7IS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C25 | sing | 1.40Å | 1.37Å | |
| F3 | C25 | sing | 1.40Å | 1.37Å | |
| C25 | F2 | sing | 1.40Å | 1.37Å | |
| C25 | C13 | sing | 1.51Å | 1.53Å | |
| C13 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C23 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C19 | sing | 1.48Å | 1.53Å | |
| C19 | O4 | doub | 1.22Å | 1.19Å | |
| C19 | N5 | sing | 1.35Å | 1.47Å | |
| N5 | C10 | sing | 1.40Å | 1.46Å | |
| C14 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | N6 | sing | 1.40Å | 1.45Å | |
| N6 | C21 | sing | 1.39Å | 1.46Å | |
| C26 | C21 | doub | 1.39Å | 1.37Å | Aromatic |
| C26 | C27 | sing | 1.39Å | 1.36Å | Aromatic |
| C21 | N8 | sing | 1.33Å | 1.33Å | Aromatic |
| C27 | C24 | doub | 1.39Å | 1.37Å | Aromatic |
| N8 | N9 | doub | 1.28Å | 1.39Å | Aromatic |
| C24 | N9 | sing | 1.32Å | 1.33Å | Aromatic |
| C24 | CL7 | sing | 1.74Å | 1.79Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C22 | H4 | sing | 1.08Å | 1.08Å | |
| C26 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C23 | H9 | sing | 1.08Å | 1.08Å | |
| C27 | H10 | sing | 1.08Å | 1.08Å | |
| N5 | H11 | sing | 0.97Å | 1.00Å | |
| N6 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C25 | F3 | 111.2° | 109.5° |
| F1 | C25 | F2 | 109.1° | 109.5° |
| F1 | C25 | C13 | 109.8° | 109.5° |
| F3 | C25 | F2 | 109.7° | 109.5° |
| F3 | C25 | C13 | 107.7° | 109.5° |
| F2 | C25 | C13 | 109.3° | 109.5° |
| C25 | C13 | C22 | 120.6° | 119.9° |
| C25 | C13 | C18 | 119.3° | 119.9° |
| C22 | C13 | C18 | 120.0° | 120.2° |
| C13 | C22 | C23 | 119.8° | 120.3° |
| C13 | C22 | H4 | 120.1° | 119.9° |
| C13 | C18 | C12 | 120.1° | 119.8° |
| C13 | C18 | H8 | 119.9° | 120.1° |
| C22 | C23 | C20 | 120.4° | 120.1° |
| C23 | C22 | H4 | 120.1° | 119.8° |
| C22 | C23 | H9 | 119.8° | 119.9° |
| C18 | C12 | C20 | 119.9° | 119.7° |
| C18 | C12 | C19 | 118.8° | 120.1° |
| C12 | C18 | H8 | 119.9° | 120.1° |
| C23 | C20 | C12 | 119.8° | 119.9° |
| C23 | C20 | H3 | 120.1° | 120.1° |
| C20 | C23 | H9 | 119.8° | 120.0° |
| C20 | C12 | C19 | 121.3° | 120.2° |
| C12 | C20 | H3 | 120.1° | 120.1° |
| C12 | C19 | O4 | 117.5° | 120.0° |
| C12 | C19 | N5 | 120.9° | 120.0° |
| O4 | C19 | N5 | 121.6° | 120.0° |
| C19 | N5 | C10 | 121.7° | 120.0° |
| C19 | N5 | H11 | 119.2° | 120.0° |
| N5 | C10 | C14 | 119.3° | 120.0° |
| N5 | C10 | C15 | 120.9° | 120.0° |
| C10 | N5 | H11 | 119.1° | 120.0° |
| C10 | C14 | C16 | 120.7° | 120.0° |
| C14 | C10 | C15 | 119.7° | 120.0° |
| C10 | C14 | H6 | 119.6° | 120.0° |
| C14 | C16 | C11 | 119.3° | 120.0° |
| C16 | C14 | H6 | 119.6° | 120.0° |
| C14 | C16 | H7 | 120.3° | 120.0° |
| C10 | C15 | C17 | 119.8° | 120.0° |
| C10 | C15 | H1 | 120.1° | 120.0° |
| C16 | C11 | C17 | 120.7° | 120.0° |
| C16 | C11 | N6 | 118.9° | 120.0° |
| C11 | C16 | H7 | 120.4° | 120.0° |
| C15 | C17 | C11 | 119.7° | 120.0° |
| C17 | C15 | H1 | 120.1° | 120.0° |
| C15 | C17 | H2 | 120.1° | 120.0° |
| C17 | C11 | N6 | 120.4° | 120.0° |
| C11 | C17 | H2 | 120.1° | 120.0° |
| C11 | N6 | C21 | 118.5° | 120.0° |
| C11 | N6 | H12 | 120.8° | 120.0° |
| N6 | C21 | C26 | 121.0° | 120.1° |
| N6 | C21 | N8 | 119.6° | 120.2° |
| C21 | N6 | H12 | 120.8° | 120.1° |
| C21 | C26 | C27 | 120.1° | 117.9° |
| C26 | C21 | N8 | 119.4° | 119.7° |
| C21 | C26 | H5 | 120.0° | 121.0° |
| C26 | C27 | C24 | 120.1° | 118.0° |
| C27 | C26 | H5 | 120.0° | 121.1° |
| C26 | C27 | H10 | 120.0° | 121.0° |
| C21 | N8 | N9 | 120.8° | 122.1° |
| C27 | C24 | N9 | 119.8° | 119.9° |
| C27 | C24 | CL7 | 121.0° | 120.0° |
| C24 | C27 | H10 | 120.0° | 121.0° |
| N8 | N9 | C24 | 119.9° | 122.3° |
| N9 | C24 | CL7 | 119.2° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C25 | F3 | F2 | 120.8° | 120.0° |
| F1 | C25 | F3 | C13 | 120.4° | 120.0° |
| F1 | C25 | F2 | C13 | 120.1° | 120.0° |
| F1 | C25 | C13 | C22 | 15.0° | 120.0° |
| F1 | C25 | C13 | C18 | 165.3° | 59.7° |
| F3 | C25 | F2 | C13 | 117.9° | 120.0° |
| F3 | C25 | C13 | C22 | 136.2° | 120.0° |
| F3 | C25 | C13 | C18 | 44.1° | 60.3° |
| F2 | C25 | C13 | C22 | 104.7° | 0.0° |
| F2 | C25 | C13 | C18 | 75.0° | 179.7° |
| C25 | C13 | C22 | C18 | 179.7° | 179.7° |
| C25 | C13 | C22 | C23 | 179.1° | 179.7° |
| C25 | C13 | C18 | C12 | 179.6° | 179.7° |
| C25 | C13 | C22 | H4 | 0.9° | 0.3° |
| C25 | C13 | C18 | H8 | 0.4° | 0.3° |
| C13 | C22 | C23 | H4 | 180.0° | 180.0° |
| C22 | C13 | C18 | C12 | 0.1° | 0.1° |
| C13 | C22 | C23 | C20 | 1.0° | 0.0° |
| C22 | C13 | C18 | H8 | 179.9° | 180.0° |
| C13 | C22 | C23 | H9 | 179.0° | 180.0° |
| C18 | C13 | C22 | C23 | 0.6° | 0.0° |
| C13 | C18 | C12 | H8 | 180.0° | 180.0° |
| C13 | C18 | C12 | C20 | 0.0° | 0.0° |
| C13 | C18 | C12 | C19 | 179.9° | 179.9° |
| C18 | C13 | C22 | H4 | 179.4° | 180.0° |
| C22 | C23 | C20 | H9 | 180.0° | 179.9° |
| C22 | C23 | C20 | C12 | 0.9° | 0.0° |
| C22 | C23 | C20 | H3 | 179.1° | 180.0° |
| C18 | C12 | C20 | C23 | 0.4° | 0.0° |
| C18 | C12 | C20 | C19 | 179.8° | 180.0° |
| C18 | C12 | C19 | O4 | 31.3° | 0.0° |
| C18 | C12 | C19 | N5 | 149.3° | 180.0° |
| C18 | C12 | C20 | H3 | 179.6° | 180.0° |
| C23 | C20 | C12 | H3 | 180.0° | 180.0° |
| C23 | C20 | C12 | C19 | 179.4° | 180.0° |
| C20 | C23 | C22 | H4 | 179.0° | 180.0° |
| C20 | C12 | C19 | O4 | 148.5° | 180.0° |
| C20 | C12 | C19 | N5 | 30.9° | 0.0° |
| C20 | C12 | C18 | H8 | 180.0° | 180.0° |
| C12 | C20 | C23 | H9 | 179.1° | 180.0° |
| C12 | C19 | O4 | N5 | 179.4° | 180.0° |
| C12 | C19 | N5 | C10 | 179.6° | 174.5° |
| C19 | C12 | C20 | H3 | 0.6° | 0.0° |
| C19 | C12 | C18 | H8 | 0.1° | 0.0° |
| C12 | C19 | N5 | H11 | 0.4° | 5.5° |
| O4 | C19 | N5 | C10 | 1.0° | 5.5° |
| O4 | C19 | N5 | H11 | 179.0° | 174.6° |
| C19 | N5 | C10 | H11 | 180.0° | 179.9° |
| C19 | N5 | C10 | C14 | 48.8° | 34.9° |
| C19 | N5 | C10 | C15 | 132.0° | 145.3° |
| N5 | C10 | C14 | C15 | 179.3° | 179.8° |
| N5 | C10 | C14 | C16 | 179.6° | 179.7° |
| N5 | C10 | C15 | C17 | 179.8° | 179.8° |
| N5 | C10 | C15 | H1 | 0.2° | 0.2° |
| N5 | C10 | C14 | H6 | 0.3° | 0.2° |
| C10 | C14 | C16 | H6 | 180.0° | 179.9° |
| C10 | C14 | C16 | C11 | 0.0° | 0.0° |
| C14 | C10 | C15 | C17 | 0.6° | 0.0° |
| C14 | C10 | C15 | H1 | 179.4° | 180.0° |
| C10 | C14 | C16 | H7 | 180.0° | 179.9° |
| C14 | C10 | N5 | H11 | 131.3° | 145.0° |
| C16 | C14 | C10 | C15 | 0.4° | 0.1° |
| C14 | C16 | C11 | H7 | 180.0° | 180.0° |
| C14 | C16 | C11 | C17 | 0.1° | 0.0° |
| C14 | C16 | C11 | N6 | 179.2° | 180.0° |
| C10 | C15 | C17 | H1 | 180.0° | 180.0° |
| C10 | C15 | C17 | C11 | 0.4° | 0.0° |
| C10 | C15 | C17 | H2 | 179.6° | 180.0° |
| C15 | C10 | C14 | H6 | 179.6° | 180.0° |
| C15 | C10 | N5 | H11 | 48.0° | 34.8° |
| C16 | C11 | C17 | C15 | 0.0° | 0.0° |
| C16 | C11 | C17 | N6 | 179.4° | 179.9° |
| C16 | C11 | N6 | C21 | 77.8° | 145.5° |
| C16 | C11 | C17 | H2 | 180.0° | 180.0° |
| C11 | C16 | C14 | H6 | 179.9° | 179.9° |
| C16 | C11 | N6 | H12 | 102.2° | 34.6° |
| C15 | C17 | C11 | H2 | 180.0° | 180.0° |
| C15 | C17 | C11 | N6 | 179.4° | 180.0° |
| C17 | C11 | N6 | C21 | 101.6° | 34.6° |
| C11 | C17 | C15 | H1 | 179.6° | 180.0° |
| C17 | C11 | C16 | H7 | 179.9° | 180.0° |
| C17 | C11 | N6 | H12 | 78.4° | 145.3° |
| C11 | N6 | C21 | H12 | 180.0° | 179.9° |
| C11 | N6 | C21 | C26 | 4.2° | 174.5° |
| C11 | N6 | C21 | N8 | 175.5° | 5.8° |
| N6 | C11 | C17 | H2 | 0.6° | 0.0° |
| N6 | C11 | C16 | H7 | 0.8° | 0.1° |
| N6 | C21 | C26 | N8 | 179.7° | 179.7° |
| N6 | C21 | C26 | C27 | 179.9° | 179.7° |
| N6 | C21 | N8 | N9 | 179.7° | 179.7° |
| N6 | C21 | C26 | H5 | 0.1° | 0.2° |
| C21 | C26 | C27 | H5 | 180.0° | 179.9° |
| C21 | C26 | C27 | C24 | 0.1° | 0.0° |
| C26 | C21 | N8 | N9 | 0.1° | 0.0° |
| C21 | C26 | C27 | H10 | 179.8° | 180.0° |
| C26 | C21 | N6 | H12 | 175.8° | 5.4° |
| C27 | C26 | C21 | N8 | 0.2° | 0.0° |
| C26 | C27 | C24 | H10 | 180.0° | 180.0° |
| C26 | C27 | C24 | N9 | 0.0° | 0.1° |
| C26 | C27 | C24 | CL7 | 179.8° | 180.0° |
| C21 | N8 | N9 | C24 | 0.1° | 0.1° |
| N8 | C21 | C26 | H5 | 179.8° | 179.9° |
| N8 | C21 | N6 | H12 | 4.5° | 174.3° |
| C27 | C24 | N9 | N8 | 0.1° | 0.1° |
| C27 | C24 | N9 | CL7 | 179.9° | 179.9° |
| C24 | C27 | C26 | H5 | 179.9° | 179.9° |
| N8 | N9 | C24 | CL7 | 179.7° | 180.0° |
| N9 | C24 | C27 | H10 | 180.0° | 180.0° |
| CL7 | C24 | C27 | H10 | 0.2° | 0.1° |
| H1 | C15 | C17 | H2 | 0.4° | 0.0° |
| H3 | C20 | C23 | H9 | 0.9° | 0.1° |
| H4 | C22 | C23 | H9 | 1.0° | 0.0° |
| H5 | C26 | C27 | H10 | 0.2° | 0.1° |
| H6 | C14 | C16 | H7 | 0.1° | 0.0° |
