A1DWS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C7 | S1 | sing | 1.82Å | 1.83Å | |
| O3 | S1 | doub | 1.42Å | 1.47Å | |
| C6 | C5 | sing | 1.53Å | 1.54Å | |
| S1 | C3 | sing | 1.82Å | 1.84Å | |
| S1 | O2 | doub | 1.42Å | 1.46Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | N1 | sing | 1.46Å | 1.45Å | |
| O1 | C1 | doub | 1.22Å | 1.24Å | |
| N1 | C1 | sing | 1.35Å | 1.34Å | |
| C1 | C8 | sing | 1.48Å | 1.50Å | |
| C8 | N2 | doub | 1.33Å | 1.36Å | Aromatic |
| C8 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
| C12 | C13 | sing | 1.46Å | 1.44Å | Aromatic |
| C12 | C11 | doub | 1.35Å | 1.38Å | Aromatic |
| N2 | C9 | sing | 1.32Å | 1.33Å | Aromatic |
| C13 | C10 | doub | 1.42Å | 1.41Å | Aromatic |
| C11 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C9 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C10 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| C10 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N4 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C7 | S1 | 108.6° | 109.0° |
| C7 | C6 | C5 | 112.0° | 110.0° |
| C7 | C6 | H10 | 108.9° | 109.3° |
| C7 | C6 | H9 | 108.8° | 109.3° |
| C6 | C7 | H11 | 109.7° | 109.6° |
| C6 | C7 | H12 | 109.7° | 109.5° |
| C7 | S1 | O3 | 109.1° | 108.7° |
| C7 | S1 | C3 | 100.0° | 101.3° |
| C7 | S1 | O2 | 108.5° | 108.6° |
| S1 | C7 | H11 | 109.7° | 109.5° |
| S1 | C7 | H12 | 109.7° | 109.5° |
| O3 | S1 | C3 | 109.6° | 108.7° |
| O3 | S1 | O2 | 117.3° | 119.3° |
| C6 | C5 | C4 | 113.5° | 110.6° |
| C6 | C5 | H8 | 108.5° | 109.2° |
| C6 | C5 | H7 | 108.5° | 109.2° |
| C5 | C6 | H10 | 108.8° | 109.4° |
| C5 | C6 | H9 | 108.9° | 109.4° |
| C3 | S1 | O2 | 111.0° | 108.7° |
| S1 | C3 | C4 | 107.5° | 109.0° |
| S1 | C3 | C2 | 111.0° | 109.6° |
| S1 | C3 | H4 | 105.7° | 109.6° |
| C5 | C4 | C3 | 111.8° | 110.0° |
| C5 | C4 | H5 | 108.9° | 109.3° |
| C5 | C4 | H6 | 108.9° | 109.3° |
| C4 | C5 | H8 | 108.5° | 109.2° |
| C4 | C5 | H7 | 108.4° | 109.2° |
| C4 | C3 | C2 | 114.5° | 109.6° |
| C4 | C3 | H4 | 108.9° | 109.5° |
| C3 | C4 | H5 | 108.9° | 109.4° |
| C3 | C4 | H6 | 108.9° | 109.4° |
| C3 | C2 | N1 | 114.3° | 109.5° |
| C3 | C2 | H3 | 108.2° | 109.5° |
| C3 | C2 | H2 | 108.2° | 109.4° |
| C2 | C3 | H4 | 108.9° | 109.5° |
| C2 | N1 | C1 | 123.7° | 120.0° |
| N1 | C2 | H3 | 108.2° | 109.5° |
| N1 | C2 | H2 | 108.2° | 109.5° |
| C2 | N1 | H1 | 118.2° | 120.0° |
| O1 | C1 | N1 | 123.5° | 120.0° |
| O1 | C1 | C8 | 121.2° | 120.0° |
| N1 | C1 | C8 | 115.3° | 120.0° |
| C1 | N1 | H1 | 118.2° | 120.0° |
| C1 | C8 | N2 | 118.8° | 120.9° |
| C1 | C8 | C13 | 121.9° | 120.9° |
| N2 | C8 | C13 | 119.3° | 118.2° |
| C8 | N2 | C9 | 119.1° | 121.0° |
| C8 | C13 | C12 | 137.8° | 135.3° |
| C8 | C13 | C10 | 114.9° | 118.6° |
| C13 | C12 | C11 | 106.3° | 106.9° |
| C12 | C13 | C10 | 107.3° | 106.1° |
| C13 | C12 | H16 | 126.8° | 126.6° |
| C12 | C11 | N4 | 109.6° | 110.0° |
| C12 | C11 | H15 | 125.2° | 125.0° |
| C11 | C12 | H16 | 126.8° | 126.6° |
| N2 | C9 | N3 | 127.9° | 122.9° |
| N2 | C9 | H13 | 116.1° | 118.5° |
| C13 | C10 | N4 | 107.5° | 107.0° |
| C13 | C10 | N3 | 126.3° | 118.5° |
| C11 | N4 | C10 | 109.3° | 110.0° |
| N4 | C11 | H15 | 125.2° | 125.0° |
| C11 | N4 | H14 | 125.3° | 125.0° |
| C9 | N3 | C10 | 112.5° | 120.7° |
| N3 | C9 | H13 | 116.1° | 118.6° |
| N4 | C10 | N3 | 126.2° | 134.5° |
| C10 | N4 | H14 | 125.4° | 125.0° |
| H3 | C2 | H2 | 109.5° | 109.5° |
| H5 | C4 | H6 | 109.5° | 109.3° |
| H8 | C5 | H7 | 109.5° | 109.3° |
| H10 | C6 | H9 | 109.4° | 109.4° |
| H11 | C7 | H12 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C7 | S1 | H11 | 119.9° | 119.9° |
| C6 | C7 | S1 | H12 | 119.9° | 119.8° |
| C6 | C7 | S1 | O3 | 173.9° | 168.6° |
| C7 | C6 | C5 | H10 | 120.4° | 120.1° |
| C7 | C6 | C5 | H9 | 120.4° | 120.1° |
| C6 | C7 | S1 | C3 | 59.0° | 54.3° |
| C6 | C7 | S1 | O2 | 57.3° | 60.1° |
| C7 | C6 | C5 | C4 | 61.4° | 69.9° |
| C7 | C6 | C5 | H8 | 59.2° | 169.8° |
| C7 | C6 | C5 | H7 | 178.0° | 50.3° |
| C7 | C6 | H10 | H9 | 118.8° | 119.7° |
| C6 | C7 | H11 | H12 | 120.4° | 120.3° |
| C7 | S1 | O3 | C3 | 108.5° | 109.5° |
| C7 | S1 | O3 | O2 | 123.8° | 125.2° |
| S1 | C7 | C6 | C5 | 61.7° | 63.6° |
| C7 | S1 | C3 | O2 | 114.4° | 114.3° |
| C7 | S1 | C3 | C4 | 59.7° | 54.3° |
| C7 | S1 | C3 | C2 | 174.5° | 174.2° |
| C7 | S1 | C3 | H4 | 56.6° | 65.6° |
| S1 | C7 | C6 | H10 | 177.9° | 56.5° |
| S1 | C7 | C6 | H9 | 58.7° | 176.3° |
| S1 | C7 | H11 | H12 | 120.4° | 120.2° |
| O3 | S1 | C3 | O2 | 131.1° | 131.3° |
| O3 | S1 | C3 | C4 | 174.2° | 168.6° |
| O3 | S1 | C3 | C2 | 60.0° | 71.5° |
| O3 | S1 | C3 | H4 | 57.9° | 48.7° |
| O3 | S1 | C7 | H11 | 66.3° | 71.5° |
| O3 | S1 | C7 | H12 | 54.0° | 48.8° |
| C6 | C5 | C4 | H8 | 120.6° | 120.3° |
| C6 | C5 | C4 | H7 | 120.6° | 120.2° |
| C6 | C5 | C4 | C3 | 63.0° | 69.9° |
| C6 | C5 | C4 | H5 | 176.7° | 50.2° |
| C6 | C5 | C4 | H6 | 57.4° | 169.9° |
| C6 | C5 | H8 | H7 | 118.2° | 119.4° |
| C5 | C6 | H10 | H9 | 118.9° | 119.8° |
| C5 | C6 | C7 | H11 | 178.4° | 176.5° |
| C5 | C6 | C7 | H12 | 58.1° | 56.2° |
| S1 | C3 | C4 | C5 | 63.8° | 63.6° |
| S1 | C3 | C4 | C2 | 123.7° | 119.9° |
| S1 | C3 | C4 | H4 | 114.1° | 119.9° |
| S1 | C3 | C2 | H4 | 116.0° | 120.3° |
| S1 | C3 | C2 | N1 | 76.5° | 60.4° |
| S1 | C3 | C2 | H3 | 44.2° | 179.6° |
| S1 | C3 | C2 | H2 | 162.8° | 59.6° |
| S1 | C3 | C4 | H5 | 175.8° | 56.5° |
| S1 | C3 | C4 | H6 | 56.5° | 176.3° |
| C3 | S1 | C7 | H11 | 178.8° | 174.1° |
| C3 | S1 | C7 | H12 | 60.9° | 65.6° |
| O2 | S1 | C3 | C4 | 54.7° | 60.1° |
| O2 | S1 | C3 | C2 | 71.2° | 59.8° |
| O2 | S1 | C3 | H4 | 170.9° | 180.0° |
| O2 | S1 | C7 | H11 | 62.5° | 59.7° |
| O2 | S1 | C7 | H12 | 177.2° | 179.9° |
| C5 | C4 | C3 | H5 | 120.4° | 120.1° |
| C5 | C4 | C3 | H6 | 120.3° | 120.1° |
| C5 | C4 | C3 | C2 | 172.4° | 176.5° |
| C5 | C4 | C3 | H4 | 50.3° | 56.3° |
| C5 | C4 | H5 | H6 | 118.9° | 119.6° |
| C4 | C5 | H8 | H7 | 118.2° | 119.4° |
| C4 | C5 | C6 | H10 | 178.2° | 50.2° |
| C4 | C5 | C6 | H9 | 58.9° | 170.0° |
| C4 | C3 | C2 | H4 | 122.2° | 120.2° |
| C4 | C3 | C2 | N1 | 45.3° | 180.0° |
| C4 | C3 | C2 | H3 | 166.0° | 60.0° |
| C4 | C3 | C2 | H2 | 75.4° | 60.0° |
| C3 | C4 | H5 | H6 | 118.9° | 119.8° |
| C3 | C4 | C5 | H8 | 57.6° | 169.8° |
| C3 | C4 | C5 | H7 | 176.4° | 50.3° |
| C3 | C2 | N1 | H3 | 120.7° | 120.0° |
| C3 | C2 | N1 | H2 | 120.7° | 120.0° |
| C3 | C2 | N1 | C1 | 103.1° | 180.0° |
| C3 | C2 | H3 | H2 | 117.8° | 120.0° |
| C2 | C3 | C4 | H5 | 52.0° | 63.4° |
| C2 | C3 | C4 | H6 | 67.2° | 56.4° |
| C3 | C2 | N1 | H1 | 76.9° | 0.1° |
| C2 | N1 | C1 | O1 | 1.8° | 0.0° |
| C2 | N1 | C1 | H1 | 180.0° | 179.9° |
| C2 | N1 | C1 | C8 | 178.9° | 180.0° |
| N1 | C2 | H3 | H2 | 117.8° | 120.0° |
| N1 | C2 | C3 | H4 | 167.5° | 59.8° |
| O1 | C1 | N1 | C8 | 179.3° | 180.0° |
| O1 | C1 | C8 | N2 | 158.4° | 180.0° |
| O1 | C1 | C8 | C13 | 21.7° | 0.0° |
| O1 | C1 | N1 | H1 | 178.2° | 180.0° |
| N1 | C1 | C8 | N2 | 22.4° | 0.1° |
| N1 | C1 | C8 | C13 | 157.6° | 180.0° |
| C1 | N1 | C2 | H3 | 17.6° | 60.0° |
| C1 | N1 | C2 | H2 | 136.2° | 60.0° |
| C1 | C8 | N2 | C13 | 179.9° | 180.0° |
| C1 | C8 | C13 | C12 | 0.2° | 0.4° |
| C1 | C8 | N2 | C9 | 179.3° | 180.0° |
| C1 | C8 | C13 | C10 | 179.8° | 179.9° |
| C8 | C1 | N1 | H1 | 1.1° | 0.1° |
| N2 | C8 | C13 | C12 | 179.7° | 179.6° |
| N2 | C8 | C13 | C10 | 0.3° | 0.0° |
| C8 | N2 | C9 | N3 | 0.8° | 0.2° |
| C8 | N2 | C9 | H13 | 179.3° | 179.8° |
| C8 | C13 | C12 | C10 | 180.0° | 179.6° |
| C8 | C13 | C12 | C11 | 179.3° | 179.7° |
| C13 | C8 | N2 | C9 | 0.8° | 0.0° |
| C8 | C13 | C10 | N4 | 179.7° | 179.8° |
| C8 | C13 | C10 | N3 | 0.3° | 0.3° |
| C8 | C13 | C12 | H16 | 0.6° | 0.4° |
| C13 | C12 | C11 | H16 | 180.0° | 179.9° |
| C13 | C12 | C11 | N4 | 0.8° | 0.1° |
| C12 | C13 | C10 | N4 | 0.3° | 0.1° |
| C12 | C13 | C10 | N3 | 179.7° | 180.0° |
| C13 | C12 | C11 | H15 | 179.2° | 180.0° |
| C11 | C12 | C13 | C10 | 0.6° | 0.1° |
| C12 | C11 | N4 | H15 | 180.0° | 179.9° |
| C12 | C11 | N4 | C10 | 0.7° | 0.0° |
| C12 | C11 | N4 | H14 | 179.4° | 179.9° |
| N2 | C9 | N3 | H13 | 180.0° | 179.5° |
| N2 | C9 | N3 | C10 | 0.2° | 0.5° |
| C13 | C10 | N4 | C11 | 0.2° | 0.0° |
| C13 | C10 | N3 | C9 | 0.4° | 0.5° |
| C13 | C10 | N4 | N3 | 180.0° | 179.9° |
| C10 | C13 | C12 | H16 | 179.4° | 180.0° |
| C13 | C10 | N4 | H14 | 179.8° | 180.0° |
| C11 | N4 | C10 | H14 | 180.0° | 179.9° |
| C11 | N4 | C10 | N3 | 179.8° | 180.0° |
| N4 | C11 | C12 | H16 | 179.2° | 180.0° |
| C9 | N3 | C10 | N4 | 179.6° | 179.5° |
| C10 | N4 | C11 | H15 | 179.3° | 179.9° |
| C10 | N3 | C9 | H13 | 179.9° | 180.0° |
| N3 | C10 | N4 | H14 | 0.2° | 0.1° |
| H15 | C11 | C12 | H16 | 0.8° | 0.1° |
| H15 | C11 | N4 | H14 | 0.6° | 0.0° |
| H3 | C2 | C3 | H4 | 71.8° | 60.2° |
| H3 | C2 | N1 | H1 | 162.4° | 120.0° |
| H2 | C2 | C3 | H4 | 46.8° | 179.8° |
| H2 | C2 | N1 | H1 | 43.8° | 120.1° |
| H4 | C3 | C4 | H5 | 70.1° | 176.5° |
| H4 | C3 | C4 | H6 | 170.6° | 63.8° |
| H5 | C4 | C5 | H8 | 62.7° | 70.1° |
| H5 | C4 | C5 | H7 | 56.1° | 170.4° |
| H6 | C4 | C5 | H8 | 177.9° | 49.6° |
| H6 | C4 | C5 | H7 | 63.3° | 69.9° |
| H8 | C5 | C6 | H10 | 61.2° | 70.1° |
| H8 | C5 | C6 | H9 | 179.6° | 49.7° |
| H7 | C5 | C6 | H10 | 57.6° | 170.4° |
| H7 | C5 | C6 | H9 | 61.6° | 69.8° |
| H10 | C6 | C7 | H11 | 58.0° | 63.4° |
| H10 | C6 | C7 | H12 | 62.2° | 176.3° |
| H9 | C6 | C7 | H11 | 61.2° | 56.4° |
| H9 | C6 | C7 | H12 | 178.5° | 63.9° |
