A1B6M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.36Å | 1.34Å | |
| C1 | C2 | doub | 1.39Å | 1.36Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.46Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.35Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.54Å | 1.54Å | |
| C7 | C15 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.52Å | 1.50Å | |
| C9 | O2 | sing | 1.42Å | 1.36Å | |
| C9 | C13 | sing | 1.55Å | 1.35Å | |
| O2 | C10 | sing | 1.45Å | 1.38Å | |
| C10 | C11 | sing | 1.55Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.60Å | |
| C11 | C13 | sing | 1.53Å | 1.61Å | |
| C12 | O3 | sing | 1.43Å | 1.24Å | |
| C12 | O4 | sing | 1.43Å | 1.23Å | |
| C13 | C14 | sing | 1.52Å | 1.44Å | |
| C14 | C15 | sing | 1.54Å | 1.49Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| O3 | H13 | sing | 0.97Å | 0.95Å | |
| O4 | H14 | sing | 0.97Å | 0.95Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 120.8° | 120.0° |
| O1 | C1 | C6 | 119.8° | 120.1° |
| C1 | O1 | H1 | 109.5° | 114.0° |
| C2 | C1 | C6 | 119.4° | 119.8° |
| C1 | C2 | C3 | 119.7° | 120.0° |
| C1 | C2 | H2 | 120.2° | 120.0° |
| C1 | C6 | C5 | 118.6° | 120.0° |
| C1 | C6 | C7 | 118.2° | 120.0° |
| C2 | C3 | C4 | 120.1° | 120.0° |
| C3 | C2 | H2 | 120.1° | 120.0° |
| C2 | C3 | H3 | 120.0° | 120.0° |
| C3 | C4 | C5 | 120.1° | 120.1° |
| C4 | C3 | H3 | 120.0° | 120.0° |
| C3 | C4 | H4 | 120.0° | 119.9° |
| C4 | C5 | C6 | 120.2° | 120.0° |
| C5 | C4 | H4 | 119.9° | 119.9° |
| C4 | C5 | H5 | 119.9° | 120.0° |
| C5 | C6 | C7 | 123.1° | 120.0° |
| C6 | C5 | H5 | 119.9° | 120.0° |
| C6 | C7 | C8 | 116.1° | 109.1° |
| C6 | C7 | C15 | 111.4° | 109.1° |
| C6 | C7 | H6 | 106.6° | 109.1° |
| C8 | C7 | C15 | 109.5° | 111.4° |
| C7 | C8 | C9 | 117.5° | 107.3° |
| C8 | C7 | H6 | 106.2° | 109.1° |
| C7 | C8 | H7 | 107.5° | 109.9° |
| C7 | C8 | H8 | 107.5° | 109.9° |
| C7 | C15 | C14 | 108.7° | 111.5° |
| C15 | C7 | H6 | 106.4° | 109.1° |
| C7 | C15 | H18 | 109.7° | 109.1° |
| C7 | C15 | H19 | 109.7° | 109.1° |
| C8 | C9 | O2 | 120.0° | 117.6° |
| C8 | C9 | C13 | 105.9° | 107.4° |
| C9 | C8 | H7 | 107.4° | 109.9° |
| C9 | C8 | H8 | 107.4° | 109.8° |
| C8 | C9 | H9 | 105.5° | 109.6° |
| O2 | C9 | C13 | 110.4° | 102.7° |
| C9 | O2 | C10 | 106.7° | 105.2° |
| O2 | C9 | H9 | 107.1° | 109.7° |
| C9 | C13 | C11 | 71.0° | 100.7° |
| C9 | C13 | C14 | 122.3° | 106.9° |
| C13 | C9 | H9 | 107.3° | 109.4° |
| C9 | C13 | H15 | 109.8° | 111.0° |
| O2 | C10 | C11 | 86.1° | 107.1° |
| O2 | C10 | H10 | 114.9° | 109.9° |
| O2 | C10 | H11 | 115.0° | 109.9° |
| C10 | C11 | C12 | 106.1° | 110.7° |
| C10 | C11 | C13 | 116.3° | 103.1° |
| C11 | C10 | H10 | 114.9° | 110.0° |
| C11 | C10 | H11 | 115.0° | 109.9° |
| C10 | C11 | H12 | 111.7° | 110.7° |
| C12 | C11 | C13 | 100.7° | 110.7° |
| C11 | C12 | O3 | 114.8° | 109.5° |
| C11 | C12 | O4 | 116.4° | 109.4° |
| C12 | C11 | H12 | 110.8° | 110.6° |
| C11 | C12 | H20 | 102.2° | 109.5° |
| C11 | C13 | C14 | 133.2° | 115.6° |
| C13 | C11 | H12 | 110.6° | 110.8° |
| C11 | C13 | H15 | 106.5° | 110.8° |
| O3 | C12 | O4 | 110.3° | 109.5° |
| C12 | O3 | H13 | 109.5° | 113.9° |
| O3 | C12 | H20 | 105.8° | 109.5° |
| C12 | O4 | H14 | 109.5° | 113.9° |
| O4 | C12 | H20 | 105.9° | 109.5° |
| C13 | C14 | C15 | 115.9° | 107.2° |
| C14 | C13 | H15 | 108.6° | 111.3° |
| C13 | C14 | H16 | 107.8° | 109.9° |
| C13 | C14 | H17 | 107.8° | 109.9° |
| C15 | C14 | H16 | 107.8° | 109.9° |
| C15 | C14 | H17 | 107.9° | 109.9° |
| C14 | C15 | H18 | 109.7° | 109.1° |
| C14 | C15 | H19 | 109.7° | 109.0° |
| H7 | C8 | H8 | 109.5° | 110.0° |
| H10 | C10 | H11 | 109.5° | 110.0° |
| H16 | C14 | H17 | 109.5° | 110.0° |
| H18 | C15 | H19 | 109.5° | 109.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | C6 | 178.4° | 179.8° |
| O1 | C1 | C2 | C3 | 171.7° | 180.0° |
| O1 | C1 | C6 | C5 | 162.4° | 179.7° |
| O1 | C1 | C6 | C7 | 22.6° | 0.0° |
| O1 | C1 | C2 | H2 | 8.3° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 2.4° | 0.0° |
| C2 | C1 | C6 | C5 | 15.9° | 0.6° |
| C2 | C1 | C6 | C7 | 159.1° | 179.7° |
| C2 | C1 | O1 | H1 | 180.0° | 90.0° |
| C1 | C2 | C3 | H3 | 177.6° | 180.0° |
| C6 | C1 | C2 | C3 | 6.7° | 0.3° |
| C1 | C6 | C5 | C4 | 15.8° | 0.6° |
| C1 | C6 | C5 | C7 | 174.7° | 179.7° |
| C1 | C6 | C7 | C8 | 70.2° | 48.6° |
| C1 | C6 | C7 | C15 | 56.0° | 170.6° |
| C6 | C1 | O1 | H1 | 1.7° | 90.3° |
| C6 | C1 | C2 | H2 | 173.3° | 179.7° |
| C1 | C6 | C5 | H5 | 164.1° | 179.7° |
| C1 | C6 | C7 | H6 | 171.7° | 70.4° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 2.6° | 0.1° |
| C2 | C3 | C4 | H4 | 177.4° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 6.9° | 0.4° |
| C4 | C3 | C2 | H2 | 177.6° | 180.0° |
| C3 | C4 | C5 | H5 | 173.1° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C4 | C5 | C6 | C7 | 158.9° | 179.7° |
| C5 | C4 | C3 | H3 | 177.4° | 180.0° |
| C5 | C6 | C7 | C8 | 115.0° | 131.7° |
| C5 | C6 | C7 | C15 | 118.7° | 9.7° |
| C6 | C5 | C4 | H4 | 173.1° | 179.7° |
| C5 | C6 | C7 | H6 | 3.0° | 109.3° |
| C6 | C7 | C8 | C15 | 127.2° | 120.5° |
| C6 | C7 | C8 | H6 | 118.3° | 119.1° |
| C6 | C7 | C15 | H6 | 115.8° | 119.0° |
| C6 | C7 | C8 | C9 | 172.6° | 63.1° |
| C6 | C7 | C15 | C14 | 164.9° | 65.7° |
| C7 | C6 | C5 | H5 | 21.1° | 0.0° |
| C6 | C7 | C8 | H7 | 66.3° | 56.4° |
| C6 | C7 | C8 | H8 | 51.4° | 177.5° |
| C6 | C7 | C15 | H18 | 75.2° | 173.8° |
| C6 | C7 | C15 | H19 | 45.1° | 54.7° |
| C8 | C7 | C15 | H6 | 114.4° | 120.5° |
| C7 | C8 | C9 | H7 | 121.2° | 119.5° |
| C7 | C8 | C9 | H8 | 121.2° | 119.4° |
| C7 | C8 | C9 | O2 | 101.7° | 179.6° |
| C7 | C8 | C9 | C13 | 23.9° | 64.5° |
| C8 | C7 | C15 | C14 | 35.2° | 54.8° |
| C7 | C8 | H7 | H8 | 116.4° | 121.1° |
| C7 | C8 | C9 | H9 | 137.4° | 54.3° |
| C8 | C7 | C15 | H18 | 155.0° | 65.8° |
| C8 | C7 | C15 | H19 | 84.7° | 175.2° |
| C15 | C7 | C8 | C9 | 60.2° | 57.4° |
| C7 | C15 | C14 | C13 | 14.4° | 58.0° |
| C7 | C15 | C14 | H18 | 119.9° | 120.5° |
| C7 | C15 | C14 | H19 | 119.9° | 120.5° |
| C15 | C7 | C8 | H7 | 60.9° | 176.9° |
| C15 | C7 | C8 | H8 | 178.7° | 62.0° |
| C7 | C15 | C14 | H16 | 106.5° | 61.4° |
| C7 | C15 | C14 | H17 | 135.4° | 177.4° |
| C7 | C15 | H18 | H19 | 120.4° | 119.0° |
| C8 | C9 | O2 | C13 | 123.5° | 117.6° |
| C8 | C9 | O2 | H9 | 120.1° | 126.1° |
| C8 | C9 | C13 | H9 | 112.3° | 118.9° |
| C8 | C9 | O2 | C10 | 167.6° | 162.0° |
| C8 | C9 | C13 | C11 | 164.3° | 168.7° |
| C8 | C9 | C13 | C14 | 34.6° | 70.1° |
| C9 | C8 | C7 | H6 | 54.3° | 177.9° |
| C9 | C8 | H7 | H8 | 116.3° | 121.0° |
| C8 | C9 | C13 | H15 | 94.4° | 51.4° |
| O2 | C9 | C13 | H9 | 116.4° | 116.5° |
| C9 | O2 | C10 | C11 | 16.9° | 27.0° |
| O2 | C9 | C13 | C11 | 64.4° | 44.1° |
| O2 | C9 | C13 | C14 | 165.9° | 165.3° |
| O2 | C9 | C8 | H7 | 137.1° | 61.0° |
| O2 | C9 | C8 | H8 | 19.4° | 60.2° |
| C9 | O2 | C10 | H10 | 98.8° | 92.4° |
| C9 | O2 | C10 | H11 | 132.7° | 146.4° |
| O2 | C9 | C13 | H15 | 36.9° | 73.2° |
| C13 | C9 | O2 | C10 | 68.9° | 44.4° |
| C9 | C13 | C11 | C10 | 53.4° | 26.6° |
| C9 | C13 | C11 | C12 | 167.4° | 145.0° |
| C9 | C13 | C11 | C14 | 116.9° | 114.7° |
| C9 | C13 | C11 | H15 | 105.8° | 117.5° |
| C9 | C13 | C14 | H15 | 129.5° | 121.3° |
| C9 | C13 | C14 | C15 | 58.6° | 64.7° |
| C13 | C9 | C8 | H7 | 97.3° | 176.0° |
| C13 | C9 | C8 | H8 | 145.0° | 54.9° |
| C9 | C13 | C11 | H12 | 75.4° | 91.9° |
| C9 | C13 | C14 | H16 | 62.3° | 54.7° |
| C9 | C13 | C14 | H17 | 179.5° | 175.9° |
| O2 | C10 | C11 | H10 | 115.7° | 119.4° |
| O2 | C10 | C11 | H11 | 115.8° | 119.4° |
| O2 | C10 | C11 | C12 | 134.7° | 120.1° |
| O2 | C10 | C11 | C13 | 23.8° | 1.6° |
| C10 | O2 | C9 | H9 | 47.5° | 71.9° |
| O2 | C10 | H10 | H11 | 131.2° | 121.2° |
| O2 | C10 | C11 | H12 | 104.4° | 116.9° |
| C10 | C11 | C12 | C13 | 121.6° | 113.7° |
| C10 | C11 | C12 | H12 | 121.4° | 123.1° |
| C10 | C11 | C13 | H12 | 128.8° | 118.4° |
| C10 | C11 | C12 | O3 | 52.5° | 61.5° |
| C10 | C11 | C12 | O4 | 176.4° | 58.6° |
| C10 | C11 | C13 | C14 | 170.3° | 141.3° |
| C11 | C10 | H10 | H11 | 131.2° | 121.2° |
| C10 | C11 | C13 | H15 | 52.4° | 90.9° |
| C10 | C11 | C12 | H20 | 61.5° | 178.6° |
| C12 | C11 | C13 | H12 | 117.2° | 123.1° |
| C11 | C12 | O3 | O4 | 133.9° | 120.0° |
| C11 | C12 | O3 | H20 | 111.9° | 120.0° |
| C11 | C12 | O4 | H20 | 112.8° | 120.0° |
| C12 | C11 | C13 | C14 | 75.7° | 100.2° |
| C12 | C11 | C10 | H10 | 109.5° | 120.5° |
| C12 | C11 | C10 | H11 | 18.9° | 0.7° |
| C11 | C12 | O3 | H13 | 180.0° | 60.0° |
| C11 | C12 | O4 | H14 | 180.0° | 180.0° |
| C12 | C11 | C13 | H15 | 61.7° | 27.5° |
| C13 | C11 | C12 | O3 | 174.1° | 175.2° |
| C13 | C11 | C12 | O4 | 54.9° | 55.1° |
| C11 | C13 | C14 | H15 | 136.7° | 127.5° |
| C11 | C13 | C14 | C15 | 152.4° | 175.9° |
| C11 | C13 | C9 | H9 | 52.0° | 72.3° |
| C13 | C11 | C10 | H10 | 139.5° | 121.0° |
| C13 | C11 | C10 | H11 | 92.0° | 117.8° |
| C11 | C13 | C14 | H16 | 31.4° | 56.5° |
| C11 | C13 | C14 | H17 | 86.7° | 64.7° |
| C13 | C11 | C12 | H20 | 60.0° | 64.8° |
| O3 | C12 | O4 | H20 | 114.1° | 120.0° |
| O3 | C12 | C11 | H12 | 68.9° | 61.6° |
| O3 | C12 | O4 | H14 | 46.9° | 60.0° |
| O4 | C12 | C11 | H12 | 62.1° | 178.3° |
| O4 | C12 | O3 | H13 | 46.1° | 60.0° |
| C13 | C14 | C15 | H16 | 120.9° | 119.4° |
| C13 | C14 | C15 | H17 | 120.9° | 119.4° |
| C14 | C13 | C9 | H9 | 77.7° | 48.8° |
| C14 | C13 | C11 | H12 | 41.5° | 22.9° |
| C13 | C14 | H16 | H17 | 117.1° | 121.1° |
| C13 | C14 | C15 | H18 | 105.4° | 62.6° |
| C13 | C14 | C15 | H19 | 134.3° | 178.5° |
| C14 | C15 | C7 | H6 | 79.2° | 175.2° |
| C15 | C14 | C13 | H15 | 70.9° | 56.6° |
| C15 | C14 | H16 | H17 | 117.1° | 121.2° |
| C14 | C15 | H18 | H19 | 120.4° | 119.0° |
| H2 | C2 | C3 | H3 | 2.4° | 0.0° |
| H3 | C3 | C4 | H4 | 2.6° | 0.0° |
| H4 | C4 | C5 | H5 | 6.9° | 0.0° |
| H6 | C7 | C8 | H7 | 175.4° | 62.7° |
| H6 | C7 | C8 | H8 | 66.8° | 58.5° |
| H6 | C7 | C15 | H18 | 40.6° | 54.7° |
| H6 | C7 | C15 | H19 | 160.9° | 64.3° |
| H7 | C8 | C9 | H9 | 16.2° | 65.2° |
| H8 | C8 | C9 | H9 | 101.5° | 173.7° |
| H9 | C9 | C13 | H15 | 153.3° | 170.3° |
| H10 | C10 | C11 | H12 | 11.3° | 2.5° |
| H11 | C10 | C11 | H12 | 139.8° | 123.8° |
| H12 | C11 | C13 | H15 | 178.8° | 150.6° |
| H12 | C11 | C12 | H20 | 177.0° | 58.4° |
| H13 | O3 | C12 | H20 | 68.1° | 180.0° |
| H14 | O4 | C12 | H20 | 67.2° | 60.1° |
| H15 | C13 | C14 | H16 | 168.2° | 176.0° |
| H15 | C13 | C14 | H17 | 50.0° | 62.8° |
| H16 | C14 | C15 | H18 | 133.7° | 178.1° |
| H16 | C14 | C15 | H19 | 13.4° | 59.1° |
| H17 | C14 | C15 | H18 | 15.5° | 56.9° |
| H17 | C14 | C15 | H19 | 104.8° | 62.1° |
