5LQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C | sing | 1.74Å | 1.79Å | |
| C16 | C | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.47Å | 1.49Å | |
| O1 | S | doub | 1.42Å | 1.43Å | |
| C3 | C4 | doub | 1.35Å | 1.49Å | |
| C3 | S | sing | 1.78Å | 1.65Å | |
| C5 | C4 | sing | 1.51Å | 1.50Å | |
| C4 | C6 | sing | 1.45Å | 1.49Å | |
| S | O2 | doub | 1.42Å | 1.44Å | |
| S | N2 | sing | 1.67Å | 1.61Å | |
| C6 | N2 | doub | 1.30Å | 1.36Å | |
| C6 | N | sing | 1.38Å | 1.35Å | |
| N | C7 | sing | 1.46Å | 1.46Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C10 | sing | 1.47Å | 1.48Å | |
| N1 | C13 | sing | 1.47Å | 1.47Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | O | sing | 1.43Å | 1.43Å | |
| C12 | O | sing | 1.43Å | 1.43Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| C10 | H22 | sing | 1.09Å | 1.10Å | |
| C10 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C | C16 | 118.1° | 119.9° |
| CL | C | C1 | 120.7° | 119.9° |
| C | C16 | C15 | 119.3° | 120.3° |
| C16 | C | C1 | 121.2° | 120.1° |
| C | C16 | H5 | 120.3° | 119.8° |
| C16 | C15 | C14 | 119.7° | 120.2° |
| C16 | C15 | H4 | 120.2° | 119.9° |
| C15 | C16 | H5 | 120.3° | 119.9° |
| C | C1 | C2 | 119.4° | 119.8° |
| C | C1 | H2 | 120.3° | 120.0° |
| C15 | C14 | C2 | 121.3° | 119.9° |
| C15 | C14 | H3 | 119.4° | 120.1° |
| C14 | C15 | H4 | 120.2° | 119.9° |
| C1 | C2 | C14 | 119.0° | 119.7° |
| C1 | C2 | C3 | 123.7° | 120.2° |
| C2 | C1 | H2 | 120.3° | 120.1° |
| C14 | C2 | C3 | 117.2° | 120.2° |
| C2 | C14 | H3 | 119.3° | 120.0° |
| C2 | C3 | C4 | 130.5° | 128.9° |
| C2 | C3 | S | 122.3° | 128.8° |
| O1 | S | C3 | 108.5° | 107.6° |
| O1 | S | O2 | 110.1° | 124.2° |
| O1 | S | N2 | 111.4° | 107.6° |
| C4 | C3 | S | 107.2° | 102.3° |
| C3 | C4 | C5 | 126.6° | 122.6° |
| C3 | C4 | C6 | 105.8° | 114.7° |
| C3 | S | O2 | 116.1° | 107.6° |
| C3 | S | N2 | 102.7° | 99.4° |
| C5 | C4 | C6 | 127.6° | 122.7° |
| C4 | C5 | H6 | 109.5° | 109.5° |
| C4 | C5 | H7 | 109.5° | 109.5° |
| C4 | C5 | H8 | 109.5° | 109.5° |
| C4 | C6 | N2 | 118.1° | 118.4° |
| C4 | C6 | N | 120.2° | 120.8° |
| O2 | S | N2 | 108.0° | 107.6° |
| S | N2 | C6 | 106.3° | 105.2° |
| N2 | C6 | N | 121.7° | 120.8° |
| C6 | N | C7 | 121.8° | 120.0° |
| C6 | N | H1 | 119.1° | 120.0° |
| N | C7 | C8 | 111.9° | 109.5° |
| C7 | N | H1 | 119.1° | 120.0° |
| N | C7 | H9 | 108.9° | 109.5° |
| N | C7 | H10 | 108.9° | 109.5° |
| C7 | C8 | C9 | 113.1° | 109.5° |
| C8 | C7 | H9 | 108.9° | 109.4° |
| C8 | C7 | H10 | 108.8° | 109.5° |
| C7 | C8 | H11 | 108.6° | 109.4° |
| C7 | C8 | H12 | 108.5° | 109.5° |
| C8 | C9 | N1 | 108.5° | 109.4° |
| C9 | C8 | H11 | 108.5° | 109.5° |
| C9 | C8 | H12 | 108.6° | 109.5° |
| C8 | C9 | H13 | 109.7° | 109.5° |
| C8 | C9 | H14 | 109.7° | 109.5° |
| C9 | N1 | C10 | 109.8° | 111.0° |
| C9 | N1 | C13 | 109.3° | 111.0° |
| N1 | C9 | H13 | 109.7° | 109.5° |
| N1 | C9 | H14 | 109.7° | 109.5° |
| C10 | N1 | C13 | 110.8° | 110.8° |
| N1 | C10 | C11 | 111.0° | 109.3° |
| N1 | C10 | H22 | 109.1° | 109.5° |
| N1 | C10 | H23 | 109.1° | 109.5° |
| N1 | C13 | C12 | 110.8° | 109.2° |
| N1 | C13 | H16 | 109.1° | 109.5° |
| N1 | C13 | H17 | 109.2° | 109.5° |
| C10 | C11 | O | 109.4° | 109.2° |
| C10 | C11 | H20 | 109.5° | 109.5° |
| C10 | C11 | H21 | 109.5° | 109.6° |
| C11 | C10 | H22 | 109.1° | 109.5° |
| C11 | C10 | H23 | 109.1° | 109.5° |
| C13 | C12 | O | 109.6° | 109.3° |
| C12 | C13 | H16 | 109.2° | 109.5° |
| C12 | C13 | H17 | 109.2° | 109.5° |
| C13 | C12 | H18 | 109.5° | 109.5° |
| C13 | C12 | H19 | 109.5° | 109.5° |
| C11 | O | C12 | 111.6° | 113.7° |
| O | C11 | H20 | 109.5° | 109.5° |
| O | C11 | H21 | 109.5° | 109.5° |
| O | C12 | H18 | 109.4° | 109.5° |
| O | C12 | H19 | 109.4° | 109.5° |
| H6 | C5 | H7 | 109.5° | 109.5° |
| H6 | C5 | H8 | 109.5° | 109.5° |
| H7 | C5 | H8 | 109.4° | 109.4° |
| H9 | C7 | H10 | 109.5° | 109.5° |
| H11 | C8 | H12 | 109.5° | 109.5° |
| H13 | C9 | H14 | 109.4° | 109.5° |
| H16 | C13 | H17 | 109.5° | 109.6° |
| H18 | C12 | H19 | 109.4° | 109.6° |
| H20 | C11 | H21 | 109.5° | 109.6° |
| H22 | C10 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C | C16 | C1 | 179.5° | 179.7° |
| CL | C | C16 | C15 | 179.1° | 179.7° |
| CL | C | C1 | C2 | 178.8° | 179.7° |
| CL | C | C1 | H2 | 1.1° | 0.4° |
| CL | C | C16 | H5 | 0.9° | 0.3° |
| C | C16 | C15 | H5 | 180.0° | 179.9° |
| C | C16 | C15 | C14 | 0.0° | 0.0° |
| C16 | C | C1 | C2 | 0.6° | 0.0° |
| C16 | C | C1 | H2 | 179.4° | 179.9° |
| C | C16 | C15 | H4 | 180.0° | 180.0° |
| C15 | C16 | C | C1 | 0.4° | 0.0° |
| C16 | C15 | C14 | H4 | 180.0° | 180.0° |
| C16 | C15 | C14 | C2 | 0.2° | 0.0° |
| C16 | C15 | C14 | H3 | 179.8° | 180.0° |
| C | C1 | C2 | H2 | 180.0° | 179.9° |
| C | C1 | C2 | C14 | 0.5° | 0.0° |
| C | C1 | C2 | C3 | 179.6° | 180.0° |
| C1 | C | C16 | H5 | 179.6° | 180.0° |
| C15 | C14 | C2 | C1 | 0.0° | 0.0° |
| C15 | C14 | C2 | H3 | 180.0° | 179.9° |
| C15 | C14 | C2 | C3 | 179.3° | 180.0° |
| C14 | C15 | C16 | H5 | 180.0° | 179.9° |
| C1 | C2 | C14 | C3 | 179.2° | 180.0° |
| C1 | C2 | C3 | C4 | 142.9° | 46.7° |
| C1 | C2 | C3 | S | 35.9° | 133.3° |
| C1 | C2 | C14 | H3 | 180.0° | 180.0° |
| C14 | C2 | C3 | C4 | 36.2° | 133.2° |
| C14 | C2 | C3 | S | 144.9° | 46.7° |
| C14 | C2 | C1 | H2 | 179.6° | 179.9° |
| C2 | C14 | C15 | H4 | 179.8° | 180.0° |
| C2 | C3 | S | O1 | 62.2° | 68.0° |
| C2 | C3 | C4 | S | 179.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.4° | 0.1° |
| C2 | C3 | C4 | C6 | 179.7° | 180.0° |
| C2 | C3 | S | O2 | 62.2° | 68.0° |
| C2 | C3 | S | N2 | 179.8° | 180.0° |
| C3 | C2 | C1 | H2 | 0.4° | 0.1° |
| C3 | C2 | C14 | H3 | 0.8° | 0.1° |
| O1 | S | C3 | C4 | 116.9° | 112.1° |
| O1 | S | C3 | O2 | 124.5° | 136.0° |
| O1 | S | C3 | N2 | 118.0° | 112.0° |
| O1 | S | O2 | N2 | 121.8° | 126.8° |
| O1 | S | N2 | C6 | 114.7° | 112.0° |
| C3 | C4 | C5 | C6 | 179.9° | 179.9° |
| C4 | C3 | S | O2 | 118.7° | 112.0° |
| C4 | C3 | S | N2 | 1.2° | 0.1° |
| C3 | C4 | C6 | N2 | 0.1° | 0.0° |
| C3 | C4 | C6 | N | 179.0° | 179.9° |
| C3 | C4 | C5 | H6 | 180.0° | 91.8° |
| C3 | C4 | C5 | H7 | 60.0° | 148.2° |
| C3 | C4 | C5 | H8 | 60.0° | 28.3° |
| S | C3 | C4 | C5 | 179.3° | 180.0° |
| S | C3 | C4 | C6 | 0.7° | 0.1° |
| C3 | S | O2 | N2 | 114.5° | 106.4° |
| C3 | S | N2 | C6 | 1.2° | 0.0° |
| C5 | C4 | C6 | N2 | 179.8° | 180.0° |
| C5 | C4 | C6 | N | 0.9° | 0.0° |
| C4 | C5 | H6 | H7 | 120.0° | 120.0° |
| C4 | C5 | H6 | H8 | 120.0° | 120.1° |
| C4 | C5 | H7 | H8 | 120.0° | 120.0° |
| C4 | C6 | N2 | S | 0.9° | 0.0° |
| C4 | C6 | N2 | N | 178.9° | 180.0° |
| C4 | C6 | N | C7 | 176.4° | 180.0° |
| C4 | C6 | N | H1 | 3.5° | 0.3° |
| C6 | C4 | C5 | H6 | 0.1° | 88.1° |
| C6 | C4 | C5 | H7 | 120.0° | 31.9° |
| C6 | C4 | C5 | H8 | 120.1° | 151.8° |
| O2 | S | N2 | C6 | 124.3° | 112.0° |
| S | N2 | C6 | N | 179.8° | 180.0° |
| N2 | C6 | N | C7 | 2.4° | 0.1° |
| N2 | C6 | N | H1 | 177.6° | 179.7° |
| C6 | N | C7 | H1 | 180.0° | 179.7° |
| C6 | N | C7 | C8 | 63.6° | 179.7° |
| C6 | N | C7 | H9 | 176.0° | 60.3° |
| C6 | N | C7 | H10 | 56.7° | 59.7° |
| N | C7 | C8 | H9 | 120.4° | 120.0° |
| N | C7 | C8 | H10 | 120.4° | 120.1° |
| N | C7 | C8 | C9 | 102.5° | 180.0° |
| N | C7 | H9 | H10 | 118.9° | 120.1° |
| N | C7 | C8 | H11 | 137.0° | 60.0° |
| N | C7 | C8 | H12 | 18.1° | 59.9° |
| C7 | C8 | C9 | H11 | 120.5° | 119.9° |
| C7 | C8 | C9 | H12 | 120.5° | 120.0° |
| C7 | C8 | C9 | N1 | 162.8° | 180.0° |
| C8 | C7 | N | H1 | 116.4° | 0.1° |
| C8 | C7 | H9 | H10 | 118.9° | 119.9° |
| C7 | C8 | H11 | H12 | 118.3° | 119.9° |
| C7 | C8 | C9 | H13 | 77.3° | 60.0° |
| C7 | C8 | C9 | H14 | 43.0° | 60.0° |
| C8 | C9 | N1 | H13 | 119.9° | 120.0° |
| C8 | C9 | N1 | H14 | 119.9° | 120.0° |
| C8 | C9 | N1 | C10 | 87.1° | 170.0° |
| C8 | C9 | N1 | C13 | 151.1° | 66.4° |
| C9 | C8 | C7 | H9 | 17.9° | 60.0° |
| C9 | C8 | C7 | H10 | 137.2° | 60.0° |
| C9 | C8 | H11 | H12 | 118.4° | 120.1° |
| C8 | C9 | H13 | H14 | 120.5° | 120.0° |
| C9 | N1 | C10 | C13 | 120.9° | 123.7° |
| C9 | N1 | C10 | C11 | 174.3° | 177.6° |
| C9 | N1 | C13 | C12 | 174.7° | 177.6° |
| N1 | C9 | C8 | H11 | 42.3° | 60.0° |
| N1 | C9 | C8 | H12 | 76.7° | 60.0° |
| N1 | C9 | H13 | H14 | 120.4° | 120.0° |
| C9 | N1 | C13 | H16 | 65.1° | 57.7° |
| C9 | N1 | C13 | H17 | 54.5° | 62.5° |
| C9 | N1 | C10 | H22 | 54.0° | 62.4° |
| C9 | N1 | C10 | H23 | 65.5° | 57.7° |
| N1 | C10 | C11 | H22 | 120.2° | 120.0° |
| N1 | C10 | C11 | H23 | 120.2° | 119.9° |
| C10 | N1 | C13 | C12 | 53.6° | 58.6° |
| N1 | C10 | C11 | O | 56.3° | 56.9° |
| C10 | N1 | C9 | H13 | 153.0° | 70.0° |
| C10 | N1 | C9 | H14 | 32.7° | 50.0° |
| C10 | N1 | C13 | H16 | 173.8° | 178.6° |
| C10 | N1 | C13 | H17 | 66.6° | 61.2° |
| N1 | C10 | C11 | H20 | 176.3° | 63.0° |
| N1 | C10 | C11 | H21 | 63.6° | 176.8° |
| N1 | C10 | H22 | H23 | 119.3° | 120.1° |
| C13 | N1 | C10 | C11 | 53.4° | 58.7° |
| N1 | C13 | C12 | H16 | 120.2° | 119.9° |
| N1 | C13 | C12 | H17 | 120.2° | 119.9° |
| N1 | C13 | C12 | O | 57.1° | 56.8° |
| C13 | N1 | C9 | H13 | 31.3° | 53.6° |
| C13 | N1 | C9 | H14 | 89.0° | 173.6° |
| N1 | C13 | H16 | H17 | 119.4° | 120.1° |
| N1 | C13 | C12 | H18 | 62.9° | 176.8° |
| N1 | C13 | C12 | H19 | 177.1° | 63.1° |
| C13 | N1 | C10 | H22 | 66.8° | 61.3° |
| C13 | N1 | C10 | H23 | 173.6° | 178.6° |
| C10 | C11 | O | H20 | 120.0° | 119.9° |
| C10 | C11 | O | H21 | 120.0° | 120.0° |
| C10 | C11 | O | C12 | 61.2° | 58.6° |
| C10 | C11 | H20 | H21 | 120.0° | 120.2° |
| C11 | C10 | H22 | H23 | 119.3° | 120.1° |
| C13 | C12 | O | C11 | 61.6° | 58.7° |
| C13 | C12 | O | H18 | 120.0° | 119.9° |
| C13 | C12 | O | H19 | 120.1° | 119.9° |
| C12 | C13 | H16 | H17 | 119.4° | 120.1° |
| C13 | C12 | H18 | H19 | 120.0° | 120.1° |
| C11 | O | C12 | H18 | 58.4° | 178.6° |
| C11 | O | C12 | H19 | 178.3° | 61.3° |
| O | C11 | H20 | H21 | 120.1° | 120.1° |
| O | C11 | C10 | H22 | 63.9° | 63.1° |
| O | C11 | C10 | H23 | 176.5° | 176.8° |
| O | C12 | C13 | H16 | 177.3° | 176.8° |
| O | C12 | C13 | H17 | 63.1° | 63.0° |
| O | C12 | H18 | H19 | 119.9° | 120.1° |
| C12 | O | C11 | H20 | 178.8° | 61.2° |
| C12 | O | C11 | H21 | 58.8° | 178.6° |
| H1 | N | C7 | H9 | 4.0° | 120.0° |
| H1 | N | C7 | H10 | 123.3° | 120.0° |
| H3 | C14 | C15 | H4 | 0.2° | 0.1° |
| H4 | C15 | C16 | H5 | 0.1° | 0.0° |
| H6 | C5 | H7 | H8 | 120.0° | 120.0° |
| H9 | C7 | C8 | H11 | 102.6° | 180.0° |
| H9 | C7 | C8 | H12 | 138.4° | 60.0° |
| H10 | C7 | C8 | H11 | 16.7° | 60.1° |
| H10 | C7 | C8 | H12 | 102.3° | 180.0° |
| H11 | C8 | C9 | H13 | 162.2° | 180.0° |
| H11 | C8 | C9 | H14 | 77.5° | 60.0° |
| H12 | C8 | C9 | H13 | 43.2° | 60.0° |
| H12 | C8 | C9 | H14 | 163.5° | 180.0° |
| H16 | C13 | C12 | H18 | 57.3° | 63.3° |
| H16 | C13 | C12 | H19 | 62.7° | 56.9° |
| H17 | C13 | C12 | H18 | 176.9° | 56.9° |
| H17 | C13 | C12 | H19 | 56.9° | 177.0° |
| H20 | C11 | C10 | H22 | 56.1° | 177.0° |
| H20 | C11 | C10 | H23 | 63.5° | 56.9° |
| H21 | C11 | C10 | H22 | 176.2° | 56.8° |
| H21 | C11 | C10 | H23 | 56.6° | 63.3° |
