A1B6U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C13 | sing | 1.74Å | 1.74Å | |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | O3 | sing | 1.43Å | 1.42Å | |
| C10 | O3 | sing | 1.36Å | 1.37Å | |
| C10 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.52Å | |
| C16 | C8 | sing | 1.53Å | 1.54Å | |
| C16 | C4 | sing | 1.51Å | 1.48Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C4 | O2 | sing | 1.34Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.34Å | 1.32Å | Aromatic |
| O2 | C3 | sing | 1.34Å | 1.37Å | Aromatic |
| C7 | C6 | sing | 1.54Å | 1.50Å | |
| C5 | C6 | sing | 1.50Å | 1.46Å | |
| C5 | C2 | sing | 1.46Å | 1.43Å | Aromatic |
| C3 | C2 | doub | 1.37Å | 1.35Å | Aromatic |
| C2 | C1 | sing | 1.47Å | 1.48Å | |
| C1 | O4 | doub | 1.22Å | 1.25Å | |
| C1 | O1 | sing | 1.35Å | 1.25Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| O1 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C13 | C12 | 118.9° | 120.0° |
| CL1 | C13 | C14 | 119.6° | 120.0° |
| C12 | C13 | C14 | 121.5° | 120.0° |
| C13 | C12 | C10 | 119.2° | 119.9° |
| C13 | C12 | H7 | 120.4° | 120.0° |
| C13 | C14 | C15 | 118.9° | 120.1° |
| C13 | C14 | H11 | 120.5° | 120.0° |
| C12 | C10 | O3 | 120.4° | 120.0° |
| C12 | C10 | C9 | 121.1° | 119.9° |
| C10 | C12 | H7 | 120.4° | 120.1° |
| C14 | C15 | C9 | 121.2° | 120.0° |
| C14 | C15 | H6 | 119.4° | 120.0° |
| C15 | C14 | H11 | 120.6° | 119.9° |
| C11 | O3 | C10 | 117.6° | 117.0° |
| O3 | C11 | H8 | 109.5° | 109.5° |
| O3 | C11 | H9 | 109.5° | 109.5° |
| O3 | C11 | H10 | 109.5° | 109.5° |
| O3 | C10 | C9 | 118.5° | 120.1° |
| C10 | C9 | C15 | 118.1° | 120.0° |
| C10 | C9 | C8 | 124.0° | 120.0° |
| C15 | C9 | C8 | 117.9° | 120.0° |
| C9 | C15 | H6 | 119.4° | 120.0° |
| C9 | C8 | C16 | 110.3° | 109.5° |
| C9 | C8 | C7 | 112.9° | 109.4° |
| C9 | C8 | H5 | 106.5° | 109.5° |
| C8 | C16 | C4 | 113.2° | 108.5° |
| C16 | C8 | C7 | 113.9° | 109.7° |
| C16 | C8 | H5 | 106.2° | 109.3° |
| C8 | C16 | H12 | 108.5° | 109.7° |
| C8 | C16 | H13 | 108.5° | 109.7° |
| C16 | C4 | O2 | 124.6° | 127.6° |
| C16 | C4 | C5 | 125.9° | 123.6° |
| C4 | C16 | H12 | 108.5° | 109.5° |
| C4 | C16 | H13 | 108.6° | 109.8° |
| C8 | C7 | C6 | 109.9° | 109.3° |
| C8 | C7 | H3 | 109.4° | 109.5° |
| C8 | C7 | H4 | 109.4° | 109.5° |
| C7 | C8 | H5 | 106.4° | 109.5° |
| O2 | C4 | C5 | 109.5° | 108.8° |
| C4 | O2 | C3 | 106.0° | 110.9° |
| C4 | C5 | C6 | 119.7° | 125.0° |
| C4 | C5 | C2 | 109.1° | 106.5° |
| O2 | C3 | C2 | 111.6° | 108.5° |
| O2 | C3 | H14 | 124.2° | 125.7° |
| C7 | C6 | C5 | 117.8° | 108.3° |
| C7 | C6 | H1 | 107.3° | 109.7° |
| C7 | C6 | H2 | 107.3° | 109.7° |
| C6 | C7 | H3 | 109.4° | 109.5° |
| C6 | C7 | H4 | 109.4° | 109.5° |
| C6 | C5 | C2 | 131.1° | 128.5° |
| C5 | C6 | H1 | 107.4° | 109.7° |
| C5 | C6 | H2 | 107.4° | 109.7° |
| C5 | C2 | C3 | 103.7° | 105.3° |
| C5 | C2 | C1 | 130.3° | 127.3° |
| C3 | C2 | C1 | 126.0° | 127.3° |
| C2 | C3 | H14 | 124.2° | 125.8° |
| C2 | C1 | O4 | 120.7° | 120.0° |
| C2 | C1 | O1 | 118.1° | 120.0° |
| O4 | C1 | O1 | 121.3° | 120.0° |
| C1 | O1 | H15 | 109.5° | 117.0° |
| H1 | C6 | H2 | 109.5° | 109.7° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H8 | C11 | H9 | 109.4° | 109.5° |
| H8 | C11 | H10 | 109.4° | 109.4° |
| H9 | C11 | H10 | 109.5° | 109.5° |
| H12 | C16 | H13 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C13 | C12 | C14 | 180.0° | 180.0° |
| CL1 | C13 | C12 | C10 | 179.9° | 180.0° |
| CL1 | C13 | C14 | C15 | 179.9° | 179.7° |
| CL1 | C13 | C12 | H7 | 0.0° | 0.1° |
| CL1 | C13 | C14 | H11 | 0.1° | 0.1° |
| C13 | C12 | C10 | H7 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.1° | 0.2° |
| C13 | C12 | C10 | O3 | 179.9° | 180.0° |
| C13 | C12 | C10 | C9 | 0.0° | 0.3° |
| C12 | C13 | C14 | H11 | 179.9° | 180.0° |
| C14 | C13 | C12 | C10 | 0.1° | 0.1° |
| C13 | C14 | C15 | H11 | 180.0° | 179.8° |
| C13 | C14 | C15 | C9 | 0.3° | 0.2° |
| C13 | C14 | C15 | H6 | 179.7° | 179.7° |
| C14 | C13 | C12 | H7 | 179.9° | 179.9° |
| C12 | C10 | O3 | C11 | 30.4° | 0.3° |
| C12 | C10 | O3 | C9 | 179.9° | 179.7° |
| C12 | C10 | C9 | C15 | 0.3° | 0.3° |
| C12 | C10 | C9 | C8 | 179.5° | 179.7° |
| C14 | C15 | C9 | C10 | 0.4° | 0.0° |
| C14 | C15 | C9 | H6 | 180.0° | 180.0° |
| C14 | C15 | C9 | C8 | 179.7° | 180.0° |
| C11 | O3 | C10 | C9 | 149.7° | 180.0° |
| O3 | C11 | H8 | H9 | 120.0° | 120.0° |
| O3 | C11 | H8 | H10 | 120.0° | 120.0° |
| O3 | C11 | H9 | H10 | 120.0° | 120.0° |
| O3 | C10 | C9 | C15 | 179.9° | 180.0° |
| O3 | C10 | C9 | C8 | 0.6° | 0.0° |
| O3 | C10 | C12 | H7 | 0.1° | 0.1° |
| C10 | O3 | C11 | H8 | 180.0° | 60.0° |
| C10 | O3 | C11 | H9 | 60.0° | 60.0° |
| C10 | O3 | C11 | H10 | 60.0° | 180.0° |
| C10 | C9 | C15 | C8 | 179.3° | 180.0° |
| C10 | C9 | C8 | C16 | 49.1° | 119.8° |
| C10 | C9 | C8 | C7 | 79.6° | 120.0° |
| C10 | C9 | C8 | H5 | 164.0° | 0.0° |
| C10 | C9 | C15 | H6 | 179.6° | 180.0° |
| C9 | C10 | C12 | H7 | 180.0° | 179.8° |
| C15 | C9 | C8 | C16 | 130.1° | 60.2° |
| C15 | C9 | C8 | C7 | 101.2° | 60.0° |
| C15 | C9 | C8 | H5 | 15.3° | 180.0° |
| C9 | C15 | C14 | H11 | 179.6° | 180.0° |
| C9 | C8 | C16 | C7 | 128.2° | 120.1° |
| C9 | C8 | C16 | H5 | 115.0° | 119.9° |
| C9 | C8 | C16 | C4 | 161.4° | 170.1° |
| C9 | C8 | C7 | H5 | 116.5° | 120.0° |
| C9 | C8 | C7 | C6 | 176.7° | 170.1° |
| C9 | C8 | C7 | H3 | 56.6° | 50.2° |
| C9 | C8 | C7 | H4 | 63.2° | 69.9° |
| C8 | C9 | C15 | H6 | 0.3° | 0.0° |
| C9 | C8 | C16 | H12 | 78.1° | 50.6° |
| C9 | C8 | C16 | H13 | 40.8° | 70.0° |
| C8 | C16 | C4 | H12 | 120.5° | 119.7° |
| C8 | C16 | C4 | H13 | 120.6° | 119.8° |
| C16 | C8 | C7 | H5 | 116.6° | 119.9° |
| C8 | C16 | C4 | O2 | 172.3° | 163.1° |
| C8 | C16 | C4 | C5 | 8.7° | 16.6° |
| C16 | C8 | C7 | C6 | 49.8° | 69.8° |
| C16 | C8 | C7 | H3 | 70.3° | 170.3° |
| C16 | C8 | C7 | H4 | 169.9° | 50.2° |
| C8 | C16 | H12 | H13 | 118.3° | 120.5° |
| C4 | C16 | C8 | C7 | 33.1° | 50.0° |
| C16 | C4 | O2 | C5 | 179.2° | 179.7° |
| C16 | C4 | O2 | C3 | 179.6° | 179.7° |
| C16 | C4 | C5 | C6 | 2.0° | 0.3° |
| C16 | C4 | C5 | C2 | 180.0° | 179.7° |
| C4 | C16 | C8 | H5 | 83.6° | 70.0° |
| C4 | C16 | H12 | H13 | 118.3° | 120.5° |
| C8 | C7 | C6 | H3 | 120.1° | 119.9° |
| C8 | C7 | C6 | H4 | 120.1° | 120.0° |
| C8 | C7 | C6 | C5 | 44.1° | 49.3° |
| C8 | C7 | C6 | H1 | 165.3° | 70.4° |
| C8 | C7 | C6 | H2 | 77.1° | 169.0° |
| C8 | C7 | H3 | H4 | 119.8° | 120.1° |
| C7 | C8 | C16 | H12 | 153.7° | 69.5° |
| C7 | C8 | C16 | H13 | 87.4° | 169.9° |
| O2 | C4 | C5 | C6 | 178.9° | 180.0° |
| O2 | C4 | C5 | C2 | 0.8° | 0.1° |
| C4 | O2 | C3 | C2 | 0.1° | 0.0° |
| O2 | C4 | C16 | H12 | 51.8° | 77.3° |
| O2 | C4 | C16 | H13 | 67.1° | 43.2° |
| C4 | O2 | C3 | H14 | 179.8° | 180.0° |
| C5 | C4 | O2 | C3 | 0.5° | 0.0° |
| C4 | C5 | C6 | C7 | 20.9° | 16.2° |
| C4 | C5 | C6 | C2 | 177.5° | 179.9° |
| C4 | C5 | C2 | C3 | 0.9° | 0.1° |
| C4 | C5 | C2 | C1 | 179.4° | 180.0° |
| C4 | C5 | C6 | H1 | 142.1° | 103.5° |
| C4 | C5 | C6 | H2 | 100.3° | 135.9° |
| C5 | C4 | C16 | H12 | 129.2° | 103.0° |
| C5 | C4 | C16 | H13 | 111.9° | 136.5° |
| O2 | C3 | C2 | C5 | 0.6° | 0.0° |
| O2 | C3 | C2 | H14 | 180.0° | 180.0° |
| O2 | C3 | C2 | C1 | 179.6° | 180.0° |
| C7 | C6 | C5 | H1 | 121.2° | 119.7° |
| C7 | C6 | C5 | H2 | 121.2° | 119.7° |
| C7 | C6 | C5 | C2 | 161.6° | 163.8° |
| C7 | C6 | H1 | H2 | 116.2° | 120.6° |
| C6 | C7 | H3 | H4 | 119.8° | 120.1° |
| C6 | C7 | C8 | H5 | 66.8° | 50.1° |
| C6 | C5 | C2 | C3 | 178.6° | 180.0° |
| C6 | C5 | C2 | C1 | 1.6° | 0.1° |
| C5 | C6 | H1 | H2 | 116.3° | 120.6° |
| C5 | C6 | C7 | H3 | 75.9° | 169.2° |
| C5 | C6 | C7 | H4 | 164.2° | 70.7° |
| C5 | C2 | C3 | C1 | 179.8° | 179.9° |
| C5 | C2 | C1 | O4 | 8.5° | 0.1° |
| C5 | C2 | C1 | O1 | 171.3° | 180.0° |
| C2 | C5 | C6 | H1 | 40.4° | 76.5° |
| C2 | C5 | C6 | H2 | 77.2° | 44.1° |
| C5 | C2 | C3 | H14 | 179.4° | 180.0° |
| C3 | C2 | C1 | O4 | 171.2° | 180.0° |
| C3 | C2 | C1 | O1 | 9.0° | 0.1° |
| C2 | C1 | O4 | O1 | 179.8° | 179.9° |
| C1 | C2 | C3 | H14 | 0.4° | 0.0° |
| C2 | C1 | O1 | H15 | 179.8° | 180.0° |
| O4 | C1 | O1 | H15 | 0.0° | 0.1° |
| H1 | C6 | C7 | H3 | 45.3° | 49.5° |
| H1 | C6 | C7 | H4 | 74.6° | 169.6° |
| H2 | C6 | C7 | H3 | 162.8° | 71.0° |
| H2 | C6 | C7 | H4 | 43.0° | 49.0° |
| H3 | C7 | C8 | H5 | 173.1° | 69.8° |
| H4 | C7 | C8 | H5 | 53.2° | 170.1° |
| H5 | C8 | C16 | H12 | 36.9° | 170.4° |
| H5 | C8 | C16 | H13 | 155.8° | 49.9° |
| H6 | C15 | C14 | H11 | 0.3° | 0.1° |
| H8 | C11 | H9 | H10 | 120.0° | 120.0° |
