SVO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N | sing | 1.47Å | 1.47Å | |
| C7 | C6 | doub | 1.38Å | 1.35Å | Aromatic |
| C7 | C2 | sing | 1.39Å | 1.34Å | Aromatic |
| N | C2 | sing | 1.40Å | 1.37Å | |
| N | C | sing | 1.47Å | 1.47Å | |
| C6 | C5 | sing | 1.38Å | 1.36Å | Aromatic |
| O1 | N2 | sing | 1.22Å | 1.22Å | |
| C2 | C3 | doub | 1.39Å | 1.37Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.21Å | |
| N2 | O2 | doub | 1.22Å | 1.31Å | |
| N1 | S | sing | 1.66Å | 1.80Å | |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | S | sing | 1.76Å | 1.76Å | |
| C3 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| O3 | S | doub | 1.42Å | 1.41Å | |
| S | O | doub | 1.42Å | 1.41Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N | C2 | 120.4° | 120.0° |
| C1 | N | C | 107.9° | 120.0° |
| N | C1 | H3 | 109.5° | 109.5° |
| N | C1 | H4 | 109.5° | 109.5° |
| N | C1 | H5 | 109.5° | 109.5° |
| C6 | C7 | C2 | 124.4° | 120.0° |
| C7 | C6 | C5 | 118.7° | 120.0° |
| C6 | C7 | H2 | 117.8° | 120.1° |
| C7 | C6 | H6 | 120.6° | 119.9° |
| C7 | C2 | N | 121.8° | 120.1° |
| C7 | C2 | C3 | 116.8° | 119.8° |
| C2 | C7 | H2 | 117.8° | 120.0° |
| C2 | N | C | 119.8° | 120.0° |
| N | C2 | C3 | 121.4° | 120.1° |
| N | C | H9 | 109.5° | 109.4° |
| N | C | H10 | 109.5° | 109.5° |
| N | C | H11 | 109.5° | 109.5° |
| C6 | C5 | C4 | 119.4° | 120.2° |
| C6 | C5 | S | 121.6° | 119.9° |
| C5 | C6 | H6 | 120.6° | 120.0° |
| O1 | N2 | N1 | 114.0° | 120.0° |
| O1 | N2 | O2 | 120.0° | 120.0° |
| C2 | C3 | C4 | 121.4° | 119.9° |
| C2 | C3 | H8 | 119.3° | 120.0° |
| N1 | N2 | O2 | 125.1° | 120.1° |
| N2 | N1 | S | 109.7° | 119.9° |
| N2 | N1 | H1 | 125.2° | 120.0° |
| N1 | S | C5 | 111.3° | 107.2° |
| N1 | S | O3 | 104.2° | 106.4° |
| N1 | S | O | 106.7° | 106.4° |
| S | N1 | H1 | 125.1° | 120.1° |
| C4 | C5 | S | 118.9° | 119.9° |
| C5 | C4 | C3 | 119.1° | 120.1° |
| C5 | C4 | H7 | 120.4° | 120.0° |
| C5 | S | O3 | 105.0° | 106.4° |
| C5 | S | O | 106.5° | 106.4° |
| C3 | C4 | H7 | 120.5° | 120.0° |
| C4 | C3 | H8 | 119.3° | 120.1° |
| O3 | S | O | 123.1° | 123.1° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H3 | C1 | H5 | 109.5° | 109.4° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H9 | C | H10 | 109.5° | 109.5° |
| H9 | C | H11 | 109.4° | 109.5° |
| H10 | C | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N | C2 | C7 | 9.7° | 0.0° |
| C1 | N | C2 | C | 138.3° | 180.0° |
| C1 | N | C2 | C3 | 168.3° | 179.9° |
| N | C1 | H3 | H4 | 120.0° | 120.0° |
| N | C1 | H3 | H5 | 120.0° | 120.0° |
| N | C1 | H4 | H5 | 120.0° | 120.0° |
| C1 | N | C | H9 | 180.0° | 90.0° |
| C1 | N | C | H10 | 60.0° | 150.0° |
| C1 | N | C | H11 | 60.0° | 29.9° |
| C6 | C7 | C2 | H2 | 180.0° | 179.7° |
| C6 | C7 | C2 | N | 176.1° | 180.0° |
| C7 | C6 | C5 | H6 | 180.0° | 180.0° |
| C6 | C7 | C2 | C3 | 2.0° | 0.0° |
| C7 | C6 | C5 | C4 | 5.7° | 0.0° |
| C7 | C6 | C5 | S | 178.7° | 180.0° |
| C7 | C2 | N | C3 | 178.0° | 179.9° |
| C7 | C2 | N | C | 147.9° | 180.0° |
| C2 | C7 | C6 | C5 | 2.0° | 0.0° |
| C7 | C2 | C3 | C4 | 2.3° | 0.1° |
| C2 | C7 | C6 | H6 | 178.0° | 180.0° |
| C7 | C2 | C3 | H8 | 177.7° | 179.9° |
| N | C2 | C3 | C4 | 175.8° | 180.0° |
| N | C2 | C7 | H2 | 3.9° | 0.2° |
| C2 | N | C1 | H3 | 180.0° | 90.0° |
| C2 | N | C1 | H4 | 60.0° | 150.0° |
| C2 | N | C1 | H5 | 60.0° | 30.0° |
| N | C2 | C3 | H8 | 4.2° | 0.0° |
| C2 | N | C | H9 | 37.2° | 90.0° |
| C2 | N | C | H10 | 82.9° | 30.0° |
| C2 | N | C | H11 | 157.2° | 150.0° |
| C | N | C2 | C3 | 30.1° | 0.0° |
| C | N | C1 | H3 | 37.4° | 90.1° |
| C | N | C1 | H4 | 82.6° | 30.0° |
| C | N | C1 | H5 | 157.4° | 150.0° |
| N | C | H9 | H10 | 120.0° | 120.0° |
| N | C | H9 | H11 | 120.0° | 120.0° |
| N | C | H10 | H11 | 120.0° | 120.0° |
| C6 | C5 | S | N1 | 27.7° | 90.0° |
| C6 | C5 | C4 | S | 175.7° | 179.9° |
| C6 | C5 | C4 | C3 | 5.3° | 0.1° |
| C6 | C5 | S | O3 | 84.4° | 156.5° |
| C6 | C5 | S | O | 143.6° | 23.6° |
| C5 | C6 | C7 | H2 | 178.0° | 179.7° |
| C6 | C5 | C4 | H7 | 174.7° | 180.0° |
| O1 | N2 | N1 | O2 | 168.9° | 180.0° |
| O1 | N2 | N1 | S | 164.9° | 180.0° |
| O1 | N2 | N1 | H1 | 15.1° | 0.3° |
| C2 | C3 | C4 | C5 | 1.3° | 0.1° |
| C2 | C3 | C4 | H8 | 180.0° | 180.0° |
| C3 | C2 | C7 | H2 | 178.0° | 179.7° |
| C2 | C3 | C4 | H7 | 178.7° | 180.0° |
| N2 | N1 | S | H1 | 180.0° | 179.7° |
| N2 | N1 | S | C5 | 44.1° | 59.7° |
| N2 | N1 | S | O3 | 156.8° | 173.3° |
| N2 | N1 | S | O | 71.7° | 53.8° |
| O2 | N2 | N1 | S | 26.1° | 0.0° |
| O2 | N2 | N1 | H1 | 153.9° | 179.7° |
| N1 | S | C5 | C4 | 156.7° | 89.9° |
| N1 | S | C5 | O3 | 112.1° | 113.5° |
| N1 | S | C5 | O | 115.9° | 113.6° |
| N1 | S | O3 | O | 121.2° | 122.9° |
| C5 | C4 | C3 | H7 | 180.0° | 180.0° |
| C4 | C5 | S | O3 | 91.2° | 23.6° |
| C4 | C5 | S | O | 40.8° | 156.5° |
| C4 | C5 | C6 | H6 | 174.3° | 180.0° |
| C5 | C4 | C3 | H8 | 178.7° | 179.9° |
| S | C5 | C4 | C3 | 179.0° | 180.0° |
| C5 | S | O3 | O | 121.7° | 123.0° |
| C5 | S | N1 | H1 | 135.9° | 120.0° |
| S | C5 | C6 | H6 | 1.2° | 0.0° |
| S | C5 | C4 | H7 | 1.0° | 0.0° |
| O3 | S | N1 | H1 | 23.2° | 6.4° |
| O | S | N1 | H1 | 108.3° | 126.5° |
| H2 | C7 | C6 | H6 | 2.0° | 0.3° |
| H3 | C1 | H4 | H5 | 120.0° | 120.0° |
| H7 | C4 | C3 | H8 | 1.3° | 0.1° |
| H9 | C | H10 | H11 | 120.0° | 120.0° |
