5Y0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| I20 | C16 | sing | 2.10Å | 2.14Å | |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | F19 | sing | 1.35Å | 1.36Å | |
| C13 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | N9 | sing | 1.40Å | 1.37Å | |
| C14 | C15 | sing | 1.38Å | 1.36Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C24 | O23 | sing | 1.43Å | 1.42Å | |
| N9 | C5 | sing | 1.39Å | 1.37Å | |
| C5 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C1 | doub | 1.40Å | 1.41Å | Aromatic |
| C6 | C10 | sing | 1.47Å | 1.48Å | |
| C1 | C2 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | F8 | sing | 1.35Å | 1.36Å | |
| C4 | F7 | sing | 1.35Å | 1.34Å | |
| C10 | O11 | doub | 1.22Å | 1.23Å | |
| C10 | N12 | sing | 1.35Å | 1.33Å | |
| N12 | O21 | sing | 1.42Å | 1.41Å | |
| O21 | C22 | sing | 1.43Å | 1.44Å | |
| C22 | C25 | sing | 1.53Å | 1.54Å | |
| C25 | O26 | sing | 1.43Å | 1.44Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| N9 | H9 | sing | 0.97Å | 1.00Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| O23 | H23 | sing | 0.97Å | 0.95Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N12 | H12 | sing | 0.97Å | 1.00Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| O26 | H26 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| I20 | C16 | C17 | 118.3° | 119.9° |
| I20 | C16 | C15 | 125.8° | 119.9° |
| C18 | C17 | C16 | 121.3° | 120.1° |
| C17 | C18 | C13 | 121.1° | 119.9° |
| C17 | C18 | F19 | 118.3° | 120.1° |
| C18 | C17 | H17 | 119.3° | 120.0° |
| C17 | C16 | C15 | 115.9° | 120.2° |
| C16 | C17 | H17 | 119.4° | 119.9° |
| C13 | C18 | F19 | 120.6° | 120.0° |
| C18 | C13 | C14 | 119.1° | 119.9° |
| C18 | C13 | N9 | 118.9° | 120.1° |
| C14 | C13 | N9 | 122.0° | 120.0° |
| C13 | C14 | C15 | 119.0° | 119.9° |
| C13 | C14 | H14 | 120.5° | 120.1° |
| C13 | N9 | C5 | 129.0° | 120.0° |
| C13 | N9 | H9 | 115.5° | 120.0° |
| C14 | C15 | C16 | 123.5° | 120.1° |
| C15 | C14 | H14 | 120.5° | 120.0° |
| C14 | C15 | H15 | 118.3° | 119.9° |
| C16 | C15 | H15 | 118.2° | 120.0° |
| C25 | C24 | O23 | 99.9° | 109.5° |
| C24 | C25 | C22 | 110.4° | 109.5° |
| C24 | C25 | O26 | 111.3° | 109.5° |
| C25 | C24 | H241 | 111.8° | 109.5° |
| C25 | C24 | H242 | 111.8° | 109.5° |
| C24 | C25 | H25 | 107.3° | 109.4° |
| O23 | C24 | H241 | 111.8° | 109.5° |
| O23 | C24 | H242 | 111.8° | 109.5° |
| C24 | O23 | H23 | 109.5° | 114.0° |
| N9 | C5 | C6 | 125.2° | 120.2° |
| N9 | C5 | C4 | 116.8° | 120.1° |
| C5 | N9 | H9 | 115.5° | 120.0° |
| C6 | C5 | C4 | 118.0° | 119.7° |
| C5 | C6 | C1 | 119.9° | 119.7° |
| C5 | C6 | C10 | 121.8° | 120.2° |
| C5 | C4 | C3 | 123.0° | 120.0° |
| C5 | C4 | F7 | 120.2° | 120.0° |
| C1 | C6 | C10 | 118.2° | 120.1° |
| C6 | C1 | C2 | 120.4° | 119.9° |
| C6 | C1 | H1 | 119.8° | 120.1° |
| C6 | C10 | O11 | 116.9° | 120.0° |
| C6 | C10 | N12 | 121.6° | 120.0° |
| C1 | C2 | C3 | 119.0° | 120.4° |
| C2 | C1 | H1 | 119.8° | 120.0° |
| C1 | C2 | H2 | 120.5° | 119.8° |
| C2 | C3 | C4 | 119.7° | 120.4° |
| C2 | C3 | F8 | 123.9° | 119.8° |
| C3 | C2 | H2 | 120.5° | 119.8° |
| C4 | C3 | F8 | 116.4° | 119.8° |
| C3 | C4 | F7 | 116.7° | 120.0° |
| O11 | C10 | N12 | 118.9° | 120.0° |
| C10 | N12 | O21 | 118.5° | 120.0° |
| C10 | N12 | H12 | 120.7° | 120.0° |
| N12 | O21 | C22 | 124.3° | 114.0° |
| O21 | N12 | H12 | 120.7° | 120.0° |
| O21 | C22 | C25 | 111.3° | 109.4° |
| O21 | C22 | H221 | 109.0° | 109.5° |
| O21 | C22 | H222 | 109.0° | 109.5° |
| C22 | C25 | O26 | 112.2° | 109.5° |
| C22 | C25 | H25 | 107.1° | 109.5° |
| C25 | C22 | H221 | 109.0° | 109.4° |
| C25 | C22 | H222 | 109.0° | 109.4° |
| O26 | C25 | H25 | 108.3° | 109.5° |
| C25 | O26 | H26 | 109.5° | 114.0° |
| H241 | C24 | H242 | 109.5° | 109.4° |
| H221 | C22 | H222 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| I20 | C16 | C17 | C18 | 178.5° | 179.7° |
| I20 | C16 | C17 | C15 | 179.8° | 180.0° |
| I20 | C16 | C15 | C14 | 178.5° | 180.0° |
| I20 | C16 | C17 | H17 | 1.5° | 0.3° |
| I20 | C16 | C15 | H15 | 1.4° | 0.0° |
| C18 | C17 | C16 | H17 | 180.0° | 179.4° |
| C17 | C18 | C13 | F19 | 179.9° | 179.4° |
| C17 | C18 | C13 | C14 | 0.6° | 0.6° |
| C17 | C18 | C13 | N9 | 178.2° | 179.7° |
| C18 | C17 | C16 | C15 | 1.7° | 0.3° |
| C16 | C17 | C18 | C13 | 0.6° | 0.6° |
| C16 | C17 | C18 | F19 | 179.4° | 180.0° |
| C17 | C16 | C15 | C14 | 1.7° | 0.0° |
| C17 | C16 | C15 | H15 | 178.3° | 180.0° |
| C18 | C13 | C14 | N9 | 177.5° | 179.7° |
| C18 | C13 | C14 | C15 | 0.6° | 0.3° |
| C18 | C13 | N9 | C5 | 164.8° | 173.4° |
| C13 | C18 | C17 | H17 | 179.4° | 180.0° |
| C18 | C13 | C14 | H14 | 179.4° | 179.8° |
| C18 | C13 | N9 | H9 | 15.2° | 6.6° |
| F19 | C18 | C13 | C14 | 179.3° | 180.0° |
| F19 | C18 | C13 | N9 | 1.7° | 0.3° |
| F19 | C18 | C17 | H17 | 0.6° | 0.6° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.6° | 0.0° |
| C14 | C13 | N9 | C5 | 12.8° | 6.3° |
| C14 | C13 | N9 | H9 | 167.3° | 173.7° |
| C13 | C14 | C15 | H15 | 179.4° | 179.9° |
| N9 | C13 | C14 | C15 | 178.2° | 180.0° |
| C13 | N9 | C5 | H9 | 180.0° | 180.0° |
| C13 | N9 | C5 | C6 | 127.0° | 83.0° |
| C13 | N9 | C5 | C4 | 55.4° | 97.2° |
| N9 | C13 | C14 | H14 | 1.9° | 0.1° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C15 | C16 | C17 | H17 | 178.3° | 179.7° |
| C16 | C15 | C14 | H14 | 179.4° | 179.9° |
| C25 | C24 | O23 | H241 | 118.4° | 120.0° |
| C25 | C24 | O23 | H242 | 118.4° | 120.0° |
| C24 | C25 | C22 | O21 | 16.2° | 175.0° |
| C24 | C25 | C22 | O26 | 124.8° | 120.0° |
| C24 | C25 | C22 | H25 | 116.5° | 119.9° |
| C24 | C25 | O26 | H25 | 117.8° | 120.0° |
| C25 | C24 | H241 | H242 | 124.5° | 120.0° |
| C25 | C24 | O23 | H23 | 180.0° | 180.0° |
| C24 | C25 | C22 | H221 | 136.4° | 65.0° |
| C24 | C25 | C22 | H222 | 104.1° | 55.0° |
| C24 | C25 | O26 | H26 | 180.0° | 60.1° |
| O23 | C24 | C25 | C22 | 80.6° | 175.0° |
| O23 | C24 | C25 | O26 | 154.2° | 65.0° |
| O23 | C24 | H241 | H242 | 124.5° | 120.0° |
| O23 | C24 | C25 | H25 | 35.8° | 55.0° |
| N9 | C5 | C6 | C4 | 177.6° | 179.8° |
| N9 | C5 | C6 | C1 | 179.0° | 180.0° |
| N9 | C5 | C6 | C10 | 0.8° | 0.1° |
| N9 | C5 | C4 | C3 | 177.0° | 179.8° |
| N9 | C5 | C4 | F7 | 1.3° | 0.0° |
| C5 | C6 | C1 | C10 | 179.8° | 180.0° |
| C5 | C6 | C1 | C2 | 1.5° | 0.0° |
| C6 | C5 | C4 | C3 | 0.7° | 0.4° |
| C6 | C5 | C4 | F7 | 179.1° | 179.7° |
| C5 | C6 | C10 | O11 | 31.3° | 5.8° |
| C5 | C6 | C10 | N12 | 167.2° | 174.3° |
| C6 | C5 | N9 | H9 | 53.0° | 97.0° |
| C5 | C6 | C1 | H1 | 178.5° | 180.0° |
| C4 | C5 | C6 | C1 | 1.4° | 0.2° |
| C4 | C5 | C6 | C10 | 178.4° | 179.8° |
| C5 | C4 | C3 | C2 | 2.8° | 0.4° |
| C5 | C4 | C3 | F7 | 178.4° | 179.8° |
| C5 | C4 | C3 | F8 | 179.2° | 179.7° |
| C4 | C5 | N9 | H9 | 124.6° | 82.8° |
| C6 | C1 | C2 | H1 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.5° | 0.1° |
| C1 | C6 | C10 | O11 | 148.5° | 174.3° |
| C1 | C6 | C10 | N12 | 13.0° | 5.6° |
| C6 | C1 | C2 | H2 | 179.5° | 180.0° |
| C10 | C6 | C1 | C2 | 178.3° | 179.9° |
| C6 | C10 | O11 | N12 | 162.0° | 179.9° |
| C6 | C10 | N12 | O21 | 161.9° | 180.0° |
| C10 | C6 | C1 | H1 | 1.8° | 0.0° |
| C6 | C10 | N12 | H12 | 18.2° | 0.1° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 2.6° | 0.2° |
| C1 | C2 | C3 | F8 | 179.5° | 180.0° |
| C2 | C3 | C4 | F8 | 178.1° | 179.9° |
| C2 | C3 | C4 | F7 | 178.8° | 179.8° |
| C3 | C2 | C1 | H1 | 179.5° | 180.0° |
| C4 | C3 | C2 | H2 | 177.4° | 179.8° |
| F8 | C3 | C4 | F7 | 0.7° | 0.1° |
| F8 | C3 | C2 | H2 | 0.5° | 0.1° |
| O11 | C10 | N12 | O21 | 0.8° | 0.1° |
| O11 | C10 | N12 | H12 | 179.3° | 180.0° |
| C10 | N12 | O21 | H12 | 180.0° | 179.9° |
| C10 | N12 | O21 | C22 | 178.1° | 180.0° |
| N12 | O21 | C22 | C25 | 150.1° | 180.0° |
| N12 | O21 | C22 | H221 | 89.6° | 60.0° |
| N12 | O21 | C22 | H222 | 29.9° | 60.1° |
| O21 | C22 | C25 | H221 | 120.3° | 120.0° |
| O21 | C22 | C25 | H222 | 120.3° | 120.0° |
| O21 | C22 | C25 | O26 | 141.0° | 65.1° |
| O21 | C22 | C25 | H25 | 100.4° | 55.0° |
| C22 | O21 | N12 | H12 | 2.0° | 0.1° |
| O21 | C22 | H221 | H222 | 119.2° | 120.1° |
| C22 | C25 | O26 | H25 | 117.9° | 120.0° |
| C22 | C25 | C24 | H241 | 161.0° | 54.9° |
| C22 | C25 | C24 | H242 | 37.9° | 65.0° |
| C25 | C22 | H221 | H222 | 119.2° | 120.0° |
| C22 | C25 | O26 | H26 | 55.8° | 59.9° |
| O26 | C25 | C24 | H241 | 35.8° | 174.9° |
| O26 | C25 | C24 | H242 | 87.4° | 55.0° |
| O26 | C25 | C22 | H221 | 98.8° | 55.0° |
| O26 | C25 | C22 | H222 | 20.7° | 175.0° |
| H14 | C14 | C15 | H15 | 0.6° | 0.1° |
| H241 | C24 | C25 | H25 | 82.6° | 65.0° |
| H241 | C24 | O23 | H23 | 61.6° | 60.0° |
| H242 | C24 | C25 | H25 | 154.2° | 175.0° |
| H242 | C24 | O23 | H23 | 61.6° | 60.0° |
| H25 | C25 | C22 | H221 | 19.9° | 175.0° |
| H25 | C25 | C22 | H222 | 139.4° | 64.9° |
| H25 | C25 | O26 | H26 | 62.2° | 180.0° |
| H1 | C1 | C2 | H2 | 0.5° | 0.1° |
