5MH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C4 | sing | 1.51Å | 1.50Å | |
| C5 | C4 | doub | 1.35Å | 1.39Å | |
| C5 | N1 | sing | 1.36Å | 1.38Å | |
| C4 | C3 | sing | 1.40Å | 1.37Å | |
| O1 | N1 | sing | 1.42Å | 1.36Å | |
| N1 | C1 | sing | 1.35Å | 1.34Å | |
| C3 | C2 | doub | 1.36Å | 1.35Å | |
| C1 | C2 | sing | 1.40Å | 1.42Å | |
| C1 | S1 | doub | 1.71Å | 1.72Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| 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) |
| C6 | C4 | C5 | 120.0° | 120.0° |
| C6 | C4 | C3 | 120.0° | 120.1° |
| C4 | C6 | H3 | 109.5° | 109.4° |
| C4 | C6 | H4 | 109.4° | 109.5° |
| C4 | C6 | H5 | 109.5° | 109.5° |
| C4 | C5 | N1 | 120.0° | 120.6° |
| C5 | C4 | C3 | 120.0° | 119.9° |
| C4 | C5 | H6 | 120.0° | 119.7° |
| C5 | N1 | O1 | 120.0° | 119.6° |
| C5 | N1 | C1 | 120.0° | 120.8° |
| N1 | C5 | H6 | 120.0° | 119.6° |
| C4 | C3 | C2 | 120.0° | 119.3° |
| C4 | C3 | H2 | 120.0° | 120.3° |
| O1 | N1 | C1 | 120.0° | 119.6° |
| N1 | O1 | H7 | 109.5° | 114.0° |
| N1 | C1 | C2 | 120.1° | 120.0° |
| N1 | C1 | S1 | 120.0° | 120.0° |
| C3 | C2 | C1 | 120.0° | 119.3° |
| C3 | C2 | H1 | 120.0° | 120.3° |
| C2 | C3 | H2 | 120.0° | 120.3° |
| C2 | C1 | S1 | 120.0° | 120.0° |
| C1 | C2 | H1 | 120.0° | 120.4° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H3 | C6 | H5 | 109.4° | 109.5° |
| H4 | C6 | H5 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C4 | C5 | C3 | 180.0° | 180.0° |
| C6 | C4 | C5 | N1 | 180.0° | 179.7° |
| C6 | C4 | C3 | C2 | 180.0° | 180.0° |
| C6 | C4 | C3 | H2 | 0.0° | 0.1° |
| C4 | C6 | H3 | H4 | 120.0° | 120.0° |
| C4 | C6 | H3 | H5 | 120.0° | 120.0° |
| C4 | C6 | H4 | H5 | 120.0° | 120.0° |
| C6 | C4 | C5 | H6 | 0.0° | 0.0° |
| C4 | C5 | N1 | H6 | 180.0° | 179.7° |
| C4 | C5 | N1 | O1 | 180.0° | 180.0° |
| C4 | C5 | N1 | C1 | 0.0° | 0.6° |
| C5 | C4 | C3 | C2 | 0.0° | 0.0° |
| C5 | C4 | C3 | H2 | 180.0° | 180.0° |
| C5 | C4 | C6 | H3 | 180.0° | 180.0° |
| C5 | C4 | C6 | H4 | 60.0° | 60.0° |
| C5 | C4 | C6 | H5 | 60.0° | 60.0° |
| N1 | C5 | C4 | C3 | 0.0° | 0.3° |
| C5 | N1 | O1 | C1 | 180.0° | 179.4° |
| C5 | N1 | C1 | C2 | 0.1° | 0.6° |
| C5 | N1 | C1 | S1 | 180.0° | 179.7° |
| C5 | N1 | O1 | H7 | 180.0° | 180.0° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.0° | 0.0° |
| C4 | C3 | C2 | H1 | 179.9° | 180.0° |
| C3 | C4 | C6 | H3 | 0.0° | 0.0° |
| C3 | C4 | C6 | H4 | 120.0° | 120.0° |
| C3 | C4 | C6 | H5 | 120.0° | 120.0° |
| C3 | C4 | C5 | H6 | 180.0° | 180.0° |
| O1 | N1 | C1 | C2 | 180.0° | 180.0° |
| O1 | N1 | C1 | S1 | 0.0° | 0.3° |
| O1 | N1 | C5 | H6 | 0.0° | 0.3° |
| N1 | C1 | C2 | C3 | 0.1° | 0.3° |
| N1 | C1 | C2 | S1 | 180.0° | 179.7° |
| N1 | C1 | C2 | H1 | 179.9° | 179.7° |
| C1 | N1 | C5 | H6 | 180.0° | 179.7° |
| C1 | N1 | O1 | H7 | 0.0° | 0.5° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | S1 | 180.0° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| S1 | C1 | C2 | H1 | 0.0° | 0.0° |
| H1 | C2 | C3 | H2 | 0.0° | 0.0° |
| H3 | C6 | H4 | H5 | 120.0° | 120.0° |
