5YK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C17 | sing | 1.53Å | 1.53Å | |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
| C23 | C24 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | C17 | sing | 1.51Å | 1.52Å | |
| C20 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C27 | sing | 1.39Å | 1.41Å | Aromatic |
| C24 | O25 | sing | 1.36Å | 1.37Å | |
| C17 | N16 | sing | 1.46Å | 1.47Å | |
| O25 | C26 | sing | 1.43Å | 1.44Å | |
| N16 | C14 | sing | 1.35Å | 1.36Å | |
| C10 | N9 | doub | 1.31Å | 1.34Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
| C14 | C11 | sing | 1.48Å | 1.49Å | |
| C14 | O15 | doub | 1.22Å | 1.23Å | |
| N9 | C8 | sing | 1.33Å | 1.34Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.41Å | Aromatic |
| F1 | C2 | sing | 1.35Å | 1.34Å | |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C8 | C4 | sing | 1.48Å | 1.49Å | |
| C8 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | N7 | sing | 1.32Å | 1.33Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.42Å | Aromatic |
| N7 | C6 | doub | 1.32Å | 1.33Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C19 | H6 | sing | 1.09Å | 1.10Å | |
| C19 | H7 | sing | 1.09Å | 1.10Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C23 | H10 | sing | 1.08Å | 1.08Å | |
| C27 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| N16 | H14 | sing | 0.97Å | 1.00Å | |
| C22 | H15 | sing | 1.08Å | 1.08Å | |
| C26 | H16 | sing | 1.09Å | 1.10Å | |
| C26 | H17 | sing | 1.09Å | 1.10Å | |
| C26 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C17 | C20 | 109.9° | 109.4° |
| C19 | C17 | N16 | 109.8° | 109.5° |
| C19 | C17 | H5 | 108.9° | 109.5° |
| C17 | C19 | H6 | 109.5° | 109.5° |
| C17 | C19 | H7 | 109.5° | 109.5° |
| C17 | C19 | H8 | 109.5° | 109.4° |
| C21 | C22 | C23 | 120.3° | 120.0° |
| C22 | C21 | C20 | 120.3° | 120.2° |
| C22 | C21 | H9 | 119.9° | 119.9° |
| C21 | C22 | H15 | 119.8° | 120.0° |
| C22 | C23 | C24 | 120.6° | 120.0° |
| C22 | C23 | H10 | 119.7° | 120.0° |
| C23 | C22 | H15 | 119.9° | 120.0° |
| C21 | C20 | C17 | 123.1° | 120.0° |
| C21 | C20 | C27 | 119.2° | 120.1° |
| C20 | C21 | H9 | 119.9° | 119.9° |
| C23 | C24 | C27 | 118.7° | 119.9° |
| C23 | C24 | O25 | 117.4° | 120.1° |
| C24 | C23 | H10 | 119.7° | 120.0° |
| C17 | C20 | C27 | 117.6° | 119.9° |
| C20 | C17 | N16 | 109.5° | 109.5° |
| C20 | C17 | H5 | 109.0° | 109.4° |
| C20 | C27 | C24 | 121.0° | 119.9° |
| C20 | C27 | H11 | 119.5° | 120.1° |
| C27 | C24 | O25 | 123.9° | 120.0° |
| C24 | C27 | H11 | 119.5° | 120.1° |
| C24 | O25 | C26 | 122.0° | 117.0° |
| C17 | N16 | C14 | 123.2° | 120.0° |
| N16 | C17 | H5 | 109.7° | 109.5° |
| C17 | N16 | H14 | 118.4° | 120.0° |
| O25 | C26 | H16 | 109.5° | 109.5° |
| O25 | C26 | H17 | 109.5° | 109.5° |
| O25 | C26 | H18 | 109.5° | 109.4° |
| N16 | C14 | C11 | 119.9° | 120.0° |
| N16 | C14 | O15 | 121.3° | 120.0° |
| C14 | N16 | H14 | 118.4° | 120.0° |
| N9 | C10 | C11 | 121.2° | 120.7° |
| C10 | N9 | C8 | 122.5° | 121.8° |
| N9 | C10 | H12 | 119.4° | 119.6° |
| C10 | C11 | C14 | 124.2° | 120.5° |
| C10 | C11 | C12 | 117.5° | 119.1° |
| C11 | C10 | H12 | 119.4° | 119.7° |
| C11 | C14 | O15 | 118.8° | 120.0° |
| C14 | C11 | C12 | 118.3° | 120.4° |
| N9 | C8 | C4 | 121.6° | 119.6° |
| N9 | C8 | C13 | 118.4° | 120.8° |
| C11 | C12 | C13 | 118.9° | 118.3° |
| C11 | C12 | H4 | 120.5° | 120.8° |
| F1 | C2 | C3 | 120.7° | 119.6° |
| F1 | C2 | N7 | 117.9° | 119.6° |
| C2 | C3 | C4 | 118.9° | 119.0° |
| C3 | C2 | N7 | 121.4° | 120.9° |
| C2 | C3 | H1 | 120.5° | 120.5° |
| C3 | C4 | C8 | 121.6° | 120.9° |
| C3 | C4 | C5 | 116.9° | 118.2° |
| C4 | C3 | H1 | 120.6° | 120.5° |
| C4 | C8 | C13 | 120.0° | 119.6° |
| C8 | C4 | C5 | 121.5° | 120.9° |
| C8 | C13 | C12 | 121.5° | 119.3° |
| C8 | C13 | H13 | 119.2° | 120.4° |
| C2 | N7 | C6 | 121.4° | 121.9° |
| C13 | C12 | H4 | 120.5° | 120.8° |
| C12 | C13 | H13 | 119.3° | 120.4° |
| C4 | C5 | C6 | 120.0° | 119.1° |
| C4 | C5 | H2 | 120.0° | 120.5° |
| N7 | C6 | C5 | 121.3° | 121.0° |
| N7 | C6 | H3 | 119.4° | 119.5° |
| C6 | C5 | H2 | 119.9° | 120.4° |
| C5 | C6 | H3 | 119.3° | 119.6° |
| H6 | C19 | H7 | 109.5° | 109.5° |
| H6 | C19 | H8 | 109.4° | 109.5° |
| H7 | C19 | H8 | 109.5° | 109.5° |
| H16 | C26 | H17 | 109.4° | 109.4° |
| H16 | C26 | H18 | 109.5° | 109.5° |
| H17 | C26 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C17 | C20 | C21 | 91.4° | 80.0° |
| C19 | C17 | C20 | N16 | 120.6° | 120.0° |
| C19 | C17 | C20 | H5 | 119.3° | 120.0° |
| C19 | C17 | C20 | C27 | 88.4° | 100.0° |
| C19 | C17 | N16 | H5 | 119.6° | 120.0° |
| C19 | C17 | N16 | C14 | 148.3° | 85.0° |
| C17 | C19 | H6 | H7 | 120.0° | 120.0° |
| C17 | C19 | H6 | H8 | 120.0° | 119.9° |
| C17 | C19 | H7 | H8 | 120.0° | 120.0° |
| C19 | C17 | N16 | H14 | 31.7° | 95.0° |
| C21 | C22 | C23 | H15 | 180.0° | 180.0° |
| C22 | C21 | C20 | H9 | 180.0° | 179.8° |
| C21 | C22 | C23 | C24 | 0.0° | 0.0° |
| C22 | C21 | C20 | C17 | 179.8° | 179.8° |
| C22 | C21 | C20 | C27 | 0.4° | 0.3° |
| C21 | C22 | C23 | H10 | 180.0° | 179.8° |
| C23 | C22 | C21 | C20 | 0.4° | 0.0° |
| C22 | C23 | C24 | H10 | 180.0° | 179.8° |
| C22 | C23 | C24 | C27 | 0.5° | 0.3° |
| C22 | C23 | C24 | O25 | 179.9° | 179.8° |
| C23 | C22 | C21 | H9 | 179.6° | 179.7° |
| C21 | C20 | C17 | C27 | 179.8° | 180.0° |
| C21 | C20 | C27 | C24 | 0.1° | 0.6° |
| C21 | C20 | C17 | N16 | 29.2° | 40.0° |
| C21 | C20 | C17 | H5 | 149.3° | 160.0° |
| C21 | C20 | C27 | H11 | 179.9° | 180.0° |
| C20 | C21 | C22 | H15 | 179.5° | 180.0° |
| C23 | C24 | C27 | C20 | 0.6° | 0.6° |
| C23 | C24 | C27 | O25 | 179.6° | 180.0° |
| C23 | C24 | O25 | C26 | 169.5° | 0.0° |
| C23 | C24 | C27 | H11 | 179.4° | 180.0° |
| C24 | C23 | C22 | H15 | 180.0° | 180.0° |
| C17 | C20 | C27 | C24 | 179.7° | 179.5° |
| C20 | C17 | N16 | H5 | 119.7° | 120.0° |
| C20 | C17 | N16 | C14 | 91.0° | 155.0° |
| C20 | C17 | C19 | H6 | 180.0° | 60.0° |
| C20 | C17 | C19 | H7 | 60.0° | 60.0° |
| C20 | C17 | C19 | H8 | 60.0° | 180.0° |
| C17 | C20 | C21 | H9 | 0.2° | 0.0° |
| C17 | C20 | C27 | H11 | 0.3° | 0.0° |
| C20 | C17 | N16 | H14 | 89.0° | 24.9° |
| C20 | C27 | C24 | H11 | 180.0° | 179.4° |
| C20 | C27 | C24 | O25 | 179.9° | 179.5° |
| C27 | C20 | C17 | N16 | 151.0° | 140.1° |
| C27 | C20 | C17 | H5 | 30.9° | 20.0° |
| C27 | C20 | C21 | H9 | 179.6° | 180.0° |
| C27 | C24 | O25 | C26 | 10.9° | 180.0° |
| C27 | C24 | C23 | H10 | 179.5° | 180.0° |
| O25 | C24 | C23 | H10 | 0.1° | 0.0° |
| O25 | C24 | C27 | H11 | 0.2° | 0.0° |
| C24 | O25 | C26 | H16 | 180.0° | 60.0° |
| C24 | O25 | C26 | H17 | 60.0° | 60.0° |
| C24 | O25 | C26 | H18 | 60.0° | 180.0° |
| C17 | N16 | C14 | H14 | 180.0° | 179.9° |
| C17 | N16 | C14 | C11 | 178.4° | 180.0° |
| C17 | N16 | C14 | O15 | 0.4° | 0.0° |
| N16 | C17 | C19 | H6 | 59.5° | 180.0° |
| N16 | C17 | C19 | H7 | 179.5° | 59.9° |
| N16 | C17 | C19 | H8 | 60.5° | 60.1° |
| O25 | C26 | H16 | H17 | 120.0° | 120.0° |
| O25 | C26 | H16 | H18 | 120.0° | 120.0° |
| O25 | C26 | H17 | H18 | 120.0° | 120.0° |
| N16 | C14 | C11 | C10 | 30.7° | 0.2° |
| N16 | C14 | C11 | O15 | 178.8° | 180.0° |
| N16 | C14 | C11 | C12 | 148.3° | 180.0° |
| C14 | N16 | C17 | H5 | 28.6° | 35.0° |
| N9 | C10 | C11 | H12 | 180.0° | 180.0° |
| N9 | C10 | C11 | C14 | 179.1° | 180.0° |
| N9 | C10 | C11 | C12 | 0.1° | 0.3° |
| C10 | N9 | C8 | C4 | 179.9° | 180.0° |
| C10 | N9 | C8 | C13 | 0.3° | 0.2° |
| C10 | C11 | C14 | C12 | 179.0° | 179.8° |
| C10 | C11 | C14 | O15 | 150.5° | 179.8° |
| C11 | C10 | N9 | C8 | 0.1° | 0.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.3° |
| C10 | C11 | C12 | H4 | 179.8° | 180.0° |
| C14 | C11 | C12 | C13 | 179.2° | 180.0° |
| C14 | C11 | C12 | H4 | 0.8° | 0.3° |
| C14 | C11 | C10 | H12 | 0.8° | 0.0° |
| C11 | C14 | N16 | H14 | 1.7° | 0.1° |
| O15 | C14 | C11 | C12 | 30.5° | 0.0° |
| O15 | C14 | N16 | H14 | 179.6° | 179.9° |
| N9 | C8 | C4 | C3 | 32.6° | 0.3° |
| N9 | C8 | C4 | C13 | 179.8° | 179.8° |
| N9 | C8 | C13 | C12 | 0.2° | 0.2° |
| N9 | C8 | C4 | C5 | 147.4° | 179.8° |
| C8 | N9 | C10 | H12 | 180.0° | 180.0° |
| N9 | C8 | C13 | H13 | 179.8° | 179.7° |
| C11 | C12 | C13 | C8 | 0.0° | 0.0° |
| C11 | C12 | C13 | H4 | 180.0° | 179.7° |
| C12 | C11 | C10 | H12 | 179.8° | 179.7° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| F1 | C2 | C3 | N7 | 179.9° | 179.7° |
| F1 | C2 | C3 | C4 | 180.0° | 179.7° |
| F1 | C2 | N7 | C6 | 179.9° | 179.8° |
| F1 | C2 | C3 | H1 | 0.1° | 0.3° |
| C2 | C3 | C4 | H1 | 180.0° | 179.9° |
| C2 | C3 | C4 | C8 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.1° |
| C3 | C2 | N7 | C6 | 0.2° | 0.1° |
| C3 | C4 | C8 | C5 | 180.0° | 179.9° |
| C3 | C4 | C8 | C13 | 147.2° | 180.0° |
| C4 | C3 | C2 | N7 | 0.1° | 0.1° |
| C3 | C4 | C5 | C6 | 0.2° | 0.1° |
| C3 | C4 | C5 | H2 | 179.8° | 180.0° |
| C4 | C8 | C13 | C12 | 179.9° | 180.0° |
| C8 | C4 | C5 | C6 | 179.8° | 180.0° |
| C8 | C4 | C3 | H1 | 0.1° | 0.1° |
| C8 | C4 | C5 | H2 | 0.2° | 0.0° |
| C4 | C8 | C13 | H13 | 0.1° | 0.0° |
| C8 | C13 | C12 | H13 | 180.0° | 179.9° |
| C13 | C8 | C4 | C5 | 32.7° | 0.0° |
| C8 | C13 | C12 | H4 | 180.0° | 179.8° |
| C2 | N7 | C6 | C5 | 0.1° | 0.1° |
| N7 | C2 | C3 | H1 | 179.8° | 180.0° |
| C2 | N7 | C6 | H3 | 179.9° | 180.0° |
| C4 | C5 | C6 | N7 | 0.1° | 0.1° |
| C4 | C5 | C6 | H2 | 180.0° | 179.9° |
| C5 | C4 | C3 | H1 | 180.0° | 180.0° |
| C4 | C5 | C6 | H3 | 179.9° | 180.0° |
| N7 | C6 | C5 | H3 | 180.0° | 179.9° |
| N7 | C6 | C5 | H2 | 179.9° | 180.0° |
| H2 | C5 | C6 | H3 | 0.1° | 0.1° |
| H4 | C12 | C13 | H13 | 0.0° | 0.3° |
| H5 | C17 | C19 | H6 | 60.6° | 59.9° |
| H5 | C17 | C19 | H7 | 59.4° | 180.0° |
| H5 | C17 | C19 | H8 | 179.4° | 60.0° |
| H5 | C17 | N16 | H14 | 151.3° | 144.9° |
| H6 | C19 | H7 | H8 | 120.0° | 120.0° |
| H9 | C21 | C22 | H15 | 0.4° | 0.2° |
| H10 | C23 | C22 | H15 | 0.0° | 0.2° |
| H16 | C26 | H17 | H18 | 120.0° | 120.0° |
