DMD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C2 | sing | 1.36Å | 1.35Å | Aromatic |
| N3 | C3A | sing | 1.38Å | 1.39Å | Aromatic |
| N3 | HN31 | sing | 0.97Å | 1.02Å | |
| N1 | C2 | doub | 1.30Å | 1.31Å | Aromatic |
| N1 | C7A | sing | 1.36Å | 1.41Å | Aromatic |
| C2 | H21 | sing | 1.08Å | 1.10Å | |
| C7A | C3A | doub | 1.40Å | 1.37Å | Aromatic |
| C7A | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C3A | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | H41 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C8 | sing | 1.51Å | 1.52Å | |
| C6 | C7 | doub | 1.37Å | 1.39Å | Aromatic |
| C6 | C9 | sing | 1.51Å | 1.52Å | |
| C7 | H71 | sing | 1.08Å | 1.10Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| C8 | H83 | sing | 1.09Å | 1.11Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| C9 | H93 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N3 | C3A | 105.9° | 107.3° |
| C2 | N3 | HN31 | 125.9° | 126.3° |
| N3 | C2 | N1 | 113.7° | 110.1° |
| N3 | C2 | H21 | 124.3° | 124.9° |
| C3A | N3 | HN31 | 128.3° | 126.4° |
| N3 | C3A | C7A | 106.9° | 106.0° |
| N3 | C3A | C4 | 132.7° | 134.1° |
| C2 | N1 | C7A | 104.9° | 109.6° |
| N1 | C2 | H21 | 122.0° | 125.0° |
| N1 | C7A | C3A | 108.6° | 107.0° |
| N1 | C7A | C7 | 131.3° | 133.6° |
| C3A | C7A | C7 | 120.1° | 119.5° |
| C7A | C3A | C4 | 120.3° | 119.9° |
| C7A | C7 | C6 | 120.2° | 119.9° |
| C7A | C7 | H71 | 120.1° | 120.1° |
| C3A | C4 | C5 | 120.3° | 119.7° |
| C3A | C4 | H41 | 119.7° | 120.2° |
| C5 | C4 | H41 | 120.0° | 120.1° |
| C4 | C5 | C6 | 119.8° | 120.4° |
| C4 | C5 | C8 | 120.3° | 119.8° |
| C6 | C5 | C8 | 119.8° | 119.7° |
| C5 | C6 | C7 | 119.3° | 120.7° |
| C5 | C6 | C9 | 119.5° | 119.6° |
| C5 | C8 | H81 | 120.3° | 109.5° |
| C5 | C8 | H82 | 108.3° | 109.5° |
| C5 | C8 | H83 | 108.3° | 109.4° |
| C7 | C6 | C9 | 121.2° | 119.7° |
| C6 | C7 | H71 | 119.7° | 120.1° |
| C6 | C9 | H91 | 119.5° | 109.5° |
| C6 | C9 | H92 | 108.6° | 109.5° |
| C6 | C9 | H93 | 108.6° | 109.5° |
| H81 | C8 | H82 | 108.4° | 109.5° |
| H81 | C8 | H83 | 108.4° | 109.4° |
| H82 | C8 | H83 | 101.6° | 109.6° |
| H91 | C9 | H92 | 108.6° | 109.4° |
| H91 | C9 | H93 | 108.6° | 109.4° |
| H92 | C9 | H93 | 101.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N3 | C3A | HN31 | 180.0° | 180.0° |
| N3 | C2 | N1 | H21 | 180.0° | 179.9° |
| N3 | C2 | N1 | C7A | 0.4° | 0.1° |
| C2 | N3 | C3A | C7A | 2.0° | 0.0° |
| C2 | N3 | C3A | C4 | 179.4° | 180.0° |
| C3A | N3 | C2 | N1 | 1.5° | 0.1° |
| N3 | C3A | C7A | N1 | 1.8° | 0.0° |
| C3A | N3 | C2 | H21 | 178.4° | 180.0° |
| N3 | C3A | C7A | C4 | 177.8° | 180.0° |
| N3 | C3A | C7A | C7 | 178.7° | 180.0° |
| N3 | C3A | C4 | C5 | 177.6° | 180.0° |
| N3 | C3A | C4 | H41 | 2.4° | 0.1° |
| HN31 | N3 | C2 | N1 | 178.5° | 179.9° |
| HN31 | N3 | C2 | H21 | 1.6° | 0.1° |
| HN31 | N3 | C3A | C7A | 178.0° | 180.0° |
| HN31 | N3 | C3A | C4 | 0.6° | 0.0° |
| C2 | N1 | C7A | C3A | 0.9° | 0.1° |
| C2 | N1 | C7A | C7 | 179.6° | 180.0° |
| C7A | N1 | C2 | H21 | 179.6° | 180.0° |
| N1 | C7A | C3A | C7 | 179.5° | 180.0° |
| N1 | C7A | C3A | C4 | 179.6° | 180.0° |
| N1 | C7A | C7 | C6 | 179.8° | 179.8° |
| N1 | C7A | C7 | H71 | 0.2° | 0.1° |
| C7A | C3A | C4 | C5 | 0.5° | 0.0° |
| C7A | C3A | C4 | H41 | 179.5° | 180.0° |
| C3A | C7A | C7 | C6 | 0.4° | 0.2° |
| C3A | C7A | C7 | H71 | 179.6° | 180.0° |
| C7 | C7A | C3A | C4 | 0.9° | 0.0° |
| C7A | C7 | C6 | C5 | 0.4° | 0.4° |
| C7A | C7 | C6 | H71 | 180.0° | 179.8° |
| C7A | C7 | C6 | C9 | 179.7° | 180.0° |
| C3A | C4 | C5 | H41 | 180.0° | 180.0° |
| C3A | C4 | C5 | C6 | 0.4° | 0.2° |
| C3A | C4 | C5 | C8 | 178.9° | 180.0° |
| C4 | C5 | C6 | C8 | 178.5° | 179.8° |
| C4 | C5 | C6 | C7 | 0.8° | 0.4° |
| C4 | C5 | C6 | C9 | 179.9° | 180.0° |
| C4 | C5 | C8 | H81 | 180.0° | 89.9° |
| C4 | C5 | C8 | H82 | 54.7° | 150.0° |
| C4 | C5 | C8 | H83 | 54.7° | 29.9° |
| H41 | C4 | C5 | C6 | 179.6° | 179.9° |
| H41 | C4 | C5 | C8 | 1.1° | 0.0° |
| C5 | C6 | C7 | C9 | 179.3° | 179.6° |
| C5 | C6 | C7 | H71 | 179.6° | 179.8° |
| C6 | C5 | C8 | H81 | 1.4° | 90.2° |
| C6 | C5 | C8 | H82 | 123.8° | 29.8° |
| C6 | C5 | C8 | H83 | 126.8° | 149.9° |
| C5 | C6 | C9 | H91 | 180.0° | 90.5° |
| C5 | C6 | C9 | H92 | 54.8° | 29.5° |
| C5 | C6 | C9 | H93 | 54.8° | 149.6° |
| C8 | C5 | C6 | C7 | 179.4° | 179.8° |
| C8 | C5 | C6 | C9 | 1.4° | 0.2° |
| C5 | C8 | H81 | H82 | 125.2° | 120.0° |
| C5 | C8 | H81 | H83 | 125.3° | 119.9° |
| C5 | C8 | H82 | H83 | 113.9° | 120.0° |
| C7 | C6 | C9 | H91 | 0.8° | 89.9° |
| C7 | C6 | C9 | H92 | 126.0° | 150.1° |
| C7 | C6 | C9 | H93 | 124.5° | 30.0° |
| C9 | C6 | C7 | H71 | 0.3° | 0.2° |
| C6 | C9 | H91 | H92 | 125.2° | 120.0° |
| C6 | C9 | H91 | H93 | 125.3° | 120.0° |
| C6 | C9 | H92 | H93 | 114.3° | 120.1° |
| H81 | C8 | H82 | H83 | 114.1° | 120.0° |
| H91 | C9 | H92 | H93 | 114.3° | 119.9° |
