PIU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | O1 | doub | 1.42Å | 1.46Å | |
| S1 | O2 | doub | 1.42Å | 1.44Å | |
| S1 | N1 | sing | 1.66Å | 1.58Å | |
| S1 | C5 | sing | 1.76Å | 1.82Å | |
| N1 | HN11 | sing | 0.97Å | 1.02Å | |
| N1 | HN12 | sing | 0.97Å | 1.02Å | |
| C1 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.43Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | sing | 1.38Å | 1.45Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.44Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | doub | 1.38Å | 1.44Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C6 | C5 | sing | 1.38Å | 1.43Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C2 | C15 | sing | 1.51Å | 1.51Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.12Å | |
| C16 | N2 | sing | 1.46Å | 1.52Å | |
| C16 | H161 | sing | 1.09Å | 1.12Å | |
| C16 | H162 | sing | 1.09Å | 1.11Å | |
| N2 | C10 | doub | 1.32Å | 1.44Å | Aromatic |
| N2 | C11 | sing | 1.32Å | 1.45Å | Aromatic |
| C7 | C11 | doub | 1.38Å | 1.42Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.43Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C9 | C10 | sing | 1.38Å | 1.42Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.42Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C10 | C14 | sing | 1.51Å | 1.51Å | |
| C11 | C13 | sing | 1.51Å | 1.52Å | |
| C8 | C12 | sing | 1.51Å | 1.50Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C12 | H123 | sing | 1.09Å | 1.12Å | |
| C13 | H131 | sing | 1.09Å | 1.12Å | |
| C13 | H132 | sing | 1.09Å | 1.12Å | |
| C13 | H133 | sing | 1.09Å | 1.12Å | |
| C14 | H141 | sing | 1.09Å | 1.11Å | |
| C14 | H142 | sing | 1.09Å | 1.12Å | |
| C14 | H143 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | S1 | O2 | 119.2° | 125.4° |
| O1 | S1 | N1 | 106.2° | 105.8° |
| O1 | S1 | C5 | 106.8° | 105.7° |
| O2 | S1 | N1 | 107.1° | 105.8° |
| O2 | S1 | C5 | 107.9° | 105.8° |
| N1 | S1 | C5 | 109.5° | 107.4° |
| S1 | N1 | HN11 | 106.2° | 120.0° |
| S1 | N1 | HN12 | 113.5° | 120.0° |
| S1 | C5 | C4 | 120.8° | 120.0° |
| S1 | C5 | C6 | 119.3° | 120.0° |
| HN11 | N1 | HN12 | 113.5° | 120.0° |
| C6 | C1 | C2 | 120.2° | 119.9° |
| C6 | C1 | H1 | 119.8° | 120.0° |
| C1 | C6 | C5 | 120.4° | 120.0° |
| C1 | C6 | H6 | 119.5° | 120.0° |
| C2 | C1 | H1 | 120.0° | 120.1° |
| C1 | C2 | C3 | 120.3° | 120.0° |
| C1 | C2 | C15 | 119.3° | 120.0° |
| C4 | C3 | C2 | 119.3° | 120.0° |
| C4 | C3 | H3 | 120.5° | 120.0° |
| C3 | C4 | C5 | 120.0° | 120.0° |
| C3 | C4 | H4 | 120.3° | 120.1° |
| C2 | C3 | H3 | 120.2° | 120.0° |
| C3 | C2 | C15 | 120.4° | 120.0° |
| C5 | C4 | H4 | 119.8° | 120.0° |
| C4 | C5 | C6 | 119.8° | 120.0° |
| C5 | C6 | H6 | 120.1° | 120.0° |
| C2 | C15 | C16 | 115.3° | 109.5° |
| C2 | C15 | H151 | 110.0° | 109.5° |
| C2 | C15 | H152 | 110.1° | 109.4° |
| C16 | C15 | H151 | 110.1° | 109.5° |
| C16 | C15 | H152 | 110.1° | 109.4° |
| C15 | C16 | N2 | 113.7° | 109.5° |
| C15 | C16 | H161 | 110.6° | 109.5° |
| C15 | C16 | H162 | 110.6° | 109.4° |
| H151 | C15 | H152 | 100.2° | 109.5° |
| N2 | C16 | H161 | 110.6° | 109.5° |
| N2 | C16 | H162 | 110.7° | 109.5° |
| C16 | N2 | C10 | 118.9° | 119.1° |
| C16 | N2 | C11 | 120.7° | 119.1° |
| H161 | C16 | H162 | 99.6° | 109.4° |
| C10 | N2 | C11 | 120.3° | 121.7° |
| N2 | C10 | C9 | 119.7° | 120.8° |
| N2 | C10 | C14 | 125.2° | 119.6° |
| N2 | C11 | C7 | 119.4° | 120.7° |
| N2 | C11 | C13 | 126.5° | 119.6° |
| C11 | C7 | C8 | 119.3° | 119.2° |
| C11 | C7 | H7 | 120.1° | 120.4° |
| C7 | C11 | C13 | 114.1° | 119.7° |
| C8 | C7 | H7 | 120.5° | 120.4° |
| C7 | C8 | C9 | 121.7° | 118.4° |
| C7 | C8 | C12 | 119.6° | 120.8° |
| C10 | C9 | C8 | 119.6° | 119.1° |
| C10 | C9 | H9 | 120.0° | 120.4° |
| C9 | C10 | C14 | 115.1° | 119.6° |
| C8 | C9 | H9 | 120.4° | 120.4° |
| C9 | C8 | C12 | 118.7° | 120.8° |
| C10 | C14 | H141 | 125.2° | 109.5° |
| C10 | C14 | H142 | 106.6° | 109.5° |
| C10 | C14 | H143 | 106.6° | 109.4° |
| C11 | C13 | H131 | 126.5° | 109.5° |
| C11 | C13 | H132 | 106.3° | 109.5° |
| C11 | C13 | H133 | 106.3° | 109.5° |
| C8 | C12 | H121 | 119.6° | 109.4° |
| C8 | C12 | H122 | 108.6° | 109.5° |
| C8 | C12 | H123 | 108.5° | 109.5° |
| H121 | C12 | H122 | 108.6° | 109.4° |
| H121 | C12 | H123 | 108.5° | 109.5° |
| H122 | C12 | H123 | 101.4° | 109.5° |
| H131 | C13 | H132 | 106.2° | 109.5° |
| H131 | C13 | H133 | 106.2° | 109.5° |
| H132 | C13 | H133 | 103.2° | 109.5° |
| H141 | C14 | H142 | 106.7° | 109.4° |
| H141 | C14 | H143 | 106.7° | 109.5° |
| H142 | C14 | H143 | 102.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S1 | O2 | N1 | 120.4° | 123.2° |
| O1 | S1 | O2 | C5 | 121.8° | 123.1° |
| O1 | S1 | N1 | C5 | 114.9° | 112.6° |
| O1 | S1 | N1 | HN11 | 180.0° | 97.4° |
| O1 | S1 | N1 | HN12 | 54.7° | 82.5° |
| O1 | S1 | C5 | C4 | 74.8° | 22.6° |
| O1 | S1 | C5 | C6 | 101.0° | 157.4° |
| O2 | S1 | N1 | C5 | 116.7° | 112.6° |
| O2 | S1 | N1 | HN11 | 51.7° | 37.4° |
| O2 | S1 | N1 | HN12 | 73.7° | 142.6° |
| O2 | S1 | C5 | C4 | 155.9° | 157.3° |
| O2 | S1 | C5 | C6 | 28.2° | 22.6° |
| S1 | N1 | HN11 | HN12 | 125.3° | 179.9° |
| N1 | S1 | C5 | C4 | 39.7° | 90.0° |
| N1 | S1 | C5 | C6 | 144.4° | 90.1° |
| C5 | S1 | N1 | HN11 | 65.0° | 150.1° |
| C5 | S1 | N1 | HN12 | 169.6° | 30.0° |
| S1 | C5 | C6 | C1 | 176.3° | 179.8° |
| S1 | C5 | C4 | C3 | 176.2° | 180.0° |
| S1 | C5 | C4 | C6 | 175.8° | 179.9° |
| S1 | C5 | C4 | H4 | 3.8° | 0.1° |
| S1 | C5 | C6 | H6 | 3.7° | 0.0° |
| C6 | C1 | C2 | H1 | 180.0° | 179.5° |
| C6 | C1 | C2 | C3 | 0.1° | 0.5° |
| C1 | C6 | C5 | C4 | 0.4° | 0.2° |
| C1 | C6 | C5 | H6 | 179.9° | 179.8° |
| C6 | C1 | C2 | C15 | 179.7° | 179.8° |
| C1 | C2 | C3 | C4 | 0.2° | 0.3° |
| C1 | C2 | C3 | C15 | 179.6° | 179.7° |
| C1 | C2 | C3 | H3 | 179.9° | 179.7° |
| C2 | C1 | C6 | C5 | 0.2° | 0.5° |
| C2 | C1 | C6 | H6 | 179.9° | 179.7° |
| C1 | C2 | C15 | C16 | 78.5° | 90.3° |
| C1 | C2 | C15 | H151 | 46.8° | 149.7° |
| C1 | C2 | C15 | H152 | 156.3° | 29.7° |
| H1 | C1 | C2 | C3 | 179.9° | 180.0° |
| H1 | C1 | C6 | C5 | 179.8° | 180.0° |
| H1 | C1 | C6 | H6 | 0.1° | 0.2° |
| H1 | C1 | C2 | C15 | 0.3° | 0.3° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.4° | 0.1° |
| C4 | C3 | C2 | C15 | 179.8° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| C3 | C2 | C15 | C16 | 101.9° | 90.1° |
| C3 | C2 | C15 | H151 | 132.8° | 30.0° |
| C3 | C2 | C15 | H152 | 23.3° | 150.0° |
| H3 | C3 | C4 | C5 | 179.9° | 180.0° |
| H3 | C3 | C4 | H4 | 0.1° | 0.0° |
| H3 | C3 | C2 | C15 | 0.3° | 0.0° |
| C4 | C5 | C6 | H6 | 179.6° | 179.9° |
| H4 | C4 | C5 | C6 | 179.6° | 180.0° |
| C2 | C15 | C16 | H151 | 125.3° | 120.0° |
| C2 | C15 | C16 | H152 | 125.2° | 120.0° |
| C2 | C15 | H151 | H152 | 115.9° | 120.0° |
| C2 | C15 | C16 | N2 | 158.8° | 180.0° |
| C2 | C15 | C16 | H161 | 75.9° | 59.9° |
| C2 | C15 | C16 | H162 | 33.5° | 60.0° |
| C16 | C15 | H151 | H152 | 115.9° | 120.0° |
| C15 | C16 | N2 | H161 | 125.2° | 120.0° |
| C15 | C16 | N2 | H162 | 125.3° | 119.9° |
| C15 | C16 | H161 | H162 | 116.5° | 119.9° |
| C15 | C16 | N2 | C10 | 105.0° | 91.1° |
| C15 | C16 | N2 | C11 | 76.0° | 88.9° |
| H151 | C15 | C16 | N2 | 33.6° | 60.0° |
| H151 | C15 | C16 | H161 | 158.8° | 180.0° |
| H151 | C15 | C16 | H162 | 91.7° | 60.0° |
| H152 | C15 | C16 | N2 | 76.0° | 60.0° |
| H152 | C15 | C16 | H161 | 49.3° | 60.0° |
| H152 | C15 | C16 | H162 | 158.8° | 180.0° |
| N2 | C16 | H161 | H162 | 116.5° | 120.0° |
| C16 | N2 | C10 | C11 | 178.9° | 180.0° |
| C16 | N2 | C11 | C7 | 178.9° | 179.7° |
| C16 | N2 | C10 | C9 | 178.7° | 179.9° |
| C16 | N2 | C10 | C14 | 2.4° | 0.0° |
| C16 | N2 | C11 | C13 | 1.3° | 0.0° |
| H161 | C16 | N2 | C10 | 129.7° | 29.0° |
| H161 | C16 | N2 | C11 | 49.2° | 151.1° |
| H162 | C16 | N2 | C10 | 20.2° | 149.0° |
| H162 | C16 | N2 | C11 | 158.7° | 31.0° |
| C10 | N2 | C11 | C7 | 0.0° | 0.3° |
| N2 | C10 | C9 | C14 | 179.0° | 179.9° |
| N2 | C10 | C9 | C8 | 0.4° | 0.1° |
| N2 | C10 | C9 | H9 | 179.6° | 180.0° |
| C10 | N2 | C11 | C13 | 179.8° | 180.0° |
| N2 | C10 | C14 | H141 | 180.0° | 84.3° |
| N2 | C10 | C14 | H142 | 54.7° | 35.7° |
| N2 | C10 | C14 | H143 | 54.7° | 155.8° |
| N2 | C11 | C7 | C13 | 179.8° | 179.6° |
| N2 | C11 | C7 | C8 | 0.0° | 0.6° |
| N2 | C11 | C7 | H7 | 180.0° | 180.0° |
| C11 | N2 | C10 | C9 | 0.2° | 0.1° |
| C11 | N2 | C10 | C14 | 178.7° | 180.0° |
| N2 | C11 | C13 | H131 | 180.0° | 84.4° |
| N2 | C11 | C13 | H132 | 54.7° | 155.6° |
| N2 | C11 | C13 | H133 | 54.7° | 35.6° |
| C11 | C7 | C8 | H7 | 180.0° | 179.5° |
| C11 | C7 | C8 | C9 | 0.2° | 0.6° |
| C11 | C7 | C8 | C12 | 178.3° | 179.8° |
| C7 | C11 | C13 | H131 | 0.2° | 95.2° |
| C7 | C11 | C13 | H132 | 125.1° | 24.8° |
| C7 | C11 | C13 | H133 | 125.5° | 144.8° |
| C7 | C8 | C9 | C10 | 0.4° | 0.3° |
| C7 | C8 | C9 | C12 | 178.5° | 179.7° |
| C7 | C8 | C9 | H9 | 179.6° | 179.7° |
| C8 | C7 | C11 | C13 | 179.8° | 179.8° |
| C7 | C8 | C12 | H121 | 180.0° | 90.3° |
| C7 | C8 | C12 | H122 | 54.7° | 29.6° |
| C7 | C8 | C12 | H123 | 54.7° | 149.7° |
| H7 | C7 | C8 | C9 | 179.8° | 180.0° |
| H7 | C7 | C11 | C13 | 0.2° | 0.3° |
| H7 | C7 | C8 | C12 | 1.7° | 0.3° |
| C10 | C9 | C8 | H9 | 180.0° | 180.0° |
| C10 | C9 | C8 | C12 | 178.1° | 180.0° |
| C9 | C10 | C14 | H141 | 1.0° | 95.6° |
| C9 | C10 | C14 | H142 | 126.3° | 144.3° |
| C9 | C10 | C14 | H143 | 124.3° | 24.3° |
| C8 | C9 | C10 | C14 | 178.7° | 180.0° |
| C9 | C8 | C12 | H121 | 1.5° | 90.0° |
| C9 | C8 | C12 | H122 | 123.8° | 150.0° |
| C9 | C8 | C12 | H123 | 126.8° | 30.0° |
| H9 | C9 | C10 | C14 | 1.4° | 0.0° |
| H9 | C9 | C8 | C12 | 1.9° | 0.1° |
| C10 | C14 | H141 | H142 | 125.2° | 120.1° |
| C10 | C14 | H141 | H143 | 125.3° | 119.9° |
| C10 | C14 | H142 | H143 | 112.0° | 120.0° |
| C11 | C13 | H131 | H132 | 125.3° | 120.0° |
| C11 | C13 | H131 | H133 | 125.3° | 120.0° |
| C11 | C13 | H132 | H133 | 111.6° | 120.0° |
| C8 | C12 | H121 | H122 | 125.3° | 120.0° |
| C8 | C12 | H121 | H123 | 125.2° | 120.0° |
| C8 | C12 | H122 | H123 | 114.2° | 120.0° |
| H121 | C12 | H122 | H123 | 114.2° | 120.0° |
| H131 | C13 | H132 | H133 | 111.5° | 120.0° |
| H141 | C14 | H142 | H143 | 112.1° | 120.0° |
