A9X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | sing | 1.53Å | 1.54Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C13 | C16 | sing | 1.51Å | 1.54Å | |
| C12 | C11 | sing | 1.51Å | 1.51Å | |
| C16 | O17 | doub | 1.21Å | 1.27Å | |
| C16 | O18 | sing | 1.34Å | 1.30Å | |
| C11 | O19 | doub | 1.21Å | 1.18Å | |
| C11 | C10 | sing | 1.41Å | 1.51Å | |
| C20 | C10 | doub | 1.35Å | 1.43Å | Aromatic |
| C20 | C21 | sing | 1.45Å | 1.51Å | Aromatic |
| C10 | SE09 | sing | 1.98Å | 1.87Å | Aromatic |
| C01 | O02 | sing | 1.43Å | 1.39Å | |
| C22 | C21 | doub | 1.42Å | 1.40Å | Aromatic |
| C22 | C03 | sing | 1.37Å | 1.40Å | Aromatic |
| C21 | C08 | sing | 1.41Å | 1.43Å | Aromatic |
| O02 | C03 | sing | 1.36Å | 1.38Å | |
| C03 | C04 | doub | 1.40Å | 1.39Å | Aromatic |
| SE09 | C08 | sing | 1.97Å | 1.87Å | Aromatic |
| C08 | C07 | doub | 1.36Å | 1.39Å | Aromatic |
| C04 | C07 | sing | 1.39Å | 1.42Å | Aromatic |
| C04 | O05 | sing | 1.36Å | 1.40Å | |
| O05 | C06 | sing | 1.43Å | 1.40Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C22 | H6 | sing | 1.08Å | 1.08Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C06 | H10 | sing | 1.09Å | 1.10Å | |
| C06 | H11 | sing | 1.09Å | 1.10Å | |
| C06 | H12 | sing | 1.09Å | 1.10Å | |
| C07 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| O18 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C13 | 108.0° | 109.5° |
| C14 | C15 | H2 | 109.5° | 109.5° |
| C14 | C15 | H3 | 109.5° | 109.5° |
| C14 | C15 | H4 | 109.5° | 109.4° |
| C15 | C14 | H16 | 109.8° | 109.4° |
| C15 | C14 | H17 | 109.8° | 109.5° |
| C14 | C13 | C12 | 111.2° | 109.5° |
| C14 | C13 | C16 | 110.8° | 109.5° |
| C14 | C13 | H1 | 105.3° | 109.5° |
| C13 | C14 | H16 | 109.9° | 109.5° |
| C13 | C14 | H17 | 109.8° | 109.5° |
| C12 | C13 | C16 | 118.2° | 109.4° |
| C13 | C12 | C11 | 114.0° | 109.5° |
| C12 | C13 | H1 | 105.1° | 109.4° |
| C13 | C12 | H14 | 108.3° | 109.5° |
| C13 | C12 | H15 | 108.3° | 109.5° |
| C13 | C16 | O17 | 114.5° | 120.0° |
| C13 | C16 | O18 | 126.4° | 120.0° |
| C16 | C13 | H1 | 105.1° | 109.5° |
| C12 | C11 | O19 | 120.7° | 120.0° |
| C12 | C11 | C10 | 122.5° | 120.0° |
| C11 | C12 | H14 | 108.3° | 109.5° |
| C11 | C12 | H15 | 108.3° | 109.5° |
| O17 | C16 | O18 | 118.9° | 120.0° |
| C16 | O18 | H18 | 109.5° | 117.0° |
| O19 | C11 | C10 | 116.8° | 120.0° |
| C11 | C10 | C20 | 130.5° | 128.6° |
| C11 | C10 | SE09 | 120.0° | 128.6° |
| C10 | C20 | C21 | 112.6° | 123.3° |
| C20 | C10 | SE09 | 109.5° | 102.7° |
| C10 | C20 | H5 | 123.7° | 118.3° |
| C20 | C21 | C22 | 123.3° | 126.3° |
| C20 | C21 | C08 | 117.3° | 117.8° |
| C21 | C20 | H5 | 123.7° | 118.4° |
| C10 | SE09 | C08 | 93.5° | 92.5° |
| C01 | O02 | C03 | 110.3° | 117.0° |
| O02 | C01 | H7 | 109.5° | 109.5° |
| O02 | C01 | H8 | 109.4° | 109.5° |
| O02 | C01 | H9 | 109.5° | 109.5° |
| C21 | C22 | C03 | 119.6° | 121.1° |
| C22 | C21 | C08 | 119.5° | 115.8° |
| C21 | C22 | H6 | 120.2° | 119.4° |
| C22 | C03 | O02 | 121.9° | 119.4° |
| C22 | C03 | C04 | 120.8° | 121.1° |
| C03 | C22 | H6 | 120.2° | 119.4° |
| C21 | C08 | SE09 | 107.1° | 103.7° |
| C21 | C08 | C07 | 121.0° | 123.1° |
| O02 | C03 | C04 | 117.3° | 119.5° |
| C03 | C04 | C07 | 120.3° | 118.8° |
| C03 | C04 | O05 | 118.7° | 120.6° |
| SE09 | C08 | C07 | 131.9° | 133.2° |
| C08 | C07 | C04 | 118.8° | 120.0° |
| C08 | C07 | H13 | 120.6° | 120.0° |
| C07 | C04 | O05 | 121.0° | 120.6° |
| C04 | C07 | H13 | 120.6° | 120.0° |
| C04 | O05 | C06 | 111.3° | 117.0° |
| O05 | C06 | H10 | 109.5° | 109.5° |
| O05 | C06 | H11 | 109.5° | 109.4° |
| O05 | C06 | H12 | 109.5° | 109.5° |
| H2 | C15 | H3 | 109.5° | 109.5° |
| H2 | C15 | H4 | 109.4° | 109.5° |
| H3 | C15 | H4 | 109.5° | 109.4° |
| H7 | C01 | H8 | 109.5° | 109.4° |
| H7 | C01 | H9 | 109.4° | 109.4° |
| H8 | C01 | H9 | 109.5° | 109.5° |
| H10 | C06 | H11 | 109.4° | 109.5° |
| H10 | C06 | H12 | 109.5° | 109.5° |
| H11 | C06 | H12 | 109.5° | 109.4° |
| H14 | C12 | H15 | 109.5° | 109.4° |
| H16 | C14 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | H16 | 119.7° | 120.0° |
| C15 | C14 | C13 | H17 | 119.7° | 120.0° |
| C15 | C14 | C13 | C12 | 160.5° | 175.0° |
| C15 | C14 | C13 | C16 | 65.9° | 65.0° |
| C15 | C14 | C13 | H1 | 47.2° | 55.0° |
| C14 | C15 | H2 | H3 | 120.0° | 120.0° |
| C14 | C15 | H2 | H4 | 120.0° | 120.0° |
| C14 | C15 | H3 | H4 | 120.0° | 119.9° |
| C15 | C14 | H16 | H17 | 120.7° | 120.0° |
| C14 | C13 | C12 | C16 | 129.8° | 120.0° |
| C14 | C13 | C12 | H1 | 113.5° | 120.0° |
| C14 | C13 | C16 | H1 | 113.3° | 120.0° |
| C14 | C13 | C12 | C11 | 119.4° | 65.0° |
| C14 | C13 | C16 | O17 | 141.5° | 120.0° |
| C14 | C13 | C16 | O18 | 33.6° | 60.0° |
| C13 | C14 | C15 | H2 | 180.0° | 60.0° |
| C13 | C14 | C15 | H3 | 60.0° | 180.0° |
| C13 | C14 | C15 | H4 | 60.0° | 60.1° |
| C14 | C13 | C12 | H14 | 1.3° | 175.0° |
| C14 | C13 | C12 | H15 | 120.0° | 55.0° |
| C13 | C14 | H16 | H17 | 120.7° | 120.0° |
| C12 | C13 | C16 | H1 | 116.8° | 120.0° |
| C13 | C12 | C11 | H14 | 120.7° | 120.0° |
| C13 | C12 | C11 | H15 | 120.7° | 120.1° |
| C12 | C13 | C16 | O17 | 88.5° | 0.0° |
| C12 | C13 | C16 | O18 | 96.4° | 180.0° |
| C13 | C12 | C11 | O19 | 79.4° | 0.0° |
| C13 | C12 | C11 | C10 | 102.0° | 180.0° |
| C13 | C12 | H14 | H15 | 118.0° | 120.0° |
| C12 | C13 | C14 | H16 | 79.7° | 55.0° |
| C12 | C13 | C14 | H17 | 40.8° | 65.0° |
| C16 | C13 | C12 | C11 | 10.4° | 175.0° |
| C13 | C16 | O17 | O18 | 175.5° | 180.0° |
| C16 | C13 | C12 | H14 | 131.1° | 55.0° |
| C16 | C13 | C12 | H15 | 110.3° | 65.0° |
| C16 | C13 | C14 | H16 | 53.8° | 175.0° |
| C16 | C13 | C14 | H17 | 174.3° | 55.0° |
| C13 | C16 | O18 | H18 | 174.9° | 180.0° |
| C12 | C11 | O19 | C10 | 178.7° | 180.0° |
| C12 | C11 | C10 | C20 | 21.0° | 0.3° |
| C12 | C11 | C10 | SE09 | 161.1° | 180.0° |
| C11 | C12 | C13 | H1 | 127.2° | 55.0° |
| C11 | C12 | H14 | H15 | 118.0° | 120.0° |
| O17 | C16 | C13 | H1 | 28.3° | 120.0° |
| O17 | C16 | O18 | H18 | 0.0° | 0.0° |
| O18 | C16 | C13 | H1 | 146.8° | 60.0° |
| O19 | C11 | C10 | C20 | 160.3° | 179.7° |
| O19 | C11 | C10 | SE09 | 17.6° | 0.0° |
| O19 | C11 | C12 | H14 | 41.3° | 120.0° |
| O19 | C11 | C12 | H15 | 160.0° | 120.0° |
| C11 | C10 | C20 | SE09 | 178.1° | 179.8° |
| C11 | C10 | C20 | C21 | 178.3° | 179.8° |
| C11 | C10 | SE09 | C08 | 178.8° | 179.8° |
| C11 | C10 | C20 | H5 | 1.7° | 0.3° |
| C10 | C11 | C12 | H14 | 137.4° | 60.0° |
| C10 | C11 | C12 | H15 | 18.7° | 60.0° |
| C10 | C20 | C21 | H5 | 180.0° | 179.9° |
| C10 | C20 | C21 | C22 | 178.4° | 180.0° |
| C10 | C20 | C21 | C08 | 0.2° | 0.1° |
| C20 | C10 | SE09 | C08 | 0.4° | 0.0° |
| C21 | C20 | C10 | SE09 | 0.2° | 0.0° |
| C20 | C21 | C22 | C08 | 178.6° | 179.9° |
| C20 | C21 | C22 | C03 | 179.3° | 179.9° |
| C20 | C21 | C08 | SE09 | 0.5° | 0.1° |
| C20 | C21 | C08 | C07 | 179.2° | 180.0° |
| C20 | C21 | C22 | H6 | 0.7° | 0.0° |
| C10 | SE09 | C08 | C21 | 0.5° | 0.0° |
| C10 | SE09 | C08 | C07 | 179.0° | 180.0° |
| SE09 | C10 | C20 | H5 | 179.8° | 180.0° |
| C01 | O02 | C03 | C22 | 6.3° | 0.0° |
| C01 | O02 | C03 | C04 | 174.0° | 179.9° |
| O02 | C01 | H7 | H8 | 120.0° | 120.0° |
| O02 | C01 | H7 | H9 | 120.0° | 120.0° |
| O02 | C01 | H8 | H9 | 120.0° | 120.0° |
| C21 | C22 | C03 | H6 | 180.0° | 180.0° |
| C21 | C22 | C03 | O02 | 178.2° | 180.0° |
| C21 | C22 | C03 | C04 | 2.1° | 0.1° |
| C22 | C21 | C08 | SE09 | 178.1° | 180.0° |
| C22 | C21 | C08 | C07 | 0.5° | 0.1° |
| C22 | C21 | C20 | H5 | 1.6° | 0.1° |
| C03 | C22 | C21 | C08 | 2.2° | 0.0° |
| C22 | C03 | O02 | C04 | 179.7° | 179.9° |
| C22 | C03 | C04 | C07 | 0.5° | 0.1° |
| C22 | C03 | C04 | O05 | 179.4° | 180.0° |
| C21 | C08 | SE09 | C07 | 178.4° | 180.0° |
| C21 | C08 | C07 | C04 | 1.2° | 0.1° |
| C08 | C21 | C20 | H5 | 179.8° | 180.0° |
| C08 | C21 | C22 | H6 | 177.8° | 180.0° |
| C21 | C08 | C07 | H13 | 178.8° | 180.0° |
| O02 | C03 | C04 | C07 | 179.8° | 180.0° |
| O02 | C03 | C04 | O05 | 0.3° | 0.1° |
| O02 | C03 | C22 | H6 | 1.9° | 0.0° |
| C03 | O02 | C01 | H7 | 180.0° | 180.0° |
| C03 | O02 | C01 | H8 | 60.0° | 60.0° |
| C03 | O02 | C01 | H9 | 60.0° | 60.0° |
| C03 | C04 | C07 | C08 | 1.2° | 0.1° |
| C03 | C04 | C07 | O05 | 179.9° | 179.9° |
| C03 | C04 | O05 | C06 | 178.6° | 180.0° |
| C04 | C03 | C22 | H6 | 177.9° | 179.9° |
| C03 | C04 | C07 | H13 | 178.8° | 180.0° |
| SE09 | C08 | C07 | C04 | 179.4° | 179.9° |
| SE09 | C08 | C07 | H13 | 0.6° | 0.0° |
| C08 | C07 | C04 | H13 | 180.0° | 179.9° |
| C08 | C07 | C04 | O05 | 178.9° | 180.0° |
| C07 | C04 | O05 | C06 | 1.3° | 0.0° |
| C04 | O05 | C06 | H10 | 180.0° | 60.0° |
| C04 | O05 | C06 | H11 | 60.0° | 180.0° |
| C04 | O05 | C06 | H12 | 60.0° | 60.1° |
| O05 | C04 | C07 | H13 | 1.1° | 0.0° |
| O05 | C06 | H10 | H11 | 120.0° | 120.0° |
| O05 | C06 | H10 | H12 | 120.0° | 120.1° |
| O05 | C06 | H11 | H12 | 120.0° | 120.0° |
| H1 | C13 | C12 | H14 | 112.2° | 65.0° |
| H1 | C13 | C12 | H15 | 6.5° | 175.0° |
| H1 | C13 | C14 | H16 | 166.9° | 65.0° |
| H1 | C13 | C14 | H17 | 72.6° | 175.0° |
| H2 | C15 | H3 | H4 | 120.0° | 120.0° |
| H2 | C15 | C14 | H16 | 60.3° | 60.0° |
| H2 | C15 | C14 | H17 | 60.2° | NaN° |
| H3 | C15 | C14 | H16 | 59.8° | 60.0° |
| H3 | C15 | C14 | H17 | 179.7° | 60.0° |
| H4 | C15 | C14 | H16 | 179.8° | 179.9° |
| H4 | C15 | C14 | H17 | 59.7° | 60.0° |
| H7 | C01 | H8 | H9 | 120.0° | 120.0° |
| H10 | C06 | H11 | H12 | 120.0° | 120.0° |
