1IJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O7 | sing | 1.43Å | 1.34Å | |
| C1 | F15 | sing | 1.40Å | 1.32Å | |
| C1 | F16 | sing | 1.40Å | 1.32Å | |
| C1 | F17 | sing | 1.40Å | 1.32Å | |
| C2 | N4 | doub | 1.32Å | 1.39Å | Aromatic |
| C2 | N20 | sing | 1.39Å | 1.33Å | |
| C2 | N5 | sing | 1.32Å | 1.39Å | Aromatic |
| C3 | C6 | sing | 1.48Å | 1.50Å | |
| C3 | O10 | doub | 1.22Å | 1.24Å | |
| C3 | N14 | sing | 1.35Å | 1.39Å | |
| N4 | C19 | sing | 1.32Å | 1.35Å | Aromatic |
| N5 | C18 | doub | 1.32Å | 1.33Å | Aromatic |
| C6 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | C24 | sing | 1.40Å | 1.39Å | Aromatic |
| O7 | C12 | sing | 1.36Å | 1.39Å | |
| C8 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
| C9 | O11 | sing | 1.36Å | 1.39Å | |
| C9 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| O11 | C13 | sing | 1.36Å | 1.37Å | |
| C12 | C27 | doub | 1.39Å | 1.37Å | Aromatic |
| C13 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C28 | sing | 1.39Å | 1.40Å | Aromatic |
| N14 | C23 | sing | 1.47Å | 1.46Å | |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C29 | sing | 1.51Å | 1.52Å | |
| C22 | C30 | doub | 1.38Å | 1.41Å | Aromatic |
| C23 | C29 | sing | 1.53Å | 1.51Å | |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C30 | sing | 1.38Å | 1.41Å | Aromatic |
| C26 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | H33 | sing | 1.08Å | 1.08Å | |
| C19 | H34 | sing | 1.08Å | 1.08Å | |
| C21 | H37 | sing | 1.08Å | 1.08Å | |
| C23 | H39 | sing | 1.09Å | 1.10Å | |
| C23 | H38 | sing | 1.09Å | 1.10Å | |
| C24 | H40 | sing | 1.08Å | 1.08Å | |
| C25 | H41 | sing | 1.08Å | 1.08Å | |
| C26 | H42 | sing | 1.08Å | 1.08Å | |
| C27 | H43 | sing | 1.08Å | 1.08Å | |
| C28 | H44 | sing | 1.08Å | 1.08Å | |
| C8 | H31 | sing | 1.08Å | 1.08Å | |
| N14 | H32 | sing | 0.97Å | 1.00Å | |
| N20 | H35 | sing | 0.97Å | 1.00Å | |
| N20 | H36 | sing | 0.97Å | 1.00Å | |
| C29 | H46 | sing | 1.09Å | 1.10Å | |
| C29 | H45 | sing | 1.09Å | 1.10Å | |
| C30 | H47 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O7 | C1 | F15 | 118.8° | 109.5° |
| O7 | C1 | F16 | 106.5° | 109.5° |
| O7 | C1 | F17 | 108.4° | 109.4° |
| C1 | O7 | C12 | 127.7° | 117.0° |
| F15 | C1 | F16 | 109.4° | 109.5° |
| F15 | C1 | F17 | 107.4° | 109.5° |
| F16 | C1 | F17 | 105.6° | 109.4° |
| N4 | C2 | N20 | 117.7° | 119.1° |
| N4 | C2 | N5 | 125.3° | 121.7° |
| C2 | N4 | C19 | 115.3° | 120.8° |
| N20 | C2 | N5 | 117.1° | 119.1° |
| C2 | N20 | H35 | 109.5° | 120.0° |
| C2 | N20 | H36 | 109.4° | 119.9° |
| C2 | N5 | C18 | 116.4° | 120.8° |
| C6 | C3 | O10 | 121.1° | 119.9° |
| C6 | C3 | N14 | 117.8° | 120.0° |
| C3 | C6 | C8 | 118.3° | 120.1° |
| C3 | C6 | C24 | 121.1° | 120.1° |
| O10 | C3 | N14 | 121.2° | 120.0° |
| C3 | N14 | C23 | 119.4° | 120.0° |
| C3 | N14 | H32 | 120.3° | 120.0° |
| N4 | C19 | C9 | 122.5° | 119.1° |
| N4 | C19 | H34 | 118.8° | 120.4° |
| N5 | C18 | C9 | 121.9° | 119.1° |
| N5 | C18 | H33 | 119.0° | 120.4° |
| C8 | C6 | C24 | 120.6° | 119.8° |
| C6 | C8 | C12 | 117.1° | 119.8° |
| C6 | C8 | H31 | 121.5° | 120.1° |
| C6 | C24 | C25 | 120.3° | 120.0° |
| C6 | C24 | H40 | 119.8° | 120.0° |
| O7 | C12 | C8 | 116.0° | 120.0° |
| O7 | C12 | C27 | 122.0° | 119.9° |
| C8 | C12 | C27 | 122.1° | 120.0° |
| C12 | C8 | H31 | 121.5° | 120.1° |
| O11 | C9 | C18 | 117.6° | 120.8° |
| O11 | C9 | C19 | 123.6° | 120.7° |
| C9 | O11 | C13 | 125.7° | 118.0° |
| C18 | C9 | C19 | 118.5° | 118.5° |
| C9 | C18 | H33 | 119.1° | 120.4° |
| C9 | C19 | H34 | 118.7° | 120.5° |
| O11 | C13 | C21 | 115.6° | 120.0° |
| O11 | C13 | C28 | 121.0° | 120.1° |
| C12 | C27 | C25 | 119.3° | 120.2° |
| C12 | C27 | H43 | 120.3° | 119.9° |
| C21 | C13 | C28 | 123.3° | 119.9° |
| C13 | C21 | C22 | 119.7° | 119.9° |
| C13 | C21 | H37 | 120.1° | 120.0° |
| C13 | C28 | C26 | 116.4° | 120.0° |
| C13 | C28 | H44 | 121.8° | 120.0° |
| N14 | C23 | C29 | 111.2° | 109.4° |
| N14 | C23 | H39 | 109.0° | 109.4° |
| N14 | C23 | H38 | 109.1° | 109.4° |
| C23 | N14 | H32 | 120.3° | 120.0° |
| C21 | C22 | C29 | 118.8° | 119.9° |
| C21 | C22 | C30 | 118.9° | 120.1° |
| C22 | C21 | H37 | 120.1° | 120.1° |
| C29 | C22 | C30 | 122.2° | 119.9° |
| C22 | C29 | C23 | 112.7° | 109.4° |
| C22 | C29 | H46 | 108.7° | 109.5° |
| C22 | C29 | H45 | 108.7° | 109.5° |
| C22 | C30 | C26 | 120.5° | 120.1° |
| C22 | C30 | H47 | 119.7° | 120.0° |
| C29 | C23 | H39 | 109.0° | 109.5° |
| C29 | C23 | H38 | 109.0° | 109.5° |
| C23 | C29 | H46 | 108.6° | 109.5° |
| C23 | C29 | H45 | 108.7° | 109.5° |
| C24 | C25 | C27 | 120.6° | 120.2° |
| C25 | C24 | H40 | 119.9° | 120.0° |
| C24 | C25 | H41 | 119.7° | 120.0° |
| C27 | C25 | H41 | 119.7° | 119.9° |
| C25 | C27 | H43 | 120.4° | 119.9° |
| C30 | C26 | C28 | 121.1° | 120.0° |
| C30 | C26 | H42 | 119.5° | 120.0° |
| C26 | C30 | H47 | 119.8° | 120.0° |
| C28 | C26 | H42 | 119.4° | 120.0° |
| C26 | C28 | H44 | 121.8° | 120.0° |
| H39 | C23 | H38 | 109.5° | 109.5° |
| H35 | N20 | H36 | 109.5° | 120.1° |
| H46 | C29 | H45 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O7 | C1 | F15 | F16 | 122.5° | 120.0° |
| O7 | C1 | F15 | F17 | 123.4° | 120.0° |
| O7 | C1 | F16 | F17 | 115.1° | 120.0° |
| C1 | O7 | C12 | C8 | 3.8° | 179.9° |
| C1 | O7 | C12 | C27 | 176.2° | 0.8° |
| F15 | C1 | F16 | F17 | 115.3° | 120.0° |
| F15 | C1 | O7 | C12 | 60.6° | 60.0° |
| F16 | C1 | O7 | C12 | 175.5° | 180.0° |
| F17 | C1 | O7 | C12 | 62.3° | 60.0° |
| N4 | C2 | N20 | N5 | 179.4° | 179.7° |
| N4 | C2 | N5 | C18 | 0.4° | 0.0° |
| C2 | N4 | C19 | C9 | 0.9° | 0.3° |
| C2 | N4 | C19 | H34 | 179.1° | 179.7° |
| N4 | C2 | N20 | H35 | 0.0° | 0.0° |
| N4 | C2 | N20 | H36 | 120.0° | 180.0° |
| N20 | C2 | N4 | C19 | 179.5° | 180.0° |
| N20 | C2 | N5 | C18 | 178.9° | 179.7° |
| C2 | N20 | H35 | H36 | 120.0° | 180.0° |
| N5 | C2 | N4 | C19 | 0.2° | 0.3° |
| C2 | N5 | C18 | C9 | 2.1° | 0.3° |
| C2 | N5 | C18 | H33 | 178.0° | 180.0° |
| N5 | C2 | N20 | H35 | 179.4° | 179.8° |
| N5 | C2 | N20 | H36 | 59.4° | 0.3° |
| C6 | C3 | O10 | N14 | 178.3° | 179.9° |
| C3 | C6 | C8 | C24 | 178.1° | 179.9° |
| C3 | C6 | C8 | C12 | 179.3° | 179.5° |
| C6 | C3 | N14 | C23 | 179.8° | 180.0° |
| C3 | C6 | C24 | C25 | 178.9° | 180.0° |
| C3 | C6 | C24 | H40 | 1.1° | 0.3° |
| C3 | C6 | C8 | H31 | 0.7° | 0.1° |
| C6 | C3 | N14 | H32 | 0.2° | 0.1° |
| O10 | C3 | C6 | C8 | 10.8° | 0.1° |
| O10 | C3 | C6 | C24 | 167.4° | 180.0° |
| O10 | C3 | N14 | C23 | 1.8° | 0.0° |
| O10 | C3 | N14 | H32 | 178.2° | 180.0° |
| N14 | C3 | C6 | C8 | 170.9° | 180.0° |
| N14 | C3 | C6 | C24 | 11.0° | 0.0° |
| C3 | N14 | C23 | H32 | 180.0° | 179.9° |
| C3 | N14 | C23 | C29 | 83.5° | 180.0° |
| C3 | N14 | C23 | H39 | 36.7° | 60.0° |
| C3 | N14 | C23 | H38 | 156.3° | 60.0° |
| N4 | C19 | C9 | O11 | 177.3° | 180.0° |
| N4 | C19 | C9 | C18 | 2.4° | 0.0° |
| N4 | C19 | C9 | H34 | 180.0° | 180.0° |
| N5 | C18 | C9 | O11 | 178.2° | 179.7° |
| N5 | C18 | C9 | H33 | 180.0° | 179.7° |
| N5 | C18 | C9 | C19 | 3.0° | 0.3° |
| C6 | C8 | C12 | O7 | 179.2° | 180.0° |
| C6 | C8 | C12 | H31 | 180.0° | 179.4° |
| C6 | C8 | C12 | C27 | 0.9° | 0.9° |
| C8 | C6 | C24 | C25 | 0.8° | 0.0° |
| C8 | C6 | C24 | H40 | 179.2° | 179.7° |
| C24 | C6 | C8 | C12 | 1.2° | 0.6° |
| C6 | C24 | C25 | H40 | 180.0° | 179.7° |
| C6 | C24 | C25 | C27 | 0.2° | 0.2° |
| C6 | C24 | C25 | H41 | 179.9° | 179.8° |
| C24 | C6 | C8 | H31 | 178.8° | 180.0° |
| O7 | C12 | C8 | C27 | 179.9° | 179.1° |
| O7 | C12 | C27 | C25 | 179.8° | 179.7° |
| O7 | C12 | C27 | H43 | 0.2° | 0.3° |
| O7 | C12 | C8 | H31 | 0.8° | 0.6° |
| C8 | C12 | C27 | C25 | 0.2° | 0.6° |
| C8 | C12 | C27 | H43 | 179.8° | 179.5° |
| O11 | C9 | C18 | C19 | 175.2° | 180.0° |
| C9 | O11 | C13 | C21 | 169.6° | 67.5° |
| C9 | O11 | C13 | C28 | 11.4° | 112.7° |
| O11 | C9 | C18 | H33 | 1.8° | 0.0° |
| O11 | C9 | C19 | H34 | 2.7° | 0.0° |
| C18 | C9 | O11 | C13 | 67.3° | 6.1° |
| C18 | C9 | C19 | H34 | 177.6° | 180.0° |
| C19 | C9 | O11 | C13 | 117.8° | 174.0° |
| C19 | C9 | C18 | H33 | 177.0° | 180.0° |
| O11 | C13 | C21 | C28 | 179.0° | 179.8° |
| O11 | C13 | C21 | C22 | 179.7° | 179.7° |
| O11 | C13 | C28 | C26 | 179.7° | 179.8° |
| O11 | C13 | C21 | H37 | 0.3° | 0.2° |
| O11 | C13 | C28 | H44 | 0.2° | 0.3° |
| C12 | C27 | C25 | C24 | 0.1° | 0.0° |
| C12 | C27 | C25 | H43 | 180.0° | 180.0° |
| C12 | C27 | C25 | H41 | 179.8° | 180.0° |
| C27 | C12 | C8 | H31 | 179.1° | 179.7° |
| C13 | C21 | C22 | H37 | 180.0° | 179.9° |
| C13 | C21 | C22 | C29 | 178.6° | 180.0° |
| C13 | C21 | C22 | C30 | 0.8° | 0.1° |
| C21 | C13 | C28 | C26 | 0.8° | 0.0° |
| C21 | C13 | C28 | H44 | 179.2° | 180.0° |
| C28 | C13 | C21 | C22 | 0.7° | 0.1° |
| C13 | C28 | C26 | C30 | 1.1° | 0.1° |
| C13 | C28 | C26 | H44 | 180.0° | 180.0° |
| C28 | C13 | C21 | H37 | 179.4° | 180.0° |
| C13 | C28 | C26 | H42 | 178.9° | 179.9° |
| N14 | C23 | C29 | C22 | 170.9° | 180.0° |
| N14 | C23 | C29 | H39 | 120.3° | 119.9° |
| N14 | C23 | C29 | H38 | 120.3° | 120.0° |
| N14 | C23 | H39 | H38 | 119.2° | 120.0° |
| N14 | C23 | C29 | H46 | 50.5° | 60.0° |
| N14 | C23 | C29 | H45 | 68.6° | 60.1° |
| C21 | C22 | C29 | C30 | 177.7° | 179.9° |
| C21 | C22 | C29 | C23 | 88.4° | 90.1° |
| C21 | C22 | C30 | C26 | 1.2° | 0.0° |
| C21 | C22 | C29 | H46 | 32.0° | 150.0° |
| C21 | C22 | C29 | H45 | 151.1° | 29.9° |
| C21 | C22 | C30 | H47 | 178.8° | 180.0° |
| C22 | C29 | C23 | H46 | 120.5° | 120.0° |
| C22 | C29 | C23 | H45 | 120.5° | 119.9° |
| C29 | C22 | C30 | C26 | 178.9° | 179.9° |
| C29 | C22 | C21 | H37 | 1.4° | 0.1° |
| C22 | C29 | C23 | H39 | 50.7° | 60.1° |
| C22 | C29 | C23 | H38 | 68.8° | 60.0° |
| C22 | C29 | H46 | H45 | 118.5° | 120.0° |
| C29 | C22 | C30 | H47 | 1.1° | 0.0° |
| C30 | C22 | C29 | C23 | 93.9° | 90.0° |
| C22 | C30 | C26 | H47 | 180.0° | 180.0° |
| C22 | C30 | C26 | C28 | 1.3° | 0.1° |
| C30 | C22 | C21 | H37 | 179.2° | 180.0° |
| C22 | C30 | C26 | H42 | 178.7° | 179.9° |
| C30 | C22 | C29 | H46 | 145.7° | 30.0° |
| C30 | C22 | C29 | H45 | 26.6° | 150.0° |
| C29 | C23 | H39 | H38 | 119.2° | 120.1° |
| C29 | C23 | N14 | H32 | 96.5° | 0.0° |
| C23 | C29 | H46 | H45 | 118.5° | 120.1° |
| C24 | C25 | C27 | H41 | 180.0° | 180.0° |
| C24 | C25 | C27 | H43 | 179.9° | 180.0° |
| C27 | C25 | C24 | H40 | 179.8° | 179.9° |
| C30 | C26 | C28 | H42 | 180.0° | 179.9° |
| C30 | C26 | C28 | H44 | 178.9° | 180.0° |
| C28 | C26 | C30 | H47 | 178.7° | 180.0° |
| H39 | C23 | N14 | H32 | 143.3° | 120.0° |
| H39 | C23 | C29 | H46 | 69.8° | 59.9° |
| H39 | C23 | C29 | H45 | 171.1° | 180.0° |
| H38 | C23 | N14 | H32 | 23.8° | 119.9° |
| H38 | C23 | C29 | H46 | 170.7° | NaN° |
| H38 | C23 | C29 | H45 | 51.7° | 59.9° |
| H40 | C24 | C25 | H41 | 0.1° | 0.1° |
| H41 | C25 | C27 | H43 | 0.2° | 0.0° |
| H42 | C26 | C28 | H44 | 1.1° | 0.1° |
| H42 | C26 | C30 | H47 | 1.3° | 0.1° |
