YTZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | S2 | sing | 1.76Å | 1.74Å | Aromatic |
| C7 | C6 | doub | 1.33Å | 1.40Å | Aromatic |
| S2 | C5 | sing | 1.71Å | 1.74Å | Aromatic |
| C6 | N3 | sing | 1.32Å | 1.38Å | Aromatic |
| C5 | N3 | doub | 1.30Å | 1.36Å | Aromatic |
| C5 | N2 | sing | 1.39Å | 1.38Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| O1 | S1 | doub | 1.42Å | 1.44Å | |
| N2 | S1 | sing | 1.66Å | 1.63Å | |
| C9 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| S1 | C4 | sing | 1.76Å | 1.59Å | |
| S1 | O2 | doub | 1.42Å | 1.44Å | |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | N1 | sing | 1.40Å | 1.35Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S2 | C7 | C6 | 106.8° | 108.1° |
| C7 | S2 | C5 | 93.2° | 90.4° |
| S2 | C7 | H8 | 126.6° | 125.9° |
| C7 | C6 | N3 | 116.9° | 114.5° |
| C6 | C7 | H8 | 126.6° | 126.0° |
| C7 | C6 | H9 | 121.6° | 122.7° |
| S2 | C5 | N3 | 110.9° | 110.1° |
| S2 | C5 | N2 | 123.7° | 124.9° |
| C6 | N3 | C5 | 112.3° | 116.9° |
| N3 | C6 | H9 | 121.6° | 122.8° |
| N3 | C5 | N2 | 125.3° | 125.0° |
| C5 | N2 | S1 | 128.3° | 120.0° |
| C5 | N2 | H7 | 104.6° | 119.9° |
| C9 | C8 | C4 | 119.0° | 120.1° |
| C8 | C9 | C1 | 119.8° | 120.0° |
| C9 | C8 | H3 | 120.5° | 120.0° |
| C8 | C9 | H4 | 120.1° | 120.0° |
| C8 | C4 | S1 | 120.0° | 120.0° |
| C8 | C4 | C3 | 121.3° | 120.1° |
| C4 | C8 | H3 | 120.5° | 119.9° |
| O1 | S1 | N2 | 111.2° | 106.4° |
| O1 | S1 | C4 | 110.2° | 106.4° |
| O1 | S1 | O2 | 107.9° | 123.1° |
| N2 | S1 | C4 | 108.3° | 107.2° |
| N2 | S1 | O2 | 109.1° | 106.4° |
| S1 | N2 | H7 | 104.6° | 120.0° |
| C9 | C1 | N1 | 120.0° | 120.1° |
| C9 | C1 | C2 | 121.0° | 119.8° |
| C1 | C9 | H4 | 120.1° | 120.0° |
| C4 | S1 | O2 | 110.0° | 106.4° |
| S1 | C4 | C3 | 118.7° | 119.9° |
| C4 | C3 | C2 | 119.4° | 120.1° |
| C4 | C3 | H1 | 120.3° | 119.9° |
| N1 | C1 | C2 | 119.0° | 120.1° |
| C1 | N1 | H5 | 109.5° | 120.0° |
| C1 | N1 | H6 | 109.4° | 119.9° |
| C1 | C2 | C3 | 119.4° | 119.9° |
| C1 | C2 | H2 | 120.3° | 120.0° |
| C2 | C3 | H1 | 120.3° | 119.9° |
| C3 | C2 | H2 | 120.3° | 120.0° |
| H5 | N1 | H6 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S2 | C7 | C6 | H8 | 180.0° | 180.0° |
| S2 | C7 | C6 | N3 | 0.2° | 0.0° |
| C7 | S2 | C5 | N3 | 1.1° | 0.0° |
| C7 | S2 | C5 | N2 | 179.1° | 179.7° |
| S2 | C7 | C6 | H9 | 179.8° | 180.0° |
| C6 | C7 | S2 | C5 | 0.5° | 0.0° |
| C7 | C6 | N3 | H9 | 180.0° | 180.0° |
| C7 | C6 | N3 | C5 | 1.0° | 0.0° |
| S2 | C5 | N3 | C6 | 1.4° | 0.0° |
| S2 | C5 | N3 | N2 | 178.0° | 179.7° |
| S2 | C5 | N2 | S1 | 133.6° | 0.3° |
| S2 | C5 | N2 | H7 | 11.1° | 179.7° |
| C5 | S2 | C7 | H8 | 179.5° | 180.0° |
| C6 | N3 | C5 | N2 | 179.3° | 179.7° |
| N3 | C6 | C7 | H8 | 179.8° | 180.0° |
| N3 | C5 | N2 | S1 | 48.7° | 180.0° |
| N3 | C5 | N2 | H7 | 171.1° | 0.0° |
| C5 | N3 | C6 | H9 | 179.0° | 180.0° |
| C5 | N2 | S1 | O1 | 100.2° | 178.6° |
| C5 | N2 | S1 | H7 | 122.5° | 180.0° |
| C5 | N2 | S1 | C4 | 21.1° | 65.0° |
| C5 | N2 | S1 | O2 | 140.9° | 48.6° |
| C9 | C8 | C4 | H3 | 180.0° | 180.0° |
| C8 | C9 | C1 | H4 | 180.0° | 179.9° |
| C9 | C8 | C4 | S1 | 179.1° | 180.0° |
| C9 | C8 | C4 | C3 | 0.6° | 0.2° |
| C8 | C9 | C1 | N1 | 179.8° | 180.0° |
| C8 | C9 | C1 | C2 | 0.0° | 0.2° |
| C8 | C4 | S1 | O1 | 18.4° | 156.2° |
| C8 | C4 | S1 | N2 | 103.5° | 90.2° |
| C4 | C8 | C9 | C1 | 0.3° | 0.0° |
| C8 | C4 | S1 | C3 | 178.5° | 179.8° |
| C8 | C4 | S1 | O2 | 137.3° | 23.3° |
| C8 | C4 | C3 | C2 | 0.5° | 0.2° |
| C8 | C4 | C3 | H1 | 179.5° | 179.8° |
| C4 | C8 | C9 | H4 | 179.7° | 179.9° |
| O1 | S1 | N2 | C4 | 121.3° | 113.6° |
| O1 | S1 | N2 | O2 | 119.0° | 132.9° |
| O1 | S1 | C4 | O2 | 118.9° | 132.9° |
| O1 | S1 | C4 | C3 | 163.1° | 23.6° |
| O1 | S1 | N2 | H7 | 22.3° | 1.4° |
| N2 | S1 | C4 | O2 | 119.2° | 113.6° |
| N2 | S1 | C4 | C3 | 75.0° | 90.0° |
| C9 | C1 | N1 | C2 | 179.8° | 179.8° |
| C9 | C1 | C2 | C3 | 0.1° | 0.2° |
| C9 | C1 | C2 | H2 | 179.9° | 179.8° |
| C1 | C9 | C8 | H3 | 179.7° | 180.0° |
| C9 | C1 | N1 | H5 | 180.0° | 0.0° |
| C9 | C1 | N1 | H6 | 60.0° | 179.9° |
| S1 | C4 | C3 | C2 | 179.0° | 180.0° |
| S1 | C4 | C3 | H1 | 1.0° | 0.0° |
| S1 | C4 | C8 | H3 | 0.9° | 0.0° |
| C4 | S1 | N2 | H7 | 143.6° | 115.0° |
| O2 | S1 | C4 | C3 | 44.2° | 156.5° |
| O2 | S1 | N2 | H7 | 96.6° | 131.4° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C4 | C3 | C2 | H1 | 180.0° | 180.0° |
| C4 | C3 | C2 | H2 | 179.9° | 180.0° |
| C3 | C4 | C8 | H3 | 179.4° | 179.8° |
| N1 | C1 | C2 | C3 | 179.9° | 180.0° |
| N1 | C1 | C2 | H2 | 0.1° | 0.0° |
| N1 | C1 | C9 | H4 | 0.2° | 0.1° |
| C1 | N1 | H5 | H6 | 120.0° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | H1 | 179.9° | 180.0° |
| C2 | C1 | C9 | H4 | 180.0° | 179.7° |
| C2 | C1 | N1 | H5 | 0.2° | 179.8° |
| C2 | C1 | N1 | H6 | 119.8° | 0.2° |
| H1 | C3 | C2 | H2 | 0.1° | 0.0° |
| H3 | C8 | C9 | H4 | 0.3° | 0.1° |
| H8 | C7 | C6 | H9 | 0.2° | 0.0° |
