PU4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C17 | sing | 1.53Å | 1.56Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å | |
| C17 | C16 | sing | 1.53Å | 1.34Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C15 | N2 | sing | 1.46Å | 1.45Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| N2 | C12 | sing | 1.37Å | 1.32Å | Aromatic |
| N2 | C10 | sing | 1.36Å | 1.34Å | Aromatic |
| C12 | N4 | doub | 1.33Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.48Å | Aromatic |
| N4 | C14 | sing | 1.32Å | 1.46Å | Aromatic |
| C14 | N3 | doub | 1.32Å | 1.43Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| N3 | C13 | sing | 1.33Å | 1.35Å | Aromatic |
| C11 | C13 | doub | 1.40Å | 1.42Å | Aromatic |
| C11 | N1 | sing | 1.36Å | 1.36Å | Aromatic |
| C13 | N5 | sing | 1.38Å | 1.35Å | |
| N5 | H5N1 | sing | 0.97Å | 1.00Å | |
| N5 | H5N2 | sing | 0.97Å | 1.00Å | |
| N1 | C10 | doub | 1.30Å | 1.33Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.53Å | |
| C9 | C1 | sing | 1.51Å | 1.52Å | |
| C9 | H9C1 | sing | 1.09Å | 1.10Å | |
| C9 | H9C2 | sing | 1.09Å | 1.10Å | |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.42Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | O1 | sing | 1.36Å | 1.39Å | |
| O1 | C7 | sing | 1.43Å | 1.42Å | |
| C7 | H7C1 | sing | 1.09Å | 1.10Å | |
| C7 | H7C2 | sing | 1.09Å | 1.10Å | |
| C7 | H7C3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C18 | H181 | 109.5° | 109.4° |
| C17 | C18 | H182 | 109.4° | 109.5° |
| C17 | C18 | H183 | 109.4° | 109.5° |
| C18 | C17 | C16 | 120.6° | 109.5° |
| C18 | C17 | H171 | 105.9° | 109.5° |
| C18 | C17 | H172 | 103.4° | 109.4° |
| H181 | C18 | H182 | 109.4° | 109.4° |
| H181 | C18 | H183 | 109.5° | 109.5° |
| H182 | C18 | H183 | 109.5° | 109.5° |
| C16 | C17 | H171 | 106.0° | 109.5° |
| C16 | C17 | H172 | 103.3° | 109.4° |
| C17 | C16 | C15 | 116.5° | 109.5° |
| C17 | C16 | H161 | 107.2° | 109.5° |
| C17 | C16 | H162 | 105.6° | 109.4° |
| H171 | C17 | H172 | 118.6° | 109.5° |
| C15 | C16 | H161 | 107.2° | 109.5° |
| C15 | C16 | H162 | 105.6° | 109.5° |
| C16 | C15 | N2 | 111.6° | 109.5° |
| C16 | C15 | H151 | 108.8° | 109.5° |
| C16 | C15 | H152 | 108.3° | 109.4° |
| H161 | C16 | H162 | 115.1° | 109.4° |
| N2 | C15 | H151 | 108.8° | 109.5° |
| N2 | C15 | H152 | 108.3° | 109.4° |
| C15 | N2 | C12 | 128.8° | 126.3° |
| C15 | N2 | C10 | 132.8° | 126.3° |
| H151 | C15 | H152 | 111.2° | 109.4° |
| C12 | N2 | C10 | 98.3° | 107.5° |
| N2 | C12 | N4 | 122.7° | 134.9° |
| N2 | C12 | C11 | 113.1° | 106.0° |
| N2 | C10 | N1 | 121.9° | 110.0° |
| N2 | C10 | C9 | 109.8° | 125.1° |
| N4 | C12 | C11 | 124.1° | 119.1° |
| C12 | N4 | C14 | 115.9° | 120.6° |
| C12 | C11 | C13 | 119.7° | 118.2° |
| C12 | C11 | N1 | 104.0° | 107.1° |
| N4 | C14 | N3 | 115.3° | 122.4° |
| N4 | C14 | H14 | 122.3° | 118.8° |
| N3 | C14 | H14 | 122.3° | 118.8° |
| C14 | N3 | C13 | 131.7° | 121.2° |
| N3 | C13 | C11 | 113.2° | 118.5° |
| N3 | C13 | N5 | 127.8° | 120.8° |
| C13 | C11 | N1 | 136.0° | 134.7° |
| C11 | C13 | N5 | 119.1° | 120.7° |
| C11 | N1 | C10 | 102.3° | 109.4° |
| C13 | N5 | H5N1 | 109.5° | 120.0° |
| C13 | N5 | H5N2 | 109.5° | 120.0° |
| H5N1 | N5 | H5N2 | 109.5° | 120.0° |
| N1 | C10 | C9 | 127.7° | 124.9° |
| C10 | C9 | C1 | 116.5° | 109.5° |
| C10 | C9 | H9C1 | 107.2° | 109.5° |
| C10 | C9 | H9C2 | 105.6° | 109.4° |
| C1 | C9 | H9C1 | 107.2° | 109.5° |
| C1 | C9 | H9C2 | 105.6° | 109.5° |
| C9 | C1 | C6 | 125.9° | 120.0° |
| C9 | C1 | C2 | 110.8° | 120.0° |
| H9C1 | C9 | H9C2 | 115.2° | 109.4° |
| C6 | C1 | C2 | 123.3° | 120.1° |
| C1 | C6 | C5 | 120.4° | 120.1° |
| C1 | C6 | H6 | 119.8° | 119.9° |
| C1 | C2 | C3 | 115.3° | 120.0° |
| C1 | C2 | H2 | 122.4° | 120.0° |
| C5 | C6 | H6 | 119.8° | 120.0° |
| C6 | C5 | C4 | 118.0° | 119.9° |
| C6 | C5 | H5 | 121.0° | 120.0° |
| C4 | C5 | H5 | 121.0° | 120.0° |
| C5 | C4 | C3 | 121.1° | 119.9° |
| C5 | C4 | O1 | 118.0° | 120.0° |
| C3 | C2 | H2 | 122.4° | 120.0° |
| C2 | C3 | C4 | 121.9° | 120.0° |
| C2 | C3 | H3 | 119.0° | 120.0° |
| C4 | C3 | H3 | 119.1° | 120.0° |
| C3 | C4 | O1 | 120.9° | 120.0° |
| C4 | O1 | C7 | 121.6° | 106.8° |
| O1 | C7 | H7C1 | 109.5° | 109.5° |
| O1 | C7 | H7C2 | 109.5° | 109.5° |
| O1 | C7 | H7C3 | 109.5° | 109.5° |
| H7C1 | C7 | H7C2 | 109.5° | 109.4° |
| H7C1 | C7 | H7C3 | 109.4° | 109.5° |
| H7C2 | C7 | H7C3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C18 | H181 | H182 | 120.0° | 120.0° |
| C17 | C18 | H181 | H183 | 120.0° | 120.0° |
| C17 | C18 | H182 | H183 | 120.0° | 120.1° |
| C18 | C17 | C16 | H171 | 120.0° | 120.1° |
| C18 | C17 | C16 | H172 | 114.6° | 119.9° |
| C18 | C17 | H171 | H172 | 115.4° | 120.0° |
| C18 | C17 | C16 | C15 | 66.7° | 180.0° |
| C18 | C17 | C16 | H161 | 173.3° | 59.9° |
| C18 | C17 | C16 | H162 | 50.1° | 60.0° |
| H181 | C18 | H182 | H183 | 120.0° | 120.0° |
| H181 | C18 | C17 | C16 | 152.3° | 60.1° |
| H181 | C18 | C17 | H171 | 32.3° | 60.0° |
| H181 | C18 | C17 | H172 | 93.2° | NaN° |
| H182 | C18 | C17 | C16 | 32.3° | 180.0° |
| H182 | C18 | C17 | H171 | 87.7° | 60.0° |
| H182 | C18 | C17 | H172 | 146.9° | 60.1° |
| H183 | C18 | C17 | C16 | 87.7° | 59.9° |
| H183 | C18 | C17 | H171 | 152.3° | 180.0° |
| H183 | C18 | C17 | H172 | 26.8° | 60.0° |
| C16 | C17 | H171 | H172 | 115.4° | 119.9° |
| C17 | C16 | C15 | H161 | 120.0° | 120.0° |
| C17 | C16 | C15 | H162 | 116.8° | 120.0° |
| C17 | C16 | H161 | H162 | 117.1° | 119.9° |
| C17 | C16 | C15 | N2 | 91.9° | 180.0° |
| C17 | C16 | C15 | H151 | 148.0° | 59.9° |
| C17 | C16 | C15 | H152 | 27.1° | 60.1° |
| H171 | C17 | C16 | C15 | 53.3° | 60.0° |
| H171 | C17 | C16 | H161 | 66.7° | 180.0° |
| H171 | C17 | C16 | H162 | 170.1° | 60.1° |
| H172 | C17 | C16 | C15 | 178.7° | 60.0° |
| H172 | C17 | C16 | H161 | 58.7° | 60.0° |
| H172 | C17 | C16 | H162 | 64.5° | 179.9° |
| C15 | C16 | H161 | H162 | 117.1° | 120.0° |
| C16 | C15 | N2 | H151 | 120.0° | 120.1° |
| C16 | C15 | N2 | H152 | 119.1° | 120.0° |
| C16 | C15 | H151 | H152 | 119.1° | 120.0° |
| C16 | C15 | N2 | C12 | 75.5° | 90.2° |
| C16 | C15 | N2 | C10 | 102.5° | 90.0° |
| H161 | C16 | C15 | N2 | 28.1° | 60.0° |
| H161 | C16 | C15 | H151 | 91.9° | 180.0° |
| H161 | C16 | C15 | H152 | 147.2° | 60.0° |
| H162 | C16 | C15 | N2 | 151.3° | 60.0° |
| H162 | C16 | C15 | H151 | 31.3° | 60.1° |
| H162 | C16 | C15 | H152 | 89.7° | 180.0° |
| N2 | C15 | H151 | H152 | 119.1° | 119.9° |
| C15 | N2 | C12 | C10 | 178.5° | 179.8° |
| C15 | N2 | C12 | N4 | 2.5° | 0.7° |
| C15 | N2 | C12 | C11 | 179.0° | 179.9° |
| C15 | N2 | C10 | N1 | 177.1° | 180.0° |
| C15 | N2 | C10 | C9 | 4.9° | 0.0° |
| H151 | C15 | N2 | C12 | 44.5° | 149.7° |
| H151 | C15 | N2 | C10 | 137.5° | 30.1° |
| H152 | C15 | N2 | C12 | 165.4° | 29.7° |
| H152 | C15 | N2 | C10 | 16.6° | 150.0° |
| N2 | C12 | N4 | C11 | 178.3° | 179.1° |
| N2 | C12 | N4 | C14 | 179.5° | 179.6° |
| N2 | C12 | C11 | C13 | 177.4° | 179.8° |
| N2 | C12 | C11 | N1 | 2.9° | 0.3° |
| C12 | N2 | C10 | N1 | 4.5° | 0.2° |
| C12 | N2 | C10 | C9 | 176.7° | 179.8° |
| C10 | N2 | C12 | N4 | 179.0° | 179.5° |
| C10 | N2 | C12 | C11 | 0.6° | 0.3° |
| N2 | C10 | N1 | C11 | 6.5° | 0.0° |
| N2 | C10 | N1 | C9 | 170.7° | 180.0° |
| N2 | C10 | C9 | C1 | 80.7° | 90.0° |
| N2 | C10 | C9 | H9C1 | 39.3° | 149.9° |
| N2 | C10 | C9 | H9C2 | 162.5° | 30.0° |
| C12 | N4 | C14 | N3 | 3.0° | 0.4° |
| C12 | N4 | C14 | H14 | 177.0° | 179.7° |
| N4 | C12 | C11 | C13 | 1.0° | 0.5° |
| N4 | C12 | C11 | N1 | 175.5° | 179.6° |
| C11 | C12 | N4 | C14 | 1.2° | 0.6° |
| C12 | C11 | C13 | N3 | 1.0° | 0.3° |
| C12 | C11 | C13 | N1 | 172.3° | 179.8° |
| C12 | C11 | C13 | N5 | 179.0° | 179.7° |
| C12 | C11 | N1 | C10 | 4.9° | 0.2° |
| N4 | C14 | N3 | H14 | 180.0° | 179.9° |
| N4 | C14 | N3 | C13 | 3.4° | 0.1° |
| C14 | N3 | C13 | C11 | 1.2° | 0.1° |
| C14 | N3 | C13 | N5 | 178.8° | 179.9° |
| H14 | C14 | N3 | C13 | 176.6° | 180.0° |
| N3 | C13 | C11 | N5 | 180.0° | 180.0° |
| N3 | C13 | C11 | N1 | 173.3° | 179.9° |
| N3 | C13 | N5 | H5N1 | 6.4° | 0.0° |
| N3 | C13 | N5 | H5N2 | 126.4° | 180.0° |
| C11 | C13 | N5 | H5N1 | 173.6° | 180.0° |
| C11 | C13 | N5 | H5N2 | 53.6° | 0.0° |
| C13 | C11 | N1 | C10 | 178.0° | 180.0° |
| N1 | C11 | C13 | N5 | 6.7° | 0.1° |
| C11 | N1 | C10 | C9 | 177.2° | 180.0° |
| C13 | N5 | H5N1 | H5N2 | 120.0° | 180.0° |
| N1 | C10 | C9 | C1 | 90.9° | 90.0° |
| N1 | C10 | C9 | H9C1 | 149.1° | 30.1° |
| N1 | C10 | C9 | H9C2 | 25.9° | 150.0° |
| C10 | C9 | C1 | H9C1 | 120.0° | 120.1° |
| C10 | C9 | C1 | H9C2 | 116.8° | 120.0° |
| C10 | C9 | H9C1 | H9C2 | 117.1° | 119.9° |
| C10 | C9 | C1 | C6 | 143.1° | 90.0° |
| C10 | C9 | C1 | C2 | 36.2° | 90.2° |
| C1 | C9 | H9C1 | H9C2 | 117.1° | 120.0° |
| C9 | C1 | C6 | C2 | 179.2° | 179.8° |
| C9 | C1 | C6 | C5 | 179.3° | 180.0° |
| C9 | C1 | C6 | H6 | 0.6° | 0.0° |
| C9 | C1 | C2 | C3 | 179.9° | 179.7° |
| C9 | C1 | C2 | H2 | 0.1° | 0.1° |
| H9C1 | C9 | C1 | C6 | 23.1° | 30.1° |
| H9C1 | C9 | C1 | C2 | 156.2° | 149.7° |
| H9C2 | C9 | C1 | C6 | 100.2° | 150.0° |
| H9C2 | C9 | C1 | C2 | 80.5° | 29.8° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 1.0° | 0.0° |
| C1 | C6 | C5 | H5 | 179.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.7° | 0.5° |
| C6 | C1 | C2 | H2 | 179.2° | 179.9° |
| C2 | C1 | C6 | C5 | 1.4° | 0.3° |
| C2 | C1 | C6 | H6 | 178.6° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.6° |
| C1 | C2 | C3 | C4 | 0.3° | 0.6° |
| C1 | C2 | C3 | H3 | 179.7° | 179.7° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.0° | 0.1° |
| C6 | C5 | C4 | O1 | 178.4° | 180.0° |
| H6 | C6 | C5 | C4 | 179.0° | 180.0° |
| H6 | C6 | C5 | H5 | 1.0° | 0.0° |
| C5 | C4 | C3 | C2 | 0.6° | 0.3° |
| C5 | C4 | C3 | O1 | 178.4° | 179.9° |
| C5 | C4 | C3 | H3 | 179.3° | 180.0° |
| C5 | C4 | O1 | C7 | 160.7° | 180.0° |
| H5 | C5 | C4 | C3 | 180.0° | 179.9° |
| H5 | C5 | C4 | O1 | 1.6° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.7° |
| C2 | C3 | C4 | O1 | 179.0° | 179.8° |
| H2 | C2 | C3 | C4 | 179.7° | 179.9° |
| H2 | C2 | C3 | H3 | 0.3° | 0.2° |
| C3 | C4 | O1 | C7 | 17.7° | 0.0° |
| H3 | C3 | C4 | O1 | 1.0° | 0.0° |
| C4 | O1 | C7 | H7C1 | 78.0° | 179.9° |
| C4 | O1 | C7 | H7C2 | 162.0° | 60.0° |
| C4 | O1 | C7 | H7C3 | 42.0° | 60.0° |
| O1 | C7 | H7C1 | H7C2 | 120.0° | 120.0° |
| O1 | C7 | H7C1 | H7C3 | 120.0° | 120.1° |
| O1 | C7 | H7C2 | H7C3 | 120.0° | 120.0° |
| H7C1 | C7 | H7C2 | H7C3 | 120.0° | 120.0° |
