TSW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C11 | sing | 1.35Å | 1.45Å | |
| N1 | C12 | sing | 1.39Å | 1.45Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.51Å | 1.52Å | |
| N2 | C12 | doub | 1.30Å | 1.42Å | Aromatic |
| N2 | C13 | sing | 1.32Å | 1.57Å | Aromatic |
| N3 | C9 | doub | 1.31Å | 1.36Å | |
| N3 | C15 | sing | 1.35Å | 1.32Å | |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| N5 | C18 | doub | 1.32Å | 1.34Å | Aromatic |
| N5 | C17 | sing | 1.32Å | 1.31Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | S | sing | 1.76Å | 1.82Å | |
| C9 | N | sing | 1.36Å | 1.37Å | |
| C10 | C11 | sing | 1.51Å | 1.53Å | |
| C10 | S | sing | 1.81Å | 1.81Å | |
| O1 | C11 | doub | 1.21Å | 1.19Å | |
| C12 | S1 | sing | 1.71Å | 1.54Å | Aromatic |
| S1 | C14 | sing | 1.76Å | 1.51Å | Aromatic |
| C14 | C13 | doub | 1.33Å | 1.44Å | Aromatic |
| C15 | C18 | sing | 1.41Å | 1.38Å | Aromatic |
| C15 | N4 | doub | 1.33Å | 1.34Å | Aromatic |
| C18 | C | sing | 1.47Å | 1.35Å | |
| C17 | C16 | doub | 1.39Å | 1.36Å | Aromatic |
| C16 | N4 | sing | 1.32Å | 1.31Å | Aromatic |
| C | O | doub | 1.22Å | 1.19Å | |
| C | N | sing | 1.35Å | 1.33Å | |
| N | C1 | sing | 1.47Å | 1.46Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C5 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | N1 | C12 | 120.5° | 120.0° |
| N1 | C11 | C10 | 119.9° | 120.0° |
| N1 | C11 | O1 | 120.4° | 120.0° |
| C11 | N1 | H1 | 119.8° | 120.1° |
| N1 | C12 | N2 | 126.8° | 124.9° |
| N1 | C12 | S1 | 125.3° | 124.9° |
| C12 | N1 | H1 | 119.8° | 119.9° |
| C1 | C2 | C3 | 105.9° | 109.5° |
| C2 | C1 | N | 111.1° | 109.5° |
| C1 | C2 | H2 | 110.3° | 109.4° |
| C1 | C2 | H3 | 110.4° | 109.5° |
| C2 | C1 | H16 | 109.1° | 109.5° |
| C2 | C1 | H17 | 109.0° | 109.5° |
| C2 | C3 | C4 | 119.6° | 120.0° |
| C2 | C3 | C8 | 120.1° | 120.0° |
| C3 | C2 | H2 | 110.4° | 109.5° |
| C3 | C2 | H3 | 110.4° | 109.5° |
| C12 | N2 | C13 | 108.2° | 116.9° |
| N2 | C12 | S1 | 107.9° | 110.1° |
| N2 | C13 | C14 | 108.5° | 114.5° |
| N2 | C13 | H13 | 125.8° | 122.7° |
| C9 | N3 | C15 | 120.4° | 121.7° |
| N3 | C9 | S | 118.9° | 118.4° |
| N3 | C9 | N | 119.9° | 123.1° |
| N3 | C15 | C18 | 119.7° | 119.2° |
| N3 | C15 | N4 | 118.5° | 121.5° |
| C3 | C4 | C5 | 119.7° | 120.0° |
| C4 | C3 | C8 | 120.3° | 120.0° |
| C3 | C4 | H4 | 120.2° | 120.0° |
| C4 | C5 | C6 | 120.1° | 120.0° |
| C5 | C4 | H4 | 120.2° | 120.0° |
| C4 | C5 | H18 | 119.9° | 120.0° |
| C18 | N5 | C17 | 117.1° | 119.6° |
| N5 | C18 | C15 | 120.4° | 120.2° |
| N5 | C18 | C | 119.6° | 121.8° |
| N5 | C17 | C16 | 122.3° | 120.5° |
| N5 | C17 | H14 | 118.9° | 119.7° |
| C7 | C6 | C5 | 120.1° | 120.0° |
| C6 | C7 | C8 | 119.9° | 120.0° |
| C7 | C6 | H5 | 120.0° | 120.0° |
| C6 | C7 | H6 | 120.1° | 120.0° |
| C5 | C6 | H5 | 120.0° | 120.0° |
| C6 | C5 | H18 | 119.9° | 120.0° |
| C7 | C8 | C3 | 119.9° | 120.0° |
| C8 | C7 | H6 | 120.0° | 120.0° |
| C7 | C8 | H7 | 120.1° | 120.0° |
| C3 | C8 | H7 | 120.0° | 120.0° |
| S | C9 | N | 121.2° | 118.5° |
| C9 | S | C10 | 110.6° | 100.0° |
| C9 | N | C | 119.8° | 120.5° |
| C9 | N | C1 | 121.0° | 119.8° |
| C11 | C10 | S | 111.0° | 109.5° |
| C10 | C11 | O1 | 119.6° | 120.0° |
| C11 | C10 | H8 | 109.1° | 109.5° |
| C11 | C10 | H9 | 109.1° | 109.4° |
| S | C10 | H8 | 109.1° | 109.5° |
| S | C10 | H9 | 109.1° | 109.5° |
| C12 | S1 | C14 | 107.6° | 90.3° |
| S1 | C14 | C13 | 107.8° | 108.1° |
| S1 | C14 | H11 | 126.1° | 126.0° |
| C13 | C14 | H11 | 126.1° | 125.9° |
| C14 | C13 | H13 | 125.7° | 122.7° |
| C18 | C15 | N4 | 121.7° | 119.3° |
| C15 | C18 | C | 120.0° | 118.1° |
| C15 | N4 | C16 | 116.6° | 119.6° |
| C18 | C | O | 119.1° | 121.2° |
| C18 | C | N | 120.2° | 117.5° |
| C17 | C16 | N4 | 121.8° | 120.7° |
| C16 | C17 | H14 | 118.8° | 119.8° |
| C17 | C16 | H15 | 119.1° | 119.6° |
| N4 | C16 | H15 | 119.1° | 119.6° |
| O | C | N | 120.8° | 121.3° |
| C | N | C1 | 119.3° | 119.8° |
| N | C1 | H16 | 109.1° | 109.5° |
| N | C1 | H17 | 109.1° | 109.4° |
| H2 | C2 | H3 | 109.5° | 109.4° |
| H8 | C10 | H9 | 109.5° | 109.5° |
| H16 | C1 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | N1 | C12 | H1 | 180.0° | 179.8° |
| C11 | N1 | C12 | N2 | 72.6° | 180.0° |
| N1 | C11 | C10 | O1 | 179.6° | 180.0° |
| N1 | C11 | C10 | S | 58.7° | 180.0° |
| C11 | N1 | C12 | S1 | 107.1° | 0.0° |
| N1 | C11 | C10 | H8 | 179.0° | 60.0° |
| N1 | C11 | C10 | H9 | 61.5° | 60.0° |
| N1 | C12 | N2 | S1 | 179.7° | 180.0° |
| N1 | C12 | N2 | C13 | 179.7° | 180.0° |
| C12 | N1 | C11 | C10 | 179.4° | 180.0° |
| C12 | N1 | C11 | O1 | 0.2° | 0.0° |
| N1 | C12 | S1 | C14 | 179.8° | 180.0° |
| C1 | C2 | C3 | H2 | 119.4° | 120.0° |
| C1 | C2 | C3 | H3 | 119.4° | 120.0° |
| C1 | C2 | C3 | C4 | 81.6° | 90.0° |
| C1 | C2 | C3 | C8 | 97.2° | 90.0° |
| C2 | C1 | N | C9 | 99.6° | 90.0° |
| C2 | C1 | N | C | 81.0° | 90.0° |
| C2 | C1 | N | H16 | 120.3° | 120.0° |
| C2 | C1 | N | H17 | 120.2° | 120.0° |
| C1 | C2 | H2 | H3 | 121.6° | 120.0° |
| C2 | C1 | H16 | H17 | 119.2° | 120.0° |
| C2 | C3 | C4 | C8 | 178.8° | 180.0° |
| C2 | C3 | C4 | C5 | 179.4° | 180.0° |
| C2 | C3 | C8 | C7 | 179.5° | 180.0° |
| C3 | C2 | C1 | N | 179.4° | 180.0° |
| C3 | C2 | H2 | H3 | 121.7° | 120.0° |
| C2 | C3 | C4 | H4 | 0.6° | 0.2° |
| C2 | C3 | C8 | H7 | 0.5° | 0.0° |
| C3 | C2 | C1 | H16 | 60.3° | 60.0° |
| C3 | C2 | C1 | H17 | 59.2° | 60.0° |
| N2 | C12 | S1 | C14 | 0.1° | 0.0° |
| C12 | N2 | C13 | C14 | 0.1° | 0.0° |
| N2 | C12 | N1 | H1 | 107.4° | 0.3° |
| C12 | N2 | C13 | H13 | 179.9° | 180.0° |
| C13 | N2 | C12 | S1 | 0.1° | 0.0° |
| N2 | C13 | C14 | S1 | 0.2° | 0.0° |
| N2 | C13 | C14 | H13 | 180.0° | 180.0° |
| N2 | C13 | C14 | H11 | 179.8° | 179.9° |
| N3 | C9 | S | N | 179.9° | 180.0° |
| N3 | C9 | S | C10 | 16.2° | 0.0° |
| C9 | N3 | C15 | C18 | 0.1° | 0.0° |
| C9 | N3 | C15 | N4 | 179.9° | 179.9° |
| N3 | C9 | N | C | 0.1° | 0.0° |
| N3 | C9 | N | C1 | 179.6° | 180.0° |
| N3 | C15 | C18 | N5 | 180.0° | 180.0° |
| C15 | N3 | C9 | S | 179.9° | 180.0° |
| C15 | N3 | C9 | N | 0.0° | 0.0° |
| N3 | C15 | C18 | N4 | 180.0° | 180.0° |
| N3 | C15 | C18 | C | 0.1° | 0.0° |
| N3 | C15 | N4 | C16 | 179.9° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C4 | C3 | C8 | C7 | 0.7° | 0.0° |
| C4 | C3 | C2 | H2 | 159.0° | 30.0° |
| C4 | C3 | C2 | H3 | 37.8° | 150.0° |
| C4 | C3 | C8 | H7 | 179.3° | 180.0° |
| C3 | C4 | C5 | H18 | 179.7° | 180.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.0° |
| C4 | C5 | C6 | H18 | 180.0° | 180.0° |
| C5 | C4 | C3 | C8 | 0.6° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| N5 | C18 | C15 | C | 179.9° | 180.0° |
| N5 | C18 | C15 | N4 | 0.0° | 0.0° |
| C18 | N5 | C17 | C16 | 0.1° | 0.0° |
| N5 | C18 | C | O | 0.1° | 0.0° |
| N5 | C18 | C | N | 179.9° | 180.0° |
| C18 | N5 | C17 | H14 | 179.9° | 180.0° |
| C17 | N5 | C18 | C15 | 0.0° | 0.0° |
| C17 | N5 | C18 | C | 180.0° | 180.0° |
| N5 | C17 | C16 | H14 | 180.0° | 179.9° |
| N5 | C17 | C16 | N4 | 0.2° | 0.1° |
| N5 | C17 | C16 | H15 | 179.8° | 180.0° |
| C7 | C6 | C5 | H5 | 180.0° | 179.9° |
| C6 | C7 | C8 | H6 | 180.0° | 180.0° |
| C6 | C7 | C8 | C3 | 0.4° | 0.0° |
| C6 | C7 | C8 | H7 | 179.6° | 180.0° |
| C7 | C6 | C5 | H18 | 179.9° | 180.0° |
| C5 | C6 | C7 | C8 | 0.1° | 0.0° |
| C6 | C5 | C4 | H4 | 179.7° | 179.8° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C7 | C8 | C3 | H7 | 180.0° | 180.0° |
| C8 | C7 | C6 | H5 | 180.0° | 179.9° |
| C8 | C3 | C2 | H2 | 22.2° | 150.0° |
| C8 | C3 | C2 | H3 | 143.4° | 30.0° |
| C8 | C3 | C4 | H4 | 179.4° | 179.8° |
| C3 | C8 | C7 | H6 | 179.7° | 180.0° |
| C9 | S | C10 | C11 | 121.0° | 180.0° |
| S | C9 | N | C | 179.8° | 180.0° |
| S | C9 | N | C1 | 0.4° | 0.0° |
| C9 | S | C10 | H8 | 118.8° | 60.0° |
| C9 | S | C10 | H9 | 0.7° | 60.0° |
| N | C9 | S | C10 | 163.8° | 180.0° |
| C9 | N | C | C18 | 0.1° | 0.0° |
| C9 | N | C | O | 180.0° | 180.0° |
| C9 | N | C | C1 | 179.4° | 180.0° |
| C9 | N | C1 | H16 | 20.7° | 30.1° |
| C9 | N | C1 | H17 | 140.2° | 150.0° |
| C11 | C10 | S | H8 | 120.2° | 120.0° |
| C11 | C10 | S | H9 | 120.3° | 120.0° |
| C10 | C11 | N1 | H1 | 0.6° | 0.3° |
| C11 | C10 | H8 | H9 | 119.3° | 119.9° |
| S | C10 | C11 | O1 | 121.7° | 0.0° |
| S | C10 | H8 | H9 | 119.3° | 120.0° |
| O1 | C11 | N1 | H1 | 179.8° | 179.7° |
| O1 | C11 | C10 | H8 | 1.4° | 120.0° |
| O1 | C11 | C10 | H9 | 118.1° | 120.0° |
| C12 | S1 | C14 | C13 | 0.2° | 0.0° |
| S1 | C12 | N1 | H1 | 73.0° | 179.7° |
| C12 | S1 | C14 | H11 | 179.8° | 179.9° |
| S1 | C14 | C13 | H11 | 180.0° | 179.9° |
| S1 | C14 | C13 | H13 | 179.9° | 180.0° |
| C18 | C15 | N4 | C16 | 0.0° | 0.1° |
| C15 | C18 | C | O | 179.9° | 179.9° |
| C15 | C18 | C | N | 0.0° | 0.1° |
| N4 | C15 | C18 | C | 179.9° | 180.0° |
| C15 | N4 | C16 | C17 | 0.1° | 0.1° |
| C15 | N4 | C16 | H15 | 179.8° | 180.0° |
| C18 | C | O | N | 179.8° | 180.0° |
| C18 | C | N | C1 | 179.6° | 179.9° |
| C17 | C16 | N4 | H15 | 180.0° | 180.0° |
| N4 | C16 | C17 | H14 | 179.8° | 180.0° |
| O | C | N | C1 | 0.6° | 0.0° |
| C | N | C1 | H16 | 158.8° | 150.0° |
| C | N | C1 | H17 | 39.3° | 30.0° |
| N | C1 | C2 | H2 | 61.1° | 60.0° |
| N | C1 | C2 | H3 | 60.0° | 59.9° |
| N | C1 | H16 | H17 | 119.3° | 119.9° |
| H2 | C2 | C1 | H16 | 59.1° | 60.0° |
| H2 | C2 | C1 | H17 | 178.6° | 180.0° |
| H3 | C2 | C1 | H16 | 179.8° | 180.0° |
| H3 | C2 | C1 | H17 | 60.3° | 60.0° |
| H4 | C4 | C5 | H18 | 0.3° | 0.2° |
| H5 | C6 | C7 | H6 | 0.0° | 0.1° |
| H5 | C6 | C5 | H18 | 0.0° | 0.1° |
| H6 | C7 | C8 | H7 | 0.3° | 0.0° |
| H11 | C14 | C13 | H13 | 0.2° | 0.1° |
| H14 | C17 | C16 | H15 | 0.2° | 0.0° |
