TM4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C1 | sing | 1.51Å | 1.50Å | |
| C1 | O1 | sing | 1.34Å | 1.35Å | |
| C1 | C2 | doub | 1.35Å | 1.38Å | |
| O2 | C2 | sing | 1.36Å | 1.28Å | |
| O1 | C5 | sing | 1.34Å | 1.32Å | |
| C2 | C3 | sing | 1.42Å | 1.44Å | |
| C5 | C4 | doub | 1.35Å | 1.33Å | |
| C3 | C4 | sing | 1.42Å | 1.40Å | |
| C3 | S1 | doub | 1.71Å | 1.71Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| O2 | H4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | O1 | 117.1° | 119.6° |
| C6 | C1 | C2 | 119.3° | 119.6° |
| C1 | C6 | H1 | 109.5° | 109.5° |
| C1 | C6 | H2 | 109.5° | 109.5° |
| C1 | C6 | H3 | 109.5° | 109.5° |
| O1 | C1 | C2 | 123.7° | 120.8° |
| C1 | O1 | C5 | 117.2° | 122.1° |
| C1 | C2 | O2 | 122.5° | 120.5° |
| C1 | C2 | C3 | 117.9° | 118.9° |
| O2 | C2 | C3 | 119.6° | 120.6° |
| C2 | O2 | H4 | 109.5° | 114.0° |
| O1 | C5 | C4 | 124.6° | 121.0° |
| O1 | C5 | H5 | 117.7° | 119.5° |
| C2 | C3 | C4 | 115.9° | 118.2° |
| C2 | C3 | S1 | 121.4° | 120.9° |
| C5 | C4 | C3 | 120.6° | 119.1° |
| C4 | C5 | H5 | 117.7° | 119.5° |
| C5 | C4 | H6 | 119.7° | 120.4° |
| C4 | C3 | S1 | 122.7° | 120.9° |
| C3 | C4 | H6 | 119.7° | 120.5° |
| H1 | C6 | H2 | 109.4° | 109.4° |
| H1 | C6 | H3 | 109.4° | 109.5° |
| H2 | C6 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | O1 | C2 | 179.6° | 179.8° |
| C6 | C1 | C2 | O2 | 0.5° | 0.0° |
| C6 | C1 | O1 | C5 | 179.6° | 180.0° |
| C6 | C1 | C2 | C3 | 179.8° | 179.8° |
| C1 | C6 | H1 | H2 | 120.0° | 120.0° |
| C1 | C6 | H1 | H3 | 120.0° | 120.0° |
| C1 | C6 | H2 | H3 | 120.0° | 120.0° |
| O1 | C1 | C2 | O2 | 179.8° | 179.8° |
| O1 | C1 | C2 | C3 | 0.2° | 0.4° |
| C1 | O1 | C5 | C4 | 0.4° | 0.0° |
| O1 | C1 | C6 | H1 | 0.0° | 0.0° |
| O1 | C1 | C6 | H2 | 120.0° | 119.9° |
| O1 | C1 | C6 | H3 | 120.0° | 120.1° |
| C1 | O1 | C5 | H5 | 179.6° | 180.0° |
| C1 | C2 | O2 | C3 | 179.7° | 179.8° |
| C2 | C1 | O1 | C5 | 0.1° | 0.2° |
| C1 | C2 | C3 | C4 | 0.1° | 0.5° |
| C1 | C2 | C3 | S1 | 179.6° | 179.8° |
| C2 | C1 | C6 | H1 | 179.6° | 179.8° |
| C2 | C1 | C6 | H2 | 59.6° | 60.3° |
| C2 | C1 | C6 | H3 | 60.3° | 59.7° |
| C1 | C2 | O2 | H4 | 179.6° | 179.9° |
| O2 | C2 | C3 | C4 | 179.8° | 179.7° |
| O2 | C2 | C3 | S1 | 0.1° | 0.0° |
| O1 | C5 | C4 | H5 | 180.0° | 180.0° |
| O1 | C5 | C4 | C3 | 0.5° | 0.0° |
| O1 | C5 | C4 | H6 | 179.5° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.3° |
| C2 | C3 | C4 | S1 | 179.7° | 179.8° |
| C2 | C3 | C4 | H6 | 179.8° | 179.8° |
| C3 | C2 | O2 | H4 | 0.0° | 0.3° |
| C5 | C4 | C3 | H6 | 180.0° | 179.9° |
| C5 | C4 | C3 | S1 | 179.9° | 180.0° |
| C3 | C4 | C5 | H5 | 179.5° | 180.0° |
| S1 | C3 | C4 | H6 | 0.1° | 0.0° |
| H1 | C6 | H2 | H3 | 119.9° | 120.0° |
| H5 | C5 | C4 | H6 | 0.5° | 0.1° |
