STV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | S | doub | 1.42Å | 1.42Å | |
| C | C1 | sing | 1.53Å | 1.47Å | |
| C1 | S | sing | 1.81Å | 1.65Å | |
| S | O1 | doub | 1.42Å | 1.43Å | |
| S | N | sing | 1.66Å | 1.65Å | |
| N | C2 | sing | 1.47Å | 1.48Å | |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| C3 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | O2 | sing | 1.37Å | 1.37Å | |
| C7 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| O2 | C9 | sing | 1.44Å | 1.43Å | |
| C5 | C6 | sing | 1.39Å | 1.37Å | Aromatic |
| C6 | O3 | sing | 1.37Å | 1.38Å | |
| C9 | O3 | sing | 1.44Å | 1.42Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | S | C1 | 110.9° | 110.6° |
| O | S | O1 | 119.1° | 121.0° |
| O | S | N | 108.2° | 104.3° |
| C | C1 | S | 110.3° | 109.5° |
| C1 | C | H5 | 109.5° | 109.4° |
| C1 | C | H6 | 109.5° | 109.5° |
| C1 | C | H7 | 109.5° | 109.5° |
| C | C1 | H8 | 109.3° | 109.5° |
| C | C1 | H9 | 109.3° | 109.5° |
| C1 | S | O1 | 102.9° | 110.5° |
| C1 | S | N | 109.3° | 104.5° |
| S | C1 | H8 | 109.3° | 109.5° |
| S | C1 | H9 | 109.3° | 109.5° |
| O1 | S | N | 106.0° | 104.2° |
| S | N | C2 | 116.9° | 119.9° |
| S | N | H4 | 107.6° | 120.0° |
| N | C2 | C3 | 118.9° | 109.4° |
| C2 | N | H4 | 107.6° | 120.1° |
| N | C2 | H10 | 107.0° | 109.4° |
| N | C2 | H11 | 107.1° | 109.5° |
| C2 | C3 | C8 | 123.7° | 120.0° |
| C2 | C3 | C4 | 114.6° | 119.9° |
| C3 | C2 | H10 | 107.1° | 109.5° |
| C3 | C2 | H11 | 107.0° | 109.5° |
| C8 | C3 | C4 | 121.7° | 120.1° |
| C3 | C8 | C7 | 114.8° | 120.0° |
| C3 | C8 | H3 | 122.6° | 119.9° |
| C3 | C4 | C5 | 122.8° | 120.2° |
| C3 | C4 | H1 | 118.6° | 119.9° |
| C8 | C7 | O2 | 128.6° | 131.5° |
| C8 | C7 | C6 | 122.8° | 119.9° |
| C7 | C8 | H3 | 122.6° | 120.1° |
| C4 | C5 | C6 | 116.3° | 120.0° |
| C5 | C4 | H1 | 118.6° | 119.9° |
| C4 | C5 | H2 | 121.9° | 120.0° |
| O2 | C7 | C6 | 108.6° | 108.6° |
| C7 | O2 | C9 | 106.6° | 105.5° |
| C7 | C6 | C5 | 121.7° | 119.8° |
| C7 | C6 | O3 | 110.3° | 108.7° |
| O2 | C9 | O3 | 109.1° | 103.8° |
| O2 | C9 | H12 | 109.5° | 110.6° |
| O2 | C9 | H13 | 109.6° | 110.7° |
| C5 | C6 | O3 | 128.0° | 131.5° |
| C6 | C5 | H2 | 121.9° | 120.0° |
| C6 | O3 | C9 | 105.5° | 105.4° |
| O3 | C9 | H12 | 109.6° | 110.6° |
| O3 | C9 | H13 | 109.5° | 110.6° |
| H5 | C | H6 | 109.5° | 109.5° |
| H5 | C | H7 | 109.5° | 109.5° |
| H6 | C | H7 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H10 | C2 | H11 | 109.5° | 109.5° |
| H12 | C9 | H13 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | S | C1 | C | 53.7° | 68.4° |
| O | S | C1 | O1 | 128.4° | 136.8° |
| O | S | C1 | N | 119.2° | 111.6° |
| O | S | O1 | N | 122.1° | 116.7° |
| O | S | N | C2 | 80.0° | 51.1° |
| O | S | N | H4 | 158.9° | 128.9° |
| O | S | C1 | H8 | 66.4° | 171.6° |
| O | S | C1 | H9 | 173.8° | 51.6° |
| C | C1 | S | H8 | 120.1° | 120.0° |
| C | C1 | S | H9 | 120.1° | 120.0° |
| C | C1 | S | O1 | 177.9° | 68.4° |
| C | C1 | S | N | 65.5° | 180.0° |
| C1 | C | H5 | H6 | 120.0° | 120.0° |
| C1 | C | H5 | H7 | 120.0° | 120.0° |
| C1 | C | H6 | H7 | 120.0° | 120.0° |
| C | C1 | H8 | H9 | 119.6° | 120.0° |
| C1 | S | O1 | N | 114.8° | 111.7° |
| C1 | S | N | C2 | 159.1° | 65.0° |
| C1 | S | N | H4 | 38.1° | 115.0° |
| S | C1 | C | H5 | 180.0° | 180.0° |
| S | C1 | C | H6 | 60.0° | 60.0° |
| S | C1 | C | H7 | 60.0° | 60.0° |
| S | C1 | H8 | H9 | 119.7° | 120.0° |
| O1 | S | N | C2 | 48.8° | 178.9° |
| O1 | S | N | H4 | 72.2° | 1.1° |
| O1 | S | C1 | H8 | 62.0° | 51.6° |
| O1 | S | C1 | H9 | 57.7° | 171.6° |
| S | N | C2 | H4 | 121.1° | 180.0° |
| S | N | C2 | C3 | 158.2° | 165.0° |
| N | S | C1 | H8 | 174.4° | 60.0° |
| N | S | C1 | H9 | 54.6° | 60.0° |
| S | N | C2 | H10 | 36.9° | 75.0° |
| S | N | C2 | H11 | 80.4° | 45.0° |
| N | C2 | C3 | H10 | 121.3° | 119.9° |
| N | C2 | C3 | H11 | 121.3° | 120.0° |
| N | C2 | C3 | C8 | 3.3° | 90.0° |
| N | C2 | C3 | C4 | 177.6° | 90.6° |
| N | C2 | H10 | H11 | 115.7° | 120.0° |
| C2 | C3 | C8 | C4 | 179.0° | 179.4° |
| C2 | C3 | C8 | C7 | 178.5° | 180.0° |
| C2 | C3 | C4 | C5 | 178.4° | 180.0° |
| C2 | C3 | C4 | H1 | 1.6° | 0.3° |
| C2 | C3 | C8 | H3 | 1.5° | 0.3° |
| C3 | C2 | N | H4 | 80.7° | 15.0° |
| C3 | C2 | H10 | H11 | 115.7° | 120.1° |
| C3 | C8 | C7 | H3 | 180.0° | 179.7° |
| C8 | C3 | C4 | C5 | 0.7° | 0.6° |
| C3 | C8 | C7 | O2 | 179.7° | 179.8° |
| C3 | C8 | C7 | C6 | 0.1° | 0.3° |
| C8 | C3 | C4 | H1 | 179.3° | 179.8° |
| C8 | C3 | C2 | H10 | 118.1° | 30.0° |
| C8 | C3 | C2 | H11 | 124.6° | 150.0° |
| C4 | C3 | C8 | C7 | 0.5° | 0.5° |
| C3 | C4 | C5 | H1 | 180.0° | 179.6° |
| C3 | C4 | C5 | C6 | 0.3° | 0.4° |
| C3 | C4 | C5 | H2 | 179.8° | 179.7° |
| C4 | C3 | C8 | H3 | 179.5° | 179.7° |
| C4 | C3 | C2 | H10 | 61.0° | 149.5° |
| C4 | C3 | C2 | H11 | 56.3° | 29.4° |
| C8 | C7 | O2 | C6 | 179.6° | 180.0° |
| C8 | C7 | O2 | C9 | 178.6° | 162.7° |
| C8 | C7 | C6 | C5 | 0.6° | 0.0° |
| C8 | C7 | C6 | O3 | 179.7° | 180.0° |
| C4 | C5 | C6 | C7 | 0.4° | 0.1° |
| C4 | C5 | C6 | H2 | 180.0° | 179.9° |
| C4 | C5 | C6 | O3 | 180.0° | 179.9° |
| O2 | C7 | C6 | C5 | 179.8° | 180.0° |
| O2 | C7 | C6 | O3 | 0.1° | 0.0° |
| C7 | O2 | C9 | O3 | 1.7° | 27.1° |
| O2 | C7 | C8 | H3 | 0.3° | 0.0° |
| C7 | O2 | C9 | H12 | 121.6° | 145.7° |
| C7 | O2 | C9 | H13 | 118.2° | 91.5° |
| C6 | C7 | O2 | C9 | 1.0° | 17.3° |
| C7 | C6 | C5 | O3 | 179.6° | 180.0° |
| C7 | C6 | O3 | C9 | 1.1° | 17.3° |
| C7 | C6 | C5 | H2 | 179.6° | 180.0° |
| C6 | C7 | C8 | H3 | 179.8° | 180.0° |
| O2 | C9 | O3 | C6 | 1.7° | 27.1° |
| O2 | C9 | O3 | H12 | 119.9° | 118.6° |
| O2 | C9 | O3 | H13 | 120.0° | 118.7° |
| O2 | C9 | H12 | H13 | 120.2° | 122.9° |
| C5 | C6 | O3 | C9 | 179.2° | 162.8° |
| C6 | C5 | C4 | H1 | 179.7° | 180.0° |
| O3 | C6 | C5 | H2 | 0.0° | 0.0° |
| C6 | O3 | C9 | H12 | 121.6° | 145.7° |
| C6 | O3 | C9 | H13 | 118.2° | 91.6° |
| O3 | C9 | H12 | H13 | 120.2° | 122.7° |
| H1 | C4 | C5 | H2 | 0.3° | 0.1° |
| H4 | N | C2 | H10 | 157.9° | 105.0° |
| H4 | N | C2 | H11 | 40.6° | 135.0° |
| H5 | C | H6 | H7 | 120.0° | 120.0° |
| H5 | C | C1 | H8 | 59.9° | 60.0° |
| H5 | C | C1 | H9 | 59.9° | 60.0° |
| H6 | C | C1 | H8 | 60.1° | 60.0° |
| H6 | C | C1 | H9 | 179.9° | 180.0° |
| H7 | C | C1 | H8 | 179.9° | 180.0° |
| H7 | C | C1 | H9 | 60.1° | 60.0° |
