PU0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | O20 | sing | 1.43Å | 1.43Å | |
| C19 | H191 | sing | 1.09Å | 1.12Å | |
| C19 | H192 | sing | 1.09Å | 1.12Å | |
| C19 | H193 | sing | 1.09Å | 1.11Å | |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| O20 | C6 | sing | 1.36Å | 1.37Å | |
| C6 | C1 | doub | 1.39Å | 1.42Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C3 | O2 | sing | 1.36Å | 1.37Å | |
| C3 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| O2 | C8 | sing | 1.43Å | 1.44Å | |
| C8 | H8C1 | sing | 1.09Å | 1.11Å | |
| C8 | H8C2 | sing | 1.09Å | 1.12Å | |
| C8 | H8C3 | sing | 1.09Å | 1.12Å | |
| C2 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C1 | C9 | sing | 1.51Å | 1.53Å | |
| C9 | C10 | sing | 1.51Å | 1.50Å | |
| C9 | H9C1 | sing | 1.09Å | 1.12Å | |
| C9 | H9C2 | sing | 1.09Å | 1.12Å | |
| C10 | N1 | doub | 1.30Å | 1.39Å | Aromatic |
| C10 | N2 | sing | 1.36Å | 1.34Å | Aromatic |
| N1 | C11 | sing | 1.36Å | 1.36Å | Aromatic |
| C11 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.38Å | Aromatic |
| C13 | N5 | sing | 1.38Å | 1.38Å | |
| 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 | 1.34Å | Aromatic |
| N4 | C14 | sing | 1.32Å | 1.36Å | Aromatic |
| C14 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| C14 | F1 | sing | 1.35Å | 1.33Å | |
| N2 | C15 | sing | 1.46Å | 1.49Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C15 | H151 | sing | 1.09Å | 1.12Å | |
| C15 | H152 | sing | 1.09Å | 1.11Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C16 | H161 | sing | 1.09Å | 1.12Å | |
| C16 | H162 | sing | 1.09Å | 1.12Å | |
| 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 | 1.11Å | |
| 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) |
| O20 | C19 | H191 | 125.3° | 109.5° |
| O20 | C19 | H192 | 106.6° | 109.5° |
| O20 | C19 | H193 | 106.6° | 109.5° |
| C19 | O20 | C6 | 125.3° | 106.8° |
| H191 | C19 | H192 | 106.7° | 109.5° |
| H191 | C19 | H193 | 106.6° | 109.5° |
| H192 | C19 | H193 | 102.9° | 109.5° |
| C6 | C5 | C4 | 121.8° | 120.0° |
| C6 | C5 | H5 | 119.1° | 120.0° |
| C5 | C6 | O20 | 121.5° | 120.0° |
| C5 | C6 | C1 | 120.1° | 120.0° |
| C4 | C5 | H5 | 119.1° | 120.0° |
| C5 | C4 | C3 | 117.9° | 120.0° |
| C5 | C4 | H4 | 121.1° | 120.0° |
| O20 | C6 | C1 | 118.4° | 119.9° |
| C6 | C1 | C2 | 118.3° | 119.9° |
| C6 | C1 | C9 | 120.3° | 120.0° |
| C3 | C4 | H4 | 121.1° | 120.0° |
| C4 | C3 | O2 | 120.9° | 120.0° |
| C4 | C3 | C2 | 120.7° | 120.0° |
| O2 | C3 | C2 | 118.3° | 120.0° |
| C3 | O2 | C8 | 124.0° | 106.8° |
| C3 | C2 | C1 | 121.2° | 120.0° |
| C3 | C2 | H2 | 119.4° | 120.0° |
| O2 | C8 | H8C1 | 124.0° | 109.5° |
| O2 | C8 | H8C2 | 107.1° | 109.4° |
| O2 | C8 | H8C3 | 107.1° | 109.4° |
| H8C1 | C8 | H8C2 | 107.1° | 109.5° |
| H8C1 | C8 | H8C3 | 107.1° | 109.5° |
| H8C2 | C8 | H8C3 | 102.6° | 109.5° |
| C1 | C2 | H2 | 119.4° | 120.0° |
| C2 | C1 | C9 | 121.4° | 120.0° |
| C1 | C9 | C10 | 110.4° | 109.4° |
| C1 | C9 | H9C1 | 111.9° | 109.5° |
| C1 | C9 | H9C2 | 111.8° | 109.5° |
| C10 | C9 | H9C1 | 111.9° | 109.5° |
| C10 | C9 | H9C2 | 111.9° | 109.5° |
| C9 | C10 | N1 | 127.3° | 125.0° |
| C9 | C10 | N2 | 121.8° | 125.0° |
| H9C1 | C9 | H9C2 | 98.5° | 109.5° |
| N1 | C10 | N2 | 110.9° | 110.0° |
| C10 | N1 | C11 | 104.9° | 109.4° |
| C10 | N2 | C12 | 106.8° | 107.4° |
| C10 | N2 | C15 | 125.6° | 126.3° |
| N1 | C11 | C13 | 132.5° | 134.7° |
| N1 | C11 | C12 | 108.3° | 107.1° |
| C13 | C11 | C12 | 119.2° | 118.2° |
| C11 | C13 | N5 | 122.1° | 120.7° |
| C11 | C13 | N3 | 118.2° | 118.5° |
| C11 | C12 | N4 | 120.9° | 119.1° |
| C11 | C12 | N2 | 109.1° | 106.0° |
| N5 | C13 | N3 | 119.6° | 120.8° |
| C13 | N5 | H5N1 | 122.1° | 120.0° |
| C13 | N5 | H5N2 | 119.6° | 120.0° |
| C13 | N3 | C14 | 120.9° | 121.2° |
| H5N1 | N5 | H5N2 | 118.3° | 120.0° |
| N4 | C12 | N2 | 130.0° | 134.9° |
| C12 | N4 | C14 | 117.9° | 120.6° |
| C12 | N2 | C15 | 127.5° | 126.3° |
| N4 | C14 | N3 | 122.8° | 122.4° |
| N4 | C14 | F1 | 120.9° | 118.8° |
| N3 | C14 | F1 | 116.3° | 118.8° |
| N2 | C15 | C16 | 114.1° | 109.5° |
| N2 | C15 | H151 | 110.5° | 109.5° |
| N2 | C15 | H152 | 110.5° | 109.5° |
| C16 | C15 | H151 | 110.5° | 109.5° |
| C16 | C15 | H152 | 110.5° | 109.4° |
| C15 | C16 | C17 | 113.3° | 109.5° |
| C15 | C16 | H161 | 110.8° | 109.6° |
| C15 | C16 | H162 | 110.8° | 109.4° |
| H151 | C15 | H152 | 99.8° | 109.4° |
| C17 | C16 | H161 | 110.8° | 109.4° |
| C17 | C16 | H162 | 110.8° | 109.5° |
| C16 | C17 | C18 | 114.5° | 109.5° |
| C16 | C17 | H171 | 110.4° | 109.5° |
| C16 | C17 | H172 | 110.4° | 109.5° |
| H161 | C16 | H162 | 99.5° | 109.5° |
| C18 | C17 | H171 | 110.4° | 109.5° |
| C18 | C17 | H172 | 110.4° | 109.5° |
| C17 | C18 | H181 | 114.5° | 109.5° |
| C17 | C18 | H182 | 110.4° | 109.5° |
| C17 | C18 | H183 | 110.4° | 109.5° |
| H171 | C17 | H172 | 99.8° | 109.5° |
| H181 | C18 | H182 | 110.4° | 109.5° |
| H181 | C18 | H183 | 110.4° | 109.4° |
| H182 | C18 | H183 | 99.8° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O20 | C19 | H191 | H192 | 125.3° | 120.0° |
| O20 | C19 | H191 | H193 | 125.3° | 120.0° |
| O20 | C19 | H192 | H193 | 112.0° | 120.0° |
| C19 | O20 | C6 | C5 | 10.1° | 0.0° |
| C19 | O20 | C6 | C1 | 171.7° | 179.5° |
| H191 | C19 | H192 | H193 | 112.0° | 120.0° |
| H191 | C19 | O20 | C6 | 180.0° | 180.0° |
| H192 | C19 | O20 | C6 | 54.7° | 60.0° |
| H193 | C19 | O20 | C6 | 54.7° | 60.0° |
| C6 | C5 | C4 | H5 | 180.0° | 179.7° |
| C5 | C6 | O20 | C1 | 178.3° | 179.5° |
| C6 | C5 | C4 | C3 | 1.1° | 0.3° |
| C6 | C5 | C4 | H4 | 178.9° | 179.8° |
| C5 | C6 | C1 | C2 | 0.8° | 0.5° |
| C5 | C6 | C1 | C9 | 179.0° | 179.8° |
| C4 | C5 | C6 | O20 | 178.8° | 179.9° |
| C4 | C5 | C6 | C1 | 0.6° | 0.6° |
| C5 | C4 | C3 | H4 | 180.0° | 179.9° |
| C5 | C4 | C3 | O2 | 179.6° | 179.9° |
| C5 | C4 | C3 | C2 | 2.5° | 0.0° |
| H5 | C5 | C6 | O20 | 1.2° | 0.2° |
| H5 | C5 | C6 | C1 | 179.4° | 179.7° |
| H5 | C5 | C4 | C3 | 178.9° | 180.0° |
| H5 | C5 | C4 | H4 | 1.1° | 0.0° |
| O20 | C6 | C1 | C2 | 179.1° | 180.0° |
| O20 | C6 | C1 | C9 | 0.7° | 0.3° |
| C6 | C1 | C2 | C3 | 0.6° | 0.2° |
| C6 | C1 | C2 | C9 | 179.8° | 179.7° |
| C6 | C1 | C2 | H2 | 179.4° | 179.7° |
| C6 | C1 | C9 | C10 | 148.9° | 80.5° |
| C6 | C1 | C9 | H9C1 | 23.6° | 159.5° |
| C6 | C1 | C9 | H9C2 | 85.8° | 39.5° |
| C4 | C3 | O2 | C2 | 177.3° | 179.9° |
| C4 | C3 | O2 | C8 | 0.5° | 0.0° |
| C4 | C3 | C2 | C1 | 2.3° | 0.1° |
| C4 | C3 | C2 | H2 | 177.7° | 180.0° |
| H4 | C4 | C3 | O2 | 0.3° | 0.0° |
| H4 | C4 | C3 | C2 | 177.5° | 179.9° |
| C3 | O2 | C8 | H8C1 | 180.0° | 179.9° |
| C3 | O2 | C8 | H8C2 | 54.7° | 59.9° |
| C3 | O2 | C8 | H8C3 | 54.7° | 60.0° |
| O2 | C3 | C2 | C1 | 179.5° | 180.0° |
| O2 | C3 | C2 | H2 | 0.5° | 0.1° |
| C2 | C3 | O2 | C8 | 177.8° | 179.9° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | C9 | 179.6° | 179.9° |
| O2 | C8 | H8C1 | H8C2 | 125.3° | 120.0° |
| O2 | C8 | H8C1 | H8C3 | 125.3° | 120.0° |
| O2 | C8 | H8C2 | H8C3 | 112.5° | 119.9° |
| H8C1 | C8 | H8C2 | H8C3 | 112.6° | 120.1° |
| C2 | C1 | C9 | C10 | 31.3° | 99.9° |
| C2 | C1 | C9 | H9C1 | 156.6° | 20.1° |
| C2 | C1 | C9 | H9C2 | 93.9° | 140.2° |
| H2 | C2 | C1 | C9 | 0.4° | 0.0° |
| C1 | C9 | C10 | H9C1 | 125.3° | 120.0° |
| C1 | C9 | C10 | H9C2 | 125.3° | 120.0° |
| C1 | C9 | H9C1 | H9C2 | 117.7° | 120.1° |
| C1 | C9 | C10 | N1 | 99.6° | 84.4° |
| C1 | C9 | C10 | N2 | 78.7° | 95.7° |
| C10 | C9 | H9C1 | H9C2 | 117.8° | 119.9° |
| C9 | C10 | N1 | N2 | 178.5° | 180.0° |
| C9 | C10 | N1 | C11 | 178.7° | 179.9° |
| C9 | C10 | N2 | C12 | 177.2° | 179.7° |
| C9 | C10 | N2 | C15 | 1.8° | 0.0° |
| H9C1 | C9 | C10 | N1 | 135.1° | 155.6° |
| H9C1 | C9 | C10 | N2 | 46.6° | 24.4° |
| H9C2 | C9 | C10 | N1 | 25.6° | 35.6° |
| H9C2 | C9 | C10 | N2 | 156.0° | 144.3° |
| C10 | N1 | C11 | C13 | 176.7° | 180.0° |
| C10 | N1 | C11 | C12 | 1.7° | 0.2° |
| N1 | C10 | N2 | C12 | 1.4° | 0.2° |
| N1 | C10 | N2 | C15 | 176.8° | 180.0° |
| N2 | C10 | N1 | C11 | 0.2° | 0.0° |
| C10 | N2 | C12 | C11 | 2.5° | 0.3° |
| C10 | N2 | C12 | N4 | 179.6° | 179.6° |
| C10 | N2 | C12 | C15 | 175.3° | 179.7° |
| C10 | N2 | C15 | C16 | 108.2° | 91.9° |
| C10 | N2 | C15 | H151 | 126.5° | 28.2° |
| C10 | N2 | C15 | H152 | 17.1° | 148.1° |
| N1 | C11 | C13 | C12 | 178.2° | 179.8° |
| N1 | C11 | C13 | N5 | 1.0° | 0.0° |
| N1 | C11 | C13 | N3 | 179.3° | 180.0° |
| N1 | C11 | C12 | N4 | 179.1° | 179.7° |
| N1 | C11 | C12 | N2 | 2.7° | 0.3° |
| C11 | C13 | N5 | N3 | 178.3° | 180.0° |
| C11 | C13 | N5 | H5N1 | 180.0° | 180.0° |
| C11 | C13 | N5 | H5N2 | 1.7° | 0.1° |
| C13 | C11 | C12 | N4 | 2.2° | 0.4° |
| C13 | C11 | C12 | N2 | 176.0° | 179.9° |
| C11 | C13 | N3 | C14 | 1.2° | 0.0° |
| C12 | C11 | C13 | N5 | 179.2° | 179.7° |
| C12 | C11 | C13 | N3 | 2.5° | 0.2° |
| C11 | C12 | N4 | N2 | 177.8° | 179.2° |
| C11 | C12 | N4 | C14 | 0.7° | 0.4° |
| C11 | C12 | N2 | C15 | 177.7° | 179.9° |
| C13 | N5 | H5N1 | H5N2 | 178.3° | 179.9° |
| N5 | C13 | N3 | C14 | 179.6° | 180.0° |
| N3 | C13 | N5 | H5N1 | 1.7° | 0.1° |
| N3 | C13 | N5 | H5N2 | 180.0° | 180.0° |
| C13 | N3 | C14 | N4 | 0.3° | 0.0° |
| C13 | N3 | C14 | F1 | 179.5° | 180.0° |
| C12 | N4 | C14 | N3 | 0.6° | 0.2° |
| C12 | N4 | C14 | F1 | 179.2° | 179.7° |
| N4 | C12 | N2 | C15 | 4.3° | 0.6° |
| N2 | C12 | N4 | C14 | 177.1° | 179.6° |
| C12 | N2 | C15 | C16 | 77.3° | 88.4° |
| C12 | N2 | C15 | H151 | 47.9° | 151.6° |
| C12 | N2 | C15 | H152 | 157.4° | 31.6° |
| N4 | C14 | N3 | F1 | 179.8° | 179.9° |
| N2 | C15 | C16 | H151 | 125.3° | 120.1° |
| N2 | C15 | C16 | H152 | 125.3° | 120.0° |
| N2 | C15 | H151 | H152 | 116.4° | 120.0° |
| N2 | C15 | C16 | C17 | 83.7° | 174.8° |
| N2 | C15 | C16 | H161 | 41.6° | 65.2° |
| N2 | C15 | C16 | H162 | 151.1° | 54.8° |
| C16 | C15 | H151 | H152 | 116.3° | 120.0° |
| C15 | C16 | C17 | H161 | 125.3° | 120.1° |
| C15 | C16 | C17 | H162 | 125.3° | 119.9° |
| C15 | C16 | H161 | H162 | 116.7° | 120.0° |
| C15 | C16 | C17 | C18 | 57.4° | 179.9° |
| C15 | C16 | C17 | H171 | 67.9° | 60.0° |
| C15 | C16 | C17 | H172 | 177.3° | 60.1° |
| H151 | C15 | C16 | C17 | 151.1° | 54.7° |
| H151 | C15 | C16 | H161 | 83.6° | 174.8° |
| H151 | C15 | C16 | H162 | 25.8° | 65.2° |
| H152 | C15 | C16 | C17 | 41.6° | 65.2° |
| H152 | C15 | C16 | H161 | 166.9° | 54.8° |
| H152 | C15 | C16 | H162 | 83.6° | 174.8° |
| C17 | C16 | H161 | H162 | 116.6° | 120.0° |
| C16 | C17 | C18 | H171 | 125.3° | 120.0° |
| C16 | C17 | C18 | H172 | 125.3° | 120.0° |
| C16 | C17 | H171 | H172 | 116.2° | 120.0° |
| C16 | C17 | C18 | H181 | 180.0° | 180.0° |
| C16 | C17 | C18 | H182 | 54.7° | 60.0° |
| C16 | C17 | C18 | H183 | 54.7° | 60.0° |
| H161 | C16 | C17 | C18 | 177.3° | 60.0° |
| H161 | C16 | C17 | H171 | 57.4° | 180.0° |
| H161 | C16 | C17 | H172 | 52.0° | 60.0° |
| H162 | C16 | C17 | C18 | 67.9° | 60.0° |
| H162 | C16 | C17 | H171 | 166.9° | 60.0° |
| H162 | C16 | C17 | H172 | 57.4° | 180.0° |
| C18 | C17 | H171 | H172 | 116.2° | 120.0° |
| C17 | C18 | H181 | H182 | 125.3° | 120.1° |
| C17 | C18 | H181 | H183 | 125.3° | 120.0° |
| C17 | C18 | H182 | H183 | 116.2° | 120.0° |
| H171 | C17 | C18 | H181 | 54.7° | 60.0° |
| H171 | C17 | C18 | H182 | NaN° | 60.0° |
| H171 | C17 | C18 | H183 | 70.6° | 180.0° |
| H172 | C17 | C18 | H181 | 54.7° | 60.0° |
| H172 | C17 | C18 | H182 | 70.6° | 180.0° |
| H172 | C17 | C18 | H183 | 180.0° | 60.0° |
| H181 | C18 | H182 | H183 | 116.2° | 119.9° |
