A1DWN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N5 | C4 | sing | 1.47Å | 1.48Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C2 | C12 | sing | 1.53Å | 1.53Å | |
| C5 | N1 | sing | 1.47Å | 1.47Å | |
| C12 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C6 | sing | 1.38Å | 1.40Å | |
| C6 | C11 | doub | 1.40Å | 1.42Å | Aromatic |
| C6 | N2 | sing | 1.33Å | 1.36Å | Aromatic |
| C10 | C11 | sing | 1.46Å | 1.44Å | Aromatic |
| C10 | C9 | doub | 1.34Å | 1.38Å | Aromatic |
| C11 | C8 | sing | 1.41Å | 1.42Å | Aromatic |
| N2 | C7 | doub | 1.32Å | 1.33Å | Aromatic |
| C9 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C8 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C7 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å | |
| N5 | H18 | sing | 1.01Å | 1.00Å | |
| N5 | H17 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N5 | C4 | C3 | 111.6° | 109.5° |
| N5 | C4 | C5 | 111.8° | 109.6° |
| N5 | C4 | H7 | 106.8° | 109.6° |
| C4 | N5 | H18 | 109.5° | 111.0° |
| C4 | N5 | H17 | 109.5° | 111.0° |
| C4 | C3 | C2 | 112.9° | 109.2° |
| C3 | C4 | C5 | 113.9° | 109.3° |
| C4 | C3 | H5 | 108.6° | 109.6° |
| C4 | C3 | H6 | 108.6° | 109.6° |
| C3 | C4 | H7 | 106.1° | 109.4° |
| C3 | C2 | C1 | 111.4° | 109.5° |
| C3 | C2 | C12 | 113.4° | 109.2° |
| C3 | C2 | H4 | 107.4° | 109.5° |
| C2 | C3 | H5 | 108.6° | 109.5° |
| C2 | C3 | H6 | 108.6° | 109.5° |
| C4 | C5 | N1 | 117.7° | 109.5° |
| C5 | C4 | H7 | 106.0° | 109.5° |
| C4 | C5 | H9 | 107.4° | 109.4° |
| C4 | C5 | H10 | 107.4° | 109.5° |
| C1 | C2 | C12 | 109.7° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C1 | C2 | H4 | 107.3° | 109.6° |
| C2 | C12 | N1 | 115.9° | 109.5° |
| C2 | C12 | H16 | 107.8° | 109.5° |
| C2 | C12 | H15 | 107.9° | 109.4° |
| C12 | C2 | H4 | 107.4° | 109.5° |
| C5 | N1 | C12 | 119.5° | 111.2° |
| C5 | N1 | C6 | 111.9° | 111.0° |
| N1 | C5 | H9 | 107.4° | 109.4° |
| N1 | C5 | H10 | 107.4° | 109.5° |
| C12 | N1 | C6 | 110.4° | 111.0° |
| N1 | C12 | H16 | 107.8° | 109.5° |
| N1 | C12 | H15 | 107.8° | 109.5° |
| N1 | C6 | C11 | 123.1° | 120.8° |
| N1 | C6 | N2 | 118.3° | 120.8° |
| C11 | C6 | N2 | 118.7° | 118.4° |
| C6 | C11 | C10 | 137.5° | 135.2° |
| C6 | C11 | C8 | 115.0° | 118.6° |
| C6 | N2 | C7 | 119.5° | 121.0° |
| C11 | C10 | C9 | 106.8° | 106.8° |
| C10 | C11 | C8 | 107.6° | 106.2° |
| C11 | C10 | H14 | 126.6° | 126.6° |
| C10 | C9 | N4 | 108.8° | 109.8° |
| C9 | C10 | H14 | 126.6° | 126.6° |
| C10 | C9 | H13 | 125.6° | 125.1° |
| C11 | C8 | N4 | 106.5° | 107.2° |
| C11 | C8 | N3 | 126.6° | 118.6° |
| N2 | C7 | N3 | 128.7° | 122.7° |
| N2 | C7 | H11 | 115.7° | 118.6° |
| C9 | N4 | C8 | 110.4° | 110.0° |
| N4 | C9 | H13 | 125.6° | 125.1° |
| C9 | N4 | H12 | 124.8° | 125.0° |
| N4 | C8 | N3 | 126.9° | 134.3° |
| C8 | N4 | H12 | 124.8° | 125.0° |
| C8 | N3 | C7 | 111.6° | 120.7° |
| N3 | C7 | H11 | 115.7° | 118.7° |
| H16 | C12 | H15 | 109.5° | 109.4° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.6° |
| H9 | C5 | H10 | 109.4° | 109.4° |
| H18 | N5 | H17 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C4 | C3 | C5 | 127.8° | 120.0° |
| N5 | C4 | C3 | H7 | 116.0° | 120.1° |
| N5 | C4 | C3 | C2 | 161.1° | 62.3° |
| N5 | C4 | C5 | H7 | 116.1° | 120.2° |
| N5 | C4 | C5 | N1 | 116.9° | 60.7° |
| N5 | C4 | C3 | H5 | 78.4° | 57.6° |
| N5 | C4 | C3 | H6 | 40.6° | 177.8° |
| N5 | C4 | C5 | H9 | 4.3° | 59.2° |
| N5 | C4 | C5 | H10 | 121.9° | 179.2° |
| C4 | N5 | H18 | H17 | 120.0° | 124.0° |
| C4 | C3 | C2 | H5 | 120.5° | 119.9° |
| C4 | C3 | C2 | H6 | 120.5° | 119.9° |
| C3 | C4 | C5 | H7 | 116.3° | 119.9° |
| C4 | C3 | C2 | C1 | 69.9° | 177.6° |
| C4 | C3 | C2 | C12 | 54.3° | 57.6° |
| C3 | C4 | C5 | N1 | 10.8° | 59.2° |
| C4 | C3 | C2 | H4 | 172.8° | 62.3° |
| C4 | C3 | H5 | H6 | 118.4° | 120.2° |
| C3 | C4 | C5 | H9 | 132.0° | 179.2° |
| C3 | C4 | C5 | H10 | 110.4° | 60.8° |
| C3 | C4 | N5 | H18 | 180.0° | 180.0° |
| C3 | C4 | N5 | H17 | 60.0° | 56.1° |
| C2 | C3 | C4 | C5 | 33.4° | 57.7° |
| C3 | C2 | C1 | C12 | 126.4° | 119.7° |
| C3 | C2 | C1 | H4 | 117.2° | 120.1° |
| C3 | C2 | C12 | H4 | 118.4° | 119.9° |
| C3 | C2 | C12 | N1 | 29.5° | 59.2° |
| C3 | C2 | C12 | H16 | 150.5° | 60.9° |
| C3 | C2 | C12 | H15 | 91.4° | 179.2° |
| C3 | C2 | C1 | H3 | 180.0° | 59.8° |
| C3 | C2 | C1 | H1 | 60.0° | 60.2° |
| C3 | C2 | C1 | H2 | 60.0° | 179.8° |
| C2 | C3 | H5 | H6 | 118.4° | 120.1° |
| C2 | C3 | C4 | H7 | 82.9° | 177.6° |
| C4 | C5 | N1 | H9 | 121.2° | 120.0° |
| C4 | C5 | N1 | H10 | 121.2° | 120.1° |
| C4 | C5 | N1 | C12 | 37.4° | 61.8° |
| C4 | C5 | N1 | C6 | 168.5° | 174.1° |
| C5 | C4 | C3 | H5 | 153.9° | 177.6° |
| C5 | C4 | C3 | H6 | 87.2° | 62.2° |
| C4 | C5 | H9 | H10 | 116.3° | 120.0° |
| C5 | C4 | N5 | H18 | 51.1° | 60.2° |
| C5 | C4 | N5 | H17 | 68.9° | 63.8° |
| C1 | C2 | C12 | H4 | 116.3° | 120.2° |
| C1 | C2 | C12 | N1 | 95.7° | 179.1° |
| C1 | C2 | C12 | H16 | 25.2° | 59.0° |
| C1 | C2 | C12 | H15 | 143.4° | 60.9° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 119.9° |
| C1 | C2 | C3 | H5 | 50.6° | 62.5° |
| C1 | C2 | C3 | H6 | 169.5° | 57.6° |
| C2 | C12 | N1 | C5 | 16.0° | 61.8° |
| C2 | C12 | N1 | H16 | 120.9° | 120.1° |
| C2 | C12 | N1 | H15 | 121.0° | 120.0° |
| C2 | C12 | N1 | C6 | 147.8° | 174.1° |
| C2 | C12 | H16 | H15 | 117.1° | 119.9° |
| C12 | C2 | C1 | H3 | 53.6° | 60.0° |
| C12 | C2 | C1 | H1 | 66.4° | 180.0° |
| C12 | C2 | C1 | H2 | 173.6° | 60.1° |
| C12 | C2 | C3 | H5 | 174.9° | 177.6° |
| C12 | C2 | C3 | H6 | 66.2° | 62.3° |
| C5 | N1 | C12 | C6 | 131.8° | 124.1° |
| C5 | N1 | C6 | C11 | 65.0° | 55.8° |
| C5 | N1 | C6 | N2 | 115.2° | 124.2° |
| C5 | N1 | C12 | H16 | 104.9° | 58.3° |
| C5 | N1 | C12 | H15 | 137.0° | 178.2° |
| N1 | C5 | C4 | H7 | 127.1° | 179.1° |
| N1 | C5 | H9 | H10 | 116.2° | 120.0° |
| C12 | N1 | C6 | C11 | 159.3° | 180.0° |
| C12 | N1 | C6 | N2 | 20.4° | 0.0° |
| N1 | C12 | H16 | H15 | 117.0° | 120.0° |
| N1 | C12 | C2 | H4 | 148.0° | 60.7° |
| C12 | N1 | C5 | H9 | 158.6° | 178.2° |
| C12 | N1 | C5 | H10 | 83.8° | 58.3° |
| N1 | C6 | C11 | N2 | 179.7° | 180.0° |
| N1 | C6 | C11 | C10 | 0.5° | 0.3° |
| N1 | C6 | C11 | C8 | 180.0° | 180.0° |
| N1 | C6 | N2 | C7 | 179.9° | 180.0° |
| C6 | N1 | C12 | H16 | 26.9° | 65.8° |
| C6 | N1 | C12 | H15 | 91.2° | 54.2° |
| C6 | N1 | C5 | H9 | 70.2° | 54.2° |
| C6 | N1 | C5 | H10 | 47.4° | 65.8° |
| C6 | C11 | C10 | C8 | 179.5° | 179.6° |
| C6 | C11 | C10 | C9 | 179.4° | 179.7° |
| C11 | C6 | N2 | C7 | 0.4° | 0.0° |
| C6 | C11 | C8 | N4 | 179.8° | 179.8° |
| C6 | C11 | C8 | N3 | 0.1° | 0.3° |
| C6 | C11 | C10 | H14 | 0.6° | 0.3° |
| N2 | C6 | C11 | C10 | 179.2° | 179.7° |
| N2 | C6 | C11 | C8 | 0.3° | 0.1° |
| C6 | N2 | C7 | N3 | 0.1° | 0.3° |
| C6 | N2 | C7 | H11 | 179.9° | 179.7° |
| C11 | C10 | C9 | H14 | 180.0° | 180.0° |
| C11 | C10 | C9 | N4 | 0.4° | 0.0° |
| C10 | C11 | C8 | N4 | 0.2° | 0.0° |
| C10 | C11 | C8 | N3 | 179.7° | 180.0° |
| C11 | C10 | C9 | H13 | 179.6° | 180.0° |
| C9 | C10 | C11 | C8 | 0.1° | 0.0° |
| C10 | C9 | N4 | H13 | 180.0° | 179.9° |
| C10 | C9 | N4 | C8 | 0.5° | 0.0° |
| C10 | C9 | N4 | H12 | 179.5° | 180.0° |
| C11 | C8 | N4 | C9 | 0.4° | 0.1° |
| C11 | C8 | N4 | N3 | 179.9° | 179.9° |
| C11 | C8 | N3 | C7 | 0.3° | 0.5° |
| C8 | C11 | C10 | H14 | 179.9° | 179.9° |
| C11 | C8 | N4 | H12 | 179.6° | 180.0° |
| N2 | C7 | N3 | C8 | 0.2° | 0.5° |
| N2 | C7 | N3 | H11 | 180.0° | 179.5° |
| C9 | N4 | C8 | H12 | 180.0° | 180.0° |
| C9 | N4 | C8 | N3 | 179.5° | 180.0° |
| N4 | C9 | C10 | H14 | 179.6° | 180.0° |
| N4 | C8 | N3 | C7 | 179.6° | 179.6° |
| C8 | N4 | C9 | H13 | 179.5° | 180.0° |
| C8 | N3 | C7 | H11 | 179.8° | 180.0° |
| N3 | C8 | N4 | H12 | 0.5° | 0.1° |
| H16 | C12 | C2 | H4 | 91.1° | 179.2° |
| H15 | C12 | C2 | H4 | 27.0° | 59.2° |
| H3 | C1 | H1 | H2 | 120.0° | 120.0° |
| H3 | C1 | C2 | H4 | 62.7° | 179.9° |
| H1 | C1 | C2 | H4 | 177.3° | 59.9° |
| H2 | C1 | C2 | H4 | 57.2° | 60.1° |
| H14 | C10 | C9 | H13 | 0.4° | 0.1° |
| H4 | C2 | C3 | H5 | 66.6° | 57.7° |
| H4 | C2 | C3 | H6 | 52.3° | 177.8° |
| H5 | C3 | C4 | H7 | 37.6° | 62.5° |
| H6 | C3 | C4 | H7 | 156.6° | 57.7° |
| H7 | C4 | C5 | H9 | 111.7° | 60.9° |
| H7 | C4 | C5 | H10 | 5.9° | 59.0° |
| H7 | C4 | N5 | H18 | 64.4° | 60.0° |
| H7 | C4 | N5 | H17 | 175.5° | 176.1° |
| H13 | C9 | N4 | H12 | 0.5° | 0.0° |
