ANS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.36Å | 1.42Å | Aromatic |
| C1 | C8A | sing | 1.41Å | 1.38Å | Aromatic |
| C1 | S | sing | 1.76Å | 1.88Å | |
| C2 | C3 | sing | 1.39Å | 1.37Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.36Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C4A | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C4A | C5 | doub | 1.41Å | 1.37Å | Aromatic |
| C4A | C8A | sing | 1.42Å | 1.45Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | N | sing | 1.39Å | 1.40Å | |
| C6 | C7 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | sing | 1.36Å | 1.37Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C8A | doub | 1.41Å | 1.37Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| N | CM1 | sing | 1.47Å | 1.48Å | |
| N | CM2 | sing | 1.47Å | 1.61Å | |
| CM1 | HM11 | sing | 1.09Å | 1.12Å | |
| CM1 | HM12 | sing | 1.09Å | 1.12Å | |
| CM1 | HM13 | sing | 1.09Å | 1.12Å | |
| CM2 | HM21 | sing | 1.09Å | 1.12Å | |
| CM2 | HM22 | sing | 1.09Å | 1.11Å | |
| CM2 | HM23 | sing | 1.09Å | 1.11Å | |
| S | O1S | doub | 1.42Å | 1.47Å | |
| S | O2S | doub | 1.42Å | 1.47Å | |
| S | O3S | sing | 1.52Å | 1.91Å | |
| O3S | HOS3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C8A | 123.7° | 119.6° |
| C2 | C1 | S | 116.4° | 120.2° |
| C1 | C2 | C3 | 118.1° | 120.9° |
| C1 | C2 | H2 | 122.5° | 119.5° |
| C8A | C1 | S | 119.9° | 120.2° |
| C1 | C8A | C4A | 117.6° | 119.4° |
| C1 | C8A | C8 | 121.2° | 121.2° |
| C1 | S | O1S | 96.3° | 105.8° |
| C1 | S | O2S | 128.3° | 105.7° |
| C1 | S | O3S | 109.4° | 107.4° |
| C3 | C2 | H2 | 119.4° | 119.5° |
| C2 | C3 | C4 | 120.0° | 121.0° |
| C2 | C3 | H3 | 118.9° | 119.5° |
| C4 | C3 | H3 | 121.1° | 119.5° |
| C3 | C4 | C4A | 122.5° | 119.7° |
| C3 | C4 | H4 | 119.1° | 120.2° |
| C4A | C4 | H4 | 118.4° | 120.1° |
| C4 | C4A | C5 | 123.3° | 121.2° |
| C4 | C4A | C8A | 118.0° | 119.4° |
| C5 | C4A | C8A | 118.6° | 119.4° |
| C4A | C5 | C6 | 120.6° | 119.4° |
| C4A | C5 | N | 120.4° | 120.4° |
| C4A | C8A | C8 | 121.2° | 119.5° |
| C6 | C5 | N | 118.6° | 120.2° |
| C5 | C6 | C7 | 119.4° | 120.7° |
| C5 | C6 | H6 | 119.2° | 119.7° |
| C5 | N | CM1 | 124.0° | 106.7° |
| C5 | N | CM2 | 121.7° | 106.8° |
| C7 | C6 | H6 | 121.4° | 119.6° |
| C6 | C7 | C8 | 121.8° | 121.1° |
| C6 | C7 | H7 | 120.5° | 119.5° |
| C8 | C7 | H7 | 117.7° | 119.4° |
| C7 | C8 | C8A | 118.2° | 119.9° |
| C7 | C8 | H8 | 121.0° | 120.0° |
| C8A | C8 | H8 | 120.8° | 120.0° |
| CM1 | N | CM2 | 107.0° | 106.7° |
| N | CM1 | HM11 | 124.1° | 109.5° |
| N | CM1 | HM12 | 107.1° | 109.5° |
| N | CM1 | HM13 | 107.1° | 109.5° |
| N | CM2 | HM21 | 121.7° | 109.4° |
| N | CM2 | HM22 | 107.8° | 109.5° |
| N | CM2 | HM23 | 107.8° | 109.4° |
| HM11 | CM1 | HM12 | 107.1° | 109.5° |
| HM11 | CM1 | HM13 | 107.0° | 109.4° |
| HM12 | CM1 | HM13 | 102.6° | 109.4° |
| HM21 | CM2 | HM22 | 107.9° | 109.5° |
| HM21 | CM2 | HM23 | 107.9° | 109.4° |
| HM22 | CM2 | HM23 | 102.0° | 109.5° |
| O1S | S | O2S | 123.4° | 125.3° |
| O1S | S | O3S | 108.1° | 105.7° |
| O2S | S | O3S | 89.8° | 105.8° |
| S | O3S | HOS3 | 109.5° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C8A | S | 177.0° | 179.6° |
| C1 | C2 | C3 | H2 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.7° | 0.3° |
| C1 | C2 | C3 | H3 | 179.3° | 179.8° |
| C2 | C1 | C8A | C4A | 1.2° | 0.4° |
| C2 | C1 | C8A | C8 | 178.2° | 179.8° |
| C2 | C1 | S | O1S | 1.8° | 14.4° |
| C2 | C1 | S | O2S | 144.2° | 149.2° |
| C2 | C1 | S | O3S | 109.9° | 98.2° |
| C8A | C1 | C2 | C3 | 1.8° | 0.4° |
| C8A | C1 | C2 | H2 | 178.1° | 179.8° |
| C1 | C8A | C4A | C4 | 0.6° | 0.2° |
| C1 | C8A | C4A | C5 | 175.9° | 179.7° |
| C1 | C8A | C4A | C8 | 179.4° | 179.8° |
| C1 | C8A | C8 | C7 | 177.6° | 180.0° |
| C1 | C8A | C8 | H8 | 2.4° | 0.0° |
| C8A | C1 | S | O1S | 179.0° | 165.2° |
| C8A | C1 | S | O2S | 38.6° | 30.4° |
| C8A | C1 | S | O3S | 67.3° | 82.2° |
| S | C1 | C2 | C3 | 179.0° | 180.0° |
| S | C1 | C2 | H2 | 1.0° | 0.2° |
| S | C1 | C8A | C4A | 178.2° | 180.0° |
| S | C1 | C8A | C8 | 1.2° | 0.2° |
| C1 | S | O1S | O2S | 145.0° | 123.1° |
| C1 | S | O1S | O3S | 112.9° | 113.8° |
| C1 | S | O2S | O3S | 114.9° | 113.8° |
| C1 | S | O3S | HOS3 | 180.0° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C4A | 1.0° | 0.0° |
| C2 | C3 | C4 | H4 | 179.0° | 180.0° |
| H2 | C2 | C3 | C4 | 179.3° | 180.0° |
| H2 | C2 | C3 | H3 | 0.7° | 0.1° |
| C3 | C4 | C4A | H4 | 180.0° | 180.0° |
| C3 | C4 | C4A | C5 | 174.6° | 179.5° |
| C3 | C4 | C4A | C8A | 1.7° | 0.0° |
| H3 | C3 | C4 | C4A | 178.9° | 180.0° |
| H3 | C3 | C4 | H4 | 1.0° | 0.0° |
| C4 | C4A | C5 | C8A | 176.3° | 179.5° |
| C4 | C4A | C5 | C6 | 177.7° | 179.9° |
| C4 | C4A | C5 | N | 5.3° | 0.2° |
| C4 | C4A | C8A | C8 | 180.0° | 180.0° |
| H4 | C4 | C4A | C5 | 5.3° | 0.5° |
| H4 | C4 | C4A | C8A | 178.4° | 180.0° |
| C4A | C5 | C6 | N | 172.5° | 179.7° |
| C4A | C5 | C6 | C7 | 2.1° | 0.3° |
| C4A | C5 | C6 | H6 | 177.8° | 179.7° |
| C5 | C4A | C8A | C8 | 3.5° | 0.5° |
| C4A | C5 | N | CM1 | 58.8° | 119.7° |
| C4A | C5 | N | CM2 | 87.5° | 126.5° |
| C8A | C4A | C5 | C6 | 1.4° | 0.6° |
| C8A | C4A | C5 | N | 170.9° | 179.7° |
| C4A | C8A | C8 | C7 | 1.8° | 0.2° |
| C4A | C8A | C8 | H8 | 178.2° | 179.8° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 3.9° | 0.0° |
| C5 | C6 | C7 | H7 | 176.1° | 180.0° |
| C6 | C5 | N | CM1 | 113.8° | 60.0° |
| C6 | C5 | N | CM2 | 100.0° | 53.8° |
| N | C5 | C6 | C7 | 174.6° | 180.0° |
| N | C5 | C6 | H6 | 5.3° | 0.0° |
| C5 | N | CM1 | CM2 | 150.4° | 113.9° |
| C5 | N | CM1 | HM11 | 180.0° | 180.0° |
| C5 | N | CM1 | HM12 | 54.7° | 59.9° |
| C5 | N | CM1 | HM13 | 54.7° | 60.1° |
| C5 | N | CM2 | HM21 | 180.0° | 66.2° |
| C5 | N | CM2 | HM22 | 54.7° | 173.8° |
| C5 | N | CM2 | HM23 | 54.8° | 53.8° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C8A | 1.9° | 0.1° |
| C6 | C7 | C8 | H8 | 178.1° | 180.0° |
| H6 | C6 | C7 | C8 | 176.0° | 179.9° |
| H6 | C6 | C7 | H7 | 3.9° | 0.0° |
| C7 | C8 | C8A | H8 | 180.0° | 180.0° |
| H7 | C7 | C8 | C8A | 178.1° | 180.0° |
| H7 | C7 | C8 | H8 | 1.9° | 0.0° |
| N | CM1 | HM11 | HM12 | 125.3° | 120.1° |
| N | CM1 | HM11 | HM13 | 125.3° | 120.0° |
| N | CM1 | HM12 | HM13 | 112.5° | 120.0° |
| CM1 | N | CM2 | HM21 | 28.7° | 180.0° |
| CM1 | N | CM2 | HM22 | 154.0° | 60.0° |
| CM1 | N | CM2 | HM23 | 96.5° | 60.1° |
| CM2 | N | CM1 | HM11 | 29.6° | 66.1° |
| CM2 | N | CM1 | HM12 | 95.7° | 173.8° |
| CM2 | N | CM1 | HM13 | 154.9° | 53.8° |
| N | CM2 | HM21 | HM22 | 125.3° | 120.1° |
| N | CM2 | HM21 | HM23 | 125.2° | 119.9° |
| N | CM2 | HM22 | HM23 | 113.4° | 120.0° |
| HM11 | CM1 | HM12 | HM13 | 112.5° | 119.9° |
| HM21 | CM2 | HM22 | HM23 | 113.5° | 120.0° |
| O1S | S | O2S | O3S | 111.7° | 123.1° |
| O1S | S | O3S | HOS3 | 76.2° | 67.4° |
| O2S | S | O3S | HOS3 | 49.0° | 67.4° |
