DSY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.36Å | 1.34Å | Aromatic |
| C1 | C8A | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | S | sing | 1.76Å | 1.69Å | |
| C3 | C4 | doub | 1.36Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C4A | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C4A | C5 | doub | 1.41Å | 1.43Å | Aromatic |
| C4A | C8A | sing | 1.42Å | 1.42Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | N | sing | 1.39Å | 1.48Å | |
| C6 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | sing | 1.36Å | 1.38Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C8A | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| N | CM1 | sing | 1.47Å | 1.43Å | |
| N | CM2 | sing | 1.47Å | 1.49Å | |
| CM1 | HM11 | sing | 1.09Å | 1.12Å | |
| CM1 | HM12 | sing | 1.09Å | 1.11Å | |
| CM1 | HM13 | sing | 1.09Å | 1.12Å | |
| CM2 | HM21 | sing | 1.09Å | 1.12Å | |
| CM2 | HM22 | sing | 1.09Å | 1.12Å | |
| CM2 | HM23 | sing | 1.09Å | 1.11Å | |
| S | O1S | doub | 1.42Å | 1.56Å | |
| S | O2S | sing | 1.52Å | 1.57Å | |
| S | O3S | doub | 1.42Å | 1.66Å | |
| O2S | HOS2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C8A | 121.1° | 119.7° |
| C2 | C1 | H1 | 117.6° | 120.1° |
| C1 | C2 | C3 | 121.0° | 120.9° |
| C1 | C2 | S | 109.2° | 119.5° |
| C8A | C1 | H1 | 121.3° | 120.2° |
| C1 | C8A | C4A | 119.8° | 119.3° |
| C1 | C8A | C8 | 120.4° | 121.2° |
| C3 | C2 | S | 129.8° | 119.5° |
| C2 | C3 | C4 | 119.8° | 120.9° |
| C2 | C3 | H3 | 120.6° | 119.5° |
| C2 | S | O1S | 109.3° | 105.7° |
| C2 | S | O2S | 110.5° | 107.4° |
| C2 | S | O3S | 100.7° | 105.8° |
| C4 | C3 | H3 | 119.6° | 119.5° |
| C3 | C4 | C4A | 119.1° | 119.7° |
| C3 | C4 | H4 | 120.1° | 120.1° |
| C4A | C4 | H4 | 120.7° | 120.2° |
| C4 | C4A | C5 | 122.0° | 121.3° |
| C4 | C4A | C8A | 119.2° | 119.4° |
| C5 | C4A | C8A | 118.8° | 119.3° |
| C4A | C5 | C6 | 119.5° | 119.5° |
| C4A | C5 | N | 125.9° | 120.3° |
| C4A | C8A | C8 | 119.8° | 119.5° |
| C6 | C5 | N | 114.6° | 120.3° |
| C5 | C6 | C7 | 120.8° | 120.7° |
| C5 | C6 | H6 | 119.3° | 119.7° |
| C5 | N | CM1 | 120.3° | 106.7° |
| C5 | N | CM2 | 118.9° | 106.7° |
| C7 | C6 | H6 | 119.9° | 119.7° |
| C6 | C7 | C8 | 121.8° | 121.1° |
| C6 | C7 | H7 | 119.0° | 119.4° |
| C8 | C7 | H7 | 119.2° | 119.5° |
| C7 | C8 | C8A | 119.4° | 120.0° |
| C7 | C8 | H8 | 119.7° | 120.0° |
| C8A | C8 | H8 | 120.9° | 120.0° |
| CM1 | N | CM2 | 120.7° | 106.7° |
| N | CM1 | HM11 | 120.4° | 109.5° |
| N | CM1 | HM12 | 108.4° | 109.5° |
| N | CM1 | HM13 | 108.3° | 109.5° |
| N | CM2 | HM21 | 118.9° | 109.5° |
| N | CM2 | HM22 | 108.8° | 109.4° |
| N | CM2 | HM23 | 108.8° | 109.5° |
| HM11 | CM1 | HM12 | 108.3° | 109.4° |
| HM11 | CM1 | HM13 | 108.2° | 109.5° |
| HM12 | CM1 | HM13 | 101.7° | 109.4° |
| HM21 | CM2 | HM22 | 108.7° | 109.5° |
| HM21 | CM2 | HM23 | 108.8° | 109.5° |
| HM22 | CM2 | HM23 | 101.3° | 109.4° |
| O1S | S | O2S | 112.7° | 105.7° |
| O1S | S | O3S | 97.9° | 125.3° |
| O2S | S | O3S | 124.3° | 105.8° |
| S | O2S | HOS2 | 110.5° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C8A | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | S | 179.5° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | H3 | 179.8° | 180.0° |
| C2 | C1 | C8A | C4A | 0.3° | 0.3° |
| C2 | C1 | C8A | C8 | 179.9° | 179.9° |
| C1 | C2 | S | O1S | 41.4° | 157.4° |
| C1 | C2 | S | O2S | 165.9° | 90.0° |
| C1 | C2 | S | O3S | 61.1° | 22.7° |
| C8A | C1 | C2 | C3 | 0.2° | 0.0° |
| C8A | C1 | C2 | S | 179.8° | 180.0° |
| C1 | C8A | C4A | C4 | 0.4° | 0.6° |
| C1 | C8A | C4A | C5 | 179.7° | 179.7° |
| C1 | C8A | C4A | C8 | 179.7° | 179.8° |
| C1 | C8A | C8 | C7 | 179.9° | 180.0° |
| C1 | C8A | C8 | H8 | 0.1° | 0.1° |
| H1 | C1 | C2 | C3 | 179.8° | 179.9° |
| H1 | C1 | C2 | S | 0.2° | 0.1° |
| H1 | C1 | C8A | C4A | 179.7° | 179.8° |
| H1 | C1 | C8A | C8 | 0.0° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C4A | 0.3° | 0.4° |
| C2 | C3 | C4 | H4 | 179.7° | 180.0° |
| C3 | C2 | S | O1S | 139.1° | 22.6° |
| C3 | C2 | S | O2S | 14.6° | 90.0° |
| C3 | C2 | S | O3S | 118.5° | 157.4° |
| S | C2 | C3 | C4 | 179.7° | 180.0° |
| S | C2 | C3 | H3 | 0.3° | 0.0° |
| C2 | S | O1S | O2S | 123.2° | 113.7° |
| C2 | S | O1S | O3S | 104.4° | 123.1° |
| C2 | S | O2S | O3S | 119.7° | 112.6° |
| C2 | S | O2S | HOS2 | 180.0° | 180.0° |
| C3 | C4 | C4A | H4 | 180.0° | 179.7° |
| C3 | C4 | C4A | C5 | 179.7° | 179.7° |
| C3 | C4 | C4A | C8A | 0.4° | 0.7° |
| H3 | C3 | C4 | C4A | 179.7° | 179.7° |
| H3 | C3 | C4 | H4 | 0.3° | 0.0° |
| C4 | C4A | C5 | C8A | 179.3° | 179.0° |
| C4 | C4A | C5 | C6 | 179.9° | 179.6° |
| C4 | C4A | C5 | N | 0.1° | 0.7° |
| C4 | C4A | C8A | C8 | 180.0° | 179.6° |
| H4 | C4 | C4A | C5 | 0.3° | 0.7° |
| H4 | C4 | C4A | C8A | 179.6° | 179.7° |
| C4A | C5 | C6 | N | 180.0° | 179.7° |
| C4A | C5 | C6 | C7 | 0.1° | 0.3° |
| C4A | C5 | C6 | H6 | 179.9° | 179.7° |
| C5 | C4A | C8A | C8 | 0.6° | 0.5° |
| C4A | C5 | N | CM1 | 72.7° | 119.7° |
| C4A | C5 | N | CM2 | 107.8° | 126.5° |
| C8A | C4A | C5 | C6 | 0.5° | 0.6° |
| C8A | C4A | C5 | N | 179.5° | 179.7° |
| C4A | C8A | C8 | C7 | 0.3° | 0.2° |
| C4A | C8A | C8 | H8 | 179.7° | 179.7° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.3° | 0.1° |
| C5 | C6 | C7 | H7 | 179.7° | 180.0° |
| C6 | C5 | N | CM1 | 107.3° | 60.0° |
| C6 | C5 | N | CM2 | 72.2° | 53.8° |
| N | C5 | C6 | C7 | 179.9° | 180.0° |
| N | C5 | C6 | H6 | 0.1° | 0.0° |
| C5 | N | CM1 | CM2 | 179.5° | 113.7° |
| C5 | N | CM1 | HM11 | 180.0° | 180.0° |
| C5 | N | CM1 | HM12 | 54.8° | 60.0° |
| C5 | N | CM1 | HM13 | 54.8° | 60.0° |
| C5 | N | CM2 | HM21 | 180.0° | 66.3° |
| C5 | N | CM2 | HM22 | 54.8° | 173.8° |
| C5 | N | CM2 | HM23 | 54.7° | 53.8° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C8A | 0.2° | 0.1° |
| C6 | C7 | C8 | H8 | 179.8° | 180.0° |
| H6 | C6 | C7 | C8 | 179.7° | 180.0° |
| H6 | C6 | C7 | H7 | 0.3° | 0.1° |
| C7 | C8 | C8A | H8 | 180.0° | 179.9° |
| H7 | C7 | C8 | C8A | 179.8° | 180.0° |
| H7 | C7 | C8 | H8 | 0.2° | 0.1° |
| N | CM1 | HM11 | HM12 | 125.3° | 120.0° |
| N | CM1 | HM11 | HM13 | 125.2° | 120.0° |
| N | CM1 | HM12 | HM13 | 114.0° | 120.0° |
| CM1 | N | CM2 | HM21 | 0.5° | 179.9° |
| CM1 | N | CM2 | HM22 | 125.7° | 60.0° |
| CM1 | N | CM2 | HM23 | 124.8° | 60.0° |
| CM2 | N | CM1 | HM11 | 0.5° | 66.2° |
| CM2 | N | CM1 | HM12 | 124.8° | 173.7° |
| CM2 | N | CM1 | HM13 | 125.7° | 53.8° |
| N | CM2 | HM21 | HM22 | 125.2° | 119.9° |
| N | CM2 | HM21 | HM23 | 125.3° | 120.1° |
| N | CM2 | HM22 | HM23 | 114.6° | 120.0° |
| HM11 | CM1 | HM12 | HM13 | 113.9° | 120.0° |
| HM21 | CM2 | HM22 | HM23 | 114.5° | 120.1° |
| O1S | S | O2S | O3S | 117.7° | 134.8° |
| O1S | S | O2S | HOS2 | 57.4° | 67.4° |
| O3S | S | O2S | HOS2 | 60.3° | 67.4° |
