I39
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O10 | C9 | doub | 1.22Å | 1.22Å | |
| C9 | C4 | sing | 1.47Å | 1.50Å | |
| C9 | C11 | sing | 1.48Å | 1.50Å | |
| C4 | C3 | doub | 1.40Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | F8 | sing | 1.35Å | 1.34Å | |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | F7 | sing | 1.35Å | 1.34Å | |
| C11 | C16 | doub | 1.40Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.41Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | N14 | doub | 1.32Å | 1.31Å | Aromatic |
| N14 | O23 | sing | 1.42Å | 1.42Å | |
| N14 | C13 | sing | 1.33Å | 1.34Å | Aromatic |
| C13 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C17 | sing | 1.48Å | 1.49Å | Aromatic |
| C12 | N24 | sing | 1.39Å | 1.36Å | |
| C17 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C25 | sing | 1.51Å | 1.51Å | |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| N24 | HN24 | sing | 0.97Å | 1.00Å | |
| N24 | HN2A | sing | 0.97Å | 1.00Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C25 | H25B | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O10 | C9 | C4 | 120.2° | 120.0° |
| O10 | C9 | C11 | 119.6° | 120.0° |
| C4 | C9 | C11 | 120.2° | 120.0° |
| C9 | C4 | C3 | 119.5° | 120.1° |
| C9 | C4 | C5 | 121.1° | 120.1° |
| C9 | C11 | C16 | 118.2° | 120.9° |
| C9 | C11 | C12 | 123.5° | 121.0° |
| C3 | C4 | C5 | 119.4° | 119.7° |
| C4 | C3 | F8 | 120.8° | 120.1° |
| C4 | C3 | C2 | 120.6° | 119.8° |
| C4 | C5 | C6 | 120.2° | 119.9° |
| C4 | C5 | H5 | 119.9° | 120.1° |
| F8 | C3 | C2 | 118.6° | 120.1° |
| C3 | C2 | C1 | 120.0° | 120.1° |
| C3 | C2 | H2 | 120.0° | 119.9° |
| C2 | C1 | C6 | 119.8° | 120.3° |
| C2 | C1 | F7 | 118.2° | 119.9° |
| C1 | C2 | H2 | 120.0° | 120.0° |
| C5 | C6 | C1 | 120.0° | 120.2° |
| C6 | C5 | H5 | 119.9° | 120.1° |
| C5 | C6 | H6 | 120.0° | 119.9° |
| C6 | C1 | F7 | 122.1° | 119.9° |
| C1 | C6 | H6 | 120.0° | 119.9° |
| C16 | C11 | C12 | 118.2° | 118.1° |
| C11 | C16 | C15 | 120.0° | 119.3° |
| C11 | C16 | H16 | 120.0° | 120.3° |
| C11 | C12 | C13 | 119.0° | 118.7° |
| C11 | C12 | N24 | 121.2° | 120.7° |
| C16 | C15 | N14 | 120.9° | 121.3° |
| C15 | C16 | H16 | 120.0° | 120.4° |
| C16 | C15 | H15 | 119.6° | 119.3° |
| C15 | N14 | O23 | 117.5° | 118.9° |
| C15 | N14 | C13 | 121.6° | 122.0° |
| N14 | C15 | H15 | 119.6° | 119.4° |
| O23 | N14 | C13 | 120.8° | 119.0° |
| N14 | C13 | C12 | 120.3° | 120.5° |
| N14 | C13 | C17 | 120.5° | 119.7° |
| C12 | C13 | C17 | 119.3° | 119.8° |
| C13 | C12 | N24 | 119.7° | 120.6° |
| C13 | C17 | C22 | 121.9° | 120.1° |
| C13 | C17 | C18 | 118.0° | 120.2° |
| C12 | N24 | HN24 | 109.5° | 120.0° |
| C12 | N24 | HN2A | 109.5° | 120.0° |
| C22 | C17 | C18 | 120.0° | 119.8° |
| C17 | C22 | C25 | 122.0° | 120.1° |
| C17 | C22 | C21 | 119.7° | 119.9° |
| C17 | C18 | C19 | 120.3° | 119.8° |
| C17 | C18 | H18 | 119.9° | 120.0° |
| C25 | C22 | C21 | 118.3° | 120.0° |
| C22 | C25 | H25 | 109.5° | 109.5° |
| C22 | C25 | H25A | 109.4° | 109.5° |
| C22 | C25 | H25B | 109.5° | 109.5° |
| C22 | C21 | C20 | 120.1° | 120.1° |
| C22 | C21 | H21 | 119.9° | 119.9° |
| C21 | C20 | C19 | 120.2° | 120.3° |
| C20 | C21 | H21 | 119.9° | 120.0° |
| C21 | C20 | H20 | 119.9° | 119.8° |
| C20 | C19 | C18 | 119.6° | 120.2° |
| C19 | C20 | H20 | 119.9° | 119.9° |
| C20 | C19 | H19 | 120.2° | 119.9° |
| C18 | C19 | H19 | 120.2° | 119.9° |
| C19 | C18 | H18 | 119.8° | 120.1° |
| HN24 | N24 | HN2A | 109.5° | 120.0° |
| H25 | C25 | H25A | 109.5° | 109.5° |
| H25 | C25 | H25B | 109.4° | 109.4° |
| H25A | C25 | H25B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O10 | C9 | C4 | C11 | 180.0° | 179.7° |
| O10 | C9 | C4 | C3 | 109.3° | 5.1° |
| O10 | C9 | C4 | C5 | 70.5° | 174.6° |
| O10 | C9 | C11 | C16 | 164.6° | 75.7° |
| O10 | C9 | C11 | C12 | 13.7° | 104.0° |
| C9 | C4 | C3 | C5 | 179.8° | 179.7° |
| C9 | C4 | C3 | F8 | 0.0° | 0.1° |
| C9 | C4 | C3 | C2 | 179.5° | 180.0° |
| C9 | C4 | C5 | C6 | 179.7° | 180.0° |
| C4 | C9 | C11 | C16 | 15.3° | 104.0° |
| C4 | C9 | C11 | C12 | 166.3° | 76.2° |
| C9 | C4 | C5 | H5 | 0.3° | 0.0° |
| C11 | C9 | C4 | C3 | 70.7° | 175.2° |
| C11 | C9 | C4 | C5 | 109.5° | 5.1° |
| C9 | C11 | C16 | C12 | 178.4° | 179.8° |
| C9 | C11 | C16 | C15 | 179.8° | 180.0° |
| C9 | C11 | C12 | C13 | 178.6° | 179.7° |
| C9 | C11 | C12 | N24 | 0.7° | 0.0° |
| C9 | C11 | C16 | H16 | 0.2° | 0.0° |
| C4 | C3 | F8 | C2 | 179.5° | 179.9° |
| C4 | C3 | C2 | C1 | 0.3° | 0.1° |
| C3 | C4 | C5 | C6 | 0.1° | 0.2° |
| C4 | C3 | C2 | H2 | 179.7° | 180.0° |
| C3 | C4 | C5 | H5 | 179.9° | 179.7° |
| C5 | C4 | C3 | F8 | 179.8° | 179.7° |
| C5 | C4 | C3 | C2 | 0.3° | 0.2° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.0° | 0.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| F8 | C3 | C2 | C1 | 179.9° | 180.0° |
| F8 | C3 | C2 | H2 | 0.2° | 0.1° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.1° | 0.3° |
| C3 | C2 | C1 | F7 | 179.0° | 179.9° |
| C2 | C1 | C6 | C5 | 0.0° | 0.3° |
| C2 | C1 | C6 | F7 | 179.2° | 179.7° |
| C2 | C1 | C6 | H6 | 180.0° | 179.7° |
| C5 | C6 | C1 | H6 | 180.0° | 180.0° |
| C5 | C6 | C1 | F7 | 179.2° | 180.0° |
| C6 | C1 | C2 | H2 | 179.9° | 179.7° |
| C1 | C6 | C5 | H5 | 180.0° | 180.0° |
| F7 | C1 | C2 | H2 | 1.0° | 0.0° |
| F7 | C1 | C6 | H6 | 0.8° | 0.0° |
| C11 | C16 | C15 | H16 | 180.0° | 180.0° |
| C11 | C16 | C15 | N14 | 1.4° | 0.1° |
| C16 | C11 | C12 | C13 | 0.3° | 0.5° |
| C16 | C11 | C12 | N24 | 179.1° | 179.8° |
| C11 | C16 | C15 | H15 | 178.7° | 180.0° |
| C12 | C11 | C16 | C15 | 1.4° | 0.2° |
| C11 | C12 | C13 | N14 | 0.8° | 0.5° |
| C11 | C12 | C13 | N24 | 179.4° | 179.8° |
| C11 | C12 | C13 | C17 | 179.5° | 179.8° |
| C12 | C11 | C16 | H16 | 178.6° | 179.8° |
| C11 | C12 | N24 | HN24 | 69.2° | 5.1° |
| C11 | C12 | N24 | HN2A | 50.8° | 175.1° |
| C16 | C15 | N14 | H15 | 180.0° | 179.9° |
| C16 | C15 | N14 | O23 | 179.4° | 180.0° |
| C16 | C15 | N14 | C13 | 0.2° | 0.1° |
| C15 | N14 | O23 | C13 | 179.7° | 180.0° |
| C15 | N14 | C13 | C12 | 0.9° | 0.2° |
| C15 | N14 | C13 | C17 | 179.6° | 179.9° |
| N14 | C15 | C16 | H16 | 178.6° | 179.9° |
| O23 | N14 | C13 | C12 | 179.5° | 179.7° |
| O23 | N14 | C13 | C17 | 0.8° | 0.0° |
| O23 | N14 | C15 | H15 | 0.5° | 0.1° |
| N14 | C13 | C12 | C17 | 178.7° | 179.7° |
| N14 | C13 | C12 | N24 | 179.8° | 179.7° |
| N14 | C13 | C17 | C22 | 91.8° | 90.1° |
| N14 | C13 | C17 | C18 | 89.4° | 89.7° |
| C13 | N14 | C15 | H15 | 179.8° | 180.0° |
| C12 | C13 | C17 | C22 | 89.5° | 90.2° |
| C12 | C13 | C17 | C18 | 89.3° | 90.0° |
| C13 | C12 | N24 | HN24 | 110.1° | 174.7° |
| C13 | C12 | N24 | HN2A | 129.9° | 5.2° |
| C17 | C13 | C12 | N24 | 1.1° | 0.0° |
| C13 | C17 | C22 | C18 | 178.8° | 179.8° |
| C13 | C17 | C22 | C25 | 0.9° | 0.1° |
| C13 | C17 | C22 | C21 | 179.2° | 180.0° |
| C13 | C17 | C18 | C19 | 178.9° | 179.7° |
| C13 | C17 | C18 | H18 | 1.1° | 0.0° |
| C12 | N24 | HN24 | HN2A | 120.0° | 179.9° |
| C17 | C22 | C25 | C21 | 179.9° | 179.9° |
| C17 | C22 | C21 | C20 | 0.7° | 0.0° |
| C22 | C17 | C18 | C19 | 0.1° | 0.5° |
| C17 | C22 | C25 | H25 | 84.8° | 90.0° |
| C17 | C22 | C25 | H25A | 35.3° | 150.0° |
| C17 | C22 | C25 | H25B | 155.3° | 30.0° |
| C17 | C22 | C21 | H21 | 179.3° | 180.0° |
| C22 | C17 | C18 | H18 | 179.9° | 179.8° |
| C18 | C17 | C22 | C25 | 179.7° | 179.7° |
| C18 | C17 | C22 | C21 | 0.4° | 0.2° |
| C17 | C18 | C19 | C20 | 0.0° | 0.5° |
| C17 | C18 | C19 | H18 | 180.0° | 179.7° |
| C17 | C18 | C19 | H19 | 180.0° | 179.7° |
| C25 | C22 | C21 | C20 | 179.4° | 180.0° |
| C22 | C25 | H25 | H25A | 120.0° | 120.0° |
| C22 | C25 | H25 | H25B | 120.0° | 120.0° |
| C22 | C25 | H25A | H25B | 120.0° | 120.0° |
| C25 | C22 | C21 | H21 | 0.6° | 0.0° |
| C22 | C21 | C20 | H21 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 0.6° | 0.0° |
| C21 | C22 | C25 | H25 | 95.1° | 90.0° |
| C21 | C22 | C25 | H25A | 144.9° | 30.0° |
| C21 | C22 | C25 | H25B | 24.8° | 150.0° |
| C22 | C21 | C20 | H20 | 179.4° | 180.0° |
| C21 | C20 | C19 | H20 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 0.3° | 0.3° |
| C21 | C20 | C19 | H19 | 179.7° | 179.9° |
| C20 | C19 | C18 | H19 | 180.0° | 179.8° |
| C19 | C20 | C21 | H21 | 179.4° | 180.0° |
| C20 | C19 | C18 | H18 | 180.0° | 179.8° |
| C18 | C19 | C20 | H20 | 179.7° | 179.7° |
| H5 | C5 | C6 | H6 | 0.1° | 0.0° |
| H16 | C16 | C15 | H15 | 1.4° | 0.0° |
| H25 | C25 | H25A | H25B | 120.0° | 120.0° |
| H21 | C21 | C20 | H20 | 0.6° | 0.0° |
| H20 | C20 | C19 | H19 | 0.2° | 0.1° |
| H19 | C19 | C18 | H18 | 0.0° | 0.0° |
