MHD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.34Å | 1.41Å | Aromatic |
| C2 | N3 | sing | 1.37Å | 1.35Å | Aromatic |
| O1 | C1 | sing | 1.36Å | 1.44Å | |
| C10 | N3 | sing | 1.46Å | 1.46Å | |
| C1 | C9 | sing | 1.47Å | 1.42Å | Aromatic |
| N3 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C9 | C4 | doub | 1.41Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.42Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.48Å | Aromatic |
| C8 | C7 | doub | 1.37Å | 1.47Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.42Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| O1 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N3 | 107.2° | 109.8° |
| C2 | C1 | O1 | 128.5° | 126.5° |
| C2 | C1 | C9 | 108.1° | 107.0° |
| C1 | C2 | H4 | 126.4° | 125.1° |
| C2 | N3 | C10 | 125.0° | 125.1° |
| C2 | N3 | C4 | 110.7° | 109.8° |
| N3 | C2 | H4 | 126.4° | 125.0° |
| O1 | C1 | C9 | 123.5° | 126.5° |
| C1 | O1 | H9 | 109.5° | 114.0° |
| C10 | N3 | C4 | 124.4° | 125.1° |
| N3 | C10 | H1 | 109.5° | 109.5° |
| N3 | C10 | H2 | 109.5° | 109.5° |
| N3 | C10 | H3 | 109.5° | 109.4° |
| C1 | C9 | C4 | 105.8° | 106.2° |
| C1 | C9 | C8 | 133.2° | 133.9° |
| N3 | C4 | C9 | 108.3° | 107.2° |
| N3 | C4 | C5 | 132.1° | 133.4° |
| C4 | C9 | C8 | 121.0° | 119.9° |
| C9 | C4 | C5 | 119.5° | 119.4° |
| C9 | C8 | C7 | 119.5° | 119.8° |
| C9 | C8 | H8 | 120.2° | 120.1° |
| C4 | C5 | C6 | 119.7° | 119.7° |
| C4 | C5 | H5 | 120.2° | 120.2° |
| C8 | C7 | C6 | 119.6° | 120.5° |
| C8 | C7 | H7 | 120.2° | 119.7° |
| C7 | C8 | H8 | 120.3° | 120.1° |
| C5 | C6 | C7 | 120.6° | 120.7° |
| C6 | C5 | H5 | 120.1° | 120.1° |
| C5 | C6 | H6 | 119.7° | 119.6° |
| C7 | C6 | H6 | 119.7° | 119.7° |
| C6 | C7 | H7 | 120.2° | 119.7° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H1 | C10 | H3 | 109.5° | 109.4° |
| H2 | C10 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N3 | H4 | 180.0° | 179.9° |
| C2 | C1 | O1 | C9 | 179.9° | 179.9° |
| C1 | C2 | N3 | C10 | 179.9° | 180.0° |
| C1 | C2 | N3 | C4 | 0.2° | 0.3° |
| C2 | C1 | C9 | C4 | 0.2° | 0.0° |
| C2 | C1 | C9 | C8 | 179.5° | 179.8° |
| C2 | C1 | O1 | H9 | 180.0° | 90.0° |
| N3 | C2 | C1 | O1 | 179.9° | 180.0° |
| C2 | N3 | C10 | C4 | 179.8° | 179.6° |
| N3 | C2 | C1 | C9 | 0.0° | 0.2° |
| C2 | N3 | C4 | C9 | 0.4° | 0.2° |
| C2 | N3 | C4 | C5 | 180.0° | 179.7° |
| C2 | N3 | C10 | H1 | 180.0° | 89.7° |
| C2 | N3 | C10 | H2 | 60.0° | 30.4° |
| C2 | N3 | C10 | H3 | 60.0° | 150.4° |
| O1 | C1 | C9 | C4 | 179.9° | 179.9° |
| O1 | C1 | C9 | C8 | 0.6° | 0.1° |
| O1 | C1 | C2 | H4 | 0.1° | 0.0° |
| C10 | N3 | C4 | C9 | 179.8° | 179.9° |
| C10 | N3 | C4 | C5 | 0.2° | 0.1° |
| N3 | C10 | H1 | H2 | 120.0° | 120.0° |
| N3 | C10 | H1 | H3 | 120.0° | 120.0° |
| N3 | C10 | H2 | H3 | 120.0° | 120.0° |
| C10 | N3 | C2 | H4 | 0.1° | 0.1° |
| C1 | C9 | C4 | N3 | 0.3° | 0.1° |
| C1 | C9 | C4 | C8 | 179.4° | 179.9° |
| C1 | C9 | C4 | C5 | 180.0° | 179.9° |
| C1 | C9 | C8 | C7 | 179.9° | 179.8° |
| C9 | C1 | C2 | H4 | 180.0° | 179.9° |
| C1 | C9 | C8 | H8 | 0.1° | 0.2° |
| C9 | C1 | O1 | H9 | 0.1° | 89.8° |
| N3 | C4 | C9 | C5 | 179.7° | 180.0° |
| N3 | C4 | C9 | C8 | 179.8° | 180.0° |
| N3 | C4 | C5 | C6 | 179.6° | 180.0° |
| C4 | N3 | C10 | H1 | 0.2° | 90.0° |
| C4 | N3 | C10 | H2 | 120.2° | 150.0° |
| C4 | N3 | C10 | H3 | 119.8° | 30.0° |
| C4 | N3 | C2 | H4 | 179.8° | 179.8° |
| N3 | C4 | C5 | H5 | 0.4° | 0.0° |
| C4 | C9 | C8 | C7 | 0.7° | 0.0° |
| C9 | C4 | C5 | C6 | 0.0° | 0.0° |
| C9 | C4 | C5 | H5 | 180.0° | 180.0° |
| C4 | C9 | C8 | H8 | 179.3° | 180.0° |
| C8 | C9 | C4 | C5 | 0.5° | 0.0° |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.4° | 0.1° |
| C9 | C8 | C7 | H7 | 179.7° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.3° | 0.1° |
| C4 | C5 | C6 | H6 | 179.7° | 180.0° |
| C8 | C7 | C6 | C5 | 0.2° | 0.1° |
| C8 | C7 | C6 | H7 | 180.0° | 179.9° |
| C8 | C7 | C6 | H6 | 179.9° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | H7 | 179.8° | 180.0° |
| C7 | C6 | C5 | H5 | 179.6° | 180.0° |
| C6 | C7 | C8 | H8 | 179.7° | 179.9° |
| H1 | C10 | H2 | H3 | 120.0° | 120.0° |
| H5 | C5 | C6 | H6 | 0.3° | 0.1° |
| H6 | C6 | C7 | H7 | 0.2° | 0.1° |
| H7 | C7 | C8 | H8 | 0.3° | 0.0° |
