L9W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | S | doub | 1.42Å | 1.44Å | |
| C | S | sing | 1.81Å | 1.75Å | |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| S | C1 | sing | 1.76Å | 1.77Å | |
| S | O | doub | 1.42Å | 1.43Å | |
| C5 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.48Å | |
| C4 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C10 | sing | 1.46Å | 1.43Å | Aromatic |
| N2 | C10 | doub | 1.32Å | 1.32Å | Aromatic |
| N2 | N3 | sing | 1.29Å | 1.40Å | Aromatic |
| C8 | N | sing | 1.33Å | 1.37Å | Aromatic |
| C10 | N1 | sing | 1.38Å | 1.38Å | Aromatic |
| N3 | C11 | doub | 1.31Å | 1.30Å | Aromatic |
| N | C9 | doub | 1.31Å | 1.33Å | Aromatic |
| N1 | C11 | sing | 1.36Å | 1.36Å | Aromatic |
| N1 | C9 | sing | 1.36Å | 1.36Å | Aromatic |
| C9 | N4 | sing | 1.37Å | 1.35Å | |
| N4 | C12 | sing | 1.46Å | 1.45Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C19 | C20 | sing | 1.55Å | 1.53Å | |
| C19 | C18 | sing | 1.52Å | 1.51Å | |
| C20 | O2 | sing | 1.44Å | 1.46Å | |
| C18 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| O2 | C17 | sing | 1.36Å | 1.38Å | |
| C17 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| N4 | H15 | sing | 0.97Å | 1.00Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | S | C | 108.6° | 110.5° |
| O1 | S | C1 | 108.2° | 104.2° |
| O1 | S | O | 118.1° | 121.0° |
| C | S | C1 | 104.6° | 104.5° |
| C | S | O | 108.4° | 110.6° |
| S | C | H12 | 109.5° | 109.5° |
| S | C | H13 | 109.5° | 109.4° |
| S | C | H14 | 109.5° | 109.5° |
| C5 | C6 | C1 | 119.4° | 120.2° |
| C6 | C5 | C4 | 120.7° | 119.9° |
| C6 | C5 | H3 | 119.6° | 120.1° |
| C5 | C6 | H4 | 120.3° | 119.9° |
| C6 | C1 | S | 119.8° | 119.9° |
| C6 | C1 | C2 | 120.6° | 120.2° |
| C1 | C6 | H4 | 120.3° | 119.9° |
| C1 | S | O | 108.1° | 104.3° |
| S | C1 | C2 | 119.3° | 119.9° |
| C5 | C4 | C7 | 121.1° | 120.2° |
| C5 | C4 | C3 | 118.7° | 119.8° |
| C4 | C5 | H3 | 119.6° | 120.1° |
| C1 | C2 | C3 | 119.6° | 120.2° |
| C1 | C2 | H1 | 120.2° | 119.9° |
| C7 | C4 | C3 | 120.2° | 120.1° |
| C4 | C7 | C8 | 119.9° | 121.2° |
| C4 | C7 | C10 | 123.6° | 121.2° |
| C4 | C3 | C2 | 120.9° | 119.8° |
| C4 | C3 | H2 | 119.5° | 120.1° |
| C3 | C2 | H1 | 120.2° | 120.0° |
| C2 | C3 | H2 | 119.6° | 120.1° |
| C8 | C7 | C10 | 116.5° | 117.7° |
| C7 | C8 | N | 123.3° | 120.1° |
| C7 | C8 | H5 | 118.3° | 119.9° |
| C7 | C10 | N2 | 133.5° | 134.9° |
| C7 | C10 | N1 | 117.9° | 118.0° |
| C10 | N2 | N3 | 107.9° | 109.5° |
| N2 | C10 | N1 | 108.6° | 107.1° |
| N2 | N3 | C11 | 107.2° | 110.4° |
| C8 | N | C9 | 119.3° | 122.8° |
| N | C8 | H5 | 118.4° | 119.9° |
| C10 | N1 | C11 | 105.8° | 105.6° |
| C10 | N1 | C9 | 122.0° | 119.6° |
| N3 | C11 | N1 | 110.6° | 107.4° |
| N3 | C11 | H6 | 124.7° | 126.3° |
| N | C9 | N1 | 121.0° | 121.7° |
| N | C9 | N4 | 119.0° | 119.2° |
| C11 | N1 | C9 | 132.1° | 134.8° |
| N1 | C11 | H6 | 124.7° | 126.3° |
| N1 | C9 | N4 | 119.9° | 119.1° |
| C9 | N4 | C12 | 122.6° | 120.0° |
| C9 | N4 | H15 | 106.1° | 120.0° |
| N4 | C12 | C13 | 113.2° | 109.5° |
| N4 | C12 | H7 | 108.5° | 109.5° |
| N4 | C12 | H8 | 108.5° | 109.5° |
| C12 | N4 | H15 | 106.1° | 120.0° |
| C12 | C13 | C18 | 121.4° | 120.0° |
| C12 | C13 | C14 | 120.5° | 120.0° |
| C13 | C12 | H7 | 108.5° | 109.5° |
| C13 | C12 | H8 | 108.5° | 109.4° |
| C20 | C19 | C18 | 101.8° | 101.9° |
| C19 | C20 | O2 | 108.0° | 102.7° |
| C20 | C19 | H11 | 111.3° | 110.9° |
| C19 | C20 | H16 | 109.8° | 110.8° |
| C20 | C19 | H18 | 111.4° | 110.9° |
| C19 | C20 | H19 | 109.8° | 110.8° |
| C19 | C18 | C13 | 129.8° | 132.2° |
| C19 | C18 | C17 | 110.0° | 107.0° |
| C18 | C19 | H11 | 111.3° | 110.8° |
| C18 | C19 | H18 | 111.4° | 111.1° |
| C20 | O2 | C17 | 108.2° | 109.2° |
| O2 | C20 | H16 | 109.8° | 110.9° |
| O2 | C20 | H19 | 109.9° | 110.6° |
| C13 | C18 | C17 | 120.2° | 120.8° |
| C18 | C13 | C14 | 118.1° | 120.0° |
| C18 | C17 | O2 | 112.0° | 111.2° |
| C18 | C17 | C16 | 121.9° | 118.9° |
| C13 | C14 | C15 | 120.9° | 119.8° |
| C13 | C14 | H17 | 119.6° | 120.1° |
| O2 | C17 | C16 | 126.1° | 129.9° |
| C17 | C16 | C15 | 118.0° | 120.2° |
| C17 | C16 | H10 | 121.0° | 119.9° |
| C14 | C15 | C16 | 120.7° | 120.4° |
| C14 | C15 | H9 | 119.7° | 119.8° |
| C15 | C14 | H17 | 119.5° | 120.1° |
| C16 | C15 | H9 | 119.6° | 119.8° |
| C15 | C16 | H10 | 121.0° | 119.9° |
| H7 | C12 | H8 | 109.5° | 109.5° |
| H11 | C19 | H18 | 109.5° | 110.9° |
| H12 | C | H13 | 109.5° | 109.5° |
| H12 | C | H14 | 109.5° | 109.5° |
| H13 | C | H14 | 109.5° | 109.5° |
| H16 | C20 | H19 | 109.4° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S | C | C1 | 115.4° | 111.6° |
| O1 | S | C | O | 129.4° | 136.7° |
| O1 | S | C1 | C6 | 6.0° | 25.8° |
| O1 | S | C1 | O | 129.0° | 127.8° |
| O1 | S | C1 | C2 | 168.6° | 153.9° |
| O1 | S | C | H12 | 180.0° | 68.4° |
| O1 | S | C | H13 | 60.0° | 171.6° |
| O1 | S | C | H14 | 60.0° | 51.6° |
| C | S | C1 | C6 | 109.7° | 90.3° |
| C | S | C1 | O | 115.3° | 116.1° |
| C | S | C1 | C2 | 75.8° | 90.0° |
| S | C | H12 | H13 | 120.0° | 120.0° |
| S | C | H12 | H14 | 120.0° | 120.0° |
| S | C | H13 | H14 | 120.0° | 120.0° |
| C5 | C6 | C1 | H4 | 180.0° | 180.0° |
| C5 | C6 | C1 | S | 176.4° | 179.7° |
| C6 | C5 | C4 | H3 | 180.0° | 179.9° |
| C5 | C6 | C1 | C2 | 1.9° | 0.0° |
| C6 | C5 | C4 | C7 | 175.6° | 179.9° |
| C6 | C5 | C4 | C3 | 1.6° | 0.1° |
| C6 | C1 | S | C2 | 174.6° | 179.7° |
| C6 | C1 | S | O | 135.0° | 153.6° |
| C1 | C6 | C5 | C4 | 0.2° | 0.1° |
| C6 | C1 | C2 | C3 | 2.7° | 0.1° |
| C6 | C1 | C2 | H1 | 177.3° | 180.0° |
| C1 | C6 | C5 | H3 | 179.8° | 179.9° |
| S | C1 | C2 | C3 | 177.2° | 179.8° |
| S | C1 | C2 | H1 | 2.8° | 0.3° |
| S | C1 | C6 | H4 | 3.6° | 0.2° |
| C1 | S | C | H12 | 64.6° | 180.0° |
| C1 | S | C | H13 | 55.4° | 60.0° |
| C1 | S | C | H14 | 175.4° | 60.0° |
| O | S | C1 | C2 | 39.6° | 26.1° |
| O | S | C | H12 | 50.5° | 68.3° |
| O | S | C | H13 | 170.6° | 51.6° |
| O | S | C | H14 | 69.5° | 171.6° |
| C5 | C4 | C7 | C3 | 177.2° | 180.0° |
| C5 | C4 | C3 | C2 | 0.8° | 0.0° |
| C5 | C4 | C7 | C8 | 129.7° | 115.0° |
| C5 | C4 | C7 | C10 | 53.6° | 64.7° |
| C5 | C4 | C3 | H2 | 179.2° | 180.0° |
| C4 | C5 | C6 | H4 | 179.7° | 180.0° |
| C1 | C2 | C3 | C4 | 1.3° | 0.1° |
| C1 | C2 | C3 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | H2 | 178.7° | 179.9° |
| C2 | C1 | C6 | H4 | 178.1° | 179.9° |
| C7 | C4 | C3 | C2 | 176.4° | 180.0° |
| C4 | C7 | C8 | C10 | 177.0° | 179.7° |
| C4 | C7 | C10 | N2 | 5.0° | 0.0° |
| C4 | C7 | C8 | N | 177.3° | 179.9° |
| C4 | C7 | C10 | N1 | 176.9° | 179.9° |
| C7 | C4 | C3 | H2 | 3.6° | 0.0° |
| C7 | C4 | C5 | H3 | 4.4° | 0.0° |
| C4 | C7 | C8 | H5 | 2.7° | 0.0° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C3 | C4 | C7 | C8 | 47.5° | 65.0° |
| C3 | C4 | C7 | C10 | 129.3° | 115.3° |
| C4 | C3 | C2 | H1 | 178.7° | 180.0° |
| C3 | C4 | C5 | H3 | 178.4° | 179.9° |
| C8 | C7 | C10 | N2 | 178.1° | 179.7° |
| C7 | C8 | N | H5 | 180.0° | 179.9° |
| C8 | C7 | C10 | N1 | 0.0° | 0.3° |
| C7 | C8 | N | C9 | 0.9° | 0.1° |
| C7 | C10 | N2 | N1 | 178.2° | 180.0° |
| C7 | C10 | N2 | N3 | 177.1° | 180.0° |
| C10 | C7 | C8 | N | 0.3° | 0.2° |
| C7 | C10 | N1 | C11 | 177.8° | 180.0° |
| C7 | C10 | N1 | C9 | 1.5° | 0.0° |
| C10 | C7 | C8 | H5 | 179.7° | 179.7° |
| C10 | N2 | N3 | C11 | 1.2° | 0.0° |
| N2 | C10 | N1 | C11 | 0.7° | 0.0° |
| N2 | C10 | N1 | C9 | 177.1° | 180.0° |
| N3 | N2 | C10 | N1 | 1.1° | 0.0° |
| N2 | N3 | C11 | N1 | 0.7° | 0.0° |
| N2 | N3 | C11 | H6 | 179.3° | 180.0° |
| C8 | N | C9 | N1 | 2.4° | 0.3° |
| C8 | N | C9 | N4 | 179.9° | 179.9° |
| C10 | N1 | C11 | N3 | 0.0° | 0.0° |
| C10 | N1 | C9 | N | 2.8° | 0.3° |
| C10 | N1 | C11 | C9 | 175.8° | 180.0° |
| C10 | N1 | C9 | N4 | 179.5° | 180.0° |
| C10 | N1 | C11 | H6 | 180.0° | 180.0° |
| N3 | C11 | N1 | H6 | 180.0° | 180.0° |
| N3 | C11 | N1 | C9 | 175.8° | 180.0° |
| N | C9 | N1 | C11 | 178.0° | 179.7° |
| N | C9 | N1 | N4 | 177.7° | 179.7° |
| N | C9 | N4 | C12 | 0.1° | 0.3° |
| C9 | N | C8 | H5 | 179.1° | 180.0° |
| N | C9 | N4 | H15 | 121.7° | 179.7° |
| C11 | N1 | C9 | N4 | 4.3° | 0.0° |
| N1 | C9 | N4 | C12 | 177.8° | 180.0° |
| C9 | N1 | C11 | H6 | 4.2° | 0.0° |
| N1 | C9 | N4 | H15 | 56.0° | 0.1° |
| C9 | N4 | C12 | H15 | 121.8° | 180.0° |
| C9 | N4 | C12 | C13 | 76.1° | 180.0° |
| C9 | N4 | C12 | H7 | 163.4° | 60.0° |
| C9 | N4 | C12 | H8 | 44.5° | 60.0° |
| N4 | C12 | C13 | H7 | 120.6° | 120.0° |
| N4 | C12 | C13 | H8 | 120.6° | 120.0° |
| N4 | C12 | C13 | C18 | 114.4° | 80.0° |
| N4 | C12 | C13 | C14 | 67.7° | 99.7° |
| N4 | C12 | H7 | H8 | 118.3° | 120.0° |
| C12 | C13 | C18 | C19 | 1.9° | 0.6° |
| C12 | C13 | C18 | C14 | 177.9° | 179.7° |
| C12 | C13 | C18 | C17 | 177.6° | 179.6° |
| C12 | C13 | C14 | C15 | 178.7° | 179.7° |
| C13 | C12 | H7 | H8 | 118.3° | 120.0° |
| C13 | C12 | N4 | H15 | 45.7° | 0.0° |
| C12 | C13 | C14 | H17 | 1.3° | 0.0° |
| C20 | C19 | C18 | H11 | 118.7° | 118.0° |
| C20 | C19 | C18 | H18 | 118.8° | 118.2° |
| C19 | C20 | O2 | H16 | 119.8° | 118.4° |
| C19 | C20 | O2 | H19 | 119.8° | 118.2° |
| C20 | C19 | C18 | C13 | 179.3° | 164.4° |
| C20 | C19 | C18 | C17 | 0.2° | 15.4° |
| C19 | C20 | O2 | C17 | 0.6° | 28.0° |
| C20 | C19 | H11 | H18 | 123.6° | 123.7° |
| C19 | C20 | H16 | H19 | 120.6° | 123.4° |
| C18 | C19 | C20 | O2 | 0.3° | 25.4° |
| C19 | C18 | C13 | C17 | 179.4° | 179.8° |
| C19 | C18 | C13 | C14 | 179.8° | 179.1° |
| C19 | C18 | C17 | O2 | 0.5° | 1.2° |
| C19 | C18 | C17 | C16 | 178.3° | 179.3° |
| C18 | C19 | H11 | H18 | 123.6° | 123.9° |
| C18 | C19 | C20 | H16 | 120.0° | 93.1° |
| C18 | C19 | C20 | H19 | 119.5° | 143.5° |
| C20 | O2 | C17 | C18 | 0.7° | 19.3° |
| C20 | O2 | C17 | C16 | 178.4° | 161.3° |
| O2 | C20 | C19 | H11 | 119.0° | 143.4° |
| O2 | C20 | H16 | H19 | 120.7° | 123.2° |
| O2 | C20 | C19 | H18 | 118.5° | 93.0° |
| C13 | C18 | C17 | O2 | 179.0° | 178.9° |
| C13 | C18 | C17 | C16 | 1.2° | 0.6° |
| C18 | C13 | C14 | C15 | 0.7° | 0.5° |
| C18 | C13 | C12 | H7 | 125.0° | 40.0° |
| C18 | C13 | C12 | H8 | 6.2° | 160.0° |
| C13 | C18 | C19 | H11 | 62.0° | 46.4° |
| C18 | C13 | C14 | H17 | 179.3° | 179.7° |
| C13 | C18 | C19 | H18 | 60.6° | 77.4° |
| C17 | C18 | C13 | C14 | 0.4° | 0.7° |
| C18 | C17 | O2 | C16 | 177.6° | 179.4° |
| C18 | C17 | C16 | C15 | 3.8° | 0.4° |
| C18 | C17 | C16 | H10 | 176.2° | 179.6° |
| C17 | C18 | C19 | H11 | 118.6° | 133.5° |
| C17 | C18 | C19 | H18 | 118.9° | 102.8° |
| C13 | C14 | C15 | H17 | 180.0° | 179.7° |
| C13 | C14 | C15 | C16 | 3.4° | 0.4° |
| C14 | C13 | C12 | H7 | 52.8° | 140.2° |
| C14 | C13 | C12 | H8 | 171.7° | 20.2° |
| C13 | C14 | C15 | H9 | 176.6° | 179.9° |
| O2 | C17 | C16 | C15 | 178.8° | 179.0° |
| O2 | C17 | C16 | H10 | 1.2° | 1.0° |
| C17 | O2 | C20 | H16 | 120.4° | 90.4° |
| C17 | O2 | C20 | H19 | 119.2° | 146.2° |
| C17 | C16 | C15 | C14 | 4.8° | 0.3° |
| C17 | C16 | C15 | H10 | 180.0° | 180.0° |
| C17 | C16 | C15 | H9 | 175.2° | 180.0° |
| C14 | C15 | C16 | H9 | 180.0° | 179.7° |
| C14 | C15 | C16 | H10 | 175.2° | 179.7° |
| C16 | C15 | C14 | H17 | 176.6° | 179.9° |
| H1 | C2 | C3 | H2 | 1.3° | 0.0° |
| H3 | C5 | C6 | H4 | 0.3° | 0.1° |
| H7 | C12 | N4 | H15 | 74.8° | 120.0° |
| H8 | C12 | N4 | H15 | 166.3° | 119.9° |
| H9 | C15 | C16 | H10 | 4.8° | 0.0° |
| H9 | C15 | C14 | H17 | 3.4° | 0.2° |
| H11 | C19 | C20 | H16 | 121.2° | 24.9° |
| H11 | C19 | C20 | H19 | 0.8° | 98.5° |
| H12 | C | H13 | H14 | 120.0° | 120.0° |
| H16 | C20 | C19 | H18 | 1.3° | 148.5° |
| H18 | C19 | C20 | H19 | 121.7° | 25.1° |
