53Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | O | sing | 1.43Å | 1.44Å | |
| O | C6 | sing | 1.36Å | 1.38Å | |
| C6 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C12 | sing | 1.48Å | 1.49Å | |
| C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C12 | sing | 1.48Å | 1.49Å | |
| C20 | C21 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.36Å | 1.39Å | |
| C22 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.47Å | 1.48Å | |
| C13 | CL | sing | 1.74Å | 1.73Å | |
| C15 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C25 | H13 | sing | 1.08Å | 1.08Å | |
| C24 | H14 | sing | 1.08Å | 1.08Å | |
| C23 | H15 | sing | 1.08Å | 1.08Å | |
| C22 | H16 | sing | 1.08Å | 1.08Å | |
| C21 | H17 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | sing | 1.53Å | 17.03Å | |
| C4 | N1 | sing | 1.47Å | 0.00Å | |
| N1 | C3 | sing | 1.47Å | 0.00Å | |
| C3 | C2 | sing | 1.53Å | 0.00Å | |
| N1 | C26 | sing | 1.47Å | 0.00Å | |
| C26 | C27 | sing | 1.53Å | 0.00Å | |
| C4 | H3 | sing | 1.09Å | 0.00Å | |
| C4 | H18 | sing | 1.09Å | 0.00Å | |
| C3 | H19 | sing | 1.09Å | 0.00Å | |
| C3 | H20 | sing | 1.09Å | 0.00Å | |
| C2 | H21 | sing | 1.09Å | 0.00Å | |
| C2 | H22 | sing | 1.09Å | 0.00Å | |
| C2 | H23 | sing | 1.09Å | 0.00Å | |
| C26 | H24 | sing | 1.09Å | 0.00Å | |
| C26 | H25 | sing | 1.09Å | 0.00Å | |
| C27 | H26 | sing | 1.09Å | 0.00Å | |
| C27 | H27 | sing | 1.09Å | 0.00Å | |
| C27 | H28 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | O | C6 | 118.0° | 117.0° |
| O | C5 | H1 | 121.9° | 109.5° |
| O | C5 | H2 | 121.9° | 109.4° |
| O | C5 | C4 | 47.8° | 109.5° |
| O | C6 | C11 | 120.6° | 119.9° |
| O | C6 | C7 | 119.1° | 119.9° |
| C11 | C6 | C7 | 120.3° | 120.2° |
| C6 | C11 | C10 | 119.6° | 120.1° |
| C6 | C11 | H7 | 120.2° | 120.0° |
| C6 | C7 | C8 | 119.5° | 120.1° |
| C6 | C7 | H4 | 120.2° | 119.9° |
| C11 | C10 | C9 | 121.1° | 119.9° |
| C11 | C10 | H6 | 119.5° | 120.1° |
| C10 | C11 | H7 | 120.2° | 119.9° |
| C7 | C8 | C9 | 121.2° | 119.9° |
| C8 | C7 | H4 | 120.3° | 120.0° |
| C7 | C8 | H5 | 119.4° | 120.1° |
| C10 | C9 | C8 | 118.3° | 119.8° |
| C10 | C9 | C12 | 120.9° | 120.1° |
| C9 | C10 | H6 | 119.5° | 120.0° |
| C8 | C9 | C12 | 120.8° | 120.1° |
| C9 | C8 | H5 | 119.4° | 120.0° |
| C25 | C24 | C23 | 120.4° | 120.2° |
| C24 | C25 | C20 | 120.6° | 119.9° |
| C24 | C25 | H13 | 119.7° | 120.0° |
| C25 | C24 | H14 | 119.8° | 120.0° |
| C24 | C23 | C22 | 119.7° | 120.3° |
| C23 | C24 | H14 | 119.8° | 119.9° |
| C24 | C23 | H15 | 120.1° | 119.9° |
| C25 | C20 | C12 | 120.5° | 120.1° |
| C25 | C20 | C21 | 118.3° | 119.7° |
| C20 | C25 | H13 | 119.7° | 120.1° |
| C9 | C12 | C20 | 114.8° | 120.0° |
| C9 | C12 | C13 | 122.9° | 120.0° |
| C23 | C22 | C21 | 120.3° | 120.1° |
| C22 | C23 | H15 | 120.1° | 119.9° |
| C23 | C22 | H16 | 119.9° | 119.9° |
| C12 | C20 | C21 | 121.3° | 120.1° |
| C20 | C12 | C13 | 122.2° | 120.0° |
| C20 | C21 | C22 | 120.7° | 119.9° |
| C20 | C21 | H17 | 119.6° | 120.1° |
| C12 | C13 | C14 | 128.5° | 120.0° |
| C12 | C13 | CL | 121.7° | 120.0° |
| C21 | C22 | H16 | 119.9° | 120.0° |
| C22 | C21 | H17 | 119.6° | 120.0° |
| C14 | C13 | CL | 109.8° | 120.0° |
| C13 | C14 | C15 | 120.5° | 120.2° |
| C13 | C14 | C19 | 120.6° | 120.2° |
| C14 | C15 | C16 | 120.3° | 119.9° |
| C15 | C14 | C19 | 118.8° | 119.6° |
| C14 | C15 | H8 | 119.9° | 120.1° |
| C15 | C16 | C17 | 120.4° | 120.1° |
| C16 | C15 | H8 | 119.9° | 120.1° |
| C15 | C16 | H12 | 119.8° | 120.0° |
| C14 | C19 | C18 | 120.5° | 119.8° |
| C14 | C19 | H9 | 119.7° | 120.1° |
| C16 | C17 | C18 | 119.8° | 120.4° |
| C16 | C17 | H11 | 120.1° | 119.8° |
| C17 | C16 | H12 | 119.8° | 119.9° |
| C19 | C18 | C17 | 120.2° | 120.2° |
| C18 | C19 | H9 | 119.7° | 120.1° |
| C19 | C18 | H10 | 119.9° | 119.9° |
| C17 | C18 | H10 | 119.9° | 119.9° |
| C18 | C17 | H11 | 120.1° | 119.8° |
| H1 | C5 | H2 | 109.5° | 109.5° |
| H1 | C5 | C4 | 121.9° | 109.5° |
| H2 | C5 | C4 | 121.9° | 109.5° |
| C5 | C4 | N1 | 90.0° | 109.5° |
| C5 | C4 | H3 | 90.0° | 109.5° |
| C5 | C4 | H18 | 90.0° | 109.5° |
| C4 | N1 | C3 | 90.0° | 111.0° |
| C4 | N1 | C26 | 90.0° | 110.9° |
| N1 | C4 | H3 | 90.0° | 109.4° |
| N1 | C4 | H18 | 90.0° | 109.5° |
| N1 | C3 | C2 | 90.0° | 109.5° |
| C3 | N1 | C26 | 90.0° | 111.0° |
| N1 | C3 | H19 | 90.0° | 109.5° |
| N1 | C3 | H20 | 90.0° | 109.5° |
| C2 | C3 | H19 | 90.0° | 109.5° |
| C2 | C3 | H20 | 90.0° | 109.4° |
| C3 | C2 | H21 | 90.0° | 109.5° |
| C3 | C2 | H22 | 90.0° | 109.4° |
| C3 | C2 | H23 | 90.0° | 109.5° |
| N1 | C26 | C27 | 90.0° | 109.5° |
| N1 | C26 | H24 | 90.0° | 109.5° |
| N1 | C26 | H25 | 90.0° | 109.4° |
| C27 | C26 | H24 | 90.0° | 109.5° |
| C27 | C26 | H25 | 90.0° | 109.5° |
| C26 | C27 | H26 | 90.0° | 109.5° |
| C26 | C27 | H27 | 90.0° | 109.5° |
| C26 | C27 | H28 | 90.0° | 109.5° |
| H3 | C4 | H18 | 90.0° | 109.5° |
| H19 | C3 | H20 | 90.0° | 109.4° |
| H21 | C2 | H22 | 90.0° | 109.4° |
| H21 | C2 | H23 | 90.0° | 109.5° |
| H22 | C2 | H23 | 90.0° | 109.5° |
| H24 | C26 | H25 | 90.0° | 109.5° |
| H26 | C27 | H27 | 90.0° | 109.5° |
| H26 | C27 | H28 | 90.0° | 109.4° |
| H27 | C27 | H28 | 90.0° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | O | C6 | C11 | 0.2° | 180.0° |
| C5 | O | C6 | C7 | 179.3° | 0.3° |
| O | C5 | H1 | H2 | 151.5° | 120.0° |
| O | C5 | H1 | C4 | 57.0° | 120.0° |
| O | C5 | H2 | C4 | 57.0° | 120.0° |
| O | C5 | C4 | N1 | 90.0° | 68.4° |
| O | C5 | C4 | H3 | 90.0° | 171.6° |
| O | C5 | C4 | H18 | 90.0° | 51.6° |
| O | C6 | C11 | C7 | 179.5° | 179.7° |
| O | C6 | C11 | C10 | 179.3° | 179.7° |
| O | C6 | C7 | C8 | 179.0° | 179.7° |
| C6 | O | C5 | H1 | 144.7° | 60.0° |
| C6 | O | C5 | H2 | 67.3° | 60.0° |
| O | C6 | C7 | H4 | 1.0° | 0.4° |
| O | C6 | C11 | H7 | 0.7° | 0.3° |
| C6 | O | C5 | C4 | 38.7° | 180.0° |
| C6 | C11 | C10 | H7 | 180.0° | 180.0° |
| C11 | C6 | C7 | C8 | 0.6° | 0.1° |
| C6 | C11 | C10 | C9 | 0.7° | 0.0° |
| C11 | C6 | C7 | H4 | 179.5° | 180.0° |
| C6 | C11 | C10 | H6 | 179.3° | 180.0° |
| C7 | C6 | C11 | C10 | 0.2° | 0.0° |
| C6 | C7 | C8 | H4 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.0° | 0.0° |
| C6 | C7 | C8 | H5 | 180.0° | 179.9° |
| C7 | C6 | C11 | H7 | 179.8° | 180.0° |
| C11 | C10 | C9 | H6 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 1.2° | 0.1° |
| C11 | C10 | C9 | C12 | 177.6° | 179.9° |
| C7 | C8 | C9 | C10 | 0.8° | 0.0° |
| C7 | C8 | C9 | H5 | 180.0° | 180.0° |
| C7 | C8 | C9 | C12 | 178.0° | 180.0° |
| C10 | C9 | C8 | C12 | 178.8° | 180.0° |
| C10 | C9 | C12 | C20 | 57.4° | 64.1° |
| C10 | C9 | C12 | C13 | 126.1° | 115.8° |
| C10 | C9 | C8 | H5 | 179.2° | 180.0° |
| C9 | C10 | C11 | H7 | 179.3° | 180.0° |
| C8 | C9 | C12 | C20 | 123.9° | 115.9° |
| C8 | C9 | C12 | C13 | 52.7° | 64.2° |
| C9 | C8 | C7 | H4 | 180.0° | 180.0° |
| C8 | C9 | C10 | H6 | 178.9° | 180.0° |
| C25 | C24 | C23 | H14 | 180.0° | 179.9° |
| C24 | C25 | C20 | H13 | 180.0° | 179.9° |
| C25 | C24 | C23 | C22 | 0.6° | 0.1° |
| C24 | C25 | C20 | C12 | 179.8° | 180.0° |
| C24 | C25 | C20 | C21 | 0.6° | 0.3° |
| C25 | C24 | C23 | H15 | 179.4° | 180.0° |
| C23 | C24 | C25 | C20 | 0.1° | 0.1° |
| C24 | C23 | C22 | H15 | 180.0° | 179.9° |
| C24 | C23 | C22 | C21 | 0.3° | 0.4° |
| C23 | C24 | C25 | H13 | 179.9° | 180.0° |
| C24 | C23 | C22 | H16 | 179.7° | 180.0° |
| C25 | C20 | C12 | C9 | 34.3° | 65.3° |
| C25 | C20 | C12 | C21 | 179.6° | 179.7° |
| C25 | C20 | C12 | C13 | 142.3° | 114.8° |
| C25 | C20 | C21 | C22 | 0.9° | 0.6° |
| C20 | C25 | C24 | H14 | 179.9° | 180.0° |
| C25 | C20 | C21 | H17 | 179.1° | 179.7° |
| C9 | C12 | C20 | C13 | 176.6° | 179.9° |
| C9 | C12 | C20 | C21 | 145.3° | 115.0° |
| C9 | C12 | C13 | C14 | 6.2° | 6.4° |
| C9 | C12 | C13 | CL | 170.3° | 173.5° |
| C12 | C9 | C8 | H5 | 2.0° | 0.0° |
| C12 | C9 | C10 | H6 | 2.4° | 0.0° |
| C23 | C22 | C21 | C20 | 0.5° | 0.6° |
| C23 | C22 | C21 | H16 | 180.0° | 179.6° |
| C22 | C23 | C24 | H14 | 179.4° | 180.0° |
| C23 | C22 | C21 | H17 | 179.6° | 179.7° |
| C12 | C20 | C21 | C22 | 179.5° | 179.7° |
| C20 | C12 | C13 | C14 | 177.5° | 173.5° |
| C20 | C12 | C13 | CL | 6.1° | 6.6° |
| C12 | C20 | C25 | H13 | 0.2° | 0.1° |
| C12 | C20 | C21 | H17 | 0.5° | 0.0° |
| C21 | C20 | C12 | C13 | 38.1° | 65.0° |
| C20 | C21 | C22 | H17 | 180.0° | 179.7° |
| C21 | C20 | C25 | H13 | 179.4° | 179.8° |
| C20 | C21 | C22 | H16 | 179.5° | 179.7° |
| C12 | C13 | C14 | CL | 176.8° | 179.9° |
| C12 | C13 | C14 | C15 | 90.3° | 50.3° |
| C12 | C13 | C14 | C19 | 93.8° | 130.0° |
| C21 | C22 | C23 | H15 | 179.7° | 179.7° |
| C13 | C14 | C15 | C19 | 176.0° | 179.7° |
| C13 | C14 | C15 | C16 | 175.4° | 179.9° |
| C13 | C14 | C19 | C18 | 175.7° | 180.0° |
| C13 | C14 | C15 | H8 | 4.5° | 0.1° |
| C13 | C14 | C19 | H9 | 4.3° | 0.0° |
| CL | C13 | C14 | C15 | 86.5° | 129.8° |
| CL | C13 | C14 | C19 | 89.4° | 49.9° |
| C14 | C15 | C16 | H8 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.4° | 0.0° |
| C15 | C14 | C19 | C18 | 0.3° | 0.2° |
| C15 | C14 | C19 | H9 | 179.7° | 179.7° |
| C14 | C15 | C16 | H12 | 179.6° | 180.0° |
| C16 | C15 | C14 | C19 | 0.5° | 0.2° |
| C15 | C16 | C17 | H12 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.0° | 0.3° |
| C15 | C16 | C17 | H11 | 180.0° | 179.9° |
| C14 | C19 | C18 | H9 | 180.0° | 180.0° |
| C14 | C19 | C18 | C17 | 0.1° | 0.0° |
| C19 | C14 | C15 | H8 | 179.5° | 179.8° |
| C14 | C19 | C18 | H10 | 179.9° | 180.0° |
| C16 | C17 | C18 | C19 | 0.3° | 0.3° |
| C16 | C17 | C18 | H11 | 180.0° | 179.6° |
| C17 | C16 | C15 | H8 | 179.7° | 179.9° |
| C16 | C17 | C18 | H10 | 179.7° | 179.7° |
| C19 | C18 | C17 | H10 | 180.0° | 180.0° |
| C19 | C18 | C17 | H11 | 179.7° | 179.9° |
| C17 | C18 | C19 | H9 | 179.9° | 180.0° |
| C18 | C17 | C16 | H12 | 180.0° | 179.8° |
| H1 | C5 | H2 | C4 | 151.5° | 120.0° |
| H1 | C5 | C4 | N1 | 90.0° | 51.6° |
| H1 | C5 | C4 | H3 | 90.0° | 68.4° |
| H1 | C5 | C4 | H18 | 90.0° | 171.6° |
| H2 | C5 | C4 | N1 | 90.0° | 171.6° |
| H2 | C5 | C4 | H3 | 90.0° | 51.6° |
| H2 | C5 | C4 | H18 | 90.0° | 68.4° |
| H4 | C7 | C8 | H5 | 0.0° | 0.0° |
| H6 | C10 | C11 | H7 | 0.6° | 0.0° |
| H8 | C15 | C16 | H12 | 0.4° | 0.0° |
| H9 | C19 | C18 | H10 | 0.1° | 0.0° |
| H10 | C18 | C17 | H11 | 0.2° | 0.1° |
| H11 | C17 | C16 | H12 | 0.0° | 0.1° |
| H13 | C25 | C24 | H14 | 0.1° | 0.1° |
| H14 | C24 | C23 | H15 | 0.6° | 0.1° |
| H15 | C23 | C22 | H16 | 0.3° | 0.1° |
| H16 | C22 | C21 | H17 | 0.4° | 0.0° |
| C5 | C4 | N1 | H3 | 90.0° | 120.0° |
| C5 | C4 | N1 | H18 | 90.0° | 120.0° |
| C5 | C4 | N1 | C3 | 90.0° | 163.0° |
| C5 | C4 | N1 | C26 | 90.0° | 73.1° |
| C5 | C4 | H3 | H18 | 90.0° | 120.0° |
| C4 | N1 | C3 | C26 | 90.0° | 123.9° |
| C4 | N1 | C3 | C2 | 90.0° | 164.0° |
| C4 | N1 | C26 | C27 | 90.0° | 57.9° |
| N1 | C4 | H3 | H18 | 90.0° | 120.0° |
| C4 | N1 | C3 | H19 | 90.0° | 44.0° |
| C4 | N1 | C3 | H20 | 90.0° | 76.0° |
| C4 | N1 | C26 | H24 | 90.0° | 62.2° |
| C4 | N1 | C26 | H25 | 90.0° | 177.9° |
| N1 | C3 | C2 | H19 | 90.0° | 120.0° |
| N1 | C3 | C2 | H20 | 90.0° | 120.0° |
| C3 | N1 | C26 | C27 | 90.0° | 66.1° |
| C3 | N1 | C4 | H3 | 90.0° | 42.9° |
| C3 | N1 | C4 | H18 | 90.0° | 77.0° |
| N1 | C3 | H19 | H20 | 90.0° | 120.0° |
| N1 | C3 | C2 | H21 | 90.0° | 175.7° |
| N1 | C3 | C2 | H22 | 90.0° | 55.7° |
| N1 | C3 | C2 | H23 | 90.0° | 64.3° |
| C3 | N1 | C26 | H24 | 90.0° | 173.9° |
| C3 | N1 | C26 | H25 | 90.0° | 53.9° |
| C2 | C3 | N1 | C26 | 90.0° | 72.0° |
| C2 | C3 | H19 | H20 | 90.0° | 120.0° |
| C3 | C2 | H21 | H22 | 90.0° | 120.0° |
| C3 | C2 | H21 | H23 | 90.0° | 120.0° |
| C3 | C2 | H22 | H23 | 90.0° | 120.0° |
| N1 | C26 | C27 | H24 | 90.0° | 120.0° |
| N1 | C26 | C27 | H25 | 90.0° | 119.9° |
| C26 | N1 | C4 | H3 | 90.0° | 166.9° |
| C26 | N1 | C4 | H18 | 90.0° | 46.9° |
| C26 | N1 | C3 | H19 | 90.0° | 167.9° |
| C26 | N1 | C3 | H20 | 90.0° | 48.0° |
| N1 | C26 | H24 | H25 | 90.0° | 120.0° |
| N1 | C26 | C27 | H26 | 90.0° | 54.2° |
| N1 | C26 | C27 | H27 | 90.0° | 65.9° |
| N1 | C26 | C27 | H28 | 90.0° | 174.2° |
| C27 | C26 | H24 | H25 | 90.0° | 120.0° |
| C26 | C27 | H26 | H27 | 90.0° | 120.0° |
| C26 | C27 | H26 | H28 | 90.0° | 120.0° |
| C26 | C27 | H27 | H28 | 90.0° | 120.0° |
| H19 | C3 | C2 | H21 | 90.0° | 64.3° |
| H19 | C3 | C2 | H22 | 90.0° | 175.7° |
| H19 | C3 | C2 | H23 | 90.0° | 55.7° |
| H20 | C3 | C2 | H21 | 90.0° | 55.6° |
| H20 | C3 | C2 | H22 | 90.0° | 64.3° |
| H20 | C3 | C2 | H23 | 90.0° | 175.7° |
| H21 | C2 | H22 | H23 | 90.0° | 120.1° |
| H24 | C26 | C27 | H26 | 90.0° | 174.2° |
| H24 | C26 | C27 | H27 | 90.0° | 54.2° |
| H24 | C26 | C27 | H28 | 90.0° | 65.8° |
| H25 | C26 | C27 | H26 | 90.0° | 65.8° |
| H25 | C26 | C27 | H27 | 90.0° | 174.2° |
| H25 | C26 | C27 | H28 | 90.0° | 54.2° |
| H26 | C27 | H27 | H28 | 90.0° | 119.9° |
