3MH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | doub | 1.35Å | 1.38Å | |
| C5 | N1 | sing | 1.36Å | 1.38Å | |
| C4 | C3 | sing | 1.40Å | 1.39Å | |
| O1 | N1 | sing | 1.42Å | 1.34Å | |
| N1 | C1 | sing | 1.35Å | 1.35Å | |
| C3 | C2 | doub | 1.36Å | 1.35Å | |
| C1 | C2 | sing | 1.40Å | 1.42Å | |
| C1 | S1 | doub | 1.71Å | 1.74Å | |
| C2 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| O1 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | N1 | 120.0° | 120.7° |
| C5 | C4 | C3 | 120.0° | 119.9° |
| C5 | C4 | H5 | 120.0° | 120.1° |
| C4 | C5 | H6 | 120.0° | 119.7° |
| C5 | N1 | O1 | 120.0° | 119.7° |
| C5 | N1 | C1 | 119.9° | 120.8° |
| N1 | C5 | H6 | 120.0° | 119.6° |
| C4 | C3 | C2 | 120.0° | 119.2° |
| C4 | C3 | H4 | 120.0° | 120.3° |
| C3 | C4 | H5 | 120.0° | 120.0° |
| O1 | N1 | C1 | 120.0° | 119.6° |
| N1 | O1 | H7 | 109.5° | 114.0° |
| N1 | C1 | C2 | 120.0° | 120.0° |
| N1 | C1 | S1 | 120.0° | 120.0° |
| C3 | C2 | C1 | 119.9° | 119.4° |
| C3 | C2 | C6 | 120.0° | 120.3° |
| C2 | C3 | H4 | 120.0° | 120.4° |
| C2 | C1 | S1 | 120.0° | 120.0° |
| C1 | C2 | C6 | 120.0° | 120.4° |
| C2 | C6 | H1 | 109.5° | 109.5° |
| C2 | C6 | H2 | 109.5° | 109.5° |
| C2 | C6 | H3 | 109.5° | 109.5° |
| H1 | C6 | H2 | 109.5° | 109.5° |
| H1 | C6 | H3 | 109.5° | 109.4° |
| H2 | C6 | H3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | N1 | H6 | 180.0° | 179.8° |
| C5 | C4 | C3 | H5 | 180.0° | 180.0° |
| C4 | C5 | N1 | O1 | 179.7° | 180.0° |
| C4 | C5 | N1 | C1 | 4.0° | 0.5° |
| C5 | C4 | C3 | C2 | 3.0° | 0.0° |
| C5 | C4 | C3 | H4 | 177.0° | 180.0° |
| N1 | C5 | C4 | C3 | 4.5° | 0.2° |
| C5 | N1 | O1 | C1 | 175.7° | 179.5° |
| C5 | N1 | C1 | C2 | 1.9° | 0.5° |
| C5 | N1 | C1 | S1 | 175.8° | 179.8° |
| N1 | C5 | C4 | H5 | 175.5° | 179.8° |
| C5 | N1 | O1 | H7 | 175.8° | 0.0° |
| C4 | C3 | C2 | H4 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 1.0° | 0.0° |
| C4 | C3 | C2 | C6 | 177.1° | 180.0° |
| C3 | C4 | C5 | H6 | 175.5° | 179.9° |
| O1 | N1 | C1 | C2 | 177.7° | 180.0° |
| O1 | N1 | C1 | S1 | 0.1° | 0.2° |
| O1 | N1 | C5 | H6 | 0.2° | 0.2° |
| N1 | C1 | C2 | C3 | 0.5° | 0.2° |
| N1 | C1 | C2 | S1 | 177.8° | 179.8° |
| N1 | C1 | C2 | C6 | 177.6° | 179.7° |
| C1 | N1 | C5 | H6 | 176.0° | 179.7° |
| C1 | N1 | O1 | H7 | 0.0° | 179.5° |
| C3 | C2 | C1 | C6 | 178.1° | 180.0° |
| C3 | C2 | C1 | S1 | 177.3° | 180.0° |
| C3 | C2 | C6 | H1 | 180.0° | 90.0° |
| C3 | C2 | C6 | H2 | 60.0° | 30.0° |
| C3 | C2 | C6 | H3 | 60.0° | 150.0° |
| C2 | C3 | C4 | H5 | 177.0° | 180.0° |
| C1 | C2 | C6 | H1 | 1.9° | 90.0° |
| C1 | C2 | C6 | H2 | 118.1° | 150.0° |
| C1 | C2 | C6 | H3 | 121.9° | 30.0° |
| C1 | C2 | C3 | H4 | 179.0° | 180.0° |
| S1 | C1 | C2 | C6 | 4.6° | 0.0° |
| C2 | C6 | H1 | H2 | 120.0° | 120.1° |
| C2 | C6 | H1 | H3 | 120.0° | 120.0° |
| C2 | C6 | H2 | H3 | 120.0° | 120.0° |
| C6 | C2 | C3 | H4 | 2.9° | 0.0° |
| H1 | C6 | H2 | H3 | 120.0° | 119.9° |
| H4 | C3 | C4 | H5 | 3.0° | 0.0° |
| H5 | C4 | C5 | H6 | 4.5° | 0.1° |
