SY4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C5 | sing | 1.40Å | 1.35Å | |
| F1 | C6 | sing | 1.35Å | 1.35Å | |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.36Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C3 | sing | 1.39Å | 1.37Å | Aromatic |
| C8 | F | sing | 1.35Å | 1.33Å | |
| C3 | N | sing | 1.40Å | 1.42Å | |
| N | S | sing | 1.66Å | 1.59Å | |
| O | S | doub | 1.42Å | 1.41Å | |
| S | C2 | sing | 1.81Å | 1.76Å | |
| S | O1 | doub | 1.42Å | 1.40Å | |
| C | C1 | sing | 1.53Å | 1.38Å | |
| C2 | C1 | sing | 1.53Å | 1.38Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C5 | C6 | 122.3° | 120.0° |
| N1 | C5 | C4 | 121.2° | 120.0° |
| C5 | N1 | H2 | 109.5° | 120.0° |
| C5 | N1 | H3 | 109.5° | 120.0° |
| F1 | C6 | C5 | 118.3° | 120.0° |
| F1 | C6 | C7 | 118.4° | 120.0° |
| C6 | C5 | C4 | 116.5° | 120.0° |
| C5 | C6 | C7 | 123.0° | 120.0° |
| C5 | C4 | C3 | 121.6° | 119.9° |
| C5 | C4 | H1 | 119.2° | 120.1° |
| C6 | C7 | C8 | 117.2° | 120.1° |
| C6 | C7 | H4 | 121.4° | 119.9° |
| C7 | C8 | C3 | 123.4° | 120.1° |
| C7 | C8 | F | 119.5° | 120.0° |
| C8 | C7 | H4 | 121.4° | 120.0° |
| C4 | C3 | C8 | 118.2° | 119.9° |
| C4 | C3 | N | 122.1° | 120.0° |
| C3 | C4 | H1 | 119.2° | 120.0° |
| C3 | C8 | F | 117.0° | 120.0° |
| C8 | C3 | N | 119.5° | 120.0° |
| C3 | N | S | 125.6° | 120.0° |
| C3 | N | H5 | 105.3° | 120.0° |
| N | S | O | 107.2° | 104.3° |
| N | S | C2 | 108.0° | 104.5° |
| N | S | O1 | 106.4° | 104.3° |
| S | N | H5 | 105.3° | 120.0° |
| O | S | C2 | 106.8° | 110.6° |
| O | S | O1 | 119.5° | 121.0° |
| C2 | S | O1 | 108.5° | 110.5° |
| S | C2 | C1 | 105.2° | 109.5° |
| S | C2 | H6 | 110.5° | 109.5° |
| S | C2 | H7 | 110.5° | 109.4° |
| C | C1 | C2 | 99.6° | 109.5° |
| C | C1 | H8 | 111.9° | 109.5° |
| C | C1 | H9 | 111.9° | 109.5° |
| C1 | C | H10 | 109.5° | 109.5° |
| C1 | C | H11 | 109.5° | 109.4° |
| C1 | C | H12 | 109.4° | 109.5° |
| C1 | C2 | H6 | 110.5° | 109.5° |
| C1 | C2 | H7 | 110.6° | 109.5° |
| C2 | C1 | H8 | 111.9° | 109.5° |
| C2 | C1 | H9 | 111.9° | 109.4° |
| H2 | N1 | H3 | 109.5° | 120.0° |
| H6 | C2 | H7 | 109.4° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H10 | C | H11 | 109.5° | 109.5° |
| H10 | C | H12 | 109.5° | 109.5° |
| H11 | C | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C5 | C6 | F1 | 6.1° | 0.1° |
| N1 | C5 | C6 | C4 | 179.1° | 179.9° |
| N1 | C5 | C6 | C7 | 179.6° | 180.0° |
| N1 | C5 | C4 | C3 | 177.4° | 179.9° |
| N1 | C5 | C4 | H1 | 2.6° | 0.3° |
| C5 | N1 | H2 | H3 | 120.0° | 180.0° |
| F1 | C6 | C5 | C7 | 173.5° | 179.9° |
| F1 | C6 | C5 | C4 | 173.0° | 180.0° |
| F1 | C6 | C7 | C8 | 176.1° | 180.0° |
| F1 | C6 | C7 | H4 | 3.9° | 0.1° |
| C5 | C6 | C7 | C8 | 2.6° | 0.0° |
| C6 | C5 | C4 | C3 | 3.5° | 0.0° |
| C6 | C5 | C4 | H1 | 176.5° | 179.8° |
| C6 | C5 | N1 | H2 | 180.0° | 0.1° |
| C6 | C5 | N1 | H3 | 60.0° | 180.0° |
| C5 | C6 | C7 | H4 | 177.4° | 179.9° |
| C4 | C5 | C6 | C7 | 0.6° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.8° |
| C5 | C4 | C3 | C8 | 3.2° | 0.0° |
| C5 | C4 | C3 | N | 171.2° | 179.7° |
| C4 | C5 | N1 | H2 | 1.0° | 180.0° |
| C4 | C5 | N1 | H3 | 119.0° | 0.0° |
| C6 | C7 | C8 | H4 | 180.0° | 179.9° |
| C6 | C7 | C8 | C3 | 3.0° | 0.0° |
| C6 | C7 | C8 | F | 172.8° | 180.0° |
| C7 | C8 | C3 | C4 | 0.2° | 0.0° |
| C7 | C8 | C3 | F | 175.9° | 180.0° |
| C7 | C8 | C3 | N | 174.8° | 179.7° |
| C4 | C3 | C8 | N | 174.6° | 179.7° |
| C4 | C3 | C8 | F | 175.7° | 180.0° |
| C4 | C3 | N | S | 74.1° | 35.6° |
| C4 | C3 | N | H5 | 48.0° | 144.5° |
| C8 | C3 | N | S | 111.5° | 144.8° |
| C8 | C3 | C4 | H1 | 176.8° | 179.7° |
| C3 | C8 | C7 | H4 | 177.0° | 179.9° |
| C8 | C3 | N | H5 | 126.4° | 35.2° |
| F | C8 | C3 | N | 1.1° | 0.3° |
| F | C8 | C7 | H4 | 7.2° | 0.1° |
| C3 | N | S | H5 | 122.2° | 179.9° |
| C3 | N | S | O | 71.0° | 176.1° |
| C3 | N | S | C2 | 43.7° | 60.0° |
| C3 | N | S | O1 | 160.0° | 56.1° |
| N | C3 | C4 | H1 | 8.8° | 0.1° |
| N | S | O | C2 | 115.5° | 111.8° |
| N | S | O | O1 | 121.0° | 116.7° |
| N | S | C2 | O1 | 115.0° | 111.6° |
| N | S | C2 | C1 | 56.1° | 180.0° |
| N | S | C2 | H6 | 63.2° | 60.0° |
| N | S | C2 | H7 | 175.4° | 60.0° |
| O | S | C2 | O1 | 130.0° | 136.7° |
| O | S | C2 | C1 | 171.1° | 68.3° |
| O | S | N | H5 | 51.2° | 3.8° |
| O | S | C2 | H6 | 51.8° | 171.6° |
| O | S | C2 | H7 | 69.6° | 51.7° |
| S | C2 | C1 | C | 143.9° | 180.0° |
| S | C2 | C1 | H6 | 119.3° | 120.0° |
| S | C2 | C1 | H7 | 119.3° | 120.0° |
| C2 | S | N | H5 | 165.9° | 119.9° |
| S | C2 | H6 | H7 | 122.0° | 120.0° |
| S | C2 | C1 | H8 | 25.6° | 60.0° |
| S | C2 | C1 | H9 | 97.7° | 60.0° |
| O1 | S | C2 | C1 | 58.9° | 68.4° |
| O1 | S | N | H5 | 77.8° | 124.0° |
| O1 | S | C2 | H6 | 178.2° | 51.7° |
| O1 | S | C2 | H7 | 60.5° | 171.7° |
| C | C1 | C2 | H8 | 118.4° | 120.0° |
| C | C1 | C2 | H9 | 118.4° | 120.0° |
| C | C1 | C2 | H6 | 24.6° | 60.0° |
| C | C1 | C2 | H7 | 96.7° | 60.0° |
| C | C1 | H8 | H9 | 124.6° | 120.0° |
| C1 | C | H10 | H11 | 120.0° | 120.0° |
| C1 | C | H10 | H12 | 120.0° | 120.0° |
| C1 | C | H11 | H12 | 120.0° | 120.0° |
| C1 | C2 | H6 | H7 | 122.0° | 120.0° |
| C2 | C1 | H8 | H9 | 124.6° | 120.0° |
| C2 | C1 | C | H10 | 180.0° | 60.0° |
| C2 | C1 | C | H11 | 60.0° | 60.0° |
| C2 | C1 | C | H12 | 60.0° | 180.0° |
| H6 | C2 | C1 | H8 | 93.7° | 180.0° |
| H6 | C2 | C1 | H9 | 143.0° | 60.0° |
| H7 | C2 | C1 | H8 | 144.9° | 60.0° |
| H7 | C2 | C1 | H9 | 21.7° | 180.0° |
| H8 | C1 | C | H10 | 61.6° | 180.0° |
| H8 | C1 | C | H11 | 58.4° | 60.0° |
| H8 | C1 | C | H12 | 178.4° | 60.0° |
| H9 | C1 | C | H10 | 61.6° | 60.0° |
| H9 | C1 | C | H11 | 178.4° | 180.0° |
| H9 | C1 | C | H12 | 58.4° | 60.0° |
| H10 | C | H11 | H12 | 120.0° | 120.0° |
