PU8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | O3 | sing | 1.43Å | 1.41Å | |
| C19 | H191 | sing | 1.09Å | 1.12Å | |
| C19 | H192 | sing | 1.09Å | 1.12Å | |
| C19 | H193 | sing | 1.09Å | 1.12Å | |
| O3 | C5 | sing | 1.36Å | 1.43Å | |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.42Å | Aromatic |
| C6 | CL | sing | 1.74Å | 1.75Å | |
| C4 | O1 | sing | 1.36Å | 1.42Å | |
| C4 | C3 | doub | 1.39Å | 1.37Å | Aromatic |
| O1 | C7 | sing | 1.43Å | 1.44Å | |
| C7 | H7C1 | sing | 1.09Å | 1.12Å | |
| C7 | H7C2 | sing | 1.09Å | 1.11Å | |
| C7 | H7C3 | sing | 1.09Å | 1.11Å | |
| C3 | O2 | sing | 1.36Å | 1.43Å | |
| C3 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| O2 | C8 | sing | 1.43Å | 1.44Å | |
| C8 | H8C1 | sing | 1.09Å | 1.11Å | |
| C8 | H8C2 | sing | 1.09Å | 1.11Å | |
| C8 | H8C3 | sing | 1.09Å | 1.12Å | |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C1 | C9 | sing | 1.51Å | 1.52Å | |
| C9 | C10 | sing | 1.51Å | 1.50Å | |
| C9 | H9C1 | sing | 1.09Å | 1.12Å | |
| C9 | H9C2 | sing | 1.09Å | 1.11Å | |
| C10 | N1 | doub | 1.30Å | 1.33Å | Aromatic |
| C10 | N2 | sing | 1.36Å | 1.33Å | Aromatic |
| N1 | C11 | sing | 1.35Å | 1.32Å | Aromatic |
| C11 | C13 | doub | 1.41Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | N5 | sing | 1.38Å | 1.47Å | |
| C13 | N3 | sing | 1.33Å | 1.33Å | Aromatic |
| N5 | H5N1 | sing | 0.97Å | 1.02Å | |
| N5 | H5N2 | sing | 0.97Å | 1.02Å | |
| C12 | N4 | doub | 1.33Å | 1.35Å | Aromatic |
| C12 | N2 | sing | 1.37Å | 1.33Å | Aromatic |
| N4 | C14 | sing | 1.32Å | 1.35Å | Aromatic |
| C14 | N3 | doub | 1.32Å | 1.35Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| N2 | C15 | sing | 1.47Å | 1.47Å | |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| C15 | H151 | sing | 1.09Å | 1.12Å | |
| C15 | H152 | sing | 1.09Å | 1.12Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C16 | H161 | sing | 1.09Å | 1.11Å | |
| C16 | H162 | sing | 1.09Å | 1.11Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C17 | H171 | sing | 1.09Å | 1.12Å | |
| C17 | H172 | sing | 1.09Å | 1.11Å | |
| C18 | H181 | sing | 1.09Å | 1.12Å | |
| C18 | H182 | sing | 1.09Å | 1.12Å | |
| C18 | H183 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C19 | H191 | 127.8° | 109.5° |
| O3 | C19 | H192 | 105.8° | 109.5° |
| O3 | C19 | H193 | 105.8° | 109.5° |
| C19 | O3 | C5 | 127.8° | 106.8° |
| H191 | C19 | H192 | 105.8° | 109.4° |
| H191 | C19 | H193 | 105.8° | 109.4° |
| H192 | C19 | H193 | 103.6° | 109.5° |
| O3 | C5 | C6 | 125.4° | 120.1° |
| O3 | C5 | C4 | 114.6° | 120.0° |
| C6 | C5 | C4 | 120.0° | 119.9° |
| C5 | C6 | C1 | 118.7° | 120.1° |
| C5 | C6 | CL | 119.3° | 120.0° |
| C5 | C4 | O1 | 117.9° | 120.1° |
| C5 | C4 | C3 | 121.4° | 119.8° |
| C1 | C6 | CL | 122.0° | 119.9° |
| C6 | C1 | C2 | 119.4° | 120.1° |
| C6 | C1 | C9 | 125.2° | 119.9° |
| O1 | C4 | C3 | 120.7° | 120.1° |
| C4 | O1 | C7 | 119.1° | 106.8° |
| C4 | C3 | O2 | 120.2° | 120.0° |
| C4 | C3 | C2 | 118.8° | 119.9° |
| O1 | C7 | H7C1 | 119.1° | 109.5° |
| O1 | C7 | H7C2 | 108.8° | 109.5° |
| O1 | C7 | H7C3 | 108.8° | 109.5° |
| H7C1 | C7 | H7C2 | 108.7° | 109.5° |
| H7C1 | C7 | H7C3 | 108.8° | 109.5° |
| H7C2 | C7 | H7C3 | 101.3° | 109.4° |
| O2 | C3 | C2 | 120.9° | 120.0° |
| C3 | O2 | C8 | 122.3° | 106.8° |
| C3 | C2 | C1 | 121.8° | 120.1° |
| C3 | C2 | H2 | 119.1° | 119.9° |
| O2 | C8 | H8C1 | 122.3° | 109.5° |
| O2 | C8 | H8C2 | 107.6° | 109.5° |
| O2 | C8 | H8C3 | 107.6° | 109.4° |
| H8C1 | C8 | H8C2 | 107.6° | 109.5° |
| H8C1 | C8 | H8C3 | 107.6° | 109.5° |
| H8C2 | C8 | H8C3 | 102.2° | 109.5° |
| C1 | C2 | H2 | 119.1° | 120.0° |
| C2 | C1 | C9 | 115.4° | 119.9° |
| C1 | C9 | C10 | 113.7° | 109.4° |
| C1 | C9 | H9C1 | 110.7° | 109.5° |
| C1 | C9 | H9C2 | 110.7° | 109.5° |
| C10 | C9 | H9C1 | 110.6° | 109.5° |
| C10 | C9 | H9C2 | 110.7° | 109.5° |
| C9 | C10 | N1 | 124.8° | 125.0° |
| C9 | C10 | N2 | 124.5° | 125.0° |
| H9C1 | C9 | H9C2 | 99.6° | 109.4° |
| N1 | C10 | N2 | 110.7° | 109.9° |
| C10 | N1 | C11 | 107.2° | 109.5° |
| C10 | N2 | C12 | 106.8° | 107.5° |
| C10 | N2 | C15 | 125.7° | 126.2° |
| N1 | C11 | C13 | 132.1° | 134.7° |
| N1 | C11 | C12 | 107.8° | 107.2° |
| C13 | C11 | C12 | 120.0° | 118.1° |
| C11 | C13 | N5 | 122.4° | 120.7° |
| C11 | C13 | N3 | 118.1° | 118.5° |
| C11 | C12 | N4 | 120.7° | 119.1° |
| C11 | C12 | N2 | 107.3° | 106.0° |
| N5 | C13 | N3 | 119.4° | 120.8° |
| C13 | N5 | H5N1 | 122.4° | 120.0° |
| C13 | N5 | H5N2 | 119.4° | 120.1° |
| C13 | N3 | C14 | 120.8° | 121.2° |
| H5N1 | N5 | H5N2 | 118.2° | 119.9° |
| N4 | C12 | N2 | 132.0° | 134.9° |
| C12 | N4 | C14 | 117.1° | 120.6° |
| C12 | N2 | C15 | 127.4° | 126.3° |
| N4 | C14 | N3 | 123.3° | 122.5° |
| N4 | C14 | H14 | 118.4° | 118.8° |
| N3 | C14 | H14 | 118.4° | 118.8° |
| N2 | C15 | C16 | 110.0° | 109.5° |
| N2 | C15 | H151 | 112.0° | 109.5° |
| N2 | C15 | H152 | 112.0° | 109.5° |
| C16 | C15 | H151 | 112.0° | 109.4° |
| C16 | C15 | H152 | 112.0° | 109.5° |
| C15 | C16 | C17 | 121.4° | 109.5° |
| C15 | C16 | H161 | 108.0° | 109.5° |
| C15 | C16 | H162 | 107.9° | 109.4° |
| H151 | C15 | H152 | 98.4° | 109.4° |
| C17 | C16 | H161 | 108.0° | 109.5° |
| C17 | C16 | H162 | 108.0° | 109.5° |
| C16 | C17 | C18 | 120.0° | 109.5° |
| C16 | C17 | H171 | 108.4° | 109.4° |
| C16 | C17 | H172 | 108.5° | 109.4° |
| H161 | C16 | H162 | 102.0° | 109.4° |
| C18 | C17 | H171 | 108.5° | 109.5° |
| C18 | C17 | H172 | 108.5° | 109.5° |
| C17 | C18 | H181 | 120.0° | 109.5° |
| C17 | C18 | H182 | 108.5° | 109.5° |
| C17 | C18 | H183 | 108.5° | 109.5° |
| H171 | C17 | H172 | 101.5° | 109.5° |
| H181 | C18 | H182 | 108.4° | 109.5° |
| H181 | C18 | H183 | 108.5° | 109.4° |
| H182 | C18 | H183 | 101.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C19 | H191 | H192 | 125.3° | 120.0° |
| O3 | C19 | H191 | H193 | 125.3° | 120.0° |
| O3 | C19 | H192 | H193 | 111.1° | 120.0° |
| C19 | O3 | C5 | C6 | 60.8° | 92.4° |
| C19 | O3 | C5 | C4 | 122.3° | 87.4° |
| H191 | C19 | H192 | H193 | 111.0° | 119.9° |
| H191 | C19 | O3 | C5 | 180.0° | 176.0° |
| H192 | C19 | O3 | C5 | 54.8° | 56.0° |
| H193 | C19 | O3 | C5 | 54.7° | 64.0° |
| O3 | C5 | C6 | C4 | 176.7° | 179.8° |
| O3 | C5 | C6 | C1 | 176.3° | 179.7° |
| O3 | C5 | C6 | CL | 2.3° | 0.2° |
| O3 | C5 | C4 | O1 | 3.7° | 0.0° |
| O3 | C5 | C4 | C3 | 177.1° | 180.0° |
| C5 | C6 | C1 | CL | 178.5° | 179.5° |
| C6 | C5 | C4 | O1 | 179.3° | 179.7° |
| C6 | C5 | C4 | C3 | 0.1° | 0.2° |
| C5 | C6 | C1 | C2 | 0.7° | 0.5° |
| C5 | C6 | C1 | C9 | 179.6° | 179.8° |
| C4 | C5 | C6 | C1 | 0.4° | 0.5° |
| C4 | C5 | C6 | CL | 179.0° | 180.0° |
| C5 | C4 | O1 | C3 | 179.2° | 180.0° |
| C5 | C4 | O1 | C7 | 71.0° | 90.0° |
| C5 | C4 | C3 | O2 | 177.8° | 179.9° |
| C5 | C4 | C3 | C2 | 0.3° | 0.0° |
| C6 | C1 | C2 | C3 | 0.5° | 0.3° |
| C6 | C1 | C2 | C9 | 179.7° | 179.6° |
| C6 | C1 | C2 | H2 | 179.5° | 179.7° |
| C6 | C1 | C9 | C10 | 53.7° | 78.0° |
| C6 | C1 | C9 | H9C1 | 178.9° | 162.0° |
| C6 | C1 | C9 | H9C2 | 71.6° | 42.0° |
| CL | C6 | C1 | C2 | 179.2° | 180.0° |
| CL | C6 | C1 | C9 | 1.1° | 0.3° |
| C4 | O1 | C7 | H7C1 | 180.0° | 176.3° |
| C4 | O1 | C7 | H7C2 | 54.8° | 56.2° |
| C4 | O1 | C7 | H7C3 | 54.7° | 63.7° |
| O1 | C4 | C3 | O2 | 1.3° | 0.1° |
| O1 | C4 | C3 | C2 | 179.5° | 179.9° |
| C3 | C4 | O1 | C7 | 109.8° | 90.1° |
| C4 | C3 | O2 | C2 | 178.1° | 179.9° |
| C4 | C3 | O2 | C8 | 151.2° | 180.0° |
| C4 | C3 | C2 | C1 | 0.0° | 0.1° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| O1 | C7 | H7C1 | H7C2 | 125.3° | 120.0° |
| O1 | C7 | H7C1 | H7C3 | 125.3° | 120.0° |
| O1 | C7 | H7C2 | H7C3 | 114.5° | 120.0° |
| H7C1 | C7 | H7C2 | H7C3 | 114.5° | 120.0° |
| C3 | O2 | C8 | H8C1 | 180.0° | 179.9° |
| C3 | O2 | C8 | H8C2 | 54.8° | 59.9° |
| C3 | O2 | C8 | H8C3 | 54.7° | 60.1° |
| O2 | C3 | C2 | C1 | 178.1° | 179.9° |
| O2 | C3 | C2 | H2 | 1.9° | 0.1° |
| C2 | C3 | O2 | C8 | 30.7° | 0.1° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | C9 | 179.7° | 180.0° |
| O2 | C8 | H8C1 | H8C2 | 125.2° | 120.0° |
| O2 | C8 | H8C1 | H8C3 | 125.3° | 120.0° |
| O2 | C8 | H8C2 | H8C3 | 113.2° | 120.0° |
| H8C1 | C8 | H8C2 | H8C3 | 113.2° | 120.0° |
| C2 | C1 | C9 | C10 | 126.0° | 102.3° |
| C2 | C1 | C9 | H9C1 | 0.8° | 17.7° |
| C2 | C1 | C9 | H9C2 | 108.7° | 137.6° |
| H2 | C2 | C1 | C9 | 0.2° | 0.1° |
| C1 | C9 | C10 | H9C1 | 125.3° | 120.0° |
| C1 | C9 | C10 | H9C2 | 125.3° | 120.0° |
| C1 | C9 | H9C1 | H9C2 | 116.5° | 120.0° |
| C1 | C9 | C10 | N1 | 118.3° | 84.4° |
| C1 | C9 | C10 | N2 | 59.4° | 95.7° |
| C10 | C9 | H9C1 | H9C2 | 116.5° | 120.0° |
| C9 | C10 | N1 | N2 | 178.0° | 180.0° |
| C9 | C10 | N1 | C11 | 179.9° | 180.0° |
| C9 | C10 | N2 | C12 | 178.8° | 179.7° |
| C9 | C10 | N2 | C15 | 1.5° | 0.0° |
| H9C1 | C9 | C10 | N1 | 116.4° | 155.6° |
| H9C1 | C9 | C10 | N2 | 65.8° | 24.4° |
| H9C2 | C9 | C10 | N1 | 7.0° | 35.7° |
| H9C2 | C9 | C10 | N2 | 175.3° | 144.3° |
| C10 | N1 | C11 | C13 | 179.8° | 180.0° |
| C10 | N1 | C11 | C12 | 2.2° | 0.2° |
| N1 | C10 | N2 | C12 | 0.8° | 0.2° |
| N1 | C10 | N2 | C15 | 179.5° | 180.0° |
| N2 | C10 | N1 | C11 | 1.9° | 0.0° |
| C10 | N2 | C12 | C11 | 0.6° | 0.4° |
| C10 | N2 | C12 | N4 | 179.2° | 179.5° |
| C10 | N2 | C12 | C15 | 179.7° | 179.8° |
| C10 | N2 | C15 | C16 | 111.6° | 95.6° |
| C10 | N2 | C15 | H151 | 123.2° | 144.4° |
| C10 | N2 | C15 | H152 | 13.7° | 24.4° |
| N1 | C11 | C13 | C12 | 177.3° | 179.7° |
| N1 | C11 | C13 | N5 | 2.4° | 0.0° |
| N1 | C11 | C13 | N3 | 176.7° | 180.0° |
| N1 | C11 | C12 | N4 | 178.1° | 179.7° |
| N1 | C11 | C12 | N2 | 1.8° | 0.4° |
| C11 | C13 | N5 | N3 | 179.1° | 180.0° |
| C11 | C13 | N5 | H5N1 | 180.0° | 180.0° |
| C11 | C13 | N5 | H5N2 | 0.9° | 0.0° |
| C13 | C11 | C12 | N4 | 0.2° | 0.5° |
| C13 | C11 | C12 | N2 | 179.7° | 179.8° |
| C11 | C13 | N3 | C14 | 1.0° | 0.0° |
| C12 | C11 | C13 | N5 | 179.7° | 179.7° |
| C12 | C11 | C13 | N3 | 0.6° | 0.3° |
| C11 | C12 | N4 | N2 | 179.8° | 179.1° |
| C11 | C12 | N4 | C14 | 0.5° | 0.5° |
| C11 | C12 | N2 | C15 | 179.1° | 179.9° |
| C13 | N5 | H5N1 | H5N2 | 179.1° | 180.0° |
| N5 | C13 | N3 | C14 | 179.8° | 179.9° |
| N3 | C13 | N5 | H5N1 | 0.9° | 0.1° |
| N3 | C13 | N5 | H5N2 | 180.0° | 179.9° |
| C13 | N3 | C14 | N4 | 0.7° | 0.0° |
| C13 | N3 | C14 | H14 | 179.3° | 179.9° |
| C12 | N4 | C14 | N3 | 0.2° | 0.2° |
| C12 | N4 | C14 | H14 | 179.9° | 179.8° |
| N4 | C12 | N2 | C15 | 1.1° | 0.7° |
| N2 | C12 | N4 | C14 | 179.3° | 179.6° |
| C12 | N2 | C15 | C16 | 68.1° | 84.6° |
| C12 | N2 | C15 | H151 | 57.2° | 35.4° |
| C12 | N2 | C15 | H152 | 166.6° | 155.3° |
| N4 | C14 | N3 | H14 | 180.0° | 180.0° |
| N2 | C15 | C16 | H151 | 125.3° | 120.0° |
| N2 | C15 | C16 | H152 | 125.2° | 120.0° |
| N2 | C15 | H151 | H152 | 117.9° | 120.0° |
| N2 | C15 | C16 | C17 | 103.3° | 180.0° |
| N2 | C15 | C16 | H161 | 21.9° | 60.0° |
| N2 | C15 | C16 | H162 | 131.4° | 60.0° |
| C16 | C15 | H151 | H152 | 117.9° | 120.0° |
| C15 | C16 | C17 | H161 | 125.3° | 120.0° |
| C15 | C16 | C17 | H162 | 125.2° | 120.0° |
| C15 | C16 | H161 | H162 | 113.5° | 120.0° |
| C15 | C16 | C17 | C18 | 7.5° | 180.0° |
| C15 | C16 | C17 | H171 | 117.7° | 60.0° |
| C15 | C16 | C17 | H172 | 132.8° | 60.1° |
| H151 | C15 | C16 | C17 | 131.4° | 60.0° |
| H151 | C15 | C16 | H161 | 103.4° | 60.0° |
| H151 | C15 | C16 | H162 | 6.1° | 180.0° |
| H152 | C15 | C16 | C17 | 21.9° | 59.9° |
| H152 | C15 | C16 | H161 | 147.2° | NaN° |
| H152 | C15 | C16 | H162 | 103.4° | 60.0° |
| C17 | C16 | H161 | H162 | 113.6° | 120.0° |
| C16 | C17 | C18 | H171 | 125.3° | 120.0° |
| C16 | C17 | C18 | H172 | 125.3° | 119.9° |
| C16 | C17 | H171 | H172 | 114.1° | 119.9° |
| C16 | C17 | C18 | H181 | 180.0° | 179.9° |
| C16 | C17 | C18 | H182 | 54.7° | 60.0° |
| C16 | C17 | C18 | H183 | 54.7° | 60.0° |
| H161 | C16 | C17 | C18 | 132.8° | 60.0° |
| H161 | C16 | C17 | H171 | 7.5° | 180.0° |
| H161 | C16 | C17 | H172 | 101.9° | 60.0° |
| H162 | C16 | C17 | C18 | 117.7° | 60.0° |
| H162 | C16 | C17 | H171 | 117.0° | 60.0° |
| H162 | C16 | C17 | H172 | 7.6° | 180.0° |
| C18 | C17 | H171 | H172 | 114.1° | 120.1° |
| C17 | C18 | H181 | H182 | 125.3° | 120.0° |
| C17 | C18 | H181 | H183 | 125.3° | 120.0° |
| C17 | C18 | H182 | H183 | 114.1° | 120.1° |
| H171 | C17 | C18 | H181 | 54.7° | 60.1° |
| H171 | C17 | C18 | H182 | 180.0° | 60.0° |
| H171 | C17 | C18 | H183 | 70.6° | 180.0° |
| H172 | C17 | C18 | H181 | 54.7° | 60.0° |
| H172 | C17 | C18 | H182 | 70.6° | 179.9° |
| H172 | C17 | C18 | H183 | 180.0° | 59.9° |
| H181 | C18 | H182 | H183 | 114.1° | 119.9° |
