5LR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | S | sing | 1.78Å | 1.65Å | |
| C4 | C3 | sing | 1.47Å | 1.49Å | |
| C4 | C5 | doub | 1.35Å | 1.48Å | |
| C7 | N2 | doub | 1.30Å | 1.36Å | |
| C7 | C5 | sing | 1.45Å | 1.49Å | |
| C7 | N | sing | 1.38Å | 1.36Å | |
| C8 | N | sing | 1.46Å | 1.45Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C11 | N1 | sing | 1.47Å | 1.49Å | |
| C12 | C13 | doub | 1.38Å | 1.48Å | Aromatic |
| C12 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C18 | C13 | sing | 1.51Å | 1.50Å | |
| C19 | N1 | sing | 1.47Å | 1.48Å | |
| O1 | S | doub | 1.42Å | 1.44Å | |
| S | O | doub | 1.42Å | 1.43Å | |
| S | N2 | sing | 1.67Å | 1.61Å | |
| C3 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C20 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C | sing | 1.38Å | 1.39Å | Aromatic |
| C | CL | sing | 1.74Å | 1.79Å | |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C10 | N1 | sing | 1.47Å | 1.48Å | |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C18 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å | |
| C1 | H13 | sing | 1.08Å | 1.08Å | |
| C20 | H14 | sing | 1.08Å | 1.08Å | |
| C21 | H15 | sing | 1.08Å | 1.08Å | |
| C6 | H17 | sing | 1.09Å | 1.10Å | |
| C6 | H18 | sing | 1.09Å | 1.10Å | |
| C6 | H19 | sing | 1.09Å | 1.10Å | |
| N | H20 | sing | 0.97Å | 1.00Å | |
| C9 | H22 | sing | 1.09Å | 1.10Å | |
| C9 | H23 | sing | 1.09Å | 1.10Å | |
| C10 | H24 | sing | 1.09Å | 1.10Å | |
| C10 | H25 | sing | 1.09Å | 1.10Å | |
| C14 | H27 | sing | 1.08Å | 1.08Å | |
| C16 | H28 | sing | 1.08Å | 1.08Å | |
| C17 | H29 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S | C4 | C3 | 122.4° | 128.8° |
| S | C4 | C5 | 108.3° | 102.3° |
| C4 | S | O1 | 111.5° | 107.6° |
| C4 | S | O | 112.4° | 107.6° |
| C4 | S | N2 | 101.8° | 99.5° |
| C3 | C4 | C5 | 129.3° | 128.9° |
| C4 | C3 | C2 | 120.3° | 120.1° |
| C4 | C3 | C20 | 119.6° | 120.2° |
| C4 | C5 | C7 | 105.3° | 114.7° |
| C4 | C5 | C6 | 124.8° | 122.7° |
| N2 | C7 | C5 | 117.7° | 118.4° |
| N2 | C7 | N | 122.5° | 120.8° |
| C7 | N2 | S | 107.0° | 105.2° |
| C5 | C7 | N | 119.8° | 120.8° |
| C7 | C5 | C6 | 129.9° | 122.7° |
| C7 | N | C8 | 123.3° | 120.0° |
| C7 | N | H20 | 118.3° | 120.0° |
| N | C8 | C9 | 112.6° | 109.5° |
| N | C8 | H1 | 108.7° | 109.5° |
| N | C8 | H2 | 108.7° | 109.5° |
| C8 | N | H20 | 118.3° | 120.0° |
| C8 | C9 | C10 | 115.9° | 109.5° |
| C9 | C8 | H1 | 108.7° | 109.5° |
| C9 | C8 | H2 | 108.7° | 109.5° |
| C8 | C9 | H22 | 107.8° | 109.5° |
| C8 | C9 | H23 | 107.8° | 109.4° |
| C12 | C11 | N1 | 115.4° | 110.5° |
| C11 | C12 | C13 | 120.9° | 121.9° |
| C11 | C12 | C17 | 121.1° | 118.4° |
| C12 | C11 | H3 | 108.0° | 109.3° |
| C12 | C11 | H4 | 108.0° | 109.3° |
| C11 | N1 | C19 | 114.4° | 110.3° |
| C11 | N1 | C10 | 109.6° | 111.0° |
| N1 | C11 | H3 | 108.0° | 109.2° |
| N1 | C11 | H4 | 108.0° | 109.3° |
| C13 | C12 | C17 | 118.0° | 119.7° |
| C12 | C13 | C18 | 118.7° | 121.7° |
| C12 | C13 | C14 | 119.2° | 119.9° |
| C12 | C17 | C16 | 121.1° | 120.4° |
| C12 | C17 | H29 | 119.4° | 119.8° |
| C14 | C15 | C16 | 121.1° | 119.8° |
| C15 | C14 | C13 | 120.4° | 120.3° |
| C14 | C15 | H5 | 119.5° | 120.1° |
| C15 | C14 | H27 | 119.8° | 119.8° |
| C15 | C16 | C17 | 120.1° | 119.9° |
| C16 | C15 | H5 | 119.4° | 120.1° |
| C15 | C16 | H28 | 119.9° | 120.1° |
| C19 | C18 | C13 | 107.0° | 109.9° |
| C18 | C19 | N1 | 112.6° | 108.5° |
| C19 | C18 | H6 | 110.1° | 109.4° |
| C19 | C18 | H7 | 110.1° | 109.4° |
| C18 | C19 | H8 | 108.7° | 109.6° |
| C18 | C19 | H9 | 108.7° | 109.6° |
| C18 | C13 | C14 | 122.1° | 118.5° |
| C13 | C18 | H6 | 110.1° | 109.4° |
| C13 | C18 | H7 | 110.1° | 109.4° |
| C19 | N1 | C10 | 108.8° | 111.0° |
| N1 | C19 | H8 | 108.7° | 109.6° |
| N1 | C19 | H9 | 108.7° | 109.6° |
| O1 | S | O | 112.0° | 124.2° |
| O1 | S | N2 | 109.4° | 107.6° |
| O | S | N2 | 109.1° | 107.6° |
| C2 | C3 | C20 | 120.0° | 119.7° |
| C3 | C2 | C1 | 119.8° | 119.8° |
| C3 | C2 | H12 | 120.1° | 120.1° |
| C3 | C20 | C21 | 120.2° | 119.9° |
| C3 | C20 | H14 | 119.9° | 120.0° |
| C2 | C1 | C | 120.3° | 120.2° |
| C1 | C2 | H12 | 120.1° | 120.1° |
| C2 | C1 | H13 | 119.9° | 119.9° |
| C1 | C | C21 | 120.2° | 120.3° |
| C1 | C | CL | 118.6° | 119.8° |
| C | C1 | H13 | 119.9° | 119.9° |
| C20 | C21 | C | 119.5° | 120.2° |
| C21 | C20 | H14 | 119.9° | 120.1° |
| C20 | C21 | H15 | 120.2° | 119.9° |
| C21 | C | CL | 121.2° | 119.9° |
| C | C21 | H15 | 120.2° | 119.9° |
| C5 | C6 | H17 | 109.5° | 109.5° |
| C5 | C6 | H18 | 109.5° | 109.4° |
| C5 | C6 | H19 | 109.5° | 109.5° |
| C9 | C10 | N1 | 112.9° | 109.5° |
| C10 | C9 | H22 | 107.8° | 109.4° |
| C10 | C9 | H23 | 107.8° | 109.5° |
| C9 | C10 | H24 | 108.6° | 109.5° |
| C9 | C10 | H25 | 108.6° | 109.5° |
| N1 | C10 | H24 | 108.6° | 109.4° |
| N1 | C10 | H25 | 108.6° | 109.4° |
| C13 | C14 | H27 | 119.8° | 119.9° |
| C17 | C16 | H28 | 120.0° | 120.1° |
| C16 | C17 | H29 | 119.5° | 119.8° |
| H1 | C8 | H2 | 109.5° | 109.4° |
| H3 | C11 | H4 | 109.5° | 109.2° |
| H6 | C18 | H7 | 109.5° | 109.3° |
| H8 | C19 | H9 | 109.5° | 109.9° |
| H17 | C6 | H18 | 109.5° | 109.5° |
| H17 | C6 | H19 | 109.5° | 109.5° |
| H18 | C6 | H19 | 109.5° | 109.5° |
| H22 | C9 | H23 | 109.5° | 109.5° |
| H24 | C10 | H25 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S | C4 | C3 | C5 | 178.3° | 179.7° |
| C4 | S | N2 | C7 | 0.1° | 0.0° |
| S | C4 | C5 | C7 | 0.3° | 0.4° |
| C4 | S | O1 | O | 127.0° | 126.8° |
| C4 | S | O1 | N2 | 111.9° | 106.4° |
| C4 | S | O | N2 | 112.1° | 106.4° |
| S | C4 | C3 | C2 | 50.6° | 133.0° |
| S | C4 | C3 | C20 | 132.8° | 47.2° |
| S | C4 | C5 | C6 | 179.7° | 180.0° |
| C3 | C4 | C5 | C7 | 178.8° | 179.8° |
| C3 | C4 | S | O1 | 64.5° | 68.0° |
| C3 | C4 | S | O | 62.3° | 68.0° |
| C3 | C4 | S | N2 | 178.9° | 180.0° |
| C4 | C3 | C2 | C20 | 176.6° | 179.8° |
| C4 | C3 | C2 | C1 | 178.4° | 180.0° |
| C4 | C3 | C20 | C21 | 178.4° | 180.0° |
| C3 | C4 | C5 | C6 | 1.2° | 0.3° |
| C4 | C3 | C2 | H12 | 1.6° | 0.0° |
| C4 | C3 | C20 | H14 | 1.6° | 0.0° |
| C4 | C5 | C7 | N2 | 0.3° | 0.5° |
| C4 | C5 | C7 | C6 | 180.0° | 179.5° |
| C4 | C5 | C7 | N | 179.6° | 179.7° |
| C5 | C4 | S | O1 | 116.9° | 112.3° |
| C5 | C4 | S | O | 116.3° | 111.8° |
| C5 | C4 | S | N2 | 0.3° | 0.3° |
| C5 | C4 | C3 | C2 | 127.7° | 46.7° |
| C5 | C4 | C3 | C20 | 48.9° | 133.0° |
| C4 | C5 | C6 | H17 | 180.0° | 92.2° |
| C4 | C5 | C6 | H18 | 60.0° | 147.8° |
| C4 | C5 | C6 | H19 | 60.0° | 27.8° |
| N2 | C7 | C5 | N | 179.9° | 179.8° |
| N2 | C7 | N | C8 | 0.5° | 0.0° |
| C7 | N2 | S | O1 | 118.2° | 112.0° |
| C7 | N2 | S | O | 118.9° | 112.0° |
| N2 | C7 | C5 | C6 | 179.7° | 179.9° |
| N2 | C7 | N | H20 | 179.5° | 180.0° |
| C5 | C7 | N | C8 | 179.4° | 179.7° |
| C5 | C7 | N2 | S | 0.1° | 0.3° |
| C7 | C5 | C6 | H17 | 0.0° | 88.3° |
| C7 | C5 | C6 | H18 | 120.0° | 31.7° |
| C7 | C5 | C6 | H19 | 120.0° | 151.7° |
| C5 | C7 | N | H20 | 0.6° | 0.2° |
| C7 | N | C8 | H20 | 180.0° | 180.0° |
| C7 | N | C8 | C9 | 109.4° | 180.0° |
| N | C7 | N2 | S | 179.8° | 180.0° |
| N | C7 | C5 | C6 | 0.4° | 0.2° |
| C7 | N | C8 | H1 | 130.1° | 60.0° |
| C7 | N | C8 | H2 | 11.0° | 60.1° |
| N | C8 | C9 | H1 | 120.4° | 120.1° |
| N | C8 | C9 | H2 | 120.4° | 120.0° |
| N | C8 | C9 | C10 | 35.1° | 180.0° |
| N | C8 | H1 | H2 | 118.6° | 120.0° |
| N | C8 | C9 | H22 | 85.8° | 60.0° |
| N | C8 | C9 | H23 | 156.0° | 60.0° |
| C8 | C9 | C10 | H22 | 120.9° | 120.0° |
| C8 | C9 | C10 | H23 | 120.9° | 120.0° |
| C8 | C9 | C10 | N1 | 99.8° | 180.0° |
| C9 | C8 | H1 | H2 | 118.6° | 120.0° |
| C9 | C8 | N | H20 | 70.6° | 0.0° |
| C8 | C9 | H22 | H23 | 117.1° | 120.0° |
| C8 | C9 | C10 | H24 | 20.6° | 60.0° |
| C8 | C9 | C10 | H25 | 139.7° | 60.0° |
| C12 | C11 | N1 | H3 | 120.9° | 120.2° |
| C12 | C11 | N1 | H4 | 120.9° | 120.4° |
| C11 | C12 | C13 | C17 | 179.9° | 179.9° |
| C11 | C12 | C13 | C18 | 0.3° | 0.4° |
| C12 | C11 | N1 | C19 | 17.6° | 52.5° |
| C12 | C11 | N1 | C10 | 140.1° | 176.0° |
| C11 | C12 | C13 | C14 | 180.0° | 179.7° |
| C11 | C12 | C17 | C16 | 179.8° | 179.8° |
| C12 | C11 | H3 | H4 | 117.3° | 119.6° |
| C11 | C12 | C17 | H29 | 0.2° | 0.2° |
| N1 | C11 | C12 | C13 | 10.2° | 17.5° |
| N1 | C11 | C12 | C17 | 170.0° | 162.6° |
| C11 | N1 | C19 | C18 | 56.3° | 71.3° |
| C11 | N1 | C19 | C10 | 122.9° | 123.4° |
| C11 | N1 | C10 | C9 | 158.1° | 66.1° |
| N1 | C11 | H3 | H4 | 117.3° | 119.5° |
| C11 | N1 | C19 | H8 | 64.1° | 48.4° |
| C11 | N1 | C19 | H9 | 176.8° | 169.1° |
| C11 | N1 | C10 | H24 | 81.4° | 173.9° |
| C11 | N1 | C10 | H25 | 37.6° | 54.0° |
| C12 | C13 | C14 | C15 | 0.3° | 0.1° |
| C12 | C13 | C18 | C19 | 34.5° | 16.9° |
| C12 | C13 | C18 | C14 | 179.7° | 179.9° |
| C13 | C12 | C17 | C16 | 0.1° | 0.1° |
| C13 | C12 | C11 | H3 | 110.7° | 137.7° |
| C13 | C12 | C11 | H4 | 131.0° | 102.8° |
| C12 | C13 | C18 | H6 | 85.2° | 103.3° |
| C12 | C13 | C18 | H7 | 154.1° | 137.0° |
| C12 | C13 | C14 | H27 | 179.7° | 179.9° |
| C13 | C12 | C17 | H29 | 179.9° | 179.9° |
| C12 | C17 | C16 | C15 | 0.1° | 0.0° |
| C17 | C12 | C13 | C18 | 179.8° | 179.7° |
| C17 | C12 | C13 | C14 | 0.1° | 0.2° |
| C12 | C17 | C16 | H29 | 180.0° | 180.0° |
| C17 | C12 | C11 | H3 | 69.1° | 42.5° |
| C17 | C12 | C11 | H4 | 49.1° | 77.0° |
| C12 | C17 | C16 | H28 | 179.9° | 180.0° |
| C14 | C15 | C16 | H5 | 180.0° | 180.0° |
| C15 | C14 | C13 | C18 | 180.0° | 179.8° |
| C15 | C14 | C13 | H27 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.1° |
| C14 | C15 | C16 | H28 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.3° | 0.0° |
| C15 | C16 | C17 | H28 | 180.0° | 180.0° |
| C16 | C15 | C14 | H27 | 179.8° | 180.0° |
| C15 | C16 | C17 | H29 | 179.9° | 179.9° |
| C19 | C18 | C13 | H6 | 119.6° | 120.1° |
| C19 | C18 | C13 | H7 | 119.6° | 120.2° |
| C18 | C19 | N1 | H8 | 120.5° | 119.7° |
| C18 | C19 | N1 | H9 | 120.5° | 119.6° |
| C18 | C19 | N1 | C10 | 179.2° | 165.3° |
| C19 | C18 | C13 | C14 | 145.3° | 163.2° |
| C19 | C18 | H6 | H7 | 121.2° | 119.8° |
| C18 | C19 | H8 | H9 | 118.6° | 120.5° |
| C13 | C18 | C19 | N1 | 63.3° | 50.4° |
| C13 | C18 | H6 | H7 | 121.1° | 119.7° |
| C13 | C18 | C19 | H8 | 57.1° | 69.3° |
| C13 | C18 | C19 | H9 | 176.2° | 170.1° |
| C18 | C13 | C14 | H27 | 0.0° | 0.2° |
| C19 | N1 | C10 | C9 | 76.2° | 170.9° |
| C19 | N1 | C11 | H3 | 138.5° | 172.7° |
| C19 | N1 | C11 | H4 | 103.2° | 67.8° |
| N1 | C19 | C18 | H6 | 56.3° | 69.7° |
| N1 | C19 | C18 | H7 | 177.1° | 170.6° |
| N1 | C19 | H8 | H9 | 118.6° | 120.5° |
| C19 | N1 | C10 | H24 | 44.3° | 50.9° |
| C19 | N1 | C10 | H25 | 163.3° | 69.0° |
| O1 | S | O | N2 | 121.3° | 126.9° |
| C3 | C2 | C1 | H12 | 180.0° | 180.0° |
| C3 | C2 | C1 | C | 0.9° | 0.0° |
| C2 | C3 | C20 | C21 | 1.8° | 0.3° |
| C3 | C2 | C1 | H13 | 179.0° | 179.9° |
| C2 | C3 | C20 | H14 | 178.2° | 179.7° |
| C20 | C3 | C2 | C1 | 1.8° | 0.2° |
| C3 | C20 | C21 | H14 | 180.0° | 180.0° |
| C3 | C20 | C21 | C | 0.9° | 0.0° |
| C20 | C3 | C2 | H12 | 178.2° | 179.7° |
| C3 | C20 | C21 | H15 | 179.1° | 180.0° |
| C2 | C1 | C | H13 | 180.0° | 180.0° |
| C2 | C1 | C | C21 | 0.0° | 0.3° |
| C2 | C1 | C | CL | 179.8° | 179.9° |
| C1 | C | C21 | C20 | 0.0° | 0.2° |
| C1 | C | C21 | CL | 179.7° | 179.8° |
| C | C1 | C2 | H12 | 179.1° | 180.0° |
| C1 | C | C21 | H15 | 180.0° | 179.7° |
| C20 | C21 | C | H15 | 180.0° | 179.9° |
| C20 | C21 | C | CL | 179.8° | 180.0° |
| C21 | C | C1 | H13 | 179.9° | 179.7° |
| C | C21 | C20 | H14 | 179.1° | 179.9° |
| CL | C | C1 | H13 | 0.2° | 0.1° |
| CL | C | C21 | H15 | 0.2° | 0.1° |
| C5 | C6 | H17 | H18 | 120.0° | 120.0° |
| C5 | C6 | H17 | H19 | 120.0° | 120.0° |
| C5 | C6 | H18 | H19 | 120.0° | 120.0° |
| C9 | C10 | N1 | H24 | 120.5° | 120.0° |
| C9 | C10 | N1 | H25 | 120.5° | 120.1° |
| C10 | C9 | C8 | H1 | 155.5° | 60.0° |
| C10 | C9 | C8 | H2 | 85.4° | 60.0° |
| C10 | C9 | H22 | H23 | 117.1° | 120.0° |
| C9 | C10 | H24 | H25 | 118.5° | 120.1° |
| C10 | N1 | C11 | H3 | 99.0° | 63.8° |
| C10 | N1 | C11 | H4 | 19.3° | 55.6° |
| C10 | N1 | C19 | H8 | 58.7° | 75.0° |
| C10 | N1 | C19 | H9 | 60.3° | 45.7° |
| N1 | C10 | C9 | H22 | 139.2° | 60.1° |
| N1 | C10 | C9 | H23 | 21.1° | 60.0° |
| N1 | C10 | H24 | H25 | 118.4° | 119.9° |
| C13 | C14 | C15 | H5 | 179.7° | 180.0° |
| C14 | C13 | C18 | H6 | 95.1° | 76.6° |
| C14 | C13 | C18 | H7 | 25.7° | 43.0° |
| C17 | C16 | C15 | H5 | 180.0° | 179.9° |
| H1 | C8 | N | H20 | 49.9° | 120.0° |
| H1 | C8 | C9 | H22 | 34.6° | 179.9° |
| H1 | C8 | C9 | H23 | 83.5° | 60.0° |
| H2 | C8 | N | H20 | 169.0° | 120.0° |
| H2 | C8 | C9 | H22 | 153.7° | 60.0° |
| H2 | C8 | C9 | H23 | 35.6° | 180.0° |
| H5 | C15 | C14 | H27 | 0.2° | 0.0° |
| H5 | C15 | C16 | H28 | 0.0° | 0.0° |
| H6 | C18 | C19 | H8 | 176.7° | 170.6° |
| H6 | C18 | C19 | H9 | 64.2° | 49.9° |
| H7 | C18 | C19 | H8 | 62.5° | 50.9° |
| H7 | C18 | C19 | H9 | 56.6° | 69.8° |
| H12 | C2 | C1 | H13 | 1.0° | 0.0° |
| H14 | C20 | C21 | H15 | 0.9° | 0.0° |
| H17 | C6 | H18 | H19 | 120.0° | 120.0° |
| H22 | C9 | C10 | H24 | 100.3° | 180.0° |
| H22 | C9 | C10 | H25 | 18.8° | 60.0° |
| H23 | C9 | C10 | H24 | 141.6° | 59.9° |
| H23 | C9 | C10 | H25 | 99.4° | 180.0° |
| H28 | C16 | C17 | H29 | 0.1° | 0.0° |
