QIM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | S | doub | 1.42Å | 1.44Å | |
| C3 | C2 | doub | 1.36Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.42Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.42Å | Aromatic |
| C5 | N | sing | 1.31Å | 1.32Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C18 | sing | 1.42Å | 1.42Å | Aromatic |
| N | C6 | doub | 1.32Å | 1.34Å | Aromatic |
| C1 | S | sing | 1.76Å | 1.77Å | |
| C1 | C19 | doub | 1.36Å | 1.37Å | Aromatic |
| C18 | C19 | sing | 1.40Å | 1.42Å | Aromatic |
| C18 | C7 | doub | 1.41Å | 1.43Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| S | O1 | doub | 1.42Å | 1.44Å | |
| S | C | sing | 1.81Å | 1.75Å | |
| C7 | N1 | sing | 1.40Å | 1.41Å | |
| N1 | C8 | sing | 1.35Å | 1.35Å | |
| C8 | C9 | sing | 1.51Å | 1.53Å | |
| C8 | O2 | doub | 1.21Å | 1.23Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | C17 | sing | 1.51Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C11 | O3 | sing | 1.43Å | 1.44Å | |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | O3 | sing | 1.36Å | 1.38Å | |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | CL | sing | 1.74Å | 1.74Å | |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | S | C1 | 108.1° | 104.2° |
| O | S | O1 | 118.1° | 121.1° |
| O | S | C | 108.6° | 110.5° |
| C2 | C3 | C4 | 120.8° | 119.5° |
| C3 | C2 | C1 | 119.8° | 121.1° |
| C2 | C3 | H12 | 119.6° | 120.3° |
| C3 | C2 | H13 | 120.1° | 119.5° |
| C3 | C4 | C5 | 123.2° | 122.0° |
| C3 | C4 | C18 | 119.1° | 119.3° |
| C4 | C3 | H12 | 119.6° | 120.2° |
| C4 | C5 | N | 124.2° | 120.2° |
| C5 | C4 | C18 | 117.7° | 118.7° |
| C4 | C5 | H2 | 117.9° | 119.9° |
| C5 | N | C6 | 117.6° | 122.9° |
| N | C5 | H2 | 117.9° | 119.9° |
| C2 | C1 | S | 119.7° | 119.5° |
| C2 | C1 | C19 | 121.7° | 121.0° |
| C1 | C2 | H13 | 120.1° | 119.4° |
| C4 | C18 | C19 | 118.5° | 119.7° |
| C4 | C18 | C7 | 118.0° | 118.2° |
| N | C6 | C7 | 125.0° | 121.6° |
| N | C6 | H3 | 117.5° | 119.2° |
| S | C1 | C19 | 118.5° | 119.5° |
| C1 | S | O1 | 108.2° | 104.3° |
| C1 | S | C | 104.3° | 104.4° |
| C1 | C19 | C18 | 120.0° | 119.4° |
| C1 | C19 | H14 | 120.0° | 120.3° |
| C19 | C18 | C7 | 123.5° | 122.1° |
| C18 | C19 | H14 | 120.0° | 120.3° |
| C18 | C7 | C6 | 117.4° | 118.5° |
| C18 | C7 | N1 | 117.9° | 120.8° |
| C6 | C7 | N1 | 124.6° | 120.7° |
| C7 | C6 | H3 | 117.5° | 119.2° |
| O1 | S | C | 108.5° | 110.5° |
| S | C | H15 | 109.5° | 109.4° |
| S | C | H16 | 109.5° | 109.4° |
| S | C | H17 | 109.5° | 109.5° |
| C7 | N1 | C8 | 128.2° | 120.0° |
| C7 | N1 | H1 | 115.9° | 120.0° |
| N1 | C8 | C9 | 114.5° | 120.0° |
| N1 | C8 | O2 | 123.2° | 120.0° |
| C8 | N1 | H1 | 115.9° | 120.0° |
| C9 | C8 | O2 | 122.3° | 120.0° |
| C8 | C9 | C10 | 110.9° | 109.4° |
| C8 | C9 | C17 | 111.4° | 109.4° |
| C8 | C9 | H11 | 108.3° | 109.4° |
| C10 | C9 | C17 | 109.4° | 109.7° |
| C9 | C10 | C11 | 109.9° | 108.3° |
| C9 | C10 | H4 | 109.3° | 109.7° |
| C9 | C10 | H5 | 109.4° | 109.7° |
| C10 | C9 | H11 | 108.3° | 109.5° |
| C9 | C17 | C16 | 121.6° | 118.8° |
| C9 | C17 | C12 | 120.1° | 121.4° |
| C17 | C9 | H11 | 108.5° | 109.4° |
| C10 | C11 | O3 | 113.0° | 108.4° |
| C11 | C10 | H4 | 109.4° | 109.7° |
| C11 | C10 | H5 | 109.4° | 109.7° |
| C10 | C11 | H9 | 108.6° | 109.7° |
| C10 | C11 | H10 | 108.6° | 109.7° |
| C11 | O3 | C12 | 117.4° | 117.8° |
| O3 | C11 | H9 | 108.6° | 109.7° |
| O3 | C11 | H10 | 108.6° | 109.6° |
| C16 | C17 | C12 | 118.3° | 119.9° |
| C17 | C16 | C15 | 119.9° | 120.3° |
| C17 | C16 | H8 | 120.1° | 119.9° |
| C17 | C12 | O3 | 123.2° | 121.8° |
| C17 | C12 | C13 | 121.2° | 119.7° |
| C16 | C15 | CL | 119.0° | 120.0° |
| C16 | C15 | C14 | 121.6° | 120.0° |
| C15 | C16 | H8 | 120.1° | 119.8° |
| O3 | C12 | C13 | 115.4° | 118.5° |
| C12 | C13 | C14 | 119.8° | 120.2° |
| C12 | C13 | H6 | 120.1° | 119.9° |
| CL | C15 | C14 | 119.1° | 120.0° |
| C15 | C14 | C13 | 119.2° | 119.9° |
| C15 | C14 | H7 | 120.4° | 120.1° |
| C14 | C13 | H6 | 120.1° | 119.9° |
| C13 | C14 | H7 | 120.4° | 120.0° |
| H4 | C10 | H5 | 109.5° | 109.7° |
| H9 | C11 | H10 | 109.5° | 109.7° |
| H15 | C | H16 | 109.5° | 109.5° |
| H15 | C | H17 | 109.5° | 109.5° |
| H16 | C | H17 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | S | C1 | C2 | 57.7° | 153.9° |
| O | S | C1 | O1 | 129.1° | 127.9° |
| O | S | C1 | C | 115.5° | 116.0° |
| O | S | C1 | C19 | 119.0° | 26.3° |
| O | S | O1 | C | 124.1° | 131.5° |
| O | S | C | H15 | 180.0° | 51.6° |
| O | S | C | H16 | 60.0° | 68.4° |
| O | S | C | H17 | 60.0° | 171.6° |
| C2 | C3 | C4 | H12 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 179.4° | 179.7° |
| C3 | C2 | C1 | H13 | 180.0° | 179.9° |
| C2 | C3 | C4 | C18 | 0.5° | 0.0° |
| C3 | C2 | C1 | S | 175.5° | 180.0° |
| C3 | C2 | C1 | C19 | 1.0° | 0.2° |
| C3 | C4 | C5 | C18 | 178.9° | 179.7° |
| C3 | C4 | C5 | N | 178.6° | 179.7° |
| C4 | C3 | C2 | C1 | 0.2° | 0.1° |
| C3 | C4 | C18 | C19 | 0.6° | 0.3° |
| C3 | C4 | C18 | C7 | 178.4° | 179.7° |
| C3 | C4 | C5 | H2 | 1.4° | 0.2° |
| C4 | C3 | C2 | H13 | 179.7° | 180.0° |
| C4 | C5 | N | H2 | 180.0° | 179.9° |
| C4 | C5 | N | C6 | 0.2° | 0.0° |
| C5 | C4 | C18 | C19 | 179.5° | 180.0° |
| C5 | C4 | C18 | C7 | 0.6° | 0.0° |
| C5 | C4 | C3 | H12 | 0.6° | 0.3° |
| N | C5 | C4 | C18 | 0.4° | 0.0° |
| C5 | N | C6 | C7 | 0.3° | 0.0° |
| C5 | N | C6 | H3 | 179.8° | 180.0° |
| C2 | C1 | S | C19 | 176.6° | 179.8° |
| C2 | C1 | C19 | C18 | 0.9° | 0.5° |
| C2 | C1 | S | O1 | 173.3° | 26.0° |
| C2 | C1 | S | C | 57.8° | 90.0° |
| C1 | C2 | C3 | H12 | 179.8° | 180.0° |
| C2 | C1 | C19 | H14 | 179.1° | 180.0° |
| C4 | C18 | C19 | C1 | 0.1° | 0.5° |
| C4 | C18 | C19 | C7 | 178.9° | 180.0° |
| C4 | C18 | C7 | C6 | 0.7° | 0.0° |
| C4 | C18 | C7 | N1 | 175.5° | 180.0° |
| C18 | C4 | C5 | H2 | 179.7° | 179.9° |
| C18 | C4 | C3 | H12 | 179.5° | 180.0° |
| C4 | C18 | C19 | H14 | 179.9° | 180.0° |
| N | C6 | C7 | C18 | 0.5° | 0.1° |
| N | C6 | C7 | H3 | 180.0° | 180.0° |
| N | C6 | C7 | N1 | 175.4° | 180.0° |
| C6 | N | C5 | H2 | 179.9° | 179.9° |
| S | C1 | C19 | C18 | 175.6° | 179.7° |
| C1 | S | O1 | C | 112.7° | 111.7° |
| S | C1 | C2 | H13 | 4.5° | 0.1° |
| S | C1 | C19 | H14 | 4.4° | 0.2° |
| C1 | S | C | H15 | 64.9° | 60.0° |
| C1 | S | C | H16 | 55.2° | 180.0° |
| C1 | S | C | H17 | 175.1° | 60.0° |
| C1 | C19 | C18 | H14 | 180.0° | 179.5° |
| C1 | C19 | C18 | C7 | 179.0° | 179.5° |
| C19 | C1 | S | O1 | 10.1° | 154.2° |
| C19 | C1 | S | C | 125.6° | 89.8° |
| C19 | C1 | C2 | H13 | 179.0° | 179.7° |
| C19 | C18 | C7 | C6 | 179.6° | 180.0° |
| C19 | C18 | C7 | N1 | 3.4° | 0.0° |
| C18 | C7 | C6 | N1 | 175.9° | 180.0° |
| C18 | C7 | N1 | C8 | 85.1° | 159.5° |
| C18 | C7 | N1 | H1 | 94.9° | 20.3° |
| C18 | C7 | C6 | H3 | 179.5° | 179.9° |
| C7 | C18 | C19 | H14 | 1.0° | 0.0° |
| C6 | C7 | N1 | C8 | 90.8° | 20.5° |
| C6 | C7 | N1 | H1 | 89.2° | 159.7° |
| O1 | S | C | H15 | 50.3° | 171.6° |
| O1 | S | C | H16 | 170.4° | 68.4° |
| O1 | S | C | H17 | 69.7° | 51.6° |
| S | C | H15 | H16 | 120.0° | 120.0° |
| S | C | H15 | H17 | 120.0° | 120.0° |
| S | C | H16 | H17 | 120.0° | 120.0° |
| C7 | N1 | C8 | H1 | 180.0° | 179.8° |
| C7 | N1 | C8 | C9 | 173.5° | 178.5° |
| C7 | N1 | C8 | O2 | 4.3° | 1.4° |
| N1 | C7 | C6 | H3 | 4.6° | 0.0° |
| N1 | C8 | C9 | O2 | 177.8° | 180.0° |
| N1 | C8 | C9 | C10 | 91.5° | 159.6° |
| N1 | C8 | C9 | C17 | 146.4° | 80.2° |
| N1 | C8 | C9 | H11 | 27.2° | 39.6° |
| C8 | C9 | C10 | C17 | 123.3° | 120.0° |
| C8 | C9 | C10 | H11 | 118.6° | 119.9° |
| C8 | C9 | C17 | H11 | 119.1° | 119.8° |
| C8 | C9 | C10 | C11 | 72.9° | 168.3° |
| C8 | C9 | C17 | C16 | 83.1° | 42.2° |
| C8 | C9 | C17 | C12 | 95.5° | 138.0° |
| C9 | C8 | N1 | H1 | 6.5° | 1.2° |
| C8 | C9 | C10 | H4 | 47.2° | 72.0° |
| C8 | C9 | C10 | H5 | 167.0° | 48.6° |
| O2 | C8 | C9 | C10 | 86.3° | 20.4° |
| O2 | C8 | C9 | C17 | 35.8° | 99.8° |
| O2 | C8 | N1 | H1 | 175.7° | 178.8° |
| O2 | C8 | C9 | H11 | 155.1° | 140.3° |
| C10 | C9 | C17 | H11 | 117.9° | 120.1° |
| C9 | C10 | C11 | H4 | 120.1° | 119.7° |
| C9 | C10 | C11 | H5 | 120.1° | 119.7° |
| C9 | C10 | C11 | O3 | 57.9° | 64.7° |
| C10 | C9 | C17 | C16 | 153.9° | 162.2° |
| C10 | C9 | C17 | C12 | 27.5° | 17.9° |
| C9 | C10 | H4 | H5 | 119.8° | 120.6° |
| C9 | C10 | C11 | H9 | 62.6° | 175.5° |
| C9 | C10 | C11 | H10 | 178.4° | 55.0° |
| C17 | C9 | C10 | C11 | 50.4° | 48.3° |
| C9 | C17 | C16 | C12 | 178.6° | 179.9° |
| C9 | C17 | C16 | C15 | 176.0° | 179.6° |
| C9 | C17 | C12 | O3 | 8.7° | 0.5° |
| C9 | C17 | C12 | C13 | 176.1° | 179.5° |
| C17 | C9 | C10 | H4 | 170.5° | 168.0° |
| C17 | C9 | C10 | H5 | 69.7° | 71.5° |
| C9 | C17 | C16 | H8 | 4.0° | 0.3° |
| C10 | C11 | O3 | H9 | 120.5° | 119.8° |
| C10 | C11 | O3 | H10 | 120.5° | 119.7° |
| C10 | C11 | O3 | C12 | 38.7° | 49.1° |
| C11 | C10 | H4 | H5 | 119.8° | 120.6° |
| C10 | C11 | H9 | H10 | 118.4° | 120.5° |
| C11 | C10 | C9 | H11 | 168.5° | 71.8° |
| C11 | O3 | C12 | C17 | 13.7° | 17.1° |
| C11 | O3 | C12 | C13 | 170.9° | 162.9° |
| O3 | C11 | C10 | H4 | 178.0° | 175.6° |
| O3 | C11 | C10 | H5 | 62.2° | 55.0° |
| O3 | C11 | H9 | H10 | 118.4° | 120.5° |
| C17 | C16 | C15 | H8 | 180.0° | 179.9° |
| C16 | C17 | C12 | O3 | 172.7° | 179.6° |
| C16 | C17 | C12 | C13 | 2.4° | 0.3° |
| C17 | C16 | C15 | CL | 172.1° | 180.0° |
| C17 | C16 | C15 | C14 | 1.9° | 0.1° |
| C16 | C17 | C9 | H11 | 36.0° | 77.7° |
| C12 | C17 | C16 | C15 | 2.5° | 0.2° |
| C17 | C12 | O3 | C13 | 175.4° | 180.0° |
| C17 | C12 | C13 | C14 | 1.6° | 0.2° |
| C17 | C12 | C13 | H6 | 178.4° | 179.7° |
| C12 | C17 | C16 | H8 | 177.5° | 179.8° |
| C12 | C17 | C9 | H11 | 145.4° | 102.2° |
| C16 | C15 | CL | C14 | 174.1° | 180.0° |
| C16 | C15 | C14 | C13 | 1.0° | 0.0° |
| C16 | C15 | C14 | H7 | 179.0° | 179.9° |
| O3 | C12 | C13 | C14 | 173.9° | 179.7° |
| O3 | C12 | C13 | H6 | 6.1° | 0.3° |
| C12 | O3 | C11 | H9 | 81.8° | 168.9° |
| C12 | O3 | C11 | H10 | 159.2° | 70.6° |
| C12 | C13 | C14 | C15 | 0.8° | 0.0° |
| C12 | C13 | C14 | H6 | 180.0° | 180.0° |
| C12 | C13 | C14 | H7 | 179.2° | 180.0° |
| CL | C15 | C14 | C13 | 173.0° | 179.9° |
| CL | C15 | C14 | H7 | 7.1° | 0.1° |
| CL | C15 | C16 | H8 | 7.9° | 0.0° |
| C15 | C14 | C13 | H7 | 180.0° | 180.0° |
| C15 | C14 | C13 | H6 | 179.1° | 179.9° |
| C14 | C15 | C16 | H8 | 178.2° | 180.0° |
| H4 | C10 | C11 | H9 | 57.5° | 55.8° |
| H4 | C10 | C11 | H10 | 61.5° | 64.7° |
| H4 | C10 | C9 | H11 | 71.5° | 47.9° |
| H5 | C10 | C11 | H9 | 177.3° | 64.8° |
| H5 | C10 | C11 | H10 | 58.3° | 174.7° |
| H5 | C10 | C9 | H11 | 48.4° | 168.5° |
| H6 | C13 | C14 | H7 | 0.9° | 0.0° |
| H12 | C3 | C2 | H13 | 0.2° | 0.1° |
| H15 | C | H16 | H17 | 120.0° | 120.1° |
