DO5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| O24 | C22 | sing | 1.43Å | 1.39Å | |
| O7 | C3 | sing | 1.37Å | 1.37Å | |
| O7 | C8 | sing | 1.43Å | 1.43Å | |
| C11 | N12 | sing | 1.47Å | 1.47Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C23 | C22 | sing | 1.53Å | 1.55Å | |
| C14 | C22 | sing | 1.53Å | 1.57Å | |
| C14 | C13 | sing | 1.51Å | 1.52Å | |
| C14 | C15 | sing | 1.51Å | 1.50Å | |
| N12 | C26 | sing | 1.47Å | 1.47Å | |
| N12 | C13 | sing | 1.35Å | 1.37Å | |
| C6 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C8 | sing | 1.53Å | 1.53Å | |
| C26 | C27 | sing | 1.53Å | 1.53Å | |
| C13 | O25 | doub | 1.21Å | 1.23Å | |
| C8 | C27 | sing | 1.53Å | 1.53Å | |
| C8 | O9 | sing | 1.44Å | 1.43Å | |
| C21 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.37Å | Aromatic |
| C2 | O9 | sing | 1.37Å | 1.37Å | |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | CL | sing | 1.74Å | 1.72Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| C21 | H8 | sing | 1.08Å | 1.08Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C23 | H10 | sing | 1.09Å | 1.10Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C26 | H13 | sing | 1.09Å | 1.10Å | |
| C26 | H14 | sing | 1.09Å | 1.10Å | |
| C27 | H15 | sing | 1.09Å | 1.10Å | |
| C27 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.08Å | 1.08Å | |
| C4 | H18 | sing | 1.08Å | 1.08Å | |
| C5 | H19 | sing | 1.08Å | 1.08Å | |
| C6 | H20 | sing | 1.08Å | 1.08Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| O24 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 115.8° | 120.0° |
| C4 | C5 | C6 | 121.8° | 120.1° |
| C5 | C4 | H18 | 122.1° | 119.9° |
| C4 | C5 | H19 | 119.1° | 119.9° |
| C4 | C3 | O7 | 128.4° | 131.5° |
| C4 | C3 | C2 | 122.3° | 119.8° |
| C3 | C4 | H18 | 122.1° | 120.0° |
| C5 | C6 | C1 | 122.1° | 120.1° |
| C6 | C5 | H19 | 119.1° | 120.0° |
| C5 | C6 | H20 | 119.0° | 119.9° |
| O24 | C22 | C23 | 105.8° | 109.5° |
| O24 | C22 | C14 | 108.2° | 109.5° |
| O24 | C22 | H9 | 111.7° | 109.5° |
| C22 | O24 | H22 | 109.5° | 114.0° |
| C3 | O7 | C8 | 106.7° | 105.5° |
| O7 | C3 | C2 | 109.3° | 108.7° |
| O7 | C8 | C10 | 109.4° | 110.4° |
| O7 | C8 | C27 | 108.9° | 110.5° |
| O7 | C8 | O9 | 108.1° | 104.4° |
| N12 | C11 | C10 | 108.7° | 108.7° |
| C11 | N12 | C26 | 114.9° | 118.8° |
| C11 | N12 | C13 | 122.0° | 120.6° |
| N12 | C11 | H3 | 109.7° | 109.6° |
| N12 | C11 | H4 | 109.7° | 109.6° |
| C11 | C10 | C8 | 108.5° | 109.4° |
| C11 | C10 | H1 | 109.7° | 109.5° |
| C11 | C10 | H2 | 109.7° | 109.5° |
| C10 | C11 | H3 | 109.7° | 109.6° |
| C10 | C11 | H4 | 109.7° | 109.6° |
| C3 | C2 | C1 | 122.1° | 119.8° |
| C3 | C2 | O9 | 109.4° | 108.7° |
| C23 | C22 | C14 | 112.6° | 109.4° |
| C23 | C22 | H9 | 109.4° | 109.4° |
| C22 | C23 | H10 | 109.5° | 109.5° |
| C22 | C23 | H11 | 109.5° | 109.5° |
| C22 | C23 | H12 | 109.5° | 109.5° |
| C22 | C14 | C13 | 107.0° | 109.5° |
| C22 | C14 | C15 | 108.1° | 109.5° |
| C14 | C22 | H9 | 109.1° | 109.5° |
| C22 | C14 | H21 | 109.3° | 109.5° |
| C13 | C14 | C15 | 112.1° | 109.5° |
| C14 | C13 | N12 | 119.4° | 120.0° |
| C14 | C13 | O25 | 121.4° | 120.0° |
| C13 | C14 | H21 | 110.0° | 109.5° |
| C14 | C15 | C21 | 120.4° | 119.9° |
| C14 | C15 | C16 | 119.3° | 120.0° |
| C15 | C14 | H21 | 110.3° | 109.4° |
| C26 | N12 | C13 | 123.1° | 120.6° |
| N12 | C26 | C27 | 110.8° | 108.8° |
| N12 | C26 | H13 | 109.1° | 109.5° |
| N12 | C26 | H14 | 109.1° | 109.7° |
| N12 | C13 | O25 | 119.2° | 120.0° |
| C6 | C1 | C2 | 115.8° | 120.0° |
| C6 | C1 | H17 | 122.1° | 120.0° |
| C1 | C6 | H20 | 118.9° | 119.9° |
| C10 | C8 | C27 | 112.6° | 110.8° |
| C10 | C8 | O9 | 109.8° | 110.3° |
| C8 | C10 | H1 | 109.7° | 109.5° |
| C8 | C10 | H2 | 109.7° | 109.5° |
| C26 | C27 | C8 | 108.7° | 109.4° |
| C27 | C26 | H13 | 109.1° | 109.7° |
| C27 | C26 | H14 | 109.1° | 109.6° |
| C26 | C27 | H15 | 109.7° | 109.5° |
| C26 | C27 | H16 | 109.7° | 109.5° |
| C27 | C8 | O9 | 107.9° | 110.3° |
| C8 | C27 | H15 | 109.7° | 109.5° |
| C8 | C27 | H16 | 109.7° | 109.5° |
| C8 | O9 | C2 | 106.5° | 105.4° |
| C15 | C21 | C20 | 120.6° | 120.0° |
| C21 | C15 | C16 | 120.3° | 120.0° |
| C15 | C21 | H8 | 119.7° | 120.0° |
| C21 | C20 | C18 | 118.3° | 120.0° |
| C21 | C20 | H7 | 120.9° | 120.1° |
| C20 | C21 | H8 | 119.7° | 120.0° |
| C1 | C2 | O9 | 128.5° | 131.4° |
| C2 | C1 | H17 | 122.1° | 120.0° |
| C15 | C16 | C17 | 119.7° | 120.0° |
| C15 | C16 | H5 | 120.2° | 119.9° |
| C20 | C18 | C17 | 122.5° | 120.0° |
| C20 | C18 | CL | 118.4° | 120.0° |
| C18 | C20 | H7 | 120.9° | 120.0° |
| C16 | C17 | C18 | 118.7° | 120.0° |
| C17 | C16 | H5 | 120.1° | 120.1° |
| C16 | C17 | H6 | 120.7° | 120.0° |
| C17 | C18 | CL | 119.1° | 120.0° |
| C18 | C17 | H6 | 120.7° | 120.0° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H3 | C11 | H4 | 109.4° | 109.7° |
| H10 | C23 | H11 | 109.5° | 109.5° |
| H10 | C23 | H12 | 109.5° | 109.4° |
| H11 | C23 | H12 | 109.4° | 109.5° |
| H13 | C26 | H14 | 109.5° | 109.6° |
| H15 | C27 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | H18 | 180.0° | 179.9° |
| C4 | C5 | C6 | H19 | 180.0° | 180.0° |
| C5 | C4 | C3 | O7 | 180.0° | 179.8° |
| C5 | C4 | C3 | C2 | 0.0° | 0.0° |
| C4 | C5 | C6 | C1 | 0.2° | 0.1° |
| C4 | C5 | C6 | H20 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C4 | C3 | O7 | C2 | 180.0° | 179.9° |
| C4 | C3 | O7 | C8 | 179.8° | 163.6° |
| C4 | C3 | C2 | C1 | 0.0° | 0.0° |
| C4 | C3 | C2 | O9 | 179.8° | 180.0° |
| C3 | C4 | C5 | H19 | 179.9° | 180.0° |
| C5 | C6 | C1 | H20 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.2° | 0.1° |
| C5 | C6 | C1 | H17 | 179.9° | 179.9° |
| C6 | C5 | C4 | H18 | 179.9° | 179.9° |
| O24 | C22 | C23 | C14 | 118.0° | 120.0° |
| O24 | C22 | C23 | H9 | 120.5° | 120.0° |
| O24 | C22 | C14 | H9 | 121.8° | 120.0° |
| O24 | C22 | C14 | C13 | 74.1° | 54.5° |
| O24 | C22 | C14 | C15 | 165.0° | 65.5° |
| O24 | C22 | C23 | H10 | 180.0° | 65.0° |
| O24 | C22 | C23 | H11 | 60.0° | 174.9° |
| O24 | C22 | C23 | H12 | 60.0° | 54.9° |
| O24 | C22 | C14 | H21 | 44.9° | 174.5° |
| C3 | O7 | C8 | C10 | 120.0° | 144.4° |
| C3 | O7 | C8 | C27 | 116.5° | 92.7° |
| C3 | O7 | C8 | O9 | 0.5° | 25.9° |
| O7 | C3 | C2 | C1 | 180.0° | 179.9° |
| O7 | C3 | C2 | O9 | 0.1° | 0.1° |
| O7 | C3 | C4 | H18 | 0.0° | 0.1° |
| O7 | C8 | C10 | C11 | 63.5° | 62.7° |
| C8 | O7 | C3 | C2 | 0.2° | 16.5° |
| O7 | C8 | C10 | C27 | 121.2° | 122.7° |
| O7 | C8 | C10 | O9 | 118.5° | 114.8° |
| O7 | C8 | C27 | C26 | 66.2° | 62.7° |
| O7 | C8 | C27 | O9 | 117.1° | 114.9° |
| O7 | C8 | O9 | C2 | 0.6° | 25.8° |
| O7 | C8 | C10 | H1 | 56.4° | 57.4° |
| O7 | C8 | C10 | H2 | 176.7° | 177.4° |
| O7 | C8 | C27 | H15 | 174.0° | 177.4° |
| O7 | C8 | C27 | H16 | 53.7° | 57.3° |
| N12 | C11 | C10 | H3 | 119.9° | 119.8° |
| N12 | C11 | C10 | H4 | 119.9° | 119.8° |
| C11 | N12 | C13 | C14 | 0.8° | 175.4° |
| C11 | N12 | C26 | C13 | 179.6° | 180.0° |
| N12 | C11 | C10 | C8 | 56.8° | 53.9° |
| C11 | N12 | C26 | C27 | 58.1° | 54.1° |
| C11 | N12 | C13 | O25 | 180.0° | 4.5° |
| N12 | C11 | C10 | H1 | 176.6° | 173.9° |
| N12 | C11 | C10 | H2 | 63.1° | 66.1° |
| N12 | C11 | H3 | H4 | 120.4° | 120.4° |
| C11 | N12 | C26 | H13 | 178.3° | 65.7° |
| C11 | N12 | C26 | H14 | 62.0° | 173.9° |
| C10 | C11 | N12 | C26 | 59.6° | 54.2° |
| C10 | C11 | N12 | C13 | 120.0° | 125.8° |
| C11 | C10 | C8 | H1 | 119.8° | 120.0° |
| C11 | C10 | C8 | H2 | 119.8° | 120.0° |
| C11 | C10 | C8 | C27 | 57.8° | 60.0° |
| C11 | C10 | C8 | O9 | 178.1° | 177.5° |
| C11 | C10 | H1 | H2 | 120.4° | 120.1° |
| C10 | C11 | H3 | H4 | 120.3° | 120.4° |
| C3 | C2 | C1 | C6 | 0.1° | 0.1° |
| C3 | C2 | O9 | C8 | 0.4° | 16.3° |
| C3 | C2 | C1 | O9 | 179.8° | 180.0° |
| C3 | C2 | C1 | H17 | 179.9° | 179.9° |
| C2 | C3 | C4 | H18 | 180.0° | 180.0° |
| C23 | C22 | C14 | H9 | 121.7° | 120.0° |
| C23 | C22 | C14 | C13 | 169.4° | 65.5° |
| C23 | C22 | C14 | C15 | 48.5° | 174.5° |
| C22 | C23 | H10 | H11 | 120.0° | 120.1° |
| C22 | C23 | H10 | H12 | 120.0° | 120.0° |
| C22 | C23 | H11 | H12 | 120.0° | 120.1° |
| C23 | C22 | C14 | H21 | 71.6° | 54.5° |
| C23 | C22 | O24 | H22 | 180.0° | 60.0° |
| C22 | C14 | C13 | C15 | 118.3° | 120.0° |
| C22 | C14 | C13 | H21 | 118.6° | 120.0° |
| C22 | C14 | C15 | H21 | 119.4° | 120.0° |
| C22 | C14 | C13 | N12 | 161.0° | 156.0° |
| C22 | C14 | C13 | O25 | 18.2° | 24.1° |
| C22 | C14 | C15 | C21 | 111.5° | 59.8° |
| C22 | C14 | C15 | C16 | 67.0° | 120.0° |
| C14 | C22 | C23 | H10 | 62.0° | 175.0° |
| C14 | C22 | C23 | H11 | 58.0° | 54.9° |
| C14 | C22 | C23 | H12 | 178.0° | 65.1° |
| C14 | C22 | O24 | H22 | 59.1° | 180.0° |
| C13 | C14 | C15 | H21 | 122.9° | 120.0° |
| C14 | C13 | N12 | C26 | 179.7° | 4.6° |
| C14 | C13 | N12 | O25 | 179.2° | 180.0° |
| C13 | C14 | C15 | C21 | 130.8° | 60.3° |
| C13 | C14 | C15 | C16 | 50.7° | 120.0° |
| C13 | C14 | C22 | H9 | 47.7° | 174.5° |
| C15 | C14 | C13 | N12 | 80.6° | 84.0° |
| C15 | C14 | C13 | O25 | 100.2° | 96.0° |
| C14 | C15 | C21 | C16 | 178.5° | 179.7° |
| C14 | C15 | C21 | C20 | 178.7° | 179.7° |
| C14 | C15 | C16 | C17 | 178.6° | 179.7° |
| C14 | C15 | C16 | H5 | 1.4° | 0.3° |
| C14 | C15 | C21 | H8 | 1.3° | 0.2° |
| C15 | C14 | C22 | H9 | 73.2° | 54.5° |
| N12 | C26 | C27 | H13 | 120.2° | 119.8° |
| N12 | C26 | C27 | H14 | 120.2° | 119.9° |
| C26 | N12 | C13 | O25 | 0.5° | 175.4° |
| N12 | C26 | C27 | C8 | 53.2° | 53.8° |
| C26 | N12 | C11 | H3 | 60.3° | 173.9° |
| C26 | N12 | C11 | H4 | 179.5° | 65.6° |
| N12 | C26 | H13 | H14 | 119.4° | 120.4° |
| N12 | C26 | C27 | H15 | 66.7° | 66.2° |
| N12 | C26 | C27 | H16 | 173.1° | 173.8° |
| C13 | N12 | C26 | C27 | 121.4° | 125.9° |
| C13 | N12 | C11 | H3 | 120.1° | 6.0° |
| C13 | N12 | C11 | H4 | 0.1° | 114.4° |
| C13 | N12 | C26 | H13 | 1.2° | 114.3° |
| C13 | N12 | C26 | H14 | 118.4° | 6.0° |
| N12 | C13 | C14 | H21 | 42.4° | 36.0° |
| C6 | C1 | C2 | H17 | 180.0° | 180.0° |
| C6 | C1 | C2 | O9 | 179.9° | 179.9° |
| C1 | C6 | C5 | H19 | 179.8° | 179.9° |
| C10 | C8 | C27 | C26 | 55.4° | 60.0° |
| C10 | C8 | C27 | O9 | 121.4° | 122.4° |
| C10 | C8 | O9 | C2 | 119.9° | 144.4° |
| C8 | C10 | H1 | H2 | 120.5° | 120.0° |
| C8 | C10 | C11 | H3 | 63.1° | 173.7° |
| C8 | C10 | C11 | H4 | 176.7° | 65.9° |
| C10 | C8 | C27 | H15 | 64.5° | 60.0° |
| C10 | C8 | C27 | H16 | 175.3° | 179.9° |
| C26 | C27 | C8 | H15 | 119.9° | 120.0° |
| C26 | C27 | C8 | H16 | 119.9° | 120.0° |
| C26 | C27 | C8 | O9 | 176.8° | 177.6° |
| C27 | C26 | H13 | H14 | 119.4° | 120.3° |
| C26 | C27 | H15 | H16 | 120.4° | 120.0° |
| O25 | C13 | C14 | H21 | 136.8° | 144.1° |
| C27 | C8 | O9 | C2 | 117.0° | 92.8° |
| C27 | C8 | C10 | H1 | 177.6° | 179.9° |
| C27 | C8 | C10 | H2 | 62.1° | 60.0° |
| C8 | C27 | C26 | H13 | 173.4° | 66.0° |
| C8 | C27 | C26 | H14 | 67.0° | 173.6° |
| C8 | C27 | H15 | H16 | 120.3° | 120.0° |
| C8 | O9 | C2 | C1 | 179.7° | 163.7° |
| O9 | C8 | C10 | H1 | 62.1° | 57.5° |
| O9 | C8 | C10 | H2 | 58.2° | 62.5° |
| O9 | C8 | C27 | H15 | 56.9° | 62.4° |
| O9 | C8 | C27 | H16 | 63.3° | 57.6° |
| C15 | C21 | C20 | H8 | 180.0° | 180.0° |
| C15 | C21 | C20 | C18 | 0.1° | 0.0° |
| C21 | C15 | C16 | C17 | 0.1° | 0.0° |
| C21 | C15 | C16 | H5 | 179.9° | 180.0° |
| C15 | C21 | C20 | H7 | 179.9° | 180.0° |
| C21 | C15 | C14 | H21 | 7.9° | 179.7° |
| C20 | C21 | C15 | C16 | 0.2° | 0.0° |
| C21 | C20 | C18 | H7 | 180.0° | 180.0° |
| C21 | C20 | C18 | C17 | 0.1° | 0.0° |
| C21 | C20 | C18 | CL | 179.9° | 179.9° |
| C2 | C1 | C6 | H20 | 179.9° | 179.9° |
| O9 | C2 | C1 | H17 | 0.1° | 0.1° |
| C15 | C16 | C17 | H5 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C15 | C16 | C17 | H6 | 180.0° | 180.0° |
| C16 | C15 | C21 | H8 | 179.8° | 180.0° |
| C16 | C15 | C14 | H21 | 173.6° | 0.0° |
| C20 | C18 | C17 | C16 | 0.2° | 0.0° |
| C20 | C18 | C17 | CL | 180.0° | 180.0° |
| C20 | C18 | C17 | H6 | 179.8° | 180.0° |
| C18 | C20 | C21 | H8 | 179.9° | 180.0° |
| C16 | C17 | C18 | H6 | 180.0° | 180.0° |
| C16 | C17 | C18 | CL | 179.8° | 180.0° |
| C18 | C17 | C16 | H5 | 179.9° | 180.0° |
| C17 | C18 | C20 | H7 | 179.9° | 180.0° |
| CL | C18 | C17 | H6 | 0.1° | 0.0° |
| CL | C18 | C20 | H7 | 0.1° | 0.0° |
| H1 | C10 | C11 | H3 | 56.7° | 66.3° |
| H1 | C10 | C11 | H4 | 63.5° | 54.1° |
| H2 | C10 | C11 | H3 | 177.0° | 53.7° |
| H2 | C10 | C11 | H4 | 56.8° | 174.1° |
| H5 | C16 | C17 | H6 | 0.1° | 0.0° |
| H7 | C20 | C21 | H8 | 0.1° | 0.0° |
| H9 | C22 | C23 | H10 | 59.6° | 55.0° |
| H9 | C22 | C23 | H11 | 179.6° | 65.1° |
| H9 | C22 | C23 | H12 | 60.5° | 174.9° |
| H9 | C22 | C14 | H21 | 166.7° | 65.5° |
| H9 | C22 | O24 | H22 | 61.1° | 60.0° |
| H10 | C23 | H11 | H12 | 120.0° | 119.9° |
| H13 | C26 | C27 | H15 | 53.5° | 174.0° |
| H13 | C26 | C27 | H16 | 66.7° | 54.0° |
| H14 | C26 | C27 | H15 | 173.1° | 53.6° |
| H14 | C26 | C27 | H16 | 52.9° | 66.4° |
| H17 | C1 | C6 | H20 | 0.1° | 0.1° |
| H18 | C4 | C5 | H19 | 0.1° | 0.1° |
| H19 | C5 | C6 | H20 | 0.2° | 0.1° |
