LS3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C6 | doub | 1.22Å | 1.22Å | |
| C6 | N7 | sing | 1.34Å | 1.38Å | |
| C6 | C19 | sing | 1.47Å | 1.50Å | |
| N7 | C8 | sing | 1.39Å | 1.37Å | |
| N7 | H7N | sing | 0.97Å | 1.02Å | |
| C8 | C9 | doub | 1.39Å | 1.48Å | Aromatic |
| C8 | C18 | sing | 1.40Å | 1.45Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.49Å | Aromatic |
| C9 | H91 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | doub | 1.40Å | 1.51Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | sing | 1.48Å | 1.46Å | Aromatic |
| C11 | C17 | sing | 1.39Å | 1.50Å | Aromatic |
| C12 | O13 | sing | 1.35Å | 1.37Å | Aromatic |
| C12 | C16 | doub | 1.36Å | 1.43Å | Aromatic |
| O13 | C14 | sing | 1.34Å | 1.37Å | Aromatic |
| C14 | N15 | doub | 1.30Å | 1.35Å | Aromatic |
| C14 | H141 | sing | 1.08Å | 1.10Å | |
| N15 | C16 | sing | 1.34Å | 1.35Å | Aromatic |
| C16 | H161 | sing | 1.08Å | 1.10Å | |
| C17 | C18 | doub | 1.39Å | 1.48Å | Aromatic |
| C17 | H171 | sing | 1.08Å | 1.10Å | |
| C18 | C19 | sing | 1.48Å | 1.45Å | |
| C19 | C20 | doub | 1.37Å | 1.35Å | |
| C20 | N21 | sing | 1.36Å | 1.48Å | |
| C20 | H201 | sing | 1.08Å | 1.10Å | |
| N21 | C22 | sing | 1.40Å | 1.38Å | |
| N21 | H21N | sing | 0.97Å | 1.02Å | |
| C22 | C23 | doub | 1.38Å | 1.50Å | Aromatic |
| C22 | C32 | sing | 1.39Å | 1.49Å | Aromatic |
| C23 | C24 | sing | 1.40Å | 1.46Å | Aromatic |
| C23 | H231 | sing | 1.08Å | 1.10Å | |
| C24 | C25 | sing | 1.53Å | 1.48Å | |
| C24 | C30 | doub | 1.37Å | 1.47Å | Aromatic |
| C25 | S26 | sing | 1.84Å | 1.79Å | |
| C25 | H251 | sing | 1.09Å | 1.11Å | |
| C25 | H252 | sing | 1.09Å | 1.11Å | |
| S26 | O27 | doub | 1.42Å | 1.44Å | |
| S26 | O28 | doub | 1.42Å | 1.44Å | |
| S26 | C29 | sing | 1.84Å | 1.81Å | |
| C29 | C30 | sing | 1.53Å | 1.49Å | |
| C29 | H291 | sing | 1.09Å | 1.11Å | |
| C29 | H292 | sing | 1.09Å | 1.12Å | |
| C30 | C31 | sing | 1.40Å | 1.48Å | Aromatic |
| C31 | C32 | doub | 1.37Å | 1.48Å | Aromatic |
| C31 | H311 | sing | 1.08Å | 1.10Å | |
| C32 | H321 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C6 | N7 | 126.5° | 126.0° |
| O5 | C6 | C19 | 123.5° | 126.0° |
| N7 | C6 | C19 | 109.9° | 108.1° |
| C6 | N7 | C8 | 110.1° | 111.4° |
| C6 | N7 | H7N | 125.2° | 124.3° |
| C6 | C19 | C18 | 102.4° | 105.0° |
| C6 | C19 | C20 | 129.3° | 127.5° |
| C8 | N7 | H7N | 124.7° | 124.3° |
| N7 | C8 | C9 | 131.1° | 131.6° |
| N7 | C8 | C18 | 108.1° | 109.1° |
| C9 | C8 | C18 | 120.8° | 119.3° |
| C8 | C9 | C10 | 118.6° | 120.3° |
| C8 | C9 | H91 | 120.4° | 119.8° |
| C8 | C18 | C17 | 120.7° | 120.5° |
| C8 | C18 | C19 | 108.9° | 106.3° |
| C10 | C9 | H91 | 121.0° | 119.9° |
| C9 | C10 | C11 | 121.5° | 120.5° |
| C9 | C10 | H101 | 118.9° | 119.7° |
| C11 | C10 | H101 | 119.6° | 119.8° |
| C10 | C11 | C12 | 121.3° | 120.1° |
| C10 | C11 | C17 | 117.1° | 119.8° |
| C12 | C11 | C17 | 121.6° | 120.1° |
| C11 | C12 | O13 | 123.4° | 126.6° |
| C11 | C12 | C16 | 129.1° | 126.6° |
| C11 | C17 | C18 | 121.0° | 119.6° |
| C11 | C17 | H171 | 120.1° | 120.2° |
| O13 | C12 | C16 | 107.5° | 106.8° |
| C12 | O13 | C14 | 105.3° | 107.7° |
| C12 | C16 | N15 | 107.4° | 107.5° |
| C12 | C16 | H161 | 128.6° | 126.3° |
| O13 | C14 | N15 | 111.7° | 109.0° |
| O13 | C14 | H141 | 124.8° | 125.5° |
| N15 | C14 | H141 | 123.5° | 125.5° |
| C14 | N15 | C16 | 107.2° | 108.9° |
| N15 | C16 | H161 | 124.0° | 126.2° |
| C18 | C17 | H171 | 118.9° | 120.2° |
| C17 | C18 | C19 | 130.3° | 133.2° |
| C18 | C19 | C20 | 128.2° | 127.4° |
| C19 | C20 | N21 | 131.8° | 119.9° |
| C19 | C20 | H201 | 108.4° | 120.0° |
| N21 | C20 | H201 | 119.8° | 120.1° |
| C20 | N21 | C22 | 125.8° | 119.9° |
| C20 | N21 | H21N | 106.4° | 120.0° |
| C22 | N21 | H21N | 106.5° | 120.1° |
| N21 | C22 | C23 | 123.7° | 120.3° |
| N21 | C22 | C32 | 117.3° | 120.4° |
| C23 | C22 | C32 | 119.0° | 119.3° |
| C22 | C23 | C24 | 119.7° | 121.2° |
| C22 | C23 | H231 | 121.4° | 119.4° |
| C22 | C32 | C31 | 120.9° | 119.4° |
| C22 | C32 | H321 | 119.8° | 120.3° |
| C24 | C23 | H231 | 118.9° | 119.3° |
| C23 | C24 | C25 | 126.6° | 123.9° |
| C23 | C24 | C30 | 120.9° | 119.2° |
| C25 | C24 | C30 | 112.5° | 116.8° |
| C24 | C25 | S26 | 108.8° | 101.9° |
| C24 | C25 | H251 | 112.5° | 111.0° |
| C24 | C25 | H252 | 112.5° | 110.9° |
| C24 | C30 | C29 | 110.6° | 116.7° |
| C24 | C30 | C31 | 120.7° | 119.3° |
| S26 | C25 | H251 | 112.4° | 111.0° |
| S26 | C25 | H252 | 112.4° | 110.9° |
| C25 | S26 | O27 | 111.7° | 109.4° |
| C25 | S26 | O28 | 106.5° | 109.5° |
| C25 | S26 | C29 | 90.9° | 96.9° |
| H251 | C25 | H252 | 98.0° | 110.9° |
| O27 | S26 | O28 | 120.7° | 119.8° |
| O27 | S26 | C29 | 113.1° | 109.4° |
| O28 | S26 | C29 | 109.7° | 109.4° |
| S26 | C29 | C30 | 109.5° | 101.9° |
| S26 | C29 | H291 | 112.2° | 111.0° |
| S26 | C29 | H292 | 112.2° | 111.0° |
| C30 | C29 | H291 | 112.2° | 110.9° |
| C30 | C29 | H292 | 112.2° | 111.0° |
| C29 | C30 | C31 | 128.6° | 123.9° |
| H291 | C29 | H292 | 98.2° | 110.8° |
| C30 | C31 | C32 | 118.7° | 121.4° |
| C30 | C31 | H311 | 120.6° | 119.3° |
| C32 | C31 | H311 | 120.7° | 119.3° |
| C31 | C32 | H321 | 119.3° | 120.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C6 | N7 | C19 | 179.4° | 179.8° |
| O5 | C6 | N7 | C8 | 175.9° | 180.0° |
| O5 | C6 | N7 | H7N | 4.1° | 0.0° |
| O5 | C6 | C19 | C18 | 172.7° | 179.8° |
| O5 | C6 | C19 | C20 | 9.1° | 0.1° |
| C6 | N7 | C8 | H7N | 180.0° | 180.0° |
| C6 | N7 | C8 | C9 | 179.9° | 180.0° |
| C6 | N7 | C8 | C18 | 1.3° | 0.1° |
| N7 | C6 | C19 | C18 | 6.7° | 0.4° |
| N7 | C6 | C19 | C20 | 171.5° | 179.7° |
| C19 | C6 | N7 | C8 | 3.4° | 0.2° |
| C19 | C6 | N7 | H7N | 176.5° | 179.8° |
| C6 | C19 | C18 | C8 | 7.3° | 0.4° |
| C6 | C19 | C18 | C17 | 172.0° | 180.0° |
| C6 | C19 | C18 | C20 | 178.2° | 179.9° |
| C6 | C19 | C20 | N21 | 15.3° | 0.1° |
| C6 | C19 | C20 | H201 | 164.7° | 180.0° |
| N7 | C8 | C9 | C18 | 178.4° | 179.9° |
| N7 | C8 | C9 | C10 | 177.4° | 180.0° |
| N7 | C8 | C9 | H91 | 2.6° | 0.0° |
| N7 | C8 | C18 | C17 | 173.6° | 180.0° |
| N7 | C8 | C18 | C19 | 5.8° | 0.3° |
| H7N | N7 | C8 | C9 | 0.1° | 0.0° |
| H7N | N7 | C8 | C18 | 178.7° | 179.9° |
| C8 | C9 | C10 | H91 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 3.7° | 0.0° |
| C8 | C9 | C10 | H101 | 176.3° | 180.0° |
| C9 | C8 | C18 | C17 | 5.1° | 0.1° |
| C9 | C8 | C18 | C19 | 175.5° | 179.7° |
| C18 | C8 | C9 | C10 | 1.0° | 0.0° |
| C18 | C8 | C9 | H91 | 179.0° | 179.9° |
| C8 | C18 | C17 | C11 | 4.6° | 0.1° |
| C8 | C18 | C17 | C19 | 179.2° | 179.5° |
| C8 | C18 | C17 | H171 | 175.4° | 180.0° |
| C8 | C18 | C19 | C20 | 170.8° | 179.7° |
| C9 | C10 | C11 | H101 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 178.0° | 180.0° |
| C9 | C10 | C11 | C17 | 4.2° | 0.0° |
| H91 | C9 | C10 | C11 | 176.2° | 180.0° |
| H91 | C9 | C10 | H101 | 3.7° | 0.0° |
| C10 | C11 | C12 | C17 | 177.7° | 180.0° |
| C10 | C11 | C12 | O13 | 29.3° | 140.3° |
| C10 | C11 | C12 | C16 | 151.6° | 40.0° |
| C10 | C11 | C17 | C18 | 0.1° | 0.0° |
| C10 | C11 | C17 | H171 | 179.9° | 180.0° |
| H101 | C10 | C11 | C12 | 2.0° | 0.0° |
| H101 | C10 | C11 | C17 | 175.8° | 180.0° |
| C11 | C12 | O13 | C16 | 179.2° | 179.7° |
| C11 | C12 | O13 | C14 | 170.3° | 180.0° |
| C11 | C12 | C16 | N15 | 174.1° | 179.8° |
| C11 | C12 | C16 | H161 | 5.9° | 0.3° |
| C12 | C11 | C17 | C18 | 177.9° | 179.9° |
| C12 | C11 | C17 | H171 | 2.1° | 0.0° |
| C17 | C11 | C12 | O13 | 148.4° | 39.7° |
| C17 | C11 | C12 | C16 | 30.7° | 140.0° |
| C11 | C17 | C18 | H171 | 180.0° | 179.9° |
| C11 | C17 | C18 | C19 | 176.2° | 179.6° |
| C12 | O13 | C14 | N15 | 10.1° | 0.0° |
| C12 | O13 | C14 | H141 | 169.9° | 180.0° |
| O13 | C12 | C16 | N15 | 5.1° | 0.4° |
| O13 | C12 | C16 | H161 | 174.9° | 180.0° |
| C16 | C12 | O13 | C14 | 9.0° | 0.2° |
| C12 | C16 | N15 | C14 | 1.1° | 0.5° |
| C12 | C16 | N15 | H161 | 180.0° | 179.5° |
| O13 | C14 | N15 | H141 | 180.0° | 179.9° |
| O13 | C14 | N15 | C16 | 7.0° | 0.3° |
| C14 | N15 | C16 | H161 | 178.9° | 180.0° |
| H141 | C14 | N15 | C16 | 173.0° | 179.8° |
| C17 | C18 | C19 | C20 | 9.9° | 0.1° |
| H171 | C17 | C18 | C19 | 3.8° | 0.4° |
| C18 | C19 | C20 | N21 | 167.0° | 180.0° |
| C18 | C19 | C20 | H201 | 13.0° | 0.1° |
| C19 | C20 | N21 | H201 | 180.0° | 179.9° |
| C19 | C20 | N21 | C22 | 168.5° | 179.9° |
| C19 | C20 | N21 | H21N | 43.2° | 0.0° |
| C20 | N21 | C22 | H21N | 125.2° | 180.0° |
| C20 | N21 | C22 | C23 | 44.8° | 179.8° |
| C20 | N21 | C22 | C32 | 135.9° | 0.0° |
| H201 | C20 | N21 | C22 | 11.5° | 0.1° |
| H201 | C20 | N21 | H21N | 136.8° | 179.9° |
| N21 | C22 | C23 | C32 | 179.3° | 179.8° |
| N21 | C22 | C23 | C24 | 179.7° | 179.7° |
| N21 | C22 | C23 | H231 | 0.3° | 0.1° |
| N21 | C22 | C32 | C31 | 179.4° | 180.0° |
| N21 | C22 | C32 | H321 | 0.6° | 0.0° |
| H21N | N21 | C22 | C23 | 80.5° | 0.2° |
| H21N | N21 | C22 | C32 | 98.9° | 180.0° |
| C22 | C23 | C24 | H231 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 178.5° | 179.8° |
| C22 | C23 | C24 | C30 | 3.7° | 0.5° |
| C23 | C22 | C32 | C31 | 0.0° | 0.2° |
| C23 | C22 | C32 | H321 | 179.9° | 179.8° |
| C32 | C22 | C23 | C24 | 1.0° | 0.4° |
| C32 | C22 | C23 | H231 | 179.0° | 179.7° |
| C22 | C32 | C31 | C30 | 1.6° | 0.1° |
| C22 | C32 | C31 | H321 | 180.0° | 180.0° |
| C22 | C32 | C31 | H311 | 178.4° | 180.0° |
| C23 | C24 | C25 | C30 | 178.0° | 179.8° |
| C23 | C24 | C25 | S26 | 155.1° | 164.6° |
| C23 | C24 | C25 | H251 | 79.6° | 46.4° |
| C23 | C24 | C25 | H252 | 29.9° | 77.3° |
| C23 | C24 | C30 | C29 | 172.4° | 179.7° |
| C23 | C24 | C30 | C31 | 5.4° | 0.2° |
| H231 | C23 | C24 | C25 | 1.5° | 0.1° |
| H231 | C23 | C24 | C30 | 176.3° | 179.7° |
| C24 | C25 | S26 | H251 | 125.3° | 118.2° |
| C24 | C25 | S26 | H252 | 125.3° | 118.1° |
| C24 | C25 | H251 | H252 | 118.4° | 123.8° |
| C24 | C25 | S26 | O27 | 141.4° | 92.1° |
| C24 | C25 | S26 | O28 | 84.9° | 134.7° |
| C24 | C25 | S26 | C29 | 26.0° | 21.3° |
| C25 | C24 | C30 | C29 | 5.7° | 0.0° |
| C25 | C24 | C30 | C31 | 176.5° | 180.0° |
| C30 | C24 | C25 | S26 | 22.8° | 15.6° |
| C30 | C24 | C25 | H251 | 102.4° | 133.8° |
| C30 | C24 | C25 | H252 | 148.1° | 102.5° |
| C24 | C30 | C29 | S26 | 13.7° | 15.7° |
| C24 | C30 | C29 | C31 | 177.5° | 179.9° |
| C24 | C30 | C29 | H291 | 111.6° | 133.9° |
| C24 | C30 | C29 | H292 | 138.9° | 102.5° |
| C24 | C30 | C31 | C32 | 4.3° | 0.1° |
| C24 | C30 | C31 | H311 | 175.7° | 180.0° |
| S26 | C25 | H251 | H252 | 118.4° | 123.7° |
| C25 | S26 | O27 | O28 | 126.2° | 127.6° |
| C25 | S26 | O27 | C29 | 100.9° | 105.0° |
| C25 | S26 | O28 | C29 | 97.1° | 105.1° |
| C25 | S26 | C29 | C30 | 22.9° | 21.3° |
| C25 | S26 | C29 | H291 | 102.3° | 139.5° |
| C25 | S26 | C29 | H292 | 148.2° | 96.9° |
| H251 | C25 | S26 | O27 | 16.2° | 26.0° |
| H251 | C25 | S26 | O28 | 149.8° | 107.1° |
| H251 | C25 | S26 | C29 | 99.3° | 139.5° |
| H252 | C25 | S26 | O27 | 93.3° | 149.8° |
| H252 | C25 | S26 | O28 | 40.3° | 16.6° |
| H252 | C25 | S26 | C29 | 151.2° | 96.8° |
| O27 | S26 | O28 | C29 | 134.3° | 127.4° |
| O27 | S26 | C29 | C30 | 137.1° | 92.1° |
| O27 | S26 | C29 | H291 | 11.9° | 26.0° |
| O27 | S26 | C29 | H292 | 97.6° | 149.7° |
| O28 | S26 | C29 | C30 | 85.0° | 134.9° |
| O28 | S26 | C29 | H291 | 149.8° | 107.0° |
| O28 | S26 | C29 | H292 | 40.3° | 16.7° |
| S26 | C29 | C30 | H291 | 125.2° | 118.2° |
| S26 | C29 | C30 | H292 | 125.2° | 118.2° |
| S26 | C29 | H291 | H292 | 118.1° | 123.8° |
| S26 | C29 | C30 | C31 | 163.8° | 164.4° |
| C30 | C29 | H291 | H292 | 118.1° | 123.7° |
| C29 | C30 | C31 | C32 | 173.0° | 180.0° |
| C29 | C30 | C31 | H311 | 7.0° | 0.1° |
| H291 | C29 | C30 | C31 | 70.9° | 46.2° |
| H292 | C29 | C30 | C31 | 38.6° | 77.4° |
| C30 | C31 | C32 | H311 | 180.0° | 179.9° |
| C30 | C31 | C32 | H321 | 178.4° | 179.9° |
| H311 | C31 | C32 | H321 | 1.7° | 0.0° |
