ZUG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | N1 | sing | 1.46Å | 1.46Å | |
| C6 | N2 | sing | 1.32Å | 1.33Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| N2 | C7 | doub | 1.32Å | 1.33Å | Aromatic |
| N1 | C1 | sing | 1.47Å | 1.46Å | |
| N1 | S1 | sing | 1.66Å | 1.62Å | |
| C3 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | S1 | sing | 1.76Å | 1.78Å | |
| O1 | S1 | doub | 1.42Å | 1.43Å | |
| S1 | O2 | doub | 1.42Å | 1.43Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C4 | 118.4° | 119.2° |
| C5 | C6 | N2 | 124.0° | 120.7° |
| C6 | C5 | H2 | 120.8° | 120.4° |
| C5 | C6 | H3 | 118.0° | 119.6° |
| C5 | C4 | C3 | 118.9° | 118.4° |
| C5 | C4 | H1 | 120.6° | 120.8° |
| C4 | C5 | H2 | 120.8° | 120.4° |
| C2 | N1 | C1 | 113.9° | 120.0° |
| C2 | N1 | S1 | 114.5° | 120.0° |
| N1 | C2 | H8 | 109.5° | 109.5° |
| N1 | C2 | H9 | 109.4° | 109.5° |
| N1 | C2 | H10 | 109.5° | 109.4° |
| C6 | N2 | C7 | 116.8° | 121.7° |
| N2 | C6 | H3 | 118.0° | 119.6° |
| C4 | C3 | C7 | 118.2° | 119.1° |
| C4 | C3 | S1 | 120.7° | 120.4° |
| C3 | C4 | H1 | 120.6° | 120.8° |
| N2 | C7 | C3 | 123.7° | 120.8° |
| N2 | C7 | H4 | 118.1° | 119.6° |
| C1 | N1 | S1 | 113.4° | 120.0° |
| N1 | C1 | H5 | 109.5° | 109.4° |
| N1 | C1 | H6 | 109.5° | 109.5° |
| N1 | C1 | H7 | 109.5° | 109.5° |
| N1 | S1 | C3 | 106.3° | 107.2° |
| N1 | S1 | O1 | 107.2° | 106.4° |
| N1 | S1 | O2 | 106.4° | 106.4° |
| C7 | C3 | S1 | 121.0° | 120.4° |
| C3 | C7 | H4 | 118.2° | 119.6° |
| C3 | S1 | O1 | 107.3° | 106.4° |
| C3 | S1 | O2 | 108.5° | 106.4° |
| O1 | S1 | O2 | 120.4° | 123.1° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H5 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.4° |
| H8 | C2 | H9 | 109.5° | 109.5° |
| H8 | C2 | H10 | 109.4° | 109.4° |
| H9 | C2 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C5 | C6 | N2 | H3 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 2.3° | 0.1° |
| C5 | C6 | N2 | C7 | 1.0° | 0.2° |
| C6 | C5 | C4 | H1 | 177.7° | 179.7° |
| C4 | C5 | C6 | N2 | 3.0° | 0.1° |
| C5 | C4 | C3 | H1 | 180.0° | 179.8° |
| C5 | C4 | C3 | C7 | 0.1° | 0.2° |
| C5 | C4 | C3 | S1 | 177.4° | 179.7° |
| C4 | C5 | C6 | H3 | 177.0° | 179.9° |
| C2 | N1 | C1 | S1 | 133.4° | 179.7° |
| C2 | N1 | S1 | C3 | 57.2° | 90.3° |
| C2 | N1 | S1 | O1 | 57.4° | 23.3° |
| C2 | N1 | S1 | O2 | 172.6° | 156.1° |
| C2 | N1 | C1 | H5 | 180.0° | 89.7° |
| C2 | N1 | C1 | H6 | 60.0° | 30.3° |
| C2 | N1 | C1 | H7 | 60.0° | 150.3° |
| N1 | C2 | H8 | H9 | 120.0° | 120.0° |
| N1 | C2 | H8 | H10 | 120.0° | 120.0° |
| N1 | C2 | H9 | H10 | 120.0° | 120.0° |
| C6 | N2 | C7 | C3 | 1.6° | 0.5° |
| N2 | C6 | C5 | H2 | 177.0° | 179.9° |
| C6 | N2 | C7 | H4 | 178.4° | 180.0° |
| C4 | C3 | C7 | N2 | 2.1° | 0.5° |
| C4 | C3 | S1 | N1 | 86.8° | 90.0° |
| C4 | C3 | C7 | S1 | 177.3° | 179.9° |
| C4 | C3 | S1 | O1 | 27.6° | 23.5° |
| C4 | C3 | S1 | O2 | 159.1° | 156.4° |
| C3 | C4 | C5 | H2 | 177.7° | 179.9° |
| C4 | C3 | C7 | H4 | 177.9° | 180.0° |
| N2 | C7 | C3 | H4 | 180.0° | 179.5° |
| N2 | C7 | C3 | S1 | 179.4° | 179.4° |
| C7 | N2 | C6 | H3 | 178.9° | 179.6° |
| C1 | N1 | S1 | C3 | 75.9° | 90.0° |
| C1 | N1 | S1 | O1 | 169.5° | 156.4° |
| C1 | N1 | S1 | O2 | 39.5° | 23.5° |
| N1 | C1 | H5 | H6 | 120.0° | 120.0° |
| N1 | C1 | H5 | H7 | 120.0° | 120.0° |
| N1 | C1 | H6 | H7 | 120.0° | 119.9° |
| C1 | N1 | C2 | H8 | 180.0° | 89.9° |
| C1 | N1 | C2 | H9 | 60.0° | 150.0° |
| C1 | N1 | C2 | H10 | 60.0° | 30.0° |
| N1 | S1 | C3 | C7 | 90.4° | 90.1° |
| N1 | S1 | C3 | O1 | 114.5° | 113.5° |
| N1 | S1 | C3 | O2 | 114.0° | 113.6° |
| N1 | S1 | O1 | O2 | 121.6° | 123.0° |
| S1 | N1 | C1 | H5 | 46.6° | 90.0° |
| S1 | N1 | C1 | H6 | 166.6° | 150.0° |
| S1 | N1 | C1 | H7 | 73.4° | 30.1° |
| S1 | N1 | C2 | H8 | 47.2° | 89.7° |
| S1 | N1 | C2 | H9 | 72.9° | 30.3° |
| S1 | N1 | C2 | H10 | 167.2° | 150.3° |
| C7 | C3 | S1 | O1 | 155.2° | 156.4° |
| C7 | C3 | S1 | O2 | 23.7° | 23.5° |
| C7 | C3 | C4 | H1 | 179.9° | 180.0° |
| C3 | S1 | O1 | O2 | 124.6° | 123.0° |
| S1 | C3 | C4 | H1 | 2.6° | 0.1° |
| S1 | C3 | C7 | H4 | 0.6° | 0.1° |
| H1 | C4 | C5 | H2 | 2.3° | 0.3° |
| H2 | C5 | C6 | H3 | 3.0° | 0.1° |
| H5 | C1 | H6 | H7 | 120.0° | 120.1° |
| H8 | C2 | H9 | H10 | 120.0° | 120.0° |
