PU5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C17 | sing | 1.53Å | 1.54Å | |
| C18 | H181 | sing | 1.09Å | 1.11Å | |
| C18 | H182 | sing | 1.09Å | 1.11Å | |
| C18 | H183 | sing | 1.09Å | 1.11Å | |
| C17 | C16 | sing | 1.53Å | 1.35Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.12Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.12Å | |
| C15 | N2 | sing | 1.46Å | 1.47Å | |
| C15 | H151 | sing | 1.09Å | 1.12Å | |
| C15 | H152 | sing | 1.09Å | 1.11Å | |
| N2 | C12 | sing | 1.37Å | 1.32Å | Aromatic |
| N2 | C10 | sing | 1.36Å | 1.32Å | Aromatic |
| C12 | N4 | doub | 1.33Å | 1.34Å | Aromatic |
| C12 | C11 | sing | 1.41Å | 1.46Å | Aromatic |
| N4 | C14 | sing | 1.32Å | 1.35Å | Aromatic |
| C14 | N3 | doub | 1.32Å | 1.35Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C9 | C6 | sing | 1.51Å | 1.51Å | |
| C9 | H9C1 | sing | 1.09Å | 1.11Å | |
| C9 | H9C2 | sing | 1.09Å | 1.11Å | |
| N3 | C13 | sing | 1.33Å | 1.35Å | Aromatic |
| C11 | C13 | doub | 1.41Å | 1.44Å | Aromatic |
| C11 | N1 | sing | 1.36Å | 1.33Å | Aromatic |
| C13 | N5 | sing | 1.38Å | 1.33Å | |
| N5 | H5N1 | sing | 0.97Å | 1.02Å | |
| N5 | H5N2 | sing | 0.97Å | 1.02Å | |
| N1 | C10 | doub | 1.30Å | 1.35Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | O1 | sing | 1.36Å | 1.37Å | |
| O1 | C7 | sing | 1.43Å | 1.43Å | |
| C7 | H7C1 | sing | 1.09Å | 1.11Å | |
| C7 | H7C2 | sing | 1.09Å | 1.12Å | |
| C7 | H7C3 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C18 | H181 | 122.0° | 109.4° |
| C17 | C18 | H182 | 107.7° | 109.4° |
| C17 | C18 | H183 | 107.7° | 109.5° |
| C18 | C17 | C16 | 122.0° | 109.5° |
| C18 | C17 | H171 | 119.0° | 109.5° |
| C18 | C17 | H172 | 107.7° | 109.5° |
| H181 | C18 | H182 | 107.7° | 109.5° |
| H181 | C18 | H183 | 107.8° | 109.5° |
| H182 | C18 | H183 | 102.1° | 109.5° |
| C16 | C17 | H171 | 119.0° | 109.5° |
| C16 | C17 | H172 | 107.8° | 109.5° |
| C17 | C16 | C15 | 118.5° | 109.5° |
| C17 | C16 | H161 | 120.8° | 109.5° |
| C17 | C16 | H162 | 108.9° | 109.5° |
| H171 | C17 | H172 | 51.1° | 109.4° |
| C15 | C16 | H161 | 120.8° | 109.4° |
| C15 | C16 | H162 | 109.0° | 109.5° |
| C16 | C15 | N2 | 108.1° | 109.5° |
| C16 | C15 | H151 | 112.7° | 109.4° |
| C16 | C15 | H152 | 112.7° | 109.5° |
| H161 | C16 | H162 | 50.6° | 109.5° |
| N2 | C15 | H151 | 112.7° | 109.5° |
| N2 | C15 | H152 | 112.7° | 109.5° |
| C15 | N2 | C12 | 124.6° | 126.3° |
| C15 | N2 | C10 | 126.4° | 126.3° |
| H151 | C15 | H152 | 97.7° | 109.4° |
| C12 | N2 | C10 | 109.0° | 107.5° |
| N2 | C12 | N4 | 134.2° | 135.0° |
| N2 | C12 | C11 | 105.4° | 106.0° |
| N2 | C10 | C9 | 123.3° | 125.1° |
| N2 | C10 | N1 | 111.5° | 110.0° |
| N4 | C12 | C11 | 120.4° | 119.0° |
| C12 | N4 | C14 | 119.3° | 120.8° |
| C12 | C11 | C13 | 116.9° | 118.2° |
| C12 | C11 | N1 | 107.6° | 107.1° |
| N4 | C14 | N3 | 123.9° | 122.4° |
| N4 | C14 | H14 | 118.1° | 118.8° |
| N3 | C14 | H14 | 118.0° | 118.8° |
| C14 | N3 | C13 | 120.4° | 121.2° |
| C10 | C9 | C6 | 110.4° | 109.5° |
| C10 | C9 | H9C1 | 111.9° | 109.4° |
| C10 | C9 | H9C2 | 111.8° | 109.5° |
| C9 | C10 | N1 | 125.0° | 124.9° |
| C6 | C9 | H9C1 | 111.9° | 109.4° |
| C6 | C9 | H9C2 | 111.9° | 109.5° |
| C9 | C6 | C1 | 119.2° | 119.9° |
| C9 | C6 | C5 | 119.1° | 120.0° |
| H9C1 | C9 | H9C2 | 98.5° | 109.4° |
| N3 | C13 | C11 | 118.9° | 118.4° |
| N3 | C13 | N5 | 122.9° | 120.8° |
| C13 | C11 | N1 | 135.5° | 134.7° |
| C11 | C13 | N5 | 118.1° | 120.8° |
| C11 | N1 | C10 | 106.4° | 109.4° |
| C13 | N5 | H5N1 | 118.2° | 120.0° |
| C13 | N5 | H5N2 | 122.9° | 120.0° |
| H5N1 | N5 | H5N2 | 118.9° | 120.0° |
| C6 | C1 | C2 | 119.0° | 120.1° |
| C6 | C1 | H1 | 120.5° | 120.0° |
| C1 | C6 | C5 | 121.7° | 120.0° |
| C2 | C1 | H1 | 120.5° | 119.9° |
| C1 | C2 | C3 | 119.4° | 120.0° |
| C1 | C2 | H2 | 120.3° | 120.0° |
| C6 | C5 | C4 | 118.1° | 120.0° |
| C6 | C5 | H5 | 120.9° | 120.0° |
| C4 | C5 | H5 | 121.0° | 120.0° |
| C5 | C4 | C3 | 121.3° | 119.9° |
| C5 | C4 | O1 | 117.3° | 120.1° |
| C3 | C2 | H2 | 120.3° | 120.0° |
| C2 | C3 | C4 | 120.5° | 120.0° |
| C2 | C3 | H3 | 119.7° | 120.0° |
| C4 | C3 | H3 | 119.7° | 120.0° |
| C3 | C4 | O1 | 121.3° | 120.0° |
| C4 | O1 | C7 | 123.1° | 106.9° |
| O1 | C7 | H7C1 | 123.1° | 109.6° |
| O1 | C7 | H7C2 | 107.4° | 109.5° |
| O1 | C7 | H7C3 | 107.4° | 109.4° |
| H7C1 | C7 | H7C2 | 107.4° | 109.4° |
| H7C1 | C7 | H7C3 | 107.3° | 109.5° |
| H7C2 | C7 | H7C3 | 102.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C18 | H181 | H182 | 125.2° | 120.0° |
| C17 | C18 | H181 | H183 | 125.3° | 120.0° |
| C17 | C18 | H182 | H183 | 113.3° | 120.0° |
| C18 | C17 | C16 | H171 | 180.0° | 120.0° |
| C18 | C17 | C16 | H172 | 125.3° | 120.0° |
| C18 | C17 | H171 | H172 | 90.0° | 119.9° |
| C18 | C17 | C16 | C15 | 79.7° | 180.0° |
| C18 | C17 | C16 | H161 | 100.3° | 60.0° |
| C18 | C17 | C16 | H162 | 45.6° | 60.0° |
| H181 | C18 | H182 | H183 | 113.3° | 120.0° |
| H181 | C18 | C17 | C16 | 180.0° | 60.0° |
| H181 | C18 | C17 | H171 | 0.1° | 60.0° |
| H181 | C18 | C17 | H172 | 54.7° | 180.0° |
| H182 | C18 | C17 | C16 | 54.7° | 60.0° |
| H182 | C18 | C17 | H171 | 125.3° | 180.0° |
| H182 | C18 | C17 | H172 | 70.6° | 60.0° |
| H183 | C18 | C17 | C16 | 54.7° | 180.0° |
| H183 | C18 | C17 | H171 | 125.3° | 59.9° |
| H183 | C18 | C17 | H172 | 180.0° | 60.0° |
| C16 | C17 | H171 | H172 | 90.0° | 120.0° |
| C17 | C16 | C15 | H161 | 180.0° | 120.0° |
| C17 | C16 | C15 | H162 | 125.3° | 120.0° |
| C17 | C16 | H161 | H162 | 90.0° | 120.0° |
| C17 | C16 | C15 | N2 | 76.0° | 180.0° |
| C17 | C16 | C15 | H151 | 158.7° | 60.0° |
| C17 | C16 | C15 | H152 | 49.3° | 60.0° |
| H171 | C17 | C16 | C15 | 100.3° | 60.0° |
| H171 | C17 | C16 | H161 | 79.7° | 180.0° |
| H171 | C17 | C16 | H162 | 134.4° | 60.0° |
| H172 | C17 | C16 | C15 | 155.0° | 60.0° |
| H172 | C17 | C16 | H161 | 24.9° | 60.0° |
| H172 | C17 | C16 | H162 | 79.7° | 180.0° |
| C15 | C16 | H161 | H162 | 90.0° | 120.0° |
| C16 | C15 | N2 | H151 | 125.3° | 120.0° |
| C16 | C15 | N2 | H152 | 125.3° | 120.0° |
| C16 | C15 | H151 | H152 | 118.6° | 119.9° |
| C16 | C15 | N2 | C12 | 81.8° | 90.2° |
| C16 | C15 | N2 | C10 | 99.3° | 90.0° |
| H161 | C16 | C15 | N2 | 104.0° | 60.0° |
| H161 | C16 | C15 | H151 | 21.3° | 180.0° |
| H161 | C16 | C15 | H152 | 130.7° | 60.0° |
| H162 | C16 | C15 | N2 | 158.7° | 60.0° |
| H162 | C16 | C15 | H151 | 33.5° | 60.1° |
| H162 | C16 | C15 | H152 | 76.0° | 180.0° |
| N2 | C15 | H151 | H152 | 118.7° | 120.0° |
| C15 | N2 | C12 | C10 | 179.0° | 179.8° |
| C15 | N2 | C12 | N4 | 0.2° | 0.6° |
| C15 | N2 | C12 | C11 | 177.9° | 179.8° |
| C15 | N2 | C10 | C9 | 0.1° | 0.1° |
| C15 | N2 | C10 | N1 | 176.4° | 180.0° |
| H151 | C15 | N2 | C12 | 43.4° | 29.8° |
| H151 | C15 | N2 | C10 | 135.4° | 150.0° |
| H152 | C15 | N2 | C12 | 152.9° | 149.8° |
| H152 | C15 | N2 | C10 | 25.9° | 30.1° |
| N2 | C12 | N4 | C11 | 177.4° | 179.2° |
| N2 | C12 | N4 | C14 | 178.6° | 179.6° |
| C12 | N2 | C10 | C9 | 179.1° | 179.8° |
| N2 | C12 | C11 | C13 | 177.7° | 179.9° |
| N2 | C12 | C11 | N1 | 0.7° | 0.3° |
| C12 | N2 | C10 | N1 | 2.6° | 0.2° |
| C10 | N2 | C12 | N4 | 178.8° | 179.6° |
| C10 | N2 | C12 | C11 | 1.1° | 0.3° |
| N2 | C10 | C9 | N1 | 176.1° | 180.0° |
| N2 | C10 | C9 | C6 | 73.0° | 89.9° |
| N2 | C10 | C9 | H9C1 | 52.2° | 30.0° |
| N2 | C10 | C9 | H9C2 | 161.7° | 150.0° |
| N2 | C10 | N1 | C11 | 2.9° | 0.0° |
| C12 | N4 | C14 | N3 | 4.2° | 0.2° |
| C12 | N4 | C14 | H14 | 175.8° | 179.8° |
| N4 | C12 | C11 | C13 | 4.2° | 0.5° |
| N4 | C12 | C11 | N1 | 177.4° | 179.7° |
| C11 | C12 | N4 | C14 | 4.0° | 0.4° |
| C12 | C11 | C13 | N3 | 4.5° | 0.3° |
| C12 | C11 | C13 | N1 | 177.8° | 179.7° |
| C12 | C11 | C13 | N5 | 177.7° | 179.7° |
| C12 | C11 | N1 | C10 | 2.1° | 0.2° |
| N4 | C14 | N3 | H14 | 180.0° | 180.0° |
| N4 | C14 | N3 | C13 | 4.7° | 0.0° |
| C14 | N3 | C13 | C11 | 4.8° | 0.0° |
| C14 | N3 | C13 | N5 | 177.6° | 180.0° |
| H14 | C14 | N3 | C13 | 175.3° | 180.0° |
| C10 | C9 | C6 | H9C1 | 125.3° | 120.0° |
| C10 | C9 | C6 | H9C2 | 125.3° | 120.1° |
| C10 | C9 | H9C1 | H9C2 | 117.8° | 120.0° |
| C9 | C10 | N1 | C11 | 179.4° | 180.0° |
| C10 | C9 | C6 | C1 | 142.9° | 90.1° |
| C10 | C9 | C6 | C5 | 39.5° | 90.2° |
| C6 | C9 | H9C1 | H9C2 | 117.8° | 120.0° |
| C6 | C9 | C10 | N1 | 103.1° | 90.0° |
| C9 | C6 | C1 | C5 | 177.5° | 179.7° |
| C9 | C6 | C1 | C2 | 178.9° | 180.0° |
| C9 | C6 | C1 | H1 | 1.1° | 0.0° |
| C9 | C6 | C5 | C4 | 177.4° | 179.8° |
| C9 | C6 | C5 | H5 | 2.6° | 0.2° |
| H9C1 | C9 | C10 | N1 | 131.7° | 150.0° |
| H9C1 | C9 | C6 | C1 | 17.7° | 150.0° |
| H9C1 | C9 | C6 | C5 | 164.7° | 29.8° |
| H9C2 | C9 | C10 | N1 | 22.2° | 30.1° |
| H9C2 | C9 | C6 | C1 | 91.8° | 30.0° |
| H9C2 | C9 | C6 | C5 | 85.8° | 149.7° |
| N3 | C13 | C11 | N5 | 177.8° | 180.0° |
| N3 | C13 | C11 | N1 | 177.7° | 180.0° |
| N3 | C13 | N5 | H5N1 | 2.3° | 0.0° |
| N3 | C13 | N5 | H5N2 | 180.0° | 180.0° |
| C11 | C13 | N5 | H5N1 | 180.0° | 180.0° |
| C11 | C13 | N5 | H5N2 | 2.3° | 0.0° |
| C13 | C11 | N1 | C10 | 175.8° | 180.0° |
| N1 | C11 | C13 | N5 | 0.1° | 0.0° |
| C13 | N5 | H5N1 | H5N2 | 177.8° | 180.0° |
| C6 | C1 | C2 | H1 | 180.0° | 179.9° |
| C1 | C6 | C5 | C4 | 0.1° | 0.5° |
| C1 | C6 | C5 | H5 | 179.9° | 179.9° |
| C6 | C1 | C2 | C3 | 0.7° | 0.1° |
| C6 | C1 | C2 | H2 | 179.3° | 179.9° |
| C2 | C1 | C6 | C5 | 1.4° | 0.3° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 1.5° | 0.0° |
| C1 | C2 | C3 | H3 | 178.5° | 180.0° |
| H1 | C1 | C6 | C5 | 178.6° | 179.8° |
| H1 | C1 | C2 | C3 | 179.3° | 180.0° |
| H1 | C1 | C2 | H2 | 0.7° | 0.0° |
| C6 | C5 | C4 | H5 | 180.0° | 179.6° |
| C6 | C5 | C4 | C3 | 2.3° | 0.4° |
| C6 | C5 | C4 | O1 | 178.5° | 179.8° |
| C5 | C4 | C3 | C2 | 3.1° | 0.2° |
| C5 | C4 | C3 | O1 | 176.0° | 179.8° |
| C5 | C4 | C3 | H3 | 177.0° | 179.9° |
| C5 | C4 | O1 | C7 | 165.9° | 179.8° |
| H5 | C5 | C4 | C3 | 177.7° | 179.9° |
| H5 | C5 | C4 | O1 | 1.5° | 0.2° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | O1 | 179.1° | 180.0° |
| H2 | C2 | C3 | C4 | 178.5° | 180.0° |
| H2 | C2 | C3 | H3 | 1.5° | 0.1° |
| C3 | C4 | O1 | C7 | 17.9° | 0.1° |
| H3 | C3 | C4 | O1 | 0.9° | 0.1° |
| C4 | O1 | C7 | H7C1 | 180.0° | 180.0° |
| C4 | O1 | C7 | H7C2 | 54.7° | 60.0° |
| C4 | O1 | C7 | H7C3 | 54.8° | 60.0° |
| O1 | C7 | H7C1 | H7C2 | 125.3° | 120.0° |
| O1 | C7 | H7C1 | H7C3 | 125.2° | 120.0° |
| O1 | C7 | H7C2 | H7C3 | 112.9° | 119.9° |
| H7C1 | C7 | H7C2 | H7C3 | 112.9° | 120.0° |
