DT1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | S1 | doub | 1.42Å | 1.47Å | |
| S1 | O2 | doub | 1.42Å | 1.46Å | |
| S1 | N6 | sing | 1.66Å | 1.60Å | |
| S1 | C16 | sing | 1.76Å | 1.72Å | |
| N6 | H6N1 | sing | 0.97Å | 1.02Å | |
| N6 | H6N2 | sing | 0.97Å | 1.02Å | |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C14 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C13 | N5 | sing | 1.40Å | 1.37Å | |
| N5 | C9 | sing | 1.38Å | 1.38Å | |
| N5 | H5 | sing | 0.97Å | 1.02Å | |
| C9 | N2 | sing | 1.37Å | 1.36Å | Aromatic |
| C9 | C8 | doub | 1.37Å | 1.40Å | Aromatic |
| N2 | C10 | sing | 1.37Å | 1.34Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.32Å | Aromatic |
| C10 | N1 | sing | 1.34Å | 1.34Å | Aromatic |
| C10 | N4 | doub | 1.33Å | 1.35Å | Aromatic |
| N1 | C7 | doub | 1.32Å | 1.38Å | Aromatic |
| N4 | C11 | sing | 1.33Å | 1.36Å | Aromatic |
| C11 | N3 | doub | 1.31Å | 1.35Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C8 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C7 | O1 | sing | 1.36Å | 1.36Å | |
| C20 | O1 | sing | 1.43Å | 1.43Å | |
| C20 | C1 | sing | 1.53Å | 1.54Å | |
| C20 | H201 | sing | 1.09Å | 1.11Å | |
| C20 | H202 | sing | 1.09Å | 1.11Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | C6 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.11Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | H2C1 | sing | 1.09Å | 1.12Å | |
| C2 | H2C2 | sing | 1.09Å | 1.11Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | H3C1 | sing | 1.09Å | 1.11Å | |
| C3 | H3C2 | sing | 1.09Å | 1.11Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | H4C1 | sing | 1.09Å | 1.11Å | |
| C4 | H4C2 | sing | 1.09Å | 1.12Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | H5C1 | sing | 1.09Å | 1.12Å | |
| C5 | H5C2 | sing | 1.09Å | 1.11Å | |
| C6 | H6C1 | sing | 1.09Å | 1.12Å | |
| C6 | H6C2 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | S1 | O2 | 107.0° | 125.4° |
| O3 | S1 | N6 | 108.9° | 105.7° |
| O3 | S1 | C16 | 110.6° | 105.8° |
| O2 | S1 | N6 | 114.1° | 105.7° |
| O2 | S1 | C16 | 105.2° | 105.8° |
| N6 | S1 | C16 | 110.9° | 107.4° |
| S1 | N6 | H6N1 | 108.9° | 120.0° |
| S1 | N6 | H6N2 | 114.1° | 120.0° |
| S1 | C16 | C15 | 119.7° | 119.9° |
| S1 | C16 | C17 | 116.7° | 120.0° |
| H6N1 | N6 | H6N2 | 107.0° | 120.0° |
| C15 | C16 | C17 | 123.6° | 120.1° |
| C16 | C15 | C14 | 119.5° | 120.1° |
| C16 | C15 | H15 | 120.2° | 120.0° |
| C16 | C17 | C18 | 116.2° | 120.1° |
| C16 | C17 | H17 | 121.9° | 119.9° |
| C14 | C15 | H15 | 120.2° | 120.0° |
| C15 | C14 | C13 | 118.5° | 120.0° |
| C15 | C14 | H14 | 120.8° | 120.1° |
| C18 | C17 | H17 | 121.9° | 119.9° |
| C17 | C18 | C13 | 121.8° | 119.9° |
| C17 | C18 | H18 | 119.1° | 120.1° |
| C13 | C18 | H18 | 119.1° | 120.0° |
| C18 | C13 | C14 | 120.3° | 119.8° |
| C18 | C13 | N5 | 121.1° | 120.1° |
| C13 | C14 | H14 | 120.8° | 120.0° |
| C14 | C13 | N5 | 118.5° | 120.1° |
| C13 | N5 | C9 | 125.5° | 120.0° |
| C13 | N5 | H5 | 117.3° | 120.1° |
| C9 | N5 | H5 | 117.2° | 120.0° |
| N5 | C9 | N2 | 120.9° | 120.6° |
| N5 | C9 | C8 | 122.0° | 120.5° |
| N2 | C9 | C8 | 117.1° | 118.9° |
| C9 | N2 | C10 | 123.4° | 120.3° |
| C9 | N2 | N3 | 128.4° | 133.2° |
| C9 | C8 | C7 | 118.3° | 119.1° |
| C9 | C8 | H8 | 120.9° | 120.4° |
| C10 | N2 | N3 | 108.2° | 106.4° |
| N2 | C10 | N1 | 121.4° | 120.4° |
| N2 | C10 | N4 | 109.9° | 107.2° |
| N2 | N3 | C11 | 107.3° | 107.0° |
| N1 | C10 | N4 | 128.7° | 132.5° |
| C10 | N1 | C7 | 117.8° | 121.0° |
| C10 | N4 | C11 | 104.7° | 109.7° |
| N1 | C7 | C8 | 121.9° | 120.3° |
| N1 | C7 | O1 | 118.8° | 119.9° |
| N4 | C11 | N3 | 109.9° | 109.6° |
| N4 | C11 | H11 | 125.0° | 125.2° |
| N3 | C11 | H11 | 125.1° | 125.2° |
| C7 | C8 | H8 | 120.8° | 120.5° |
| C8 | C7 | O1 | 119.2° | 119.8° |
| C7 | O1 | C20 | 109.9° | 106.8° |
| O1 | C20 | C1 | 108.7° | 109.5° |
| O1 | C20 | H201 | 112.5° | 109.5° |
| O1 | C20 | H202 | 112.5° | 109.5° |
| C1 | C20 | H201 | 112.5° | 109.5° |
| C1 | C20 | H202 | 112.5° | 109.4° |
| C20 | C1 | C2 | 114.5° | 109.5° |
| C20 | C1 | C6 | 109.8° | 109.5° |
| C20 | C1 | H1 | 107.5° | 109.5° |
| H201 | C20 | H202 | 97.9° | 109.5° |
| C2 | C1 | C6 | 109.9° | 109.5° |
| C2 | C1 | H1 | 107.5° | 109.4° |
| C1 | C2 | C3 | 109.4° | 109.5° |
| C1 | C2 | H2C1 | 112.3° | 109.4° |
| C1 | C2 | H2C2 | 112.2° | 109.4° |
| C6 | C1 | H1 | 107.5° | 109.5° |
| C1 | C6 | C5 | 109.2° | 109.5° |
| C1 | C6 | H6C1 | 112.3° | 109.4° |
| C1 | C6 | H6C2 | 112.3° | 109.4° |
| C3 | C2 | H2C1 | 112.3° | 109.5° |
| C3 | C2 | H2C2 | 112.2° | 109.5° |
| C2 | C3 | C4 | 110.0° | 109.5° |
| C2 | C3 | H3C1 | 112.0° | 109.5° |
| C2 | C3 | H3C2 | 112.0° | 109.5° |
| H2C1 | C2 | H2C2 | 98.2° | 109.5° |
| C4 | C3 | H3C1 | 112.0° | 109.5° |
| C4 | C3 | H3C2 | 112.0° | 109.5° |
| C3 | C4 | C5 | 109.8° | 109.5° |
| C3 | C4 | H4C1 | 112.1° | 109.4° |
| C3 | C4 | H4C2 | 112.1° | 109.5° |
| H3C1 | C3 | H3C2 | 98.4° | 109.4° |
| C5 | C4 | H4C1 | 112.1° | 109.5° |
| C5 | C4 | H4C2 | 112.1° | 109.5° |
| C4 | C5 | C6 | 108.8° | 109.4° |
| C4 | C5 | H5C1 | 112.4° | 109.5° |
| C4 | C5 | H5C2 | 112.4° | 109.5° |
| H4C1 | C4 | H4C2 | 98.3° | 109.5° |
| C6 | C5 | H5C1 | 112.5° | 109.5° |
| C6 | C5 | H5C2 | 112.4° | 109.4° |
| C5 | C6 | H6C1 | 112.3° | 109.5° |
| C5 | C6 | H6C2 | 112.3° | 109.5° |
| H5C1 | C5 | H5C2 | 98.0° | 109.5° |
| H6C1 | C6 | H6C2 | 98.1° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | S1 | O2 | N6 | 120.6° | 123.1° |
| O3 | S1 | O2 | C16 | 117.7° | 123.2° |
| O3 | S1 | N6 | C16 | 122.0° | 112.6° |
| O3 | S1 | N6 | H6N1 | 180.0° | 7.4° |
| O3 | S1 | N6 | H6N2 | 60.5° | 172.3° |
| O3 | S1 | C16 | C15 | 110.1° | 22.6° |
| O3 | S1 | C16 | C17 | 71.4° | 157.1° |
| O2 | S1 | N6 | C16 | 118.6° | 112.6° |
| O2 | S1 | N6 | H6N1 | 60.5° | 127.4° |
| O2 | S1 | N6 | H6N2 | 180.0° | 52.9° |
| O2 | S1 | C16 | C15 | 5.1° | 157.4° |
| O2 | S1 | C16 | C17 | 173.3° | 22.3° |
| S1 | N6 | H6N1 | H6N2 | 123.8° | 179.7° |
| N6 | S1 | C16 | C15 | 128.9° | 90.0° |
| N6 | S1 | C16 | C17 | 49.5° | 90.3° |
| C16 | S1 | N6 | H6N1 | 58.0° | 120.0° |
| C16 | S1 | N6 | H6N2 | 61.4° | 59.7° |
| S1 | C16 | C15 | C17 | 178.3° | 179.7° |
| S1 | C16 | C15 | C14 | 179.8° | 180.0° |
| S1 | C16 | C15 | H15 | 0.2° | 0.0° |
| S1 | C16 | C17 | C18 | 179.5° | 179.8° |
| S1 | C16 | C17 | H17 | 0.5° | 0.2° |
| C16 | C15 | C14 | H15 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 2.1° | 0.5° |
| C15 | C16 | C17 | H17 | 177.9° | 179.9° |
| C16 | C15 | C14 | C13 | 0.9° | 0.0° |
| C16 | C15 | C14 | H14 | 179.0° | 179.9° |
| C17 | C16 | C15 | C14 | 1.8° | 0.3° |
| C17 | C16 | C15 | H15 | 178.2° | 179.7° |
| C16 | C17 | C18 | H17 | 180.0° | 179.5° |
| C16 | C17 | C18 | C13 | 1.6° | 0.5° |
| C16 | C17 | C18 | H18 | 178.4° | 179.7° |
| C15 | C14 | C13 | C18 | 0.5° | 0.0° |
| C15 | C14 | C13 | H14 | 180.0° | 179.9° |
| C15 | C14 | C13 | N5 | 179.5° | 180.0° |
| H15 | C15 | C14 | C13 | 179.1° | 180.0° |
| H15 | C15 | C14 | H14 | 1.0° | 0.1° |
| C17 | C18 | C13 | H18 | 180.0° | 179.8° |
| C17 | C18 | C13 | C14 | 0.8° | 0.2° |
| C17 | C18 | C13 | N5 | 179.9° | 179.7° |
| H17 | C17 | C18 | C13 | 178.4° | 180.0° |
| H17 | C17 | C18 | H18 | 1.6° | 0.2° |
| C18 | C13 | C14 | N5 | 179.1° | 179.9° |
| C18 | C13 | C14 | H14 | 179.5° | 180.0° |
| C18 | C13 | N5 | C9 | 27.6° | 173.0° |
| C18 | C13 | N5 | H5 | 152.5° | 7.0° |
| H18 | C18 | C13 | C14 | 179.2° | 180.0° |
| H18 | C18 | C13 | N5 | 0.1° | 0.0° |
| C14 | C13 | N5 | C9 | 153.4° | 7.1° |
| C14 | C13 | N5 | H5 | 26.6° | 172.9° |
| H14 | C14 | C13 | N5 | 0.5° | 0.1° |
| C13 | N5 | C9 | H5 | 180.0° | 180.0° |
| C13 | N5 | C9 | N2 | 157.8° | 58.3° |
| C13 | N5 | C9 | C8 | 26.2° | 122.0° |
| N5 | C9 | N2 | C8 | 176.2° | 179.7° |
| N5 | C9 | N2 | C10 | 179.6° | 179.7° |
| N5 | C9 | N2 | N3 | 2.3° | 0.8° |
| N5 | C9 | C8 | C7 | 179.9° | 180.0° |
| N5 | C9 | C8 | H8 | 0.1° | 0.1° |
| H5 | N5 | C9 | N2 | 22.2° | 121.7° |
| H5 | N5 | C9 | C8 | 153.7° | 58.0° |
| C9 | N2 | C10 | N3 | 178.5° | 179.2° |
| C9 | N2 | C10 | N1 | 0.9° | 0.6° |
| C9 | N2 | C10 | N4 | 177.5° | 179.6° |
| C9 | N2 | N3 | C11 | 176.9° | 179.4° |
| N2 | C9 | C8 | C7 | 4.0° | 0.3° |
| N2 | C9 | C8 | H8 | 176.0° | 179.7° |
| C8 | C9 | N2 | C10 | 3.5° | 0.6° |
| C8 | C9 | N2 | N3 | 178.4° | 179.5° |
| C9 | C8 | C7 | N1 | 2.3° | 0.0° |
| C9 | C8 | C7 | H8 | 180.0° | 179.9° |
| C9 | C8 | C7 | O1 | 178.9° | 180.0° |
| N2 | C10 | N1 | N4 | 178.1° | 179.7° |
| N2 | C10 | N1 | C7 | 1.1° | 0.3° |
| N2 | C10 | N4 | C11 | 0.0° | 0.3° |
| C10 | N2 | N3 | C11 | 1.5° | 0.4° |
| N3 | N2 | C10 | N1 | 179.4° | 179.8° |
| N3 | N2 | C10 | N4 | 0.9° | 0.4° |
| N2 | N3 | C11 | N4 | 1.5° | 0.2° |
| N2 | N3 | C11 | H11 | 178.5° | 179.7° |
| N1 | C10 | N4 | C11 | 178.3° | 180.0° |
| C10 | N1 | C7 | C8 | 0.3° | 0.0° |
| C10 | N1 | C7 | O1 | 178.6° | 180.0° |
| N4 | C10 | N1 | C7 | 179.2° | 180.0° |
| C10 | N4 | C11 | N3 | 0.9° | 0.0° |
| C10 | N4 | C11 | H11 | 179.1° | 180.0° |
| N1 | C7 | C8 | O1 | 178.9° | 180.0° |
| N1 | C7 | C8 | H8 | 177.7° | 179.9° |
| N1 | C7 | O1 | C20 | 74.3° | 0.0° |
| N4 | C11 | N3 | H11 | 180.0° | 180.0° |
| C8 | C7 | O1 | C20 | 106.8° | 180.0° |
| H8 | C8 | C7 | O1 | 1.2° | 0.0° |
| C7 | O1 | C20 | C1 | 158.9° | 180.0° |
| C7 | O1 | C20 | H201 | 75.8° | 60.0° |
| C7 | O1 | C20 | H202 | 33.7° | 60.1° |
| O1 | C20 | C1 | H201 | 125.3° | 120.0° |
| O1 | C20 | C1 | H202 | 125.3° | 120.0° |
| O1 | C20 | H201 | H202 | 118.4° | 120.1° |
| O1 | C20 | C1 | C2 | 37.6° | 175.0° |
| O1 | C20 | C1 | C6 | 161.7° | 65.0° |
| O1 | C20 | C1 | H1 | 81.7° | 55.0° |
| C1 | C20 | H201 | H202 | 118.4° | 119.9° |
| C20 | C1 | C2 | C6 | 124.1° | 120.0° |
| C20 | C1 | C2 | H1 | 119.3° | 120.0° |
| C20 | C1 | C6 | H1 | 116.6° | 120.0° |
| C20 | C1 | C2 | C3 | 176.9° | 180.0° |
| C20 | C1 | C2 | H2C1 | 51.6° | 60.0° |
| C20 | C1 | C2 | H2C2 | 57.8° | 60.0° |
| C20 | C1 | C6 | C5 | 172.2° | 180.0° |
| C20 | C1 | C6 | H6C1 | 62.5° | 60.0° |
| C20 | C1 | C6 | H6C2 | 46.9° | 60.0° |
| H201 | C20 | C1 | C2 | 87.7° | 54.9° |
| H201 | C20 | C1 | C6 | 36.5° | 175.0° |
| H201 | C20 | C1 | H1 | 153.1° | 65.0° |
| H202 | C20 | C1 | C2 | 162.8° | 65.0° |
| H202 | C20 | C1 | C6 | 73.0° | 55.0° |
| H202 | C20 | C1 | H1 | 43.6° | 175.0° |
| C2 | C1 | C6 | H1 | 116.7° | 120.0° |
| C1 | C2 | C3 | H2C1 | 125.3° | 120.0° |
| C1 | C2 | C3 | H2C2 | 125.2° | 119.9° |
| C1 | C2 | H2C1 | H2C2 | 118.2° | 119.9° |
| C1 | C2 | C3 | C4 | 58.0° | 60.0° |
| C1 | C2 | C3 | H3C1 | 67.3° | 60.1° |
| C1 | C2 | C3 | H3C2 | 176.8° | 180.0° |
| C2 | C1 | C6 | C5 | 61.0° | 60.0° |
| C2 | C1 | C6 | H6C1 | 64.2° | 60.0° |
| C2 | C1 | C6 | H6C2 | 173.7° | 179.9° |
| C6 | C1 | C2 | C3 | 59.0° | 60.0° |
| C6 | C1 | C2 | H2C1 | 175.7° | 180.0° |
| C6 | C1 | C2 | H2C2 | 66.2° | 60.0° |
| C1 | C6 | C5 | C4 | 61.4° | 60.0° |
| C1 | C6 | C5 | H6C1 | 125.2° | 120.0° |
| C1 | C6 | C5 | H6C2 | 125.3° | 119.9° |
| C1 | C6 | C5 | H5C1 | 173.4° | 60.0° |
| C1 | C6 | C5 | H5C2 | 63.9° | 180.0° |
| C1 | C6 | H6C1 | H6C2 | 118.2° | 120.0° |
| H1 | C1 | C2 | C3 | 57.6° | 60.0° |
| H1 | C1 | C2 | H2C1 | 67.7° | 60.0° |
| H1 | C1 | C2 | H2C2 | 177.1° | 180.0° |
| H1 | C1 | C6 | C5 | 55.6° | 60.0° |
| H1 | C1 | C6 | H6C1 | 179.1° | 180.0° |
| H1 | C1 | C6 | H6C2 | 69.7° | 60.0° |
| C3 | C2 | H2C1 | H2C2 | 118.2° | 120.1° |
| C2 | C3 | C4 | H3C1 | 125.3° | 120.1° |
| C2 | C3 | C4 | H3C2 | 125.2° | 120.0° |
| C2 | C3 | H3C1 | H3C2 | 117.9° | 120.0° |
| C2 | C3 | C4 | C5 | 59.2° | 60.0° |
| C2 | C3 | C4 | H4C1 | 175.5° | 180.0° |
| C2 | C3 | C4 | H4C2 | 66.0° | 60.0° |
| H2C1 | C2 | C3 | C4 | 176.7° | 180.0° |
| H2C1 | C2 | C3 | H3C1 | 58.0° | 59.9° |
| H2C1 | C2 | C3 | H3C2 | 51.5° | 60.0° |
| H2C2 | C2 | C3 | C4 | 67.3° | 60.0° |
| H2C2 | C2 | C3 | H3C1 | 167.5° | 180.0° |
| H2C2 | C2 | C3 | H3C2 | 58.0° | 60.1° |
| C4 | C3 | H3C1 | H3C2 | 117.9° | 120.0° |
| C3 | C4 | C5 | H4C1 | 125.3° | 120.0° |
| C3 | C4 | C5 | H4C2 | 125.3° | 120.0° |
| C3 | C4 | H4C1 | H4C2 | 118.0° | 120.0° |
| C3 | C4 | C5 | C6 | 60.6° | 60.0° |
| C3 | C4 | C5 | H5C1 | 174.1° | 60.0° |
| C3 | C4 | C5 | H5C2 | 64.6° | 180.0° |
| H3C1 | C3 | C4 | C5 | 66.0° | 60.0° |
| H3C1 | C3 | C4 | H4C1 | 59.2° | 60.0° |
| H3C1 | C3 | C4 | H4C2 | 168.7° | 179.9° |
| H3C2 | C3 | C4 | C5 | 175.5° | 180.0° |
| H3C2 | C3 | C4 | H4C1 | 50.3° | 60.0° |
| H3C2 | C3 | C4 | H4C2 | 59.2° | 60.0° |
| C5 | C4 | H4C1 | H4C2 | 118.0° | 120.0° |
| C4 | C5 | C6 | H5C1 | 125.3° | 120.0° |
| C4 | C5 | C6 | H5C2 | 125.2° | 120.0° |
| C4 | C5 | H5C1 | H5C2 | 118.3° | 120.0° |
| C4 | C5 | C6 | H6C1 | 63.9° | 60.0° |
| C4 | C5 | C6 | H6C2 | 173.3° | 179.9° |
| H4C1 | C4 | C5 | C6 | 174.1° | 180.0° |
| H4C1 | C4 | C5 | H5C1 | 48.9° | 60.0° |
| H4C1 | C4 | C5 | H5C2 | 60.6° | 60.1° |
| H4C2 | C4 | C5 | C6 | 64.7° | 60.0° |
| H4C2 | C4 | C5 | H5C1 | 60.6° | 180.0° |
| H4C2 | C4 | C5 | H5C2 | 170.1° | 59.9° |
| C6 | C5 | H5C1 | H5C2 | 118.4° | 120.0° |
| C5 | C6 | H6C1 | H6C2 | 118.3° | 120.1° |
| H5C1 | C5 | C6 | H6C1 | 61.4° | 180.0° |
| H5C1 | C5 | C6 | H6C2 | 48.1° | 59.9° |
| H5C2 | C5 | C6 | H6C1 | 170.9° | 60.0° |
| H5C2 | C5 | C6 | H6C2 | 61.4° | 60.1° |
