LWT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.56Å | |
| C5 | C | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | N | sing | 1.47Å | 1.45Å | |
| C6 | C7 | sing | 1.52Å | 1.52Å | |
| C | CL | sing | 1.74Å | 1.73Å | |
| N | C13 | sing | 1.40Å | 1.45Å | |
| C7 | C8 | sing | 1.54Å | 1.54Å | |
| C7 | C11 | sing | 1.54Å | 1.54Å | |
| C8 | C12 | sing | 1.50Å | 1.50Å | |
| C8 | C9 | sing | 1.55Å | 1.51Å | |
| C13 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.35Å | Aromatic |
| C12 | C17 | sing | 1.39Å | 1.42Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.54Å | 1.49Å | |
| C9 | C10 | sing | 1.54Å | 1.34Å | |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | S | sing | 1.76Å | 1.78Å | |
| N1 | S | sing | 1.66Å | 1.60Å | |
| O1 | S | doub | 1.42Å | 1.43Å | |
| S | O | doub | 1.42Å | 1.44Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| N | H15 | sing | 0.97Å | 1.00Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C3 | H17 | sing | 1.08Å | 1.08Å | |
| C2 | H18 | sing | 1.08Å | 1.08Å | |
| C1 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | C2 | 120.3° | 120.0° |
| C3 | C4 | C5 | 121.7° | 120.0° |
| C3 | C4 | H1 | 119.1° | 120.0° |
| C4 | C3 | H17 | 119.8° | 120.0° |
| C3 | C2 | C1 | 119.9° | 120.0° |
| C2 | C3 | H17 | 119.9° | 120.0° |
| C3 | C2 | H18 | 120.0° | 120.0° |
| C4 | C5 | C6 | 112.4° | 120.0° |
| C4 | C5 | C | 116.2° | 120.0° |
| C5 | C4 | H1 | 119.1° | 120.0° |
| C2 | C1 | C | 119.4° | 120.0° |
| C1 | C2 | H18 | 120.0° | 120.0° |
| C2 | C1 | H19 | 120.3° | 120.0° |
| C6 | C5 | C | 128.7° | 120.0° |
| C5 | C6 | N | 120.7° | 109.6° |
| C5 | C6 | C7 | 110.2° | 109.5° |
| C5 | C6 | H2 | 104.8° | 109.5° |
| C5 | C | C1 | 122.2° | 120.0° |
| C5 | C | CL | 122.7° | 120.0° |
| C1 | C | CL | 115.1° | 120.0° |
| C | C1 | H19 | 120.3° | 120.0° |
| N | C6 | C7 | 109.0° | 109.1° |
| C6 | N | C13 | 117.6° | 118.1° |
| N | C6 | H2 | 105.8° | 109.6° |
| C6 | N | H15 | 107.4° | 120.9° |
| C6 | C7 | C8 | 113.2° | 111.3° |
| C6 | C7 | C11 | 112.6° | 110.5° |
| C7 | C6 | H2 | 105.1° | 109.6° |
| C6 | C7 | H5 | 108.8° | 110.2° |
| N | C13 | C12 | 122.3° | 120.5° |
| N | C13 | C14 | 117.8° | 119.1° |
| C13 | N | H15 | 107.4° | 121.0° |
| C8 | C7 | C11 | 104.8° | 103.5° |
| C7 | C8 | C12 | 110.9° | 112.0° |
| C7 | C8 | C9 | 101.4° | 104.0° |
| C8 | C7 | H5 | 108.6° | 110.3° |
| C7 | C8 | H6 | 114.2° | 110.8° |
| C7 | C11 | C10 | 101.6° | 104.0° |
| C11 | C7 | H5 | 108.6° | 110.8° |
| C7 | C11 | H11 | 111.4° | 110.6° |
| C7 | C11 | H12 | 111.4° | 110.5° |
| C12 | C8 | C9 | 98.8° | 107.9° |
| C8 | C12 | C13 | 120.5° | 122.6° |
| C8 | C12 | C17 | 119.2° | 118.2° |
| C12 | C8 | H6 | 115.0° | 110.7° |
| C8 | C9 | C10 | 111.1° | 106.6° |
| C9 | C8 | H6 | 114.8° | 111.3° |
| C8 | C9 | H7 | 109.1° | 110.1° |
| C8 | C9 | H8 | 109.1° | 110.0° |
| C12 | C13 | C14 | 119.6° | 120.4° |
| C13 | C12 | C17 | 120.2° | 119.1° |
| C13 | C14 | C15 | 121.2° | 120.0° |
| C13 | C14 | H13 | 119.4° | 120.0° |
| C12 | C17 | C16 | 118.0° | 120.5° |
| C12 | C17 | H16 | 121.0° | 119.7° |
| C14 | C15 | C16 | 120.7° | 119.8° |
| C15 | C14 | H13 | 119.4° | 120.0° |
| C14 | C15 | H14 | 119.7° | 120.1° |
| C17 | C16 | C15 | 120.2° | 120.2° |
| C17 | C16 | S | 122.7° | 119.9° |
| C16 | C17 | H16 | 121.0° | 119.8° |
| C11 | C10 | C9 | 112.3° | 106.5° |
| C11 | C10 | H9 | 108.7° | 110.1° |
| C11 | C10 | H10 | 108.8° | 110.1° |
| C10 | C11 | H11 | 111.4° | 110.5° |
| C10 | C11 | H12 | 111.4° | 110.4° |
| C10 | C9 | H7 | 109.1° | 110.0° |
| C10 | C9 | H8 | 109.1° | 110.0° |
| C9 | C10 | H9 | 108.8° | 110.1° |
| C9 | C10 | H10 | 108.7° | 110.0° |
| C15 | C16 | S | 117.1° | 119.9° |
| C16 | C15 | H14 | 119.6° | 120.1° |
| C16 | S | N1 | 106.3° | 107.2° |
| C16 | S | O1 | 107.9° | 106.4° |
| C16 | S | O | 106.1° | 106.4° |
| N1 | S | O1 | 110.7° | 106.4° |
| N1 | S | O | 108.9° | 106.4° |
| S | N1 | H3 | 109.5° | 120.0° |
| S | N1 | H4 | 109.5° | 120.0° |
| O1 | S | O | 116.4° | 123.2° |
| H3 | N1 | H4 | 109.5° | 120.0° |
| H7 | C9 | H8 | 109.5° | 110.1° |
| H9 | C10 | H10 | 109.4° | 110.1° |
| H11 | C11 | H12 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | C2 | H17 | 180.0° | 180.0° |
| C3 | C4 | C5 | H1 | 180.0° | 179.8° |
| C4 | C3 | C2 | C1 | 1.4° | 0.6° |
| C3 | C4 | C5 | C6 | 157.6° | 179.7° |
| C3 | C4 | C5 | C | 5.3° | 0.2° |
| C4 | C3 | C2 | H18 | 178.5° | 179.9° |
| C2 | C3 | C4 | C5 | 2.7° | 0.0° |
| C3 | C2 | C1 | H18 | 180.0° | 179.5° |
| C3 | C2 | C1 | C | 2.7° | 0.8° |
| C2 | C3 | C4 | H1 | 177.3° | 179.7° |
| C3 | C2 | C1 | H19 | 177.3° | 180.0° |
| C4 | C5 | C6 | C | 160.3° | 180.0° |
| C4 | C5 | C | C1 | 4.0° | 0.0° |
| C4 | C5 | C6 | N | 130.9° | 20.0° |
| C4 | C5 | C6 | C7 | 100.6° | 99.6° |
| C4 | C5 | C | CL | 175.8° | 179.9° |
| C4 | C5 | C6 | H2 | 11.9° | 140.2° |
| C5 | C4 | C3 | H17 | 177.3° | 180.0° |
| C2 | C1 | C | C5 | 0.1° | 0.6° |
| C2 | C1 | C | H19 | 180.0° | 179.1° |
| C2 | C1 | C | CL | 179.7° | 179.4° |
| C1 | C2 | C3 | H17 | 178.5° | 179.4° |
| C6 | C5 | C | C1 | 155.6° | 180.0° |
| C5 | C6 | N | C7 | 129.0° | 119.9° |
| C5 | C6 | N | H2 | 118.4° | 120.2° |
| C5 | C6 | C7 | H2 | 112.3° | 120.1° |
| C6 | C5 | C | CL | 24.6° | 0.0° |
| C5 | C6 | N | C13 | 171.8° | 168.3° |
| C5 | C6 | C7 | C8 | 166.3° | 178.3° |
| C5 | C6 | C7 | C11 | 75.1° | 63.8° |
| C6 | C5 | C4 | H1 | 22.4° | 0.0° |
| C5 | C6 | C7 | H5 | 45.4° | 59.0° |
| C5 | C6 | N | H15 | 67.0° | 11.6° |
| C5 | C | C1 | CL | 179.8° | 180.0° |
| C | C5 | C6 | N | 68.9° | 160.0° |
| C | C5 | C6 | C7 | 59.6° | 80.4° |
| C | C5 | C4 | H1 | 174.7° | 180.0° |
| C | C5 | C6 | H2 | 172.2° | 39.8° |
| C5 | C | C1 | H19 | 179.9° | 179.7° |
| C | C1 | C2 | H18 | 177.3° | 179.6° |
| N | C6 | C7 | H2 | 113.1° | 119.9° |
| C6 | N | C13 | H15 | 121.2° | 179.9° |
| N | C6 | C7 | C8 | 59.1° | 58.4° |
| N | C6 | C7 | C11 | 59.5° | 56.1° |
| C6 | N | C13 | C12 | 16.5° | 19.3° |
| C6 | N | C13 | C14 | 169.9° | 160.5° |
| N | C6 | C7 | H5 | 180.0° | 178.9° |
| C7 | C6 | N | C13 | 42.8° | 48.4° |
| C6 | C7 | C8 | C11 | 123.0° | 118.7° |
| C6 | C7 | C8 | H5 | 121.0° | 122.7° |
| C6 | C7 | C11 | H5 | 120.6° | 122.5° |
| C6 | C7 | C8 | C12 | 47.0° | 40.4° |
| C6 | C7 | C8 | C9 | 151.1° | 156.6° |
| C6 | C7 | C11 | C10 | 151.2° | 157.0° |
| C6 | C7 | C8 | H6 | 84.9° | 83.8° |
| C6 | C7 | C11 | H11 | 32.5° | 38.4° |
| C6 | C7 | C11 | H12 | 90.1° | 84.5° |
| C7 | C6 | N | H15 | 164.0° | 131.5° |
| CL | C | C1 | H19 | 0.3° | 0.3° |
| N | C13 | C12 | C8 | 3.8° | 0.3° |
| N | C13 | C12 | C14 | 173.4° | 179.8° |
| N | C13 | C12 | C17 | 171.3° | 179.7° |
| N | C13 | C14 | C15 | 170.9° | 179.7° |
| C13 | N | C6 | H2 | 69.8° | 71.5° |
| N | C13 | C14 | H13 | 9.1° | 0.3° |
| C8 | C7 | C11 | H5 | 116.0° | 118.2° |
| C7 | C8 | C12 | C9 | 105.9° | 113.8° |
| C7 | C8 | C12 | H6 | 131.4° | 124.2° |
| C7 | C8 | C9 | H6 | 123.6° | 119.3° |
| C7 | C8 | C12 | C13 | 19.0° | 11.3° |
| C7 | C8 | C12 | C17 | 156.2° | 168.7° |
| C8 | C7 | C11 | C10 | 27.8° | 37.7° |
| C7 | C8 | C9 | C10 | 18.4° | 23.6° |
| C8 | C7 | C6 | H2 | 53.9° | 61.5° |
| C7 | C8 | C9 | H7 | 101.9° | 95.7° |
| C7 | C8 | C9 | H8 | 138.6° | 142.8° |
| C8 | C7 | C11 | H11 | 90.9° | 80.9° |
| C8 | C7 | C11 | H12 | 146.5° | 156.3° |
| C11 | C7 | C8 | C12 | 76.1° | 78.3° |
| C11 | C7 | C8 | C9 | 28.1° | 37.9° |
| C7 | C11 | C10 | H11 | 118.7° | 118.7° |
| C7 | C11 | C10 | H12 | 118.7° | 118.6° |
| C7 | C11 | C10 | C9 | 17.4° | 23.0° |
| C11 | C7 | C6 | H2 | 172.6° | 176.0° |
| C11 | C7 | C8 | H6 | 152.1° | 157.5° |
| C7 | C11 | C10 | H9 | 137.9° | 96.3° |
| C7 | C11 | C10 | H10 | 103.0° | 142.3° |
| C7 | C11 | H11 | H12 | 123.7° | 122.8° |
| C12 | C8 | C9 | H6 | 122.9° | 121.7° |
| C8 | C12 | C13 | C17 | 175.1° | 180.0° |
| C8 | C12 | C13 | C14 | 177.2° | 179.9° |
| C8 | C12 | C17 | C16 | 174.6° | 180.0° |
| C12 | C8 | C9 | C10 | 95.2° | 95.5° |
| C12 | C8 | C7 | H5 | 168.0° | 163.1° |
| C12 | C8 | C9 | H7 | 144.6° | 145.3° |
| C12 | C8 | C9 | H8 | 25.0° | 23.8° |
| C8 | C12 | C17 | H16 | 5.3° | 0.1° |
| C9 | C8 | C12 | C13 | 124.9° | 125.1° |
| C9 | C8 | C12 | C17 | 50.3° | 54.9° |
| C8 | C9 | C10 | C11 | 0.6° | 0.3° |
| C8 | C9 | C10 | H7 | 120.3° | 119.3° |
| C8 | C9 | C10 | H8 | 120.2° | 119.3° |
| C9 | C8 | C7 | H5 | 87.9° | 80.7° |
| C8 | C9 | H7 | H8 | 119.3° | 121.5° |
| C8 | C9 | C10 | H9 | 119.8° | 119.6° |
| C8 | C9 | C10 | H10 | 121.1° | 119.0° |
| C12 | C13 | C14 | C15 | 2.8° | 0.1° |
| C13 | C12 | C17 | C16 | 0.6° | 0.0° |
| C13 | C12 | C8 | H6 | 112.4° | 112.8° |
| C12 | C13 | C14 | H13 | 177.2° | 179.9° |
| C12 | C13 | N | H15 | 137.7° | 160.6° |
| C13 | C12 | C17 | H16 | 179.5° | 179.9° |
| C14 | C13 | C12 | C17 | 2.1° | 0.1° |
| C13 | C14 | C15 | H13 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.9° | 0.0° |
| C13 | C14 | C15 | H14 | 179.1° | 180.0° |
| C14 | C13 | N | H15 | 48.8° | 19.6° |
| C12 | C17 | C16 | H16 | 180.0° | 180.0° |
| C12 | C17 | C16 | C15 | 2.5° | 0.1° |
| C12 | C17 | C16 | S | 176.5° | 180.0° |
| C17 | C12 | C8 | H6 | 72.4° | 67.2° |
| C14 | C15 | C16 | C17 | 1.9° | 0.1° |
| C14 | C15 | C16 | H14 | 180.0° | 180.0° |
| C14 | C15 | C16 | S | 177.2° | 180.0° |
| C17 | C16 | C15 | S | 179.0° | 180.0° |
| C17 | C16 | S | N1 | 133.7° | 90.0° |
| C17 | C16 | S | O1 | 14.9° | 156.5° |
| C17 | C16 | S | O | 110.5° | 23.6° |
| C17 | C16 | C15 | H14 | 178.2° | 179.9° |
| C11 | C10 | C9 | H9 | 120.4° | 119.3° |
| C11 | C10 | C9 | H10 | 120.4° | 119.3° |
| C10 | C11 | C7 | H5 | 88.2° | 80.5° |
| C11 | C10 | C9 | H7 | 119.6° | 119.0° |
| C11 | C10 | C9 | H8 | 120.8° | 119.5° |
| C11 | C10 | H9 | H10 | 118.7° | 121.5° |
| C10 | C11 | H11 | H12 | 123.6° | 122.6° |
| C10 | C9 | C8 | H6 | 142.0° | 142.8° |
| C10 | C9 | H7 | H8 | 119.3° | 121.4° |
| C9 | C10 | H9 | H10 | 118.7° | 121.4° |
| C9 | C10 | C11 | H11 | 101.3° | 95.6° |
| C9 | C10 | C11 | H12 | 136.2° | 141.6° |
| C15 | C16 | S | N1 | 47.3° | 90.0° |
| C15 | C16 | S | O1 | 166.1° | 23.5° |
| C15 | C16 | S | O | 68.5° | 156.5° |
| C16 | C15 | C14 | H13 | 179.1° | 180.0° |
| C15 | C16 | C17 | H16 | 177.5° | 180.0° |
| C16 | S | N1 | O1 | 117.0° | 113.5° |
| C16 | S | N1 | O | 113.9° | 113.5° |
| C16 | S | O1 | O | 119.1° | 122.9° |
| C16 | S | N1 | H3 | 180.0° | 120.0° |
| C16 | S | N1 | H4 | 60.0° | 60.0° |
| S | C16 | C15 | H14 | 2.8° | 0.1° |
| S | C16 | C17 | H16 | 3.5° | 0.0° |
| N1 | S | O1 | O | 125.0° | 123.0° |
| S | N1 | H3 | H4 | 120.0° | 180.0° |
| O1 | S | N1 | H3 | 63.1° | 6.5° |
| O1 | S | N1 | H4 | 57.0° | 173.5° |
| O | S | N1 | H3 | 66.1° | 126.5° |
| O | S | N1 | H4 | 173.9° | 53.5° |
| H1 | C4 | C3 | H17 | 2.7° | 0.3° |
| H2 | C6 | C7 | H5 | 66.9° | 61.2° |
| H2 | C6 | N | H15 | 51.4° | 108.6° |
| H5 | C7 | C8 | H6 | 36.1° | 38.9° |
| H5 | C7 | C11 | H11 | 153.1° | 160.9° |
| H5 | C7 | C11 | H12 | 30.6° | 38.0° |
| H6 | C8 | C9 | H7 | 21.7° | 23.6° |
| H6 | C8 | C9 | H8 | 97.8° | 97.9° |
| H7 | C9 | C10 | H9 | 119.9° | 0.3° |
| H7 | C9 | C10 | H10 | 0.8° | 121.7° |
| H8 | C9 | C10 | H9 | 0.4° | 121.2° |
| H8 | C9 | C10 | H10 | 118.7° | 0.3° |
| H9 | C10 | C11 | H11 | 19.2° | 145.1° |
| H9 | C10 | C11 | H12 | 103.4° | 22.3° |
| H10 | C10 | C11 | H11 | 138.3° | 23.6° |
| H10 | C10 | C11 | H12 | 15.7° | 99.1° |
| H13 | C14 | C15 | H14 | 0.9° | 0.0° |
| H17 | C3 | C2 | H18 | 1.5° | 0.1° |
| H18 | C2 | C1 | H19 | 2.7° | 0.5° |
