| C2 | C1 | sing | 1.47Å | 1.49Å | |
| C1 | O5 | doub | 1.22Å | 1.25Å | |
| C1 | O1 | sing | 1.35Å | 1.25Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | 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 | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| O1 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C11 | 119.7° | 120.0° |
| C13 | C14 | C15 | 120.2° | 120.0° |
| C13 | C14 | H1 | 119.9° | 120.0° |
| C14 | C13 | H11 | 120.1° | 120.0° |
| C13 | C11 | O3 | 122.2° | 120.0° |
| C13 | C11 | C10 | 119.9° | 120.0° |
| C11 | C13 | H11 | 120.2° | 120.0° |
| C14 | C15 | O4 | 123.2° | 120.0° |
| C14 | C15 | C9 | 121.1° | 120.0° |
| C15 | C14 | H1 | 119.9° | 120.0° |
| C11 | O3 | C12 | 117.2° | 117.0° |
| O3 | C11 | C10 | 117.9° | 120.1° |
| O3 | C12 | H8 | 109.5° | 109.4° |
| O3 | C12 | H9 | 109.5° | 109.5° |
| O3 | C12 | H10 | 109.5° | 109.5° |
| C11 | C10 | C9 | 121.0° | 120.1° |
| C11 | C10 | H7 | 119.5° | 120.0° |
| O4 | C15 | C9 | 115.7° | 120.0° |
| C15 | O4 | C16 | 117.9° | 117.0° |
| C15 | C9 | C10 | 118.1° | 120.0° |
| C15 | C9 | C8 | 123.1° | 120.0° |
| O4 | C16 | H13 | 109.5° | 109.5° |
| O4 | C16 | H14 | 109.5° | 109.4° |
| O4 | C16 | H15 | 109.4° | 109.5° |
| C10 | C9 | C8 | 118.6° | 120.0° |
| C9 | C10 | H7 | 119.5° | 120.0° |
| C9 | C8 | C17 | 119.0° | 109.5° |
| C9 | C8 | C7 | 101.5° | 109.4° |
| C9 | C8 | H6 | 109.7° | 109.4° |
| C8 | C17 | C4 | 108.0° | 108.5° |
| C17 | C8 | C7 | 106.4° | 109.7° |
| C17 | C8 | H6 | 109.5° | 109.4° |
| C8 | C17 | H16 | 109.8° | 109.6° |
| C8 | C17 | H17 | 109.8° | 109.6° |
| C17 | C4 | O2 | 123.6° | 127.6° |
| C17 | C4 | C5 | 126.9° | 123.6° |
| C4 | C17 | H16 | 109.9° | 109.8° |
| C4 | C17 | H17 | 109.9° | 109.4° |
| C8 | C7 | C6 | 112.2° | 109.3° |
| C8 | C7 | H4 | 108.8° | 109.5° |
| C8 | C7 | H5 | 108.8° | 109.5° |
| C7 | C8 | H6 | 110.2° | 109.4° |
| C7 | C6 | C5 | 107.9° | 108.4° |
| C7 | C6 | H2 | 109.8° | 109.6° |
| C7 | C6 | H3 | 109.9° | 109.7° |
| C6 | C7 | H4 | 108.8° | 109.5° |
| C6 | C7 | H5 | 108.8° | 109.5° |
| O2 | C4 | C5 | 109.5° | 108.8° |
| C4 | O2 | C3 | 106.4° | 111.0° |
| C4 | C5 | C6 | 122.2° | 125.0° |
| C4 | C5 | C2 | 107.9° | 106.5° |
| O2 | C3 | C2 | 111.6° | 108.4° |
| O2 | C3 | H12 | 124.2° | 125.8° |
| C6 | C5 | C2 | 129.9° | 128.5° |
| C5 | C6 | H2 | 109.9° | 109.7° |
| C5 | C6 | H3 | 109.9° | 109.7° |
| C5 | C2 | C3 | 104.7° | 105.3° |
| C5 | C2 | C1 | 129.5° | 127.3° |
| C3 | C2 | C1 | 125.9° | 127.3° |
| C2 | C3 | H12 | 124.2° | 125.8° |
| C2 | C1 | O5 | 119.6° | 120.0° |
| C2 | C1 | O1 | 119.1° | 120.0° |
| O5 | C1 | O1 | 121.2° | 120.1° |
| C1 | O1 | H18 | 109.5° | 117.0° |
| H2 | C6 | H3 | 109.4° | 109.7° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| H8 | C12 | H9 | 109.5° | 109.5° |
| H8 | C12 | H10 | 109.5° | 109.5° |
| H9 | C12 | H10 | 109.5° | 109.5° |
| H13 | C16 | H14 | 109.5° | 109.5° |
| H13 | C16 | H15 | 109.5° | 109.5° |
| H14 | C16 | H15 | 109.5° | 109.5° |
| H16 | C17 | H17 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C11 | H11 | 180.0° | 180.0° |
| C13 | C14 | C15 | H1 | 180.0° | 179.8° |
| C14 | C13 | C11 | O3 | 179.9° | 179.7° |
| C14 | C13 | C11 | C10 | 0.1° | 0.0° |
| C13 | C14 | C15 | O4 | 179.9° | 179.7° |
| C13 | C14 | C15 | C9 | 1.2° | 0.2° |
| C11 | C13 | C14 | C15 | 0.1° | 0.0° |
| C13 | C11 | O3 | C10 | 180.0° | 179.7° |
| C13 | C11 | O3 | C12 | 176.2° | 0.3° |
| C13 | C11 | C10 | C9 | 1.2° | 0.2° |
| C11 | C13 | C14 | H1 | 179.9° | 179.7° |
| C13 | C11 | C10 | H7 | 178.8° | 180.0° |
| C14 | C15 | O4 | C9 | 178.7° | 179.9° |
| C14 | C15 | O4 | C16 | 62.6° | 0.1° |
| C14 | C15 | C9 | C10 | 2.5° | 0.5° |
| C14 | C15 | C9 | C8 | 178.0° | 180.0° |
| C15 | C14 | C13 | H11 | 179.9° | 180.0° |
| O3 | C11 | C10 | C9 | 178.8° | 179.9° |
| O3 | C11 | C10 | H7 | 1.2° | 0.2° |
| C11 | O3 | C12 | H8 | 180.0° | 180.0° |
| C11 | O3 | C12 | H9 | 60.0° | 60.0° |
| C11 | O3 | C12 | H10 | 60.0° | 60.1° |
| O3 | C11 | C13 | H11 | 0.1° | 0.3° |
| C12 | O3 | C11 | C10 | 3.8° | 180.0° |
| O3 | C12 | H8 | H9 | 120.0° | 119.9° |
| O3 | C12 | H8 | H10 | 120.0° | 120.0° |
| O3 | C12 | H9 | H10 | 120.0° | 120.1° |
| C11 | C10 | C9 | C15 | 2.5° | 0.5° |
| C11 | C10 | C9 | H7 | 180.0° | 179.8° |
| C11 | C10 | C9 | C8 | 178.2° | 180.0° |
| C10 | C11 | C13 | H11 | 179.9° | 180.0° |
| O4 | C15 | C9 | C10 | 178.8° | 179.5° |
| O4 | C15 | C9 | C8 | 3.2° | 0.1° |
| O4 | C15 | C14 | H1 | 0.1° | 0.0° |
| C15 | O4 | C16 | H13 | 180.0° | 180.0° |
| C15 | O4 | C16 | H14 | 60.0° | 60.0° |
| C15 | O4 | C16 | H15 | 60.0° | 60.0° |
| C9 | C15 | O4 | C16 | 118.7° | 180.0° |
| C15 | C9 | C10 | C8 | 175.7° | 179.5° |
| C15 | C9 | C8 | C17 | 124.2° | 119.3° |
| C15 | C9 | C8 | C7 | 119.5° | 120.5° |
| C9 | C15 | C14 | H1 | 178.7° | 180.0° |
| C15 | C9 | C8 | H6 | 2.9° | 0.6° |
| C15 | C9 | C10 | H7 | 177.5° | 179.7° |
| O4 | C16 | H13 | H14 | 120.0° | 120.0° |
| O4 | C16 | H13 | H15 | 120.0° | 120.0° |
| O4 | C16 | H14 | H15 | 120.0° | 120.0° |
| C10 | C9 | C8 | C17 | 60.3° | 60.2° |
| C10 | C9 | C8 | C7 | 56.0° | 60.0° |
| C10 | C9 | C8 | H6 | 172.6° | 179.9° |
| C9 | C8 | C17 | C7 | 113.7° | 120.1° |
| C9 | C8 | C17 | H6 | 127.2° | 119.9° |
| C9 | C8 | C17 | C4 | 162.9° | 170.1° |
| C9 | C8 | C7 | H6 | 116.3° | 119.9° |
| C9 | C8 | C7 | C6 | 164.3° | 170.1° |
| C9 | C8 | C7 | H4 | 43.9° | 69.9° |
| C9 | C8 | C7 | H5 | 75.3° | 50.1° |
| C8 | C9 | C10 | H7 | 1.8° | 0.2° |
| C9 | C8 | C17 | H16 | 43.2° | 70.0° |
| C9 | C8 | C17 | H17 | 77.3° | 50.6° |
| C8 | C17 | C4 | H16 | 119.7° | 119.8° |
| C8 | C17 | C4 | H17 | 119.8° | 119.6° |
| C17 | C8 | C7 | H6 | 118.6° | 120.0° |
| C17 | C8 | C7 | C6 | 70.5° | 69.7° |
| C8 | C17 | C4 | O2 | 162.7° | 163.1° |
| C8 | C17 | C4 | C5 | 16.6° | 16.6° |
| C17 | C8 | C7 | H4 | 169.1° | 50.2° |
| C17 | C8 | C7 | H5 | 49.9° | 170.3° |
| C8 | C17 | H16 | H17 | 120.7° | 120.5° |
| C4 | C17 | C8 | C7 | 49.3° | 50.0° |
| C17 | C4 | O2 | C5 | 179.4° | 179.7° |
| C17 | C4 | O2 | C3 | 179.7° | 179.7° |
| C17 | C4 | C5 | C6 | 1.1° | 0.4° |
| C17 | C4 | C5 | C2 | 179.8° | 179.7° |
| C4 | C17 | C8 | H6 | 69.8° | 70.0° |
| C4 | C17 | H16 | H17 | 120.7° | 120.3° |
| C8 | C7 | C6 | H4 | 120.4° | 119.9° |
| C8 | C7 | C6 | H5 | 120.4° | 120.0° |
| C8 | C7 | C6 | C5 | 51.2° | 49.2° |
| C8 | C7 | C6 | H2 | 68.5° | 168.9° |
| C8 | C7 | C6 | H3 | 171.0° | 70.5° |
| C8 | C7 | H4 | H5 | 118.8° | 120.1° |
| C7 | C8 | C17 | H16 | 70.5° | 169.9° |
| C7 | C8 | C17 | H17 | 169.0° | 69.5° |
| C7 | C6 | C5 | C4 | 14.5° | 16.2° |
| C7 | C6 | C5 | H2 | 119.8° | 119.7° |
| C7 | C6 | C5 | H3 | 119.8° | 119.8° |
| C7 | C6 | C5 | C2 | 164.4° | 163.8° |
| C7 | C6 | H2 | H3 | 120.7° | 120.5° |
| C6 | C7 | H4 | H5 | 118.7° | 120.1° |
| C6 | C7 | C8 | H6 | 48.1° | 50.2° |
| O2 | C4 | C5 | C6 | 179.5° | 179.9° |
| O2 | C4 | C5 | C2 | 0.4° | 0.0° |
| C4 | O2 | C3 | C2 | 0.0° | 0.0° |
| C4 | O2 | C3 | H12 | 180.0° | 179.9° |
| O2 | C4 | C17 | H16 | 77.6° | 43.3° |
| O2 | C4 | C17 | H17 | 42.9° | 77.3° |
| C5 | C4 | O2 | C3 | 0.2° | 0.0° |
| C4 | C5 | C6 | C2 | 178.9° | 179.9° |
| C4 | C5 | C2 | C3 | 0.4° | 0.0° |
| C4 | C5 | C2 | C1 | 179.9° | 180.0° |
| C4 | C5 | C6 | H2 | 105.3° | 135.8° |
| C4 | C5 | C6 | H3 | 134.3° | 103.6° |
| C5 | C4 | C17 | H16 | 103.1° | 136.4° |
| C5 | C4 | C17 | H17 | 136.4° | 103.1° |
| O2 | C3 | C2 | C5 | 0.2° | 0.0° |
| O2 | C3 | C2 | H12 | 180.0° | 179.9° |
| O2 | C3 | C2 | C1 | 179.9° | 180.0° |
| C6 | C5 | C2 | C3 | 179.4° | 179.9° |
| C6 | C5 | C2 | C1 | 0.9° | 0.1° |
| C5 | C6 | H2 | H3 | 120.7° | 120.6° |
| C5 | C6 | C7 | H4 | 171.6° | 70.7° |
| C5 | C6 | C7 | H5 | 69.2° | 169.2° |
| C5 | C2 | C3 | C1 | 179.7° | 180.0° |
| C5 | C2 | C1 | O5 | 43.2° | 0.0° |
| C5 | C2 | C1 | O1 | 137.4° | 180.0° |
| C2 | C5 | C6 | H2 | 75.8° | 44.1° |
| C2 | C5 | C6 | H3 | 44.6° | 76.5° |
| C5 | C2 | C3 | H12 | 179.8° | 180.0° |
| C3 | C2 | C1 | O5 | 136.5° | 180.0° |
| C3 | C2 | C1 | O1 | 43.0° | 0.0° |
| C2 | C1 | O5 | O1 | 179.5° | 180.0° |
| C1 | C2 | C3 | H12 | 0.1° | 0.0° |
| C2 | C1 | O1 | H18 | 179.5° | 180.0° |
| O5 | C1 | O1 | H18 | 0.0° | 0.0° |
| H1 | C14 | C13 | H11 | 0.1° | 0.3° |
| H2 | C6 | C7 | H4 | 51.9° | 49.0° |
| H2 | C6 | C7 | H5 | 171.0° | 71.1° |
| H3 | C6 | C7 | H4 | 68.6° | 169.5° |
| H3 | C6 | C7 | H5 | 50.6° | 49.4° |
| H4 | C7 | C8 | H6 | 72.3° | 170.2° |
| H5 | C7 | C8 | H6 | 168.5° | 69.8° |
| H6 | C8 | C17 | H16 | 170.4° | 49.9° |
| H6 | C8 | C17 | H17 | 49.9° | 170.5° |
| H8 | C12 | H9 | H10 | 120.0° | 120.0° |
| H13 | C16 | H14 | H15 | 120.0° | 120.0° |
