LYQ
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 | 1.39Å | 1.39Å | Aromatic |
| O | C2 | sing | 1.36Å | 1.37Å | |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.57Å | |
| C5 | C | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.52Å | 1.53Å | |
| C6 | N | sing | 1.47Å | 1.46Å | |
| C1 | C | sing | 1.38Å | 1.38Å | Aromatic |
| C | CL | sing | 1.74Å | 1.73Å | |
| C7 | C8 | sing | 1.54Å | 1.56Å | |
| C7 | C11 | sing | 1.54Å | 1.55Å | |
| N | C13 | sing | 1.40Å | 1.42Å | |
| C8 | C12 | sing | 1.51Å | 1.50Å | |
| C8 | C9 | sing | 1.55Å | 1.51Å | |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.37Å | Aromatic |
| C12 | C17 | sing | 1.39Å | 1.41Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.54Å | 1.36Å | |
| C11 | C10 | sing | 1.54Å | 1.48Å | |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | S | sing | 1.76Å | 1.78Å | |
| N1 | S | sing | 1.65Å | 1.62Å | |
| O2 | S | doub | 1.42Å | 1.44Å | |
| S | O1 | 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 | |
| O | H18 | sing | 0.97Å | 0.95Å | |
| C1 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | C2 | 119.8° | 120.0° |
| C3 | C4 | C5 | 122.1° | 120.1° |
| C3 | C4 | H1 | 118.9° | 120.0° |
| C4 | C3 | H17 | 120.1° | 120.0° |
| C3 | C2 | O | 122.7° | 120.1° |
| C3 | C2 | C1 | 119.8° | 119.9° |
| C2 | C3 | H17 | 120.1° | 120.0° |
| O | C2 | C1 | 117.4° | 120.0° |
| C2 | O | H18 | 109.5° | 114.0° |
| C4 | C5 | C6 | 113.5° | 120.0° |
| C4 | C5 | C | 116.1° | 120.1° |
| C5 | C4 | H1 | 118.9° | 120.0° |
| C2 | C1 | C | 119.2° | 119.9° |
| C2 | C1 | H19 | 120.4° | 120.1° |
| C6 | C5 | C | 129.2° | 119.9° |
| C5 | C6 | C7 | 115.3° | 109.5° |
| C5 | C6 | N | 118.1° | 109.5° |
| C5 | C6 | H2 | 103.3° | 109.6° |
| C5 | C | C1 | 122.5° | 120.0° |
| C5 | C | CL | 122.7° | 120.0° |
| C7 | C6 | N | 110.0° | 109.1° |
| C6 | C7 | C8 | 113.7° | 111.3° |
| C6 | C7 | C11 | 118.5° | 110.6° |
| C7 | C6 | H2 | 103.6° | 109.5° |
| C6 | C7 | H5 | 106.5° | 110.2° |
| C6 | N | C13 | 123.2° | 118.2° |
| N | C6 | H2 | 104.4° | 109.6° |
| C6 | N | H15 | 106.0° | 120.9° |
| C1 | C | CL | 113.3° | 120.0° |
| C | C1 | H19 | 120.4° | 120.0° |
| C8 | C7 | C11 | 104.9° | 103.5° |
| C7 | C8 | C12 | 112.9° | 111.8° |
| C7 | C8 | C9 | 101.8° | 103.9° |
| C8 | C7 | H5 | 106.2° | 110.2° |
| C7 | C8 | H6 | 111.6° | 110.8° |
| C7 | C11 | C10 | 102.7° | 103.9° |
| C11 | C7 | H5 | 106.3° | 110.7° |
| C7 | C11 | H11 | 111.1° | 110.5° |
| C7 | C11 | H12 | 111.1° | 110.5° |
| N | C13 | C12 | 121.2° | 120.6° |
| N | C13 | C14 | 118.9° | 119.1° |
| C13 | N | H15 | 105.9° | 121.0° |
| C12 | C8 | C9 | 105.0° | 107.8° |
| C8 | C12 | C13 | 119.9° | 122.7° |
| C8 | C12 | C17 | 120.8° | 118.2° |
| C12 | C8 | H6 | 112.5° | 110.9° |
| C8 | C9 | C10 | 111.3° | 106.5° |
| C9 | C8 | H6 | 112.4° | 111.5° |
| C8 | C9 | H7 | 109.0° | 110.0° |
| C8 | C9 | H8 | 109.0° | 110.0° |
| C12 | C13 | C14 | 119.7° | 120.3° |
| C13 | C12 | C17 | 119.3° | 119.2° |
| C13 | C14 | C15 | 121.3° | 120.0° |
| C13 | C14 | H13 | 119.3° | 119.9° |
| C12 | C17 | C16 | 119.4° | 120.5° |
| C12 | C17 | H16 | 120.3° | 119.7° |
| C14 | C15 | C16 | 120.2° | 119.8° |
| C15 | C14 | H13 | 119.3° | 120.0° |
| C14 | C15 | H14 | 119.9° | 120.1° |
| C9 | C10 | C11 | 112.2° | 106.6° |
| C10 | C9 | H7 | 109.0° | 110.0° |
| C10 | C9 | H8 | 109.0° | 110.1° |
| C9 | C10 | H9 | 108.7° | 110.0° |
| C9 | C10 | H10 | 108.8° | 110.0° |
| C11 | C10 | H9 | 108.8° | 110.0° |
| C11 | C10 | H10 | 108.8° | 110.1° |
| C10 | C11 | H11 | 111.2° | 110.5° |
| C10 | C11 | H12 | 111.1° | 110.5° |
| C17 | C16 | C15 | 120.0° | 120.3° |
| C17 | C16 | S | 123.9° | 119.9° |
| C16 | C17 | H16 | 120.3° | 119.8° |
| C15 | C16 | S | 116.1° | 119.9° |
| C16 | C15 | H14 | 119.9° | 120.1° |
| C16 | S | N1 | 107.2° | 107.2° |
| C16 | S | O2 | 109.0° | 106.4° |
| C16 | S | O1 | 107.8° | 106.4° |
| N1 | S | O2 | 107.2° | 106.4° |
| N1 | S | O1 | 107.5° | 106.4° |
| S | N1 | H3 | 109.5° | 120.0° |
| S | N1 | H4 | 109.4° | 120.1° |
| O2 | S | O1 | 117.7° | 123.1° |
| H3 | N1 | H4 | 109.4° | 120.0° |
| H7 | C9 | H8 | 109.5° | 110.1° |
| H9 | C10 | H10 | 109.5° | 110.0° |
| 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° | 179.9° |
| C4 | C3 | C2 | O | 179.7° | 180.0° |
| C3 | C4 | C5 | H1 | 180.0° | 179.8° |
| C4 | C3 | C2 | C1 | 1.7° | 0.5° |
| C3 | C4 | C5 | C6 | 165.6° | 179.8° |
| C3 | C4 | C5 | C | 3.0° | 0.1° |
| C3 | C2 | O | C1 | 178.0° | 179.5° |
| C2 | C3 | C4 | C5 | 1.4° | 0.1° |
| C3 | C2 | C1 | C | 2.6° | 0.7° |
| C2 | C3 | C4 | H1 | 178.6° | 179.7° |
| C3 | C2 | O | H18 | 180.0° | 90.0° |
| C3 | C2 | C1 | H19 | 177.4° | 180.0° |
| O | C2 | C1 | C | 175.5° | 179.8° |
| O | C2 | C3 | H17 | 0.3° | 0.1° |
| O | C2 | C1 | H19 | 4.5° | 0.5° |
| C4 | C5 | C6 | C | 166.8° | 179.9° |
| C4 | C5 | C6 | C7 | 117.5° | 100.0° |
| C4 | C5 | C6 | N | 109.4° | 19.7° |
| C4 | C5 | C | C1 | 7.5° | 0.1° |
| C4 | C5 | C | CL | 157.5° | 179.9° |
| C4 | C5 | C6 | H2 | 5.2° | 139.9° |
| C5 | C4 | C3 | H17 | 178.6° | 180.0° |
| C2 | C1 | C | C5 | 7.4° | 0.5° |
| C2 | C1 | C | H19 | 180.0° | 179.3° |
| C2 | C1 | C | CL | 158.9° | 179.5° |
| C1 | C2 | C3 | H17 | 178.3° | 179.6° |
| C1 | C2 | O | H18 | 1.9° | 89.5° |
| C5 | C6 | C7 | N | 136.7° | 119.9° |
| C5 | C6 | C7 | H2 | 112.2° | 120.2° |
| C5 | C6 | N | H2 | 114.0° | 120.2° |
| C6 | C5 | C | C1 | 159.0° | 180.0° |
| C6 | C5 | C | CL | 36.0° | 0.0° |
| C5 | C6 | C7 | C8 | 175.4° | 178.3° |
| C5 | C6 | C7 | C11 | 60.7° | 63.8° |
| C5 | C6 | N | C13 | 168.9° | 167.9° |
| C6 | C5 | C4 | H1 | 14.4° | 0.0° |
| C5 | C6 | C7 | H5 | 58.9° | 59.0° |
| C5 | C6 | N | H15 | 69.2° | 12.1° |
| C | C5 | C6 | C7 | 49.2° | 79.9° |
| C | C5 | C6 | N | 83.8° | 160.4° |
| C5 | C | C1 | CL | 166.3° | 180.0° |
| C | C5 | C4 | H1 | 177.0° | 179.9° |
| C | C5 | C6 | H2 | 161.6° | 40.2° |
| C5 | C | C1 | H19 | 172.6° | 179.8° |
| C7 | C6 | N | H2 | 110.6° | 119.9° |
| C6 | C7 | C8 | C11 | 131.0° | 118.9° |
| C6 | C7 | C8 | H5 | 116.7° | 122.7° |
| C6 | C7 | C11 | H5 | 119.6° | 122.5° |
| C7 | C6 | N | C13 | 33.6° | 48.0° |
| C6 | C7 | C8 | C12 | 44.0° | 41.0° |
| C6 | C7 | C8 | C9 | 156.0° | 156.9° |
| C6 | C7 | C11 | C10 | 153.4° | 157.2° |
| C6 | C7 | C8 | H6 | 83.9° | 83.3° |
| C6 | C7 | C11 | H11 | 34.5° | 38.6° |
| C6 | C7 | C11 | H12 | 87.7° | 84.2° |
| C7 | C6 | N | H15 | 155.5° | 132.0° |
| N | C6 | C7 | C8 | 47.9° | 58.4° |
| N | C6 | C7 | C11 | 76.0° | 56.1° |
| C6 | N | C13 | H15 | 121.9° | 180.0° |
| C6 | N | C13 | C12 | 13.6° | 19.0° |
| C6 | N | C13 | C14 | 172.1° | 161.0° |
| N | C6 | C7 | H5 | 164.4° | 178.9° |
| CL | C | C1 | H19 | 21.1° | 0.2° |
| C8 | C7 | C11 | H5 | 112.2° | 118.1° |
| C7 | C8 | C12 | C9 | 110.1° | 113.6° |
| C7 | C8 | C12 | H6 | 127.4° | 124.2° |
| C7 | C8 | C9 | H6 | 119.5° | 119.4° |
| C7 | C8 | C12 | C13 | 23.2° | 12.0° |
| C7 | C8 | C12 | C17 | 157.1° | 168.0° |
| C7 | C8 | C9 | C10 | 16.1° | 23.7° |
| C8 | C7 | C11 | C10 | 25.2° | 37.8° |
| C8 | C7 | C6 | H2 | 63.2° | 61.5° |
| C7 | C8 | C9 | H7 | 104.1° | 95.5° |
| C7 | C8 | C9 | H8 | 136.4° | 143.0° |
| C8 | C7 | C11 | H11 | 93.7° | 80.8° |
| C8 | C7 | C11 | H12 | 144.1° | 156.4° |
| C11 | C7 | C8 | C12 | 87.0° | 77.9° |
| C11 | C7 | C8 | C9 | 25.0° | 38.0° |
| C7 | C11 | C10 | C9 | 16.2° | 23.0° |
| C7 | C11 | C10 | H11 | 118.9° | 118.6° |
| C7 | C11 | C10 | H12 | 118.9° | 118.5° |
| C11 | C7 | C6 | H2 | 172.8° | 176.0° |
| C11 | C7 | C8 | H6 | 145.1° | 157.9° |
| C7 | C11 | C10 | H9 | 104.2° | 96.3° |
| C7 | C11 | C10 | H10 | 136.6° | 142.3° |
| C7 | C11 | H11 | H12 | 123.1° | 122.7° |
| N | C13 | C12 | C8 | 7.6° | 0.0° |
| N | C13 | C12 | C14 | 174.2° | 179.9° |
| N | C13 | C12 | C17 | 172.7° | 180.0° |
| N | C13 | C14 | C15 | 172.9° | 180.0° |
| C13 | N | C6 | H2 | 77.0° | 71.9° |
| N | C13 | C14 | H13 | 7.1° | 0.1° |
| C12 | C8 | C9 | H6 | 122.6° | 121.9° |
| C8 | C12 | C13 | C17 | 179.7° | 180.0° |
| C8 | C12 | C13 | C14 | 178.2° | 180.0° |
| C12 | C8 | C9 | C10 | 101.8° | 95.0° |
| C8 | C12 | C17 | C16 | 180.0° | 180.0° |
| C12 | C8 | C7 | H5 | 160.7° | 163.6° |
| C12 | C8 | C9 | H7 | 138.0° | 145.8° |
| C12 | C8 | C9 | H8 | 18.5° | 24.3° |
| C8 | C12 | C17 | H16 | 0.0° | 0.0° |
| C9 | C8 | C12 | C13 | 133.3° | 125.6° |
| C9 | C8 | C12 | C17 | 47.1° | 54.4° |
| C8 | C9 | C10 | H7 | 120.3° | 119.2° |
| C8 | C9 | C10 | H8 | 120.3° | 119.3° |
| C8 | C9 | C10 | C11 | 0.1° | 0.4° |
| C9 | C8 | C7 | H5 | 87.3° | 80.4° |
| C8 | C9 | H7 | H8 | 119.2° | 121.5° |
| C8 | C9 | C10 | H9 | 120.5° | 119.7° |
| C8 | C9 | C10 | H10 | 120.3° | 119.0° |
| C12 | C13 | C14 | C15 | 1.5° | 0.1° |
| C13 | C12 | C17 | C16 | 0.3° | 0.1° |
| C13 | C12 | C8 | H6 | 104.3° | 112.2° |
| C12 | C13 | C14 | H13 | 178.6° | 180.0° |
| C12 | C13 | N | H15 | 135.5° | 161.0° |
| C13 | C12 | C17 | H16 | 179.7° | 180.0° |
| C14 | C13 | C12 | C17 | 1.5° | 0.1° |
| C13 | C14 | C15 | H13 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.5° | 0.0° |
| C13 | C14 | C15 | H14 | 179.5° | 179.9° |
| C14 | C13 | N | H15 | 50.3° | 19.0° |
| C12 | C17 | C16 | H16 | 180.0° | 180.0° |
| C12 | C17 | C16 | C15 | 2.3° | 0.0° |
| C12 | C17 | C16 | S | 176.5° | 179.9° |
| C17 | C12 | C8 | H6 | 75.4° | 67.8° |
| C14 | C15 | C16 | C17 | 2.4° | 0.0° |
| C14 | C15 | C16 | H14 | 180.0° | 179.9° |
| C14 | C15 | C16 | S | 176.4° | 179.9° |
| C9 | C10 | C11 | H9 | 120.4° | 119.3° |
| C9 | C10 | C11 | H10 | 120.4° | 119.3° |
| C10 | C9 | C8 | H6 | 135.7° | 143.1° |
| C10 | C9 | H7 | H8 | 119.1° | 121.5° |
| C9 | C10 | H9 | H10 | 118.7° | 121.3° |
| C9 | C10 | C11 | H11 | 102.7° | 95.6° |
| C9 | C10 | C11 | H12 | 135.1° | 141.6° |
| C10 | C11 | C7 | H5 | 87.0° | 80.3° |
| C11 | C10 | C9 | H7 | 120.2° | 118.9° |
| C11 | C10 | C9 | H8 | 120.4° | 119.7° |
| C11 | C10 | H9 | H10 | 118.8° | 121.5° |
| C10 | C11 | H11 | H12 | 123.2° | 122.8° |
| C17 | C16 | C15 | S | 178.9° | 180.0° |
| C17 | C16 | S | N1 | 132.1° | 90.0° |
| C17 | C16 | S | O2 | 16.4° | 156.5° |
| C17 | C16 | S | O1 | 112.4° | 23.6° |
| C17 | C16 | C15 | H14 | 177.6° | 179.9° |
| C15 | C16 | S | N1 | 49.1° | 90.0° |
| C15 | C16 | S | O2 | 164.8° | 23.6° |
| C15 | C16 | S | O1 | 66.4° | 156.5° |
| C16 | C15 | C14 | H13 | 179.4° | 180.0° |
| C15 | C16 | C17 | H16 | 177.7° | 180.0° |
| C16 | S | N1 | O2 | 116.9° | 113.5° |
| C16 | S | N1 | O1 | 115.7° | 113.5° |
| C16 | S | O2 | O1 | 123.1° | 122.9° |
| C16 | S | N1 | H3 | 180.0° | 120.0° |
| C16 | S | N1 | H4 | 60.0° | 60.0° |
| S | C16 | C15 | H14 | 3.5° | 0.1° |
| S | C16 | C17 | H16 | 3.5° | 0.0° |
| N1 | S | O2 | O1 | 121.2° | 123.0° |
| S | N1 | H3 | H4 | 120.0° | 179.9° |
| O2 | S | N1 | H3 | 63.1° | 6.5° |
| O2 | S | N1 | H4 | 56.9° | 173.6° |
| O1 | S | N1 | H3 | 64.3° | 126.4° |
| O1 | S | N1 | H4 | 175.7° | 53.5° |
| H1 | C4 | C3 | H17 | 1.4° | 0.2° |
| H2 | C6 | C7 | H5 | 53.3° | 61.2° |
| H2 | C6 | N | H15 | 44.8° | 108.1° |
| H5 | C7 | C8 | H6 | 32.8° | 39.4° |
| H5 | C7 | C11 | H11 | 154.1° | 161.1° |
| H5 | C7 | C11 | H12 | 31.9° | 38.3° |
| H6 | C8 | C9 | H7 | 15.4° | 23.9° |
| H6 | C8 | C9 | H8 | 104.1° | 97.6° |
| H7 | C9 | C10 | H9 | 0.2° | 0.4° |
| H7 | C9 | C10 | H10 | 119.4° | 121.8° |
| H8 | C9 | C10 | H9 | 119.2° | 121.0° |
| H8 | C9 | C10 | H10 | 0.0° | 0.3° |
| H9 | C10 | C11 | H11 | 136.9° | 145.1° |
| H9 | C10 | C11 | H12 | 14.7° | 22.3° |
| H10 | C10 | C11 | H11 | 17.7° | 23.7° |
| H10 | C10 | C11 | H12 | 104.5° | 99.1° |
| H13 | C14 | C15 | H14 | 0.5° | 0.0° |
