A1IUX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.55Å | |
| C01 | C08 | sing | 1.51Å | 1.51Å | |
| C04 | C03 | sing | 1.52Å | 1.52Å | |
| C04 | C05 | sing | 1.51Å | 1.52Å | |
| C02 | C03 | sing | 1.54Å | 1.52Å | |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.47Å | 1.45Å | Aromatic |
| C08 | C12 | doub | 1.35Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C05 | C07 | sing | 1.46Å | 1.47Å | |
| C05 | O06 | doub | 1.21Å | 1.23Å | |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| F21 | C19 | sing | 1.40Å | 1.33Å | |
| C13 | C12 | sing | 1.48Å | 1.47Å | |
| C13 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
| C07 | C09 | doub | 1.37Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | N11 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.51Å | 1.54Å | |
| C19 | F20 | sing | 1.40Å | 1.35Å | |
| C19 | F22 | sing | 1.40Å | 1.35Å | |
| C09 | N11 | sing | 1.35Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.51Å | 1.49Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C02 | H7 | sing | 1.09Å | 1.10Å | |
| C02 | H8 | sing | 1.09Å | 1.10Å | |
| C03 | H9 | sing | 1.09Å | 1.10Å | |
| C03 | H10 | sing | 1.09Å | 1.10Å | |
| C04 | H11 | sing | 1.09Å | 1.10Å | |
| C04 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| N11 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C08 | 115.7° | 108.7° |
| C01 | C02 | C03 | 114.7° | 111.6° |
| C02 | C01 | H5 | 107.9° | 109.6° |
| C02 | C01 | H6 | 107.9° | 109.6° |
| C01 | C02 | H7 | 108.1° | 109.1° |
| C01 | C02 | H8 | 108.1° | 109.1° |
| C01 | C08 | C07 | 122.7° | 124.9° |
| C01 | C08 | C12 | 130.3° | 129.1° |
| C08 | C01 | H5 | 107.9° | 109.7° |
| C08 | C01 | H6 | 107.9° | 109.6° |
| C03 | C04 | C05 | 113.4° | 110.3° |
| C04 | C03 | C02 | 112.5° | 109.9° |
| C04 | C03 | H9 | 108.7° | 109.4° |
| C04 | C03 | H10 | 108.7° | 109.3° |
| C03 | C04 | H11 | 108.5° | 109.3° |
| C03 | C04 | H12 | 108.5° | 109.3° |
| C04 | C05 | C07 | 122.8° | 117.0° |
| C04 | C05 | O06 | 118.1° | 121.5° |
| C05 | C04 | H11 | 108.5° | 109.3° |
| C05 | C04 | H12 | 108.5° | 109.3° |
| C03 | C02 | H7 | 108.2° | 109.0° |
| C03 | C02 | H8 | 108.1° | 109.0° |
| C02 | C03 | H9 | 108.7° | 109.4° |
| C02 | C03 | H10 | 108.7° | 109.4° |
| C14 | C15 | C16 | 120.0° | 120.2° |
| C15 | C14 | C13 | 121.7° | 119.9° |
| C15 | C14 | H1 | 119.2° | 120.1° |
| C14 | C15 | H13 | 120.0° | 120.0° |
| C15 | C16 | C17 | 119.6° | 120.3° |
| C16 | C15 | H13 | 120.0° | 119.9° |
| C15 | C16 | H14 | 120.2° | 119.9° |
| C07 | C08 | C12 | 107.0° | 106.0° |
| C08 | C07 | C05 | 122.0° | 121.5° |
| C08 | C07 | C09 | 108.0° | 106.7° |
| C08 | C12 | C13 | 132.3° | 125.6° |
| C08 | C12 | N11 | 108.0° | 108.8° |
| C14 | C13 | C12 | 117.1° | 120.1° |
| C14 | C13 | C18 | 117.4° | 119.7° |
| C13 | C14 | H1 | 119.2° | 120.1° |
| C07 | C05 | O06 | 119.1° | 121.5° |
| C05 | C07 | C09 | 130.0° | 131.8° |
| C16 | C17 | C18 | 120.3° | 120.1° |
| C17 | C16 | H14 | 120.2° | 119.8° |
| C16 | C17 | H15 | 119.8° | 119.9° |
| F21 | C19 | C18 | 114.4° | 109.5° |
| F21 | C19 | F20 | 104.6° | 109.5° |
| F21 | C19 | F22 | 105.4° | 109.5° |
| C12 | C13 | C18 | 125.5° | 120.2° |
| C13 | C12 | N11 | 119.8° | 125.6° |
| C13 | C18 | C17 | 121.0° | 119.9° |
| C13 | C18 | C19 | 122.6° | 120.1° |
| C07 | C09 | N11 | 107.4° | 108.2° |
| C07 | C09 | C10 | 132.7° | 125.9° |
| C17 | C18 | C19 | 116.4° | 120.1° |
| C18 | C17 | H15 | 119.9° | 119.9° |
| C12 | N11 | C09 | 109.7° | 110.4° |
| C12 | N11 | H16 | 125.1° | 124.8° |
| C18 | C19 | F20 | 115.0° | 109.5° |
| C18 | C19 | F22 | 111.9° | 109.5° |
| F20 | C19 | F22 | 104.5° | 109.5° |
| N11 | C09 | C10 | 119.9° | 125.9° |
| C09 | N11 | H16 | 125.2° | 124.8° |
| C09 | C10 | H2 | 109.5° | 109.5° |
| C09 | C10 | H3 | 109.5° | 109.5° |
| C09 | C10 | H4 | 109.5° | 109.5° |
| H2 | C10 | H3 | 109.4° | 109.5° |
| H2 | C10 | H4 | 109.4° | 109.5° |
| H3 | C10 | H4 | 109.5° | 109.5° |
| H5 | C01 | H6 | 109.5° | 109.7° |
| H7 | C02 | H8 | 109.5° | 108.9° |
| H9 | C03 | H10 | 109.5° | 109.4° |
| H11 | C04 | H12 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C08 | H5 | 120.9° | 119.8° |
| C02 | C01 | C08 | H6 | 120.9° | 119.7° |
| C01 | C02 | C03 | C04 | 5.9° | 61.6° |
| C01 | C02 | C03 | H7 | 120.7° | 120.6° |
| C01 | C02 | C03 | H8 | 120.7° | 120.6° |
| C02 | C01 | C08 | C07 | 60.7° | 27.7° |
| C02 | C01 | C08 | C12 | 120.0° | 151.7° |
| C02 | C01 | H5 | H6 | 117.2° | 120.3° |
| C01 | C02 | H7 | H8 | 117.6° | 119.0° |
| C01 | C02 | C03 | H9 | 114.6° | 178.3° |
| C01 | C02 | C03 | H10 | 126.3° | 58.5° |
| C08 | C01 | C02 | C03 | 69.5° | 91.0° |
| C01 | C08 | C07 | C12 | 179.4° | 179.5° |
| C01 | C08 | C07 | C05 | 0.7° | 2.9° |
| C01 | C08 | C12 | C13 | 0.2° | 1.6° |
| C01 | C08 | C07 | C09 | 179.6° | 177.7° |
| C01 | C08 | C12 | N11 | 179.4° | 178.0° |
| C08 | C01 | H5 | H6 | 117.1° | 120.4° |
| C08 | C01 | C02 | H7 | 169.7° | 29.5° |
| C08 | C01 | C02 | H8 | 51.2° | 148.4° |
| C03 | C04 | C05 | H11 | 120.6° | 120.3° |
| C03 | C04 | C05 | H12 | 120.6° | 120.3° |
| C04 | C03 | C02 | H9 | 120.5° | 120.1° |
| C04 | C03 | C02 | H10 | 120.4° | 120.1° |
| C03 | C04 | C05 | C07 | 63.2° | 87.9° |
| C03 | C04 | C05 | O06 | 116.6° | 92.1° |
| C04 | C03 | C02 | H7 | 114.9° | 59.0° |
| C04 | C03 | C02 | H8 | 126.6° | 177.8° |
| C04 | C03 | H9 | H10 | 118.6° | 119.7° |
| C03 | C04 | H11 | H12 | 118.2° | 119.6° |
| C05 | C04 | C03 | C02 | 77.8° | 32.8° |
| C04 | C05 | C07 | C08 | 0.4° | 42.3° |
| C04 | C05 | C07 | O06 | 179.9° | 180.0° |
| C04 | C05 | C07 | C09 | 180.0° | 136.9° |
| C05 | C04 | C03 | H9 | 42.6° | 87.3° |
| C05 | C04 | C03 | H10 | 161.7° | 152.9° |
| C05 | C04 | H11 | H12 | 118.2° | 119.6° |
| C03 | C02 | C01 | H5 | 169.6° | 28.9° |
| C03 | C02 | C01 | H6 | 51.4° | 149.3° |
| C03 | C02 | H7 | H8 | 117.6° | 118.9° |
| C02 | C03 | H9 | H10 | 118.6° | 119.8° |
| C02 | C03 | C04 | H11 | 42.8° | 153.1° |
| C02 | C03 | C04 | H12 | 161.6° | 87.4° |
| C14 | C15 | C16 | H13 | 180.0° | 179.9° |
| C15 | C14 | C13 | H1 | 180.0° | 179.7° |
| C14 | C15 | C16 | C17 | 0.0° | 0.0° |
| C15 | C14 | C13 | C12 | 179.4° | 179.7° |
| C15 | C14 | C13 | C18 | 0.5° | 0.3° |
| C14 | C15 | C16 | H14 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.3° | 0.1° |
| C15 | C16 | C17 | H14 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.0° | 0.2° |
| C16 | C15 | C14 | H1 | 179.7° | 179.7° |
| C15 | C16 | C17 | H15 | 180.0° | 180.0° |
| C08 | C07 | C05 | C09 | 179.6° | 179.2° |
| C08 | C07 | C05 | O06 | 179.5° | 137.6° |
| C07 | C08 | C12 | C13 | 179.5° | 178.9° |
| C07 | C08 | C12 | N11 | 0.1° | 1.4° |
| C08 | C07 | C09 | N11 | 0.3° | 1.5° |
| C08 | C07 | C09 | C10 | 179.8° | 178.5° |
| C07 | C08 | C01 | H5 | 178.4° | 92.1° |
| C07 | C08 | C01 | H6 | 60.2° | 147.4° |
| C08 | C12 | C13 | C14 | 109.2° | 75.7° |
| C12 | C08 | C07 | C05 | 179.9° | 177.6° |
| C08 | C12 | C13 | N11 | 179.5° | 179.6° |
| C08 | C12 | C13 | C18 | 72.0° | 104.3° |
| C12 | C08 | C07 | C09 | 0.2° | 1.8° |
| C08 | C12 | N11 | C09 | 0.1° | 0.6° |
| C12 | C08 | C01 | H5 | 0.9° | 88.5° |
| C12 | C08 | C01 | H6 | 119.0° | 31.9° |
| C08 | C12 | N11 | H16 | 179.9° | 179.4° |
| C14 | C13 | C12 | C18 | 178.8° | 180.0° |
| C14 | C13 | C18 | C17 | 0.5° | 0.5° |
| C14 | C13 | C12 | N11 | 70.3° | 104.7° |
| C14 | C13 | C18 | C19 | 179.7° | 180.0° |
| C13 | C14 | C15 | H13 | 179.7° | 180.0° |
| C05 | C07 | C09 | N11 | 179.9° | 177.8° |
| C05 | C07 | C09 | C10 | 0.1° | 2.2° |
| C07 | C05 | C04 | H11 | 57.3° | 151.9° |
| C07 | C05 | C04 | H12 | 176.2° | 32.4° |
| O06 | C05 | C07 | C09 | 0.1° | 43.1° |
| O06 | C05 | C04 | H11 | 122.8° | 28.1° |
| O06 | C05 | C04 | H12 | 4.0° | 147.6° |
| C16 | C17 | C18 | C13 | 0.3° | 0.5° |
| C16 | C17 | C18 | H15 | 180.0° | 179.8° |
| C16 | C17 | C18 | C19 | 180.0° | 180.0° |
| C17 | C16 | C15 | H13 | 180.0° | 180.0° |
| F21 | C19 | C18 | C13 | 76.3° | 55.4° |
| F21 | C19 | C18 | C17 | 103.4° | 125.0° |
| F21 | C19 | C18 | F20 | 121.1° | 120.0° |
| F21 | C19 | C18 | F22 | 119.8° | 120.0° |
| F21 | C19 | F20 | F22 | 110.6° | 120.0° |
| C12 | C13 | C18 | C17 | 179.3° | 179.5° |
| C12 | C13 | C18 | C19 | 0.9° | 0.1° |
| C13 | C12 | N11 | C09 | 179.7° | 179.8° |
| C12 | C13 | C14 | H1 | 0.6° | 0.0° |
| C13 | C12 | N11 | H16 | 0.3° | 0.2° |
| C13 | C18 | C17 | C19 | 179.8° | 179.5° |
| C18 | C13 | C12 | N11 | 108.5° | 75.3° |
| C13 | C18 | C19 | F20 | 162.5° | 175.5° |
| C13 | C18 | C19 | F22 | 43.5° | 64.6° |
| C18 | C13 | C14 | H1 | 179.5° | 180.0° |
| C13 | C18 | C17 | H15 | 179.7° | 179.8° |
| C07 | C09 | N11 | C12 | 0.2° | 0.6° |
| C07 | C09 | N11 | C10 | 179.9° | 179.9° |
| C07 | C09 | C10 | H2 | 90.0° | 90.0° |
| C07 | C09 | C10 | H3 | 150.0° | 150.0° |
| C07 | C09 | C10 | H4 | 29.9° | 30.0° |
| C07 | C09 | N11 | H16 | 179.8° | 179.4° |
| C17 | C18 | C19 | F20 | 17.7° | 5.0° |
| C17 | C18 | C19 | F22 | 136.8° | 115.0° |
| C18 | C17 | C16 | H14 | 180.0° | 179.8° |
| C12 | N11 | C09 | H16 | 180.0° | 180.0° |
| C12 | N11 | C09 | C10 | 179.8° | 179.3° |
| C18 | C19 | F20 | F22 | 123.1° | 120.0° |
| C19 | C18 | C17 | H15 | 0.0° | 0.2° |
| N11 | C09 | C10 | H2 | 90.0° | 90.0° |
| N11 | C09 | C10 | H3 | 30.0° | 30.0° |
| N11 | C09 | C10 | H4 | 150.0° | 150.0° |
| C09 | C10 | H2 | H3 | 120.0° | 120.0° |
| C09 | C10 | H2 | H4 | 120.0° | 120.0° |
| C09 | C10 | H3 | H4 | 120.0° | 120.0° |
| C10 | C09 | N11 | H16 | 0.2° | 0.7° |
| H1 | C14 | C15 | H13 | 0.3° | 0.3° |
| H2 | C10 | H3 | H4 | 119.9° | 120.0° |
| H5 | C01 | C02 | H7 | 48.8° | 149.4° |
| H5 | C01 | C02 | H8 | 69.7° | 91.7° |
| H6 | C01 | C02 | H7 | 69.4° | 90.2° |
| H6 | C01 | C02 | H8 | 172.1° | 28.7° |
| H7 | C02 | C03 | H9 | 124.7° | 61.1° |
| H7 | C02 | C03 | H10 | 5.6° | 179.0° |
| H8 | C02 | C03 | H9 | 6.2° | 57.7° |
| H8 | C02 | C03 | H10 | 112.9° | 62.1° |
| H9 | C03 | C04 | H11 | 163.2° | 32.9° |
| H9 | C03 | C04 | H12 | 77.9° | 152.4° |
| H10 | C03 | C04 | H11 | 77.7° | 86.8° |
| H10 | C03 | C04 | H12 | 41.2° | 32.7° |
| H13 | C15 | C16 | H14 | 0.0° | 0.0° |
| H14 | C16 | C17 | H15 | 0.0° | 0.0° |
