TMT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C2 | sing | 1.74Å | 1.71Å | Aromatic |
| S1 | C5 | sing | 1.79Å | 1.73Å | Aromatic |
| C2 | N3 | doub | 1.31Å | 1.34Å | Aromatic |
| C2 | C6 | sing | 1.51Å | 1.49Å | |
| N3 | C4 | sing | 1.32Å | 1.40Å | Aromatic |
| N3 | C7 | sing | 1.47Å | 1.48Å | |
| C4 | C5 | doub | 1.36Å | 1.36Å | Aromatic |
| C4 | C8 | sing | 1.51Å | 1.50Å | |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| C6 | H63 | sing | 1.09Å | 1.11Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C7 | H73 | sing | 1.09Å | 1.11Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å | |
| C8 | H82 | sing | 1.09Å | 1.12Å | |
| C8 | H83 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | S1 | C5 | 91.3° | 97.4° |
| S1 | C2 | N3 | 111.1° | 102.2° |
| S1 | C2 | C6 | 123.3° | 128.9° |
| S1 | C5 | C4 | 111.7° | 100.6° |
| S1 | C5 | H5 | 134.1° | 129.7° |
| N3 | C2 | C6 | 125.7° | 129.0° |
| C2 | N3 | C4 | 114.9° | 121.5° |
| C2 | N3 | C7 | 123.6° | 119.3° |
| C2 | C6 | H61 | 123.3° | 109.5° |
| C2 | C6 | H62 | 107.3° | 109.5° |
| C2 | C6 | H63 | 107.4° | 109.4° |
| C4 | N3 | C7 | 121.5° | 119.2° |
| N3 | C4 | C5 | 111.1° | 118.4° |
| N3 | C4 | C8 | 121.4° | 120.8° |
| N3 | C7 | H71 | 123.6° | 109.5° |
| N3 | C7 | H72 | 107.2° | 109.4° |
| N3 | C7 | H73 | 107.2° | 109.5° |
| C5 | C4 | C8 | 127.5° | 120.8° |
| C4 | C5 | H5 | 114.2° | 129.7° |
| C4 | C8 | H81 | 121.4° | 109.5° |
| C4 | C8 | H82 | 108.0° | 109.5° |
| C4 | C8 | H83 | 108.0° | 109.4° |
| H61 | C6 | H62 | 107.3° | 109.4° |
| H61 | C6 | H63 | 107.3° | 109.5° |
| H62 | C6 | H63 | 102.4° | 109.5° |
| H71 | C7 | H72 | 107.1° | 109.4° |
| H71 | C7 | H73 | 107.2° | 109.5° |
| H72 | C7 | H73 | 102.5° | 109.5° |
| H81 | C8 | H82 | 107.9° | 109.5° |
| H81 | C8 | H83 | 108.0° | 109.5° |
| H82 | C8 | H83 | 101.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C2 | N3 | C6 | 179.9° | 179.8° |
| S1 | C2 | N3 | C4 | 0.2° | 0.5° |
| S1 | C2 | N3 | C7 | 179.8° | 179.9° |
| C2 | S1 | C5 | C4 | 0.0° | 0.0° |
| C2 | S1 | C5 | H5 | 179.9° | 180.0° |
| S1 | C2 | C6 | H61 | 180.0° | 0.0° |
| S1 | C2 | C6 | H62 | 54.7° | 120.0° |
| S1 | C2 | C6 | H63 | 54.8° | 120.0° |
| C5 | S1 | C2 | N3 | 0.1° | 0.3° |
| C5 | S1 | C2 | C6 | 179.9° | 180.0° |
| S1 | C5 | C4 | N3 | 0.0° | 0.2° |
| S1 | C5 | C4 | H5 | 180.0° | 179.9° |
| S1 | C5 | C4 | C8 | 179.9° | 180.0° |
| C2 | N3 | C4 | C7 | 179.6° | 179.4° |
| C2 | N3 | C4 | C5 | 0.1° | 0.6° |
| C2 | N3 | C4 | C8 | 180.0° | 179.7° |
| N3 | C2 | C6 | H61 | 0.1° | 179.7° |
| N3 | C2 | C6 | H62 | 125.3° | 60.3° |
| N3 | C2 | C6 | H63 | 125.2° | 59.7° |
| C2 | N3 | C7 | H71 | 180.0° | 96.3° |
| C2 | N3 | C7 | H72 | 54.8° | 23.6° |
| C2 | N3 | C7 | H73 | 54.7° | 143.6° |
| C6 | C2 | N3 | C4 | 179.9° | 179.7° |
| C6 | C2 | N3 | C7 | 0.3° | 0.3° |
| C2 | C6 | H61 | H62 | 125.2° | 120.0° |
| C2 | C6 | H61 | H63 | 125.3° | 120.0° |
| C2 | C6 | H62 | H63 | 112.9° | 120.0° |
| N3 | C4 | C5 | C8 | 179.9° | 179.7° |
| N3 | C4 | C5 | H5 | 180.0° | 179.7° |
| C4 | N3 | C7 | H71 | 0.4° | 84.3° |
| C4 | N3 | C7 | H72 | 124.8° | 155.8° |
| C4 | N3 | C7 | H73 | 125.7° | 35.8° |
| N3 | C4 | C8 | H81 | 180.0° | 83.9° |
| N3 | C4 | C8 | H82 | 54.7° | 36.1° |
| N3 | C4 | C8 | H83 | 54.7° | 156.1° |
| C7 | N3 | C4 | C5 | 179.7° | 180.0° |
| C7 | N3 | C4 | C8 | 0.4° | 0.3° |
| N3 | C7 | H71 | H72 | 125.3° | 119.9° |
| N3 | C7 | H71 | H73 | 125.3° | 120.1° |
| N3 | C7 | H72 | H73 | 112.7° | 120.0° |
| C5 | C4 | C8 | H81 | 0.1° | 95.8° |
| C5 | C4 | C8 | H82 | 125.4° | 144.2° |
| C5 | C4 | C8 | H83 | 125.2° | 24.2° |
| C8 | C4 | C5 | H5 | 0.1° | 0.1° |
| C4 | C8 | H81 | H82 | 125.3° | 120.0° |
| C4 | C8 | H81 | H83 | 125.3° | 120.0° |
| C4 | C8 | H82 | H83 | 113.5° | 120.0° |
| H61 | C6 | H62 | H63 | 112.8° | 120.0° |
| H71 | C7 | H72 | H73 | 112.7° | 120.1° |
| H81 | C8 | H82 | H83 | 113.5° | 120.0° |






