PY9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | N1 | sing | 1.35Å | 1.42Å | |
| N1 | C11 | sing | 1.47Å | 1.47Å | |
| N1 | C8 | sing | 1.47Å | 1.50Å | |
| C5 | C4 | doub | 1.39Å | 1.42Å | Aromatic |
| O2 | C4 | sing | 1.36Å | 1.36Å | |
| C4 | C3 | sing | 1.39Å | 1.42Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| O1 | C6 | sing | 1.36Å | 1.36Å | |
| C6 | C1 | doub | 1.40Å | 1.42Å | Aromatic |
| O3 | C7 | doub | 1.22Å | 1.23Å | |
| C1 | C7 | sing | 1.47Å | 1.49Å | |
| C8 | C12 | sing | 1.51Å | 1.56Å | |
| C8 | C9 | sing | 1.54Å | 1.54Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | C10 | sing | 1.55Å | 1.52Å | |
| C10 | C9 | sing | 1.55Å | 1.53Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C13 | C12 | doub | 1.38Å | 1.44Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.42Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.42Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | C17 | sing | 1.38Å | 1.46Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.43Å | Aromatic |
| C17 | C18 | sing | 1.51Å | 1.52Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C1 | C2 | sing | 1.40Å | 1.43Å | Aromatic |
| C3 | C2 | doub | 1.37Å | 1.42Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | N1 | C11 | 119.4° | 125.7° |
| C7 | N1 | C8 | 129.9° | 125.6° |
| N1 | C7 | O3 | 124.4° | 120.0° |
| N1 | C7 | C1 | 119.3° | 120.0° |
| C11 | N1 | C8 | 110.6° | 108.7° |
| N1 | C11 | C10 | 106.5° | 104.9° |
| N1 | C11 | H11 | 110.5° | 110.4° |
| N1 | C11 | H11A | 111.1° | 110.4° |
| N1 | C8 | C12 | 116.8° | 109.9° |
| N1 | C8 | C9 | 102.6° | 107.3° |
| N1 | C8 | H8 | 110.6° | 109.9° |
| C5 | C4 | O2 | 120.9° | 119.8° |
| C5 | C4 | C3 | 120.9° | 120.2° |
| C4 | C5 | C6 | 119.4° | 120.0° |
| C4 | C5 | H5 | 120.3° | 120.0° |
| O2 | C4 | C3 | 118.1° | 119.9° |
| C4 | O2 | HO2 | 109.5° | 114.0° |
| C4 | C3 | C2 | 119.5° | 120.3° |
| C4 | C3 | H3 | 120.3° | 119.8° |
| C6 | C5 | H5 | 120.3° | 120.0° |
| C5 | C6 | O1 | 117.1° | 120.2° |
| C5 | C6 | C1 | 120.4° | 119.7° |
| O1 | C6 | C1 | 122.5° | 120.1° |
| C6 | O1 | HO1 | 109.5° | 114.0° |
| C6 | C1 | C7 | 119.9° | 120.1° |
| C6 | C1 | C2 | 119.5° | 119.7° |
| O3 | C7 | C1 | 116.3° | 120.0° |
| C7 | C1 | C2 | 120.7° | 120.1° |
| C12 | C8 | C9 | 112.9° | 109.9° |
| C12 | C8 | H8 | 99.8° | 109.8° |
| C8 | C12 | C13 | 121.2° | 120.0° |
| C8 | C12 | C17 | 121.2° | 120.0° |
| C9 | C8 | H8 | 114.7° | 110.0° |
| C8 | C9 | C10 | 104.9° | 102.9° |
| C8 | C9 | H9 | 111.0° | 110.7° |
| C8 | C9 | H9A | 112.0° | 110.8° |
| C11 | C10 | C9 | 104.1° | 101.5° |
| C11 | C10 | H10 | 111.3° | 110.9° |
| C11 | C10 | H10A | 112.5° | 111.0° |
| C10 | C11 | H11 | 110.5° | 110.3° |
| C10 | C11 | H11A | 111.1° | 110.4° |
| C9 | C10 | H10 | 111.3° | 111.0° |
| C9 | C10 | H10A | 112.4° | 111.0° |
| C10 | C9 | H9 | 111.0° | 110.7° |
| C10 | C9 | H9A | 112.0° | 110.7° |
| H10 | C10 | H10A | 105.4° | 110.9° |
| C12 | C13 | C14 | 121.6° | 120.0° |
| C12 | C13 | H13 | 119.2° | 120.0° |
| C13 | C12 | C17 | 117.6° | 120.0° |
| C14 | C13 | H13 | 119.2° | 120.0° |
| C13 | C14 | C15 | 120.1° | 120.0° |
| C13 | C14 | H14 | 119.9° | 120.0° |
| C14 | C15 | C16 | 120.1° | 120.0° |
| C14 | C15 | H15 | 119.9° | 120.0° |
| C15 | C14 | H14 | 120.0° | 120.0° |
| C16 | C15 | H15 | 120.0° | 120.0° |
| C15 | C16 | C17 | 121.2° | 120.0° |
| C15 | C16 | H16 | 119.4° | 120.0° |
| C12 | C17 | C16 | 119.4° | 120.0° |
| C12 | C17 | C18 | 123.1° | 120.0° |
| C16 | C17 | C18 | 117.5° | 120.0° |
| C17 | C16 | H16 | 119.4° | 120.0° |
| C17 | C18 | H18 | 109.5° | 109.5° |
| C17 | C18 | H18A | 109.5° | 109.4° |
| C17 | C18 | H18B | 109.4° | 109.4° |
| C1 | C2 | C3 | 120.4° | 119.9° |
| C1 | C2 | H2 | 119.8° | 120.0° |
| C3 | C2 | H2 | 119.8° | 120.0° |
| C2 | C3 | H3 | 120.3° | 119.9° |
| H9 | C9 | H9A | 106.0° | 110.8° |
| H11 | C11 | H11A | 107.2° | 110.4° |
| H18 | C18 | H18A | 109.5° | 109.5° |
| H18 | C18 | H18B | 109.4° | 109.5° |
| H18A | C18 | H18B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | N1 | C11 | C8 | 179.5° | 179.8° |
| N1 | C7 | C1 | C6 | 103.8° | 144.1° |
| N1 | C7 | O3 | C1 | 179.2° | 179.9° |
| C7 | N1 | C8 | C12 | 76.2° | 61.4° |
| C7 | N1 | C8 | C9 | 159.9° | 179.2° |
| C7 | N1 | C8 | H8 | 37.0° | 59.6° |
| C7 | N1 | C11 | C10 | 179.9° | 156.1° |
| N1 | C7 | C1 | C2 | 75.9° | 35.9° |
| C7 | N1 | C11 | H11 | 60.1° | 85.1° |
| C7 | N1 | C11 | H11A | 58.8° | 37.2° |
| C11 | N1 | C7 | O3 | 0.1° | 176.0° |
| C11 | N1 | C7 | C1 | 179.4° | 4.0° |
| C11 | N1 | C8 | C12 | 104.4° | 118.4° |
| C11 | N1 | C8 | C9 | 19.6° | 1.0° |
| C11 | N1 | C8 | H8 | 142.4° | 120.7° |
| N1 | C11 | C10 | H11 | 120.0° | 118.9° |
| N1 | C11 | C10 | H11A | 121.1° | 118.9° |
| N1 | C11 | C10 | C9 | 20.5° | 37.0° |
| N1 | C11 | C10 | H10 | 99.5° | 81.1° |
| N1 | C11 | C10 | H10A | 142.5° | 155.1° |
| N1 | C11 | H11 | H11A | 121.2° | 122.3° |
| C8 | N1 | C7 | O3 | 179.3° | 3.8° |
| C8 | N1 | C7 | C1 | 0.1° | 176.3° |
| N1 | C8 | C12 | C9 | 118.6° | 117.8° |
| N1 | C8 | C12 | H8 | 119.2° | 121.0° |
| N1 | C8 | C9 | H8 | 120.0° | 119.5° |
| C8 | N1 | C11 | C10 | 0.4° | 24.1° |
| N1 | C8 | C9 | C10 | 31.9° | 22.2° |
| N1 | C8 | C12 | C13 | 27.5° | 25.0° |
| N1 | C8 | C12 | C17 | 152.2° | 155.0° |
| N1 | C8 | C9 | H9 | 88.1° | 140.5° |
| N1 | C8 | C9 | H9A | 153.6° | 96.2° |
| C8 | N1 | C11 | H11 | 120.4° | 94.7° |
| C8 | N1 | C11 | H11A | 120.7° | 143.0° |
| C5 | C4 | O2 | C3 | 179.7° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | O1 | 179.9° | 180.0° |
| C4 | C5 | C6 | C1 | 0.0° | 0.1° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C5 | C4 | C3 | H3 | 179.8° | 180.0° |
| C5 | C4 | O2 | HO2 | 105.5° | 89.7° |
| O2 | C4 | C5 | C6 | 179.5° | 179.7° |
| O2 | C4 | C5 | H5 | 0.5° | 0.3° |
| O2 | C4 | C3 | C2 | 179.5° | 179.7° |
| O2 | C4 | C3 | H3 | 0.5° | 0.3° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| C4 | C3 | C2 | C1 | 0.2° | 0.0° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | H2 | 179.9° | 180.0° |
| C3 | C4 | O2 | HO2 | 74.2° | 90.0° |
| C5 | C6 | O1 | C1 | 179.9° | 179.9° |
| C5 | C6 | C1 | C7 | 179.3° | 180.0° |
| C5 | C6 | C1 | C2 | 0.3° | 0.0° |
| C5 | C6 | O1 | HO1 | 83.0° | 90.0° |
| H5 | C5 | C6 | O1 | 0.1° | 0.1° |
| H5 | C5 | C6 | C1 | 180.0° | 180.0° |
| O1 | C6 | C1 | C7 | 0.6° | 0.0° |
| O1 | C6 | C1 | C2 | 179.8° | 180.0° |
| C6 | C1 | C7 | O3 | 75.5° | 36.0° |
| C6 | C1 | C7 | C2 | 179.6° | 180.0° |
| C6 | C1 | C2 | C3 | 0.4° | 0.0° |
| C6 | C1 | C2 | H2 | 179.6° | 179.9° |
| C1 | C6 | O1 | HO1 | 97.1° | 90.1° |
| O3 | C7 | C1 | C2 | 104.9° | 144.0° |
| C7 | C1 | C2 | C3 | 179.2° | 180.0° |
| C7 | C1 | C2 | H2 | 0.7° | 0.1° |
| C12 | C8 | C9 | H8 | 113.5° | 121.0° |
| C12 | C8 | C9 | C10 | 94.7° | 141.6° |
| C8 | C12 | C13 | C17 | 179.7° | 180.0° |
| C8 | C12 | C13 | C14 | 179.7° | 180.0° |
| C8 | C12 | C13 | H13 | 0.3° | 0.3° |
| C8 | C12 | C17 | C16 | 179.8° | 180.0° |
| C8 | C12 | C17 | C18 | 0.2° | 0.0° |
| C12 | C8 | C9 | H9 | 145.3° | 100.1° |
| C12 | C8 | C9 | H9A | 27.0° | 23.3° |
| C8 | C9 | C10 | C11 | 32.6° | 35.5° |
| C8 | C9 | C10 | H9 | 120.0° | 118.3° |
| C8 | C9 | C10 | H9A | 121.7° | 118.4° |
| C8 | C9 | C10 | H10 | 87.4° | 82.5° |
| C8 | C9 | C10 | H10A | 154.6° | 153.6° |
| C9 | C8 | C12 | C13 | 91.1° | 92.8° |
| C9 | C8 | C12 | C17 | 89.3° | 87.1° |
| C8 | C9 | H9 | H9A | 121.9° | 123.3° |
| H8 | C8 | C9 | C10 | 151.9° | 97.3° |
| H8 | C8 | C12 | C13 | 146.6° | 146.0° |
| H8 | C8 | C12 | C17 | 33.0° | 34.0° |
| H8 | C8 | C9 | H9 | 31.8° | 21.0° |
| H8 | C8 | C9 | H9A | 86.5° | 144.3° |
| C11 | C10 | C9 | H10 | 120.0° | 118.0° |
| C11 | C10 | C9 | H10A | 122.0° | 118.1° |
| C11 | C10 | H10 | H10A | 122.2° | 123.9° |
| C11 | C10 | C9 | H9 | 87.4° | 153.8° |
| C11 | C10 | C9 | H9A | 154.3° | 82.9° |
| C10 | C11 | H11 | H11A | 121.2° | 122.2° |
| C9 | C10 | H10 | H10A | 122.2° | 124.0° |
| C10 | C9 | H9 | H9A | 121.8° | 123.2° |
| C9 | C10 | C11 | H11 | 140.5° | 81.9° |
| C9 | C10 | C11 | H11A | 100.6° | 155.9° |
| H10 | C10 | C9 | H9 | 152.6° | 35.8° |
| H10 | C10 | C9 | H9A | 34.3° | 159.1° |
| H10 | C10 | C11 | H11 | 20.5° | 160.1° |
| H10 | C10 | C11 | H11A | 139.4° | 37.8° |
| H10A | C10 | C9 | H9 | 34.6° | 88.1° |
| H10A | C10 | C9 | H9A | 83.7° | 35.1° |
| H10A | C10 | C11 | H11 | 97.5° | 36.2° |
| H10A | C10 | C11 | H11A | 21.3° | 86.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 0.0° | 0.0° |
| C13 | C12 | C17 | C16 | 0.1° | 0.0° |
| C13 | C12 | C17 | C18 | 179.9° | 180.0° |
| C12 | C13 | C14 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C13 | C14 | C15 | H15 | 179.9° | 179.9° |
| C14 | C13 | C12 | C17 | 0.1° | 0.0° |
| H13 | C13 | C14 | C15 | 179.9° | 179.7° |
| H13 | C13 | C12 | C17 | 179.9° | 179.7° |
| H13 | C13 | C14 | H14 | 0.0° | 0.3° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.0° | 0.1° |
| C14 | C15 | C16 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C12 | 0.1° | 0.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 179.9° | 179.9° |
| C16 | C15 | C14 | H14 | 179.9° | 179.9° |
| H15 | C15 | C16 | C17 | 180.0° | 180.0° |
| H15 | C15 | C14 | H14 | 0.1° | 0.0° |
| H15 | C15 | C16 | H16 | 0.0° | 0.2° |
| C12 | C17 | C16 | C18 | 180.0° | 180.0° |
| C12 | C17 | C16 | H16 | 179.9° | 179.9° |
| C12 | C17 | C18 | H18 | 110.1° | 90.0° |
| C12 | C17 | C18 | H18A | 10.0° | 30.0° |
| C12 | C17 | C18 | H18B | 130.0° | 150.0° |
| C16 | C17 | C18 | H18 | 69.9° | 90.0° |
| C16 | C17 | C18 | H18A | 170.0° | 150.0° |
| C16 | C17 | C18 | H18B | 50.0° | 30.0° |
| C18 | C17 | C16 | H16 | 0.1° | 0.1° |
| C17 | C18 | H18 | H18A | 120.0° | 120.0° |
| C17 | C18 | H18 | H18B | 120.0° | 120.0° |
| C17 | C18 | H18A | H18B | 120.0° | 119.9° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| H2 | C2 | C3 | H3 | 0.1° | 0.0° |
| H18 | C18 | H18A | H18B | 120.0° | 120.1° |
