DT2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | S1 | doub | 1.42Å | 1.40Å | |
| S1 | O3 | doub | 1.42Å | 1.38Å | |
| S1 | N6 | sing | 1.66Å | 1.54Å | |
| S1 | C16 | sing | 1.76Å | 1.77Å | |
| 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 | 1.39Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C14 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C13 | C18 | sing | 1.39Å | 1.41Å | Aromatic |
| C13 | N5 | sing | 1.40Å | 1.35Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| N5 | C9 | sing | 1.38Å | 1.37Å | |
| N5 | H5 | sing | 0.97Å | 1.02Å | |
| C9 | N2 | sing | 1.37Å | 1.34Å | Aromatic |
| C9 | C8 | doub | 1.37Å | 1.41Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.33Å | Aromatic |
| N2 | C10 | sing | 1.37Å | 1.31Å | Aromatic |
| N3 | C11 | doub | 1.31Å | 1.35Å | Aromatic |
| C11 | N4 | sing | 1.33Å | 1.37Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C10 | N4 | doub | 1.33Å | 1.33Å | Aromatic |
| C10 | N1 | sing | 1.34Å | 1.35Å | Aromatic |
| N1 | C7 | doub | 1.32Å | 1.35Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | N7 | sing | 1.38Å | 1.37Å | |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| N7 | C1 | sing | 1.47Å | 1.46Å | |
| N7 | H7 | sing | 0.97Å | 1.02Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | C6 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.12Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | H2C1 | sing | 1.09Å | 1.11Å | |
| C2 | H2C2 | sing | 1.09Å | 1.12Å | |
| 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 | 1.11Å | |
| 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 | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | S1 | O3 | 111.1° | 125.3° |
| O2 | S1 | N6 | 111.3° | 105.8° |
| O2 | S1 | C16 | 107.1° | 105.8° |
| O3 | S1 | N6 | 111.8° | 105.8° |
| O3 | S1 | C16 | 107.6° | 105.8° |
| N6 | S1 | C16 | 107.7° | 107.4° |
| S1 | N6 | H6N1 | 111.3° | 119.9° |
| S1 | N6 | H6N2 | 111.8° | 120.0° |
| S1 | C16 | C15 | 119.5° | 119.9° |
| S1 | C16 | C17 | 120.3° | 119.9° |
| H6N1 | N6 | H6N2 | 111.1° | 120.1° |
| C15 | C16 | C17 | 120.2° | 120.2° |
| C16 | C15 | C14 | 120.3° | 120.1° |
| C16 | C15 | H15 | 119.9° | 120.0° |
| C16 | C17 | C18 | 119.9° | 120.1° |
| C16 | C17 | H17 | 120.1° | 120.0° |
| C14 | C15 | H15 | 119.9° | 120.0° |
| C15 | C14 | C13 | 120.0° | 119.9° |
| C15 | C14 | H14 | 120.0° | 120.0° |
| C13 | C14 | H14 | 120.0° | 120.1° |
| C14 | C13 | C18 | 120.0° | 119.8° |
| C14 | C13 | N5 | 119.4° | 120.1° |
| C18 | C13 | N5 | 120.5° | 120.1° |
| C13 | C18 | C17 | 119.7° | 119.9° |
| C13 | C18 | H18 | 120.2° | 120.0° |
| C13 | N5 | C9 | 121.9° | 120.0° |
| C13 | N5 | H5 | 119.1° | 120.0° |
| C17 | C18 | H18 | 120.1° | 120.0° |
| C18 | C17 | H17 | 120.1° | 120.0° |
| C9 | N5 | H5 | 119.0° | 120.0° |
| N5 | C9 | N2 | 119.5° | 120.5° |
| N5 | C9 | C8 | 121.6° | 120.5° |
| N2 | C9 | C8 | 118.9° | 118.9° |
| C9 | N2 | N3 | 128.8° | 133.3° |
| C9 | N2 | C10 | 121.7° | 120.3° |
| C9 | C8 | C7 | 118.2° | 119.1° |
| C9 | C8 | H8 | 120.9° | 120.4° |
| N3 | N2 | C10 | 109.4° | 106.4° |
| N2 | N3 | C11 | 107.1° | 107.0° |
| N2 | C10 | N4 | 109.1° | 107.2° |
| N2 | C10 | N1 | 121.9° | 120.4° |
| N3 | C11 | N4 | 107.5° | 109.6° |
| N3 | C11 | H11 | 126.3° | 125.1° |
| N4 | C11 | H11 | 126.2° | 125.2° |
| C11 | N4 | C10 | 106.8° | 109.7° |
| N4 | C10 | N1 | 128.9° | 132.4° |
| C10 | N1 | C7 | 120.0° | 121.0° |
| N1 | C7 | C8 | 119.2° | 120.3° |
| N1 | C7 | N7 | 119.1° | 119.9° |
| C8 | C7 | N7 | 121.6° | 119.9° |
| C7 | C8 | H8 | 120.9° | 120.5° |
| C7 | N7 | C1 | 122.5° | 120.0° |
| C7 | N7 | H7 | 118.8° | 120.0° |
| C1 | N7 | H7 | 118.8° | 119.9° |
| N7 | C1 | C2 | 105.0° | 109.5° |
| N7 | C1 | C6 | 104.8° | 109.5° |
| N7 | C1 | H1 | 112.4° | 109.5° |
| C2 | C1 | C6 | 109.4° | 109.4° |
| C2 | C1 | H1 | 112.4° | 109.5° |
| C1 | C2 | C3 | 109.5° | 109.5° |
| C1 | C2 | H2C1 | 112.2° | 109.4° |
| C1 | C2 | H2C2 | 112.2° | 109.5° |
| C6 | C1 | H1 | 112.4° | 109.5° |
| C1 | C6 | C5 | 109.6° | 109.5° |
| C1 | C6 | H6C1 | 112.2° | 109.5° |
| C1 | C6 | H6C2 | 112.2° | 109.4° |
| C3 | C2 | H2C1 | 112.2° | 109.5° |
| C3 | C2 | H2C2 | 112.2° | 109.5° |
| C2 | C3 | C4 | 109.5° | 109.5° |
| C2 | C3 | H3C1 | 112.2° | 109.4° |
| C2 | C3 | H3C2 | 112.2° | 109.5° |
| H2C1 | C2 | H2C2 | 98.3° | 109.5° |
| C4 | C3 | H3C1 | 112.2° | 109.5° |
| C4 | C3 | H3C2 | 112.2° | 109.5° |
| C3 | C4 | C5 | 109.5° | 109.5° |
| C3 | C4 | H4C1 | 112.2° | 109.5° |
| C3 | C4 | H4C2 | 112.2° | 109.5° |
| H3C1 | C3 | H3C2 | 98.2° | 109.5° |
| C5 | C4 | H4C1 | 112.2° | 109.4° |
| C5 | C4 | H4C2 | 112.2° | 109.4° |
| C4 | C5 | C6 | 109.5° | 109.4° |
| C4 | C5 | H5C1 | 112.2° | 109.5° |
| C4 | C5 | H5C2 | 112.2° | 109.5° |
| H4C1 | C4 | H4C2 | 98.2° | 109.5° |
| C6 | C5 | H5C1 | 112.2° | 109.5° |
| C6 | C5 | H5C2 | 112.2° | 109.4° |
| C5 | C6 | H6C1 | 112.2° | 109.5° |
| C5 | C6 | H6C2 | 112.2° | 109.5° |
| H5C1 | C5 | H5C2 | 98.2° | 109.5° |
| H6C1 | C6 | H6C2 | 98.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | S1 | O3 | N6 | 125.0° | 123.1° |
| O2 | S1 | O3 | C16 | 116.9° | 123.1° |
| O2 | S1 | N6 | C16 | 117.2° | 112.7° |
| O2 | S1 | N6 | H6N1 | 180.0° | 112.7° |
| O2 | S1 | N6 | H6N2 | 55.1° | 67.7° |
| O2 | S1 | C16 | C15 | 2.3° | 22.6° |
| O2 | S1 | C16 | C17 | 177.5° | 157.1° |
| O3 | S1 | N6 | C16 | 118.0° | 112.6° |
| O3 | S1 | N6 | H6N1 | 55.1° | 112.6° |
| O3 | S1 | N6 | H6N2 | 180.0° | 67.1° |
| O3 | S1 | C16 | C15 | 117.2° | 157.4° |
| O3 | S1 | C16 | C17 | 63.0° | 22.3° |
| S1 | N6 | H6N1 | H6N2 | 125.3° | 179.7° |
| N6 | S1 | C16 | C15 | 122.1° | 90.0° |
| N6 | S1 | C16 | C17 | 57.6° | 90.3° |
| C16 | S1 | N6 | H6N1 | 62.8° | 0.0° |
| C16 | S1 | N6 | H6N2 | 62.0° | 179.7° |
| S1 | C16 | C15 | C17 | 179.7° | 179.7° |
| S1 | C16 | C15 | C14 | 179.7° | 180.0° |
| S1 | C16 | C15 | H15 | 0.3° | 0.0° |
| S1 | C16 | C17 | C18 | 179.7° | 179.8° |
| S1 | C16 | C17 | H17 | 0.3° | 0.3° |
| C16 | C15 | C14 | H15 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.4° | 0.1° |
| C16 | C15 | C14 | H14 | 179.6° | 179.9° |
| C15 | C16 | C17 | C18 | 0.6° | 0.5° |
| C15 | C16 | C17 | H17 | 179.4° | 180.0° |
| C17 | C16 | C15 | C14 | 0.0° | 0.3° |
| C17 | C16 | C15 | H15 | 180.0° | 179.7° |
| C16 | C17 | C18 | C13 | 1.5° | 0.5° |
| C16 | C17 | C18 | H17 | 180.0° | 179.5° |
| C16 | C17 | C18 | H18 | 178.5° | 179.7° |
| C15 | C14 | C13 | H14 | 180.0° | 179.9° |
| C15 | C14 | C13 | C18 | 1.3° | 0.1° |
| C15 | C14 | C13 | N5 | 178.6° | 180.0° |
| H15 | C15 | C14 | C13 | 179.7° | 179.9° |
| H15 | C15 | C14 | H14 | 0.4° | 0.1° |
| C14 | C13 | C18 | N5 | 177.3° | 179.9° |
| C14 | C13 | C18 | C17 | 1.8° | 0.2° |
| C14 | C13 | C18 | H18 | 178.2° | 180.0° |
| C14 | C13 | N5 | C9 | 148.1° | 7.1° |
| C14 | C13 | N5 | H5 | 31.8° | 173.0° |
| H14 | C14 | C13 | C18 | 178.7° | 180.0° |
| H14 | C14 | C13 | N5 | 1.4° | 0.2° |
| C13 | C18 | C17 | H18 | 180.0° | 179.8° |
| C13 | C18 | C17 | H17 | 178.5° | 180.0° |
| C18 | C13 | N5 | C9 | 34.5° | 173.0° |
| C18 | C13 | N5 | H5 | 145.5° | 6.9° |
| N5 | C13 | C18 | C17 | 179.2° | 179.7° |
| N5 | C13 | C18 | H18 | 0.8° | 0.1° |
| C13 | N5 | C9 | H5 | 180.0° | 179.9° |
| C13 | N5 | C9 | N2 | 158.8° | 58.2° |
| C13 | N5 | C9 | C8 | 22.8° | 122.0° |
| H18 | C18 | C17 | H17 | 1.5° | 0.2° |
| N5 | C9 | N2 | C8 | 178.4° | 179.8° |
| N5 | C9 | N2 | N3 | 0.1° | 0.6° |
| N5 | C9 | N2 | C10 | 178.0° | 179.7° |
| N5 | C9 | C8 | C7 | 180.0° | 180.0° |
| N5 | C9 | C8 | H8 | 0.1° | 0.0° |
| H5 | N5 | C9 | N2 | 21.2° | 121.7° |
| H5 | N5 | C9 | C8 | 157.2° | 58.1° |
| C9 | N2 | N3 | C10 | 178.3° | 179.2° |
| C9 | N2 | N3 | C11 | 179.6° | 179.6° |
| C9 | N2 | C10 | N4 | 179.1° | 179.7° |
| C9 | N2 | C10 | N1 | 3.1° | 0.5° |
| N2 | C9 | C8 | C7 | 1.6° | 0.2° |
| N2 | C9 | C8 | H8 | 178.3° | 179.8° |
| C8 | C9 | N2 | N3 | 178.5° | 179.6° |
| C8 | C9 | N2 | C10 | 0.4° | 0.5° |
| C9 | C8 | C7 | N1 | 1.0° | 0.0° |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C9 | C8 | C7 | N7 | 177.7° | 180.0° |
| N2 | N3 | C11 | N4 | 0.9° | 0.2° |
| N2 | N3 | C11 | H11 | 179.1° | 179.8° |
| N3 | N2 | C10 | N4 | 2.5° | 0.4° |
| N3 | N2 | C10 | N1 | 178.4° | 179.8° |
| C10 | N2 | N3 | C11 | 2.1° | 0.3° |
| N2 | C10 | N4 | C11 | 1.8° | 0.3° |
| N2 | C10 | N4 | N1 | 175.6° | 179.8° |
| N2 | C10 | N1 | C7 | 3.8° | 0.3° |
| N3 | C11 | N4 | H11 | 180.0° | 180.0° |
| N3 | C11 | N4 | C10 | 0.5° | 0.0° |
| C11 | N4 | C10 | N1 | 177.4° | 180.0° |
| H11 | C11 | N4 | C10 | 179.5° | 180.0° |
| N4 | C10 | N1 | C7 | 178.8° | 180.0° |
| C10 | N1 | C7 | C8 | 1.6° | 0.0° |
| C10 | N1 | C7 | N7 | 175.2° | 180.0° |
| N1 | C7 | C8 | N7 | 176.7° | 180.0° |
| N1 | C7 | C8 | H8 | 179.0° | 180.0° |
| N1 | C7 | N7 | C1 | 156.4° | 0.0° |
| N1 | C7 | N7 | H7 | 23.6° | 180.0° |
| C8 | C7 | N7 | C1 | 26.9° | 180.0° |
| C8 | C7 | N7 | H7 | 153.1° | 0.0° |
| N7 | C7 | C8 | H8 | 2.3° | 0.0° |
| C7 | N7 | C1 | H7 | 180.0° | 180.0° |
| C7 | N7 | C1 | C2 | 86.1° | 155.0° |
| C7 | N7 | C1 | C6 | 158.7° | 85.0° |
| C7 | N7 | C1 | H1 | 36.4° | 35.0° |
| N7 | C1 | C2 | C6 | 112.0° | 120.0° |
| N7 | C1 | C2 | H1 | 122.5° | 120.0° |
| N7 | C1 | C6 | H1 | 122.3° | 120.0° |
| N7 | C1 | C2 | C3 | 172.1° | 180.0° |
| N7 | C1 | C2 | H2C1 | 62.6° | 60.0° |
| N7 | C1 | C2 | H2C2 | 46.9° | 60.0° |
| N7 | C1 | C6 | C5 | 172.2° | 180.0° |
| N7 | C1 | C6 | H6C1 | 47.0° | 60.0° |
| N7 | C1 | C6 | H6C2 | 62.5° | 60.0° |
| H7 | N7 | C1 | C2 | 93.9° | 25.0° |
| H7 | N7 | C1 | C6 | 21.3° | 95.0° |
| H7 | N7 | C1 | H1 | 143.6° | 145.0° |
| C2 | C1 | C6 | H1 | 125.5° | 120.0° |
| C1 | C2 | C3 | H2C1 | 125.2° | 120.0° |
| C1 | C2 | C3 | H2C2 | 125.2° | 120.0° |
| C1 | C2 | H2C1 | H2C2 | 118.1° | 120.0° |
| C1 | C2 | C3 | C4 | 60.1° | 60.0° |
| C1 | C2 | C3 | H3C1 | 65.2° | 60.0° |
| C1 | C2 | C3 | H3C2 | 174.7° | 180.0° |
| C2 | C1 | C6 | C5 | 60.0° | 60.0° |
| C2 | C1 | C6 | H6C1 | 65.2° | 60.0° |
| C2 | C1 | C6 | H6C2 | 174.7° | 180.0° |
| C6 | C1 | C2 | C3 | 60.1° | 60.0° |
| C6 | C1 | C2 | H2C1 | 174.6° | 180.0° |
| C6 | C1 | C2 | H2C2 | 65.1° | 60.0° |
| C1 | C6 | C5 | C4 | 59.9° | 60.0° |
| C1 | C6 | C5 | H6C1 | 125.3° | 120.0° |
| C1 | C6 | C5 | H6C2 | 125.3° | 119.9° |
| C1 | C6 | C5 | H5C1 | 174.8° | 60.0° |
| C1 | C6 | C5 | H5C2 | 65.4° | 180.0° |
| C1 | C6 | H6C1 | H6C2 | 118.1° | 120.0° |
| H1 | C1 | C2 | C3 | 65.4° | 60.0° |
| H1 | C1 | C2 | H2C1 | 59.9° | 60.0° |
| H1 | C1 | C2 | H2C2 | 169.4° | 180.0° |
| H1 | C1 | C6 | C5 | 65.4° | 60.0° |
| H1 | C1 | C6 | H6C1 | 169.3° | 180.0° |
| H1 | C1 | C6 | H6C2 | 59.8° | 60.0° |
| C3 | C2 | H2C1 | H2C2 | 118.1° | 120.0° |
| C2 | C3 | C4 | H3C1 | 125.3° | 119.9° |
| C2 | C3 | C4 | H3C2 | 125.3° | 120.1° |
| C2 | C3 | H3C1 | H3C2 | 118.1° | 120.0° |
| C2 | C3 | C4 | C5 | 59.8° | 60.0° |
| C2 | C3 | C4 | H4C1 | 174.9° | 179.9° |
| C2 | C3 | C4 | H4C2 | 65.5° | 60.0° |
| H2C1 | C2 | C3 | C4 | 174.7° | 180.0° |
| H2C1 | C2 | C3 | H3C1 | 60.1° | 60.0° |
| H2C1 | C2 | C3 | H3C2 | 49.4° | 60.0° |
| H2C2 | C2 | C3 | C4 | 65.1° | 60.0° |
| H2C2 | C2 | C3 | H3C1 | 169.6° | 180.0° |
| H2C2 | C2 | C3 | H3C2 | 60.1° | 60.0° |
| C4 | C3 | H3C1 | H3C2 | 118.1° | 120.0° |
| C3 | C4 | C5 | H4C1 | 125.3° | 120.0° |
| C3 | C4 | C5 | H4C2 | 125.3° | 120.0° |
| C3 | C4 | H4C1 | H4C2 | 118.1° | 120.0° |
| C3 | C4 | C5 | C6 | 59.7° | 60.0° |
| C3 | C4 | C5 | H5C1 | 175.0° | 60.0° |
| C3 | C4 | C5 | H5C2 | 65.6° | 180.0° |
| H3C1 | C3 | C4 | C5 | 65.5° | 60.0° |
| H3C1 | C3 | C4 | H4C1 | 59.8° | 60.0° |
| H3C1 | C3 | C4 | H4C2 | 169.3° | 179.9° |
| H3C2 | C3 | C4 | C5 | 174.9° | 180.0° |
| H3C2 | C3 | C4 | H4C1 | 49.6° | 60.0° |
| H3C2 | C3 | C4 | H4C2 | 59.8° | 60.1° |
| C5 | C4 | H4C1 | H4C2 | 118.1° | 119.9° |
| C4 | C5 | C6 | H5C1 | 125.3° | 120.0° |
| C4 | C5 | C6 | H5C2 | 125.3° | 120.0° |
| C4 | C5 | H5C1 | H5C2 | 118.1° | 120.1° |
| C4 | C5 | C6 | H6C1 | 65.4° | 60.0° |
| C4 | C5 | C6 | H6C2 | 174.8° | 179.9° |
| H4C1 | C4 | C5 | C6 | 175.0° | 180.0° |
| H4C1 | C4 | C5 | H5C1 | 49.7° | 60.1° |
| H4C1 | C4 | C5 | H5C2 | 59.7° | 60.0° |
| H4C2 | C4 | C5 | C6 | 65.5° | 60.0° |
| H4C2 | C4 | C5 | H5C1 | 59.7° | 180.0° |
| H4C2 | C4 | C5 | H5C2 | 169.2° | 60.0° |
| C6 | C5 | H5C1 | H5C2 | 118.1° | 120.0° |
| C5 | C6 | H6C1 | H6C2 | 118.1° | 120.0° |
| H5C1 | C5 | C6 | H6C1 | 59.9° | 180.0° |
| H5C1 | C5 | C6 | H6C2 | 49.6° | 59.9° |
| H5C2 | C5 | C6 | H6C1 | 169.3° | 60.0° |
| H5C2 | C5 | C6 | H6C2 | 59.9° | 60.1° |
