DD8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C18 | doub | 1.36Å | 1.36Å | Aromatic |
| C17 | C16 | sing | 1.41Å | 1.42Å | Aromatic |
| N15 | C16 | doub | 1.34Å | 1.34Å | Aromatic |
| N15 | C14 | sing | 1.31Å | 1.32Å | Aromatic |
| C18 | C19 | sing | 1.40Å | 1.41Å | Aromatic |
| C16 | C21 | sing | 1.42Å | 1.43Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C27 | N26 | doub | 1.32Å | 1.33Å | Aromatic |
| C27 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C22 | sing | 1.48Å | 1.49Å | |
| N26 | C25 | sing | 1.32Å | 1.33Å | Aromatic |
| C21 | C20 | sing | 1.40Å | 1.41Å | Aromatic |
| C21 | C12 | doub | 1.41Å | 1.43Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | N2 | sing | 1.39Å | 1.39Å | |
| C1 | N2 | sing | 1.46Å | 1.47Å | |
| C22 | C23 | doub | 1.40Å | 1.41Å | Aromatic |
| C12 | N5 | sing | 1.38Å | 1.39Å | |
| N2 | C3 | sing | 1.35Å | 1.35Å | |
| C11 | C10 | sing | 1.53Å | 1.54Å | |
| C11 | C6 | sing | 1.53Å | 1.54Å | |
| N5 | C3 | sing | 1.35Å | 1.36Å | |
| N5 | C6 | sing | 1.46Å | 1.48Å | |
| C3 | O4 | doub | 1.22Å | 1.22Å | |
| C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | O9 | sing | 1.43Å | 1.44Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C23 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
| O9 | C8 | sing | 1.43Å | 1.44Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| C24 | H14 | sing | 1.08Å | 1.08Å | |
| C27 | H15 | sing | 1.08Å | 1.08Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å | |
| C25 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | C16 | 120.8° | 120.2° |
| C17 | C18 | C19 | 121.2° | 120.9° |
| C18 | C17 | H17 | 119.6° | 119.9° |
| C17 | C18 | H18 | 119.4° | 119.6° |
| C17 | C16 | N15 | 120.6° | 120.7° |
| C17 | C16 | C21 | 119.1° | 119.3° |
| C16 | C17 | H17 | 119.6° | 119.9° |
| C16 | N15 | C14 | 122.1° | 122.0° |
| N15 | C16 | C21 | 120.3° | 120.1° |
| N15 | C14 | C13 | 121.5° | 121.5° |
| N15 | C14 | H12 | 119.2° | 119.2° |
| C18 | C19 | C20 | 119.3° | 120.4° |
| C18 | C19 | C22 | 120.3° | 119.8° |
| C19 | C18 | H18 | 119.4° | 119.5° |
| C16 | C21 | C20 | 118.7° | 119.8° |
| C16 | C21 | C12 | 118.3° | 118.7° |
| C14 | C13 | C12 | 119.6° | 119.5° |
| C14 | C13 | N2 | 133.5° | 133.8° |
| C13 | C14 | H12 | 119.3° | 119.3° |
| N26 | C27 | C22 | 121.4° | 120.5° |
| C27 | N26 | C25 | 121.8° | 121.9° |
| N26 | C27 | H15 | 119.3° | 119.8° |
| C27 | C22 | C19 | 122.3° | 120.5° |
| C27 | C22 | C23 | 117.5° | 119.0° |
| C22 | C27 | H15 | 119.3° | 119.7° |
| C20 | C19 | C22 | 120.3° | 119.8° |
| C19 | C20 | C21 | 120.9° | 119.5° |
| C19 | C20 | H13 | 119.5° | 120.2° |
| C19 | C22 | C23 | 120.0° | 120.5° |
| N26 | C25 | C24 | 121.1° | 121.1° |
| N26 | C25 | H20 | 119.4° | 119.5° |
| C20 | C21 | C12 | 123.0° | 121.5° |
| C21 | C20 | H13 | 119.6° | 120.3° |
| C21 | C12 | C13 | 118.1° | 118.2° |
| C21 | C12 | N5 | 134.9° | 134.5° |
| C12 | C13 | N2 | 106.8° | 106.7° |
| C13 | C12 | N5 | 107.0° | 107.2° |
| C13 | N2 | C1 | 125.9° | 125.8° |
| C13 | N2 | C3 | 108.4° | 108.2° |
| C1 | N2 | C3 | 125.6° | 126.0° |
| N2 | C1 | H1 | 109.5° | 109.5° |
| N2 | C1 | H2 | 109.4° | 109.4° |
| N2 | C1 | H3 | 109.5° | 109.6° |
| C22 | C23 | C24 | 119.5° | 118.3° |
| C22 | C23 | H19 | 120.3° | 120.9° |
| C12 | N5 | C3 | 108.3° | 108.4° |
| C12 | N5 | C6 | 124.2° | 125.8° |
| N2 | C3 | N5 | 109.4° | 109.5° |
| N2 | C3 | O4 | 124.7° | 125.3° |
| C10 | C11 | C6 | 109.9° | 109.2° |
| C11 | C10 | O9 | 110.1° | 109.4° |
| C11 | C10 | H8 | 109.3° | 109.5° |
| C11 | C10 | H9 | 109.3° | 109.5° |
| C10 | C11 | H10 | 109.3° | 109.5° |
| C10 | C11 | H11 | 109.3° | 109.5° |
| C11 | C6 | N5 | 114.6° | 109.5° |
| C11 | C6 | C7 | 114.3° | 109.0° |
| C6 | C11 | H10 | 109.4° | 109.5° |
| C6 | C11 | H11 | 109.3° | 109.5° |
| C11 | C6 | H16 | 103.6° | 109.6° |
| C3 | N5 | C6 | 127.4° | 125.8° |
| N5 | C3 | O4 | 125.9° | 125.2° |
| N5 | C6 | C7 | 114.5° | 109.5° |
| N5 | C6 | H16 | 104.2° | 109.6° |
| C25 | C24 | C23 | 118.8° | 119.3° |
| C25 | C24 | H14 | 120.6° | 120.4° |
| C24 | C25 | H20 | 119.5° | 119.5° |
| C10 | O9 | C8 | 117.1° | 114.1° |
| O9 | C10 | H8 | 109.3° | 109.4° |
| O9 | C10 | H9 | 109.3° | 109.5° |
| C6 | C7 | C8 | 108.2° | 109.2° |
| C6 | C7 | H4 | 109.8° | 109.6° |
| C6 | C7 | H5 | 109.8° | 109.6° |
| C7 | C6 | H16 | 103.6° | 109.6° |
| C23 | C24 | H14 | 120.6° | 120.3° |
| C24 | C23 | H19 | 120.3° | 120.8° |
| O9 | C8 | C7 | 109.3° | 109.4° |
| O9 | C8 | H6 | 109.5° | 109.4° |
| O9 | C8 | H7 | 109.5° | 109.5° |
| C8 | C7 | H4 | 109.8° | 109.5° |
| C8 | C7 | H5 | 109.8° | 109.5° |
| C7 | C8 | H6 | 109.5° | 109.5° |
| C7 | C8 | H7 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H8 | C10 | H9 | 109.4° | 109.5° |
| H10 | C11 | H11 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | C16 | H17 | 180.0° | 179.9° |
| C18 | C17 | C16 | N15 | 179.3° | 180.0° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C18 | C17 | C16 | C21 | 0.7° | 0.0° |
| C17 | C18 | C19 | C20 | 0.3° | 0.1° |
| C17 | C18 | C19 | C22 | 176.7° | 180.0° |
| C17 | C16 | N15 | C21 | 180.0° | 180.0° |
| C17 | C16 | N15 | C14 | 179.3° | 179.9° |
| C16 | C17 | C18 | C19 | 1.2° | 0.1° |
| C17 | C16 | C21 | C20 | 0.5° | 0.0° |
| C17 | C16 | C21 | C12 | 179.7° | 179.9° |
| C16 | C17 | C18 | H18 | 178.8° | 179.9° |
| C16 | N15 | C14 | C13 | 0.3° | 0.1° |
| N15 | C16 | C21 | C20 | 179.5° | 180.0° |
| N15 | C16 | C21 | C12 | 0.3° | 0.2° |
| C16 | N15 | C14 | H12 | 179.7° | 180.0° |
| N15 | C16 | C17 | H17 | 0.7° | 0.1° |
| C14 | N15 | C16 | C21 | 0.7° | 0.1° |
| N15 | C14 | C13 | H12 | 180.0° | 179.9° |
| N15 | C14 | C13 | C12 | 1.1° | 0.1° |
| N15 | C14 | C13 | N2 | 177.2° | 179.9° |
| C18 | C19 | C22 | C27 | 43.1° | 179.6° |
| C18 | C19 | C20 | C22 | 176.4° | 179.9° |
| C18 | C19 | C20 | C21 | 1.0° | 0.1° |
| C18 | C19 | C22 | C23 | 132.3° | 0.1° |
| C18 | C19 | C20 | H13 | 179.0° | 179.9° |
| C19 | C18 | C17 | H17 | 178.8° | 179.9° |
| C16 | C21 | C20 | C19 | 1.4° | 0.1° |
| C16 | C21 | C20 | C12 | 179.2° | 179.8° |
| C16 | C21 | C12 | C13 | 1.6° | 0.2° |
| C16 | C21 | C12 | N5 | 176.0° | 180.0° |
| C16 | C21 | C20 | H13 | 178.6° | 179.9° |
| C21 | C16 | C17 | H17 | 179.3° | 179.9° |
| C14 | C13 | C12 | C21 | 2.0° | 0.1° |
| C14 | C13 | C12 | N2 | 177.1° | 180.0° |
| C14 | C13 | N2 | C1 | 2.1° | 0.1° |
| C14 | C13 | C12 | N5 | 176.2° | 180.0° |
| C14 | C13 | N2 | C3 | 175.2° | 179.8° |
| N26 | C27 | C22 | H15 | 180.0° | 180.0° |
| N26 | C27 | C22 | C19 | 178.1° | 180.0° |
| N26 | C27 | C22 | C23 | 2.6° | 0.3° |
| C27 | N26 | C25 | C24 | 0.3° | 0.3° |
| C27 | N26 | C25 | H20 | 179.7° | 180.0° |
| C27 | C22 | C19 | C20 | 140.5° | 0.3° |
| C27 | C22 | C19 | C23 | 175.4° | 179.7° |
| C22 | C27 | N26 | C25 | 1.3° | 0.0° |
| C27 | C22 | C23 | C24 | 2.9° | 0.2° |
| C27 | C22 | C23 | H19 | 177.1° | 179.7° |
| C19 | C20 | C21 | H13 | 180.0° | 180.0° |
| C19 | C20 | C21 | C12 | 179.5° | 179.9° |
| C20 | C19 | C22 | C23 | 44.1° | 180.0° |
| C20 | C19 | C18 | H18 | 179.7° | 179.9° |
| C22 | C19 | C20 | C21 | 175.5° | 180.0° |
| C19 | C22 | C23 | C24 | 178.5° | 180.0° |
| C22 | C19 | C20 | H13 | 4.5° | 0.0° |
| C19 | C22 | C27 | H15 | 1.9° | 0.0° |
| C22 | C19 | C18 | H18 | 3.3° | 0.0° |
| C19 | C22 | C23 | H19 | 1.5° | 0.1° |
| N26 | C25 | C24 | H20 | 180.0° | 179.7° |
| N26 | C25 | C24 | C23 | 0.7° | 0.3° |
| N26 | C25 | C24 | H14 | 179.3° | 179.7° |
| C25 | N26 | C27 | H15 | 178.7° | 180.0° |
| C20 | C21 | C12 | C13 | 179.2° | 180.0° |
| C20 | C21 | C12 | N5 | 3.2° | 0.1° |
| C21 | C12 | C13 | N5 | 178.2° | 179.9° |
| C21 | C12 | C13 | N2 | 179.1° | 179.9° |
| C21 | C12 | N5 | C3 | 177.9° | 180.0° |
| C21 | C12 | N5 | C6 | 1.6° | 0.1° |
| C12 | C21 | C20 | H13 | 0.5° | 0.1° |
| C12 | C13 | N2 | C1 | 178.6° | 179.9° |
| C12 | C13 | N2 | C3 | 1.3° | 0.2° |
| C13 | C12 | N5 | C3 | 0.1° | 0.1° |
| C13 | C12 | N5 | C6 | 176.1° | 180.0° |
| C12 | C13 | C14 | H12 | 178.9° | 180.0° |
| C13 | N2 | C1 | C3 | 176.8° | 180.0° |
| N2 | C13 | C12 | N5 | 0.9° | 0.0° |
| C13 | N2 | C3 | N5 | 1.2° | 0.3° |
| C13 | N2 | C3 | O4 | 178.5° | 180.0° |
| C13 | N2 | C1 | H1 | 180.0° | 90.1° |
| C13 | N2 | C1 | H2 | 60.0° | 150.1° |
| C13 | N2 | C1 | H3 | 60.0° | 30.0° |
| N2 | C13 | C14 | H12 | 2.8° | 0.0° |
| C1 | N2 | C3 | N5 | 178.5° | 179.8° |
| C1 | N2 | C3 | O4 | 1.2° | 0.0° |
| N2 | C1 | H1 | H2 | 120.0° | 119.9° |
| N2 | C1 | H1 | H3 | 120.0° | 120.1° |
| N2 | C1 | H2 | H3 | 120.0° | 120.1° |
| C22 | C23 | C24 | C25 | 2.0° | 0.0° |
| C22 | C23 | C24 | H19 | 180.0° | 179.9° |
| C22 | C23 | C24 | H14 | 178.0° | 180.0° |
| C23 | C22 | C27 | H15 | 177.4° | 179.7° |
| C12 | N5 | C3 | N2 | 0.7° | 0.3° |
| C12 | N5 | C6 | C11 | 114.1° | 126.5° |
| C12 | N5 | C3 | C6 | 176.1° | 179.8° |
| C12 | N5 | C3 | O4 | 179.1° | 180.0° |
| C12 | N5 | C6 | C7 | 110.9° | 114.0° |
| C12 | N5 | C6 | H16 | 1.6° | 6.3° |
| N2 | C3 | N5 | O4 | 179.8° | 179.7° |
| N2 | C3 | N5 | C6 | 176.8° | 179.9° |
| C3 | N2 | C1 | H1 | 3.2° | 89.9° |
| C3 | N2 | C1 | H2 | 123.2° | 30.0° |
| C3 | N2 | C1 | H3 | 116.9° | 150.0° |
| C10 | C11 | C6 | H10 | 120.0° | 119.9° |
| C10 | C11 | C6 | H11 | 120.0° | 119.9° |
| C10 | C11 | C6 | N5 | 174.6° | 176.8° |
| C11 | C10 | O9 | H8 | 120.1° | 120.0° |
| C11 | C10 | O9 | H9 | 120.1° | 120.0° |
| C10 | C11 | C6 | C7 | 50.3° | 57.0° |
| C11 | C10 | O9 | C8 | 58.0° | 61.2° |
| C11 | C10 | H8 | H9 | 119.7° | 120.1° |
| C10 | C11 | H10 | H11 | 119.8° | 120.2° |
| C10 | C11 | C6 | H16 | 61.7° | 62.9° |
| C11 | C6 | N5 | C3 | 61.4° | 53.3° |
| C11 | C6 | N5 | C7 | 135.0° | 119.5° |
| C11 | C6 | N5 | H16 | 112.5° | 120.2° |
| C6 | C11 | C10 | O9 | 48.9° | 57.7° |
| C11 | C6 | C7 | H16 | 112.0° | 119.9° |
| C11 | C6 | C7 | C8 | 53.3° | 57.0° |
| C11 | C6 | C7 | H4 | 173.1° | 62.9° |
| C11 | C6 | C7 | H5 | 66.5° | 176.9° |
| C6 | C11 | C10 | H8 | 169.0° | 177.6° |
| C6 | C11 | C10 | H9 | 71.2° | 62.3° |
| C6 | C11 | H10 | H11 | 119.8° | 120.2° |
| C3 | N5 | C6 | C7 | 73.6° | 66.2° |
| C3 | N5 | C6 | H16 | 173.9° | 173.5° |
| C6 | N5 | C3 | O4 | 3.0° | 0.2° |
| N5 | C6 | C7 | H16 | 112.8° | 120.3° |
| N5 | C6 | C7 | C8 | 171.6° | 176.8° |
| N5 | C6 | C7 | H4 | 51.8° | 56.9° |
| N5 | C6 | C7 | H5 | 68.6° | 63.2° |
| N5 | C6 | C11 | H10 | 54.5° | 63.3° |
| N5 | C6 | C11 | H11 | 65.4° | 56.9° |
| C25 | C24 | C23 | H14 | 180.0° | 180.0° |
| C25 | C24 | C23 | H19 | 178.0° | 180.0° |
| C10 | O9 | C8 | C7 | 61.7° | 61.1° |
| C10 | O9 | C8 | H6 | 178.4° | 58.8° |
| C10 | O9 | C8 | H7 | 58.3° | 178.9° |
| O9 | C10 | H8 | H9 | 119.7° | 120.0° |
| O9 | C10 | C11 | H10 | 168.9° | 177.5° |
| O9 | C10 | C11 | H11 | 71.2° | 62.3° |
| C6 | C7 | C8 | O9 | 55.3° | 57.6° |
| C6 | C7 | C8 | H4 | 119.8° | 120.0° |
| C6 | C7 | C8 | H5 | 119.8° | 120.0° |
| C6 | C7 | H4 | H5 | 120.6° | 120.2° |
| C6 | C7 | C8 | H6 | 175.3° | 62.3° |
| C6 | C7 | C8 | H7 | 64.6° | 177.6° |
| C7 | C6 | C11 | H10 | 170.4° | 176.9° |
| C7 | C6 | C11 | H11 | 69.7° | 62.9° |
| C23 | C24 | C25 | H20 | 179.3° | 180.0° |
| O9 | C8 | C7 | H6 | 120.0° | 119.9° |
| O9 | C8 | C7 | H7 | 119.9° | 120.0° |
| O9 | C8 | C7 | H4 | 175.1° | 62.3° |
| O9 | C8 | C7 | H5 | 64.5° | 177.6° |
| O9 | C8 | H6 | H7 | 120.1° | 120.0° |
| C8 | O9 | C10 | H8 | 178.2° | 178.9° |
| C8 | O9 | C10 | H9 | 62.1° | 58.9° |
| C8 | C7 | H4 | H5 | 120.6° | 120.1° |
| C7 | C8 | H6 | H7 | 120.1° | 120.1° |
| C8 | C7 | C6 | H16 | 58.7° | 62.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C7 | C8 | H6 | 65.0° | 177.8° |
| H4 | C7 | C8 | H7 | 55.1° | 57.6° |
| H4 | C7 | C6 | H16 | 61.1° | 177.2° |
| H5 | C7 | C8 | H6 | 55.4° | 57.7° |
| H5 | C7 | C8 | H7 | 175.5° | 62.4° |
| H5 | C7 | C6 | H16 | 178.5° | 57.1° |
| H8 | C10 | C11 | H10 | 70.9° | 62.6° |
| H8 | C10 | C11 | H11 | 49.0° | 57.7° |
| H9 | C10 | C11 | H10 | 48.8° | 57.5° |
| H9 | C10 | C11 | H11 | 168.7° | 177.8° |
| H10 | C11 | C6 | H16 | 58.4° | 57.0° |
| H11 | C11 | C6 | H16 | 178.3° | 177.2° |
| H14 | C24 | C23 | H19 | 2.0° | 0.1° |
| H14 | C24 | C25 | H20 | 0.7° | 0.0° |
| H17 | C17 | C18 | H18 | 1.2° | 0.1° |
