Obsolete: L9K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | S | doub | 1.42Å | 1.43Å | |
| C | S | sing | 1.81Å | 1.75Å | |
| S | C1 | sing | 1.76Å | 1.77Å | |
| S | O | doub | 1.42Å | 1.43Å | |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.48Å | |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| N4 | C20 | doub | 1.30Å | 1.33Å | Aromatic |
| N4 | N3 | sing | 1.29Å | 1.40Å | Aromatic |
| C7 | C20 | sing | 1.47Å | 1.28Å | |
| C7 | C8 | doub | 1.37Å | 1.38Å | |
| C20 | N2 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | N | sing | 1.38Å | 1.41Å | |
| N3 | C19 | doub | 1.31Å | 1.31Å | Aromatic |
| N2 | C19 | sing | 1.35Å | 1.34Å | Aromatic |
| N2 | C9 | sing | 1.38Å | 1.04Å | |
| N | C9 | sing | 1.39Å | 1.30Å | |
| C9 | N1 | doub | 1.30Å | 1.37Å | |
| N1 | C10 | sing | 1.46Å | 1.45Å | |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.49Å | |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C15 | sing | 1.40Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.47Å | 1.50Å | Aromatic |
| C15 | O2 | sing | 1.35Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.34Å | 1.50Å | Aromatic |
| O2 | C16 | sing | 1.34Å | 1.47Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.08Å | 1.08Å | |
| C5 | H15 | sing | 1.08Å | 1.08Å | |
| N | H16 | sing | 0.97Å | 1.00Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | S | C | 108.5° | 110.5° |
| O1 | S | C1 | 108.3° | 104.3° |
| O1 | S | O | 118.2° | 121.1° |
| C | S | C1 | 104.3° | 104.4° |
| C | S | O | 108.5° | 110.5° |
| S | C | H11 | 109.5° | 109.4° |
| S | C | H12 | 109.5° | 109.5° |
| S | C | H13 | 109.5° | 109.4° |
| C1 | S | O | 108.3° | 104.3° |
| S | C1 | C6 | 119.7° | 119.9° |
| S | C1 | C2 | 119.3° | 119.9° |
| C5 | C6 | C1 | 119.2° | 120.1° |
| C6 | C5 | C4 | 120.7° | 119.8° |
| C5 | C6 | H14 | 120.4° | 119.9° |
| C6 | C5 | H15 | 119.6° | 120.1° |
| C6 | C1 | C2 | 120.9° | 120.3° |
| C1 | C6 | H14 | 120.4° | 119.9° |
| C5 | C4 | C7 | 120.8° | 120.1° |
| C5 | C4 | C3 | 118.6° | 119.7° |
| C4 | C5 | H15 | 119.6° | 120.1° |
| C1 | C2 | C3 | 119.6° | 120.1° |
| C1 | C2 | H1 | 120.2° | 119.9° |
| C7 | C4 | C3 | 120.6° | 120.2° |
| C4 | C7 | C20 | 122.3° | 122.0° |
| C4 | C7 | C8 | 121.8° | 122.0° |
| C4 | C3 | C2 | 121.0° | 119.9° |
| C4 | C3 | H2 | 119.5° | 120.0° |
| C3 | C2 | H1 | 120.2° | 119.9° |
| C2 | C3 | H2 | 119.5° | 120.1° |
| C20 | N4 | N3 | 106.8° | 109.6° |
| N4 | C20 | C7 | 136.0° | 133.1° |
| N4 | C20 | N2 | 108.7° | 106.9° |
| N4 | N3 | C19 | 107.4° | 110.4° |
| C20 | C7 | C8 | 115.9° | 115.9° |
| C7 | C20 | N2 | 115.1° | 119.9° |
| C7 | C8 | N | 120.2° | 120.5° |
| C7 | C8 | H3 | 119.9° | 119.7° |
| C20 | N2 | C19 | 106.3° | 106.0° |
| C20 | N2 | C9 | 130.7° | 120.0° |
| C8 | N | C9 | 113.7° | 120.5° |
| N | C8 | H3 | 119.9° | 119.8° |
| C8 | N | H16 | 123.1° | 119.7° |
| N3 | C19 | N2 | 110.8° | 107.1° |
| N3 | C19 | H10 | 124.6° | 126.5° |
| C19 | N2 | C9 | 121.6° | 134.0° |
| N2 | C19 | H10 | 124.6° | 126.4° |
| N2 | C9 | N | 121.0° | 115.5° |
| N2 | C9 | N1 | 113.5° | 122.2° |
| N | C9 | N1 | 121.1° | 122.2° |
| C9 | N | H16 | 123.2° | 119.8° |
| C9 | N1 | C10 | 126.8° | 120.0° |
| N1 | C10 | C11 | 111.5° | 109.5° |
| N1 | C10 | H4 | 109.0° | 109.4° |
| N1 | C10 | H5 | 109.0° | 109.5° |
| C13 | C12 | C11 | 121.2° | 120.2° |
| C12 | C13 | C14 | 120.4° | 120.7° |
| C13 | C12 | H6 | 119.4° | 119.9° |
| C12 | C13 | H7 | 119.8° | 119.7° |
| C12 | C11 | C10 | 120.6° | 120.2° |
| C12 | C11 | C18 | 118.5° | 119.6° |
| C11 | C12 | H6 | 119.4° | 119.9° |
| C10 | C11 | C18 | 120.7° | 120.2° |
| C11 | C10 | H4 | 109.0° | 109.5° |
| C11 | C10 | H5 | 108.9° | 109.5° |
| C13 | C14 | C15 | 117.6° | 119.9° |
| C14 | C13 | H7 | 119.8° | 119.6° |
| C13 | C14 | H8 | 121.2° | 120.1° |
| C11 | C18 | C15 | 119.4° | 120.2° |
| C11 | C18 | C17 | 128.6° | 134.3° |
| C14 | C15 | C18 | 122.8° | 119.3° |
| C14 | C15 | O2 | 127.7° | 133.4° |
| C15 | C14 | H8 | 121.2° | 120.0° |
| C15 | C18 | C17 | 112.0° | 105.5° |
| C18 | C15 | O2 | 109.5° | 107.3° |
| C18 | C17 | C16 | 101.1° | 106.1° |
| C18 | C17 | H17 | 129.5° | 126.9° |
| C15 | O2 | C16 | 108.7° | 110.9° |
| C17 | C16 | O2 | 108.6° | 110.2° |
| C17 | C16 | H9 | 125.7° | 124.9° |
| C16 | C17 | H17 | 129.5° | 126.9° |
| O2 | C16 | H9 | 125.7° | 124.9° |
| H4 | C10 | H5 | 109.5° | 109.5° |
| H11 | C | H12 | 109.5° | 109.5° |
| H11 | C | H13 | 109.5° | 109.5° |
| H12 | C | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S | C | C1 | 115.2° | 111.6° |
| O1 | S | C | O | 129.6° | 136.8° |
| O1 | S | C1 | O | 129.2° | 127.9° |
| O1 | S | C1 | C6 | 10.3° | 26.3° |
| O1 | S | C1 | C2 | 172.4° | 153.9° |
| O1 | S | C | H11 | 180.0° | 68.3° |
| O1 | S | C | H12 | 60.0° | 171.7° |
| O1 | S | C | H13 | 60.0° | 51.6° |
| C | S | C1 | O | 115.3° | 116.0° |
| C | S | C1 | C6 | 105.2° | 89.7° |
| C | S | C1 | C2 | 72.2° | 90.0° |
| S | C | H11 | H12 | 120.0° | 120.0° |
| S | C | H11 | H13 | 120.0° | 119.9° |
| S | C | H12 | H13 | 120.0° | 120.0° |
| S | C1 | C6 | C5 | 178.3° | 179.7° |
| S | C1 | C6 | C2 | 177.3° | 179.7° |
| S | C1 | C2 | C3 | 178.4° | 180.0° |
| S | C1 | C2 | H1 | 1.6° | 0.1° |
| C1 | S | C | H11 | 64.8° | 180.0° |
| C1 | S | C | H12 | 55.2° | 60.0° |
| C1 | S | C | H13 | 175.2° | 60.0° |
| S | C1 | C6 | H14 | 1.7° | 0.3° |
| O | S | C1 | C6 | 139.5° | 154.2° |
| O | S | C1 | C2 | 43.1° | 26.0° |
| O | S | C | H11 | 50.4° | 68.4° |
| O | S | C | H12 | 170.4° | 51.6° |
| O | S | C | H13 | 69.6° | 171.6° |
| C5 | C6 | C1 | H14 | 180.0° | 179.4° |
| C6 | C5 | C4 | H15 | 180.0° | 179.5° |
| C5 | C6 | C1 | C2 | 0.9° | 0.0° |
| C6 | C5 | C4 | C7 | 177.0° | 180.0° |
| C6 | C5 | C4 | C3 | 2.5° | 0.8° |
| C1 | C6 | C5 | C4 | 1.7° | 0.5° |
| C6 | C1 | C2 | C3 | 1.0° | 0.3° |
| C6 | C1 | C2 | H1 | 179.0° | 179.7° |
| C1 | C6 | C5 | H15 | 178.3° | 180.0° |
| C5 | C4 | C7 | C3 | 179.5° | 179.2° |
| C5 | C4 | C3 | C2 | 2.6° | 0.5° |
| C5 | C4 | C7 | C20 | 45.4° | 115.0° |
| C5 | C4 | C7 | C8 | 133.8° | 65.3° |
| C5 | C4 | C3 | H2 | 177.4° | 179.4° |
| C4 | C5 | C6 | H14 | 178.3° | 180.0° |
| C1 | C2 | C3 | C4 | 1.9° | 0.0° |
| C1 | C2 | C3 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | H2 | 178.1° | 179.9° |
| C2 | C1 | C6 | H14 | 179.1° | 179.5° |
| C7 | C4 | C3 | C2 | 177.0° | 179.8° |
| C4 | C7 | C20 | N4 | 0.5° | 10.4° |
| C4 | C7 | C20 | C8 | 179.2° | 179.7° |
| C4 | C7 | C20 | N2 | 174.9° | 169.6° |
| C4 | C7 | C8 | N | 174.7° | 178.4° |
| C7 | C4 | C3 | H2 | 3.0° | 0.2° |
| C4 | C7 | C8 | H3 | 5.3° | 1.6° |
| C7 | C4 | C5 | H15 | 2.9° | 0.5° |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| C3 | C4 | C7 | C20 | 135.1° | 65.8° |
| C3 | C4 | C7 | C8 | 45.7° | 113.9° |
| C4 | C3 | C2 | H1 | 178.1° | 179.9° |
| C3 | C4 | C5 | H15 | 177.5° | 179.7° |
| N4 | C20 | C7 | N2 | 174.4° | 179.9° |
| N4 | C20 | C7 | C8 | 178.7° | 169.9° |
| C20 | N4 | N3 | C19 | 0.8° | 0.1° |
| N4 | C20 | N2 | C19 | 2.9° | 0.1° |
| N4 | C20 | N2 | C9 | 169.0° | 179.7° |
| N3 | N4 | C20 | C7 | 176.9° | 179.8° |
| N3 | N4 | C20 | N2 | 2.2° | 0.1° |
| N4 | N3 | C19 | N2 | 1.1° | 0.0° |
| N4 | N3 | C19 | H10 | 178.9° | 179.9° |
| C20 | C7 | C8 | N | 4.5° | 1.8° |
| C7 | C20 | N2 | C19 | 178.8° | 179.8° |
| C7 | C20 | N2 | C9 | 15.1° | 0.4° |
| C20 | C7 | C8 | H3 | 175.5° | 178.2° |
| C8 | C7 | C20 | N2 | 4.3° | 10.2° |
| C7 | C8 | N | H3 | 180.0° | 180.0° |
| C7 | C8 | N | C9 | 10.6° | 24.3° |
| C7 | C8 | N | H16 | 169.4° | 155.7° |
| C20 | N2 | C19 | N3 | 2.4° | 0.1° |
| C20 | N2 | C19 | C9 | 167.7° | 179.8° |
| C20 | N2 | C9 | N | 23.3° | 20.7° |
| C20 | N2 | C9 | N1 | 179.8° | 159.3° |
| C20 | N2 | C19 | H10 | 177.6° | 179.9° |
| C8 | N | C9 | N2 | 19.3° | 33.6° |
| C8 | N | C9 | H16 | 180.0° | 180.0° |
| C8 | N | C9 | N1 | 174.5° | 146.5° |
| N3 | C19 | N2 | H10 | 180.0° | 179.9° |
| N3 | C19 | N2 | C9 | 170.1° | 179.7° |
| C19 | N2 | C9 | N | 172.4° | 159.0° |
| C19 | N2 | C9 | N1 | 15.4° | 20.9° |
| N2 | C9 | N | N1 | 155.2° | 180.0° |
| N2 | C9 | N1 | C10 | 169.5° | 180.0° |
| C9 | N2 | C19 | H10 | 9.9° | 0.4° |
| N2 | C9 | N | H16 | 160.6° | 146.4° |
| N | C9 | N1 | C10 | 12.6° | 0.1° |
| C9 | N | C8 | H3 | 169.4° | 155.7° |
| C9 | N1 | C10 | C11 | 29.5° | 115.0° |
| C9 | N1 | C10 | H4 | 149.8° | 5.0° |
| C9 | N1 | C10 | H5 | 90.8° | 125.0° |
| N1 | C9 | N | H16 | 5.5° | 33.5° |
| N1 | C10 | C11 | C12 | 90.4° | 99.7° |
| N1 | C10 | C11 | H4 | 120.3° | 120.0° |
| N1 | C10 | C11 | H5 | 120.3° | 120.1° |
| N1 | C10 | C11 | C18 | 85.7° | 80.0° |
| N1 | C10 | H4 | H5 | 119.1° | 120.0° |
| C13 | C12 | C11 | H6 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 172.9° | 180.0° |
| C12 | C13 | C14 | H7 | 180.0° | 180.0° |
| C13 | C12 | C11 | C18 | 3.3° | 0.3° |
| C12 | C13 | C14 | C15 | 1.7° | 0.0° |
| C12 | C13 | C14 | H8 | 178.3° | 180.0° |
| C12 | C11 | C10 | C18 | 176.1° | 179.7° |
| C11 | C12 | C13 | C14 | 3.7° | 0.1° |
| C12 | C11 | C18 | C15 | 1.0° | 0.5° |
| C12 | C11 | C18 | C17 | 179.9° | 179.7° |
| C12 | C11 | C10 | H4 | 149.3° | 20.3° |
| C12 | C11 | C10 | H5 | 29.9° | 140.3° |
| C11 | C12 | C13 | H7 | 176.3° | 180.0° |
| C10 | C11 | C18 | C15 | 175.2° | 179.8° |
| C10 | C11 | C18 | C17 | 3.9° | 0.1° |
| C11 | C10 | H4 | H5 | 119.0° | 120.0° |
| C10 | C11 | C12 | H6 | 7.1° | 0.1° |
| C13 | C14 | C15 | H8 | 180.0° | 179.9° |
| C13 | C14 | C15 | C18 | 0.6° | 0.2° |
| C13 | C14 | C15 | O2 | 179.0° | 180.0° |
| C14 | C13 | C12 | H6 | 176.3° | 180.0° |
| C11 | C18 | C15 | C14 | 1.0° | 0.5° |
| C11 | C18 | C15 | C17 | 179.2° | 179.8° |
| C11 | C18 | C15 | O2 | 178.7° | 179.7° |
| C11 | C18 | C17 | C16 | 177.4° | 179.4° |
| C18 | C11 | C10 | H4 | 34.7° | 160.0° |
| C18 | C11 | C10 | H5 | 154.0° | 40.0° |
| C18 | C11 | C12 | H6 | 176.8° | 179.8° |
| C11 | C18 | C17 | H17 | 2.6° | 0.0° |
| C14 | C15 | C18 | O2 | 179.6° | 179.9° |
| C14 | C15 | C18 | C17 | 178.3° | 179.7° |
| C14 | C15 | O2 | C16 | 179.2° | 180.0° |
| C15 | C14 | C13 | H7 | 178.3° | 179.9° |
| C15 | C18 | C17 | C16 | 3.5° | 0.4° |
| C18 | C15 | O2 | C16 | 0.3° | 0.2° |
| C18 | C15 | C14 | H8 | 179.4° | 179.7° |
| C15 | C18 | C17 | H17 | 176.5° | 179.7° |
| C17 | C18 | C15 | O2 | 2.1° | 0.1° |
| C18 | C17 | C16 | H17 | 180.0° | 179.3° |
| C18 | C17 | C16 | O2 | 3.5° | 0.5° |
| C18 | C17 | C16 | H9 | 176.5° | 179.9° |
| C15 | O2 | C16 | C17 | 2.6° | 0.5° |
| O2 | C15 | C14 | H8 | 1.0° | 0.1° |
| C15 | O2 | C16 | H9 | 177.4° | 180.0° |
| C17 | C16 | O2 | H9 | 180.0° | 179.6° |
| O2 | C16 | C17 | H17 | 176.5° | 179.8° |
| H1 | C2 | C3 | H2 | 1.9° | 0.0° |
| H3 | C8 | N | H16 | 10.6° | 24.3° |
| H6 | C12 | C13 | H7 | 3.7° | 0.1° |
| H7 | C13 | C14 | H8 | 1.7° | 0.0° |
| H9 | C16 | C17 | H17 | 3.5° | 0.6° |
| H11 | C | H12 | H13 | 120.0° | 120.1° |
| H14 | C6 | C5 | H15 | 1.7° | 0.6° |
