H56
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.38Å | 1.32Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.53Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.53Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.32Å | Aromatic |
| C6 | F1 | sing | 1.35Å | 1.37Å | |
| C7 | C8 | sing | 1.38Å | 1.53Å | Aromatic |
| C8 | C3 | doub | 1.39Å | 1.32Å | Aromatic |
| C10 | C9 | sing | 1.53Å | 1.61Å | |
| C10 | C11 | sing | 1.53Å | 1.56Å | |
| C13 | C12 | sing | 1.51Å | 1.54Å | |
| C13 | C18 | doub | 1.38Å | 1.53Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.33Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.32Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.53Å | Aromatic |
| O1 | C1 | doub | 1.21Å | 1.19Å | |
| C2 | C9 | sing | 1.54Å | 1.34Å | |
| C2 | N1 | sing | 1.47Å | 1.50Å | |
| C2 | C19 | sing | 1.51Å | 1.58Å | |
| C3 | N1 | sing | 1.40Å | 1.47Å | |
| C9 | C1 | sing | 1.52Å | 1.50Å | |
| C12 | O3 | sing | 1.43Å | 1.39Å | |
| C12 | C11 | sing | 1.53Å | 1.55Å | |
| C16 | C17 | doub | 1.38Å | 1.53Å | Aromatic |
| C16 | F2 | sing | 1.35Å | 1.36Å | |
| C18 | C17 | sing | 1.38Å | 1.32Å | Aromatic |
| O2 | C22 | sing | 1.36Å | 1.41Å | |
| C19 | C20 | doub | 1.38Å | 1.32Å | Aromatic |
| C19 | C24 | sing | 1.38Å | 1.54Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.54Å | Aromatic |
| C21 | C22 | doub | 1.39Å | 1.33Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.53Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.32Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| O2 | H2O | sing | 0.97Å | 0.95Å | |
| O3 | H30 | sing | 0.97Å | 0.95Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| N1 | C1 | sing | 1.36Å | 1.76Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 119.8° | 119.9° |
| C4 | C5 | C6 | 120.1° | 120.1° |
| C5 | C4 | H4 | 120.1° | 120.1° |
| C4 | C5 | H5 | 120.0° | 120.0° |
| C4 | C3 | C8 | 120.0° | 119.9° |
| C4 | C3 | N1 | 120.8° | 120.0° |
| C3 | C4 | H4 | 120.1° | 120.0° |
| C5 | C6 | C7 | 120.1° | 120.1° |
| C5 | C6 | F1 | 120.1° | 119.9° |
| C6 | C5 | H5 | 119.9° | 120.0° |
| C7 | C6 | F1 | 119.9° | 120.0° |
| C6 | C7 | C8 | 119.9° | 120.1° |
| C6 | C7 | H7 | 120.1° | 120.0° |
| C7 | C8 | C3 | 120.1° | 119.9° |
| C8 | C7 | H7 | 120.0° | 120.0° |
| C7 | C8 | H8 | 119.9° | 120.0° |
| C8 | C3 | N1 | 119.2° | 120.0° |
| C3 | C8 | H8 | 120.0° | 120.0° |
| C9 | C10 | C11 | 109.5° | 109.5° |
| C10 | C9 | C2 | 111.7° | 113.7° |
| C10 | C9 | C1 | 112.0° | 113.7° |
| C9 | C10 | H10A | 109.5° | 109.5° |
| C9 | C10 | H10B | 109.5° | 109.4° |
| C10 | C9 | H9 | 109.6° | 112.9° |
| C10 | C11 | C12 | 109.5° | 109.5° |
| C11 | C10 | H10A | 109.4° | 109.5° |
| C11 | C10 | H10B | 109.5° | 109.5° |
| C10 | C11 | H11B | 109.5° | 109.5° |
| C10 | C11 | H11A | 109.5° | 109.5° |
| C12 | C13 | C18 | 115.8° | 119.9° |
| C12 | C13 | C14 | 125.1° | 120.0° |
| C13 | C12 | O3 | 105.8° | 109.4° |
| C13 | C12 | C11 | 118.1° | 109.5° |
| C13 | C12 | H12 | 107.7° | 109.5° |
| C18 | C13 | C14 | 119.0° | 120.0° |
| C13 | C18 | C17 | 120.9° | 120.0° |
| C13 | C18 | H18 | 119.5° | 120.0° |
| C13 | C14 | C15 | 120.2° | 120.0° |
| C13 | C14 | H14 | 119.9° | 120.0° |
| C16 | C15 | C14 | 120.2° | 120.0° |
| C15 | C16 | C17 | 119.9° | 120.0° |
| C15 | C16 | F2 | 120.2° | 120.0° |
| C16 | C15 | H15 | 119.9° | 120.0° |
| C14 | C15 | H15 | 119.9° | 120.0° |
| C15 | C14 | H14 | 119.9° | 120.0° |
| O1 | C1 | C9 | 138.8° | 134.2° |
| O1 | C1 | N1 | 139.2° | 134.2° |
| C9 | C2 | N1 | 97.6° | 86.5° |
| C9 | C2 | C19 | 111.0° | 113.7° |
| C2 | C9 | C1 | 98.3° | 86.6° |
| C9 | C2 | H2 | 112.0° | 113.7° |
| C2 | C9 | H9 | 113.7° | 113.7° |
| N1 | C2 | C19 | 117.9° | 113.7° |
| C2 | N1 | C3 | 140.5° | 132.3° |
| N1 | C2 | H2 | 109.5° | 113.7° |
| C2 | N1 | C1 | 82.1° | 95.3° |
| C2 | C19 | C20 | 121.8° | 120.0° |
| C2 | C19 | C24 | 118.5° | 119.9° |
| C19 | C2 | H2 | 108.6° | 113.0° |
| C3 | N1 | C1 | 137.4° | 132.4° |
| C1 | C9 | H9 | 111.2° | 113.8° |
| C9 | C1 | N1 | 82.0° | 91.6° |
| O3 | C12 | C11 | 107.6° | 109.5° |
| O3 | C12 | H12 | 109.8° | 109.5° |
| C12 | O3 | H30 | 109.5° | 114.0° |
| C11 | C12 | H12 | 107.7° | 109.5° |
| C12 | C11 | H11B | 109.5° | 109.5° |
| C12 | C11 | H11A | 109.4° | 109.4° |
| C17 | C16 | F2 | 119.9° | 120.0° |
| C16 | C17 | C18 | 119.8° | 120.0° |
| C16 | C17 | H17 | 120.1° | 120.0° |
| C17 | C18 | H18 | 119.6° | 120.0° |
| C18 | C17 | H17 | 120.1° | 120.0° |
| O2 | C22 | C21 | 120.4° | 120.1° |
| O2 | C22 | C23 | 119.7° | 120.0° |
| C22 | O2 | H2O | 109.5° | 114.0° |
| C20 | C19 | C24 | 119.7° | 120.1° |
| C19 | C20 | C21 | 119.6° | 120.1° |
| C19 | C20 | H20 | 120.2° | 119.9° |
| C19 | C24 | C23 | 120.8° | 120.0° |
| C19 | C24 | H24 | 119.6° | 120.0° |
| C20 | C21 | C22 | 120.5° | 120.0° |
| C21 | C20 | H20 | 120.2° | 120.0° |
| C20 | C21 | H21 | 119.7° | 120.0° |
| C21 | C22 | C23 | 119.9° | 119.9° |
| C22 | C21 | H21 | 119.7° | 120.0° |
| C22 | C23 | C24 | 119.4° | 119.9° |
| C22 | C23 | H23 | 120.2° | 120.1° |
| C24 | C23 | H23 | 120.3° | 120.0° |
| C23 | C24 | H24 | 119.6° | 119.9° |
| H10A | C10 | H10B | 109.5° | 109.5° |
| H11B | C11 | H11A | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | H4 | 180.0° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.0° |
| C4 | C5 | C6 | F1 | 180.0° | 180.0° |
| C5 | C4 | C3 | C8 | 0.1° | 0.0° |
| C5 | C4 | C3 | N1 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C4 | C3 | C8 | C7 | 0.1° | 0.0° |
| C4 | C3 | C8 | N1 | 179.8° | 180.0° |
| C4 | C3 | N1 | C2 | 6.9° | 180.0° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C4 | C3 | C8 | H8 | 179.8° | 179.9° |
| C4 | C3 | N1 | C1 | 168.3° | 0.1° |
| C5 | C6 | C7 | F1 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.0° | 0.0° |
| C6 | C5 | C4 | H4 | 180.0° | 179.7° |
| C5 | C6 | C7 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C3 | 0.1° | 0.0° |
| C7 | C6 | C5 | H5 | 180.0° | 180.0° |
| C6 | C7 | C8 | H8 | 179.9° | 180.0° |
| F1 | C6 | C7 | C8 | 180.0° | 180.0° |
| F1 | C6 | C5 | H5 | 0.0° | 0.0° |
| F1 | C6 | C7 | H7 | 0.0° | 0.0° |
| C7 | C8 | C3 | H8 | 180.0° | 180.0° |
| C7 | C8 | C3 | N1 | 180.0° | 180.0° |
| C8 | C3 | N1 | C2 | 173.3° | 0.0° |
| C8 | C3 | C4 | H4 | 179.9° | 179.7° |
| C3 | C8 | C7 | H7 | 179.9° | 180.0° |
| C8 | C3 | N1 | C1 | 11.5° | 179.9° |
| C9 | C10 | C11 | H10A | 120.0° | 120.0° |
| C9 | C10 | C11 | H10B | 120.0° | 119.9° |
| C10 | C9 | C1 | O1 | 62.2° | 65.6° |
| C10 | C9 | C2 | C1 | 117.8° | 114.5° |
| C10 | C9 | C2 | H9 | 124.7° | 131.0° |
| C10 | C9 | C2 | N1 | 120.3° | 114.5° |
| C10 | C9 | C2 | C19 | 115.8° | 131.1° |
| C10 | C9 | C1 | H9 | 123.0° | 131.1° |
| C9 | C10 | C11 | C12 | 163.7° | 180.0° |
| C9 | C10 | H10A | H10B | 120.0° | 119.9° |
| C10 | C9 | C2 | H2 | 5.7° | 0.1° |
| C9 | C10 | C11 | H11B | 76.3° | 59.9° |
| C9 | C10 | C11 | H11A | 43.8° | 60.1° |
| C10 | C9 | C1 | N1 | 119.7° | 114.5° |
| C10 | C11 | C12 | C13 | 86.1° | 175.1° |
| C11 | C10 | C9 | C2 | 174.0° | 175.0° |
| C11 | C10 | C9 | C1 | 76.8° | 87.9° |
| C10 | C11 | C12 | O3 | 33.4° | 65.0° |
| C10 | C11 | C12 | H11B | 120.0° | 120.1° |
| C10 | C11 | C12 | H11A | 120.0° | 120.0° |
| C11 | C10 | H10A | H10B | 120.0° | 120.0° |
| C11 | C10 | C9 | H9 | 47.1° | 43.6° |
| C10 | C11 | C12 | H12 | 151.7° | 55.0° |
| C10 | C11 | H11B | H11A | 120.0° | 120.0° |
| C12 | C13 | C18 | C14 | 178.7° | 179.7° |
| C12 | C13 | C14 | C15 | 179.5° | 179.9° |
| C13 | C12 | O3 | C11 | 127.1° | 120.0° |
| C13 | C12 | O3 | H12 | 116.0° | 120.0° |
| C13 | C12 | C11 | H12 | 122.2° | 120.0° |
| C12 | C13 | C18 | C17 | 179.5° | 180.0° |
| C12 | C13 | C18 | H18 | 0.5° | 0.0° |
| C13 | C12 | O3 | H30 | 180.0° | 60.0° |
| C13 | C12 | C11 | H11B | 153.9° | 55.0° |
| C13 | C12 | C11 | H11A | 33.9° | 64.9° |
| C12 | C13 | C14 | H14 | 0.5° | 0.0° |
| C18 | C13 | C14 | C15 | 0.9° | 0.2° |
| C18 | C13 | C12 | O3 | 73.9° | 145.0° |
| C18 | C13 | C12 | C11 | 165.6° | 95.0° |
| C13 | C18 | C17 | C16 | 0.3° | 0.0° |
| C13 | C18 | C17 | H18 | 180.0° | 180.0° |
| C18 | C13 | C12 | H12 | 43.4° | 25.0° |
| C18 | C13 | C14 | H14 | 179.1° | 179.7° |
| C13 | C18 | C17 | H17 | 179.7° | 179.7° |
| C13 | C14 | C15 | C16 | 0.7° | 0.1° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C14 | C13 | C12 | O3 | 104.7° | 35.3° |
| C14 | C13 | C12 | C11 | 15.8° | 84.7° |
| C14 | C13 | C18 | C17 | 0.8° | 0.3° |
| C13 | C14 | C15 | H15 | 179.3° | 179.7° |
| C14 | C13 | C12 | H12 | 138.0° | 155.3° |
| C14 | C13 | C18 | H18 | 179.2° | 179.7° |
| C16 | C15 | C14 | H15 | 180.0° | 179.6° |
| C15 | C16 | C17 | F2 | 180.0° | 179.7° |
| C15 | C16 | C17 | C18 | 0.0° | 0.3° |
| C16 | C15 | C14 | H14 | 179.3° | 179.9° |
| C15 | C16 | C17 | H17 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.2° | 0.4° |
| C14 | C15 | C16 | F2 | 179.7° | 180.0° |
| O1 | C1 | C9 | C2 | 179.7° | 180.0° |
| O1 | C1 | N1 | C2 | 180.0° | 180.0° |
| O1 | C1 | N1 | C3 | 3.1° | 0.0° |
| O1 | C1 | C9 | N1 | 178.1° | 180.0° |
| O1 | C1 | C9 | H9 | 60.8° | 65.5° |
| C9 | C2 | N1 | C19 | 118.6° | 114.4° |
| C9 | C2 | N1 | H2 | 116.6° | 114.4° |
| C9 | C2 | C19 | H2 | 123.5° | 131.6° |
| C9 | C2 | N1 | C3 | 178.9° | 180.0° |
| C2 | C9 | C1 | H9 | 119.4° | 114.4° |
| C9 | C2 | C19 | C20 | 113.0° | 100.0° |
| C9 | C2 | C19 | C24 | 68.3° | 79.7° |
| C2 | C9 | C10 | H10A | 54.1° | 54.9° |
| C2 | C9 | C10 | H10B | 65.9° | 65.0° |
| C9 | C2 | N1 | C1 | 2.2° | 0.0° |
| N1 | C2 | C19 | H2 | 125.3° | 131.5° |
| C2 | N1 | C3 | C1 | 175.2° | 179.9° |
| N1 | C2 | C19 | C20 | 1.7° | 163.1° |
| N1 | C2 | C19 | C24 | 179.6° | 17.2° |
| N1 | C2 | C9 | H9 | 114.9° | 114.5° |
| C19 | C2 | N1 | C3 | 62.4° | 65.5° |
| C19 | C2 | C9 | C1 | 126.4° | 114.4° |
| C2 | C19 | C20 | C24 | 178.8° | 179.7° |
| C2 | C19 | C20 | C21 | 179.8° | 180.0° |
| C2 | C19 | C24 | C23 | 179.8° | 179.8° |
| C19 | C2 | C9 | H9 | 8.9° | 0.1° |
| C2 | C19 | C20 | H20 | 0.2° | 0.1° |
| C2 | C19 | C24 | H24 | 0.3° | 0.0° |
| C19 | C2 | N1 | C1 | 120.8° | 114.4° |
| C3 | N1 | C1 | C9 | 178.9° | 180.0° |
| N1 | C3 | C4 | H4 | 0.1° | 0.3° |
| N1 | C3 | C8 | H8 | 0.0° | 0.1° |
| C3 | N1 | C2 | H2 | 62.3° | 65.7° |
| C1 | C9 | C10 | H10A | 163.2° | 152.0° |
| C1 | C9 | C10 | H10B | 43.2° | 32.0° |
| C1 | C9 | C2 | H2 | 112.1° | 114.4° |
| O3 | C12 | C11 | H12 | 118.2° | 120.0° |
| O3 | C12 | C11 | H11B | 86.6° | 174.9° |
| O3 | C12 | C11 | H11A | 153.4° | 55.0° |
| C12 | C11 | C10 | H10A | 43.7° | 60.0° |
| C12 | C11 | C10 | H10B | 76.2° | 60.0° |
| C11 | C12 | O3 | H30 | 52.9° | 60.0° |
| C12 | C11 | H11B | H11A | 120.0° | 119.9° |
| C16 | C17 | C18 | H17 | 180.0° | 179.8° |
| C17 | C16 | C15 | H15 | 179.8° | 179.9° |
| C16 | C17 | C18 | H18 | 179.7° | 180.0° |
| F2 | C16 | C17 | C18 | 179.9° | 180.0° |
| F2 | C16 | C15 | H15 | 0.2° | 0.4° |
| F2 | C16 | C17 | H17 | 0.0° | 0.3° |
| O2 | C22 | C21 | C20 | 179.9° | 180.0° |
| O2 | C22 | C21 | C23 | 179.7° | 179.9° |
| O2 | C22 | C23 | C24 | 179.5° | 179.7° |
| O2 | C22 | C21 | H21 | 0.1° | 0.1° |
| O2 | C22 | C23 | H23 | 0.6° | 0.1° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.6° | 0.1° |
| C20 | C19 | C24 | C23 | 1.5° | 0.5° |
| C20 | C19 | C2 | H2 | 123.6° | 31.6° |
| C19 | C20 | C21 | H21 | 179.4° | 179.9° |
| C20 | C19 | C24 | H24 | 178.5° | 179.7° |
| C24 | C19 | C20 | C21 | 1.0° | 0.3° |
| C19 | C24 | C23 | C22 | 1.3° | 0.5° |
| C19 | C24 | C23 | H24 | 180.0° | 179.8° |
| C24 | C19 | C2 | H2 | 55.2° | 148.7° |
| C24 | C19 | C20 | H20 | 179.0° | 179.8° |
| C19 | C24 | C23 | H23 | 178.7° | 179.7° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.4° | 0.1° |
| C21 | C22 | C23 | C24 | 0.8° | 0.2° |
| C21 | C22 | O2 | H2O | 180.0° | 89.9° |
| C22 | C21 | C20 | H20 | 179.4° | 179.9° |
| C21 | C22 | C23 | H23 | 179.2° | 180.0° |
| C22 | C23 | C24 | H23 | 180.0° | 179.8° |
| C23 | C22 | O2 | H2O | 0.3° | 90.0° |
| C23 | C22 | C21 | H21 | 179.6° | 180.0° |
| C22 | C23 | C24 | H24 | 178.7° | 179.7° |
| H4 | C4 | C5 | H5 | 0.0° | 0.3° |
| H7 | C7 | C8 | H8 | 0.1° | 0.0° |
| H10A | C10 | C9 | H9 | 72.9° | 76.4° |
| H10A | C10 | C11 | H11B | 163.8° | 180.0° |
| H10A | C10 | C11 | H11A | 76.2° | 60.0° |
| H10B | C10 | C9 | H9 | 167.1° | 163.6° |
| H10B | C10 | C11 | H11B | 43.8° | 60.0° |
| H10B | C10 | C11 | H11A | 163.8° | 180.0° |
| H15 | C15 | C14 | H14 | 0.7° | 0.4° |
| H2 | C2 | C9 | H9 | 130.4° | 131.1° |
| H2 | C2 | N1 | C1 | 114.4° | 114.4° |
| H9 | C9 | C1 | N1 | 117.2° | 114.4° |
| H12 | C12 | O3 | H30 | 64.0° | 180.0° |
| H12 | C12 | C11 | H11B | 31.7° | 65.1° |
| H12 | C12 | C11 | H11A | 88.3° | 175.0° |
| H18 | C18 | C17 | H17 | 0.3° | 0.3° |
| H20 | C20 | C21 | H21 | 0.6° | 0.0° |
| H23 | C23 | C24 | H24 | 1.3° | 0.1° |
