A1DN5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.47Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C3 | N2 | sing | 1.47Å | 1.46Å | |
| N2 | C4 | sing | 1.47Å | 1.47Å | |
| C4 | C5 | sing | 1.51Å | 1.49Å | |
| C5 | N3 | sing | 1.34Å | 1.33Å | Aromatic |
| N3 | C6 | doub | 1.30Å | 1.36Å | Aromatic |
| C6 | O1 | sing | 1.34Å | 1.35Å | Aromatic |
| O1 | C7 | sing | 1.35Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.48Å | 1.44Å | |
| C8 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.36Å | Aromatic |
| C11 | F1 | sing | 1.35Å | 1.35Å | |
| C11 | C12 | sing | 1.39Å | 1.36Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| N2 | C14 | sing | 1.47Å | 1.47Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C1 | C15 | sing | 1.53Å | 1.52Å | |
| C5 | C7 | doub | 1.36Å | 1.39Å | Aromatic |
| C8 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 110.3° | 109.5° |
| N1 | C1 | C15 | 109.7° | 109.5° |
| C1 | N1 | H1 | 109.5° | 111.0° |
| C1 | N1 | H2 | 109.5° | 111.0° |
| N1 | C1 | H3 | 108.6° | 109.6° |
| C1 | C2 | C3 | 111.1° | 109.2° |
| C2 | C1 | C15 | 112.2° | 109.1° |
| C2 | C1 | H3 | 108.0° | 109.6° |
| C1 | C2 | H4 | 109.1° | 109.4° |
| C1 | C2 | H5 | 109.1° | 109.5° |
| C2 | C3 | N2 | 110.5° | 109.5° |
| C3 | C2 | H4 | 109.1° | 109.5° |
| C3 | C2 | H5 | 109.0° | 109.5° |
| C2 | C3 | H6 | 109.2° | 109.5° |
| C2 | C3 | H7 | 109.2° | 109.4° |
| C3 | N2 | C4 | 109.7° | 111.0° |
| C3 | N2 | C14 | 108.7° | 111.2° |
| N2 | C3 | H6 | 109.2° | 109.5° |
| N2 | C3 | H7 | 109.2° | 109.5° |
| N2 | C4 | C5 | 114.7° | 109.4° |
| C4 | N2 | C14 | 110.9° | 111.0° |
| N2 | C4 | H8 | 108.1° | 109.5° |
| N2 | C4 | H9 | 108.1° | 109.5° |
| C4 | C5 | N3 | 123.0° | 126.3° |
| C4 | C5 | C7 | 128.6° | 126.2° |
| C5 | C4 | H8 | 108.1° | 109.4° |
| C5 | C4 | H9 | 108.1° | 109.5° |
| C5 | N3 | C6 | 106.3° | 108.9° |
| N3 | C5 | C7 | 108.4° | 107.5° |
| N3 | C6 | O1 | 112.0° | 109.1° |
| N3 | C6 | H10 | 124.0° | 125.5° |
| C6 | O1 | C7 | 104.6° | 107.7° |
| O1 | C6 | H10 | 124.0° | 125.4° |
| O1 | C7 | C8 | 117.7° | 126.6° |
| O1 | C7 | C5 | 108.7° | 106.8° |
| C7 | C8 | C9 | 119.9° | 120.1° |
| C8 | C7 | C5 | 133.5° | 126.6° |
| C7 | C8 | C13 | 120.5° | 120.1° |
| C8 | C9 | C10 | 120.7° | 119.9° |
| C9 | C8 | C13 | 119.6° | 119.8° |
| C8 | C9 | H11 | 119.6° | 120.1° |
| C9 | C10 | C11 | 117.4° | 120.1° |
| C10 | C9 | H11 | 119.6° | 120.0° |
| C9 | C10 | H12 | 121.3° | 120.0° |
| C10 | C11 | F1 | 117.6° | 119.8° |
| C10 | C11 | C12 | 124.2° | 120.3° |
| C11 | C10 | H12 | 121.2° | 120.0° |
| F1 | C11 | C12 | 118.3° | 119.9° |
| C11 | C12 | C13 | 118.4° | 120.1° |
| C11 | C12 | H13 | 120.8° | 119.9° |
| C12 | C13 | C8 | 119.6° | 119.8° |
| C13 | C12 | H13 | 120.8° | 119.9° |
| C12 | C13 | H14 | 120.2° | 120.1° |
| N2 | C14 | C15 | 112.3° | 109.5° |
| N2 | C14 | H15 | 108.8° | 109.4° |
| N2 | C14 | H16 | 108.8° | 109.4° |
| C14 | C15 | C1 | 111.3° | 109.3° |
| C15 | C14 | H15 | 108.8° | 109.4° |
| C15 | C14 | H16 | 108.8° | 109.5° |
| C14 | C15 | H17 | 109.0° | 109.5° |
| C14 | C15 | H18 | 109.0° | 109.5° |
| C15 | C1 | H3 | 108.0° | 109.6° |
| C1 | C15 | H17 | 109.0° | 109.5° |
| C1 | C15 | H18 | 109.0° | 109.5° |
| C8 | C13 | H14 | 120.2° | 120.1° |
| H1 | N1 | H2 | 109.4° | 111.0° |
| H4 | C2 | H5 | 109.5° | 109.6° |
| H6 | C3 | H7 | 109.5° | 109.4° |
| H8 | C4 | H9 | 109.5° | 109.5° |
| H15 | C14 | H16 | 109.5° | 109.5° |
| H17 | C15 | H18 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | C15 | 122.6° | 119.9° |
| N1 | C1 | C2 | H3 | 118.5° | 120.2° |
| N1 | C1 | C2 | C3 | 172.1° | 177.5° |
| N1 | C1 | C15 | C14 | 169.5° | 177.5° |
| N1 | C1 | C15 | H3 | 118.1° | 120.2° |
| C1 | N1 | H1 | H2 | 120.0° | 124.0° |
| N1 | C1 | C2 | H4 | 67.6° | 62.6° |
| N1 | C1 | C2 | H5 | 51.9° | 57.6° |
| N1 | C1 | C15 | H17 | 70.2° | 57.6° |
| N1 | C1 | C15 | H18 | 49.2° | 62.5° |
| C1 | C2 | C3 | H4 | 120.3° | 119.9° |
| C1 | C2 | C3 | H5 | 120.3° | 119.9° |
| C1 | C2 | C3 | N2 | 58.4° | 59.2° |
| C2 | C1 | C15 | C14 | 46.6° | 57.7° |
| C2 | C1 | C15 | H3 | 118.9° | 120.0° |
| C2 | C1 | N1 | H1 | 180.0° | 180.0° |
| C2 | C1 | N1 | H2 | 60.0° | 56.0° |
| C1 | C2 | H4 | H5 | 119.2° | 120.1° |
| C1 | C2 | C3 | H6 | 61.8° | 60.8° |
| C1 | C2 | C3 | H7 | 178.5° | 179.3° |
| C2 | C1 | C15 | H17 | 166.9° | 62.3° |
| C2 | C1 | C15 | H18 | 73.7° | 177.6° |
| C2 | C3 | N2 | H6 | 120.2° | 120.1° |
| C2 | C3 | N2 | H7 | 120.2° | 120.0° |
| C2 | C3 | N2 | C4 | 174.9° | 174.1° |
| C2 | C3 | N2 | C14 | 63.7° | 61.8° |
| C3 | C2 | C1 | C15 | 49.6° | 57.7° |
| C3 | C2 | C1 | H3 | 69.4° | 62.3° |
| C3 | C2 | H4 | H5 | 119.2° | 120.2° |
| C2 | C3 | H6 | H7 | 119.6° | 119.9° |
| C3 | N2 | C4 | C14 | 120.0° | 124.2° |
| C3 | N2 | C4 | C5 | 149.4° | 170.0° |
| C3 | N2 | C14 | C15 | 61.5° | 61.7° |
| N2 | C3 | C2 | H4 | 178.6° | 179.1° |
| N2 | C3 | C2 | H5 | 61.9° | 60.7° |
| N2 | C3 | H6 | H7 | 119.5° | 120.0° |
| C3 | N2 | C4 | H8 | 89.9° | 70.1° |
| C3 | N2 | C4 | H9 | 28.6° | 50.0° |
| C3 | N2 | C14 | H15 | 58.9° | 58.2° |
| C3 | N2 | C14 | H16 | 178.1° | 178.2° |
| N2 | C4 | C5 | H8 | 120.8° | 119.9° |
| N2 | C4 | C5 | H9 | 120.8° | 120.0° |
| N2 | C4 | C5 | N3 | 20.9° | 87.0° |
| C4 | N2 | C14 | C15 | 177.9° | 174.2° |
| N2 | C4 | C5 | C7 | 160.4° | 93.3° |
| C4 | N2 | C3 | H6 | 64.9° | 65.8° |
| C4 | N2 | C3 | H7 | 54.7° | 54.1° |
| N2 | C4 | H8 | H9 | 117.6° | 120.1° |
| C4 | N2 | C14 | H15 | 61.7° | 65.9° |
| C4 | N2 | C14 | H16 | 57.5° | 54.2° |
| C4 | C5 | N3 | C7 | 178.9° | 179.8° |
| C4 | C5 | N3 | C6 | 179.9° | 180.0° |
| C4 | C5 | C7 | O1 | 180.0° | 179.8° |
| C4 | C5 | C7 | C8 | 3.2° | 0.0° |
| C5 | C4 | N2 | C14 | 90.6° | 65.8° |
| C5 | C4 | H8 | H9 | 117.6° | 120.0° |
| C5 | N3 | C6 | O1 | 0.8° | 0.0° |
| N3 | C5 | C7 | O1 | 1.2° | 0.4° |
| N3 | C5 | C7 | C8 | 178.0° | 179.7° |
| N3 | C5 | C4 | H8 | 141.7° | 33.0° |
| N3 | C5 | C4 | H9 | 99.9° | 153.0° |
| C5 | N3 | C6 | H10 | 179.2° | 180.0° |
| N3 | C6 | O1 | H10 | 180.0° | 180.0° |
| N3 | C6 | O1 | C7 | 0.0° | 0.3° |
| C6 | N3 | C5 | C7 | 1.2° | 0.2° |
| C6 | O1 | C7 | C8 | 178.1° | 179.7° |
| C6 | O1 | C7 | C5 | 0.7° | 0.4° |
| O1 | C7 | C8 | C5 | 176.5° | 179.8° |
| O1 | C7 | C8 | C9 | 138.4° | 132.4° |
| O1 | C7 | C8 | C13 | 42.1° | 47.2° |
| C7 | O1 | C6 | H10 | 180.0° | 179.7° |
| C7 | C8 | C9 | C13 | 179.6° | 179.7° |
| C7 | C8 | C9 | C10 | 179.4° | 180.0° |
| C7 | C8 | C13 | C12 | 179.0° | 179.7° |
| C7 | C8 | C9 | H11 | 0.6° | 0.1° |
| C7 | C8 | C13 | H14 | 1.0° | 0.0° |
| C8 | C9 | C10 | H11 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.1° | 0.0° |
| C9 | C8 | C13 | C12 | 0.6° | 0.6° |
| C9 | C8 | C7 | C5 | 38.2° | 47.4° |
| C8 | C9 | C10 | H12 | 179.9° | 180.0° |
| C9 | C8 | C13 | H14 | 179.4° | 179.7° |
| C9 | C10 | C11 | H12 | 180.0° | 180.0° |
| C9 | C10 | C11 | F1 | 179.2° | 180.0° |
| C9 | C10 | C11 | C12 | 0.4° | 0.0° |
| C10 | C9 | C8 | C13 | 0.2° | 0.3° |
| C10 | C11 | F1 | C12 | 179.6° | 180.0° |
| C10 | C11 | C12 | C13 | 0.8° | 0.3° |
| C11 | C10 | C9 | H11 | 179.9° | 179.9° |
| C10 | C11 | C12 | H13 | 179.2° | 180.0° |
| F1 | C11 | C12 | C13 | 178.8° | 179.7° |
| F1 | C11 | C10 | H12 | 0.8° | 0.0° |
| F1 | C11 | C12 | H13 | 1.2° | 0.1° |
| C11 | C12 | C13 | H13 | 180.0° | 179.8° |
| C11 | C12 | C13 | C8 | 0.8° | 0.6° |
| C12 | C11 | C10 | H12 | 179.6° | 180.0° |
| C11 | C12 | C13 | H14 | 179.2° | 179.7° |
| C12 | C13 | C8 | H14 | 180.0° | 179.7° |
| N2 | C14 | C15 | H15 | 120.4° | 120.0° |
| N2 | C14 | C15 | H16 | 120.4° | 120.0° |
| N2 | C14 | C15 | C1 | 53.1° | 59.2° |
| C14 | N2 | C3 | H6 | 56.4° | 58.3° |
| C14 | N2 | C3 | H7 | 176.1° | 178.2° |
| C14 | N2 | C4 | H8 | 30.1° | 54.1° |
| C14 | N2 | C4 | H9 | 148.6° | 174.2° |
| N2 | C14 | H15 | H16 | 118.7° | 120.0° |
| N2 | C14 | C15 | H17 | 173.4° | 60.8° |
| N2 | C14 | C15 | H18 | 67.2° | 179.1° |
| C14 | C15 | C1 | H17 | 120.3° | 119.9° |
| C14 | C15 | C1 | H18 | 120.3° | 119.9° |
| C14 | C15 | C1 | H3 | 72.4° | 62.3° |
| C15 | C14 | H15 | H16 | 118.7° | 120.0° |
| C14 | C15 | H17 | H18 | 119.2° | 120.0° |
| C15 | C1 | N1 | H1 | 55.9° | 60.3° |
| C15 | C1 | N1 | H2 | 64.1° | 63.6° |
| C15 | C1 | C2 | H4 | 169.8° | 177.6° |
| C15 | C1 | C2 | H5 | 70.7° | 62.3° |
| C1 | C15 | C14 | H15 | 67.3° | 60.8° |
| C1 | C15 | C14 | H16 | 173.6° | 179.2° |
| C1 | C15 | H17 | H18 | 119.2° | 120.1° |
| C5 | C7 | C8 | C13 | 141.4° | 132.9° |
| C7 | C5 | C4 | H8 | 39.7° | 146.8° |
| C7 | C5 | C4 | H9 | 78.8° | 26.7° |
| C13 | C8 | C9 | H11 | 179.8° | 179.7° |
| C8 | C13 | C12 | H13 | 179.1° | 179.6° |
| H1 | N1 | C1 | H3 | 61.9° | 59.8° |
| H2 | N1 | C1 | H3 | 178.1° | 176.2° |
| H3 | C1 | C2 | H4 | 50.9° | 57.6° |
| H3 | C1 | C2 | H5 | 170.4° | 177.8° |
| H3 | C1 | C15 | H17 | 47.9° | 177.8° |
| H3 | C1 | C15 | H18 | 167.3° | 57.6° |
| H4 | C2 | C3 | H6 | 58.5° | 59.0° |
| H4 | C2 | C3 | H7 | 61.2° | 60.9° |
| H5 | C2 | C3 | H6 | 178.0° | 179.3° |
| H5 | C2 | C3 | H7 | 58.3° | 59.4° |
| H11 | C9 | C10 | H12 | 0.1° | 0.0° |
| H13 | C12 | C13 | H14 | 0.9° | 0.1° |
| H15 | C14 | C15 | H17 | 53.0° | 179.2° |
| H15 | C14 | C15 | H18 | 172.4° | 59.2° |
| H16 | C14 | C15 | H17 | 66.2° | 59.2° |
| H16 | C14 | C15 | H18 | 53.3° | 60.9° |
