DKU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C29 | C21 | sing | 1.51Å | 1.51Å | |
| C20 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.41Å | 1.39Å | Aromatic |
| C16 | N15 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | N18 | sing | 1.36Å | 1.39Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | N15 | sing | 1.40Å | 1.44Å | |
| C23 | C28 | doub | 1.39Å | 1.39Å | Aromatic |
| N15 | C14 | sing | 1.36Å | 1.37Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| N18 | C14 | doub | 1.30Å | 1.31Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.49Å | |
| C13 | C12 | sing | 1.53Å | 1.50Å | |
| C12 | C9 | sing | 1.51Å | 1.50Å | |
| C8 | C9 | doub | 1.35Å | 1.34Å | |
| C8 | O7 | sing | 1.34Å | 1.35Å | |
| C9 | C10 | sing | 1.42Å | 1.47Å | |
| O7 | C4 | sing | 1.35Å | 1.37Å | |
| C10 | O11 | doub | 1.22Å | 1.23Å | |
| C10 | C5 | sing | 1.48Å | 1.47Å | |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C22 | H11 | sing | 1.08Å | 1.08Å | |
| C29 | H12 | sing | 1.09Å | 1.10Å | |
| C29 | H13 | sing | 1.09Å | 1.10Å | |
| C29 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C28 | H16 | sing | 1.08Å | 1.08Å | |
| C27 | H17 | sing | 1.08Å | 1.08Å | |
| C26 | H18 | sing | 1.08Å | 1.08Å | |
| C25 | H19 | sing | 1.08Å | 1.08Å | |
| C24 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C29 | C21 | C20 | 120.6° | 119.8° |
| C29 | C21 | C22 | 120.6° | 119.7° |
| C21 | C29 | H12 | 109.5° | 109.5° |
| C21 | C29 | H13 | 109.4° | 109.4° |
| C21 | C29 | H14 | 109.5° | 109.4° |
| C21 | C20 | C19 | 121.8° | 120.5° |
| C20 | C21 | C22 | 118.8° | 120.5° |
| C21 | C20 | H5 | 119.1° | 119.7° |
| C20 | C19 | C16 | 117.9° | 119.8° |
| C19 | C20 | H5 | 119.1° | 119.8° |
| C20 | C19 | H15 | 121.1° | 120.1° |
| C21 | C22 | C17 | 120.5° | 119.8° |
| C21 | C22 | H11 | 119.8° | 120.1° |
| C19 | C16 | C17 | 122.0° | 119.9° |
| C19 | C16 | N15 | 132.7° | 134.1° |
| C16 | C19 | H15 | 121.0° | 120.0° |
| C22 | C17 | C16 | 119.0° | 119.5° |
| C22 | C17 | N18 | 130.6° | 133.6° |
| C17 | C22 | H11 | 119.8° | 120.1° |
| C17 | C16 | N15 | 105.3° | 106.0° |
| C16 | C17 | N18 | 110.4° | 107.0° |
| C16 | N15 | C23 | 125.2° | 126.4° |
| C16 | N15 | C14 | 106.3° | 107.2° |
| C24 | C25 | C26 | 120.4° | 120.1° |
| C25 | C24 | C23 | 119.8° | 120.0° |
| C24 | C25 | H19 | 119.8° | 120.0° |
| C25 | C24 | H20 | 120.1° | 120.0° |
| C25 | C26 | C27 | 119.9° | 120.1° |
| C25 | C26 | H18 | 120.1° | 119.9° |
| C26 | C25 | H19 | 119.8° | 120.0° |
| C24 | C23 | N15 | 120.1° | 120.1° |
| C24 | C23 | C28 | 119.8° | 119.9° |
| C23 | C24 | H20 | 120.1° | 120.0° |
| C17 | N18 | C14 | 104.9° | 109.7° |
| C26 | C27 | C28 | 120.4° | 120.1° |
| C26 | C27 | H17 | 119.8° | 120.0° |
| C27 | C26 | H18 | 120.1° | 120.0° |
| N15 | C23 | C28 | 120.1° | 120.0° |
| C23 | N15 | C14 | 128.5° | 126.4° |
| C23 | C28 | C27 | 119.8° | 119.9° |
| C23 | C28 | H16 | 120.1° | 120.0° |
| N15 | C14 | N18 | 113.0° | 110.1° |
| N15 | C14 | C13 | 122.2° | 124.9° |
| C27 | C28 | H16 | 120.1° | 120.1° |
| C28 | C27 | H17 | 119.8° | 120.0° |
| N18 | C14 | C13 | 124.7° | 125.0° |
| C14 | C13 | C12 | 112.4° | 109.5° |
| C14 | C13 | H3 | 108.7° | 109.4° |
| C14 | C13 | H4 | 108.7° | 109.5° |
| C13 | C12 | C9 | 112.0° | 109.5° |
| C13 | C12 | H1 | 108.9° | 109.5° |
| C13 | C12 | H2 | 108.9° | 109.5° |
| C12 | C13 | H3 | 108.7° | 109.5° |
| C12 | C13 | H4 | 108.7° | 109.5° |
| C12 | C9 | C8 | 123.8° | 120.2° |
| C12 | C9 | C10 | 117.4° | 120.2° |
| C9 | C12 | H1 | 108.8° | 109.4° |
| C9 | C12 | H2 | 108.8° | 109.5° |
| C9 | C8 | O7 | 125.9° | 122.9° |
| C8 | C9 | C10 | 118.7° | 119.6° |
| C9 | C8 | H10 | 117.0° | 118.5° |
| C8 | O7 | C4 | 118.5° | 122.4° |
| O7 | C8 | H10 | 117.1° | 118.6° |
| C9 | C10 | O11 | 122.2° | 121.4° |
| C9 | C10 | C5 | 115.3° | 117.2° |
| O7 | C4 | C5 | 121.6° | 119.7° |
| O7 | C4 | C3 | 116.6° | 121.0° |
| O11 | C10 | C5 | 122.5° | 121.4° |
| C10 | C5 | C4 | 120.0° | 118.3° |
| C10 | C5 | C6 | 121.3° | 121.5° |
| C5 | C4 | C3 | 121.8° | 119.3° |
| C4 | C5 | C6 | 118.6° | 120.2° |
| C4 | C3 | C2 | 118.8° | 119.9° |
| C4 | C3 | H9 | 120.6° | 120.0° |
| C5 | C6 | C1 | 119.9° | 119.5° |
| C5 | C6 | H6 | 120.0° | 120.2° |
| C3 | C2 | C1 | 120.4° | 120.7° |
| C3 | C2 | H8 | 119.8° | 119.6° |
| C2 | C3 | H9 | 120.6° | 120.1° |
| C6 | C1 | C2 | 120.4° | 120.3° |
| C1 | C6 | H6 | 120.1° | 120.2° |
| C6 | C1 | H7 | 119.8° | 119.8° |
| C2 | C1 | H7 | 119.8° | 119.9° |
| C1 | C2 | H8 | 119.8° | 119.7° |
| H1 | C12 | H2 | 109.5° | 109.5° |
| H3 | C13 | H4 | 109.5° | 109.5° |
| H12 | C29 | H13 | 109.5° | 109.5° |
| H12 | C29 | H14 | 109.5° | 109.5° |
| H13 | C29 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C29 | C21 | C20 | C22 | 179.9° | 180.0° |
| C29 | C21 | C20 | C19 | 179.8° | 180.0° |
| C29 | C21 | C22 | C17 | 180.0° | 180.0° |
| C29 | C21 | C20 | H5 | 0.2° | 0.0° |
| C29 | C21 | C22 | H11 | 0.1° | 0.0° |
| C21 | C29 | H12 | H13 | 120.0° | 120.0° |
| C21 | C29 | H12 | H14 | 120.0° | 119.9° |
| C21 | C29 | H13 | H14 | 120.0° | 119.9° |
| C21 | C20 | C19 | H5 | 180.0° | 180.0° |
| C21 | C20 | C19 | C16 | 0.2° | 0.1° |
| C20 | C21 | C22 | C17 | 0.1° | 0.0° |
| C20 | C21 | C22 | H11 | 179.8° | 180.0° |
| C20 | C21 | C29 | H12 | 90.0° | 90.0° |
| C20 | C21 | C29 | H13 | 150.0° | 150.0° |
| C20 | C21 | C29 | H14 | 30.0° | 30.0° |
| C21 | C20 | C19 | H15 | 179.8° | 180.0° |
| C19 | C20 | C21 | C22 | 0.3° | 0.0° |
| C20 | C19 | C16 | H15 | 180.0° | 179.9° |
| C20 | C19 | C16 | C17 | 0.0° | 0.1° |
| C20 | C19 | C16 | N15 | 179.0° | 179.7° |
| C21 | C22 | C17 | H11 | 180.0° | 180.0° |
| C21 | C22 | C17 | C16 | 0.1° | 0.0° |
| C21 | C22 | C17 | N18 | 179.2° | 180.0° |
| C22 | C21 | C20 | H5 | 179.7° | 180.0° |
| C22 | C21 | C29 | H12 | 89.9° | 90.0° |
| C22 | C21 | C29 | H13 | 30.0° | 30.0° |
| C22 | C21 | C29 | H14 | 150.1° | 150.0° |
| C19 | C16 | C17 | C22 | 0.2° | 0.1° |
| C19 | C16 | C17 | N15 | 179.2° | 179.8° |
| C19 | C16 | C17 | N18 | 179.4° | 180.0° |
| C19 | C16 | N15 | C23 | 0.4° | 0.1° |
| C19 | C16 | N15 | C14 | 179.5° | 179.9° |
| C16 | C19 | C20 | H5 | 179.8° | 180.0° |
| C22 | C17 | C16 | N18 | 179.2° | 179.9° |
| C22 | C17 | C16 | N15 | 179.1° | 179.7° |
| C22 | C17 | N18 | C14 | 179.2° | 179.9° |
| C17 | C16 | N15 | C23 | 179.5° | 179.7° |
| C17 | C16 | N15 | C14 | 0.3° | 0.3° |
| C16 | C17 | N18 | C14 | 0.1° | 0.0° |
| C16 | C17 | C22 | H11 | 179.9° | 180.0° |
| C17 | C16 | C19 | H15 | 180.0° | 180.0° |
| C16 | N15 | C23 | C24 | 62.4° | 115.3° |
| N15 | C16 | C17 | N18 | 0.2° | 0.2° |
| C16 | N15 | C23 | C14 | 179.8° | 180.0° |
| C16 | N15 | C23 | C28 | 118.6° | 65.0° |
| C16 | N15 | C14 | N18 | 0.4° | 0.4° |
| C16 | N15 | C14 | C13 | 178.3° | 179.9° |
| N15 | C16 | C19 | H15 | 1.0° | 0.3° |
| C24 | C25 | C26 | H19 | 180.0° | 179.3° |
| C25 | C24 | C23 | H20 | 180.0° | 179.4° |
| C24 | C25 | C26 | C27 | 0.7° | 0.3° |
| C25 | C24 | C23 | N15 | 178.3° | 179.7° |
| C25 | C24 | C23 | C28 | 0.7° | 0.6° |
| C24 | C25 | C26 | H18 | 179.3° | 179.7° |
| C26 | C25 | C24 | C23 | 0.0° | 0.6° |
| C25 | C26 | C27 | H18 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.6° | 0.0° |
| C25 | C26 | C27 | H17 | 179.4° | 180.0° |
| C26 | C25 | C24 | H20 | 180.0° | 180.0° |
| C24 | C23 | N15 | C28 | 179.0° | 179.7° |
| C24 | C23 | N15 | C14 | 117.8° | 64.7° |
| C24 | C23 | C28 | C27 | 0.8° | 0.2° |
| C24 | C23 | C28 | H16 | 179.2° | 179.7° |
| C23 | C24 | C25 | H19 | 180.0° | 180.0° |
| C17 | N18 | C14 | N15 | 0.3° | 0.2° |
| C17 | N18 | C14 | C13 | 178.4° | 180.0° |
| N18 | C17 | C22 | H11 | 0.9° | 0.1° |
| C26 | C27 | C28 | C23 | 0.1° | 0.1° |
| C26 | C27 | C28 | H17 | 180.0° | 180.0° |
| C26 | C27 | C28 | H16 | 179.8° | 180.0° |
| C27 | C26 | C25 | H19 | 179.4° | 179.7° |
| N15 | C23 | C28 | C27 | 178.2° | 180.0° |
| C23 | N15 | C14 | N18 | 179.4° | 179.7° |
| C23 | N15 | C14 | C13 | 1.8° | 0.1° |
| N15 | C23 | C28 | H16 | 1.8° | 0.0° |
| N15 | C23 | C24 | H20 | 1.7° | 0.3° |
| C28 | C23 | N15 | C14 | 61.2° | 115.1° |
| C23 | C28 | C27 | H16 | 180.0° | 180.0° |
| C23 | C28 | C27 | H17 | 179.9° | 180.0° |
| C28 | C23 | C24 | H20 | 179.3° | 180.0° |
| N15 | C14 | N18 | C13 | 178.7° | 179.8° |
| N15 | C14 | C13 | C12 | 133.8° | 90.3° |
| N15 | C14 | C13 | H3 | 105.7° | 149.8° |
| N15 | C14 | C13 | H4 | 13.4° | 29.8° |
| C28 | C27 | C26 | H18 | 179.4° | 180.0° |
| N18 | C14 | C13 | C12 | 47.6° | 90.0° |
| N18 | C14 | C13 | H3 | 72.9° | 30.0° |
| N18 | C14 | C13 | H4 | 168.0° | 150.0° |
| C14 | C13 | C12 | H3 | 120.4° | 119.9° |
| C14 | C13 | C12 | H4 | 120.4° | 120.0° |
| C14 | C13 | C12 | C9 | 162.0° | 180.0° |
| C14 | C13 | C12 | H1 | 41.6° | 60.0° |
| C14 | C13 | C12 | H2 | 77.7° | 60.0° |
| C14 | C13 | H3 | H4 | 118.7° | 120.0° |
| C13 | C12 | C9 | H1 | 120.4° | 120.0° |
| C13 | C12 | C9 | H2 | 120.4° | 120.0° |
| C13 | C12 | C9 | C8 | 100.3° | 95.0° |
| C13 | C12 | C9 | C10 | 83.3° | 85.4° |
| C13 | C12 | H1 | H2 | 118.9° | 120.0° |
| C12 | C13 | H3 | H4 | 118.7° | 120.0° |
| C12 | C9 | C8 | C10 | 176.3° | 179.6° |
| C12 | C9 | C8 | O7 | 173.7° | 180.0° |
| C12 | C9 | C10 | O11 | 5.1° | 0.3° |
| C12 | C9 | C10 | C5 | 174.5° | 180.0° |
| C9 | C12 | H1 | H2 | 118.8° | 120.0° |
| C9 | C12 | C13 | H3 | 77.6° | 60.0° |
| C9 | C12 | C13 | H4 | 41.5° | 60.0° |
| C12 | C9 | C8 | H10 | 6.3° | 0.4° |
| C9 | C8 | O7 | H10 | 180.0° | 179.6° |
| C9 | C8 | O7 | C4 | 0.5° | 0.2° |
| C8 | C9 | C10 | O11 | 178.4° | 179.8° |
| C8 | C9 | C10 | C5 | 2.0° | 0.4° |
| C8 | C9 | C12 | H1 | 20.0° | 25.0° |
| C8 | C9 | C12 | H2 | 139.3° | 145.0° |
| O7 | C8 | C9 | C10 | 2.7° | 0.4° |
| C8 | O7 | C4 | C5 | 2.3° | 0.0° |
| C8 | O7 | C4 | C3 | 174.9° | 179.9° |
| C9 | C10 | O11 | C5 | 179.5° | 179.7° |
| C9 | C10 | C5 | C4 | 0.5° | 0.2° |
| C9 | C10 | C5 | C6 | 177.5° | 179.7° |
| C10 | C9 | C12 | H1 | 156.3° | 154.6° |
| C10 | C9 | C12 | H2 | 37.1° | 34.6° |
| C10 | C9 | C8 | H10 | 177.3° | 180.0° |
| O7 | C4 | C5 | C10 | 2.7° | 0.0° |
| O7 | C4 | C5 | C3 | 177.1° | 180.0° |
| O7 | C4 | C5 | C6 | 179.8° | 179.9° |
| O7 | C4 | C3 | C2 | 178.1° | 179.9° |
| O7 | C4 | C3 | H9 | 1.9° | 0.1° |
| C4 | O7 | C8 | H10 | 179.5° | 179.8° |
| O11 | C10 | C5 | C4 | 179.1° | 180.0° |
| O11 | C10 | C5 | C6 | 2.0° | 0.0° |
| C10 | C5 | C4 | C6 | 177.1° | 179.9° |
| C10 | C5 | C4 | C3 | 174.4° | 180.0° |
| C10 | C5 | C6 | C1 | 174.6° | 179.9° |
| C10 | C5 | C6 | H6 | 5.4° | 0.1° |
| C5 | C4 | C3 | C2 | 0.8° | 0.0° |
| C4 | C5 | C6 | C1 | 2.5° | 0.0° |
| C4 | C5 | C6 | H6 | 177.5° | 180.0° |
| C5 | C4 | C3 | H9 | 179.2° | 179.9° |
| C3 | C4 | C5 | C6 | 2.7° | 0.0° |
| C4 | C3 | C2 | H9 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 1.2° | 0.0° |
| C4 | C3 | C2 | H8 | 178.8° | 179.9° |
| C5 | C6 | C1 | H6 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.6° | 0.0° |
| C5 | C6 | C1 | H7 | 179.4° | 180.0° |
| C3 | C2 | C1 | C6 | 1.4° | 0.0° |
| C3 | C2 | C1 | H8 | 180.0° | 179.9° |
| C3 | C2 | C1 | H7 | 178.6° | 180.0° |
| C6 | C1 | C2 | H7 | 180.0° | 180.0° |
| C6 | C1 | C2 | H8 | 178.7° | 179.9° |
| C2 | C1 | C6 | H6 | 179.5° | 180.0° |
| C1 | C2 | C3 | H9 | 178.8° | 179.9° |
| H1 | C12 | C13 | H3 | 162.0° | 59.9° |
| H1 | C12 | C13 | H4 | 78.8° | 180.0° |
| H2 | C12 | C13 | H3 | 42.7° | 180.0° |
| H2 | C12 | C13 | H4 | 161.9° | 60.0° |
| H5 | C20 | C19 | H15 | 0.2° | 0.1° |
| H6 | C6 | C1 | H7 | 0.5° | 0.0° |
| H7 | C1 | C2 | H8 | 1.3° | 0.0° |
| H8 | C2 | C3 | H9 | 1.2° | 0.0° |
| H12 | C29 | H13 | H14 | 120.0° | 120.1° |
| H16 | C28 | C27 | H17 | 0.1° | 0.0° |
| H17 | C27 | C26 | H18 | 0.6° | 0.0° |
| H18 | C26 | C25 | H19 | 0.7° | 0.4° |
| H19 | C25 | C24 | H20 | 0.0° | 0.6° |
