A1DHL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | doub | 1.38Å | 1.52Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.31Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.32Å | Aromatic |
| C12 | C5 | sing | 1.47Å | 1.47Å | Aromatic |
| C12 | C7 | doub | 1.40Å | 1.51Å | Aromatic |
| C2 | N1 | sing | 1.46Å | 1.45Å | |
| C3 | C6 | doub | 1.40Å | 1.28Å | Aromatic |
| C3 | N1 | sing | 1.39Å | 1.45Å | |
| C3 | N2 | sing | 1.33Å | 1.45Å | Aromatic |
| C4 | N2 | doub | 1.32Å | 1.29Å | Aromatic |
| C4 | N3 | sing | 1.32Å | 1.48Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.49Å | Aromatic |
| C5 | N3 | doub | 1.33Å | 1.25Å | Aromatic |
| C6 | O1 | sing | 1.35Å | 1.45Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.32Å | Aromatic |
| C7 | O1 | sing | 1.35Å | 1.44Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.52Å | Aromatic |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| C4 | H41 | sing | 1.08Å | 1.08Å | |
| C8 | H81 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C2 | H23 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N1 | 109.3° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.4° | 109.4° |
| C2 | C1 | H13 | 109.5° | 109.4° |
| C1 | C2 | H22 | 109.5° | 109.5° |
| C1 | C2 | H23 | 109.5° | 109.5° |
| C11 | C10 | C9 | 120.1° | 120.1° |
| C10 | C11 | C12 | 119.8° | 119.8° |
| C11 | C10 | H101 | 120.0° | 120.0° |
| C10 | C11 | H111 | 120.1° | 120.0° |
| C10 | C9 | C8 | 120.1° | 120.6° |
| C9 | C10 | H101 | 120.0° | 119.9° |
| C10 | C9 | H91 | 120.0° | 119.7° |
| C11 | C12 | C5 | 132.3° | 134.1° |
| C11 | C12 | C7 | 120.3° | 120.2° |
| C12 | C11 | H111 | 120.1° | 120.1° |
| C5 | C12 | C7 | 107.5° | 105.8° |
| C12 | C5 | C6 | 107.4° | 105.7° |
| C12 | C5 | N3 | 132.4° | 134.8° |
| C12 | C7 | C8 | 120.0° | 119.2° |
| C12 | C7 | O1 | 107.5° | 108.4° |
| C2 | N1 | C3 | 120.2° | 120.0° |
| C2 | N1 | H14 | 106.7° | 120.0° |
| N1 | C2 | H22 | 109.5° | 109.5° |
| N1 | C2 | H23 | 109.5° | 109.4° |
| C6 | C3 | N1 | 119.9° | 120.6° |
| C6 | C3 | N2 | 119.8° | 118.8° |
| C3 | C6 | C5 | 120.0° | 117.8° |
| C3 | C6 | O1 | 132.4° | 133.5° |
| N1 | C3 | N2 | 120.3° | 120.6° |
| C3 | N1 | H14 | 106.7° | 120.0° |
| C3 | N2 | C4 | 120.1° | 121.3° |
| N2 | C4 | N3 | 120.1° | 122.1° |
| N2 | C4 | H41 | 119.9° | 118.9° |
| C4 | N3 | C5 | 119.7° | 120.5° |
| N3 | C4 | H41 | 119.9° | 119.0° |
| C6 | C5 | N3 | 120.2° | 119.5° |
| C5 | C6 | O1 | 107.7° | 108.7° |
| C6 | O1 | C7 | 109.9° | 111.4° |
| C8 | C7 | O1 | 132.5° | 132.4° |
| C7 | C8 | C9 | 119.8° | 120.1° |
| C7 | C8 | H81 | 120.1° | 120.0° |
| C9 | C8 | H81 | 120.1° | 119.9° |
| C8 | C9 | H91 | 119.9° | 119.7° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H13 | 109.4° | 109.4° |
| H12 | C1 | H13 | 109.5° | 109.6° |
| H22 | C2 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N1 | H22 | 120.0° | 120.0° |
| C1 | C2 | N1 | H23 | 120.0° | 120.0° |
| C1 | C2 | N1 | C3 | 94.8° | 179.7° |
| C1 | C2 | N1 | H14 | 143.7° | 0.0° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H13 | 120.0° | 119.9° |
| C2 | C1 | H12 | H13 | 120.0° | 120.0° |
| C1 | C2 | H22 | H23 | 120.1° | 120.0° |
| C11 | C10 | C9 | H101 | 180.0° | 179.9° |
| C10 | C11 | C12 | H111 | 180.0° | 179.9° |
| C10 | C11 | C12 | C5 | 179.8° | 179.9° |
| C10 | C11 | C12 | C7 | 0.0° | 0.0° |
| C11 | C10 | C9 | C8 | 0.1° | 0.0° |
| C11 | C10 | C9 | H91 | 179.9° | 180.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.0° |
| C10 | C9 | C8 | C7 | 0.0° | 0.0° |
| C10 | C9 | C8 | H91 | 180.0° | 180.0° |
| C10 | C9 | C8 | H81 | 180.0° | 180.0° |
| C9 | C10 | C11 | H111 | 179.9° | 180.0° |
| C11 | C12 | C5 | C7 | 179.9° | 180.0° |
| C11 | C12 | C5 | C6 | 180.0° | 180.0° |
| C11 | C12 | C5 | N3 | 0.0° | 0.0° |
| C11 | C12 | C7 | C8 | 0.1° | 0.0° |
| C11 | C12 | C7 | O1 | 180.0° | 180.0° |
| C12 | C11 | C10 | H101 | 179.9° | 180.0° |
| C12 | C5 | C6 | C3 | 180.0° | 180.0° |
| C12 | C5 | N3 | C4 | 180.0° | 180.0° |
| C12 | C5 | C6 | N3 | 180.0° | 180.0° |
| C12 | C5 | C6 | O1 | 0.1° | 0.0° |
| C5 | C12 | C7 | C8 | 180.0° | 180.0° |
| C5 | C12 | C7 | O1 | 0.1° | 0.0° |
| C5 | C12 | C11 | H111 | 0.1° | 0.0° |
| C7 | C12 | C5 | C6 | 0.1° | 0.0° |
| C7 | C12 | C5 | N3 | 179.9° | 180.0° |
| C12 | C7 | O1 | C6 | 0.0° | 0.0° |
| C12 | C7 | C8 | O1 | 179.9° | 180.0° |
| C12 | C7 | C8 | C9 | 0.1° | 0.0° |
| C12 | C7 | C8 | H81 | 179.9° | 180.0° |
| C7 | C12 | C11 | H111 | 180.0° | 180.0° |
| C2 | N1 | C3 | C6 | 149.9° | 179.7° |
| C2 | N1 | C3 | H14 | 121.5° | 179.7° |
| C2 | N1 | C3 | N2 | 30.2° | 0.3° |
| N1 | C2 | C1 | H11 | 180.0° | 60.0° |
| N1 | C2 | C1 | H12 | 60.0° | 60.0° |
| N1 | C2 | C1 | H13 | 60.0° | 180.0° |
| N1 | C2 | H22 | H23 | 120.1° | 120.0° |
| C6 | C3 | N1 | N2 | 179.9° | 180.0° |
| C6 | C3 | N2 | C4 | 0.1° | 0.0° |
| C3 | C6 | C5 | O1 | 179.9° | 179.9° |
| C3 | C6 | C5 | N3 | 0.0° | 0.1° |
| C3 | C6 | O1 | C7 | 179.9° | 180.0° |
| C6 | C3 | N1 | H14 | 28.4° | 0.0° |
| N1 | C3 | N2 | C4 | 180.0° | 180.0° |
| N1 | C3 | C6 | C5 | 180.0° | 180.0° |
| N1 | C3 | C6 | O1 | 0.2° | 0.0° |
| C3 | N1 | C2 | H22 | 25.2° | 59.7° |
| C3 | N1 | C2 | H23 | 145.3° | 60.3° |
| C3 | N2 | C4 | N3 | 0.0° | 0.0° |
| N2 | C3 | C6 | C5 | 0.1° | 0.0° |
| N2 | C3 | C6 | O1 | 179.9° | 180.0° |
| N2 | C3 | N1 | H14 | 151.7° | 180.0° |
| C3 | N2 | C4 | H41 | 180.0° | 180.0° |
| N2 | C4 | N3 | H41 | 180.0° | 179.9° |
| N2 | C4 | N3 | C5 | 0.0° | 0.1° |
| C4 | N3 | C5 | C6 | 0.1° | 0.1° |
| C5 | C6 | O1 | C7 | 0.0° | 0.0° |
| N3 | C5 | C6 | O1 | 179.9° | 180.0° |
| C5 | N3 | C4 | H41 | 179.9° | 180.0° |
| C6 | O1 | C7 | C8 | 179.9° | 180.0° |
| C7 | C8 | C9 | H81 | 180.0° | 179.9° |
| C7 | C8 | C9 | H91 | 179.9° | 179.9° |
| O1 | C7 | C8 | C9 | 179.9° | 180.0° |
| O1 | C7 | C8 | H81 | 0.0° | 0.1° |
| C8 | C9 | C10 | H101 | 179.9° | 179.9° |
| H14 | N1 | C2 | H22 | 96.3° | 120.0° |
| H14 | N1 | C2 | H23 | 23.7° | 120.0° |
| H81 | C8 | C9 | H91 | 0.0° | 0.0° |
| H101 | C10 | C11 | H111 | 0.1° | 0.1° |
| H101 | C10 | C9 | H91 | 0.0° | 0.1° |
| H11 | C1 | H12 | H13 | 120.0° | 120.0° |
| H11 | C1 | C2 | H22 | 60.1° | 180.0° |
| H11 | C1 | C2 | H23 | 60.0° | 60.0° |
| H12 | C1 | C2 | H22 | 60.0° | 60.0° |
| H12 | C1 | C2 | H23 | 180.0° | 180.0° |
| H13 | C1 | C2 | H22 | 180.0° | 60.0° |
| H13 | C1 | C2 | H23 | 60.0° | 60.0° |
