A1DST
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | O1 | sing | 1.43Å | 1.41Å | |
| C4 | C3 | sing | 1.55Å | 1.53Å | |
| C4 | C5 | sing | 1.55Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C3 | C7 | sing | 1.54Å | 1.54Å | |
| C5 | C6 | sing | 1.54Å | 1.53Å | |
| C7 | C6 | sing | 1.54Å | 1.53Å | |
| C7 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C8 | sing | 1.38Å | 1.40Å | |
| C8 | C13 | doub | 1.40Å | 1.42Å | Aromatic |
| C8 | N2 | sing | 1.33Å | 1.36Å | Aromatic |
| C12 | C13 | sing | 1.46Å | 1.44Å | Aromatic |
| C12 | C11 | doub | 1.34Å | 1.37Å | Aromatic |
| C13 | C10 | sing | 1.41Å | 1.42Å | Aromatic |
| N2 | C9 | doub | 1.32Å | 1.33Å | Aromatic |
| C11 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C10 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C10 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C9 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C11 | H17 | sing | 1.08Å | 1.08Å | |
| C12 | H18 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | 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 | |
| C4 | H8 | 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 | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| N4 | H16 | sing | 0.97Å | 1.00Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O1 | 110.7° | 109.5° |
| C1 | C2 | C3 | 113.3° | 109.5° |
| C2 | C1 | H3 | 109.2° | 109.4° |
| C2 | C1 | H2 | 109.1° | 109.4° |
| C1 | C2 | H4 | 108.5° | 109.4° |
| C1 | C2 | H5 | 108.5° | 109.5° |
| O1 | C1 | H3 | 109.2° | 109.5° |
| O1 | C1 | H2 | 109.2° | 109.5° |
| C1 | O1 | H1 | 109.5° | 114.0° |
| C3 | C4 | C5 | 107.2° | 102.8° |
| C4 | C3 | C2 | 112.6° | 110.5° |
| C4 | C3 | C7 | 104.5° | 104.2° |
| C4 | C3 | H6 | 108.6° | 110.6° |
| C3 | C4 | H8 | 110.0° | 110.7° |
| C3 | C4 | H7 | 110.0° | 110.7° |
| C4 | C5 | C6 | 107.3° | 104.2° |
| C5 | C4 | H8 | 110.0° | 110.8° |
| C5 | C4 | H7 | 110.0° | 110.8° |
| C4 | C5 | H9 | 110.0° | 110.5° |
| C4 | C5 | H10 | 110.0° | 110.5° |
| C2 | C3 | C7 | 114.1° | 110.5° |
| C3 | C2 | H4 | 108.5° | 109.5° |
| C3 | C2 | H5 | 108.5° | 109.5° |
| C2 | C3 | H6 | 108.4° | 110.5° |
| C3 | C7 | C6 | 105.6° | 106.6° |
| C3 | C7 | N1 | 113.6° | 110.1° |
| C7 | C3 | H6 | 108.5° | 110.4° |
| C3 | C7 | H13 | 108.4° | 110.1° |
| C5 | C6 | C7 | 106.3° | 106.6° |
| C6 | C5 | H9 | 110.0° | 110.5° |
| C6 | C5 | H10 | 110.0° | 110.5° |
| C5 | C6 | H11 | 110.3° | 110.0° |
| C5 | C6 | H12 | 110.3° | 110.0° |
| C6 | C7 | N1 | 111.0° | 110.0° |
| C7 | C6 | H11 | 110.3° | 110.1° |
| C7 | C6 | H12 | 110.2° | 110.1° |
| C6 | C7 | H13 | 108.5° | 110.0° |
| C7 | N1 | C8 | 120.3° | 120.0° |
| N1 | C7 | H13 | 109.5° | 110.0° |
| C7 | N1 | H14 | 106.7° | 119.9° |
| N1 | C8 | C13 | 121.6° | 120.8° |
| N1 | C8 | N2 | 119.0° | 120.8° |
| C8 | N1 | H14 | 106.7° | 120.0° |
| C13 | C8 | N2 | 119.4° | 118.3° |
| C8 | C13 | C12 | 137.4° | 135.1° |
| C8 | C13 | C10 | 114.9° | 118.7° |
| C8 | N2 | C9 | 118.9° | 121.0° |
| C13 | C12 | C11 | 106.7° | 106.8° |
| C12 | C13 | C10 | 107.7° | 106.2° |
| C13 | C12 | H18 | 126.7° | 126.6° |
| C12 | C11 | N4 | 109.0° | 109.9° |
| C12 | C11 | H17 | 125.5° | 125.1° |
| C11 | C12 | H18 | 126.6° | 126.6° |
| C13 | C10 | N4 | 106.5° | 107.2° |
| C13 | C10 | N3 | 126.1° | 118.5° |
| N2 | C9 | N3 | 128.4° | 122.8° |
| N2 | C9 | H15 | 115.8° | 118.6° |
| C11 | N4 | C10 | 110.2° | 110.0° |
| N4 | C11 | H17 | 125.5° | 125.1° |
| C11 | N4 | H16 | 124.9° | 125.0° |
| N4 | C10 | N3 | 127.4° | 134.3° |
| C10 | N4 | H16 | 124.9° | 125.0° |
| C10 | N3 | C9 | 112.2° | 120.7° |
| N3 | C9 | H15 | 115.8° | 118.6° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H8 | C4 | H7 | 109.5° | 110.8° |
| H9 | C5 | H10 | 109.5° | 110.6° |
| H11 | C6 | H12 | 109.5° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O1 | H3 | 120.2° | 120.0° |
| C2 | C1 | O1 | H2 | 120.2° | 119.9° |
| C1 | C2 | C3 | C4 | 148.7° | 70.2° |
| C1 | C2 | C3 | H4 | 120.6° | 120.0° |
| C1 | C2 | C3 | H5 | 120.5° | 120.0° |
| C1 | C2 | C3 | C7 | 92.4° | 175.0° |
| C2 | C1 | H3 | H2 | 119.4° | 119.9° |
| C1 | C2 | H4 | H5 | 118.2° | 120.0° |
| C1 | C2 | C3 | H6 | 28.5° | 52.5° |
| C2 | C1 | O1 | H1 | 180.0° | 180.0° |
| O1 | C1 | C2 | C3 | 65.6° | 180.0° |
| O1 | C1 | H3 | H2 | 119.4° | 120.1° |
| O1 | C1 | C2 | H4 | 173.8° | 60.0° |
| O1 | C1 | C2 | H5 | 55.0° | 60.0° |
| C3 | C4 | C5 | H8 | 119.6° | 118.3° |
| C3 | C4 | C5 | H7 | 119.6° | 118.3° |
| C4 | C3 | C2 | C7 | 118.9° | 114.7° |
| C4 | C3 | C2 | H6 | 120.1° | 122.8° |
| C4 | C3 | C7 | H6 | 115.7° | 118.8° |
| C3 | C4 | C5 | C6 | 10.2° | 37.9° |
| C4 | C3 | C7 | C6 | 30.6° | 23.6° |
| C4 | C3 | C7 | N1 | 152.5° | 142.9° |
| C4 | C3 | C2 | H4 | 28.1° | 49.7° |
| C4 | C3 | C2 | H5 | 90.8° | 169.7° |
| C3 | C4 | H8 | H7 | 121.0° | 123.3° |
| C3 | C4 | C5 | H9 | 109.5° | 80.7° |
| C3 | C4 | C5 | H10 | 129.9° | 156.6° |
| C4 | C3 | C7 | H13 | 85.5° | 95.7° |
| C5 | C4 | C3 | C2 | 149.5° | 156.6° |
| C5 | C4 | C3 | C7 | 25.2° | 38.0° |
| C4 | C5 | C6 | H9 | 119.7° | 118.7° |
| C4 | C5 | C6 | H10 | 119.6° | 118.7° |
| C4 | C5 | C6 | C7 | 8.9° | 23.6° |
| C5 | C4 | C3 | H6 | 90.4° | 80.7° |
| C5 | C4 | H8 | H7 | 121.0° | 123.4° |
| C4 | C5 | H9 | H10 | 121.0° | 122.7° |
| C4 | C5 | C6 | H11 | 110.6° | 142.9° |
| C4 | C5 | C6 | H12 | 128.4° | 95.8° |
| C2 | C3 | C7 | H6 | 121.0° | 122.6° |
| C2 | C3 | C7 | C6 | 154.0° | 142.3° |
| C2 | C3 | C7 | N1 | 84.1° | 98.4° |
| C3 | C2 | C1 | H3 | 174.2° | 60.0° |
| C3 | C2 | C1 | H2 | 54.6° | 60.0° |
| C3 | C2 | H4 | H5 | 118.3° | 120.0° |
| C2 | C3 | C4 | H8 | 90.8° | 85.0° |
| C2 | C3 | C4 | H7 | 29.9° | 38.3° |
| C2 | C3 | C7 | H13 | 37.9° | 23.0° |
| C3 | C7 | C6 | C5 | 24.6° | 0.0° |
| C3 | C7 | C6 | N1 | 123.6° | 119.3° |
| C3 | C7 | C6 | H13 | 116.1° | 119.3° |
| C3 | C7 | N1 | H13 | 121.4° | 121.5° |
| C3 | C7 | N1 | C8 | 162.6° | 155.0° |
| C7 | C3 | C2 | H4 | 147.0° | 65.0° |
| C7 | C3 | C2 | H5 | 28.1° | 55.0° |
| C7 | C3 | C4 | H8 | 144.8° | 156.3° |
| C7 | C3 | C4 | H7 | 94.5° | 80.4° |
| C3 | C7 | C6 | H11 | 94.9° | 119.3° |
| C3 | C7 | C6 | H12 | 144.1° | 119.3° |
| C3 | C7 | N1 | H14 | 41.0° | 25.0° |
| C5 | C6 | C7 | H11 | 119.5° | 119.3° |
| C5 | C6 | C7 | H12 | 119.5° | 119.3° |
| C5 | C6 | C7 | N1 | 148.2° | 119.3° |
| C6 | C5 | C4 | H8 | 129.8° | 156.2° |
| C6 | C5 | C4 | H7 | 109.4° | 80.4° |
| C6 | C5 | H9 | H10 | 121.0° | 122.6° |
| C5 | C6 | H11 | H12 | 121.5° | 121.3° |
| C5 | C6 | C7 | H13 | 91.5° | 119.3° |
| C6 | C7 | N1 | H13 | 119.7° | 121.3° |
| C6 | C7 | N1 | C8 | 78.5° | 87.8° |
| C6 | C7 | C3 | H6 | 85.0° | 95.1° |
| C7 | C6 | C5 | H9 | 128.6° | 95.1° |
| C7 | C6 | C5 | H10 | 110.7° | 142.3° |
| C7 | C6 | H11 | H12 | 121.4° | 121.5° |
| C6 | C7 | N1 | H14 | 159.9° | 92.2° |
| C7 | N1 | C8 | H14 | 121.5° | 180.0° |
| C7 | N1 | C8 | C13 | 135.5° | 180.0° |
| C7 | N1 | C8 | N2 | 43.5° | 0.0° |
| N1 | C7 | C3 | H6 | 36.9° | 24.1° |
| N1 | C7 | C6 | H11 | 28.7° | 0.1° |
| N1 | C7 | C6 | H12 | 92.3° | 121.4° |
| N1 | C8 | C13 | N2 | 179.0° | 180.0° |
| N1 | C8 | C13 | C12 | 0.9° | 0.2° |
| N1 | C8 | C13 | C10 | 179.4° | 180.0° |
| N1 | C8 | N2 | C9 | 179.7° | 179.9° |
| C8 | N1 | C7 | H13 | 41.2° | 33.5° |
| C8 | C13 | C12 | C10 | 179.8° | 179.8° |
| C8 | C13 | C12 | C11 | 179.9° | 179.8° |
| C13 | C8 | N2 | C9 | 0.7° | 0.0° |
| C8 | C13 | C10 | N4 | 179.9° | 179.8° |
| C8 | C13 | C10 | N3 | 0.2° | 0.2° |
| C8 | C13 | C12 | H18 | 0.1° | 0.1° |
| C13 | C8 | N1 | H14 | 103.0° | 0.0° |
| N2 | C8 | C13 | C12 | 179.8° | 179.8° |
| N2 | C8 | C13 | C10 | 0.4° | 0.0° |
| C8 | N2 | C9 | N3 | 0.4° | 0.3° |
| C8 | N2 | C9 | H15 | 179.6° | 179.8° |
| N2 | C8 | N1 | H14 | 78.0° | 180.0° |
| C13 | C12 | C11 | H18 | 180.0° | 179.9° |
| C13 | C12 | C11 | N4 | 0.1° | 0.0° |
| C12 | C13 | C10 | N4 | 0.1° | 0.0° |
| C12 | C13 | C10 | N3 | 179.6° | 179.9° |
| C13 | C12 | C11 | H17 | 179.9° | 179.9° |
| C11 | C12 | C13 | C10 | 0.1° | 0.0° |
| C12 | C11 | N4 | H17 | 180.0° | 180.0° |
| C12 | C11 | N4 | C10 | 0.0° | 0.0° |
| C12 | C11 | N4 | H16 | 180.0° | 180.0° |
| C13 | C10 | N4 | C11 | 0.1° | 0.0° |
| C13 | C10 | N4 | N3 | 179.7° | 180.0° |
| C13 | C10 | N3 | C9 | 0.5° | 0.5° |
| C10 | C13 | C12 | H18 | 179.8° | 179.9° |
| C13 | C10 | N4 | H16 | 179.9° | 179.9° |
| N2 | C9 | N3 | C10 | 0.2° | 0.6° |
| N2 | C9 | N3 | H15 | 180.0° | 179.4° |
| C11 | N4 | C10 | H16 | 180.0° | 180.0° |
| C11 | N4 | C10 | N3 | 179.7° | 180.0° |
| N4 | C11 | C12 | H18 | 179.9° | 179.9° |
| N4 | C10 | N3 | C9 | 179.8° | 179.5° |
| C10 | N4 | C11 | H17 | 180.0° | 179.9° |
| C10 | N3 | C9 | H15 | 179.8° | 180.0° |
| N3 | C10 | N4 | H16 | 0.4° | 0.1° |
| H17 | C11 | C12 | H18 | 0.1° | 0.0° |
| H17 | C11 | N4 | H16 | 0.0° | 0.0° |
| H3 | C1 | C2 | H4 | 53.6° | 60.1° |
| H3 | C1 | C2 | H5 | 65.3° | 180.0° |
| H3 | C1 | O1 | H1 | 59.8° | 60.0° |
| H2 | C1 | C2 | H4 | 66.0° | 180.0° |
| H2 | C1 | C2 | H5 | 175.1° | 60.0° |
| H2 | C1 | O1 | H1 | 59.8° | 60.1° |
| H4 | C2 | C3 | H6 | 92.0° | 172.5° |
| H5 | C2 | C3 | H6 | 149.1° | 67.5° |
| H6 | C3 | C4 | H8 | 29.2° | 37.7° |
| H6 | C3 | C4 | H7 | 150.0° | 160.9° |
| H6 | C3 | C7 | H13 | 158.8° | 145.6° |
| H8 | C4 | C5 | H9 | 10.2° | 37.6° |
| H8 | C4 | C5 | H10 | 110.5° | 85.1° |
| H7 | C4 | C5 | H9 | 130.9° | 161.0° |
| H7 | C4 | C5 | H10 | 10.2° | 38.3° |
| H9 | C5 | C6 | H11 | 9.1° | 24.3° |
| H9 | C5 | C6 | H12 | 111.9° | 145.6° |
| H10 | C5 | C6 | H11 | 129.8° | 98.4° |
| H10 | C5 | C6 | H12 | 8.8° | 22.9° |
| H11 | C6 | C7 | H13 | 149.0° | 121.4° |
| H12 | C6 | C7 | H13 | 28.0° | 0.0° |
| H13 | C7 | N1 | H14 | 80.4° | 146.4° |
