DWD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N29 | C28 | doub | 1.32Å | 1.32Å | Aromatic |
| N29 | C30 | sing | 1.32Å | 1.33Å | Aromatic |
| C28 | N27 | sing | 1.32Å | 1.33Å | Aromatic |
| C30 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| N27 | C26 | doub | 1.32Å | 1.33Å | Aromatic |
| C15 | C26 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | C1 | sing | 1.48Å | 1.41Å | |
| N21 | C19 | sing | 1.37Å | 1.34Å | |
| C1 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | N20 | doub | 1.30Å | 1.33Å | |
| C19 | O18 | sing | 1.35Å | 1.37Å | |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| N20 | C10 | sing | 1.47Å | 1.50Å | |
| C2 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| O18 | C17 | sing | 1.44Å | 1.47Å | |
| C5 | C10 | sing | 1.50Å | 1.55Å | |
| C5 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | C17 | sing | 1.54Å | 1.54Å | |
| C10 | C9 | sing | 1.50Å | 1.54Å | |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | O7 | sing | 1.35Å | 1.37Å | |
| C9 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| O7 | C8 | sing | 1.35Å | 1.35Å | |
| C14 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | O16 | sing | 1.36Å | 1.37Å | |
| C13 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.53Å | 1.53Å | |
| C22 | O16 | sing | 1.43Å | 1.39Å | |
| C22 | C23 | sing | 1.53Å | 1.54Å | |
| C23 | C25 | sing | 1.53Å | 1.52Å | |
| C26 | H1 | sing | 1.08Å | 1.08Å | |
| C28 | H2 | sing | 1.08Å | 1.08Å | |
| C30 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| C25 | H12 | sing | 1.09Å | 1.10Å | |
| C25 | H13 | sing | 1.09Å | 1.10Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| C24 | H15 | sing | 1.09Å | 1.10Å | |
| C24 | H16 | sing | 1.09Å | 1.10Å | |
| C24 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| N21 | H21 | sing | 0.97Å | 1.00Å | |
| N21 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C28 | N29 | C30 | 121.2° | 120.9° |
| N29 | C28 | N27 | 121.1° | 122.0° |
| N29 | C28 | H2 | 119.4° | 119.0° |
| N29 | C30 | C15 | 119.8° | 119.0° |
| N29 | C30 | H3 | 120.1° | 120.5° |
| C28 | N27 | C26 | 120.7° | 121.0° |
| N27 | C28 | H2 | 119.4° | 119.0° |
| C30 | C15 | C26 | 117.0° | 118.1° |
| C30 | C15 | C1 | 122.0° | 120.9° |
| C15 | C30 | H3 | 120.1° | 120.6° |
| N27 | C26 | C15 | 120.1° | 119.0° |
| N27 | C26 | H1 | 120.0° | 120.6° |
| C26 | C15 | C1 | 120.9° | 120.9° |
| C15 | C26 | H1 | 120.0° | 120.5° |
| C15 | C1 | C6 | 119.5° | 120.1° |
| C15 | C1 | C2 | 121.0° | 120.1° |
| N21 | C19 | N20 | 123.4° | 123.1° |
| N21 | C19 | O18 | 122.9° | 123.1° |
| C19 | N21 | H21 | 120.0° | 120.0° |
| C19 | N21 | H22 | 120.0° | 120.0° |
| C6 | C1 | C2 | 119.4° | 119.8° |
| C1 | C6 | C5 | 121.0° | 120.2° |
| C1 | C6 | H4 | 119.5° | 119.9° |
| C1 | C2 | C3 | 119.8° | 119.8° |
| C1 | C2 | H5 | 120.1° | 120.1° |
| N20 | C19 | O18 | 113.7° | 113.8° |
| C19 | N20 | C10 | 109.1° | 108.2° |
| C19 | O18 | C17 | 108.7° | 107.8° |
| C6 | C5 | C10 | 120.0° | 119.7° |
| C6 | C5 | C4 | 119.5° | 119.9° |
| C5 | C6 | H4 | 119.5° | 119.9° |
| N20 | C10 | C5 | 113.8° | 110.8° |
| N20 | C10 | C17 | 103.3° | 102.6° |
| N20 | C10 | C9 | 105.5° | 110.9° |
| C2 | C3 | C4 | 120.6° | 120.3° |
| C3 | C2 | H5 | 120.1° | 120.1° |
| C2 | C3 | H6 | 119.7° | 119.8° |
| O18 | C17 | C10 | 104.4° | 101.2° |
| O18 | C17 | H19 | 110.7° | 111.0° |
| O18 | C17 | H20 | 110.7° | 111.1° |
| C10 | C5 | C4 | 120.5° | 120.3° |
| C5 | C10 | C17 | 109.6° | 110.4° |
| C5 | C10 | C9 | 111.3° | 111.5° |
| C5 | C4 | C3 | 119.7° | 119.9° |
| C5 | C4 | O7 | 122.9° | 120.8° |
| C17 | C10 | C9 | 113.2° | 110.4° |
| C10 | C17 | H19 | 110.7° | 111.1° |
| C10 | C17 | H20 | 110.8° | 111.0° |
| C10 | C9 | C14 | 120.1° | 119.8° |
| C10 | C9 | C8 | 120.7° | 120.3° |
| C3 | C4 | O7 | 117.4° | 119.3° |
| C4 | C3 | H6 | 119.7° | 119.8° |
| C4 | O7 | C8 | 121.1° | 120.5° |
| C14 | C9 | C8 | 119.1° | 119.9° |
| C9 | C14 | C13 | 119.9° | 120.2° |
| C9 | C14 | H18 | 120.1° | 119.9° |
| C9 | C8 | O7 | 123.2° | 120.8° |
| C9 | C8 | C11 | 120.8° | 119.8° |
| O7 | C8 | C11 | 116.0° | 119.4° |
| C14 | C13 | O16 | 123.7° | 120.1° |
| C14 | C13 | C12 | 120.1° | 119.9° |
| C13 | C14 | H18 | 120.1° | 119.9° |
| C8 | C11 | C12 | 120.2° | 120.2° |
| C8 | C11 | H7 | 119.9° | 119.9° |
| O16 | C13 | C12 | 116.2° | 120.0° |
| C13 | O16 | C22 | 118.7° | 117.0° |
| C13 | C12 | C11 | 119.9° | 119.9° |
| C13 | C12 | H8 | 120.1° | 120.1° |
| C12 | C11 | H7 | 119.9° | 119.9° |
| C11 | C12 | H8 | 120.1° | 120.0° |
| C24 | C23 | C22 | 112.1° | 109.5° |
| C24 | C23 | C25 | 110.5° | 109.5° |
| C24 | C23 | H11 | 108.4° | 109.4° |
| C23 | C24 | H15 | 109.5° | 109.5° |
| C23 | C24 | H16 | 109.5° | 109.4° |
| C23 | C24 | H17 | 109.5° | 109.5° |
| O16 | C22 | C23 | 101.3° | 109.5° |
| O16 | C22 | H9 | 111.5° | 109.5° |
| O16 | C22 | H10 | 111.5° | 109.4° |
| C22 | C23 | C25 | 109.1° | 109.5° |
| C23 | C22 | H9 | 111.5° | 109.5° |
| C23 | C22 | H10 | 111.5° | 109.5° |
| C22 | C23 | H11 | 108.2° | 109.5° |
| C25 | C23 | H11 | 108.4° | 109.5° |
| C23 | C25 | H12 | 109.5° | 109.5° |
| C23 | C25 | H13 | 109.5° | 109.5° |
| C23 | C25 | H14 | 109.4° | 109.4° |
| H9 | C22 | H10 | 109.5° | 109.5° |
| H12 | C25 | H13 | 109.5° | 109.5° |
| H12 | C25 | H14 | 109.5° | 109.4° |
| H13 | C25 | H14 | 109.5° | 109.5° |
| H15 | C24 | H16 | 109.5° | 109.5° |
| H15 | C24 | H17 | 109.4° | 109.5° |
| H16 | C24 | H17 | 109.5° | 109.5° |
| H19 | C17 | H20 | 109.5° | 111.0° |
| H21 | N21 | H22 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N29 | C28 | N27 | H2 | 180.0° | 179.9° |
| C28 | N29 | C30 | C15 | 1.4° | 0.3° |
| N29 | C28 | N27 | C26 | 0.0° | 0.1° |
| C28 | N29 | C30 | H3 | 178.7° | 180.0° |
| C30 | N29 | C28 | N27 | 1.2° | 0.0° |
| N29 | C30 | C15 | H3 | 180.0° | 179.8° |
| N29 | C30 | C15 | C26 | 0.3° | 0.5° |
| N29 | C30 | C15 | C1 | 177.9° | 180.0° |
| C30 | N29 | C28 | H2 | 178.8° | 179.9° |
| C28 | N27 | C26 | C15 | 1.0° | 0.4° |
| C28 | N27 | C26 | H1 | 179.0° | 180.0° |
| C30 | C15 | C26 | N27 | 0.8° | 0.6° |
| C30 | C15 | C26 | C1 | 178.3° | 179.4° |
| C30 | C15 | C1 | C6 | 44.6° | 180.0° |
| C30 | C15 | C1 | C2 | 136.9° | 0.2° |
| C30 | C15 | C26 | H1 | 179.2° | 179.7° |
| N27 | C26 | C15 | H1 | 180.0° | 179.7° |
| N27 | C26 | C15 | C1 | 179.1° | 180.0° |
| C26 | N27 | C28 | H2 | 180.0° | 180.0° |
| C26 | C15 | C1 | C6 | 133.6° | 0.6° |
| C26 | C15 | C1 | C2 | 44.9° | 179.2° |
| C26 | C15 | C30 | H3 | 179.7° | 179.7° |
| C15 | C1 | C6 | C2 | 178.5° | 179.8° |
| C15 | C1 | C6 | C5 | 179.2° | 179.9° |
| C15 | C1 | C2 | C3 | 179.5° | 179.9° |
| C1 | C15 | C26 | H1 | 0.9° | 0.3° |
| C1 | C15 | C30 | H3 | 2.0° | 0.2° |
| C15 | C1 | C6 | H4 | 0.8° | 0.0° |
| C15 | C1 | C2 | H5 | 0.5° | 0.1° |
| N21 | C19 | N20 | O18 | 179.7° | 180.0° |
| N21 | C19 | N20 | C10 | 177.1° | 179.5° |
| N21 | C19 | O18 | C17 | 171.9° | 163.0° |
| C19 | N21 | H21 | H22 | 180.0° | 180.0° |
| C1 | C6 | C5 | H4 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 1.0° | 0.3° |
| C1 | C6 | C5 | C10 | 179.4° | 179.8° |
| C1 | C6 | C5 | C4 | 0.3° | 0.0° |
| C6 | C1 | C2 | H5 | 179.0° | 179.7° |
| C2 | C1 | C6 | C5 | 0.6° | 0.3° |
| C1 | C2 | C3 | H5 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 1.0° | 0.0° |
| C2 | C1 | C6 | H4 | 179.3° | 179.8° |
| C1 | C2 | C3 | H6 | 178.9° | 180.0° |
| N20 | C19 | O18 | C17 | 7.8° | 17.0° |
| C19 | N20 | C10 | C5 | 115.4° | 132.5° |
| C19 | N20 | C10 | C17 | 3.3° | 14.7° |
| C19 | N20 | C10 | C9 | 122.3° | 103.1° |
| N20 | C19 | N21 | H21 | 0.0° | 0.0° |
| N20 | C19 | N21 | H22 | 180.0° | 180.0° |
| O18 | C19 | N20 | C10 | 2.7° | 0.5° |
| C19 | O18 | C17 | C10 | 9.3° | 24.3° |
| C19 | O18 | C17 | H19 | 109.9° | 93.7° |
| C19 | O18 | C17 | H20 | 128.5° | 142.2° |
| O18 | C19 | N21 | H21 | 179.7° | 180.0° |
| O18 | C19 | N21 | H22 | 0.3° | 0.0° |
| C6 | C5 | C10 | N20 | 57.5° | 73.9° |
| C6 | C5 | C10 | C4 | 179.8° | 179.8° |
| C6 | C5 | C10 | C17 | 57.5° | 39.1° |
| C6 | C5 | C10 | C9 | 176.6° | 162.2° |
| C6 | C5 | C4 | C3 | 0.4° | 0.3° |
| C6 | C5 | C4 | O7 | 179.4° | 179.9° |
| N20 | C10 | C17 | O18 | 7.4° | 23.0° |
| N20 | C10 | C5 | C17 | 115.0° | 113.0° |
| N20 | C10 | C5 | C9 | 119.0° | 124.0° |
| N20 | C10 | C5 | C4 | 122.2° | 106.3° |
| N20 | C10 | C17 | C9 | 113.6° | 118.2° |
| N20 | C10 | C9 | C14 | 52.4° | 73.9° |
| N20 | C10 | C9 | C8 | 127.3° | 106.2° |
| N20 | C10 | C17 | H19 | 111.8° | 95.0° |
| N20 | C10 | C17 | H20 | 126.6° | 141.0° |
| C2 | C3 | C4 | C5 | 0.7° | 0.2° |
| C2 | C3 | C4 | H6 | 180.0° | 179.9° |
| C2 | C3 | C4 | O7 | 179.0° | 179.9° |
| O18 | C17 | C10 | C5 | 114.2° | 141.1° |
| O18 | C17 | C10 | H19 | 119.2° | 118.0° |
| O18 | C17 | C10 | H20 | 119.2° | 118.0° |
| O18 | C17 | C10 | C9 | 121.0° | 95.2° |
| O18 | C17 | H19 | H20 | 122.3° | 124.1° |
| C5 | C10 | C17 | C9 | 124.8° | 123.7° |
| C10 | C5 | C4 | C3 | 179.4° | 179.6° |
| C10 | C5 | C4 | O7 | 0.9° | 0.2° |
| C5 | C10 | C9 | C14 | 176.3° | 162.2° |
| C5 | C10 | C9 | C8 | 3.4° | 17.7° |
| C10 | C5 | C6 | H4 | 0.6° | 0.2° |
| C5 | C10 | C17 | H19 | 126.6° | 23.1° |
| C5 | C10 | C17 | H20 | 5.0° | 100.9° |
| C4 | C5 | C10 | C17 | 122.7° | 140.7° |
| C4 | C5 | C10 | C9 | 3.2° | 17.7° |
| C5 | C4 | C3 | O7 | 179.7° | 179.8° |
| C5 | C4 | O7 | C8 | 5.3° | 20.6° |
| C4 | C5 | C6 | H4 | 179.6° | 180.0° |
| C5 | C4 | C3 | H6 | 179.2° | 179.7° |
| C17 | C10 | C9 | C14 | 59.8° | 39.1° |
| C17 | C10 | C9 | C8 | 120.5° | 140.8° |
| C10 | C17 | H19 | H20 | 122.4° | 124.0° |
| C10 | C9 | C14 | C8 | 179.7° | 179.9° |
| C10 | C9 | C8 | O7 | 0.6° | 0.1° |
| C10 | C9 | C14 | C13 | 179.5° | 179.8° |
| C10 | C9 | C8 | C11 | 179.7° | 179.8° |
| C10 | C9 | C14 | H18 | 0.5° | 0.2° |
| C9 | C10 | C17 | H19 | 1.8° | 146.8° |
| C9 | C10 | C17 | H20 | 119.8° | 22.8° |
| C3 | C4 | O7 | C8 | 174.9° | 159.2° |
| C4 | C3 | C2 | H5 | 179.0° | 179.9° |
| C4 | O7 | C8 | C9 | 5.2° | 20.6° |
| C4 | O7 | C8 | C11 | 175.6° | 159.4° |
| O7 | C4 | C3 | H6 | 1.0° | 0.1° |
| C14 | C9 | C8 | O7 | 179.8° | 179.9° |
| C9 | C14 | C13 | H18 | 180.0° | 180.0° |
| C14 | C9 | C8 | C11 | 0.6° | 0.1° |
| C9 | C14 | C13 | O16 | 178.5° | 179.9° |
| C9 | C14 | C13 | C12 | 0.9° | 0.1° |
| C9 | C8 | O7 | C11 | 179.2° | 180.0° |
| C8 | C9 | C14 | C13 | 0.8° | 0.1° |
| C9 | C8 | C11 | C12 | 0.5° | 0.0° |
| C9 | C8 | C11 | H7 | 179.5° | 180.0° |
| C8 | C9 | C14 | H18 | 179.1° | 179.9° |
| O7 | C8 | C11 | C12 | 179.7° | 180.0° |
| O7 | C8 | C11 | H7 | 0.3° | 0.1° |
| C14 | C13 | O16 | C12 | 177.7° | 179.9° |
| C14 | C13 | C12 | C11 | 0.8° | 0.0° |
| C14 | C13 | O16 | C22 | 31.6° | 180.0° |
| C14 | C13 | C12 | H8 | 179.2° | 180.0° |
| C8 | C11 | C12 | C13 | 0.6° | 0.0° |
| C8 | C11 | C12 | H7 | 180.0° | 180.0° |
| C8 | C11 | C12 | H8 | 179.4° | 179.9° |
| O16 | C13 | C12 | C11 | 178.6° | 180.0° |
| C13 | O16 | C22 | C23 | 169.5° | 180.0° |
| O16 | C13 | C12 | H8 | 1.4° | 0.1° |
| C13 | O16 | C22 | H9 | 71.8° | 60.0° |
| C13 | O16 | C22 | H10 | 50.9° | 60.0° |
| O16 | C13 | C14 | H18 | 1.4° | 0.0° |
| C13 | C12 | C11 | H8 | 180.0° | 179.9° |
| C12 | C13 | O16 | C22 | 150.7° | 0.0° |
| C13 | C12 | C11 | H7 | 179.4° | 179.9° |
| C12 | C13 | C14 | H18 | 179.0° | 179.9° |
| C24 | C23 | C22 | O16 | 85.2° | 65.0° |
| C24 | C23 | C22 | C25 | 122.8° | 120.0° |
| C24 | C23 | C22 | H11 | 119.4° | 120.0° |
| C24 | C23 | C25 | H11 | 118.7° | 119.9° |
| C24 | C23 | C22 | H9 | 33.5° | 175.0° |
| C24 | C23 | C22 | H10 | 156.1° | 55.0° |
| C24 | C23 | C25 | H12 | 180.0° | 60.1° |
| C24 | C23 | C25 | H13 | 60.0° | 60.0° |
| C24 | C23 | C25 | H14 | 60.0° | 180.0° |
| C23 | C24 | H15 | H16 | 120.0° | 120.0° |
| C23 | C24 | H15 | H17 | 120.0° | 120.0° |
| C23 | C24 | H16 | H17 | 120.0° | 120.0° |
| O16 | C22 | C23 | H9 | 118.7° | 120.1° |
| O16 | C22 | C23 | H10 | 118.7° | 120.0° |
| O16 | C22 | C23 | C25 | 152.0° | 175.0° |
| O16 | C22 | H9 | H10 | 123.8° | 120.0° |
| O16 | C22 | C23 | H11 | 34.2° | 55.0° |
| C22 | C23 | C25 | H11 | 117.6° | 120.0° |
| C23 | C22 | H9 | H10 | 123.8° | 120.0° |
| C22 | C23 | C25 | H12 | 56.3° | 60.0° |
| C22 | C23 | C25 | H13 | 176.3° | 180.0° |
| C22 | C23 | C25 | H14 | 63.7° | 60.0° |
| C22 | C23 | C24 | H15 | 180.0° | 180.0° |
| C22 | C23 | C24 | H16 | 60.0° | 60.0° |
| C22 | C23 | C24 | H17 | 60.0° | 60.0° |
| C25 | C23 | C22 | H9 | 89.3° | 55.0° |
| C25 | C23 | C22 | H10 | 33.3° | 65.0° |
| C23 | C25 | H12 | H13 | 120.0° | 120.1° |
| C23 | C25 | H12 | H14 | 120.0° | 119.9° |
| C23 | C25 | H13 | H14 | 120.0° | 120.0° |
| C25 | C23 | C24 | H15 | 58.0° | 60.0° |
| C25 | C23 | C24 | H16 | 178.0° | 60.1° |
| C25 | C23 | C24 | H17 | 62.0° | 180.0° |
| H5 | C2 | C3 | H6 | 1.0° | 0.0° |
| H7 | C11 | C12 | H8 | 0.6° | 0.1° |
| H9 | C22 | C23 | H11 | 152.9° | 65.1° |
| H10 | C22 | C23 | H11 | 84.4° | 175.0° |
| H11 | C23 | C25 | H12 | 61.4° | 180.0° |
| H11 | C23 | C25 | H13 | 58.7° | 60.0° |
| H11 | C23 | C25 | H14 | 178.7° | 60.1° |
| H11 | C23 | C24 | H15 | 60.7° | 60.0° |
| H11 | C23 | C24 | H16 | 59.3° | 180.0° |
| H11 | C23 | C24 | H17 | 179.3° | 60.0° |
| H12 | C25 | H13 | H14 | 120.0° | 120.0° |
| H15 | C24 | H16 | H17 | 120.0° | 120.0° |
