FUN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | S1 | sing | 1.66Å | 1.48Å | |
| N1 | HN11 | sing | 0.97Å | 1.00Å | |
| N1 | HN12 | sing | 0.97Å | 1.00Å | |
| S1 | O1 | doub | 1.42Å | 1.48Å | |
| S1 | O2 | doub | 1.42Å | 1.44Å | |
| S1 | C1 | sing | 1.76Å | 1.77Å | |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | CL1 | sing | 1.74Å | 1.75Å | |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | N2 | sing | 1.39Å | 1.41Å | |
| C4 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| N2 | C5 | sing | 1.46Å | 1.47Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | doub | 1.35Å | 1.33Å | Aromatic |
| C6 | O3 | sing | 1.34Å | 1.34Å | Aromatic |
| C7 | C8 | sing | 1.41Å | 1.47Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | doub | 1.34Å | 1.34Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | O3 | sing | 1.34Å | 1.34Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C12 | sing | 1.47Å | 1.51Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | O4 | sing | 1.35Å | 1.21Å | |
| C12 | O5 | doub | 1.22Å | 1.32Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | N1 | HN11 | 109.5° | 120.0° |
| S1 | N1 | HN12 | 109.5° | 120.0° |
| N1 | S1 | O1 | 106.8° | 106.4° |
| N1 | S1 | O2 | 111.8° | 106.4° |
| N1 | S1 | C1 | 106.0° | 107.2° |
| HN11 | N1 | HN12 | 109.4° | 120.0° |
| O1 | S1 | O2 | 115.9° | 123.2° |
| O1 | S1 | C1 | 106.1° | 106.4° |
| O2 | S1 | C1 | 109.8° | 106.5° |
| S1 | C1 | C2 | 123.3° | 119.8° |
| S1 | C1 | C11 | 119.1° | 119.9° |
| C2 | C1 | C11 | 117.6° | 120.3° |
| C1 | C2 | CL1 | 120.2° | 119.8° |
| C1 | C2 | C3 | 123.9° | 120.4° |
| C1 | C11 | C10 | 118.7° | 120.0° |
| C1 | C11 | H11 | 120.7° | 120.1° |
| CL1 | C2 | C3 | 115.9° | 119.8° |
| C2 | C3 | C4 | 117.9° | 120.1° |
| C2 | C3 | H3 | 121.0° | 120.0° |
| C4 | C3 | H3 | 121.0° | 120.0° |
| C3 | C4 | N2 | 121.9° | 120.2° |
| C3 | C4 | C10 | 118.3° | 119.7° |
| N2 | C4 | C10 | 119.5° | 120.2° |
| C4 | N2 | C5 | 119.8° | 120.0° |
| C4 | N2 | HN2 | 106.1° | 120.0° |
| C4 | C10 | C11 | 123.3° | 119.6° |
| C4 | C10 | C12 | 121.7° | 120.2° |
| C5 | N2 | HN2 | 106.2° | 120.0° |
| N2 | C5 | C6 | 108.9° | 109.5° |
| N2 | C5 | H51 | 109.7° | 109.5° |
| N2 | C5 | H52 | 109.7° | 109.5° |
| C6 | C5 | H51 | 109.7° | 109.5° |
| C6 | C5 | H52 | 109.6° | 109.5° |
| C5 | C6 | C7 | 125.3° | 125.8° |
| C5 | C6 | O3 | 116.8° | 125.8° |
| H51 | C5 | H52 | 109.3° | 109.4° |
| C7 | C6 | O3 | 117.9° | 108.4° |
| C6 | C7 | C8 | 102.0° | 106.8° |
| C6 | C7 | H7 | 129.0° | 126.6° |
| C6 | O3 | C9 | 99.8° | 109.5° |
| C8 | C7 | H7 | 129.0° | 126.6° |
| C7 | C8 | C9 | 103.2° | 106.9° |
| C7 | C8 | H8 | 128.4° | 126.6° |
| C9 | C8 | H8 | 128.4° | 126.6° |
| C8 | C9 | O3 | 116.8° | 108.4° |
| C8 | C9 | H9 | 121.6° | 125.7° |
| O3 | C9 | H9 | 121.6° | 125.8° |
| C11 | C10 | C12 | 114.9° | 120.2° |
| C10 | C11 | H11 | 120.6° | 120.0° |
| C10 | C12 | O4 | 119.8° | 120.0° |
| C10 | C12 | O5 | 118.1° | 120.0° |
| O4 | C12 | O5 | 122.1° | 120.0° |
| C12 | O4 | HO4 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | N1 | HN11 | HN12 | 120.0° | 179.7° |
| N1 | S1 | O1 | O2 | 125.2° | 122.9° |
| N1 | S1 | O1 | C1 | 112.7° | 114.1° |
| N1 | S1 | O2 | C1 | 117.3° | 114.1° |
| N1 | S1 | C1 | C2 | 178.8° | 65.1° |
| N1 | S1 | C1 | C11 | 0.0° | 114.7° |
| HN11 | N1 | S1 | O1 | 180.0° | 113.6° |
| HN11 | N1 | S1 | O2 | 52.3° | 113.5° |
| HN11 | N1 | S1 | C1 | 67.3° | 0.0° |
| HN12 | N1 | S1 | O1 | 60.0° | 66.7° |
| HN12 | N1 | S1 | O2 | 67.7° | 66.2° |
| HN12 | N1 | S1 | C1 | 172.8° | 179.8° |
| O1 | S1 | O2 | C1 | 120.1° | 123.0° |
| O1 | S1 | C1 | C2 | 65.6° | 178.6° |
| O1 | S1 | C1 | C11 | 113.3° | 1.2° |
| O2 | S1 | C1 | C2 | 60.3° | 48.5° |
| O2 | S1 | C1 | C11 | 120.9° | 131.7° |
| S1 | C1 | C2 | C11 | 178.8° | 179.8° |
| S1 | C1 | C2 | CL1 | 2.9° | 0.1° |
| S1 | C1 | C2 | C3 | 178.6° | 180.0° |
| S1 | C1 | C11 | C10 | 179.4° | 179.7° |
| S1 | C1 | C11 | H11 | 0.6° | 0.0° |
| C1 | C2 | CL1 | C3 | 178.6° | 179.9° |
| C1 | C2 | C3 | C4 | 3.8° | 0.1° |
| C1 | C2 | C3 | H3 | 176.2° | 179.9° |
| C2 | C1 | C11 | C10 | 1.7° | 0.5° |
| C2 | C1 | C11 | H11 | 178.3° | 179.7° |
| C11 | C1 | C2 | CL1 | 178.2° | 179.7° |
| C11 | C1 | C2 | C3 | 0.2° | 0.2° |
| C1 | C11 | C10 | C4 | 0.0° | 0.6° |
| C1 | C11 | C10 | H11 | 180.0° | 179.7° |
| C1 | C11 | C10 | C12 | 177.8° | 179.7° |
| CL1 | C2 | C3 | C4 | 174.7° | 180.0° |
| CL1 | C2 | C3 | H3 | 5.3° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | N2 | 179.0° | 179.9° |
| C2 | C3 | C4 | C10 | 5.2° | 0.1° |
| C3 | C4 | N2 | C10 | 173.7° | 180.0° |
| C3 | C4 | N2 | C5 | 3.5° | 5.6° |
| C3 | C4 | N2 | HN2 | 123.5° | 174.3° |
| C3 | C4 | C10 | C11 | 3.6° | 0.3° |
| C3 | C4 | C10 | C12 | 178.7° | 180.0° |
| H3 | C3 | C4 | N2 | 1.0° | 0.0° |
| H3 | C3 | C4 | C10 | 174.7° | 180.0° |
| C4 | N2 | C5 | HN2 | 120.0° | 180.0° |
| C4 | N2 | C5 | C6 | 81.3° | 180.0° |
| C4 | N2 | C5 | H51 | 158.7° | 60.0° |
| C4 | N2 | C5 | H52 | 38.7° | 60.0° |
| N2 | C4 | C10 | C11 | 177.5° | 179.7° |
| N2 | C4 | C10 | C12 | 4.8° | 0.0° |
| C10 | C4 | N2 | C5 | 177.2° | 174.4° |
| C10 | C4 | N2 | HN2 | 62.8° | 5.7° |
| C4 | C10 | C11 | C12 | 177.8° | 179.8° |
| C4 | C10 | C11 | H11 | 180.0° | 179.7° |
| C4 | C10 | C12 | O4 | 2.2° | 174.5° |
| C4 | C10 | C12 | O5 | 177.3° | 5.6° |
| N2 | C5 | C6 | H51 | 120.0° | 120.0° |
| N2 | C5 | C6 | H52 | 120.0° | 120.0° |
| N2 | C5 | H51 | H52 | 120.3° | 120.0° |
| N2 | C5 | C6 | C7 | 81.7° | 90.0° |
| N2 | C5 | C6 | O3 | 96.5° | 90.4° |
| HN2 | N2 | C5 | C6 | 38.7° | 0.0° |
| HN2 | N2 | C5 | H51 | 81.3° | 120.0° |
| HN2 | N2 | C5 | H52 | 158.7° | 120.0° |
| C6 | C5 | H51 | H52 | 120.2° | 120.0° |
| C5 | C6 | C7 | O3 | 178.2° | 179.7° |
| C5 | C6 | C7 | C8 | 179.7° | 180.0° |
| C5 | C6 | C7 | H7 | 0.3° | 0.0° |
| C5 | C6 | O3 | C9 | 177.5° | 179.8° |
| H51 | C5 | C6 | C7 | 38.3° | 30.0° |
| H51 | C5 | C6 | O3 | 143.5° | 149.6° |
| H52 | C5 | C6 | C7 | 158.3° | 150.0° |
| H52 | C5 | C6 | O3 | 23.5° | 29.7° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 1.0° | 0.0° |
| C6 | C7 | C8 | H8 | 179.0° | 180.0° |
| C7 | C6 | O3 | C9 | 4.1° | 0.5° |
| O3 | C6 | C7 | C8 | 2.1° | 0.3° |
| O3 | C6 | C7 | H7 | 177.9° | 179.7° |
| C6 | O3 | C9 | C8 | 4.9° | 0.5° |
| C6 | O3 | C9 | H9 | 175.1° | 179.7° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | O3 | 3.9° | 0.3° |
| C7 | C8 | C9 | H9 | 176.1° | 179.9° |
| H7 | C7 | C8 | C9 | 179.0° | 180.0° |
| H7 | C7 | C8 | H8 | 0.9° | 0.1° |
| C8 | C9 | O3 | H9 | 180.0° | 179.8° |
| H8 | C8 | C9 | O3 | 176.1° | 179.8° |
| H8 | C8 | C9 | H9 | 3.9° | 0.0° |
| C11 | C10 | C12 | O4 | 179.9° | 5.8° |
| C11 | C10 | C12 | O5 | 0.5° | 174.1° |
| C12 | C10 | C11 | H11 | 2.2° | 0.0° |
| C10 | C12 | O4 | O5 | 179.6° | 179.9° |
| C10 | C12 | O4 | HO4 | 179.6° | 180.0° |
| O5 | C12 | O4 | HO4 | 0.0° | 0.1° |
