PU1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C13 | sing | 1.74Å | 1.77Å | |
| C13 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.42Å | Aromatic |
| C15 | O3 | sing | 1.36Å | 1.39Å | |
| C15 | C17 | sing | 1.39Å | 1.36Å | Aromatic |
| O3 | C20 | sing | 1.43Å | 1.39Å | |
| C20 | H201 | sing | 1.09Å | 1.12Å | |
| C20 | H202 | sing | 1.09Å | 1.12Å | |
| C20 | H203 | sing | 1.09Å | 1.12Å | |
| C17 | O2 | sing | 1.36Å | 1.40Å | |
| C17 | C16 | doub | 1.39Å | 1.33Å | Aromatic |
| O2 | C19 | sing | 1.43Å | 1.42Å | |
| C19 | H191 | sing | 1.09Å | 1.11Å | |
| C19 | H192 | sing | 1.09Å | 1.12Å | |
| C19 | H193 | sing | 1.09Å | 1.11Å | |
| C16 | O1 | sing | 1.36Å | 1.41Å | |
| C16 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| O1 | C18 | sing | 1.43Å | 1.44Å | |
| C18 | H181 | sing | 1.09Å | 1.11Å | |
| C18 | H182 | sing | 1.09Å | 1.11Å | |
| C18 | H183 | sing | 1.09Å | 1.11Å | |
| C14 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C12 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | C5 | sing | 1.51Å | 1.50Å | |
| C6 | H6C1 | sing | 1.09Å | 1.12Å | |
| C6 | H6C2 | sing | 1.09Å | 1.12Å | |
| C5 | N3 | doub | 1.30Å | 1.30Å | Aromatic |
| C5 | N4 | sing | 1.36Å | 1.46Å | Aromatic |
| N3 | C2 | sing | 1.36Å | 1.45Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.35Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.35Å | Aromatic |
| C3 | N5 | sing | 1.38Å | 1.45Å | |
| C3 | N2 | sing | 1.33Å | 1.33Å | Aromatic |
| N5 | H5N1 | sing | 0.97Å | 1.02Å | |
| N5 | H5N2 | sing | 0.97Å | 1.02Å | |
| C1 | N1 | doub | 1.33Å | 1.30Å | Aromatic |
| C1 | N4 | sing | 1.37Å | 1.42Å | Aromatic |
| N1 | C4 | sing | 1.32Å | 1.32Å | Aromatic |
| C4 | N2 | doub | 1.32Å | 1.29Å | Aromatic |
| C4 | F | sing | 1.35Å | 1.35Å | |
| N4 | C7 | sing | 1.46Å | 1.47Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C7 | H7C1 | sing | 1.09Å | 1.11Å | |
| C7 | H7C2 | sing | 1.09Å | 1.11Å | |
| C8 | C9 | sing | 1.53Å | 1.50Å | |
| C8 | H8C1 | sing | 1.09Å | 1.12Å | |
| C8 | H8C2 | sing | 1.09Å | 1.11Å | |
| C9 | C10 | sing | 1.47Å | 1.54Å | |
| C9 | H9C1 | sing | 1.09Å | 1.11Å | |
| C9 | H9C2 | sing | 1.09Å | 1.11Å | |
| C10 | C11 | trip | 1.17Å | 1.18Å | |
| C11 | H11 | sing | 1.05Å | 1.09Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C13 | C15 | 121.0° | 120.0° |
| CL | C13 | C12 | 124.3° | 120.0° |
| C15 | C13 | C12 | 114.7° | 120.1° |
| C13 | C15 | O3 | 128.3° | 120.0° |
| C13 | C15 | C17 | 123.1° | 119.9° |
| C13 | C12 | C14 | 121.1° | 120.2° |
| C13 | C12 | C6 | 122.9° | 119.9° |
| O3 | C15 | C17 | 108.7° | 120.0° |
| C15 | O3 | C20 | 125.7° | 106.8° |
| C15 | C17 | O2 | 116.9° | 120.1° |
| C15 | C17 | C16 | 122.8° | 119.8° |
| O3 | C20 | H201 | 125.7° | 109.4° |
| O3 | C20 | H202 | 106.5° | 109.4° |
| O3 | C20 | H203 | 106.5° | 109.4° |
| H201 | C20 | H202 | 106.5° | 109.5° |
| H201 | C20 | H203 | 106.5° | 109.5° |
| H202 | C20 | H203 | 103.1° | 109.5° |
| O2 | C17 | C16 | 120.3° | 120.1° |
| C17 | O2 | C19 | 118.8° | 106.8° |
| C17 | C16 | O1 | 115.9° | 120.1° |
| C17 | C16 | C14 | 118.1° | 119.9° |
| O2 | C19 | H191 | 118.8° | 109.5° |
| O2 | C19 | H192 | 108.9° | 109.5° |
| O2 | C19 | H193 | 108.9° | 109.5° |
| H191 | C19 | H192 | 108.8° | 109.5° |
| H191 | C19 | H193 | 108.8° | 109.5° |
| H192 | C19 | H193 | 101.2° | 109.4° |
| O1 | C16 | C14 | 125.9° | 120.0° |
| C16 | O1 | C18 | 115.5° | 106.9° |
| C16 | C14 | C12 | 120.3° | 120.1° |
| C16 | C14 | H14 | 119.9° | 119.9° |
| O1 | C18 | H181 | 115.5° | 109.6° |
| O1 | C18 | H182 | 110.0° | 109.4° |
| O1 | C18 | H183 | 110.0° | 109.5° |
| H181 | C18 | H182 | 110.0° | 109.5° |
| H181 | C18 | H183 | 110.0° | 109.5° |
| H182 | C18 | H183 | 100.2° | 109.4° |
| C12 | C14 | H14 | 119.8° | 120.0° |
| C14 | C12 | C6 | 116.1° | 119.9° |
| C12 | C6 | C5 | 114.9° | 109.5° |
| C12 | C6 | H6C1 | 110.2° | 109.5° |
| C12 | C6 | H6C2 | 110.2° | 109.5° |
| C5 | C6 | H6C1 | 110.2° | 109.5° |
| C5 | C6 | H6C2 | 110.2° | 109.5° |
| C6 | C5 | N3 | 126.1° | 125.0° |
| C6 | C5 | N4 | 121.2° | 125.0° |
| H6C1 | C6 | H6C2 | 100.0° | 109.4° |
| N3 | C5 | N4 | 112.6° | 109.9° |
| C5 | N3 | C2 | 104.7° | 109.4° |
| C5 | N4 | C1 | 103.9° | 107.5° |
| C5 | N4 | C7 | 128.8° | 126.2° |
| N3 | C2 | C3 | 131.2° | 134.6° |
| N3 | C2 | C1 | 111.2° | 107.1° |
| C3 | C2 | C1 | 117.6° | 118.3° |
| C2 | C3 | N5 | 126.0° | 120.8° |
| C2 | C3 | N2 | 115.8° | 118.5° |
| C2 | C1 | N1 | 124.7° | 119.1° |
| C2 | C1 | N4 | 107.4° | 106.0° |
| N5 | C3 | N2 | 118.2° | 120.7° |
| C3 | N5 | H5N1 | 126.0° | 120.0° |
| C3 | N5 | H5N2 | 118.1° | 120.0° |
| C3 | N2 | C4 | 124.9° | 121.2° |
| H5N1 | N5 | H5N2 | 115.8° | 120.0° |
| N1 | C1 | N4 | 127.7° | 134.9° |
| C1 | N1 | C4 | 116.5° | 120.6° |
| C1 | N4 | C7 | 127.0° | 126.3° |
| N1 | C4 | N2 | 120.5° | 122.4° |
| N1 | C4 | F | 121.4° | 118.8° |
| N2 | C4 | F | 118.1° | 118.8° |
| N4 | C7 | C8 | 110.5° | 109.6° |
| N4 | C7 | H7C1 | 111.8° | 109.5° |
| N4 | C7 | H7C2 | 111.8° | 109.4° |
| C8 | C7 | H7C1 | 111.8° | 109.5° |
| C8 | C7 | H7C2 | 111.8° | 109.4° |
| C7 | C8 | C9 | 118.2° | 109.5° |
| C7 | C8 | H8C1 | 109.1° | 109.5° |
| C7 | C8 | H8C2 | 109.1° | 109.4° |
| H7C1 | C7 | H7C2 | 98.6° | 109.4° |
| C9 | C8 | H8C1 | 109.1° | 109.4° |
| C9 | C8 | H8C2 | 109.1° | 109.5° |
| C8 | C9 | C10 | 120.3° | 109.5° |
| C8 | C9 | H9C1 | 108.3° | 109.4° |
| C8 | C9 | H9C2 | 108.3° | 109.5° |
| H8C1 | C8 | H8C2 | 101.0° | 109.5° |
| C10 | C9 | H9C1 | 108.3° | 109.4° |
| C10 | C9 | H9C2 | 108.3° | 109.5° |
| C9 | C10 | C11 | 177.0° | 180.0° |
| H9C1 | C9 | H9C2 | 101.6° | 109.5° |
| C10 | C11 | H11 | 180.0° | 180.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C13 | C15 | C12 | 177.4° | 180.0° |
| CL | C13 | C15 | O3 | 1.3° | 0.0° |
| CL | C13 | C15 | C17 | 178.7° | 179.8° |
| CL | C13 | C12 | C14 | 178.5° | 180.0° |
| CL | C13 | C12 | C6 | 2.1° | 0.0° |
| C13 | C15 | O3 | C17 | 180.0° | 179.8° |
| C13 | C15 | O3 | C20 | 29.8° | 92.8° |
| C13 | C15 | C17 | O2 | 178.3° | 180.0° |
| C13 | C15 | C17 | C16 | 1.0° | 0.4° |
| C15 | C13 | C12 | C14 | 1.2° | 0.1° |
| C15 | C13 | C12 | C6 | 179.4° | 180.0° |
| C12 | C13 | C15 | O3 | 178.7° | 180.0° |
| C12 | C13 | C15 | C17 | 1.3° | 0.2° |
| C13 | C12 | C14 | C16 | 0.8° | 0.1° |
| C13 | C12 | C14 | C6 | 179.5° | 180.0° |
| C13 | C12 | C14 | H14 | 179.2° | 180.0° |
| C13 | C12 | C6 | C5 | 48.3° | 90.0° |
| C13 | C12 | C6 | H6C1 | 173.5° | 30.0° |
| C13 | C12 | C6 | H6C2 | 77.0° | 150.0° |
| C15 | O3 | C20 | H201 | 180.0° | 178.3° |
| C15 | O3 | C20 | H202 | 54.8° | 58.3° |
| C15 | O3 | C20 | H203 | 54.7° | 61.7° |
| O3 | C15 | C17 | O2 | 1.7° | 0.2° |
| O3 | C15 | C17 | C16 | 179.0° | 179.8° |
| C17 | C15 | O3 | C20 | 150.2° | 87.4° |
| C15 | C17 | O2 | C16 | 179.3° | 179.6° |
| C15 | C17 | O2 | C19 | 72.7° | 89.2° |
| C15 | C17 | C16 | O1 | 176.7° | 179.8° |
| C15 | C17 | C16 | C14 | 0.5° | 0.4° |
| O3 | C20 | H201 | H202 | 125.2° | 120.0° |
| O3 | C20 | H201 | H203 | 125.3° | 119.9° |
| O3 | C20 | H202 | H203 | 111.9° | 119.9° |
| H201 | C20 | H202 | H203 | 111.9° | 120.1° |
| C17 | O2 | C19 | H191 | 180.0° | 177.9° |
| C17 | O2 | C19 | H192 | 54.7° | 62.1° |
| C17 | O2 | C19 | H193 | 54.8° | 57.8° |
| O2 | C17 | C16 | O1 | 2.5° | 0.2° |
| O2 | C17 | C16 | C14 | 178.8° | 180.0° |
| C16 | C17 | O2 | C19 | 107.9° | 91.1° |
| C17 | C16 | O1 | C14 | 175.9° | 179.8° |
| C17 | C16 | O1 | C18 | 162.0° | 179.7° |
| C17 | C16 | C14 | C12 | 0.4° | 0.2° |
| C17 | C16 | C14 | H14 | 179.6° | 179.7° |
| O2 | C19 | H191 | H192 | 125.3° | 120.0° |
| O2 | C19 | H191 | H193 | 125.3° | 120.1° |
| O2 | C19 | H192 | H193 | 114.6° | 120.0° |
| H191 | C19 | H192 | H193 | 114.5° | 120.0° |
| C16 | O1 | C18 | H181 | 180.0° | 180.0° |
| C16 | O1 | C18 | H182 | 54.8° | 59.9° |
| C16 | O1 | C18 | H183 | 54.7° | 60.0° |
| O1 | C16 | C14 | C12 | 176.2° | 179.9° |
| O1 | C16 | C14 | H14 | 3.8° | 0.0° |
| C14 | C16 | O1 | C18 | 22.1° | 0.0° |
| C16 | C14 | C12 | H14 | 180.0° | 179.9° |
| C16 | C14 | C12 | C6 | 179.8° | 180.0° |
| O1 | C18 | H181 | H182 | 125.3° | 120.0° |
| O1 | C18 | H181 | H183 | 125.3° | 120.0° |
| O1 | C18 | H182 | H183 | 115.8° | 119.9° |
| H181 | C18 | H182 | H183 | 115.8° | 120.0° |
| C14 | C12 | C6 | C5 | 131.2° | 90.1° |
| C14 | C12 | C6 | H6C1 | 5.9° | 149.9° |
| C14 | C12 | C6 | H6C2 | 103.6° | 30.0° |
| H14 | C14 | C12 | C6 | 0.2° | 0.1° |
| C12 | C6 | C5 | H6C1 | 125.3° | 120.0° |
| C12 | C6 | C5 | H6C2 | 125.2° | 120.0° |
| C12 | C6 | H6C1 | H6C2 | 116.0° | 120.0° |
| C12 | C6 | C5 | N3 | 116.1° | 90.0° |
| C12 | C6 | C5 | N4 | 61.5° | 90.3° |
| C5 | C6 | H6C1 | H6C2 | 116.1° | 120.0° |
| C6 | C5 | N3 | N4 | 177.8° | 179.7° |
| C6 | C5 | N3 | C2 | 178.8° | 180.0° |
| C6 | C5 | N4 | C1 | 178.6° | 179.9° |
| C6 | C5 | N4 | C7 | 4.7° | 0.2° |
| H6C1 | C6 | C5 | N3 | 118.6° | 30.0° |
| H6C1 | C6 | C5 | N4 | 63.8° | 149.7° |
| H6C2 | C6 | C5 | N3 | 9.1° | 150.0° |
| H6C2 | C6 | C5 | N4 | 173.3° | 29.7° |
| C5 | N3 | C2 | C3 | 178.8° | 179.9° |
| C5 | N3 | C2 | C1 | 2.1° | 0.1° |
| N3 | C5 | N4 | C1 | 3.5° | 0.4° |
| N3 | C5 | N4 | C7 | 177.4° | 179.6° |
| N4 | C5 | N3 | C2 | 3.4° | 0.3° |
| C5 | N4 | C1 | C2 | 2.0° | 0.3° |
| C5 | N4 | C1 | N1 | 178.0° | 179.9° |
| C5 | N4 | C1 | C7 | 174.0° | 180.0° |
| C5 | N4 | C7 | C8 | 104.7° | 90.1° |
| C5 | N4 | C7 | H7C1 | 130.0° | 30.0° |
| C5 | N4 | C7 | H7C2 | 20.6° | 149.9° |
| N3 | C2 | C3 | C1 | 176.6° | 179.8° |
| N3 | C2 | C3 | N5 | 3.3° | 0.2° |
| N3 | C2 | C3 | N2 | 177.5° | 179.9° |
| N3 | C2 | C1 | N1 | 176.2° | 180.0° |
| N3 | C2 | C1 | N4 | 0.1° | 0.2° |
| C2 | C3 | N5 | N2 | 179.2° | 179.9° |
| C2 | C3 | N5 | H5N1 | 180.0° | 179.9° |
| C2 | C3 | N5 | H5N2 | 0.8° | 0.1° |
| C3 | C2 | C1 | N1 | 1.0° | 0.1° |
| C3 | C2 | C1 | N4 | 177.1° | 179.7° |
| C2 | C3 | N2 | C4 | 2.7° | 0.0° |
| C1 | C2 | C3 | N5 | 179.9° | 180.0° |
| C1 | C2 | C3 | N2 | 1.0° | 0.1° |
| C2 | C1 | N1 | N4 | 175.4° | 179.7° |
| C2 | C1 | N1 | C4 | 1.4° | 0.0° |
| C2 | C1 | N4 | C7 | 176.0° | 179.6° |
| C3 | N5 | H5N1 | H5N2 | 179.2° | 180.0° |
| N5 | C3 | N2 | C4 | 178.1° | 179.9° |
| N2 | C3 | N5 | H5N1 | 0.9° | 0.0° |
| N2 | C3 | N5 | H5N2 | 180.0° | 180.0° |
| C3 | N2 | C4 | N1 | 2.4° | 0.1° |
| C3 | N2 | C4 | F | 178.2° | 180.0° |
| C1 | N1 | C4 | N2 | 0.3° | 0.0° |
| C1 | N1 | C4 | F | 179.7° | 179.9° |
| N1 | C1 | N4 | C7 | 8.0° | 0.1° |
| N4 | C1 | N1 | C4 | 176.7° | 179.7° |
| C1 | N4 | C7 | C8 | 67.8° | 89.9° |
| C1 | N4 | C7 | H7C1 | 57.5° | 150.0° |
| C1 | N4 | C7 | H7C2 | 166.9° | 30.1° |
| N1 | C4 | N2 | F | 179.4° | 179.9° |
| N4 | C7 | C8 | H7C1 | 125.3° | 120.1° |
| N4 | C7 | C8 | H7C2 | 125.2° | 120.0° |
| N4 | C7 | H7C1 | H7C2 | 117.7° | 119.9° |
| N4 | C7 | C8 | C9 | 84.2° | 179.9° |
| N4 | C7 | C8 | H8C1 | 41.1° | 59.9° |
| N4 | C7 | C8 | H8C2 | 150.5° | 60.0° |
| C8 | C7 | H7C1 | H7C2 | 117.7° | 119.9° |
| C7 | C8 | C9 | H8C1 | 125.3° | 120.0° |
| C7 | C8 | C9 | H8C2 | 125.2° | 120.0° |
| C7 | C8 | H8C1 | H8C2 | 114.8° | 119.9° |
| C7 | C8 | C9 | C10 | 50.9° | 180.0° |
| C7 | C8 | C9 | H9C1 | 74.4° | 60.0° |
| C7 | C8 | C9 | H9C2 | 176.1° | 60.0° |
| H7C1 | C7 | C8 | C9 | 150.5° | 60.0° |
| H7C1 | C7 | C8 | H8C1 | 84.2° | 180.0° |
| H7C1 | C7 | C8 | H8C2 | 25.3° | 60.1° |
| H7C2 | C7 | C8 | C9 | 41.0° | 60.0° |
| H7C2 | C7 | C8 | H8C1 | 166.3° | 60.0° |
| H7C2 | C7 | C8 | H8C2 | 84.2° | 180.0° |
| C9 | C8 | H8C1 | H8C2 | 114.8° | 120.0° |
| C8 | C9 | C10 | H9C1 | 125.2° | 120.0° |
| C8 | C9 | C10 | H9C2 | 125.3° | 120.0° |
| C8 | C9 | H9C1 | H9C2 | 114.0° | 120.0° |
| C8 | C9 | C10 | C11 | 86.0° | 133.2° |
| H8C1 | C8 | C9 | C10 | 176.1° | 60.0° |
| H8C1 | C8 | C9 | H9C1 | 50.9° | 180.0° |
| H8C1 | C8 | C9 | H9C2 | 58.6° | 60.0° |
| H8C2 | C8 | C9 | C10 | 74.4° | 60.0° |
| H8C2 | C8 | C9 | H9C1 | 160.4° | 60.0° |
| H8C2 | C8 | C9 | H9C2 | 50.9° | 180.0° |
| C10 | C9 | H9C1 | H9C2 | 114.0° | 120.0° |
| C9 | C10 | C11 | H11 | 8.4° | 141.9° |
| H9C1 | C9 | C10 | C11 | 39.2° | 106.8° |
| H9C2 | C9 | C10 | C11 | 148.7° | 13.2° |
