PDY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | C26 | sing | 1.53Å | 1.53Å | |
| C25 | C15 | sing | 1.53Å | 1.53Å | |
| C26 | C23 | sing | 1.53Å | 1.53Å | |
| C23 | N12 | sing | 1.47Å | 1.47Å | |
| N12 | C22 | sing | 1.47Å | 1.47Å | |
| C22 | C15 | sing | 1.53Å | 1.53Å | |
| C15 | N10 | sing | 1.47Å | 1.47Å | |
| N10 | C4 | sing | 1.38Å | 1.33Å | |
| C4 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | N6 | doub | 1.32Å | 1.34Å | Aromatic |
| C3 | C14 | sing | 1.51Å | 1.53Å | |
| C3 | C1 | doub | 1.37Å | 1.39Å | Aromatic |
| N6 | C5 | sing | 1.34Å | 1.34Å | Aromatic |
| C5 | C8 | doub | 1.39Å | 1.33Å | Aromatic |
| C5 | N2 | sing | 1.37Å | 1.40Å | Aromatic |
| C8 | C11 | sing | 1.39Å | 1.53Å | Aromatic |
| C11 | N7 | doub | 1.31Å | 1.47Å | Aromatic |
| N7 | N2 | sing | 1.40Å | 1.23Å | Aromatic |
| N2 | C1 | sing | 1.37Å | 1.40Å | Aromatic |
| C1 | N9 | sing | 1.38Å | 1.34Å | |
| N9 | C13 | sing | 1.40Å | 1.32Å | |
| C13 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | O21 | sing | 1.36Å | 1.36Å | |
| O21 | C24 | sing | 1.43Å | 1.43Å | |
| C24 | C27 | sing | 1.53Å | 1.53Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| N12 | HN12 | sing | 1.01Å | 1.00Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C27 | H27B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | C25 | C15 | 109.6° | 109.1° |
| C25 | C26 | C23 | 110.6° | 109.2° |
| C26 | C25 | H25 | 109.4° | 109.5° |
| C26 | C25 | H25A | 109.4° | 109.5° |
| C25 | C26 | H26 | 109.1° | 109.5° |
| C25 | C26 | H26A | 108.8° | 109.5° |
| C25 | C15 | C22 | 109.0° | 109.3° |
| C25 | C15 | N10 | 108.6° | 109.5° |
| C15 | C25 | H25 | 109.5° | 109.6° |
| C15 | C25 | H25A | 109.4° | 109.5° |
| C25 | C15 | H15 | 109.6° | 109.5° |
| C26 | C23 | N12 | 111.1° | 109.5° |
| C23 | C26 | H26 | 109.1° | 109.5° |
| C23 | C26 | H26A | 108.8° | 109.5° |
| C26 | C23 | H23 | 108.9° | 109.4° |
| C26 | C23 | H23A | 108.6° | 109.5° |
| C23 | N12 | C22 | 110.1° | 111.2° |
| N12 | C23 | H23 | 108.9° | 109.5° |
| N12 | C23 | H23A | 108.5° | 109.5° |
| C23 | N12 | HN12 | 109.2° | 111.0° |
| N12 | C22 | C15 | 111.0° | 109.5° |
| C22 | N12 | HN12 | 109.3° | 111.0° |
| N12 | C22 | H22 | 109.0° | 109.5° |
| N12 | C22 | H22A | 108.6° | 109.5° |
| C22 | C15 | N10 | 107.0° | 109.5° |
| C15 | C22 | H22 | 109.0° | 109.4° |
| C15 | C22 | H22A | 108.6° | 109.4° |
| C22 | C15 | H15 | 111.1° | 109.5° |
| C15 | N10 | C4 | 119.8° | 120.0° |
| N10 | C15 | H15 | 111.5° | 109.5° |
| C15 | N10 | HN10 | 106.2° | 120.0° |
| N10 | C4 | C3 | 118.3° | 119.9° |
| N10 | C4 | N6 | 119.4° | 119.9° |
| C4 | N10 | HN10 | 106.2° | 120.0° |
| C3 | C4 | N6 | 120.9° | 120.2° |
| C4 | C3 | C14 | 117.0° | 120.3° |
| C4 | C3 | C1 | 120.1° | 119.3° |
| C4 | N6 | C5 | 121.6° | 120.9° |
| C14 | C3 | C1 | 122.5° | 120.4° |
| C3 | C14 | H14 | 109.5° | 109.5° |
| C3 | C14 | H14A | 109.5° | 109.5° |
| C3 | C14 | H14B | 109.5° | 109.4° |
| C3 | C1 | N2 | 117.1° | 119.1° |
| C3 | C1 | N9 | 125.8° | 120.4° |
| N6 | C5 | C8 | 130.4° | 132.4° |
| N6 | C5 | N2 | 119.3° | 120.7° |
| C8 | C5 | N2 | 109.6° | 106.9° |
| C5 | C8 | C11 | 106.5° | 107.6° |
| C5 | C8 | H8 | 126.8° | 126.2° |
| C5 | N2 | N7 | 110.9° | 107.8° |
| C5 | N2 | C1 | 120.9° | 119.8° |
| C8 | C11 | N7 | 100.1° | 108.9° |
| C11 | C8 | H8 | 126.7° | 126.1° |
| C8 | C11 | H11 | 130.0° | 125.5° |
| C11 | N7 | N2 | 112.0° | 108.8° |
| N7 | C11 | H11 | 130.0° | 125.5° |
| N7 | N2 | C1 | 126.6° | 132.4° |
| N2 | C1 | N9 | 114.3° | 120.5° |
| C1 | N9 | C13 | 126.6° | 120.0° |
| C1 | N9 | HN9 | 116.7° | 120.0° |
| N9 | C13 | C17 | 121.7° | 120.0° |
| N9 | C13 | C18 | 117.1° | 120.0° |
| C13 | N9 | HN9 | 116.7° | 120.0° |
| C17 | C13 | C18 | 121.1° | 120.0° |
| C13 | C17 | C20 | 118.2° | 120.0° |
| C13 | C17 | H17 | 120.9° | 120.0° |
| C13 | C18 | C19 | 120.5° | 120.0° |
| C13 | C18 | H18 | 119.7° | 120.0° |
| C17 | C20 | C16 | 120.4° | 120.0° |
| C20 | C17 | H17 | 120.9° | 120.0° |
| C17 | C20 | H20 | 119.8° | 120.0° |
| C20 | C16 | C19 | 121.0° | 120.0° |
| C20 | C16 | O21 | 120.9° | 120.0° |
| C16 | C20 | H20 | 119.8° | 120.0° |
| C18 | C19 | C16 | 118.6° | 120.0° |
| C19 | C18 | H18 | 119.8° | 120.0° |
| C18 | C19 | H19 | 120.7° | 120.0° |
| C19 | C16 | O21 | 118.0° | 120.0° |
| C16 | C19 | H19 | 120.7° | 119.9° |
| C16 | O21 | C24 | 108.4° | 117.0° |
| O21 | C24 | C27 | 105.1° | 109.5° |
| O21 | C24 | H24 | 110.9° | 109.5° |
| O21 | C24 | H24A | 111.9° | 109.5° |
| C27 | C24 | H24 | 111.0° | 109.5° |
| C27 | C24 | H24A | 111.9° | 109.5° |
| C24 | C27 | H27 | 109.5° | 109.5° |
| C24 | C27 | H27A | 109.5° | 109.4° |
| C24 | C27 | H27B | 109.4° | 109.5° |
| H25 | C25 | H25A | 109.5° | 109.6° |
| H26 | C26 | H26A | 110.3° | 109.6° |
| H23 | C23 | H23A | 110.8° | 109.5° |
| H22 | C22 | H22A | 110.7° | 109.5° |
| H14 | C14 | H14A | 109.5° | 109.5° |
| H14 | C14 | H14B | 109.5° | 109.4° |
| H14A | C14 | H14B | 109.5° | 109.5° |
| H24 | C24 | H24A | 106.2° | 109.4° |
| H27 | C27 | H27A | 109.5° | 109.5° |
| H27 | C27 | H27B | 109.4° | 109.5° |
| H27A | C27 | H27B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | C25 | C15 | H25 | 120.0° | 119.9° |
| C26 | C25 | C15 | H25A | 120.0° | 119.9° |
| C25 | C26 | C23 | H26 | 120.0° | 120.0° |
| C25 | C26 | C23 | H26A | 119.5° | 119.9° |
| C25 | C26 | C23 | N12 | 56.5° | 59.2° |
| C26 | C25 | C15 | C22 | 56.4° | 57.7° |
| C26 | C25 | C15 | N10 | 172.6° | 177.6° |
| C26 | C25 | H25 | H25A | 120.0° | 120.1° |
| C25 | C26 | H26 | H26A | 119.5° | 120.1° |
| C25 | C26 | C23 | H23 | 176.5° | 179.2° |
| C25 | C26 | C23 | H23A | 62.8° | 60.8° |
| C26 | C25 | C15 | H15 | 65.4° | 62.3° |
| C15 | C25 | C26 | C23 | 55.2° | 57.7° |
| C25 | C15 | C22 | N12 | 60.0° | 59.2° |
| C25 | C15 | C22 | N10 | 117.2° | 119.9° |
| C25 | C15 | C22 | H15 | 120.8° | 120.0° |
| C25 | C15 | N10 | H15 | 120.8° | 120.1° |
| C25 | C15 | N10 | C4 | 147.2° | 155.0° |
| C15 | C25 | H25 | H25A | 120.0° | 120.2° |
| C15 | C25 | C26 | H26 | 64.8° | 62.3° |
| C15 | C25 | C26 | H26A | 174.7° | 177.5° |
| C25 | C15 | C22 | H22 | 180.0° | 179.2° |
| C25 | C15 | C22 | H22A | 59.3° | 60.8° |
| C25 | C15 | N10 | HN10 | 92.8° | 25.0° |
| C26 | C23 | N12 | H23 | 120.0° | 119.9° |
| C26 | C23 | N12 | H23A | 119.3° | 120.0° |
| C26 | C23 | N12 | C22 | 58.9° | 61.8° |
| C23 | C26 | C25 | H25 | 64.8° | 62.2° |
| C23 | C26 | C25 | H25A | 175.2° | 177.6° |
| C23 | C26 | H26 | H26A | 119.5° | 120.1° |
| C26 | C23 | H23 | H23A | 119.3° | 120.0° |
| C26 | C23 | N12 | HN12 | 61.0° | 62.3° |
| C23 | N12 | C22 | HN12 | 120.0° | 124.1° |
| C23 | N12 | C22 | C15 | 61.2° | 61.8° |
| N12 | C23 | C26 | H26 | 63.5° | 60.8° |
| N12 | C23 | C26 | H26A | 176.1° | 179.1° |
| N12 | C23 | H23 | H23A | 119.3° | 120.0° |
| C23 | N12 | C22 | H22 | 178.8° | 178.3° |
| C23 | N12 | C22 | H22A | 58.2° | 58.2° |
| N12 | C22 | C15 | H22 | 120.0° | 120.0° |
| N12 | C22 | C15 | H22A | 119.3° | 120.0° |
| N12 | C22 | C15 | N10 | 177.2° | 179.1° |
| C22 | N12 | C23 | H23 | 178.9° | 178.3° |
| C22 | N12 | C23 | H23A | 60.4° | 58.2° |
| N12 | C22 | H22 | H22A | 119.4° | 120.1° |
| N12 | C22 | C15 | H15 | 60.8° | 60.8° |
| C22 | C15 | N10 | H15 | 121.7° | 120.1° |
| C22 | C15 | N10 | C4 | 95.3° | 85.2° |
| C22 | C15 | C25 | H25 | 63.6° | 62.2° |
| C22 | C15 | C25 | H25A | 176.3° | 177.6° |
| C15 | C22 | N12 | HN12 | 58.8° | 62.4° |
| C15 | C22 | H22 | H22A | 119.3° | 119.9° |
| C22 | C15 | N10 | HN10 | 24.7° | 94.8° |
| C15 | N10 | C4 | HN10 | 120.0° | 180.0° |
| C15 | N10 | C4 | C3 | 164.6° | 175.1° |
| C15 | N10 | C4 | N6 | 1.7° | 5.2° |
| N10 | C15 | C25 | H25 | 52.6° | 57.7° |
| N10 | C15 | C25 | H25A | 67.4° | 62.5° |
| N10 | C15 | C22 | H22 | 62.7° | 60.8° |
| N10 | C15 | C22 | H22A | 57.9° | 59.1° |
| N10 | C4 | C3 | N6 | 166.1° | 179.8° |
| N10 | C4 | C3 | C14 | 8.6° | 0.1° |
| N10 | C4 | C3 | C1 | 163.9° | 180.0° |
| N10 | C4 | N6 | C5 | 165.6° | 180.0° |
| C4 | N10 | C15 | H15 | 26.4° | 34.9° |
| C4 | C3 | C14 | C1 | 172.3° | 179.9° |
| C3 | C4 | N6 | C5 | 0.4° | 0.3° |
| C4 | C3 | C1 | N2 | 3.8° | 0.1° |
| C4 | C3 | C1 | N9 | 163.9° | 180.0° |
| C3 | C4 | N10 | HN10 | 44.6° | 5.0° |
| C4 | C3 | C14 | H14 | 124.7° | 5.0° |
| C4 | C3 | C14 | H14A | 115.3° | 125.0° |
| C4 | C3 | C14 | H14B | 4.7° | 115.0° |
| N6 | C4 | C3 | C14 | 174.7° | 179.7° |
| N6 | C4 | C3 | C1 | 2.2° | 0.2° |
| C4 | N6 | C5 | C8 | 169.8° | 180.0° |
| C4 | N6 | C5 | N2 | 0.2° | 0.0° |
| N6 | C4 | N10 | HN10 | 121.7° | 174.8° |
| C14 | C3 | C1 | N2 | 175.8° | 180.0° |
| C14 | C3 | C1 | N9 | 24.0° | 0.1° |
| C3 | C14 | H14 | H14A | 120.0° | 120.0° |
| C3 | C14 | H14 | H14B | 120.0° | 120.0° |
| C3 | C14 | H14A | H14B | 120.0° | 120.0° |
| C3 | C1 | N2 | C5 | 3.6° | 0.3° |
| C3 | C1 | N2 | N7 | 160.7° | 180.0° |
| C3 | C1 | N2 | N9 | 162.4° | 180.0° |
| C3 | C1 | N9 | C13 | 17.4° | 122.0° |
| C1 | C3 | C14 | H14 | 63.0° | 174.9° |
| C1 | C3 | C14 | H14A | 56.9° | 54.9° |
| C1 | C3 | C14 | H14B | 176.9° | 65.1° |
| C3 | C1 | N9 | HN9 | 162.6° | 58.1° |
| N6 | C5 | C8 | N2 | 170.4° | 180.0° |
| N6 | C5 | C8 | C11 | 169.6° | 180.0° |
| N6 | C5 | N2 | N7 | 164.7° | 180.0° |
| N6 | C5 | N2 | C1 | 1.9° | 0.2° |
| N6 | C5 | C8 | H8 | 10.4° | 0.0° |
| C5 | C8 | C11 | H8 | 180.0° | 180.0° |
| C5 | C8 | C11 | N7 | 4.3° | 0.0° |
| C8 | C5 | N2 | N7 | 6.9° | 0.0° |
| C8 | C5 | N2 | C1 | 173.5° | 179.8° |
| C5 | C8 | C11 | H11 | 175.7° | 179.9° |
| N2 | C5 | C8 | C11 | 0.8° | 0.0° |
| C5 | N2 | N7 | C11 | 10.1° | 0.0° |
| C5 | N2 | N7 | C1 | 165.6° | 179.7° |
| C5 | N2 | C1 | N9 | 166.0° | 179.8° |
| N2 | C5 | C8 | H8 | 179.2° | 180.0° |
| C8 | C11 | N7 | H11 | 180.0° | 180.0° |
| C8 | C11 | N7 | N2 | 8.9° | 0.0° |
| C11 | N7 | N2 | C1 | 175.8° | 179.7° |
| N7 | C11 | C8 | H8 | 175.7° | 180.0° |
| N7 | N2 | C1 | N9 | 1.7° | 0.1° |
| N2 | N7 | C11 | H11 | 171.1° | 179.9° |
| N2 | C1 | N9 | C13 | 143.2° | 58.0° |
| N2 | C1 | N9 | HN9 | 36.7° | 121.9° |
| C1 | N9 | C13 | HN9 | 180.0° | 179.9° |
| C1 | N9 | C13 | C17 | 160.7° | 172.9° |
| C1 | N9 | C13 | C18 | 16.5° | 7.4° |
| N9 | C13 | C17 | C18 | 177.0° | 179.7° |
| N9 | C13 | C17 | C20 | 179.6° | 180.0° |
| N9 | C13 | C18 | C19 | 178.5° | 180.0° |
| N9 | C13 | C17 | H17 | 0.5° | 0.0° |
| N9 | C13 | C18 | H18 | 1.5° | 0.0° |
| C13 | C17 | C20 | H17 | 180.0° | 180.0° |
| C13 | C17 | C20 | C16 | 1.0° | 0.0° |
| C17 | C13 | C18 | C19 | 4.4° | 0.3° |
| C17 | C13 | N9 | HN9 | 19.4° | 7.0° |
| C13 | C17 | C20 | H20 | 179.0° | 180.0° |
| C17 | C13 | C18 | H18 | 175.6° | 179.7° |
| C18 | C13 | C17 | C20 | 2.5° | 0.3° |
| C13 | C18 | C19 | H18 | 180.0° | 179.9° |
| C13 | C18 | C19 | C16 | 2.6° | 0.1° |
| C18 | C13 | N9 | HN9 | 163.5° | 172.7° |
| C18 | C13 | C17 | H17 | 177.5° | 179.7° |
| C13 | C18 | C19 | H19 | 177.5° | 180.0° |
| C17 | C20 | C16 | H20 | 180.0° | 180.0° |
| C17 | C20 | C16 | C19 | 2.8° | 0.2° |
| C17 | C20 | C16 | O21 | 173.6° | 180.0° |
| C20 | C16 | C19 | C18 | 1.0° | 0.2° |
| C20 | C16 | C19 | O21 | 176.5° | 179.8° |
| C20 | C16 | O21 | C24 | 66.4° | 180.0° |
| C16 | C20 | C17 | H17 | 179.0° | 180.0° |
| C20 | C16 | C19 | H19 | 179.0° | 179.7° |
| C18 | C19 | C16 | H19 | 180.0° | 180.0° |
| C18 | C19 | C16 | O21 | 175.5° | 180.0° |
| C19 | C16 | O21 | C24 | 117.1° | 0.2° |
| C19 | C16 | C20 | H20 | 177.2° | 179.7° |
| C16 | C19 | C18 | H18 | 177.4° | 180.0° |
| C16 | O21 | C24 | C27 | 153.3° | 180.0° |
| O21 | C16 | C20 | H20 | 6.4° | 0.0° |
| O21 | C16 | C19 | H19 | 4.6° | 0.0° |
| C16 | O21 | C24 | H24 | 33.3° | 60.0° |
| C16 | O21 | C24 | H24A | 85.0° | 60.0° |
| O21 | C24 | C27 | H24 | 120.0° | 120.0° |
| O21 | C24 | C27 | H24A | 121.7° | 120.0° |
| O21 | C24 | H24 | H24A | 121.7° | 120.0° |
| O21 | C24 | C27 | H27 | 37.2° | 60.0° |
| O21 | C24 | C27 | H27A | 157.2° | 60.0° |
| O21 | C24 | C27 | H27B | 82.7° | 180.0° |
| C27 | C24 | H24 | H24A | 121.8° | 120.0° |
| C24 | C27 | H27 | H27A | 120.0° | 119.9° |
| C24 | C27 | H27 | H27B | 120.0° | 120.0° |
| C24 | C27 | H27A | H27B | 120.0° | 120.0° |
| H25 | C25 | C26 | H26 | 175.2° | 177.8° |
| H25 | C25 | C26 | H26A | 54.7° | 57.6° |
| H25 | C25 | C15 | H15 | 174.6° | 177.8° |
| H25A | C25 | C26 | H26 | 55.2° | 57.6° |
| H25A | C25 | C26 | H26A | 65.3° | 62.5° |
| H25A | C25 | C15 | H15 | 54.6° | 57.6° |
| H26 | C26 | C23 | H23 | 56.5° | 59.2° |
| H26 | C26 | C23 | H23A | 177.2° | 179.2° |
| H26A | C26 | C23 | H23 | 64.0° | 60.9° |
| H26A | C26 | C23 | H23A | 56.8° | 59.0° |
| H23 | C23 | N12 | HN12 | 58.9° | 57.6° |
| H23A | C23 | N12 | HN12 | 179.7° | 177.7° |
| HN12 | N12 | C22 | H22 | 61.2° | 57.6° |
| HN12 | N12 | C22 | H22A | 178.1° | 177.7° |
| H22 | C22 | C15 | H15 | 59.2° | 59.3° |
| H22A | C22 | C15 | H15 | 179.8° | 179.2° |
| H15 | C15 | N10 | HN10 | 146.4° | 145.1° |
| H14 | C14 | H14A | H14B | 120.0° | 120.0° |
| H8 | C8 | C11 | H11 | 4.3° | 0.0° |
| H17 | C17 | C20 | H20 | 1.0° | 0.0° |
| H18 | C18 | C19 | H19 | 2.5° | 0.0° |
| H24 | C24 | C27 | H27 | 82.7° | 180.0° |
| H24 | C24 | C27 | H27A | 37.3° | 60.0° |
| H24 | C24 | C27 | H27B | 157.3° | 60.0° |
| H24A | C24 | C27 | H27 | 158.9° | 60.0° |
| H24A | C24 | C27 | H27A | 81.1° | 180.0° |
| H24A | C24 | C27 | H27B | 38.9° | 60.0° |
| H27 | C27 | H27A | H27B | 120.0° | 120.0° |
