PUX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C18 | H181 | sing | 1.09Å | 1.12Å | |
| C18 | H182 | sing | 1.09Å | 1.11Å | |
| C18 | H183 | sing | 1.09Å | 1.12Å | |
| C17 | C16 | sing | 1.53Å | 1.54Å | |
| C17 | H171 | sing | 1.09Å | 1.12Å | |
| C17 | H172 | sing | 1.09Å | 1.11Å | |
| C16 | C15 | sing | 1.53Å | 1.54Å | |
| C16 | H161 | sing | 1.09Å | 1.12Å | |
| 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 | 1.12Å | |
| N2 | C12 | sing | 1.37Å | 1.37Å | Aromatic |
| N2 | C10 | sing | 1.36Å | 1.44Å | Aromatic |
| C12 | N4 | doub | 1.33Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| N4 | C14 | sing | 1.32Å | 1.35Å | Aromatic |
| C14 | N3 | doub | 1.32Å | 1.36Å | Aromatic |
| C14 | F | sing | 1.35Å | 1.67Å | |
| N3 | C13 | sing | 1.33Å | 1.39Å | Aromatic |
| C11 | C13 | doub | 1.40Å | 1.38Å | Aromatic |
| C11 | N1 | sing | 1.35Å | 1.35Å | Aromatic |
| C13 | N5 | sing | 1.38Å | 1.38Å | |
| N5 | H5N1 | sing | 0.97Å | 1.02Å | |
| N5 | H5N2 | sing | 0.97Å | 1.02Å | |
| N1 | C10 | doub | 1.30Å | 1.41Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.59Å | |
| C9 | C1 | sing | 1.51Å | 1.52Å | |
| C9 | H9C1 | sing | 1.09Å | 1.12Å | |
| C9 | H9C2 | sing | 1.09Å | 1.11Å | |
| C1 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C5 | O3 | sing | 1.37Å | 1.38Å | |
| C5 | C4 | doub | 1.39Å | 1.36Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.44Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| O3 | C7 | sing | 1.44Å | 1.41Å | |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | O1 | sing | 1.37Å | 1.33Å | |
| O1 | C7 | sing | 1.44Å | 1.42Å | |
| C7 | H7C1 | sing | 1.09Å | 1.11Å | |
| C7 | H7C2 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C18 | H181 | 115.9° | 109.5° |
| C17 | C18 | H182 | 109.9° | 109.5° |
| C17 | C18 | H183 | 109.9° | 109.5° |
| C18 | C17 | C16 | 115.9° | 109.5° |
| C18 | C17 | H171 | 109.9° | 109.5° |
| C18 | C17 | H172 | 109.9° | 109.4° |
| H181 | C18 | H182 | 109.9° | 109.5° |
| H181 | C18 | H183 | 109.9° | 109.5° |
| H182 | C18 | H183 | 100.3° | 109.4° |
| C16 | C17 | H171 | 109.9° | 109.5° |
| C16 | C17 | H172 | 109.9° | 109.4° |
| C17 | C16 | C15 | 119.1° | 109.5° |
| C17 | C16 | H161 | 108.7° | 109.5° |
| C17 | C16 | H162 | 108.7° | 109.4° |
| H171 | C17 | H172 | 100.3° | 109.4° |
| C15 | C16 | H161 | 108.7° | 109.5° |
| C15 | C16 | H162 | 108.7° | 109.4° |
| C16 | C15 | N2 | 118.8° | 109.5° |
| C16 | C15 | H151 | 108.9° | 109.5° |
| C16 | C15 | H152 | 108.8° | 109.5° |
| H161 | C16 | H162 | 101.3° | 109.5° |
| N2 | C15 | H151 | 108.8° | 109.5° |
| N2 | C15 | H152 | 108.8° | 109.5° |
| C15 | N2 | C12 | 125.1° | 126.3° |
| C15 | N2 | C10 | 128.8° | 126.2° |
| H151 | C15 | H152 | 101.2° | 109.4° |
| C12 | N2 | C10 | 106.1° | 107.5° |
| N2 | C12 | N4 | 129.0° | 134.9° |
| N2 | C12 | C11 | 109.7° | 106.0° |
| N2 | C10 | N1 | 107.4° | 109.9° |
| N2 | C10 | C9 | 127.0° | 125.0° |
| N4 | C12 | C11 | 121.3° | 119.0° |
| C12 | N4 | C14 | 123.4° | 120.7° |
| C12 | C11 | C13 | 117.1° | 118.2° |
| C12 | C11 | N1 | 108.2° | 107.1° |
| N4 | C14 | N3 | 113.0° | 122.4° |
| N4 | C14 | F | 134.5° | 118.8° |
| N3 | C14 | F | 112.0° | 118.8° |
| C14 | N3 | C13 | 128.4° | 121.2° |
| N3 | C13 | C11 | 116.8° | 118.5° |
| N3 | C13 | N5 | 121.1° | 120.7° |
| C13 | C11 | N1 | 134.7° | 134.6° |
| C11 | C13 | N5 | 122.1° | 120.8° |
| C11 | N1 | C10 | 108.6° | 109.5° |
| C13 | N5 | H5N1 | 122.0° | 120.0° |
| C13 | N5 | H5N2 | 121.1° | 120.0° |
| H5N1 | N5 | H5N2 | 116.9° | 120.0° |
| N1 | C10 | C9 | 125.6° | 125.0° |
| C10 | C9 | C1 | 108.7° | 109.5° |
| C10 | C9 | H9C1 | 112.5° | 109.5° |
| C10 | C9 | H9C2 | 112.5° | 109.5° |
| C1 | C9 | H9C1 | 112.5° | 109.5° |
| C1 | C9 | H9C2 | 112.5° | 109.5° |
| C9 | C1 | C6 | 121.0° | 120.0° |
| C9 | C1 | C2 | 117.4° | 119.9° |
| H9C1 | C9 | H9C2 | 98.0° | 109.4° |
| C6 | C1 | C2 | 121.5° | 120.1° |
| C1 | C6 | C5 | 115.4° | 120.0° |
| C1 | C6 | H6 | 122.3° | 119.9° |
| C1 | C2 | C3 | 122.6° | 120.2° |
| C1 | C2 | H2 | 118.7° | 119.9° |
| C5 | C6 | H6 | 122.3° | 120.1° |
| C6 | C5 | O3 | 130.7° | 131.5° |
| C6 | C5 | C4 | 122.8° | 119.9° |
| O3 | C5 | C4 | 106.6° | 108.6° |
| C5 | O3 | C7 | 112.1° | 105.5° |
| C5 | C4 | C3 | 124.1° | 119.8° |
| C5 | C4 | O1 | 107.3° | 108.7° |
| C3 | C2 | H2 | 118.7° | 119.9° |
| C2 | C3 | C4 | 113.5° | 120.0° |
| C2 | C3 | H3 | 123.2° | 120.0° |
| O3 | C7 | O1 | 99.3° | 103.7° |
| O3 | C7 | H7C1 | 116.2° | 110.6° |
| O3 | C7 | H7C2 | 116.1° | 110.6° |
| C4 | C3 | H3 | 123.2° | 120.0° |
| C3 | C4 | O1 | 128.5° | 131.5° |
| C4 | O1 | C7 | 114.1° | 105.5° |
| O1 | C7 | H7C1 | 116.1° | 110.5° |
| O1 | C7 | H7C2 | 116.1° | 110.6° |
| H7C1 | C7 | H7C2 | 94.3° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C18 | H181 | H182 | 125.3° | 120.0° |
| C17 | C18 | H181 | H183 | 125.3° | 120.0° |
| C17 | C18 | H182 | H183 | 115.7° | 120.0° |
| C18 | C17 | C16 | H171 | 125.2° | 120.1° |
| C18 | C17 | C16 | H172 | 125.3° | 119.9° |
| C18 | C17 | H171 | H172 | 115.7° | 120.0° |
| C18 | C17 | C16 | C15 | 56.5° | 180.0° |
| C18 | C17 | C16 | H161 | 68.8° | 60.0° |
| C18 | C17 | C16 | H162 | 178.3° | 60.1° |
| H181 | C18 | H182 | H183 | 115.7° | 120.0° |
| H181 | C18 | C17 | C16 | 180.0° | 180.0° |
| H181 | C18 | C17 | H171 | 54.7° | 59.9° |
| H181 | C18 | C17 | H172 | 54.7° | 60.0° |
| H182 | C18 | C17 | C16 | 54.7° | 60.0° |
| H182 | C18 | C17 | H171 | 70.5° | 60.1° |
| H182 | C18 | C17 | H172 | 180.0° | 180.0° |
| H183 | C18 | C17 | C16 | 54.8° | 59.9° |
| H183 | C18 | C17 | H171 | NaN° | 180.0° |
| H183 | C18 | C17 | H172 | 70.5° | 60.0° |
| C16 | C17 | H171 | H172 | 115.7° | 119.9° |
| C17 | C16 | C15 | H161 | 125.2° | 120.1° |
| C17 | C16 | C15 | H162 | 125.3° | 119.9° |
| C17 | C16 | H161 | H162 | 114.5° | 120.0° |
| C17 | C16 | C15 | N2 | 78.7° | 180.0° |
| C17 | C16 | C15 | H151 | 46.5° | 59.9° |
| C17 | C16 | C15 | H152 | 156.1° | 60.0° |
| H171 | C17 | C16 | C15 | 178.3° | 59.9° |
| H171 | C17 | C16 | H161 | 56.5° | 180.0° |
| H171 | C17 | C16 | H162 | 53.0° | 60.0° |
| H172 | C17 | C16 | C15 | 68.8° | 60.1° |
| H172 | C17 | C16 | H161 | 166.0° | 60.0° |
| H172 | C17 | C16 | H162 | 56.5° | 180.0° |
| C15 | C16 | H161 | H162 | 114.4° | 120.0° |
| C16 | C15 | N2 | H151 | 125.3° | 120.0° |
| C16 | C15 | N2 | H152 | 125.2° | 120.0° |
| C16 | C15 | H151 | H152 | 114.6° | 120.0° |
| C16 | C15 | N2 | C12 | 85.0° | 90.2° |
| C16 | C15 | N2 | C10 | 96.2° | 90.0° |
| H161 | C16 | C15 | N2 | 156.0° | 60.0° |
| H161 | C16 | C15 | H151 | 78.7° | NaN° |
| H161 | C16 | C15 | H152 | 30.8° | 60.0° |
| H162 | C16 | C15 | N2 | 46.6° | 60.0° |
| H162 | C16 | C15 | H151 | 171.8° | 60.0° |
| H162 | C16 | C15 | H152 | 78.7° | 180.0° |
| N2 | C15 | H151 | H152 | 114.5° | 120.0° |
| C15 | N2 | C12 | C10 | 179.0° | 179.9° |
| C15 | N2 | C12 | N4 | 1.8° | 0.4° |
| C15 | N2 | C12 | C11 | 179.9° | 179.9° |
| C15 | N2 | C10 | N1 | 179.4° | 180.0° |
| C15 | N2 | C10 | C9 | 2.3° | 0.0° |
| H151 | C15 | N2 | C12 | 149.7° | 149.8° |
| H151 | C15 | N2 | C10 | 29.1° | 30.0° |
| H152 | C15 | N2 | C12 | 40.2° | 29.9° |
| H152 | C15 | N2 | C10 | 138.6° | 150.0° |
| N2 | C12 | N4 | C11 | 177.9° | 179.4° |
| N2 | C12 | N4 | C14 | 177.5° | 179.7° |
| N2 | C12 | C11 | C13 | 179.3° | 179.9° |
| N2 | C12 | C11 | N1 | 0.1° | 0.3° |
| C12 | N2 | C10 | N1 | 1.6° | 0.2° |
| C12 | N2 | C10 | C9 | 176.7° | 179.9° |
| C10 | N2 | C12 | N4 | 179.1° | 179.7° |
| C10 | N2 | C12 | C11 | 1.0° | 0.3° |
| N2 | C10 | N1 | C11 | 1.6° | 0.0° |
| N2 | C10 | N1 | C9 | 178.3° | 180.0° |
| N2 | C10 | C9 | C1 | 77.6° | 90.0° |
| N2 | C10 | C9 | H9C1 | 157.1° | 149.9° |
| N2 | C10 | C9 | H9C2 | 47.6° | 30.0° |
| C12 | N4 | C14 | N3 | 1.2° | 0.1° |
| C12 | N4 | C14 | F | 171.9° | 179.8° |
| N4 | C12 | C11 | C13 | 1.0° | 0.4° |
| N4 | C12 | C11 | N1 | 178.4° | 179.8° |
| C11 | C12 | N4 | C14 | 0.5° | 0.3° |
| C12 | C11 | C13 | N3 | 1.6° | 0.3° |
| C12 | C11 | C13 | N1 | 179.2° | 179.7° |
| C12 | C11 | C13 | N5 | 177.5° | 179.8° |
| C12 | C11 | N1 | C10 | 1.0° | 0.2° |
| N4 | C14 | N3 | F | 172.8° | 179.9° |
| N4 | C14 | N3 | C13 | 0.5° | 0.0° |
| C14 | N3 | C13 | C11 | 0.9° | 0.1° |
| C14 | N3 | C13 | N5 | 178.2° | 180.0° |
| F | C14 | N3 | C13 | 173.3° | 180.0° |
| N3 | C13 | C11 | N5 | 179.1° | 179.9° |
| N3 | C13 | C11 | N1 | 177.6° | 180.0° |
| N3 | C13 | N5 | H5N1 | 0.9° | 0.1° |
| N3 | C13 | N5 | H5N2 | 180.0° | 180.0° |
| C11 | C13 | N5 | H5N1 | 180.0° | 180.0° |
| C11 | C13 | N5 | H5N2 | 0.9° | 0.1° |
| C13 | C11 | N1 | C10 | 179.8° | 179.9° |
| N1 | C11 | C13 | N5 | 3.3° | 0.1° |
| C11 | N1 | C10 | C9 | 176.7° | 180.0° |
| C13 | N5 | H5N1 | H5N2 | 179.1° | 179.9° |
| N1 | C10 | C9 | C1 | 100.4° | 90.0° |
| N1 | C10 | C9 | H9C1 | 24.8° | 30.0° |
| N1 | C10 | C9 | H9C2 | 134.4° | 150.0° |
| C10 | C9 | C1 | H9C1 | 125.3° | 120.1° |
| C10 | C9 | C1 | H9C2 | 125.3° | 120.0° |
| C10 | C9 | H9C1 | H9C2 | 118.4° | 120.0° |
| C10 | C9 | C1 | C6 | 39.0° | 90.2° |
| C10 | C9 | C1 | C2 | 138.0° | 90.0° |
| C1 | C9 | H9C1 | H9C2 | 118.4° | 120.0° |
| C9 | C1 | C6 | C2 | 176.9° | 179.8° |
| C9 | C1 | C6 | C5 | 179.0° | 179.8° |
| C9 | C1 | C6 | H6 | 1.0° | 0.1° |
| C9 | C1 | C2 | C3 | 178.5° | 180.0° |
| C9 | C1 | C2 | H2 | 1.5° | 0.0° |
| H9C1 | C9 | C1 | C6 | 86.2° | 149.7° |
| H9C1 | C9 | C1 | C2 | 96.7° | 30.1° |
| H9C2 | C9 | C1 | C6 | 164.3° | 29.8° |
| H9C2 | C9 | C1 | C2 | 12.8° | 150.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | O3 | 179.1° | 179.9° |
| C1 | C6 | C5 | C4 | 0.8° | 0.5° |
| C6 | C1 | C2 | C3 | 1.5° | 0.2° |
| C6 | C1 | C2 | H2 | 178.5° | 179.8° |
| C2 | C1 | C6 | C5 | 2.1° | 0.4° |
| C2 | C1 | C6 | H6 | 177.9° | 179.6° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.5° | 0.1° |
| C1 | C2 | C3 | H3 | 179.5° | 180.0° |
| C6 | C5 | O3 | C4 | 179.9° | 179.7° |
| C6 | C5 | O3 | C7 | 173.7° | 163.0° |
| C6 | C5 | C4 | C3 | 1.2° | 0.3° |
| C6 | C5 | C4 | O1 | 178.2° | 179.8° |
| H6 | C6 | C5 | O3 | 0.9° | 0.1° |
| H6 | C6 | C5 | C4 | 179.1° | 179.6° |
| O3 | C5 | C4 | C3 | 178.9° | 179.9° |
| O3 | C5 | C4 | O1 | 1.8° | 0.1° |
| C5 | O3 | C7 | O1 | 7.6° | 27.1° |
| C5 | O3 | C7 | H7C1 | 117.6° | 91.4° |
| C5 | O3 | C7 | H7C2 | 132.9° | 145.7° |
| C5 | C4 | C3 | C2 | 1.8° | 0.1° |
| C4 | C5 | O3 | C7 | 6.3° | 17.3° |
| C5 | C4 | C3 | O1 | 176.3° | 179.8° |
| C5 | C4 | C3 | H3 | 178.2° | 180.0° |
| C5 | C4 | O1 | C7 | 3.2° | 17.2° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | O1 | 178.2° | 180.0° |
| H2 | C2 | C3 | C4 | 179.5° | 179.9° |
| H2 | C2 | C3 | H3 | 0.5° | 0.0° |
| O3 | C7 | O1 | C4 | 6.6° | 27.1° |
| O3 | C7 | O1 | H7C1 | 125.3° | 118.5° |
| O3 | C7 | O1 | H7C2 | 125.3° | 118.5° |
| O3 | C7 | H7C1 | H7C2 | 121.9° | 122.9° |
| C3 | C4 | O1 | C7 | 173.6° | 162.6° |
| H3 | C3 | C4 | O1 | 1.9° | 0.1° |
| C4 | O1 | C7 | H7C1 | 118.7° | 91.4° |
| C4 | O1 | C7 | H7C2 | 131.9° | 145.6° |
| O1 | C7 | H7C1 | H7C2 | 121.9° | 122.9° |
