A1DXW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | sing | 1.55Å | 1.53Å | |
| C6 | C7 | sing | 1.55Å | 1.52Å | |
| C5 | C4 | sing | 1.54Å | 1.54Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C7 | N1 | sing | 1.48Å | 1.45Å | |
| C4 | C2 | sing | 1.53Å | 1.56Å | |
| C4 | N1 | sing | 1.47Å | 1.47Å | |
| C3 | C2 | sing | 1.53Å | 1.55Å | |
| C2 | O1 | sing | 1.43Å | 1.42Å | |
| N1 | C8 | sing | 1.38Å | 1.39Å | |
| C8 | C13 | doub | 1.40Å | 1.42Å | Aromatic |
| C8 | N2 | sing | 1.33Å | 1.35Å | Aromatic |
| C12 | C13 | sing | 1.46Å | 1.44Å | Aromatic |
| C12 | C11 | doub | 1.34Å | 1.37Å | Aromatic |
| C13 | C10 | sing | 1.41Å | 1.41Å | Aromatic |
| N2 | C9 | doub | 1.33Å | 1.33Å | Aromatic |
| C11 | N5 | sing | 1.37Å | 1.38Å | Aromatic |
| C9 | N3 | sing | 1.39Å | 1.37Å | |
| C9 | N4 | sing | 1.32Å | 1.33Å | Aromatic |
| C10 | N5 | sing | 1.37Å | 1.37Å | Aromatic |
| C10 | N4 | doub | 1.33Å | 1.35Å | Aromatic |
| C11 | H18 | sing | 1.08Å | 1.08Å | |
| C12 | H19 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| N3 | H16 | sing | 0.97Å | 1.00Å | |
| N3 | H15 | sing | 0.97Å | 1.00Å | |
| N5 | H17 | sing | 0.97Å | 1.00Å | |
| O1 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | C7 | 104.1° | 101.7° |
| C6 | C5 | C4 | 105.3° | 103.0° |
| C6 | C5 | H9 | 110.5° | 110.7° |
| C6 | C5 | H10 | 110.5° | 110.8° |
| C5 | C6 | H11 | 110.8° | 111.0° |
| C5 | C6 | H12 | 110.8° | 111.0° |
| C6 | C7 | N1 | 103.9° | 104.8° |
| C7 | C6 | H11 | 110.8° | 111.0° |
| C7 | C6 | H12 | 110.8° | 111.0° |
| C6 | C7 | H13 | 110.9° | 110.4° |
| C6 | C7 | H14 | 110.9° | 110.3° |
| C5 | C4 | C2 | 114.5° | 109.9° |
| C5 | C4 | N1 | 101.9° | 107.2° |
| C5 | C4 | H8 | 107.8° | 109.9° |
| C4 | C5 | H9 | 110.5° | 110.8° |
| C4 | C5 | H10 | 110.5° | 110.7° |
| C1 | C2 | C4 | 110.2° | 109.5° |
| C1 | C2 | C3 | 110.1° | 109.5° |
| C1 | C2 | O1 | 105.4° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C7 | N1 | C4 | 114.4° | 108.6° |
| C7 | N1 | C8 | 119.8° | 111.0° |
| N1 | C7 | H13 | 110.9° | 110.4° |
| N1 | C7 | H14 | 110.9° | 110.3° |
| C2 | C4 | N1 | 115.9° | 109.9° |
| C4 | C2 | C3 | 112.8° | 109.5° |
| C4 | C2 | O1 | 110.0° | 109.4° |
| C2 | C4 | H8 | 107.6° | 109.9° |
| C4 | N1 | C8 | 125.4° | 111.0° |
| N1 | C4 | H8 | 108.7° | 109.9° |
| C3 | C2 | O1 | 108.1° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.4° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H4 | 109.5° | 109.5° |
| C2 | O1 | H7 | 109.5° | 114.0° |
| N1 | C8 | C13 | 125.1° | 120.8° |
| N1 | C8 | N2 | 116.0° | 120.8° |
| C13 | C8 | N2 | 118.9° | 118.4° |
| C8 | C13 | C12 | 138.4° | 135.0° |
| C8 | C13 | C10 | 114.5° | 118.8° |
| C8 | N2 | C9 | 119.9° | 121.0° |
| C13 | C12 | C11 | 106.6° | 106.8° |
| C12 | C13 | C10 | 107.1° | 106.2° |
| C13 | C12 | H19 | 126.7° | 126.6° |
| C12 | C11 | N5 | 109.3° | 109.8° |
| C12 | C11 | H18 | 125.4° | 125.1° |
| C11 | C12 | H19 | 126.7° | 126.6° |
| C13 | C10 | N5 | 107.7° | 107.2° |
| C13 | C10 | N4 | 126.8° | 118.6° |
| N2 | C9 | N3 | 116.3° | 118.7° |
| N2 | C9 | N4 | 127.5° | 122.5° |
| C11 | N5 | C10 | 109.4° | 110.0° |
| N5 | C11 | H18 | 125.3° | 125.1° |
| C11 | N5 | H17 | 125.3° | 125.0° |
| N3 | C9 | N4 | 116.1° | 118.8° |
| C9 | N3 | H16 | 109.5° | 119.9° |
| C9 | N3 | H15 | 109.5° | 120.0° |
| C9 | N4 | C10 | 112.4° | 120.6° |
| N5 | C10 | N4 | 125.5° | 134.1° |
| C10 | N5 | H17 | 125.3° | 125.0° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.4° | 109.4° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H6 | C3 | H4 | 109.5° | 109.5° |
| H5 | C3 | H4 | 109.5° | 109.5° |
| H9 | C5 | H10 | 109.5° | 110.6° |
| H11 | C6 | H12 | 109.4° | 110.9° |
| H13 | C7 | H14 | 109.4° | 110.5° |
| H16 | N3 | H15 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | C7 | H11 | 119.2° | 118.1° |
| C5 | C6 | C7 | H12 | 119.2° | 118.1° |
| C6 | C5 | C4 | H9 | 119.3° | 118.4° |
| C6 | C5 | C4 | H10 | 119.3° | 118.5° |
| C5 | C6 | C7 | N1 | 26.4° | 37.1° |
| C6 | C5 | C4 | C2 | 99.9° | 141.7° |
| C6 | C5 | C4 | N1 | 26.0° | 22.3° |
| C6 | C5 | C4 | H8 | 140.4° | 97.2° |
| C6 | C5 | H9 | H10 | 121.9° | 123.3° |
| C5 | C6 | H11 | H12 | 122.5° | 123.8° |
| C5 | C6 | C7 | H13 | 92.7° | 155.9° |
| C5 | C6 | C7 | H14 | 145.5° | 81.7° |
| C7 | C6 | C5 | C4 | 33.0° | 35.6° |
| C6 | C7 | N1 | H13 | 119.1° | 118.8° |
| C6 | C7 | N1 | H14 | 119.1° | 118.8° |
| C6 | C7 | N1 | C4 | 10.5° | 24.1° |
| C6 | C7 | N1 | C8 | 176.2° | 98.2° |
| C7 | C6 | C5 | H9 | 152.4° | 154.1° |
| C7 | C6 | C5 | H10 | 86.3° | 82.8° |
| C7 | C6 | H11 | H12 | 122.5° | 123.9° |
| C6 | C7 | H13 | H14 | 122.6° | 122.3° |
| C5 | C4 | C2 | C1 | 52.8° | 67.2° |
| C5 | C4 | N1 | C7 | 9.7° | 1.0° |
| C5 | C4 | C2 | N1 | 118.2° | 117.8° |
| C5 | C4 | C2 | H8 | 119.8° | 121.1° |
| C5 | C4 | N1 | H8 | 113.7° | 119.5° |
| C5 | C4 | C2 | C3 | 70.6° | 172.8° |
| C5 | C4 | C2 | O1 | 168.6° | 52.8° |
| C5 | C4 | N1 | C8 | 163.1° | 121.3° |
| C4 | C5 | H9 | H10 | 122.0° | 123.1° |
| C4 | C5 | C6 | H11 | 152.2° | 82.5° |
| C4 | C5 | C6 | H12 | 86.1° | 153.7° |
| C1 | C2 | C4 | C3 | 123.5° | 120.0° |
| C1 | C2 | C4 | O1 | 115.8° | 120.0° |
| C1 | C2 | C4 | N1 | 171.1° | 175.0° |
| C1 | C2 | C3 | O1 | 114.6° | 120.1° |
| C2 | C1 | H3 | H1 | 120.0° | 120.1° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H6 | 180.0° | 60.0° |
| C1 | C2 | C3 | H5 | 60.0° | 180.0° |
| C1 | C2 | C3 | H4 | 60.0° | 60.0° |
| C1 | C2 | C4 | H8 | 67.0° | 53.9° |
| C1 | C2 | O1 | H7 | 180.0° | 60.1° |
| C7 | N1 | C4 | C2 | 115.2° | 118.4° |
| C7 | N1 | C4 | C8 | 172.8° | 122.3° |
| C7 | N1 | C8 | C13 | 0.4° | 59.2° |
| C7 | N1 | C8 | N2 | 179.8° | 120.8° |
| C7 | N1 | C4 | H8 | 123.4° | 120.5° |
| N1 | C7 | C6 | H11 | 145.5° | 81.1° |
| N1 | C7 | C6 | H12 | 92.8° | 155.2° |
| N1 | C7 | H13 | H14 | 122.6° | 122.3° |
| C2 | C4 | N1 | H8 | 121.3° | 121.1° |
| C4 | C2 | C3 | O1 | 121.9° | 119.9° |
| C2 | C4 | N1 | C8 | 71.9° | 119.3° |
| C4 | C2 | C1 | H3 | 180.0° | 60.0° |
| C4 | C2 | C1 | H1 | 60.0° | 60.0° |
| C4 | C2 | C1 | H2 | 60.0° | 180.0° |
| C4 | C2 | C3 | H6 | 56.5° | 60.0° |
| C4 | C2 | C3 | H5 | 63.5° | 60.0° |
| C4 | C2 | C3 | H4 | 176.5° | 180.0° |
| C2 | C4 | C5 | H9 | 19.4° | 99.9° |
| C2 | C4 | C5 | H10 | 140.7° | 23.2° |
| C4 | C2 | O1 | H7 | 61.2° | 180.0° |
| N1 | C4 | C2 | C3 | 47.6° | 55.0° |
| N1 | C4 | C2 | O1 | 73.2° | 65.0° |
| C4 | N1 | C8 | C13 | 172.9° | 180.0° |
| C4 | N1 | C8 | N2 | 7.8° | 0.1° |
| N1 | C4 | C5 | H9 | 145.3° | 140.7° |
| N1 | C4 | C5 | H10 | 93.3° | 96.3° |
| C4 | N1 | C7 | H13 | 108.6° | 142.9° |
| C4 | N1 | C7 | H14 | 129.6° | 94.7° |
| C3 | C2 | C1 | H3 | 55.0° | 180.0° |
| C3 | C2 | C1 | H1 | 65.0° | 60.0° |
| C3 | C2 | C1 | H2 | 175.0° | 60.0° |
| C2 | C3 | H6 | H5 | 120.0° | 120.0° |
| C2 | C3 | H6 | H4 | 120.0° | 120.0° |
| C2 | C3 | H5 | H4 | 120.0° | 120.0° |
| C3 | C2 | C4 | H8 | 169.6° | 66.1° |
| C3 | C2 | O1 | H7 | 62.3° | 60.0° |
| O1 | C2 | C1 | H3 | 61.3° | 59.9° |
| O1 | C2 | C1 | H1 | 178.6° | 180.0° |
| O1 | C2 | C1 | H2 | 58.6° | 60.1° |
| O1 | C2 | C3 | H6 | 65.4° | 179.9° |
| O1 | C2 | C3 | H5 | 174.6° | 60.0° |
| O1 | C2 | C3 | H4 | 54.7° | 60.0° |
| O1 | C2 | C4 | H8 | 48.8° | 173.9° |
| N1 | C8 | C13 | N2 | 179.3° | 180.0° |
| N1 | C8 | C13 | C12 | 1.1° | 0.3° |
| N1 | C8 | C13 | C10 | 177.1° | 179.9° |
| N1 | C8 | N2 | C9 | 176.8° | 179.9° |
| C8 | N1 | C4 | H8 | 49.4° | 1.8° |
| C8 | N1 | C7 | H13 | 64.6° | 20.6° |
| C8 | N1 | C7 | H14 | 57.1° | 143.0° |
| C8 | C13 | C12 | C10 | 178.3° | 179.7° |
| C8 | C13 | C12 | C11 | 178.8° | 179.6° |
| C13 | C8 | N2 | C9 | 2.6° | 0.0° |
| C8 | C13 | C10 | N5 | 179.1° | 179.8° |
| C8 | C13 | C10 | N4 | 0.3° | 0.2° |
| C8 | C13 | C12 | H19 | 1.2° | 0.3° |
| N2 | C8 | C13 | C12 | 179.5° | 179.7° |
| N2 | C8 | C13 | C10 | 2.3° | 0.0° |
| C8 | N2 | C9 | N3 | 178.3° | 179.8° |
| C8 | N2 | C9 | N4 | 0.7° | 0.2° |
| C13 | C12 | C11 | H19 | 180.0° | 179.9° |
| C13 | C12 | C11 | N5 | 0.5° | 0.1° |
| C12 | C13 | C10 | N5 | 0.3° | 0.0° |
| C12 | C13 | C10 | N4 | 179.0° | 180.0° |
| C13 | C12 | C11 | H18 | 179.5° | 180.0° |
| C11 | C12 | C13 | C10 | 0.5° | 0.0° |
| C12 | C11 | N5 | H18 | 180.0° | 179.9° |
| C12 | C11 | N5 | C10 | 0.3° | 0.1° |
| C12 | C11 | N5 | H17 | 179.7° | 180.0° |
| C13 | C10 | N5 | C11 | 0.0° | 0.1° |
| C13 | C10 | N4 | C9 | 1.4° | 0.4° |
| C13 | C10 | N5 | N4 | 179.4° | 180.0° |
| C10 | C13 | C12 | H19 | 179.5° | 179.9° |
| C13 | C10 | N5 | H17 | 179.9° | 180.0° |
| N2 | C9 | N3 | N4 | 179.2° | 179.6° |
| N2 | C9 | N4 | C10 | 1.2° | 0.4° |
| N2 | C9 | N3 | H16 | 0.0° | 179.6° |
| N2 | C9 | N3 | H15 | 120.0° | 0.4° |
| C11 | N5 | C10 | H17 | 180.0° | 179.9° |
| C11 | N5 | C10 | N4 | 179.3° | 179.9° |
| N5 | C11 | C12 | H19 | 179.5° | 180.0° |
| N3 | C9 | N4 | C10 | 179.7° | 180.0° |
| C9 | N3 | H16 | H15 | 120.0° | 180.0° |
| C9 | N4 | C10 | N5 | 179.3° | 179.6° |
| N4 | C9 | N3 | H16 | 179.2° | 0.0° |
| N4 | C9 | N3 | H15 | 60.8° | 180.0° |
| C10 | N5 | C11 | H18 | 179.7° | 180.0° |
| N4 | C10 | N5 | H17 | 0.7° | 0.0° |
| H18 | C11 | C12 | H19 | 0.5° | 0.1° |
| H18 | C11 | N5 | H17 | 0.3° | 0.1° |
| H3 | C1 | H1 | H2 | 120.0° | 119.9° |
| H6 | C3 | H5 | H4 | 120.0° | 120.1° |
| H8 | C4 | C5 | H9 | 100.3° | 21.2° |
| H8 | C4 | C5 | H10 | 21.0° | 144.3° |
| H9 | C5 | C6 | H11 | 88.5° | 36.0° |
| H9 | C5 | C6 | H12 | 33.2° | 87.8° |
| H10 | C5 | C6 | H11 | 32.8° | 159.1° |
| H10 | C5 | C6 | H12 | 154.5° | 35.3° |
| H11 | C6 | C7 | H13 | 26.4° | 37.8° |
| H11 | C6 | C7 | H14 | 95.3° | 160.2° |
| H12 | C6 | C7 | H13 | 148.1° | 86.0° |
| H12 | C6 | C7 | H14 | 26.3° | 36.4° |
