A1IJ2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | F16 | sing | 1.40Å | 1.33Å | |
| C14 | F17 | sing | 1.40Å | 1.33Å | |
| C14 | F15 | sing | 1.40Å | 1.32Å | |
| C13 | C14 | sing | 1.51Å | 1.53Å | |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.53Å | |
| C18 | C19 | sing | 1.51Å | 1.53Å | |
| C19 | C20 | sing | 1.54Å | 1.53Å | |
| C8 | C20 | sing | 1.54Å | 1.55Å | |
| C8 | N5 | sing | 1.46Å | 1.48Å | |
| N5 | C4 | sing | 1.34Å | 1.40Å | |
| N5 | C6 | sing | 1.35Å | 1.40Å | |
| C4 | O21 | doub | 1.22Å | 1.23Å | |
| C4 | N3 | sing | 1.34Å | 1.40Å | |
| C6 | O7 | doub | 1.22Å | 1.23Å | |
| C6 | C1 | sing | 1.47Å | 1.39Å | |
| C1 | C33 | sing | 1.47Å | 1.54Å | |
| C1 | C2 | doub | 1.38Å | 1.38Å | |
| C33 | O34 | doub | 1.22Å | 1.25Å | |
| C33 | O35 | sing | 1.35Å | 1.24Å | |
| N3 | C2 | sing | 1.36Å | 1.39Å | |
| N3 | C22 | sing | 1.40Å | 1.39Å | |
| C22 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.39Å | 1.38Å | Aromatic |
| C24 | O30 | sing | 1.36Å | 1.36Å | |
| C24 | C25 | doub | 1.39Å | 1.39Å | Aromatic |
| C29 | O30 | sing | 1.34Å | 1.36Å | |
| C29 | O31 | doub | 1.22Å | 1.23Å | |
| C29 | N28 | sing | 1.35Å | 1.33Å | |
| N28 | C32 | sing | 1.46Å | 1.47Å | |
| N28 | C25 | sing | 1.40Å | 1.33Å | |
| C25 | C26 | sing | 1.39Å | 1.39Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H8L | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H8M | sing | 1.09Å | 1.10Å | |
| O35 | H1 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C32 | H34 | sing | 1.09Å | 1.10Å | |
| C32 | H33 | sing | 1.09Å | 1.10Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F16 | C14 | F17 | 109.4° | 109.5° |
| F16 | C14 | F15 | 109.8° | 109.5° |
| F16 | C14 | C13 | 109.7° | 109.5° |
| F17 | C14 | F15 | 109.0° | 109.4° |
| F17 | C14 | C13 | 109.7° | 109.5° |
| F15 | C14 | C13 | 109.3° | 109.4° |
| C14 | C13 | C12 | 120.6° | 119.9° |
| C14 | C13 | C18 | 119.8° | 119.9° |
| C12 | C13 | C18 | 119.5° | 120.2° |
| C13 | C12 | C11 | 120.0° | 119.9° |
| C13 | C12 | H12 | 120.0° | 120.0° |
| C13 | C18 | C9 | 120.8° | 119.8° |
| C13 | C18 | C19 | 127.5° | 130.4° |
| C12 | C11 | C10 | 120.0° | 119.9° |
| C11 | C12 | H12 | 120.0° | 120.0° |
| C12 | C11 | H11 | 120.0° | 120.0° |
| C11 | C10 | C9 | 120.1° | 120.2° |
| C11 | C10 | H10 | 119.9° | 119.9° |
| C10 | C11 | H11 | 120.0° | 120.1° |
| C10 | C9 | C18 | 119.5° | 119.9° |
| C10 | C9 | C8 | 131.0° | 130.4° |
| C9 | C10 | H10 | 119.9° | 119.9° |
| C18 | C9 | C8 | 109.5° | 109.7° |
| C9 | C18 | C19 | 111.6° | 109.8° |
| C9 | C8 | C20 | 106.4° | 105.2° |
| C9 | C8 | N5 | 110.5° | 110.3° |
| C9 | C8 | H8 | 109.5° | 110.3° |
| C18 | C19 | C20 | 105.9° | 105.2° |
| C18 | C19 | H19 | 110.3° | 110.3° |
| C18 | C19 | H8M | 110.3° | 110.3° |
| C19 | C20 | C8 | 106.4° | 102.4° |
| C19 | C20 | H20 | 110.2° | 110.9° |
| C19 | C20 | H8L | 110.2° | 111.0° |
| C20 | C19 | H19 | 110.4° | 110.3° |
| C20 | C19 | H8M | 110.4° | 110.3° |
| C20 | C8 | N5 | 110.8° | 110.3° |
| C20 | C8 | H8 | 109.3° | 110.3° |
| C8 | C20 | H20 | 110.2° | 110.8° |
| C8 | C20 | H8L | 110.2° | 110.8° |
| C8 | N5 | C4 | 123.4° | 119.7° |
| C8 | N5 | C6 | 117.0° | 119.8° |
| N5 | C8 | H8 | 110.2° | 110.4° |
| C4 | N5 | C6 | 119.6° | 120.5° |
| N5 | C4 | O21 | 121.6° | 118.9° |
| N5 | C4 | N3 | 119.1° | 122.1° |
| N5 | C6 | O7 | 118.1° | 120.7° |
| N5 | C6 | C1 | 121.0° | 118.5° |
| O21 | C4 | N3 | 119.3° | 119.0° |
| C4 | N3 | C2 | 120.6° | 121.5° |
| C4 | N3 | C22 | 120.7° | 119.3° |
| O7 | C6 | C1 | 120.9° | 120.7° |
| C6 | C1 | C33 | 122.1° | 121.0° |
| C6 | C1 | C2 | 119.3° | 118.1° |
| C33 | C1 | C2 | 118.6° | 120.9° |
| C1 | C33 | O34 | 119.3° | 120.0° |
| C1 | C33 | O35 | 116.9° | 120.0° |
| C1 | C2 | N3 | 120.4° | 119.3° |
| C1 | C2 | H2 | 119.8° | 120.4° |
| O34 | C33 | O35 | 123.7° | 120.0° |
| C33 | O35 | H1 | 109.5° | 117.0° |
| C2 | N3 | C22 | 118.7° | 119.2° |
| N3 | C2 | H2 | 119.8° | 120.4° |
| N3 | C22 | C23 | 117.5° | 119.9° |
| N3 | C22 | C27 | 122.2° | 119.9° |
| C23 | C22 | C27 | 120.3° | 120.2° |
| C22 | C23 | C24 | 120.2° | 119.8° |
| C22 | C23 | H23 | 119.9° | 120.1° |
| C22 | C27 | C26 | 119.6° | 120.1° |
| C22 | C27 | H27 | 120.2° | 119.9° |
| C23 | C24 | O30 | 132.0° | 132.9° |
| C23 | C24 | C25 | 119.8° | 119.8° |
| C24 | C23 | H23 | 119.9° | 120.1° |
| O30 | C24 | C25 | 108.2° | 107.3° |
| C24 | O30 | C29 | 105.9° | 109.2° |
| C24 | C25 | N28 | 106.6° | 106.5° |
| C24 | C25 | C26 | 120.2° | 120.2° |
| O30 | C29 | O31 | 124.7° | 125.3° |
| O30 | C29 | N28 | 109.7° | 109.4° |
| O31 | C29 | N28 | 125.7° | 125.3° |
| C29 | N28 | C32 | 125.4° | 126.2° |
| C29 | N28 | C25 | 109.6° | 107.5° |
| C32 | N28 | C25 | 125.0° | 126.2° |
| N28 | C32 | H34 | 109.5° | 109.5° |
| N28 | C32 | H33 | 109.5° | 109.5° |
| N28 | C32 | H32 | 109.5° | 109.5° |
| N28 | C25 | C26 | 133.2° | 133.3° |
| C25 | C26 | C27 | 119.9° | 119.9° |
| C25 | C26 | H26 | 120.0° | 120.1° |
| C27 | C26 | H26 | 120.1° | 120.1° |
| C26 | C27 | H27 | 120.2° | 119.9° |
| H20 | C20 | H8L | 109.5° | 110.7° |
| H19 | C19 | H8M | 109.5° | 110.4° |
| H34 | C32 | H33 | 109.5° | 109.4° |
| H34 | C32 | H32 | 109.5° | 109.5° |
| H33 | C32 | H32 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F16 | C14 | F17 | F15 | 120.0° | 120.0° |
| F16 | C14 | F17 | C13 | 120.4° | 120.1° |
| F16 | C14 | F15 | C13 | 120.4° | 120.0° |
| F16 | C14 | C13 | C12 | 1.4° | 0.0° |
| F16 | C14 | C13 | C18 | 178.5° | 179.9° |
| F17 | C14 | F15 | C13 | 119.9° | 120.0° |
| F17 | C14 | C13 | C12 | 118.7° | 120.1° |
| F17 | C14 | C13 | C18 | 61.3° | 60.0° |
| F15 | C14 | C13 | C12 | 121.9° | 120.0° |
| F15 | C14 | C13 | C18 | 58.1° | 60.0° |
| C14 | C13 | C12 | C18 | 179.9° | 180.0° |
| C14 | C13 | C12 | C11 | 179.9° | 180.0° |
| C14 | C13 | C18 | C9 | 179.8° | 180.0° |
| C14 | C13 | C18 | C19 | 0.1° | 0.1° |
| C14 | C13 | C12 | H12 | 0.1° | 0.1° |
| C13 | C12 | C11 | H12 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 0.3° | 0.1° |
| C12 | C13 | C18 | C9 | 0.2° | 0.0° |
| C12 | C13 | C18 | C19 | 180.0° | 180.0° |
| C13 | C12 | C11 | H11 | 179.7° | 180.0° |
| C18 | C13 | C12 | C11 | 0.2° | 0.1° |
| C13 | C18 | C9 | C10 | 0.4° | 0.0° |
| C13 | C18 | C9 | C19 | 179.9° | 179.9° |
| C13 | C18 | C9 | C8 | 179.4° | 180.0° |
| C13 | C18 | C19 | C20 | 177.8° | 162.9° |
| C18 | C13 | C12 | H12 | 179.8° | 179.9° |
| C13 | C18 | C19 | H19 | 62.7° | 78.2° |
| C13 | C18 | C19 | H8M | 58.4° | 43.9° |
| C12 | C11 | C10 | H11 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 0.1° | 0.1° |
| C12 | C11 | C10 | H10 | 179.9° | 180.0° |
| C11 | C10 | C9 | H10 | 180.0° | 179.9° |
| C11 | C10 | C9 | C18 | 0.3° | 0.1° |
| C11 | C10 | C9 | C8 | 179.1° | 180.0° |
| C10 | C11 | C12 | H12 | 179.7° | 179.9° |
| C10 | C9 | C18 | C8 | 179.0° | 180.0° |
| C10 | C9 | C18 | C19 | 179.7° | 180.0° |
| C10 | C9 | C8 | C20 | 178.0° | 162.8° |
| C10 | C9 | C8 | N5 | 57.7° | 78.3° |
| C10 | C9 | C8 | H8 | 64.0° | 44.0° |
| C9 | C10 | C11 | H11 | 179.9° | 180.0° |
| C9 | C18 | C19 | C20 | 2.1° | 17.2° |
| C18 | C9 | C8 | C20 | 3.1° | 17.2° |
| C18 | C9 | C8 | N5 | 123.4° | 101.7° |
| C18 | C9 | C8 | H8 | 114.9° | 136.0° |
| C18 | C9 | C10 | H10 | 179.7° | 180.0° |
| C9 | C18 | C19 | H19 | 117.4° | 101.7° |
| C9 | C18 | C19 | H8M | 121.5° | 136.1° |
| C8 | C9 | C18 | C19 | 0.7° | 0.0° |
| C9 | C8 | C20 | C19 | 4.2° | 26.3° |
| C9 | C8 | C20 | N5 | 120.2° | 118.9° |
| C9 | C8 | C20 | H8 | 118.2° | 118.9° |
| C9 | C8 | N5 | H8 | 121.2° | 122.2° |
| C9 | C8 | N5 | C4 | 63.9° | 128.3° |
| C9 | C8 | N5 | C6 | 116.6° | 51.8° |
| C8 | C9 | C10 | H10 | 0.9° | 0.0° |
| C9 | C8 | C20 | H20 | 123.8° | 144.6° |
| C9 | C8 | C20 | H8L | 115.3° | 92.1° |
| C18 | C19 | C20 | H19 | 119.4° | 118.9° |
| C18 | C19 | C20 | H8M | 119.4° | 118.9° |
| C18 | C19 | C20 | C8 | 3.8° | 26.3° |
| C18 | C19 | C20 | H20 | 123.3° | 144.6° |
| C18 | C19 | C20 | H8L | 115.7° | 91.9° |
| C18 | C19 | H19 | H8M | 121.6° | 122.1° |
| C19 | C20 | C8 | H20 | 119.5° | 118.3° |
| C19 | C20 | C8 | H8L | 119.5° | 118.4° |
| C19 | C20 | C8 | N5 | 124.4° | 92.6° |
| C19 | C20 | C8 | H8 | 113.9° | 145.2° |
| C19 | C20 | H20 | H8L | 121.4° | 123.6° |
| C20 | C19 | H19 | H8M | 121.7° | 122.1° |
| C20 | C8 | N5 | H8 | 121.1° | 122.1° |
| C20 | C8 | N5 | C4 | 53.7° | 116.0° |
| C20 | C8 | N5 | C6 | 125.7° | 63.9° |
| C8 | C20 | H20 | H8L | 121.4° | 123.4° |
| C8 | C20 | C19 | H19 | 115.6° | 92.6° |
| C8 | C20 | C19 | H8M | 123.2° | 145.3° |
| C8 | N5 | C4 | C6 | 179.4° | 179.9° |
| C8 | N5 | C4 | O21 | 0.9° | 0.1° |
| C8 | N5 | C4 | N3 | 179.3° | 180.0° |
| C8 | N5 | C6 | O7 | 0.7° | 0.3° |
| C8 | N5 | C6 | C1 | 179.6° | 179.8° |
| N5 | C8 | C20 | H20 | 116.1° | 25.7° |
| N5 | C8 | C20 | H8L | 4.9° | 149.0° |
| N5 | C4 | O21 | N3 | 179.8° | 179.9° |
| C4 | N5 | C6 | O7 | 179.9° | 179.7° |
| C4 | N5 | C6 | C1 | 0.2° | 0.3° |
| N5 | C4 | N3 | C2 | 0.6° | 0.0° |
| N5 | C4 | N3 | C22 | 178.9° | 179.7° |
| C4 | N5 | C8 | H8 | 174.9° | 6.1° |
| C6 | N5 | C4 | O21 | 179.7° | 180.0° |
| C6 | N5 | C4 | N3 | 0.1° | 0.0° |
| N5 | C6 | O7 | C1 | 179.7° | 179.4° |
| N5 | C6 | C1 | C33 | 179.7° | 179.5° |
| N5 | C6 | C1 | C2 | 0.0° | 0.6° |
| C6 | N5 | C8 | H8 | 4.6° | 174.0° |
| O21 | C4 | N3 | C2 | 179.2° | 179.9° |
| O21 | C4 | N3 | C22 | 0.9° | 0.3° |
| C4 | N3 | C2 | C1 | 0.8° | 0.2° |
| C4 | N3 | C2 | C22 | 178.4° | 179.7° |
| C4 | N3 | C22 | C23 | 103.9° | 90.0° |
| C4 | N3 | C22 | C27 | 76.3° | 90.2° |
| C4 | N3 | C2 | H2 | 179.2° | 179.8° |
| O7 | C6 | C1 | C33 | 0.7° | 0.1° |
| O7 | C6 | C1 | C2 | 179.7° | 180.0° |
| C6 | C1 | C33 | C2 | 179.7° | 180.0° |
| C6 | C1 | C33 | O34 | 15.0° | 180.0° |
| C6 | C1 | C33 | O35 | 167.4° | 0.0° |
| C6 | C1 | C2 | N3 | 0.4° | 0.5° |
| C6 | C1 | C2 | H2 | 179.5° | 179.5° |
| C1 | C33 | O34 | O35 | 177.5° | 180.0° |
| C33 | C1 | C2 | N3 | 179.2° | 179.5° |
| C1 | C33 | O35 | H1 | 177.5° | 179.9° |
| C33 | C1 | C2 | H2 | 0.8° | 0.5° |
| C2 | C1 | C33 | O34 | 164.7° | 0.0° |
| C2 | C1 | C33 | O35 | 13.0° | 180.0° |
| C1 | C2 | N3 | H2 | 180.0° | 180.0° |
| C1 | C2 | N3 | C22 | 179.1° | 180.0° |
| O34 | C33 | O35 | H1 | 0.0° | 0.1° |
| C2 | N3 | C22 | C23 | 74.4° | 89.8° |
| C2 | N3 | C22 | C27 | 105.3° | 90.0° |
| N3 | C22 | C23 | C27 | 179.8° | 179.8° |
| N3 | C22 | C23 | C24 | 180.0° | 180.0° |
| N3 | C22 | C27 | C26 | 180.0° | 180.0° |
| C22 | N3 | C2 | H2 | 0.9° | 0.0° |
| N3 | C22 | C23 | H23 | 0.0° | 0.1° |
| N3 | C22 | C27 | H27 | 0.0° | 0.1° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | O30 | 179.9° | 179.9° |
| C22 | C23 | C24 | C25 | 0.1° | 0.1° |
| C23 | C22 | C27 | C26 | 0.2° | 0.2° |
| C23 | C22 | C27 | H27 | 179.8° | 179.7° |
| C27 | C22 | C23 | C24 | 0.2° | 0.2° |
| C22 | C27 | C26 | C25 | 0.1° | 0.1° |
| C22 | C27 | C26 | H27 | 180.0° | 179.9° |
| C22 | C27 | C26 | H26 | 180.0° | 180.0° |
| C27 | C22 | C23 | H23 | 179.7° | 179.8° |
| C23 | C24 | O30 | C25 | 180.0° | 180.0° |
| C23 | C24 | O30 | C29 | 179.9° | 180.0° |
| C23 | C24 | C25 | N28 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.0° | 0.3° |
| C24 | O30 | C29 | O31 | 180.0° | 180.0° |
| C24 | O30 | C29 | N28 | 0.0° | 0.0° |
| O30 | C24 | C25 | N28 | 0.0° | 0.0° |
| O30 | C24 | C25 | C26 | 180.0° | 179.7° |
| O30 | C24 | C23 | H23 | 0.1° | 0.0° |
| C25 | C24 | O30 | C29 | 0.0° | 0.0° |
| C24 | C25 | N28 | C29 | 0.0° | 0.0° |
| C24 | C25 | N28 | C32 | 179.9° | 180.0° |
| C24 | C25 | N28 | C26 | 180.0° | 179.6° |
| C24 | C25 | C26 | C27 | 0.0° | 0.4° |
| C24 | C25 | C26 | H26 | 179.9° | 179.7° |
| C25 | C24 | C23 | H23 | 179.8° | 180.0° |
| O30 | C29 | O31 | N28 | 179.9° | 179.9° |
| O30 | C29 | N28 | C32 | 179.9° | 180.0° |
| O30 | C29 | N28 | C25 | 0.0° | 0.1° |
| O31 | C29 | N28 | C32 | 0.1° | 0.1° |
| O31 | C29 | N28 | C25 | 180.0° | 180.0° |
| C29 | N28 | C32 | C25 | 179.9° | 180.0° |
| C29 | N28 | C25 | C26 | 179.9° | 179.6° |
| C29 | N28 | C32 | H34 | 180.0° | 0.1° |
| C29 | N28 | C32 | H33 | 60.0° | 120.0° |
| C29 | N28 | C32 | H32 | 60.0° | 120.0° |
| C32 | N28 | C25 | C26 | 0.1° | 0.4° |
| N28 | C32 | H34 | H33 | 120.0° | 119.9° |
| N28 | C32 | H34 | H32 | 120.0° | 120.1° |
| N28 | C32 | H33 | H32 | 120.0° | 120.0° |
| N28 | C25 | C26 | C27 | 180.0° | 179.9° |
| N28 | C25 | C26 | H26 | 0.0° | 0.2° |
| C25 | N28 | C32 | H34 | 0.1° | 180.0° |
| C25 | N28 | C32 | H33 | 119.9° | 60.1° |
| C25 | N28 | C32 | H32 | 120.1° | 59.9° |
| C25 | C26 | C27 | H26 | 180.0° | 179.9° |
| C25 | C26 | C27 | H27 | 179.9° | 180.0° |
| H8 | C8 | C20 | H20 | 5.6° | 96.5° |
| H8 | C8 | C20 | H8L | 126.6° | 26.8° |
| H10 | C10 | C11 | H11 | 0.1° | 0.1° |
| H20 | C20 | C19 | H19 | 3.9° | 25.7° |
| H20 | C20 | C19 | H8M | 117.3° | 96.5° |
| H8L | C20 | C19 | H19 | 124.9° | 149.2° |
| H8L | C20 | C19 | H8M | 3.7° | 27.0° |
| H26 | C26 | C27 | H27 | 0.0° | 0.1° |
| H12 | C12 | C11 | H11 | 0.3° | 0.1° |
| H34 | C32 | H33 | H32 | 120.0° | 120.0° |
