A1IBO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F24 | C23 | sing | 1.35Å | 1.36Å | |
| C23 | C22 | doub | 1.38Å | 1.36Å | Aromatic |
| C23 | C25 | sing | 1.38Å | 1.37Å | Aromatic |
| C22 | C20 | sing | 1.38Å | 1.37Å | Aromatic |
| C25 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | F21 | sing | 1.35Å | 1.36Å | |
| C20 | C19 | doub | 1.38Å | 1.36Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
| C18 | S15 | sing | 1.76Å | 1.76Å | |
| O17 | S15 | doub | 1.42Å | 1.43Å | |
| C1 | N2 | sing | 1.47Å | 1.47Å | |
| S15 | N2 | sing | 1.66Å | 1.63Å | |
| S15 | O16 | doub | 1.42Å | 1.43Å | |
| N2 | C3 | sing | 1.47Å | 1.46Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C6 | sing | 1.51Å | 1.52Å | |
| C4 | N5 | sing | 1.47Å | 1.49Å | |
| C6 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C12 | sing | 1.48Å | 1.49Å | |
| C14 | C12 | sing | 1.51Å | 1.44Å | |
| C12 | C13 | doub | 1.33Å | 1.36Å | |
| C4 | H26 | sing | 1.09Å | 1.10Å | |
| C7 | H35 | sing | 1.08Å | 1.08Å | |
| C8 | H36 | sing | 1.08Å | 1.08Å | |
| C13 | H39 | sing | 1.08Å | 1.08Å | |
| C13 | H40 | sing | 1.08Å | 1.08Å | |
| C22 | H45 | sing | 1.08Å | 1.08Å | |
| C1 | H30 | sing | 1.09Å | 1.10Å | |
| C1 | H31 | sing | 1.09Å | 1.10Å | |
| C1 | H32 | sing | 1.09Å | 1.10Å | |
| C3 | H33 | sing | 1.09Å | 1.10Å | |
| C3 | H34 | sing | 1.09Å | 1.10Å | |
| N5 | H27 | sing | 1.01Å | 1.00Å | |
| N5 | H28 | sing | 1.01Å | 1.00Å | |
| C9 | H37 | sing | 1.08Å | 1.08Å | |
| C11 | H38 | sing | 1.08Å | 1.08Å | |
| C14 | H41 | sing | 1.09Å | 1.10Å | |
| C14 | H42 | sing | 1.09Å | 1.10Å | |
| C14 | H43 | sing | 1.09Å | 1.10Å | |
| C19 | H44 | sing | 1.08Å | 1.08Å | |
| C25 | H46 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F24 | C23 | C22 | 118.6° | 120.0° |
| F24 | C23 | C25 | 118.8° | 120.0° |
| C22 | C23 | C25 | 122.7° | 120.0° |
| C23 | C22 | C20 | 117.2° | 119.9° |
| C23 | C22 | H45 | 121.4° | 120.1° |
| C23 | C25 | C18 | 118.0° | 120.0° |
| C23 | C25 | H46 | 121.0° | 120.0° |
| C22 | C20 | F21 | 118.9° | 120.0° |
| C22 | C20 | C19 | 122.9° | 120.0° |
| C20 | C22 | H45 | 121.4° | 120.0° |
| C25 | C18 | C19 | 120.5° | 120.0° |
| C25 | C18 | S15 | 120.5° | 120.0° |
| C18 | C25 | H46 | 121.0° | 120.0° |
| F21 | C20 | C19 | 118.2° | 120.0° |
| C20 | C19 | C18 | 118.8° | 120.0° |
| C20 | C19 | H44 | 120.6° | 120.1° |
| C19 | C18 | S15 | 118.9° | 120.0° |
| C18 | C19 | H44 | 120.6° | 119.9° |
| C18 | S15 | O17 | 107.6° | 106.4° |
| C18 | S15 | N2 | 105.1° | 107.2° |
| C18 | S15 | O16 | 107.9° | 106.4° |
| O17 | S15 | N2 | 106.7° | 106.4° |
| O17 | S15 | O16 | 120.1° | 123.2° |
| C1 | N2 | S15 | 121.5° | 120.0° |
| C1 | N2 | C3 | 115.8° | 120.0° |
| N2 | C1 | H30 | 109.5° | 109.4° |
| N2 | C1 | H31 | 109.5° | 109.4° |
| N2 | C1 | H32 | 109.5° | 109.5° |
| N2 | S15 | O16 | 108.4° | 106.4° |
| S15 | N2 | C3 | 120.8° | 120.0° |
| N2 | C3 | C4 | 110.7° | 109.5° |
| N2 | C3 | H33 | 109.1° | 109.5° |
| N2 | C3 | H34 | 109.2° | 109.4° |
| C3 | C4 | C6 | 109.3° | 109.5° |
| C3 | C4 | N5 | 109.6° | 109.4° |
| C3 | C4 | H26 | 108.0° | 109.4° |
| C4 | C3 | H33 | 109.2° | 109.5° |
| C4 | C3 | H34 | 109.2° | 109.5° |
| C8 | C7 | C6 | 120.7° | 120.3° |
| C7 | C8 | C9 | 120.2° | 120.2° |
| C8 | C7 | H35 | 119.7° | 119.9° |
| C7 | C8 | H36 | 119.9° | 119.9° |
| C7 | C6 | C4 | 120.3° | 120.0° |
| C7 | C6 | C11 | 118.5° | 120.1° |
| C6 | C7 | H35 | 119.6° | 119.8° |
| C8 | C9 | C10 | 120.6° | 119.8° |
| C9 | C8 | H36 | 119.9° | 119.9° |
| C8 | C9 | H37 | 119.7° | 120.1° |
| C6 | C4 | N5 | 113.4° | 109.5° |
| C4 | C6 | C11 | 121.1° | 119.9° |
| C6 | C4 | H26 | 108.1° | 109.5° |
| N5 | C4 | H26 | 108.4° | 109.5° |
| C4 | N5 | H27 | 109.5° | 111.1° |
| C4 | N5 | H28 | 109.5° | 111.0° |
| C6 | C11 | C10 | 122.0° | 119.8° |
| C6 | C11 | H38 | 119.0° | 120.0° |
| C9 | C10 | C11 | 117.9° | 119.8° |
| C9 | C10 | C12 | 121.5° | 120.2° |
| C10 | C9 | H37 | 119.7° | 120.1° |
| C11 | C10 | C12 | 120.6° | 120.1° |
| C10 | C11 | H38 | 119.0° | 120.2° |
| C10 | C12 | C14 | 118.9° | 120.0° |
| C10 | C12 | C13 | 120.8° | 120.0° |
| C14 | C12 | C13 | 120.3° | 120.0° |
| C12 | C14 | H41 | 109.5° | 109.5° |
| C12 | C14 | H42 | 109.5° | 109.4° |
| C12 | C14 | H43 | 109.5° | 109.5° |
| C12 | C13 | H39 | 120.0° | 120.0° |
| C12 | C13 | H40 | 120.0° | 120.0° |
| H39 | C13 | H40 | 120.0° | 120.0° |
| H30 | C1 | H31 | 109.5° | 109.4° |
| H30 | C1 | H32 | 109.4° | 109.5° |
| H31 | C1 | H32 | 109.5° | 109.5° |
| H33 | C3 | H34 | 109.5° | 109.4° |
| H27 | N5 | H28 | 109.5° | 111.0° |
| H41 | C14 | H42 | 109.4° | 109.4° |
| H41 | C14 | H43 | 109.5° | 109.5° |
| H42 | C14 | H43 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F24 | C23 | C22 | C25 | 180.0° | 180.0° |
| F24 | C23 | C22 | C20 | 180.0° | 180.0° |
| F24 | C23 | C25 | C18 | 180.0° | 179.7° |
| F24 | C23 | C22 | H45 | 0.0° | 0.0° |
| F24 | C23 | C25 | H46 | 0.0° | 0.0° |
| C23 | C22 | C20 | H45 | 180.0° | 180.0° |
| C22 | C23 | C25 | C18 | 0.0° | 0.2° |
| C23 | C22 | C20 | F21 | 180.0° | 180.0° |
| C23 | C22 | C20 | C19 | 0.0° | 0.3° |
| C22 | C23 | C25 | H46 | 180.0° | 180.0° |
| C25 | C23 | C22 | C20 | 0.1° | 0.0° |
| C23 | C25 | C18 | H46 | 180.0° | 179.7° |
| C23 | C25 | C18 | C19 | 0.0° | 0.2° |
| C23 | C25 | C18 | S15 | 180.0° | 179.8° |
| C25 | C23 | C22 | H45 | 179.9° | 180.0° |
| C22 | C20 | F21 | C19 | 180.0° | 179.7° |
| C22 | C20 | C19 | C18 | 0.0° | 0.3° |
| C22 | C20 | C19 | H44 | 180.0° | 179.7° |
| C25 | C18 | C19 | C20 | 0.0° | 0.1° |
| C25 | C18 | C19 | S15 | 180.0° | 180.0° |
| C25 | C18 | S15 | O17 | 27.3° | 23.5° |
| C25 | C18 | S15 | N2 | 86.1° | 90.0° |
| C25 | C18 | S15 | O16 | 158.3° | 156.5° |
| C25 | C18 | C19 | H44 | 179.9° | 180.0° |
| F21 | C20 | C19 | C18 | 180.0° | 180.0° |
| F21 | C20 | C22 | H45 | 0.0° | 0.0° |
| F21 | C20 | C19 | H44 | 0.1° | 0.0° |
| C20 | C19 | C18 | H44 | 180.0° | 180.0° |
| C20 | C19 | C18 | S15 | 180.0° | 180.0° |
| C19 | C20 | C22 | H45 | 180.0° | 179.7° |
| C19 | C18 | S15 | O17 | 152.7° | 156.5° |
| C19 | C18 | S15 | N2 | 93.8° | 90.0° |
| C19 | C18 | S15 | O16 | 21.8° | 23.5° |
| C19 | C18 | C25 | H46 | 180.0° | 180.0° |
| C18 | S15 | O17 | N2 | 112.4° | 114.1° |
| C18 | S15 | O17 | O16 | 123.9° | 123.0° |
| C18 | S15 | N2 | C1 | 65.4° | 90.0° |
| C18 | S15 | N2 | O16 | 115.2° | 113.6° |
| C18 | S15 | N2 | C3 | 98.3° | 90.1° |
| S15 | C18 | C19 | H44 | 0.0° | 0.0° |
| S15 | C18 | C25 | H46 | 0.0° | 0.0° |
| O17 | S15 | N2 | C1 | 48.7° | 23.5° |
| O17 | S15 | N2 | O16 | 130.6° | 132.9° |
| O17 | S15 | N2 | C3 | 147.6° | 156.4° |
| C1 | N2 | S15 | C3 | 163.7° | 179.9° |
| C1 | N2 | S15 | O16 | 179.3° | 156.4° |
| C1 | N2 | C3 | C4 | 78.7° | 85.0° |
| N2 | C1 | H30 | H31 | 120.0° | 119.9° |
| N2 | C1 | H30 | H32 | 120.0° | 120.0° |
| N2 | C1 | H31 | H32 | 120.0° | 120.0° |
| C1 | N2 | C3 | H33 | 161.1° | 35.1° |
| C1 | N2 | C3 | H34 | 41.5° | 155.0° |
| S15 | N2 | C3 | C4 | 116.7° | 94.9° |
| S15 | N2 | C1 | H30 | 180.0° | 90.0° |
| S15 | N2 | C1 | H31 | 60.0° | 29.9° |
| S15 | N2 | C1 | H32 | 60.0° | 149.9° |
| S15 | N2 | C3 | H33 | 3.5° | 145.0° |
| S15 | N2 | C3 | H34 | 123.2° | 25.1° |
| O16 | S15 | N2 | C3 | 16.9° | 23.5° |
| N2 | C3 | C4 | H33 | 120.1° | 120.0° |
| N2 | C3 | C4 | H34 | 120.2° | 120.0° |
| N2 | C3 | C4 | C6 | 54.0° | 175.0° |
| N2 | C3 | C4 | N5 | 178.7° | 55.0° |
| N2 | C3 | C4 | H26 | 63.4° | 65.0° |
| C3 | N2 | C1 | H30 | 15.5° | 90.1° |
| C3 | N2 | C1 | H31 | 104.5° | 150.0° |
| C3 | N2 | C1 | H32 | 135.5° | 29.9° |
| N2 | C3 | H33 | H34 | 119.4° | 119.9° |
| C3 | C4 | C6 | C7 | 103.8° | 80.2° |
| C3 | C4 | C6 | N5 | 122.5° | 120.0° |
| C3 | C4 | C6 | H26 | 117.3° | 120.0° |
| C3 | C4 | N5 | H26 | 117.6° | 119.9° |
| C3 | C4 | C6 | C11 | 76.0° | 100.0° |
| C4 | C3 | H33 | H34 | 119.5° | 120.0° |
| C3 | C4 | N5 | H27 | 180.0° | 60.0° |
| C3 | C4 | N5 | H28 | 60.0° | 64.0° |
| C8 | C7 | C6 | H35 | 180.0° | 179.9° |
| C7 | C8 | C9 | H36 | 180.0° | 180.0° |
| C8 | C7 | C6 | C4 | 179.9° | 180.0° |
| C8 | C7 | C6 | C11 | 0.1° | 0.2° |
| C7 | C8 | C9 | C10 | 0.0° | 0.1° |
| C7 | C8 | C9 | H37 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.0° | 0.1° |
| C7 | C6 | C4 | C11 | 179.8° | 179.8° |
| C7 | C6 | C4 | N5 | 133.7° | 39.7° |
| C7 | C6 | C11 | C10 | 0.0° | 0.5° |
| C7 | C6 | C4 | H26 | 13.5° | 159.8° |
| C6 | C7 | C8 | H36 | 180.0° | 180.0° |
| C7 | C6 | C11 | H38 | 180.0° | 179.7° |
| C8 | C9 | C10 | H37 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.2° |
| C8 | C9 | C10 | C12 | 180.0° | 180.0° |
| C9 | C8 | C7 | H35 | 180.0° | 180.0° |
| C6 | C4 | N5 | H26 | 120.0° | 120.1° |
| C4 | C6 | C11 | C10 | 179.8° | 179.7° |
| C4 | C6 | C7 | H35 | 0.1° | 0.1° |
| C6 | C4 | C3 | H33 | 66.2° | 55.0° |
| C6 | C4 | C3 | H34 | 174.1° | 65.0° |
| C6 | C4 | N5 | H27 | 57.7° | 60.0° |
| C6 | C4 | N5 | H28 | 62.3° | 176.0° |
| C4 | C6 | C11 | H38 | 0.2° | 0.0° |
| N5 | C4 | C6 | C11 | 46.5° | 140.1° |
| N5 | C4 | C3 | H33 | 58.6° | 65.0° |
| N5 | C4 | C3 | H34 | 61.1° | 175.0° |
| C4 | N5 | H27 | H28 | 120.0° | 124.0° |
| C6 | C11 | C10 | C9 | 0.0° | 0.5° |
| C6 | C11 | C10 | H38 | 180.0° | 179.7° |
| C6 | C11 | C10 | C12 | 179.9° | 179.7° |
| C11 | C6 | C4 | H26 | 166.7° | 20.0° |
| C11 | C6 | C7 | H35 | 179.9° | 179.7° |
| C9 | C10 | C11 | C12 | 179.9° | 179.8° |
| C9 | C10 | C12 | C14 | 24.5° | 64.9° |
| C9 | C10 | C12 | C13 | 155.5° | 115.0° |
| C10 | C9 | C8 | H36 | 180.0° | 180.0° |
| C9 | C10 | C11 | H38 | 180.0° | 179.7° |
| C11 | C10 | C12 | C14 | 155.6° | 115.3° |
| C11 | C10 | C12 | C13 | 24.4° | 64.8° |
| C11 | C10 | C9 | H37 | 180.0° | 179.8° |
| C10 | C12 | C14 | C13 | 180.0° | 179.9° |
| C10 | C12 | C13 | H39 | 180.0° | 0.1° |
| C10 | C12 | C13 | H40 | 0.0° | 180.0° |
| C12 | C10 | C9 | H37 | 0.1° | 0.0° |
| C12 | C10 | C11 | H38 | 0.1° | 0.1° |
| C10 | C12 | C14 | H41 | 180.0° | 90.0° |
| C10 | C12 | C14 | H42 | 60.0° | 150.0° |
| C10 | C12 | C14 | H43 | 60.0° | 30.1° |
| C14 | C12 | C13 | H39 | 0.0° | 180.0° |
| C14 | C12 | C13 | H40 | 180.0° | 0.1° |
| C12 | C14 | H41 | H42 | 120.0° | 120.0° |
| C12 | C14 | H41 | H43 | 120.0° | 120.1° |
| C12 | C14 | H42 | H43 | 120.0° | 120.0° |
| C12 | C13 | H39 | H40 | 180.0° | 179.9° |
| C13 | C12 | C14 | H41 | 0.0° | 89.9° |
| C13 | C12 | C14 | H42 | 120.0° | 30.1° |
| C13 | C12 | C14 | H43 | 120.1° | 150.0° |
| H26 | C4 | C3 | H33 | 176.5° | 175.0° |
| H26 | C4 | C3 | H34 | 56.8° | 55.0° |
| H26 | C4 | N5 | H27 | 62.3° | 180.0° |
| H26 | C4 | N5 | H28 | 177.6° | 55.9° |
| H35 | C7 | C8 | H36 | 0.0° | 0.0° |
| H36 | C8 | C9 | H37 | 0.0° | 0.0° |
| H30 | C1 | H31 | H32 | 120.0° | 120.1° |
| H41 | C14 | H42 | H43 | 120.0° | 120.0° |
