A1B6G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C1 | doub | 1.22Å | 1.21Å | |
| O1 | C1 | sing | 1.35Å | 1.20Å | |
| C1 | C2 | sing | 1.47Å | 1.44Å | |
| C2 | C3 | doub | 1.37Å | 1.35Å | Aromatic |
| C2 | C5 | sing | 1.46Å | 1.41Å | Aromatic |
| C3 | O3 | sing | 1.34Å | 1.36Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.47Å | |
| C5 | C4 | doub | 1.34Å | 1.32Å | Aromatic |
| C6 | C7 | sing | 1.53Å | 1.50Å | |
| O3 | C4 | sing | 1.34Å | 1.37Å | Aromatic |
| C4 | C16 | sing | 1.51Å | 1.48Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C16 | C8 | sing | 1.53Å | 1.54Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| BR1 | C10 | sing | 1.89Å | 1.90Å | |
| O4 | C15 | sing | 1.43Å | 1.42Å | |
| O4 | C14 | sing | 1.36Å | 1.37Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.09Å | 1.10Å | |
| C16 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| O1 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | O1 | 120.8° | 120.0° |
| O2 | C1 | C2 | 118.0° | 120.1° |
| O1 | C1 | C2 | 121.3° | 119.9° |
| C1 | O1 | H15 | 109.5° | 117.0° |
| C1 | C2 | C3 | 124.2° | 127.4° |
| C1 | C2 | C5 | 129.1° | 127.3° |
| C3 | C2 | C5 | 106.7° | 105.3° |
| C2 | C3 | O3 | 109.7° | 108.4° |
| C2 | C3 | H9 | 125.2° | 125.8° |
| C2 | C5 | C6 | 132.6° | 128.5° |
| C2 | C5 | C4 | 106.9° | 106.5° |
| C3 | O3 | C4 | 105.9° | 110.9° |
| O3 | C3 | H9 | 125.1° | 125.8° |
| C6 | C5 | C4 | 120.5° | 125.0° |
| C5 | C6 | C7 | 118.4° | 108.4° |
| C5 | C6 | H10 | 107.2° | 109.6° |
| C5 | C6 | H11 | 107.2° | 109.7° |
| C5 | C4 | O3 | 110.8° | 108.8° |
| C5 | C4 | C16 | 125.1° | 123.6° |
| C6 | C7 | C8 | 114.8° | 109.3° |
| C7 | C6 | H10 | 107.2° | 109.7° |
| C7 | C6 | H11 | 107.2° | 109.7° |
| C6 | C7 | H12 | 108.1° | 109.5° |
| C6 | C7 | H13 | 108.2° | 109.5° |
| O3 | C4 | C16 | 124.1° | 127.5° |
| C4 | C16 | C8 | 109.2° | 108.4° |
| C4 | C16 | H2 | 109.5° | 109.6° |
| C4 | C16 | H3 | 109.5° | 109.9° |
| C7 | C8 | C16 | 113.7° | 109.6° |
| C7 | C8 | C9 | 108.7° | 109.4° |
| C8 | C7 | H12 | 108.1° | 109.5° |
| C8 | C7 | H13 | 108.1° | 109.5° |
| C7 | C8 | H14 | 107.3° | 109.4° |
| C16 | C8 | C9 | 112.4° | 109.4° |
| C8 | C16 | H2 | 109.6° | 109.6° |
| C8 | C16 | H3 | 109.5° | 109.6° |
| C16 | C8 | H14 | 107.1° | 109.5° |
| C8 | C9 | C10 | 121.0° | 120.0° |
| C8 | C9 | C14 | 120.3° | 120.1° |
| C9 | C8 | H14 | 107.3° | 109.5° |
| BR1 | C10 | C9 | 121.3° | 120.0° |
| BR1 | C10 | C11 | 117.4° | 120.0° |
| C15 | O4 | C14 | 117.8° | 117.0° |
| O4 | C15 | H4 | 109.5° | 109.5° |
| O4 | C15 | H5 | 109.4° | 109.4° |
| O4 | C15 | H6 | 109.5° | 109.4° |
| O4 | C14 | C9 | 116.2° | 120.1° |
| O4 | C14 | C13 | 123.4° | 120.0° |
| C10 | C9 | C14 | 118.6° | 119.9° |
| C9 | C10 | C11 | 121.3° | 120.0° |
| C9 | C14 | C13 | 120.4° | 119.9° |
| C10 | C11 | C12 | 119.2° | 120.1° |
| C10 | C11 | H7 | 120.4° | 119.9° |
| C14 | C13 | C12 | 119.4° | 119.9° |
| C14 | C13 | H1 | 120.3° | 120.1° |
| C11 | C12 | C13 | 121.2° | 120.1° |
| C12 | C11 | H7 | 120.4° | 120.0° |
| C11 | C12 | H8 | 119.4° | 120.0° |
| C12 | C13 | H1 | 120.3° | 120.0° |
| C13 | C12 | H8 | 119.4° | 119.9° |
| H2 | C16 | H3 | 109.4° | 109.6° |
| H4 | C15 | H5 | 109.4° | 109.5° |
| H4 | C15 | H6 | 109.4° | 109.5° |
| H5 | C15 | H6 | 109.5° | 109.5° |
| H10 | C6 | H11 | 109.4° | 109.8° |
| H12 | C7 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | O1 | C2 | 179.1° | 180.0° |
| O2 | C1 | C2 | C3 | 18.1° | 180.0° |
| O2 | C1 | C2 | C5 | 161.6° | 0.1° |
| O2 | C1 | O1 | H15 | 0.0° | 0.0° |
| O1 | C1 | C2 | C3 | 161.0° | 0.0° |
| O1 | C1 | C2 | C5 | 19.2° | 180.0° |
| C1 | C2 | C3 | C5 | 179.8° | 179.9° |
| C1 | C2 | C3 | O3 | 179.9° | 179.9° |
| C1 | C2 | C5 | C6 | 0.4° | 0.2° |
| C1 | C2 | C5 | C4 | 179.8° | 180.0° |
| C1 | C2 | C3 | H9 | 0.0° | 0.1° |
| C2 | C1 | O1 | H15 | 179.2° | 180.0° |
| C2 | C3 | O3 | H9 | 180.0° | 180.0° |
| C3 | C2 | C5 | C6 | 179.8° | 179.9° |
| C3 | C2 | C5 | C4 | 0.0° | 0.0° |
| C2 | C3 | O3 | C4 | 0.2° | 0.0° |
| C5 | C2 | C3 | O3 | 0.1° | 0.0° |
| C2 | C5 | C6 | C4 | 179.7° | 179.8° |
| C2 | C5 | C6 | C7 | 169.1° | 163.7° |
| C2 | C5 | C4 | O3 | 0.1° | 0.0° |
| C2 | C5 | C4 | C16 | 179.9° | 179.9° |
| C5 | C2 | C3 | H9 | 179.8° | 180.0° |
| C2 | C5 | C6 | H10 | 47.9° | 76.6° |
| C2 | C5 | C6 | H11 | 69.6° | 44.0° |
| C3 | O3 | C4 | C5 | 0.2° | 0.0° |
| C3 | O3 | C4 | C16 | 180.0° | 179.9° |
| C5 | C6 | C7 | H10 | 121.3° | 119.6° |
| C5 | C6 | C7 | H11 | 121.3° | 119.7° |
| C6 | C5 | C4 | O3 | 179.7° | 179.9° |
| C6 | C5 | C4 | C16 | 0.1° | 0.2° |
| C5 | C6 | C7 | C8 | 10.2° | 49.2° |
| C5 | C6 | H10 | H11 | 115.9° | 120.5° |
| C5 | C6 | C7 | H12 | 130.9° | 169.2° |
| C5 | C6 | C7 | H13 | 110.6° | 70.7° |
| C4 | C5 | C6 | C7 | 11.1° | 16.1° |
| C5 | C4 | O3 | C16 | 179.8° | 179.9° |
| C5 | C4 | C16 | C8 | 29.8° | 16.9° |
| C5 | C4 | C16 | H2 | 90.2° | 102.8° |
| C5 | C4 | C16 | H3 | 149.8° | 136.7° |
| C4 | C5 | C6 | H10 | 132.4° | 103.6° |
| C4 | C5 | C6 | H11 | 110.2° | 135.8° |
| C6 | C7 | C8 | H12 | 120.8° | 119.9° |
| C6 | C7 | C8 | H13 | 120.8° | 119.9° |
| C6 | C7 | C8 | C16 | 40.4° | 69.9° |
| C6 | C7 | C8 | C9 | 166.4° | 170.1° |
| C7 | C6 | H10 | H11 | 116.0° | 120.6° |
| C6 | C7 | H12 | H13 | 117.6° | 120.0° |
| C6 | C7 | C8 | H14 | 77.8° | 50.2° |
| O3 | C4 | C16 | C8 | 150.4° | 163.0° |
| O3 | C4 | C16 | H2 | 89.6° | 77.4° |
| O3 | C4 | C16 | H3 | 30.5° | 43.2° |
| C4 | O3 | C3 | H9 | 179.8° | 180.0° |
| C4 | C16 | C8 | C7 | 48.7° | 50.2° |
| C4 | C16 | C8 | H2 | 120.0° | 119.7° |
| C4 | C16 | C8 | H3 | 120.0° | 119.9° |
| C4 | C16 | C8 | C9 | 172.7° | 170.2° |
| C4 | C16 | H2 | H3 | 120.1° | 120.7° |
| C4 | C16 | C8 | H14 | 69.7° | 69.8° |
| C7 | C8 | C16 | C9 | 124.0° | 120.0° |
| C7 | C8 | C16 | H14 | 118.4° | 120.1° |
| C7 | C8 | C9 | H14 | 115.8° | 119.9° |
| C7 | C8 | C9 | C10 | 120.7° | 121.5° |
| C7 | C8 | C9 | C14 | 56.8° | 57.7° |
| C7 | C8 | C16 | H2 | 71.3° | 69.4° |
| C7 | C8 | C16 | H3 | 168.7° | 170.2° |
| C8 | C7 | C6 | H10 | 111.1° | 70.5° |
| C8 | C7 | C6 | H11 | 131.4° | 168.9° |
| C8 | C7 | H12 | H13 | 117.6° | 120.1° |
| C16 | C8 | C9 | H14 | 117.5° | 120.0° |
| C16 | C8 | C9 | C10 | 112.6° | 118.4° |
| C16 | C8 | C9 | C14 | 70.0° | 62.4° |
| C8 | C16 | H2 | H3 | 120.1° | 120.4° |
| C16 | C8 | C7 | H12 | 161.2° | 170.2° |
| C16 | C8 | C7 | H13 | 80.4° | 50.0° |
| C8 | C9 | C10 | BR1 | 1.9° | 0.0° |
| C8 | C9 | C14 | O4 | 1.6° | 0.3° |
| C8 | C9 | C10 | C14 | 177.5° | 179.2° |
| C8 | C9 | C10 | C11 | 179.0° | 180.0° |
| C8 | C9 | C14 | C13 | 178.9° | 179.7° |
| C9 | C8 | C16 | H2 | 52.7° | 50.6° |
| C9 | C8 | C16 | H3 | 67.3° | 69.9° |
| C9 | C8 | C7 | H12 | 72.8° | 50.2° |
| C9 | C8 | C7 | H13 | 45.6° | 69.9° |
| BR1 | C10 | C9 | C11 | 179.2° | 180.0° |
| BR1 | C10 | C9 | C14 | 179.3° | 179.2° |
| BR1 | C10 | C11 | C12 | 179.9° | 179.5° |
| BR1 | C10 | C11 | H7 | 0.1° | 0.5° |
| C15 | O4 | C14 | C9 | 161.8° | 180.0° |
| C15 | O4 | C14 | C13 | 18.7° | 0.0° |
| O4 | C15 | H4 | H5 | 120.0° | 120.0° |
| O4 | C15 | H4 | H6 | 120.0° | 120.0° |
| O4 | C15 | H5 | H6 | 120.0° | 119.9° |
| O4 | C14 | C9 | C10 | 179.1° | 179.5° |
| O4 | C14 | C9 | C13 | 179.5° | 180.0° |
| O4 | C14 | C13 | C12 | 179.9° | 179.9° |
| O4 | C14 | C13 | H1 | 0.2° | 0.3° |
| C14 | O4 | C15 | H4 | 180.0° | 180.0° |
| C14 | O4 | C15 | H5 | 60.0° | 60.0° |
| C14 | O4 | C15 | H6 | 60.0° | 60.0° |
| C10 | C9 | C14 | C13 | 1.4° | 0.5° |
| C9 | C10 | C11 | C12 | 0.9° | 0.5° |
| C9 | C10 | C11 | H7 | 179.1° | 179.5° |
| C10 | C9 | C8 | H14 | 4.9° | 1.6° |
| C14 | C9 | C10 | C11 | 1.5° | 0.8° |
| C9 | C14 | C13 | C12 | 0.7° | 0.1° |
| C9 | C14 | C13 | H1 | 179.3° | 179.7° |
| C14 | C9 | C8 | H14 | 172.5° | 177.6° |
| C10 | C11 | C12 | H7 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C10 | C11 | C12 | H8 | 179.9° | 180.0° |
| C14 | C13 | C12 | C11 | 0.1° | 0.3° |
| C14 | C13 | C12 | H1 | 180.0° | 179.6° |
| C14 | C13 | C12 | H8 | 180.0° | 179.7° |
| C11 | C12 | C13 | H8 | 180.0° | 179.9° |
| C11 | C12 | C13 | H1 | 179.9° | 179.9° |
| C13 | C12 | C11 | H7 | 179.9° | 179.9° |
| H1 | C13 | C12 | H8 | 0.1° | 0.1° |
| H2 | C16 | C8 | H14 | 170.3° | 170.5° |
| H3 | C16 | C8 | H14 | 50.3° | 50.1° |
| H4 | C15 | H5 | H6 | 120.0° | 120.0° |
| H7 | C11 | C12 | H8 | 0.1° | 0.0° |
| H10 | C6 | C7 | H12 | 9.6° | 49.5° |
| H10 | C6 | C7 | H13 | 128.1° | 169.6° |
| H11 | C6 | C7 | H12 | 107.8° | 71.1° |
| H11 | C6 | C7 | H13 | 10.7° | 49.0° |
| H12 | C7 | C8 | H14 | 42.9° | 69.7° |
| H13 | C7 | C8 | H14 | 161.4° | 170.1° |
