DOK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C21 | sing | 1.53Å | 1.53Å | |
| O13 | C12 | sing | 1.37Å | 1.37Å | |
| O13 | C3 | sing | 1.43Å | 1.43Å | |
| C12 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | N6 | sing | 1.47Å | 1.47Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C21 | sing | 1.53Å | 1.56Å | |
| C18 | C7 | sing | 1.51Å | 1.53Å | |
| C18 | C9 | sing | 1.51Å | 1.51Å | |
| N6 | C7 | sing | 1.35Å | 1.40Å | |
| N6 | C1 | sing | 1.47Å | 1.47Å | |
| C4 | C3 | sing | 1.52Å | 1.53Å | |
| C24 | C21 | sing | 1.53Å | 1.54Å | |
| C20 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | O10 | sing | 1.43Å | 1.42Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C7 | O8 | doub | 1.21Å | 1.23Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C11 | C14 | sing | 1.39Å | 1.37Å | Aromatic |
| C11 | O10 | sing | 1.37Å | 1.37Å | |
| C9 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | CL | sing | 1.74Å | 1.73Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C18 | H4 | sing | 1.09Å | 1.10Å | |
| C19 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.08Å | 1.08Å | |
| C23 | H9 | sing | 1.08Å | 1.08Å | |
| C24 | H10 | sing | 1.09Å | 1.10Å | |
| C24 | H11 | sing | 1.09Å | 1.10Å | |
| C24 | H12 | sing | 1.09Å | 1.10Å | |
| C25 | H13 | sing | 1.09Å | 1.10Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H19 | sing | 1.09Å | 1.10Å | |
| C4 | H20 | sing | 1.09Å | 1.10Å | |
| C4 | H21 | sing | 1.09Å | 1.10Å | |
| C5 | H22 | sing | 1.09Å | 1.10Å | |
| C5 | H23 | sing | 1.09Å | 1.10Å | |
| C14 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C17 | C12 | 115.4° | 120.0° |
| C17 | C16 | C15 | 122.1° | 120.1° |
| C17 | C16 | H2 | 119.0° | 120.0° |
| C16 | C17 | H3 | 122.3° | 119.9° |
| C17 | C12 | O13 | 128.3° | 131.5° |
| C17 | C12 | C11 | 122.4° | 119.8° |
| C12 | C17 | H3 | 122.3° | 120.0° |
| C16 | C15 | C14 | 122.0° | 120.1° |
| C16 | C15 | H1 | 119.0° | 119.9° |
| C15 | C16 | H2 | 119.0° | 119.9° |
| C25 | C21 | C18 | 110.5° | 109.4° |
| C25 | C21 | C24 | 108.9° | 109.5° |
| C25 | C21 | H7 | 108.6° | 109.5° |
| C21 | C25 | H13 | 109.5° | 109.5° |
| C21 | C25 | H14 | 109.4° | 109.4° |
| C21 | C25 | H15 | 109.5° | 109.5° |
| C12 | O13 | C3 | 106.4° | 105.3° |
| O13 | C12 | C11 | 109.3° | 108.7° |
| O13 | C3 | C4 | 109.3° | 110.6° |
| O13 | C3 | O10 | 108.3° | 104.4° |
| O13 | C3 | C2 | 109.4° | 110.2° |
| C12 | C11 | C14 | 122.3° | 119.9° |
| C12 | C11 | O10 | 109.5° | 108.6° |
| N6 | C5 | C4 | 109.6° | 108.7° |
| C5 | N6 | C7 | 124.8° | 120.6° |
| C5 | N6 | C1 | 113.8° | 118.8° |
| N6 | C5 | H22 | 109.4° | 109.6° |
| N6 | C5 | H23 | 109.4° | 109.6° |
| C5 | C4 | C3 | 107.9° | 109.5° |
| C5 | C4 | H20 | 109.9° | 109.5° |
| C5 | C4 | H21 | 109.9° | 109.4° |
| C4 | C5 | H22 | 109.4° | 109.6° |
| C4 | C5 | H23 | 109.4° | 109.6° |
| C15 | C14 | C11 | 115.7° | 120.0° |
| C14 | C15 | H1 | 119.0° | 119.9° |
| C15 | C14 | H24 | 122.1° | 120.0° |
| C21 | C18 | C7 | 109.4° | 109.4° |
| C21 | C18 | C9 | 109.9° | 109.4° |
| C18 | C21 | C24 | 112.0° | 109.5° |
| C21 | C18 | H4 | 109.5° | 109.5° |
| C18 | C21 | H7 | 108.3° | 109.5° |
| C7 | C18 | C9 | 107.8° | 109.5° |
| C18 | C7 | N6 | 119.0° | 120.0° |
| C18 | C7 | O8 | 120.9° | 120.0° |
| C7 | C18 | H4 | 109.9° | 109.5° |
| C18 | C9 | C20 | 120.1° | 120.0° |
| C18 | C9 | C19 | 119.8° | 120.1° |
| C9 | C18 | H4 | 110.2° | 109.5° |
| C7 | N6 | C1 | 121.4° | 120.6° |
| N6 | C7 | O8 | 120.1° | 120.0° |
| N6 | C1 | C2 | 111.2° | 108.7° |
| N6 | C1 | H16 | 109.0° | 109.6° |
| N6 | C1 | H17 | 109.0° | 109.8° |
| C4 | C3 | O10 | 110.1° | 110.4° |
| C4 | C3 | C2 | 111.9° | 110.8° |
| C3 | C4 | H20 | 109.8° | 109.5° |
| C3 | C4 | H21 | 109.9° | 109.4° |
| C24 | C21 | H7 | 108.5° | 109.5° |
| C21 | C24 | H10 | 109.5° | 109.5° |
| C21 | C24 | H11 | 109.5° | 109.5° |
| C21 | C24 | H12 | 109.5° | 109.5° |
| C9 | C20 | C23 | 120.1° | 120.1° |
| C20 | C9 | C19 | 120.1° | 120.0° |
| C9 | C20 | H6 | 119.9° | 120.0° |
| C20 | C23 | C26 | 118.3° | 120.0° |
| C23 | C20 | H6 | 120.0° | 119.9° |
| C20 | C23 | H9 | 120.8° | 120.0° |
| O10 | C3 | C2 | 107.7° | 110.3° |
| C3 | O10 | C11 | 106.5° | 105.3° |
| C3 | C2 | C1 | 109.1° | 109.4° |
| C3 | C2 | H18 | 109.6° | 109.5° |
| C3 | C2 | H19 | 109.6° | 109.5° |
| C2 | C1 | H16 | 109.0° | 109.6° |
| C2 | C1 | H17 | 109.0° | 109.6° |
| C1 | C2 | H18 | 109.6° | 109.5° |
| C1 | C2 | H19 | 109.6° | 109.5° |
| C14 | C11 | O10 | 128.1° | 131.5° |
| C11 | C14 | H24 | 122.2° | 120.0° |
| C9 | C19 | C22 | 120.2° | 120.1° |
| C9 | C19 | H5 | 119.9° | 119.9° |
| C23 | C26 | C22 | 122.7° | 119.9° |
| C23 | C26 | CL | 118.9° | 120.0° |
| C26 | C23 | H9 | 120.9° | 120.0° |
| C19 | C22 | C26 | 118.5° | 120.0° |
| C22 | C19 | H5 | 119.9° | 120.0° |
| C19 | C22 | H8 | 120.8° | 120.1° |
| C22 | C26 | CL | 118.4° | 120.0° |
| C26 | C22 | H8 | 120.7° | 120.0° |
| H10 | C24 | H11 | 109.4° | 109.5° |
| H10 | C24 | H12 | 109.4° | 109.5° |
| H11 | C24 | H12 | 109.5° | 109.4° |
| H13 | C25 | H14 | 109.5° | 109.4° |
| H13 | C25 | H15 | 109.5° | 109.5° |
| H14 | C25 | H15 | 109.5° | 109.4° |
| H16 | C1 | H17 | 109.5° | 109.5° |
| H18 | C2 | H19 | 109.4° | 109.5° |
| H20 | C4 | H21 | 109.5° | 109.5° |
| H22 | C5 | H23 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C17 | C12 | H3 | 180.0° | 179.1° |
| C17 | C16 | C15 | H2 | 180.0° | 179.5° |
| C16 | C17 | C12 | O13 | 180.0° | 179.6° |
| C16 | C17 | C12 | C11 | 0.1° | 0.5° |
| C17 | C16 | C15 | C14 | 0.0° | 0.5° |
| C17 | C16 | C15 | H1 | 180.0° | 179.4° |
| C12 | C17 | C16 | C15 | 0.1° | 0.8° |
| C17 | C12 | O13 | C11 | 179.9° | 179.9° |
| C17 | C12 | O13 | C3 | 179.8° | 163.0° |
| C17 | C12 | C11 | C14 | 0.0° | 0.0° |
| C17 | C12 | C11 | O10 | 179.8° | 179.8° |
| C12 | C17 | C16 | H2 | 179.9° | 179.7° |
| C16 | C15 | C14 | H1 | 180.0° | 179.9° |
| C16 | C15 | C14 | C11 | 0.1° | 0.0° |
| C15 | C16 | C17 | H3 | 179.9° | 179.9° |
| C16 | C15 | C14 | H24 | 179.9° | 180.0° |
| C25 | C21 | C18 | C24 | 121.6° | 120.0° |
| C25 | C21 | C18 | H7 | 118.8° | 120.0° |
| C25 | C21 | C18 | C7 | 74.4° | 64.8° |
| C25 | C21 | C18 | C9 | 167.4° | 175.2° |
| C25 | C21 | C24 | H7 | 118.0° | 120.0° |
| C25 | C21 | C18 | H4 | 46.2° | 55.2° |
| C25 | C21 | C24 | H10 | 180.0° | 60.0° |
| C25 | C21 | C24 | H11 | 60.0° | 60.0° |
| C25 | C21 | C24 | H12 | 60.0° | 180.0° |
| C21 | C25 | H13 | H14 | 120.0° | 120.0° |
| C21 | C25 | H13 | H15 | 120.0° | 120.1° |
| C21 | C25 | H14 | H15 | 120.0° | 120.0° |
| C12 | O13 | C3 | C4 | 120.6° | 145.4° |
| C12 | O13 | C3 | O10 | 0.6° | 26.7° |
| C12 | O13 | C3 | C2 | 116.6° | 91.7° |
| O13 | C12 | C11 | C14 | 179.9° | 179.9° |
| O13 | C12 | C11 | O10 | 0.1° | 0.1° |
| O13 | C12 | C17 | H3 | 0.0° | 0.5° |
| C3 | O13 | C12 | C11 | 0.3° | 17.0° |
| O13 | C3 | C4 | C5 | 62.6° | 62.5° |
| O13 | C3 | C4 | O10 | 118.9° | 115.0° |
| O13 | C3 | C4 | C2 | 121.3° | 122.5° |
| O13 | C3 | O10 | C2 | 118.2° | 118.4° |
| O13 | C3 | C2 | C1 | 64.8° | 62.7° |
| O13 | C3 | O10 | C11 | 0.6° | 26.6° |
| O13 | C3 | C2 | H18 | 55.1° | 177.3° |
| O13 | C3 | C2 | H19 | 175.2° | 57.3° |
| O13 | C3 | C4 | H20 | 57.1° | 177.4° |
| O13 | C3 | C4 | H21 | 177.7° | 57.4° |
| C12 | C11 | C14 | C15 | 0.1° | 0.3° |
| C12 | C11 | O10 | C3 | 0.4° | 16.8° |
| C12 | C11 | C14 | O10 | 179.8° | 179.7° |
| C11 | C12 | C17 | H3 | 179.9° | 179.7° |
| C12 | C11 | C14 | H24 | 179.9° | 179.7° |
| N6 | C5 | C4 | H22 | 120.0° | 119.7° |
| N6 | C5 | C4 | H23 | 120.0° | 119.7° |
| C5 | N6 | C7 | C18 | 0.1° | 175.4° |
| C5 | N6 | C7 | C1 | 179.9° | 180.0° |
| N6 | C5 | C4 | C3 | 58.0° | 53.8° |
| C5 | N6 | C7 | O8 | 179.8° | 4.6° |
| C5 | N6 | C1 | C2 | 57.0° | 54.1° |
| C5 | N6 | C1 | H16 | 177.2° | 65.6° |
| C5 | N6 | C1 | H17 | 63.3° | 174.0° |
| N6 | C5 | C4 | H20 | 177.8° | 66.2° |
| N6 | C5 | C4 | H21 | 61.7° | 173.7° |
| N6 | C5 | H22 | H23 | 119.9° | 120.3° |
| C4 | C5 | N6 | C7 | 121.0° | 125.9° |
| C4 | C5 | N6 | C1 | 59.1° | 54.1° |
| C5 | C4 | C3 | H20 | 119.8° | 120.1° |
| C5 | C4 | C3 | H21 | 119.7° | 119.9° |
| C5 | C4 | C3 | O10 | 178.5° | 177.5° |
| C5 | C4 | C3 | C2 | 58.7° | 60.0° |
| C5 | C4 | H20 | H21 | 120.7° | 120.0° |
| C4 | C5 | H22 | H23 | 119.9° | 120.5° |
| C15 | C14 | C11 | H24 | 180.0° | 180.0° |
| C15 | C14 | C11 | O10 | 179.9° | 180.0° |
| C14 | C15 | C16 | H2 | 180.0° | 180.0° |
| C21 | C18 | C7 | C9 | 119.6° | 119.9° |
| C21 | C18 | C7 | H4 | 120.3° | 120.0° |
| C21 | C18 | C9 | H4 | 120.8° | 120.0° |
| C21 | C18 | C7 | N6 | 163.8° | 155.9° |
| C18 | C21 | C24 | H7 | 119.5° | 120.0° |
| C21 | C18 | C9 | C20 | 114.0° | 120.0° |
| C21 | C18 | C7 | O8 | 16.5° | 24.1° |
| C21 | C18 | C9 | C19 | 66.2° | 60.0° |
| C18 | C21 | C24 | H10 | 57.5° | 60.0° |
| C18 | C21 | C24 | H11 | 62.5° | 180.0° |
| C18 | C21 | C24 | H12 | 177.5° | 60.1° |
| C18 | C21 | C25 | H13 | 180.0° | 65.1° |
| C18 | C21 | C25 | H14 | 60.0° | 174.9° |
| C18 | C21 | C25 | H15 | 60.0° | 55.0° |
| C7 | C18 | C9 | H4 | 119.9° | 120.0° |
| C18 | C7 | N6 | O8 | 179.7° | 180.0° |
| C18 | C7 | N6 | C1 | 180.0° | 4.6° |
| C7 | C18 | C21 | C24 | 164.1° | 175.2° |
| C7 | C18 | C9 | C20 | 126.7° | 120.1° |
| C7 | C18 | C9 | C19 | 53.1° | 60.0° |
| C7 | C18 | C21 | H7 | 44.5° | 55.1° |
| C9 | C18 | C7 | N6 | 76.6° | 84.2° |
| C9 | C18 | C21 | C24 | 45.8° | 55.2° |
| C18 | C9 | C20 | C19 | 179.8° | 180.0° |
| C18 | C9 | C20 | C23 | 179.7° | 179.5° |
| C9 | C18 | C7 | O8 | 103.1° | 95.8° |
| C18 | C9 | C19 | C22 | 179.8° | 180.0° |
| C18 | C9 | C19 | H5 | 0.2° | 0.3° |
| C18 | C9 | C20 | H6 | 0.3° | 0.0° |
| C9 | C18 | C21 | H7 | 73.8° | 64.8° |
| C7 | N6 | C1 | C2 | 123.2° | 125.8° |
| N6 | C7 | C18 | H4 | 43.5° | 35.8° |
| C7 | N6 | C1 | H16 | 2.9° | 114.4° |
| C7 | N6 | C1 | H17 | 116.6° | 6.0° |
| C7 | N6 | C5 | H22 | 119.0° | 6.1° |
| C7 | N6 | C5 | H23 | 1.0° | 114.3° |
| N6 | C1 | C2 | C3 | 53.6° | 53.8° |
| C1 | N6 | C7 | O8 | 0.4° | 175.4° |
| N6 | C1 | C2 | H16 | 120.3° | 119.8° |
| N6 | C1 | C2 | H17 | 120.3° | 120.0° |
| N6 | C1 | H16 | H17 | 119.2° | 120.5° |
| N6 | C1 | C2 | H18 | 173.6° | 66.1° |
| N6 | C1 | C2 | H19 | 66.3° | 173.8° |
| C1 | N6 | C5 | H22 | 60.9° | 173.9° |
| C1 | N6 | C5 | H23 | 179.1° | 65.7° |
| C4 | C3 | O10 | C2 | 122.2° | 122.8° |
| C4 | C3 | C2 | C1 | 56.5° | 60.0° |
| C4 | C3 | O10 | C11 | 120.1° | 145.5° |
| C4 | C3 | C2 | H18 | 176.4° | 60.0° |
| C4 | C3 | C2 | H19 | 63.5° | 180.0° |
| C3 | C4 | H20 | H21 | 120.7° | 120.0° |
| C3 | C4 | C5 | H22 | 62.0° | 173.6° |
| C3 | C4 | C5 | H23 | 178.0° | 65.9° |
| C24 | C21 | C18 | H4 | 75.4° | 64.8° |
| C21 | C24 | H10 | H11 | 120.0° | 120.0° |
| C21 | C24 | H10 | H12 | 120.0° | 120.1° |
| C21 | C24 | H11 | H12 | 120.0° | 120.0° |
| C24 | C21 | C25 | H13 | 56.6° | 174.9° |
| C24 | C21 | C25 | H14 | 63.4° | 55.0° |
| C24 | C21 | C25 | H15 | 176.6° | 65.0° |
| C9 | C20 | C23 | H6 | 180.0° | 179.5° |
| C9 | C20 | C23 | C26 | 0.3° | 0.8° |
| C20 | C9 | C19 | C22 | 0.4° | 0.0° |
| C20 | C9 | C18 | H4 | 6.8° | 0.0° |
| C20 | C9 | C19 | H5 | 179.6° | 179.7° |
| C9 | C20 | C23 | H9 | 179.7° | 180.0° |
| C23 | C20 | C9 | C19 | 0.5° | 0.5° |
| C20 | C23 | C26 | H9 | 180.0° | 179.2° |
| C20 | C23 | C26 | C22 | 0.1° | 0.5° |
| C20 | C23 | C26 | CL | 179.9° | 179.5° |
| O10 | C3 | C2 | C1 | 177.7° | 177.4° |
| C3 | O10 | C11 | C14 | 179.7° | 163.0° |
| O10 | C3 | C2 | H18 | 62.4° | 62.6° |
| O10 | C3 | C2 | H19 | 57.7° | 57.4° |
| O10 | C3 | C4 | H20 | 61.7° | 62.4° |
| O10 | C3 | C4 | H21 | 58.8° | 57.6° |
| C3 | C2 | C1 | H18 | 119.9° | 119.9° |
| C3 | C2 | C1 | H19 | 120.0° | 120.0° |
| C2 | C3 | O10 | C11 | 117.6° | 91.7° |
| C3 | C2 | C1 | H16 | 173.9° | 66.0° |
| C3 | C2 | C1 | H17 | 66.7° | 173.8° |
| C3 | C2 | H18 | H19 | 120.2° | 120.0° |
| C2 | C3 | C4 | H20 | 178.5° | 60.1° |
| C2 | C3 | C4 | H21 | 61.0° | 179.9° |
| O8 | C7 | C18 | H4 | 136.8° | 144.2° |
| C2 | C1 | H16 | H17 | 119.2° | 120.2° |
| C1 | C2 | H18 | H19 | 120.2° | 120.1° |
| C11 | C14 | C15 | H1 | 179.9° | 179.9° |
| O10 | C11 | C14 | H24 | 0.1° | 0.0° |
| C9 | C19 | C22 | H5 | 180.0° | 179.7° |
| C9 | C19 | C22 | C26 | 0.1° | 0.3° |
| C19 | C9 | C18 | H4 | 173.0° | 180.0° |
| C19 | C9 | C20 | H6 | 179.5° | 180.0° |
| C9 | C19 | C22 | H8 | 179.9° | 179.7° |
| C23 | C26 | C22 | C19 | 0.2° | 0.1° |
| C23 | C26 | C22 | CL | 180.0° | 179.9° |
| C26 | C23 | C20 | H6 | 179.7° | 179.8° |
| C23 | C26 | C22 | H8 | 179.8° | 180.0° |
| C19 | C22 | C26 | H8 | 180.0° | 179.9° |
| C19 | C22 | C26 | CL | 179.8° | 180.0° |
| C26 | C22 | C19 | H5 | 180.0° | 180.0° |
| C22 | C26 | C23 | H9 | 180.0° | 179.7° |
| CL | C26 | C22 | H8 | 0.2° | 0.0° |
| CL | C26 | C23 | H9 | 0.1° | 0.3° |
| H1 | C15 | C16 | H2 | 0.0° | 0.1° |
| H1 | C15 | C14 | H24 | 0.1° | 0.1° |
| H2 | C16 | C17 | H3 | 0.1° | 0.6° |
| H4 | C18 | C21 | H7 | 165.0° | 175.2° |
| H5 | C19 | C22 | H8 | 0.0° | 0.1° |
| H6 | C20 | C23 | H9 | 0.3° | 0.6° |
| H7 | C21 | C24 | H10 | 62.0° | 180.0° |
| H7 | C21 | C24 | H11 | 178.0° | 60.0° |
| H7 | C21 | C24 | H12 | 58.0° | 59.9° |
| H7 | C21 | C25 | H13 | 61.4° | 54.9° |
| H7 | C21 | C25 | H14 | 178.6° | 65.1° |
| H7 | C21 | C25 | H15 | 58.7° | 175.0° |
| H10 | C24 | H11 | H12 | 119.9° | 120.0° |
| H13 | C25 | H14 | H15 | 120.0° | 120.0° |
| H16 | C1 | C2 | H18 | 66.2° | 174.1° |
| H16 | C1 | C2 | H19 | 53.9° | 54.0° |
| H17 | C1 | C2 | H18 | 53.3° | 53.9° |
| H17 | C1 | C2 | H19 | 173.4° | 66.2° |
| H20 | C4 | C5 | H22 | 57.8° | 53.5° |
| H20 | C4 | C5 | H23 | 62.2° | 174.0° |
| H21 | C4 | C5 | H22 | 178.3° | 66.5° |
| H21 | C4 | C5 | H23 | 58.3° | 54.0° |
