A1DSF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C4 | N1 | sing | 1.47Å | 1.46Å | |
| C4 | C5 | sing | 1.55Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C13 | sing | 1.34Å | 1.34Å | |
| C5 | C6 | sing | 1.55Å | 1.53Å | |
| C13 | C6 | sing | 1.51Å | 1.52Å | |
| C13 | O1 | doub | 1.21Å | 1.23Å | |
| C6 | N2 | sing | 1.46Å | 1.46Å | |
| N2 | C7 | sing | 1.38Å | 1.40Å | |
| C7 | C12 | doub | 1.40Å | 1.42Å | Aromatic |
| C7 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| C11 | C12 | sing | 1.46Å | 1.44Å | Aromatic |
| C11 | C10 | doub | 1.34Å | 1.37Å | Aromatic |
| C12 | C9 | sing | 1.41Å | 1.42Å | Aromatic |
| N3 | C8 | doub | 1.32Å | 1.34Å | Aromatic |
| C10 | N5 | sing | 1.37Å | 1.39Å | Aromatic |
| C9 | N5 | sing | 1.37Å | 1.38Å | Aromatic |
| C9 | N4 | doub | 1.33Å | 1.36Å | Aromatic |
| C8 | N4 | sing | 1.32Å | 1.34Å | Aromatic |
| C11 | H17 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.08Å | 1.08Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| N5 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 111.5° | 109.5° |
| C1 | C2 | N1 | 112.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C1 | C2 | H4 | 107.5° | 109.4° |
| N1 | C4 | C5 | 105.0° | 105.4° |
| C4 | N1 | C2 | 122.4° | 124.3° |
| C4 | N1 | C13 | 112.5° | 111.3° |
| N1 | C4 | H9 | 110.6° | 110.3° |
| N1 | C4 | H8 | 110.6° | 110.2° |
| C4 | C5 | C6 | 105.1° | 101.6° |
| C5 | C4 | H9 | 110.6° | 110.1° |
| C5 | C4 | H8 | 110.6° | 110.4° |
| C4 | C5 | H10 | 110.6° | 111.0° |
| C4 | C5 | H11 | 110.6° | 111.0° |
| C3 | C2 | N1 | 109.5° | 109.5° |
| C3 | C2 | H4 | 107.5° | 109.4° |
| C2 | C3 | H6 | 109.5° | 109.4° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C2 | C3 | H5 | 109.4° | 109.5° |
| C2 | N1 | C13 | 125.2° | 124.3° |
| N1 | C2 | H4 | 108.3° | 109.5° |
| N1 | C13 | C6 | 110.8° | 110.1° |
| N1 | C13 | O1 | 126.0° | 125.0° |
| C5 | C6 | C13 | 103.2° | 104.2° |
| C5 | C6 | N2 | 111.1° | 110.4° |
| C6 | C5 | H10 | 110.6° | 110.7° |
| C6 | C5 | H11 | 110.5° | 111.3° |
| C5 | C6 | H12 | 109.6° | 110.5° |
| C6 | C13 | O1 | 123.2° | 124.9° |
| C13 | C6 | N2 | 112.3° | 110.5° |
| C13 | C6 | H12 | 109.8° | 110.5° |
| C6 | N2 | C7 | 123.6° | 120.0° |
| N2 | C6 | H12 | 110.6° | 110.6° |
| C6 | N2 | H13 | 105.8° | 120.1° |
| N2 | C7 | C12 | 120.4° | 120.9° |
| N2 | C7 | N3 | 120.7° | 120.8° |
| C7 | N2 | H13 | 105.9° | 119.9° |
| C12 | C7 | N3 | 118.9° | 118.3° |
| C7 | C12 | C11 | 136.7° | 135.1° |
| C7 | C12 | C9 | 115.5° | 118.7° |
| C7 | N3 | C8 | 119.1° | 121.0° |
| C12 | C11 | C10 | 106.6° | 106.8° |
| C11 | C12 | C9 | 107.9° | 106.2° |
| C12 | C11 | H17 | 126.7° | 126.6° |
| C11 | C10 | N5 | 109.1° | 109.8° |
| C10 | C11 | H17 | 126.7° | 126.6° |
| C11 | C10 | H16 | 125.4° | 125.0° |
| C12 | C9 | N5 | 106.3° | 107.1° |
| C12 | C9 | N4 | 126.1° | 118.6° |
| N3 | C8 | N4 | 128.7° | 122.7° |
| N3 | C8 | H14 | 115.7° | 118.6° |
| C10 | N5 | C9 | 110.1° | 110.1° |
| N5 | C10 | H16 | 125.5° | 125.2° |
| C10 | N5 | H15 | 124.9° | 125.0° |
| N5 | C9 | N4 | 127.6° | 134.3° |
| C9 | N5 | H15 | 125.0° | 124.9° |
| C9 | N4 | C8 | 111.7° | 120.7° |
| N4 | C8 | H14 | 115.7° | 118.6° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H6 | C3 | H5 | 109.4° | 109.4° |
| H7 | C3 | H5 | 109.5° | 109.5° |
| H9 | C4 | H8 | 109.5° | 110.3° |
| H10 | C5 | H11 | 109.4° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N1 | C4 | 22.6° | 120.0° |
| C1 | C2 | C3 | N1 | 125.1° | 120.0° |
| C1 | C2 | C3 | H4 | 117.5° | 119.9° |
| C1 | C2 | N1 | H4 | 118.6° | 120.0° |
| C1 | C2 | N1 | C13 | 158.1° | 60.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 119.9° |
| C1 | C2 | C3 | H6 | 180.0° | 60.0° |
| C1 | C2 | C3 | H7 | 60.0° | 180.0° |
| C1 | C2 | C3 | H5 | 60.0° | 59.9° |
| N1 | C4 | C5 | H9 | 119.3° | 118.9° |
| N1 | C4 | C5 | H8 | 119.3° | 119.0° |
| C4 | N1 | C2 | C3 | 101.9° | 120.0° |
| C4 | N1 | C2 | C13 | 179.4° | 180.0° |
| N1 | C4 | C5 | C6 | 17.6° | 25.7° |
| C4 | N1 | C13 | C6 | 0.7° | 0.4° |
| C4 | N1 | C13 | O1 | 179.4° | 179.3° |
| C4 | N1 | C2 | H4 | 141.2° | 0.0° |
| N1 | C4 | H9 | H8 | 122.0° | 122.0° |
| N1 | C4 | C5 | H10 | 101.8° | 143.5° |
| N1 | C4 | C5 | H11 | 136.9° | 92.7° |
| C5 | C4 | N1 | C2 | 169.6° | 162.8° |
| C5 | C4 | N1 | C13 | 10.9° | 17.2° |
| C4 | C5 | C6 | H10 | 119.3° | 117.9° |
| C4 | C5 | C6 | H11 | 119.3° | 118.2° |
| C4 | C5 | C6 | C13 | 17.6° | 25.1° |
| C4 | C5 | C6 | N2 | 102.9° | 143.8° |
| C5 | C4 | H9 | H8 | 122.1° | 122.1° |
| C4 | C5 | H10 | H11 | 122.0° | 123.8° |
| C4 | C5 | C6 | H12 | 134.5° | 93.6° |
| C3 | C2 | N1 | H4 | 116.9° | 120.0° |
| C3 | C2 | N1 | C13 | 77.4° | 60.0° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 180.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.1° |
| C2 | C3 | H6 | H7 | 120.0° | 120.0° |
| C2 | C3 | H6 | H5 | 120.0° | 119.9° |
| C2 | C3 | H7 | H5 | 120.0° | 120.0° |
| C2 | N1 | C13 | C6 | 178.8° | 179.6° |
| C2 | N1 | C13 | O1 | 0.0° | 0.7° |
| N1 | C2 | C1 | H1 | 56.6° | 180.0° |
| N1 | C2 | C1 | H2 | 176.6° | 60.0° |
| N1 | C2 | C1 | H3 | 63.4° | 60.0° |
| N1 | C2 | C3 | H6 | 54.9° | 60.1° |
| N1 | C2 | C3 | H7 | 65.1° | 60.0° |
| N1 | C2 | C3 | H5 | 174.9° | 180.0° |
| C2 | N1 | C4 | H9 | 50.3° | 43.9° |
| C2 | N1 | C4 | H8 | 71.1° | 78.1° |
| N1 | C13 | C6 | C5 | 11.8° | 16.5° |
| N1 | C13 | C6 | O1 | 178.8° | 179.7° |
| N1 | C13 | C6 | N2 | 107.9° | 135.1° |
| C13 | N1 | C2 | H4 | 39.4° | 180.0° |
| C13 | N1 | C4 | H9 | 130.2° | 136.0° |
| C13 | N1 | C4 | H8 | 108.4° | 101.9° |
| N1 | C13 | C6 | H12 | 128.6° | 102.2° |
| C5 | C6 | C13 | N2 | 119.7° | 118.6° |
| C5 | C6 | C13 | H12 | 116.8° | 118.7° |
| C5 | C6 | C13 | O1 | 169.4° | 163.7° |
| C5 | C6 | N2 | H12 | 122.0° | 122.6° |
| C5 | C6 | N2 | C7 | 153.9° | 158.8° |
| C6 | C5 | C4 | H9 | 136.8° | 144.7° |
| C6 | C5 | C4 | H8 | 101.7° | 93.3° |
| C6 | C5 | H10 | H11 | 122.0° | 124.1° |
| C5 | C6 | N2 | H13 | 31.9° | 21.2° |
| C13 | C6 | N2 | H12 | 123.0° | 122.7° |
| C13 | C6 | N2 | C7 | 91.1° | 86.5° |
| C13 | C6 | C5 | H10 | 101.8° | 143.1° |
| C13 | C6 | C5 | H11 | 136.9° | 93.1° |
| C13 | C6 | N2 | H13 | 146.9° | 93.5° |
| O1 | C13 | C6 | N2 | 70.9° | 45.2° |
| O1 | C13 | C6 | H12 | 52.6° | 77.6° |
| C6 | N2 | C7 | H13 | 121.9° | 180.0° |
| C6 | N2 | C7 | C12 | 162.0° | 180.0° |
| C6 | N2 | C7 | N3 | 18.6° | 0.0° |
| N2 | C6 | C5 | H10 | 137.7° | 98.3° |
| N2 | C6 | C5 | H11 | 16.4° | 25.6° |
| N2 | C7 | C12 | N3 | 179.4° | 180.0° |
| N2 | C7 | C12 | C11 | 0.2° | 0.0° |
| N2 | C7 | C12 | C9 | 179.5° | 180.0° |
| N2 | C7 | N3 | C8 | 179.4° | 180.0° |
| C7 | N2 | C6 | H12 | 31.9° | 36.2° |
| C7 | C12 | C11 | C9 | 179.7° | 179.9° |
| C7 | C12 | C11 | C10 | 179.8° | 180.0° |
| C12 | C7 | N3 | C8 | 0.0° | 0.0° |
| C7 | C12 | C9 | N5 | 179.8° | 180.0° |
| C7 | C12 | C9 | N4 | 0.2° | 0.0° |
| C7 | C12 | C11 | H17 | 0.2° | 0.3° |
| C12 | C7 | N2 | H13 | 76.1° | 0.0° |
| N3 | C7 | C12 | C11 | 179.6° | 180.0° |
| N3 | C7 | C12 | C9 | 0.0° | 0.0° |
| C7 | N3 | C8 | N4 | 0.3° | 0.0° |
| C7 | N3 | C8 | H14 | 179.7° | 180.0° |
| N3 | C7 | N2 | H13 | 103.3° | 180.0° |
| C12 | C11 | C10 | H17 | 180.0° | 179.7° |
| C12 | C11 | C10 | N5 | 0.8° | 0.0° |
| C11 | C12 | C9 | N5 | 0.1° | 0.0° |
| C11 | C12 | C9 | N4 | 179.9° | 180.0° |
| C12 | C11 | C10 | H16 | 179.2° | 179.9° |
| C10 | C11 | C12 | C9 | 0.5° | 0.0° |
| C11 | C10 | N5 | H16 | 180.0° | 179.9° |
| C11 | C10 | N5 | C9 | 0.8° | 0.0° |
| C11 | C10 | N5 | H15 | 179.2° | 180.0° |
| C12 | C9 | N5 | C10 | 0.4° | 0.0° |
| C12 | C9 | N5 | N4 | 180.0° | 180.0° |
| C12 | C9 | N4 | C8 | 0.4° | 0.0° |
| C9 | C12 | C11 | H17 | 179.4° | 179.7° |
| C12 | C9 | N5 | H15 | 179.5° | 179.9° |
| N3 | C8 | N4 | C9 | 0.4° | 0.0° |
| N3 | C8 | N4 | H14 | 180.0° | 179.9° |
| C10 | N5 | C9 | H15 | 180.0° | 179.9° |
| C10 | N5 | C9 | N4 | 179.6° | 180.0° |
| N5 | C10 | C11 | H17 | 179.2° | 179.7° |
| N5 | C9 | N4 | C8 | 179.6° | 180.0° |
| C9 | N5 | C10 | H16 | 179.2° | 179.9° |
| C9 | N4 | C8 | H14 | 179.6° | 179.9° |
| N4 | C9 | N5 | H15 | 0.4° | 0.1° |
| H17 | C11 | C10 | H16 | 0.8° | 0.2° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H1 | C1 | C2 | H4 | 62.5° | 60.0° |
| H2 | C1 | C2 | H4 | 57.5° | 60.1° |
| H3 | C1 | C2 | H4 | 177.5° | 180.0° |
| H16 | C10 | N5 | H15 | 0.8° | 0.1° |
| H4 | C2 | C3 | H6 | 62.5° | 179.9° |
| H4 | C2 | C3 | H7 | 177.5° | 60.0° |
| H4 | C2 | C3 | H5 | 57.5° | 60.0° |
| H6 | C3 | H7 | H5 | 120.0° | 120.0° |
| H9 | C4 | C5 | H10 | 17.5° | 97.6° |
| H9 | C4 | C5 | H11 | 103.8° | 26.2° |
| H8 | C4 | C5 | H10 | 138.9° | 24.5° |
| H8 | C4 | C5 | H11 | 17.6° | 148.2° |
| H10 | C5 | C6 | H12 | 15.2° | 24.3° |
| H11 | C5 | C6 | H12 | 106.2° | 148.2° |
| H12 | C6 | N2 | H13 | 90.0° | 143.8° |
