PU3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | O3 | sing | 1.43Å | 1.45Å | |
| C19 | H191 | sing | 1.09Å | 1.11Å | |
| C19 | H192 | sing | 1.09Å | 1.11Å | |
| C19 | H193 | sing | 1.09Å | 1.12Å | |
| O3 | C5 | sing | 1.36Å | 1.38Å | |
| C5 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.45Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C4 | O1 | sing | 1.36Å | 1.35Å | |
| C4 | C3 | doub | 1.39Å | 1.45Å | Aromatic |
| O1 | C7 | sing | 1.43Å | 1.44Å | |
| C7 | H7C1 | sing | 1.09Å | 1.11Å | |
| C7 | H7C2 | sing | 1.09Å | 1.12Å | |
| C7 | H7C3 | sing | 1.09Å | 1.11Å | |
| C3 | O2 | sing | 1.36Å | 1.38Å | |
| C3 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| O2 | C8 | sing | 1.43Å | 1.40Å | |
| C8 | H8C1 | sing | 1.09Å | 1.11Å | |
| C8 | H8C2 | sing | 1.09Å | 1.12Å | |
| C8 | H8C3 | sing | 1.09Å | 1.11Å | |
| C2 | C1 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C1 | C9 | sing | 1.51Å | 1.52Å | |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C9 | H9C1 | sing | 1.09Å | 1.12Å | |
| C9 | H9C2 | sing | 1.09Å | 1.12Å | |
| C10 | N1 | doub | 1.30Å | 1.34Å | Aromatic |
| C10 | N2 | sing | 1.36Å | 1.35Å | Aromatic |
| N1 | C11 | sing | 1.36Å | 1.35Å | Aromatic |
| C11 | C13 | doub | 1.40Å | 1.46Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.46Å | Aromatic |
| C13 | N5 | sing | 1.38Å | 1.35Å | |
| C13 | N3 | sing | 1.33Å | 1.35Å | 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 | 1.32Å | Aromatic |
| N4 | C14 | sing | 1.32Å | 1.35Å | Aromatic |
| C14 | N3 | doub | 1.32Å | 1.36Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| N2 | C15 | sing | 1.46Å | 1.46Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | H151 | sing | 1.09Å | 1.12Å | |
| C15 | H152 | sing | 1.09Å | 1.12Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C16 | H161 | sing | 1.09Å | 1.11Å | |
| C16 | H162 | sing | 1.09Å | 1.11Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C17 | H171 | sing | 1.09Å | 1.12Å | |
| C17 | H172 | sing | 1.09Å | 1.11Å | |
| C18 | H181 | sing | 1.09Å | 1.11Å | |
| 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 | 118.1° | 109.5° |
| O3 | C19 | H192 | 109.1° | 109.5° |
| O3 | C19 | H193 | 109.1° | 109.4° |
| C19 | O3 | C5 | 118.0° | 106.8° |
| H191 | C19 | H192 | 109.1° | 109.5° |
| H191 | C19 | H193 | 109.1° | 109.5° |
| H192 | C19 | H193 | 101.0° | 109.5° |
| O3 | C5 | C6 | 124.1° | 120.1° |
| O3 | C5 | C4 | 118.1° | 120.1° |
| C6 | C5 | C4 | 117.6° | 119.9° |
| C5 | C6 | C1 | 122.8° | 120.2° |
| C5 | C6 | H6 | 118.6° | 119.9° |
| C5 | C4 | O1 | 121.5° | 120.1° |
| C5 | C4 | C3 | 119.0° | 119.8° |
| C1 | C6 | H6 | 118.6° | 119.9° |
| C6 | C1 | C2 | 120.8° | 120.2° |
| C6 | C1 | C9 | 118.0° | 120.0° |
| O1 | C4 | C3 | 119.5° | 120.1° |
| C4 | O1 | C7 | 116.8° | 106.8° |
| C4 | C3 | O2 | 113.2° | 120.0° |
| C4 | C3 | C2 | 120.7° | 120.0° |
| O1 | C7 | H7C1 | 116.8° | 109.5° |
| O1 | C7 | H7C2 | 109.6° | 109.5° |
| O1 | C7 | H7C3 | 109.6° | 109.4° |
| H7C1 | C7 | H7C2 | 109.6° | 109.5° |
| H7C1 | C7 | H7C3 | 109.5° | 109.5° |
| H7C2 | C7 | H7C3 | 100.6° | 109.4° |
| O2 | C3 | C2 | 126.0° | 120.0° |
| C3 | O2 | C8 | 121.6° | 106.8° |
| C3 | C2 | C1 | 119.0° | 120.1° |
| C3 | C2 | H2 | 120.5° | 120.0° |
| O2 | C8 | H8C1 | 121.6° | 109.5° |
| O2 | C8 | H8C2 | 107.9° | 109.5° |
| O2 | C8 | H8C3 | 107.9° | 109.5° |
| H8C1 | C8 | H8C2 | 107.9° | 109.5° |
| H8C1 | C8 | H8C3 | 107.9° | 109.4° |
| H8C2 | C8 | H8C3 | 102.0° | 109.4° |
| C1 | C2 | H2 | 120.5° | 120.0° |
| C2 | C1 | C9 | 121.1° | 119.9° |
| C1 | C9 | C10 | 117.7° | 109.5° |
| C1 | C9 | H9C1 | 109.3° | 109.5° |
| C1 | C9 | H9C2 | 109.2° | 109.5° |
| C10 | C9 | H9C1 | 109.2° | 109.4° |
| C10 | C9 | H9C2 | 109.2° | 109.4° |
| C9 | C10 | N1 | 121.7° | 125.0° |
| C9 | C10 | N2 | 121.9° | 125.1° |
| H9C1 | C9 | H9C2 | 100.9° | 109.4° |
| N1 | C10 | N2 | 116.2° | 109.9° |
| C10 | N1 | C11 | 102.0° | 109.4° |
| C10 | N2 | C12 | 105.9° | 107.5° |
| C10 | N2 | C15 | 130.1° | 126.2° |
| N1 | C11 | C13 | 134.3° | 134.7° |
| N1 | C11 | C12 | 109.9° | 107.1° |
| C13 | C11 | C12 | 115.6° | 118.2° |
| C11 | C13 | N5 | 120.5° | 120.8° |
| C11 | C13 | N3 | 118.8° | 118.5° |
| C11 | C12 | N4 | 121.6° | 119.0° |
| C11 | C12 | N2 | 105.9° | 106.0° |
| N5 | C13 | N3 | 120.7° | 120.7° |
| C13 | N5 | H5N1 | 120.5° | 120.0° |
| C13 | N5 | H5N2 | 120.6° | 120.0° |
| C13 | N3 | C14 | 121.9° | 121.2° |
| H5N1 | N5 | H5N2 | 118.8° | 120.0° |
| N4 | C12 | N2 | 132.4° | 134.9° |
| C12 | N4 | C14 | 119.2° | 120.7° |
| C12 | N2 | C15 | 123.8° | 126.3° |
| N4 | C14 | N3 | 122.6° | 122.4° |
| N4 | C14 | H14 | 118.7° | 118.8° |
| N3 | C14 | H14 | 118.7° | 118.7° |
| N2 | C15 | C16 | 105.8° | 109.5° |
| N2 | C15 | H151 | 113.6° | 109.5° |
| N2 | C15 | H152 | 113.6° | 109.4° |
| C16 | C15 | H151 | 113.6° | 109.5° |
| C16 | C15 | H152 | 113.6° | 109.5° |
| C15 | C16 | C17 | 114.5° | 109.5° |
| C15 | C16 | H161 | 110.4° | 109.5° |
| C15 | C16 | H162 | 110.4° | 109.5° |
| H151 | C15 | H152 | 96.9° | 109.5° |
| C17 | C16 | H161 | 110.4° | 109.4° |
| C17 | C16 | H162 | 110.4° | 109.5° |
| C16 | C17 | C18 | 106.2° | 109.5° |
| C16 | C17 | H171 | 113.4° | 109.5° |
| C16 | C17 | H172 | 113.4° | 109.5° |
| H161 | C16 | H162 | 99.9° | 109.5° |
| C18 | C17 | H171 | 113.4° | 109.4° |
| C18 | C17 | H172 | 113.4° | 109.4° |
| C17 | C18 | H181 | 106.2° | 109.5° |
| C17 | C18 | H182 | 113.4° | 109.5° |
| C17 | C18 | H183 | 113.4° | 109.5° |
| H171 | C17 | H172 | 97.1° | 109.5° |
| H181 | C18 | H182 | 113.4° | 109.5° |
| H181 | C18 | H183 | 113.4° | 109.4° |
| H182 | C18 | H183 | 97.1° | 109.4° |
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° | 119.9° |
| O3 | C19 | H192 | H193 | 114.8° | 120.0° |
| C19 | O3 | C5 | C6 | 2.3° | 0.0° |
| C19 | O3 | C5 | C4 | 178.1° | 180.0° |
| H191 | C19 | H192 | H193 | 114.8° | 120.0° |
| H191 | C19 | O3 | C5 | 180.0° | 180.0° |
| H192 | C19 | O3 | C5 | 54.7° | 60.0° |
| H193 | C19 | O3 | C5 | 54.7° | 60.0° |
| O3 | C5 | C6 | C4 | 175.8° | 180.0° |
| O3 | C5 | C6 | C1 | 173.9° | 180.0° |
| O3 | C5 | C6 | H6 | 6.1° | 0.0° |
| O3 | C5 | C4 | O1 | 4.1° | 0.0° |
| O3 | C5 | C4 | C3 | 175.1° | 180.0° |
| C5 | C6 | C1 | H6 | 180.0° | 179.9° |
| C6 | C5 | C4 | O1 | 179.9° | 180.0° |
| C6 | C5 | C4 | C3 | 1.0° | 0.1° |
| C5 | C6 | C1 | C2 | 1.5° | 0.3° |
| C5 | C6 | C1 | C9 | 178.8° | 180.0° |
| C4 | C5 | C6 | C1 | 1.9° | 0.1° |
| C4 | C5 | C6 | H6 | 178.0° | 180.0° |
| C5 | C4 | O1 | C3 | 179.2° | 180.0° |
| C5 | C4 | O1 | C7 | 108.6° | 90.0° |
| C5 | C4 | C3 | O2 | 177.1° | 180.0° |
| C5 | C4 | C3 | C2 | 0.4° | 0.3° |
| C6 | C1 | C2 | C3 | 0.1° | 0.5° |
| C6 | C1 | C2 | C9 | 177.2° | 179.7° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C6 | C1 | C9 | C10 | 138.1° | 90.1° |
| C6 | C1 | C9 | H9C1 | 12.8° | 30.0° |
| C6 | C1 | C9 | H9C2 | 96.7° | 150.0° |
| H6 | C6 | C1 | C2 | 178.4° | 179.7° |
| H6 | C6 | C1 | C9 | 1.2° | 0.0° |
| C4 | O1 | C7 | H7C1 | 180.0° | 180.0° |
| C4 | O1 | C7 | H7C2 | 54.8° | 59.9° |
| C4 | O1 | C7 | H7C3 | 54.7° | 60.0° |
| O1 | C4 | C3 | O2 | 3.7° | 0.0° |
| O1 | C4 | C3 | C2 | 178.8° | 179.7° |
| C3 | C4 | O1 | C7 | 72.2° | 90.1° |
| C4 | C3 | O2 | C2 | 177.3° | 179.7° |
| C4 | C3 | O2 | C8 | 161.8° | 179.9° |
| C4 | C3 | C2 | C1 | 0.8° | 0.6° |
| C4 | C3 | C2 | H2 | 179.2° | 180.0° |
| O1 | C7 | H7C1 | H7C2 | 125.3° | 120.1° |
| O1 | C7 | H7C1 | H7C3 | 125.3° | 119.9° |
| O1 | C7 | H7C2 | H7C3 | 115.3° | 119.9° |
| H7C1 | C7 | H7C2 | H7C3 | 115.3° | 120.0° |
| C3 | O2 | C8 | H8C1 | 180.0° | 179.9° |
| C3 | O2 | C8 | H8C2 | 54.8° | 60.0° |
| C3 | O2 | C8 | H8C3 | 54.7° | 60.0° |
| O2 | C3 | C2 | C1 | 176.3° | 179.8° |
| O2 | C3 | C2 | H2 | 3.7° | 0.3° |
| C2 | C3 | O2 | C8 | 15.5° | 0.2° |
| C3 | C2 | C1 | H2 | 180.0° | 179.5° |
| C3 | C2 | C1 | C9 | 177.3° | 179.7° |
| O2 | C8 | H8C1 | H8C2 | 125.3° | 120.1° |
| O2 | C8 | H8C1 | H8C3 | 125.2° | 120.0° |
| O2 | C8 | H8C2 | H8C3 | 113.5° | 120.0° |
| H8C1 | C8 | H8C2 | H8C3 | 113.5° | 119.9° |
| C2 | C1 | C9 | C10 | 44.7° | 90.2° |
| C2 | C1 | C9 | H9C1 | 170.0° | 149.7° |
| C2 | C1 | C9 | H9C2 | 80.6° | 29.7° |
| H2 | C2 | C1 | C9 | 2.8° | 0.3° |
| C1 | C9 | C10 | H9C1 | 125.3° | 120.1° |
| C1 | C9 | C10 | H9C2 | 125.3° | 120.0° |
| C1 | C9 | H9C1 | H9C2 | 115.0° | 120.1° |
| C1 | C9 | C10 | N1 | 117.1° | 90.0° |
| C1 | C9 | C10 | N2 | 57.8° | 89.9° |
| C10 | C9 | H9C1 | H9C2 | 115.0° | 119.9° |
| C9 | C10 | N1 | N2 | 175.2° | 179.9° |
| C9 | C10 | N1 | C11 | 175.8° | 179.9° |
| C9 | C10 | N2 | C12 | 176.7° | 179.7° |
| C9 | C10 | N2 | C15 | 8.0° | 0.1° |
| H9C1 | C9 | C10 | N1 | 117.6° | 30.1° |
| H9C1 | C9 | C10 | N2 | 67.5° | 150.0° |
| H9C2 | C9 | C10 | N1 | 8.1° | 150.0° |
| H9C2 | C9 | C10 | N2 | 176.9° | 30.1° |
| C10 | N1 | C11 | C13 | 176.8° | 179.9° |
| C10 | N1 | C11 | C12 | 0.6° | 0.2° |
| N1 | C10 | N2 | C12 | 1.5° | 0.2° |
| N1 | C10 | N2 | C15 | 176.8° | 180.0° |
| N2 | C10 | N1 | C11 | 0.5° | 0.0° |
| C10 | N2 | C12 | C11 | 1.7° | 0.3° |
| C10 | N2 | C12 | N4 | 179.9° | 179.5° |
| C10 | N2 | C12 | C15 | 175.7° | 179.8° |
| C10 | N2 | C15 | C16 | 98.2° | 90.0° |
| C10 | N2 | C15 | H151 | 136.5° | 30.1° |
| C10 | N2 | C15 | H152 | 27.1° | 150.1° |
| N1 | C11 | C13 | C12 | 176.0° | 179.8° |
| N1 | C11 | C13 | N5 | 1.5° | 0.1° |
| N1 | C11 | C13 | N3 | 179.0° | 180.0° |
| N1 | C11 | C12 | N4 | 179.9° | 179.6° |
| N1 | C11 | C12 | N2 | 1.5° | 0.3° |
| C11 | C13 | N5 | N3 | 177.5° | 179.9° |
| C11 | C13 | N5 | H5N1 | 180.0° | 180.0° |
| C11 | C13 | N5 | H5N2 | 2.5° | 0.1° |
| C13 | C11 | C12 | N4 | 3.1° | 0.5° |
| C13 | C11 | C12 | N2 | 178.5° | 179.8° |
| C11 | C13 | N3 | C14 | 4.0° | 0.0° |
| C12 | C11 | C13 | N5 | 177.5° | 179.7° |
| C12 | C11 | C13 | N3 | 5.0° | 0.2° |
| C11 | C12 | N4 | N2 | 178.0° | 179.1° |
| C11 | C12 | N4 | C14 | 0.0° | 0.5° |
| C11 | C12 | N2 | C15 | 177.3° | 179.8° |
| C13 | N5 | H5N1 | H5N2 | 177.5° | 179.9° |
| N5 | C13 | N3 | C14 | 178.5° | 179.9° |
| N3 | C13 | N5 | H5N1 | 2.5° | 0.1° |
| N3 | C13 | N5 | H5N2 | 180.0° | 180.0° |
| C13 | N3 | C14 | N4 | 0.8° | 0.0° |
| C13 | N3 | C14 | H14 | 179.2° | 180.0° |
| C12 | N4 | C14 | N3 | 1.3° | 0.3° |
| C12 | N4 | C14 | H14 | 178.7° | 179.7° |
| N4 | C12 | N2 | C15 | 4.5° | 0.7° |
| N2 | C12 | N4 | C14 | 178.0° | 179.6° |
| C12 | N2 | C15 | C16 | 76.4° | 90.2° |
| C12 | N2 | C15 | H151 | 48.9° | 149.7° |
| C12 | N2 | C15 | H152 | 158.4° | 29.8° |
| N4 | C14 | N3 | H14 | 180.0° | 179.9° |
| N2 | C15 | C16 | H151 | 125.3° | 120.0° |
| N2 | C15 | C16 | H152 | 125.3° | 119.9° |
| N2 | C15 | H151 | H152 | 119.5° | 119.9° |
| N2 | C15 | C16 | C17 | 120.9° | 179.9° |
| N2 | C15 | C16 | H161 | 4.3° | 60.0° |
| N2 | C15 | C16 | H162 | 113.8° | 60.0° |
| C16 | C15 | H151 | H152 | 119.5° | 120.0° |
| C15 | C16 | C17 | H161 | 125.3° | 120.0° |
| C15 | C16 | C17 | H162 | 125.3° | 120.0° |
| C15 | C16 | H161 | H162 | 116.2° | 120.0° |
| C15 | C16 | C17 | C18 | 148.3° | 180.0° |
| C15 | C16 | C17 | H171 | 23.0° | 60.0° |
| C15 | C16 | C17 | H172 | 86.5° | 60.0° |
| H151 | C15 | C16 | C17 | 113.8° | 60.0° |
| H151 | C15 | C16 | H161 | 120.9° | NaN° |
| H151 | C15 | C16 | H162 | 11.5° | 60.0° |
| H152 | C15 | C16 | C17 | 4.3° | 60.0° |
| H152 | C15 | C16 | H161 | 129.6° | 60.0° |
| H152 | C15 | C16 | H162 | 120.9° | 180.0° |
| C17 | C16 | H161 | H162 | 116.2° | 120.0° |
| C16 | C17 | C18 | H171 | 125.3° | 120.0° |
| C16 | C17 | C18 | H172 | 125.2° | 120.0° |
| C16 | C17 | H171 | H172 | 119.3° | 120.0° |
| C16 | C17 | C18 | H181 | 180.0° | 180.0° |
| C16 | C17 | C18 | H182 | 54.7° | 59.9° |
| C16 | C17 | C18 | H183 | 54.8° | 60.0° |
| H161 | C16 | C17 | C18 | 86.5° | 60.0° |
| H161 | C16 | C17 | H171 | 148.3° | 180.0° |
| H161 | C16 | C17 | H172 | 38.8° | 60.0° |
| H162 | C16 | C17 | C18 | 23.0° | 59.9° |
| H162 | C16 | C17 | H171 | 102.3° | 60.0° |
| H162 | C16 | C17 | H172 | 148.2° | 179.9° |
| C18 | C17 | H171 | H172 | 119.3° | 119.9° |
| C17 | C18 | H181 | H182 | 125.3° | 120.1° |
| C17 | C18 | H181 | H183 | 125.2° | 120.0° |
| C17 | C18 | H182 | H183 | 119.3° | 120.0° |
| H171 | C17 | C18 | H181 | 54.8° | 60.0° |
| H171 | C17 | C18 | H182 | 180.0° | 60.1° |
| H171 | C17 | C18 | H183 | 70.5° | 180.0° |
| H172 | C17 | C18 | H181 | 54.7° | 60.0° |
| H172 | C17 | C18 | H182 | 70.5° | 180.0° |
| H172 | C17 | C18 | H183 | 180.0° | 60.0° |
| H181 | C18 | H182 | H183 | 119.4° | 120.0° |
