PU7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | O20 | sing | 1.43Å | 1.46Å | |
| C19 | H191 | sing | 1.09Å | 1.12Å | |
| C19 | H192 | sing | 1.09Å | 1.12Å | |
| C19 | H193 | sing | 1.09Å | 1.11Å | |
| C5 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| O20 | C6 | sing | 1.36Å | 1.40Å | |
| C6 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C3 | O2 | sing | 1.36Å | 1.42Å | |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| O2 | C8 | sing | 1.43Å | 1.42Å | |
| C8 | H8C1 | sing | 1.09Å | 1.12Å | |
| 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 | 1.52Å | |
| C9 | H9C1 | sing | 1.09Å | 1.12Å | |
| C9 | H9C2 | sing | 1.09Å | 1.11Å | |
| C10 | N1 | doub | 1.30Å | 1.34Å | Aromatic |
| C10 | N2 | sing | 1.36Å | 1.32Å | Aromatic |
| N1 | C11 | sing | 1.35Å | 1.35Å | Aromatic |
| C11 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.38Å | Aromatic |
| C13 | N5 | sing | 1.38Å | 1.43Å | |
| C13 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| N5 | H5N1 | sing | 0.97Å | 1.02Å | |
| N5 | H5N2 | sing | 0.97Å | 1.02Å | |
| C12 | N4 | doub | 1.33Å | 1.33Å | Aromatic |
| C12 | N2 | sing | 1.37Å | 1.30Å | Aromatic |
| N4 | C14 | sing | 1.32Å | 1.36Å | Aromatic |
| C14 | N3 | doub | 1.32Å | 1.45Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| N2 | C15 | sing | 1.46Å | 1.48Å | |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.11Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C16 | H161 | sing | 1.09Å | 1.11Å | |
| C16 | H162 | sing | 1.09Å | 1.12Å | |
| C17 | C18 | sing | 1.53Å | 1.56Å | |
| C17 | H171 | sing | 1.09Å | 1.11Å | |
| C17 | H172 | sing | 1.09Å | 1.12Å | |
| C18 | H181 | sing | 1.09Å | 1.11Å | |
| C18 | H182 | sing | 1.09Å | 1.11Å | |
| C18 | H183 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O20 | C19 | H191 | 120.1° | 109.6° |
| O20 | C19 | H192 | 108.4° | 109.5° |
| O20 | C19 | H193 | 108.4° | 109.5° |
| C19 | O20 | C6 | 120.2° | 106.8° |
| H191 | C19 | H192 | 108.4° | 109.4° |
| H191 | C19 | H193 | 108.4° | 109.5° |
| H192 | C19 | H193 | 101.6° | 109.4° |
| C6 | C5 | C4 | 118.6° | 120.0° |
| C6 | C5 | H5 | 120.7° | 120.0° |
| C5 | C6 | O20 | 118.1° | 120.0° |
| C5 | C6 | C1 | 122.3° | 120.0° |
| C4 | C5 | H5 | 120.7° | 120.0° |
| C5 | C4 | C3 | 117.7° | 120.0° |
| C5 | C4 | H4 | 121.1° | 120.0° |
| O20 | C6 | C1 | 119.6° | 120.0° |
| C6 | C1 | C2 | 118.2° | 120.0° |
| C6 | C1 | C9 | 124.1° | 120.0° |
| C3 | C4 | H4 | 121.2° | 119.9° |
| C4 | C3 | O2 | 122.8° | 120.0° |
| C4 | C3 | C2 | 123.1° | 119.9° |
| O2 | C3 | C2 | 114.0° | 120.1° |
| C3 | O2 | C8 | 123.3° | 106.8° |
| C3 | C2 | C1 | 120.0° | 120.1° |
| C3 | C2 | H2 | 120.0° | 119.9° |
| O2 | C8 | H8C1 | 123.3° | 109.5° |
| O2 | C8 | H8C2 | 107.3° | 109.4° |
| O2 | C8 | H8C3 | 107.3° | 109.5° |
| H8C1 | C8 | H8C2 | 107.3° | 109.4° |
| H8C1 | C8 | H8C3 | 107.3° | 109.5° |
| H8C2 | C8 | H8C3 | 102.5° | 109.5° |
| C1 | C2 | H2 | 120.0° | 120.0° |
| C2 | C1 | C9 | 117.7° | 120.0° |
| C1 | C9 | C10 | 116.7° | 109.5° |
| C1 | C9 | H9C1 | 109.6° | 109.4° |
| C1 | C9 | H9C2 | 109.6° | 109.5° |
| C10 | C9 | H9C1 | 109.6° | 109.5° |
| C10 | C9 | H9C2 | 109.6° | 109.5° |
| C9 | C10 | N1 | 127.1° | 125.0° |
| C9 | C10 | N2 | 122.6° | 125.0° |
| H9C1 | C9 | H9C2 | 100.6° | 109.5° |
| N1 | C10 | N2 | 110.2° | 110.0° |
| C10 | N1 | C11 | 105.3° | 109.5° |
| C10 | N2 | C12 | 109.1° | 107.5° |
| C10 | N2 | C15 | 121.3° | 126.3° |
| N1 | C11 | C13 | 132.0° | 134.7° |
| N1 | C11 | C12 | 108.5° | 107.1° |
| C13 | C11 | C12 | 119.4° | 118.2° |
| C11 | C13 | N5 | 123.5° | 120.8° |
| C11 | C13 | N3 | 120.3° | 118.5° |
| C11 | C12 | N4 | 123.5° | 119.1° |
| C11 | C12 | N2 | 106.9° | 106.0° |
| N5 | C13 | N3 | 116.2° | 120.8° |
| C13 | N5 | H5N1 | 123.5° | 120.1° |
| C13 | N5 | H5N2 | 116.2° | 120.0° |
| C13 | N3 | C14 | 116.7° | 121.2° |
| H5N1 | N5 | H5N2 | 120.3° | 119.9° |
| N4 | C12 | N2 | 129.6° | 134.9° |
| C12 | N4 | C14 | 116.9° | 120.6° |
| C12 | N2 | C15 | 129.6° | 126.2° |
| N4 | C14 | N3 | 123.0° | 122.5° |
| N4 | C14 | H14 | 118.5° | 118.8° |
| N3 | C14 | H14 | 118.5° | 118.8° |
| N2 | C15 | C16 | 115.1° | 109.5° |
| N2 | C15 | H151 | 110.2° | 109.4° |
| N2 | C15 | H152 | 110.2° | 109.5° |
| C16 | C15 | H151 | 110.2° | 109.5° |
| C16 | C15 | H152 | 110.2° | 109.5° |
| C15 | C16 | C17 | 122.6° | 109.5° |
| C15 | C16 | H161 | 107.6° | 109.5° |
| C15 | C16 | H162 | 107.6° | 109.4° |
| H151 | C15 | H152 | 100.1° | 109.4° |
| C17 | C16 | H161 | 107.5° | 109.5° |
| C17 | C16 | H162 | 107.6° | 109.5° |
| C16 | C17 | C18 | 124.6° | 109.5° |
| C16 | C17 | H171 | 106.9° | 109.5° |
| C16 | C17 | H172 | 106.9° | 109.5° |
| H161 | C16 | H162 | 102.3° | 109.5° |
| C18 | C17 | H171 | 106.8° | 109.5° |
| C18 | C17 | H172 | 106.8° | 109.5° |
| C17 | C18 | H181 | 124.6° | 109.5° |
| C17 | C18 | H182 | 106.8° | 109.5° |
| C17 | C18 | H183 | 106.8° | 109.5° |
| H171 | C17 | H172 | 102.8° | 109.5° |
| H181 | C18 | H182 | 106.9° | 109.4° |
| H181 | C18 | H183 | 106.9° | 109.5° |
| H182 | C18 | H183 | 102.8° | 109.5° |
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 | 125.2° | 120.2° |
| O20 | C19 | H192 | H193 | 114.0° | 120.0° |
| C19 | O20 | C6 | C5 | 27.2° | 0.0° |
| C19 | O20 | C6 | C1 | 151.3° | 179.5° |
| H191 | C19 | H192 | H193 | 114.0° | 120.0° |
| H191 | C19 | O20 | C6 | 180.0° | 180.0° |
| H192 | C19 | O20 | C6 | 54.7° | 60.0° |
| H193 | C19 | O20 | C6 | 54.8° | 59.9° |
| C6 | C5 | C4 | H5 | 180.0° | 179.7° |
| C5 | C6 | O20 | C1 | 178.5° | 179.4° |
| C6 | C5 | C4 | C3 | 0.5° | 0.3° |
| C6 | C5 | C4 | H4 | 179.6° | 179.8° |
| C5 | C6 | C1 | C2 | 0.5° | 0.5° |
| C5 | C6 | C1 | C9 | 179.7° | 179.7° |
| C4 | C5 | C6 | O20 | 179.6° | 180.0° |
| C4 | C5 | C6 | C1 | 1.1° | 0.6° |
| C5 | C4 | C3 | H4 | 180.0° | 179.9° |
| C5 | C4 | C3 | O2 | 179.5° | 180.0° |
| C5 | C4 | C3 | C2 | 2.8° | 0.0° |
| H5 | C5 | C6 | O20 | 0.4° | 0.3° |
| H5 | C5 | C6 | C1 | 178.9° | 179.7° |
| H5 | C5 | C4 | C3 | 179.5° | 180.0° |
| H5 | C5 | C4 | H4 | 0.5° | 0.0° |
| O20 | C6 | C1 | C2 | 179.0° | 180.0° |
| O20 | C6 | C1 | C9 | 1.2° | 0.3° |
| C6 | C1 | C2 | C3 | 1.7° | 0.2° |
| C6 | C1 | C2 | C9 | 179.8° | 179.7° |
| C6 | C1 | C2 | H2 | 178.3° | 179.7° |
| C6 | C1 | C9 | C10 | 151.3° | 80.5° |
| C6 | C1 | C9 | H9C1 | 26.1° | 159.6° |
| C6 | C1 | C9 | H9C2 | 83.4° | 39.6° |
| C4 | C3 | O2 | C2 | 177.0° | 180.0° |
| C4 | C3 | O2 | C8 | 7.7° | 0.1° |
| C4 | C3 | C2 | C1 | 3.4° | 0.0° |
| C4 | C3 | C2 | H2 | 176.6° | 180.0° |
| H4 | C4 | C3 | O2 | 0.6° | 0.1° |
| H4 | C4 | C3 | C2 | 177.3° | 179.9° |
| C3 | O2 | C8 | H8C1 | 180.0° | 180.0° |
| C3 | O2 | C8 | H8C2 | 54.7° | 60.1° |
| C3 | O2 | C8 | H8C3 | 54.8° | 60.0° |
| O2 | C3 | C2 | C1 | 179.6° | 180.0° |
| O2 | C3 | C2 | H2 | 0.4° | 0.0° |
| C2 | C3 | O2 | C8 | 175.3° | 179.9° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | C9 | 178.2° | 180.0° |
| O2 | C8 | H8C1 | H8C2 | 125.3° | 119.9° |
| O2 | C8 | H8C1 | H8C3 | 125.2° | 120.1° |
| O2 | C8 | H8C2 | H8C3 | 112.8° | 120.0° |
| H8C1 | C8 | H8C2 | H8C3 | 112.8° | 120.0° |
| C2 | C1 | C9 | C10 | 28.9° | 99.8° |
| C2 | C1 | C9 | H9C1 | 154.1° | 20.2° |
| C2 | C1 | C9 | H9C2 | 96.4° | 140.1° |
| H2 | C2 | C1 | C9 | 1.9° | 0.0° |
| C1 | C9 | C10 | H9C1 | 125.3° | 120.0° |
| C1 | C9 | C10 | H9C2 | 125.3° | 120.0° |
| C1 | C9 | H9C1 | H9C2 | 115.4° | 120.0° |
| C1 | C9 | C10 | N1 | 98.4° | 84.4° |
| C1 | C9 | C10 | N2 | 78.5° | 95.6° |
| C10 | C9 | H9C1 | H9C2 | 115.4° | 120.1° |
| C9 | C10 | N1 | N2 | 177.1° | 180.0° |
| C9 | C10 | N1 | C11 | 178.2° | 180.0° |
| C9 | C10 | N2 | C12 | 178.3° | 179.7° |
| C9 | C10 | N2 | C15 | 1.4° | 0.0° |
| H9C1 | C9 | C10 | N1 | 136.4° | 155.6° |
| H9C1 | C9 | C10 | N2 | 46.8° | 24.3° |
| H9C2 | C9 | C10 | N1 | 26.9° | 35.6° |
| H9C2 | C9 | C10 | N2 | 156.3° | 144.4° |
| C10 | N1 | C11 | C13 | 176.9° | 180.0° |
| C10 | N1 | C11 | C12 | 0.8° | 0.2° |
| N1 | C10 | N2 | C12 | 1.0° | 0.2° |
| N1 | C10 | N2 | C15 | 178.7° | 180.0° |
| N2 | C10 | N1 | C11 | 1.1° | 0.0° |
| C10 | N2 | C12 | C11 | 0.4° | 0.4° |
| C10 | N2 | C12 | N4 | 178.3° | 179.5° |
| C10 | N2 | C12 | C15 | 179.7° | 179.8° |
| C10 | N2 | C15 | C16 | 101.6° | 91.9° |
| C10 | N2 | C15 | H151 | 133.2° | 28.1° |
| C10 | N2 | C15 | H152 | 23.7° | 148.1° |
| N1 | C11 | C13 | C12 | 177.6° | 179.7° |
| N1 | C11 | C13 | N5 | 0.0° | 0.0° |
| N1 | C11 | C13 | N3 | 178.6° | 179.9° |
| N1 | C11 | C12 | N4 | 177.8° | 179.7° |
| N1 | C11 | C12 | N2 | 0.2° | 0.4° |
| C11 | C13 | N5 | N3 | 178.6° | 179.9° |
| C11 | C13 | N5 | H5N1 | 180.0° | 179.9° |
| C11 | C13 | N5 | H5N2 | 1.4° | 0.1° |
| C13 | C11 | C12 | N4 | 4.1° | 0.5° |
| C13 | C11 | C12 | N2 | 177.8° | 179.8° |
| C11 | C13 | N3 | C14 | 3.9° | 0.0° |
| C12 | C11 | C13 | N5 | 177.6° | 179.7° |
| C12 | C11 | C13 | N3 | 3.8° | 0.2° |
| C11 | C12 | N4 | N2 | 177.5° | 179.1° |
| C11 | C12 | N4 | C14 | 4.4° | 0.5° |
| C11 | C12 | N2 | C15 | 179.2° | 179.9° |
| C13 | N5 | H5N1 | H5N2 | 178.6° | 179.9° |
| N5 | C13 | N3 | C14 | 177.5° | 180.0° |
| N3 | C13 | N5 | H5N1 | 1.4° | 0.2° |
| N3 | C13 | N5 | H5N2 | 180.0° | 180.0° |
| C13 | N3 | C14 | N4 | 4.4° | 0.0° |
| C13 | N3 | C14 | H14 | 175.6° | 179.9° |
| C12 | N4 | C14 | N3 | 4.5° | 0.3° |
| C12 | N4 | C14 | H14 | 175.5° | 179.8° |
| N4 | C12 | N2 | C15 | 1.4° | 0.7° |
| N2 | C12 | N4 | C14 | 178.1° | 179.6° |
| C12 | N2 | C15 | C16 | 78.8° | 88.4° |
| C12 | N2 | C15 | H151 | 46.5° | 151.6° |
| C12 | N2 | C15 | H152 | 156.0° | 31.6° |
| N4 | C14 | N3 | H14 | 180.0° | 180.0° |
| N2 | C15 | C16 | H151 | 125.3° | 120.0° |
| N2 | C15 | C16 | H152 | 125.3° | 120.0° |
| N2 | C15 | H151 | H152 | 116.0° | 120.0° |
| N2 | C15 | C16 | C17 | 84.0° | 174.8° |
| N2 | C15 | C16 | H161 | 41.2° | 65.2° |
| N2 | C15 | C16 | H162 | 150.7° | 54.8° |
| C16 | C15 | H151 | H152 | 116.0° | 120.0° |
| C15 | C16 | C17 | H161 | 125.2° | 120.0° |
| C15 | C16 | C17 | H162 | 125.3° | 119.9° |
| C15 | C16 | H161 | H162 | 113.1° | 120.0° |
| C15 | C16 | C17 | C18 | 55.9° | NaN° |
| C15 | C16 | C17 | H171 | 69.4° | 60.0° |
| C15 | C16 | C17 | H172 | 178.9° | 60.0° |
| H151 | C15 | C16 | C17 | 150.7° | 54.8° |
| H151 | C15 | C16 | H161 | 84.1° | 174.8° |
| H151 | C15 | C16 | H162 | 25.4° | 65.2° |
| H152 | C15 | C16 | C17 | 41.2° | 65.2° |
| H152 | C15 | C16 | H161 | 166.5° | 54.8° |
| H152 | C15 | C16 | H162 | 84.0° | 174.8° |
| C17 | C16 | H161 | H162 | 113.1° | 120.0° |
| C16 | C17 | C18 | H171 | 125.3° | 120.0° |
| C16 | C17 | C18 | H172 | 125.3° | 120.0° |
| C16 | C17 | H171 | H172 | 112.3° | 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 | 178.9° | 60.0° |
| H161 | C16 | C17 | H171 | 55.9° | 180.0° |
| H161 | C16 | C17 | H172 | 53.6° | 60.0° |
| H162 | C16 | C17 | C18 | 69.4° | 60.1° |
| H162 | C16 | C17 | H171 | 165.3° | 59.9° |
| H162 | C16 | C17 | H172 | 55.9° | 179.9° |
| C18 | C17 | H171 | H172 | 112.3° | 120.0° |
| C17 | C18 | H181 | H182 | 125.3° | 120.0° |
| C17 | C18 | H181 | H183 | 125.3° | 120.0° |
| C17 | C18 | H182 | H183 | 112.3° | 120.0° |
| H171 | C17 | C18 | H181 | 54.7° | 60.0° |
| H171 | C17 | C18 | H182 | 180.0° | 60.0° |
| H171 | C17 | C18 | H183 | 70.6° | NaN° |
| 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 | 112.3° | 120.0° |
