6Y8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | S | doub | 1.42Å | 1.42Å | |
| S | C8 | sing | 1.81Å | 1.66Å | |
| S | O1 | doub | 1.42Å | 1.44Å | |
| S | C7 | sing | 1.76Å | 1.59Å | |
| C9 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.35Å | |
| N1 | C12 | sing | 1.35Å | 1.35Å | Aromatic |
| N1 | N | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.35Å | 1.37Å | Aromatic |
| N | C4 | doub | 1.31Å | 1.34Å | Aromatic |
| C13 | C4 | sing | 1.40Å | 1.43Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.48Å | |
| C4 | C3 | sing | 1.51Å | 1.46Å | |
| C | C1 | sing | 1.53Å | 1.53Å | |
| C14 | N2 | sing | 1.48Å | 1.48Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C3 | C1 | sing | 1.53Å | 1.52Å | |
| C3 | N2 | sing | 1.48Å | 1.48Å | |
| N2 | C15 | sing | 1.39Å | 1.39Å | |
| F | C16 | sing | 1.35Å | 1.34Å | |
| C15 | C16 | doub | 1.40Å | 1.48Å | Aromatic |
| C15 | N4 | sing | 1.33Å | 1.34Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| N4 | C18 | doub | 1.32Å | 1.34Å | Aromatic |
| C17 | N3 | doub | 1.33Å | 1.32Å | Aromatic |
| C18 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C18 | O2 | sing | 1.35Å | 1.35Å | |
| O2 | C19 | sing | 1.43Å | 1.41Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C19 | H3 | sing | 1.09Å | 1.10Å | |
| C19 | H4 | sing | 1.09Å | 1.10Å | |
| C19 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | 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 | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.08Å | 1.08Å | |
| C9 | H18 | sing | 1.08Å | 1.08Å | |
| C6 | H19 | sing | 1.08Å | 1.08Å | |
| C8 | H20 | sing | 1.09Å | 1.10Å | |
| C8 | H21 | sing | 1.09Å | 1.10Å | |
| C8 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | S | C8 | 108.0° | 110.5° |
| O | S | O1 | 115.3° | 121.0° |
| O | S | C7 | 106.1° | 104.3° |
| C8 | S | O1 | 109.5° | 110.5° |
| C8 | S | C7 | 109.3° | 104.5° |
| S | C8 | H20 | 109.5° | 109.4° |
| S | C8 | H21 | 109.5° | 109.4° |
| S | C8 | H22 | 109.5° | 109.5° |
| O1 | S | C7 | 108.4° | 104.3° |
| S | C7 | C9 | 117.4° | 119.9° |
| S | C7 | C6 | 122.4° | 119.9° |
| C7 | C9 | C10 | 119.7° | 120.1° |
| C9 | C7 | C6 | 120.2° | 120.1° |
| C7 | C9 | H18 | 120.2° | 120.0° |
| C9 | C10 | C11 | 119.2° | 120.1° |
| C9 | C10 | H1 | 120.4° | 119.9° |
| C10 | C9 | H18 | 120.1° | 119.9° |
| C7 | C6 | C5 | 121.8° | 119.9° |
| C7 | C6 | H19 | 119.1° | 120.0° |
| C10 | C11 | C5 | 123.8° | 119.9° |
| C11 | C10 | H1 | 120.4° | 120.0° |
| C10 | C11 | H17 | 118.1° | 120.0° |
| C6 | C5 | C11 | 115.3° | 119.9° |
| C6 | C5 | N1 | 125.2° | 120.0° |
| C5 | C6 | H19 | 119.1° | 120.1° |
| C11 | C5 | N1 | 119.4° | 120.1° |
| C5 | C11 | H17 | 118.1° | 120.0° |
| C5 | N1 | C12 | 124.1° | 126.0° |
| C5 | N1 | N | 121.1° | 126.1° |
| C12 | N1 | N | 114.6° | 107.9° |
| N1 | C12 | C13 | 103.9° | 107.7° |
| N1 | C12 | H2 | 128.0° | 126.1° |
| N1 | N | C4 | 103.0° | 108.3° |
| C12 | C13 | C4 | 108.4° | 107.9° |
| C12 | C13 | C14 | 140.4° | 144.0° |
| C13 | C12 | H2 | 128.0° | 126.1° |
| N | C4 | C13 | 110.0° | 108.2° |
| N | C4 | C3 | 138.8° | 143.9° |
| C4 | C13 | C14 | 111.1° | 108.0° |
| C13 | C4 | C3 | 111.2° | 107.9° |
| C13 | C14 | N2 | 100.3° | 105.8° |
| C13 | C14 | H15 | 111.7° | 110.2° |
| C13 | C14 | H16 | 111.7° | 110.2° |
| C4 | C3 | C1 | 111.9° | 110.2° |
| C4 | C3 | N2 | 101.4° | 105.8° |
| C4 | C3 | H7 | 111.7° | 110.2° |
| C | C1 | C2 | 111.0° | 109.5° |
| C | C1 | C3 | 113.7° | 109.5° |
| C | C1 | H8 | 107.2° | 109.5° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C | H13 | 109.5° | 109.5° |
| C1 | C | H14 | 109.4° | 109.5° |
| C14 | N2 | C3 | 114.9° | 104.1° |
| C14 | N2 | C15 | 124.7° | 111.0° |
| N2 | C14 | H15 | 111.7° | 110.1° |
| N2 | C14 | H16 | 111.7° | 110.2° |
| C2 | C1 | C3 | 110.0° | 109.4° |
| C2 | C1 | H8 | 107.2° | 109.5° |
| C1 | C2 | H9 | 109.5° | 109.5° |
| C1 | C2 | H10 | 109.5° | 109.4° |
| C1 | C2 | H11 | 109.5° | 109.5° |
| C1 | C3 | N2 | 109.4° | 110.2° |
| C1 | C3 | H7 | 110.8° | 110.1° |
| C3 | C1 | H8 | 107.3° | 109.4° |
| C3 | N2 | C15 | 119.5° | 111.0° |
| N2 | C3 | H7 | 111.4° | 110.2° |
| N2 | C15 | C16 | 124.4° | 120.5° |
| N2 | C15 | N4 | 117.2° | 120.5° |
| F | C16 | C15 | 124.9° | 120.8° |
| F | C16 | C17 | 117.3° | 120.8° |
| C16 | C15 | N4 | 118.1° | 119.0° |
| C15 | C16 | C17 | 117.8° | 118.4° |
| C15 | N4 | C18 | 119.7° | 120.6° |
| C16 | C17 | N3 | 119.8° | 119.3° |
| C16 | C17 | H6 | 120.1° | 120.4° |
| N4 | C18 | N3 | 122.7° | 121.7° |
| N4 | C18 | O2 | 119.8° | 119.1° |
| C17 | N3 | C18 | 121.9° | 121.0° |
| N3 | C17 | H6 | 120.1° | 120.3° |
| N3 | C18 | O2 | 117.5° | 119.1° |
| C18 | O2 | C19 | 119.1° | 117.0° |
| O2 | C19 | H3 | 109.5° | 109.5° |
| O2 | C19 | H4 | 109.4° | 109.4° |
| O2 | C19 | H5 | 109.4° | 109.5° |
| H3 | C19 | H4 | 109.5° | 109.4° |
| H3 | C19 | H5 | 109.5° | 109.5° |
| H4 | C19 | H5 | 109.5° | 109.5° |
| H9 | C2 | H10 | 109.5° | 109.5° |
| H9 | C2 | H11 | 109.5° | 109.5° |
| H10 | C2 | H11 | 109.4° | 109.5° |
| H12 | C | H13 | 109.4° | 109.5° |
| H12 | C | H14 | 109.5° | 109.5° |
| H13 | C | H14 | 109.5° | 109.5° |
| H15 | C14 | H16 | 109.5° | 110.3° |
| H20 | C8 | H21 | 109.5° | 109.5° |
| H20 | C8 | H22 | 109.5° | 109.5° |
| H21 | C8 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | S | C8 | O1 | 126.3° | 136.7° |
| O | S | C8 | C7 | 115.1° | 111.6° |
| O | S | O1 | C7 | 118.8° | 116.8° |
| O | S | C7 | C9 | 39.4° | 154.0° |
| O | S | C7 | C6 | 140.3° | 26.0° |
| O | S | C8 | H20 | 180.0° | 171.6° |
| O | S | C8 | H21 | 60.0° | 51.7° |
| O | S | C8 | H22 | 60.0° | 68.4° |
| C8 | S | O1 | C7 | 119.2° | 111.8° |
| C8 | S | C7 | C9 | 76.9° | 90.0° |
| C8 | S | C7 | C6 | 103.4° | 90.0° |
| S | C8 | H20 | H21 | 120.0° | 119.9° |
| S | C8 | H20 | H22 | 120.0° | 120.0° |
| S | C8 | H21 | H22 | 120.0° | 120.0° |
| O1 | S | C7 | C9 | 163.8° | 26.1° |
| O1 | S | C7 | C6 | 15.9° | 153.9° |
| O1 | S | C8 | H20 | 53.7° | 51.7° |
| O1 | S | C8 | H21 | 66.3° | 171.7° |
| O1 | S | C8 | H22 | 173.8° | 68.3° |
| S | C7 | C9 | C6 | 179.7° | 180.0° |
| S | C7 | C9 | C10 | 179.9° | 179.9° |
| S | C7 | C6 | C5 | 179.7° | 179.8° |
| S | C7 | C9 | H18 | 0.1° | 0.0° |
| S | C7 | C6 | H19 | 0.3° | 0.0° |
| C7 | S | C8 | H20 | 64.9° | 60.0° |
| C7 | S | C8 | H21 | 175.1° | 60.0° |
| C7 | S | C8 | H22 | 55.1° | 180.0° |
| C7 | C9 | C10 | H18 | 180.0° | 179.9° |
| C7 | C9 | C10 | C11 | 0.6° | 0.1° |
| C9 | C7 | C6 | C5 | 0.6° | 0.2° |
| C7 | C9 | C10 | H1 | 179.4° | 179.7° |
| C9 | C7 | C6 | H19 | 179.4° | 180.0° |
| C10 | C9 | C7 | C6 | 0.5° | 0.1° |
| C9 | C10 | C11 | H1 | 180.0° | 179.8° |
| C9 | C10 | C11 | C5 | 0.8° | 0.2° |
| C9 | C10 | C11 | H17 | 179.1° | 179.9° |
| C7 | C6 | C5 | H19 | 180.0° | 179.8° |
| C7 | C6 | C5 | C11 | 0.8° | 0.5° |
| C7 | C6 | C5 | N1 | 177.8° | 180.0° |
| C6 | C7 | C9 | H18 | 179.6° | 180.0° |
| C10 | C11 | C5 | C6 | 0.9° | 0.5° |
| C10 | C11 | C5 | H17 | 180.0° | 179.9° |
| C10 | C11 | C5 | N1 | 178.2° | 180.0° |
| C11 | C10 | C9 | H18 | 179.5° | 180.0° |
| C6 | C5 | C11 | N1 | 177.2° | 179.5° |
| C6 | C5 | N1 | C12 | 17.9° | 174.5° |
| C6 | C5 | N1 | N | 167.2° | 5.9° |
| C6 | C5 | C11 | H17 | 179.0° | 179.5° |
| C11 | C5 | N1 | C12 | 159.1° | 5.0° |
| C11 | C5 | N1 | N | 15.9° | 174.6° |
| C5 | C11 | C10 | H1 | 179.2° | 180.0° |
| C11 | C5 | C6 | H19 | 179.2° | 179.7° |
| C5 | N1 | C12 | N | 175.2° | 179.6° |
| C5 | N1 | C12 | C13 | 177.3° | 180.0° |
| C5 | N1 | N | C4 | 177.7° | 179.9° |
| C5 | N1 | C12 | H2 | 2.7° | 0.3° |
| N1 | C5 | C11 | H17 | 1.8° | 0.1° |
| N1 | C5 | C6 | H19 | 2.2° | 0.2° |
| N1 | C12 | C13 | H2 | 180.0° | 179.7° |
| C12 | N1 | N | C4 | 2.3° | 0.4° |
| N1 | C12 | C13 | C4 | 1.0° | 0.3° |
| N1 | C12 | C13 | C14 | 179.9° | 179.7° |
| N | N1 | C12 | C13 | 2.1° | 0.4° |
| N1 | N | C4 | C13 | 1.5° | 0.3° |
| N1 | N | C4 | C3 | 179.5° | 179.7° |
| N | N1 | C12 | H2 | 178.0° | 179.9° |
| C12 | C13 | C4 | N | 0.4° | 0.0° |
| C12 | C13 | C4 | C14 | 179.4° | 180.0° |
| C12 | C13 | C4 | C3 | 179.0° | 180.0° |
| C12 | C13 | C14 | N2 | 175.2° | 162.4° |
| C12 | C13 | C14 | H15 | 66.3° | 78.6° |
| C12 | C13 | C14 | H16 | 56.7° | 43.3° |
| N | C4 | C13 | C3 | 178.6° | 180.0° |
| N | C4 | C13 | C14 | 179.0° | 180.0° |
| N | C4 | C3 | C1 | 67.9° | 78.5° |
| N | C4 | C3 | N2 | 175.6° | 162.4° |
| N | C4 | C3 | H7 | 56.9° | 43.3° |
| C4 | C13 | C14 | N2 | 5.7° | 17.6° |
| C13 | C4 | C3 | C1 | 110.1° | 101.5° |
| C13 | C4 | C3 | N2 | 6.4° | 17.6° |
| C4 | C13 | C12 | H2 | 179.0° | 180.0° |
| C13 | C4 | C3 | H7 | 125.1° | 136.8° |
| C4 | C13 | C14 | H15 | 112.8° | 101.4° |
| C4 | C13 | C14 | H16 | 124.2° | 136.6° |
| C14 | C13 | C4 | C3 | 0.4° | 0.0° |
| C13 | C14 | N2 | H15 | 118.5° | 119.0° |
| C13 | C14 | N2 | H16 | 118.5° | 119.1° |
| C13 | C14 | N2 | C3 | 10.4° | 27.9° |
| C13 | C14 | N2 | C15 | 159.3° | 91.6° |
| C14 | C13 | C12 | H2 | 0.1° | 0.0° |
| C13 | C14 | H15 | H16 | 124.3° | 121.9° |
| C4 | C3 | C1 | C | 51.8° | 66.8° |
| C4 | C3 | N2 | C14 | 10.7° | 27.9° |
| C4 | C3 | C1 | C2 | 73.4° | 173.2° |
| C4 | C3 | C1 | N2 | 111.5° | 116.4° |
| C4 | C3 | C1 | H7 | 125.3° | 121.8° |
| C4 | C3 | N2 | H7 | 118.9° | 119.2° |
| C4 | C3 | N2 | C15 | 159.5° | 91.6° |
| C4 | C3 | C1 | H8 | 170.2° | 53.2° |
| C | C1 | C2 | C3 | 126.8° | 120.0° |
| C | C1 | C2 | H8 | 116.8° | 120.1° |
| C | C1 | C3 | H8 | 118.4° | 120.1° |
| C | C1 | C3 | N2 | 59.7° | 176.8° |
| C | C1 | C3 | H7 | 177.1° | 55.0° |
| C | C1 | C2 | H9 | 180.0° | 59.9° |
| C | C1 | C2 | H10 | 60.0° | 60.1° |
| C | C1 | C2 | H11 | 60.0° | 180.0° |
| C1 | C | H12 | H13 | 120.0° | 120.0° |
| C1 | C | H12 | H14 | 120.0° | 120.1° |
| C1 | C | H13 | H14 | 120.0° | 120.0° |
| C14 | N2 | C3 | C1 | 107.6° | 91.2° |
| C14 | N2 | C3 | C15 | 170.2° | 119.5° |
| C14 | N2 | C15 | C16 | 5.8° | 64.7° |
| C14 | N2 | C15 | N4 | 168.5° | 115.0° |
| C14 | N2 | C3 | H7 | 129.6° | 147.1° |
| N2 | C14 | H15 | H16 | 124.3° | 121.8° |
| C2 | C1 | C3 | H8 | 116.3° | 120.0° |
| C2 | C1 | C3 | N2 | 175.0° | 56.8° |
| C2 | C1 | C3 | H7 | 51.9° | 65.0° |
| C1 | C2 | H9 | H10 | 120.0° | 120.0° |
| C1 | C2 | H9 | H11 | 120.0° | 120.0° |
| C1 | C2 | H10 | H11 | 120.0° | 120.0° |
| C2 | C1 | C | H12 | 180.0° | 174.9° |
| C2 | C1 | C | H13 | 60.0° | 55.0° |
| C2 | C1 | C | H14 | 60.0° | 65.0° |
| C1 | C3 | N2 | H7 | 122.8° | 121.8° |
| C1 | C3 | N2 | C15 | 82.2° | 149.4° |
| C3 | C1 | C2 | H9 | 53.2° | 60.0° |
| C3 | C1 | C2 | H10 | 66.8° | 180.0° |
| C3 | C1 | C2 | H11 | 173.2° | 60.0° |
| C3 | C1 | C | H12 | 55.3° | 65.1° |
| C3 | C1 | C | H13 | 175.3° | 174.9° |
| C3 | C1 | C | H14 | 64.7° | 54.9° |
| C3 | N2 | C15 | C16 | 175.0° | 180.0° |
| C3 | N2 | C15 | N4 | 0.7° | 0.3° |
| N2 | C3 | C1 | H8 | 58.7° | 63.1° |
| C3 | N2 | C14 | H15 | 108.1° | 91.2° |
| C3 | N2 | C14 | H16 | 128.9° | 147.0° |
| N2 | C15 | C16 | F | 4.9° | 0.3° |
| N2 | C15 | C16 | N4 | 174.3° | 179.7° |
| N2 | C15 | C16 | C17 | 176.9° | 179.8° |
| N2 | C15 | N4 | C18 | 177.4° | 179.8° |
| C15 | N2 | C3 | H7 | 40.6° | 27.6° |
| C15 | N2 | C14 | H15 | 82.2° | 149.3° |
| C15 | N2 | C14 | H16 | 40.8° | 27.5° |
| F | C16 | C15 | C17 | 178.1° | 180.0° |
| F | C16 | C15 | N4 | 179.2° | 180.0° |
| F | C16 | C17 | N3 | 179.9° | 180.0° |
| F | C16 | C17 | H6 | 0.1° | 0.0° |
| C16 | C15 | N4 | C18 | 2.7° | 0.1° |
| C15 | C16 | C17 | N3 | 1.6° | 0.0° |
| C15 | C16 | C17 | H6 | 178.4° | 180.0° |
| N4 | C15 | C16 | C17 | 2.7° | 0.0° |
| C15 | N4 | C18 | N3 | 1.7° | 0.1° |
| C15 | N4 | C18 | O2 | 179.8° | 180.0° |
| C16 | C17 | N3 | H6 | 180.0° | 180.0° |
| C16 | C17 | N3 | C18 | 0.6° | 0.0° |
| N4 | C18 | N3 | C17 | 0.5° | 0.0° |
| N4 | C18 | N3 | O2 | 178.5° | 179.9° |
| N4 | C18 | O2 | C19 | 122.4° | 180.0° |
| C17 | N3 | C18 | O2 | 179.1° | 179.9° |
| N3 | C18 | O2 | C19 | 59.0° | 0.1° |
| C18 | N3 | C17 | H6 | 179.4° | 180.0° |
| C18 | O2 | C19 | H3 | 180.0° | 59.9° |
| C18 | O2 | C19 | H4 | 60.0° | 60.0° |
| C18 | O2 | C19 | H5 | 60.0° | 180.0° |
| O2 | C19 | H3 | H4 | 120.0° | 120.0° |
| O2 | C19 | H3 | H5 | 120.0° | 120.1° |
| O2 | C19 | H4 | H5 | 119.9° | 120.0° |
| H1 | C10 | C11 | H17 | 0.9° | 0.1° |
| H1 | C10 | C9 | H18 | 0.5° | 0.2° |
| H3 | C19 | H4 | H5 | 120.0° | 120.0° |
| H7 | C3 | C1 | H8 | 64.4° | 175.0° |
| H8 | C1 | C2 | H9 | 63.2° | 180.0° |
| H8 | C1 | C2 | H10 | 176.8° | 60.0° |
| H8 | C1 | C2 | H11 | 56.9° | 59.9° |
| H8 | C1 | C | H12 | 63.2° | 54.9° |
| H8 | C1 | C | H13 | 56.8° | 65.1° |
| H8 | C1 | C | H14 | 176.8° | 174.9° |
| H9 | C2 | H10 | H11 | 120.0° | 120.0° |
| H12 | C | H13 | H14 | 120.0° | 120.0° |
| H20 | C8 | H21 | H22 | 120.0° | 120.1° |
