TZE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | doub | 1.31Å | 1.39Å | Aromatic |
| C1 | S1 | sing | 1.74Å | 1.77Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| N1 | C2 | sing | 1.32Å | 1.47Å | Aromatic |
| C2 | C3 | doub | 1.36Å | 1.37Å | Aromatic |
| C2 | CM | sing | 1.51Å | 1.54Å | |
| C3 | S1 | sing | 1.79Å | 1.75Å | Aromatic |
| C3 | C1' | sing | 1.51Å | 1.52Å | |
| CM | H1M | sing | 1.09Å | 1.11Å | |
| CM | H2M | sing | 1.09Å | 1.12Å | |
| CM | H3M | sing | 1.09Å | 1.11Å | |
| C1' | C2' | sing | 1.53Å | 1.55Å | |
| C1' | H11' | sing | 1.09Å | 1.11Å | |
| C1' | H12' | sing | 1.09Å | 1.11Å | |
| C2' | OXT | sing | 1.43Å | 1.43Å | |
| C2' | H21' | sing | 1.09Å | 1.11Å | |
| C2' | H22' | sing | 1.09Å | 1.11Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | S1 | 110.9° | 102.1° |
| N1 | C1 | H1 | 114.7° | 128.9° |
| C1 | N1 | C2 | 114.6° | 121.5° |
| S1 | C1 | H1 | 134.4° | 128.9° |
| C1 | S1 | C3 | 90.0° | 97.4° |
| N1 | C2 | C3 | 108.8° | 118.4° |
| N1 | C2 | CM | 122.4° | 120.9° |
| C3 | C2 | CM | 128.3° | 120.7° |
| C2 | C3 | S1 | 115.7° | 100.5° |
| C2 | C3 | C1' | 131.1° | 129.8° |
| C2 | CM | H1M | 122.4° | 109.4° |
| C2 | CM | H2M | 107.6° | 109.5° |
| C2 | CM | H3M | 107.6° | 109.4° |
| S1 | C3 | C1' | 113.0° | 129.7° |
| C3 | C1' | C2' | 113.5° | 109.5° |
| C3 | C1' | H11' | 110.7° | 109.5° |
| C3 | C1' | H12' | 110.7° | 109.5° |
| H1M | CM | H2M | 107.6° | 109.5° |
| H1M | CM | H3M | 107.6° | 109.4° |
| H2M | CM | H3M | 102.2° | 109.5° |
| C2' | C1' | H11' | 110.8° | 109.5° |
| C2' | C1' | H12' | 110.7° | 109.4° |
| C1' | C2' | OXT | 105.7° | 109.5° |
| C1' | C2' | H21' | 113.6° | 109.5° |
| C1' | C2' | H22' | 113.6° | 109.4° |
| H11' | C1' | H12' | 99.6° | 109.5° |
| OXT | C2' | H21' | 113.6° | 109.5° |
| OXT | C2' | H22' | 113.6° | 109.5° |
| C2' | OXT | HXT | 105.7° | 106.8° |
| H21' | C2' | H22' | 96.8° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | S1 | H1 | 180.0° | 180.0° |
| C1 | N1 | C2 | C3 | 1.6° | 0.3° |
| C1 | N1 | C2 | CM | 171.3° | 180.0° |
| N1 | C1 | S1 | C3 | 0.5° | 0.2° |
| S1 | C1 | N1 | C2 | 1.3° | 0.0° |
| C1 | S1 | C3 | C2 | 0.4° | 0.3° |
| C1 | S1 | C3 | C1' | 176.0° | 180.0° |
| H1 | C1 | N1 | C2 | 178.7° | 180.0° |
| H1 | C1 | S1 | C3 | 179.5° | 179.8° |
| N1 | C2 | C3 | CM | 172.3° | 179.7° |
| N1 | C2 | C3 | S1 | 1.2° | 0.4° |
| N1 | C2 | C3 | C1' | 174.4° | 179.9° |
| N1 | C2 | CM | H1M | 180.0° | 90.0° |
| N1 | C2 | CM | H2M | 54.7° | 149.9° |
| N1 | C2 | CM | H3M | 54.7° | 29.9° |
| C2 | C3 | S1 | C1' | 176.4° | 179.7° |
| C3 | C2 | CM | H1M | 8.7° | 90.4° |
| C3 | C2 | CM | H2M | 133.9° | 29.7° |
| C3 | C2 | CM | H3M | 116.6° | 149.7° |
| C2 | C3 | C1' | C2' | 87.2° | 89.6° |
| C2 | C3 | C1' | H11' | 147.5° | 150.4° |
| C2 | C3 | C1' | H12' | 38.0° | 30.4° |
| CM | C2 | C3 | S1 | 171.1° | 179.9° |
| CM | C2 | C3 | C1' | 13.3° | 0.2° |
| C2 | CM | H1M | H2M | 125.2° | 120.1° |
| C2 | CM | H1M | H3M | 125.3° | 119.9° |
| C2 | CM | H2M | H3M | 113.2° | 120.0° |
| S1 | C3 | C1' | C2' | 97.1° | 90.1° |
| S1 | C3 | C1' | H11' | 28.2° | 29.9° |
| S1 | C3 | C1' | H12' | 137.7° | 150.0° |
| C3 | C1' | C2' | H11' | 125.2° | 120.0° |
| C3 | C1' | C2' | H12' | 125.2° | 120.0° |
| C3 | C1' | H11' | H12' | 116.6° | 120.0° |
| C3 | C1' | C2' | OXT | 82.4° | 179.9° |
| C3 | C1' | C2' | H21' | 152.3° | 59.9° |
| C3 | C1' | C2' | H22' | 42.8° | 60.0° |
| H1M | CM | H2M | H3M | 113.2° | 120.0° |
| C2' | C1' | H11' | H12' | 116.6° | 119.9° |
| C1' | C2' | OXT | H21' | 125.3° | 120.0° |
| C1' | C2' | OXT | H22' | 125.2° | 120.0° |
| C1' | C2' | H21' | H22' | 119.5° | 119.9° |
| C1' | C2' | OXT | HXT | 180.0° | 180.0° |
| H11' | C1' | C2' | OXT | 42.8° | 60.0° |
| H11' | C1' | C2' | H21' | 82.5° | 180.0° |
| H11' | C1' | C2' | H22' | 168.1° | 60.0° |
| H12' | C1' | C2' | OXT | 152.4° | 60.0° |
| H12' | C1' | C2' | H21' | 27.1° | 60.0° |
| H12' | C1' | C2' | H22' | 82.4° | 180.0° |
| OXT | C2' | H21' | H22' | 119.6° | 120.0° |
| H21' | C2' | OXT | HXT | 54.8° | 60.0° |
| H22' | C2' | OXT | HXT | 54.7° | 60.0° |
