6Y7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C17 | doub | 1.22Å | 1.22Å | |
| C17 | O | sing | 1.35Å | 1.34Å | |
| C17 | C16 | sing | 1.48Å | 1.51Å | |
| C15 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C18 | sing | 1.40Å | 1.46Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | F1 | sing | 1.35Å | 1.32Å | |
| C18 | C12 | doub | 1.39Å | 1.47Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | S | sing | 1.76Å | 1.70Å | |
| S | C11 | sing | 1.76Å | 1.75Å | |
| C8 | C10 | sing | 1.53Å | 1.52Å | |
| C8 | C7 | sing | 1.51Å | 1.47Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C11 | C7 | doub | 1.35Å | 1.47Å | Aromatic |
| C11 | C19 | sing | 1.47Å | 1.46Å | Aromatic |
| C10 | C9 | sing | 1.53Å | 1.54Å | |
| C7 | N | sing | 1.38Å | 1.37Å | Aromatic |
| C20 | C19 | doub | 1.40Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.37Å | 1.39Å | Aromatic |
| C19 | C1 | sing | 1.41Å | 1.45Å | Aromatic |
| N | C1 | sing | 1.38Å | 1.34Å | Aromatic |
| N | C2 | sing | 1.41Å | 1.38Å | |
| C6 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | N2 | doub | 1.31Å | 1.35Å | Aromatic |
| C21 | C22 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C | doub | 1.39Å | 1.46Å | Aromatic |
| C2 | C3 | doub | 1.36Å | 1.39Å | Aromatic |
| C22 | C | sing | 1.38Å | 1.46Å | Aromatic |
| C22 | CL | sing | 1.74Å | 1.78Å | |
| C | F | sing | 1.35Å | 1.31Å | |
| N2 | N1 | sing | 1.40Å | 1.42Å | Aromatic |
| C3 | N1 | sing | 1.36Å | 1.33Å | Aromatic |
| N1 | C4 | sing | 1.47Å | 1.48Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| O | H12 | sing | 0.97Å | 0.95Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C3 | H15 | sing | 1.08Å | 1.08Å | |
| C5 | H16 | sing | 1.09Å | 1.10Å | |
| C5 | H17 | sing | 1.09Å | 1.10Å | |
| C5 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C17 | O | 118.4° | 119.9° |
| O1 | C17 | C16 | 121.2° | 120.0° |
| O | C17 | C16 | 120.4° | 120.0° |
| C17 | O | H12 | 109.5° | 117.0° |
| C17 | C16 | C15 | 124.2° | 120.1° |
| C17 | C16 | C18 | 118.7° | 120.1° |
| C16 | C15 | C14 | 121.9° | 120.0° |
| C15 | C16 | C18 | 117.1° | 119.7° |
| C16 | C15 | H13 | 119.0° | 120.0° |
| C15 | C14 | C13 | 122.3° | 120.3° |
| C14 | C15 | H13 | 119.1° | 120.0° |
| C15 | C14 | H14 | 118.9° | 119.8° |
| C16 | C18 | F1 | 118.7° | 120.2° |
| C16 | C18 | C12 | 120.1° | 119.7° |
| C14 | C13 | C12 | 119.6° | 120.2° |
| C14 | C13 | H9 | 120.2° | 119.9° |
| C13 | C14 | H14 | 118.8° | 119.8° |
| F1 | C18 | C12 | 121.2° | 120.1° |
| C18 | C12 | C13 | 119.0° | 120.0° |
| C18 | C12 | S | 117.3° | 120.0° |
| C13 | C12 | S | 123.6° | 120.0° |
| C12 | C13 | H9 | 120.2° | 119.9° |
| C12 | S | C11 | 107.0° | 103.0° |
| S | C11 | C7 | 125.8° | 126.5° |
| S | C11 | C19 | 124.5° | 126.5° |
| C10 | C8 | C7 | 115.3° | 117.5° |
| C10 | C8 | C9 | 60.7° | 60.0° |
| C8 | C10 | C9 | 59.7° | 60.0° |
| C10 | C8 | H4 | 116.9° | 117.6° |
| C8 | C10 | H7 | 120.1° | 117.4° |
| C8 | C10 | H8 | 120.1° | 117.6° |
| C7 | C8 | C9 | 116.5° | 117.4° |
| C8 | C7 | C11 | 123.3° | 125.2° |
| C8 | C7 | N | 132.9° | 125.1° |
| C7 | C8 | H4 | 117.9° | 115.6° |
| C8 | C9 | C10 | 59.6° | 60.0° |
| C9 | C8 | H4 | 116.9° | 117.5° |
| C8 | C9 | H5 | 120.1° | 117.5° |
| C8 | C9 | H6 | 120.0° | 117.4° |
| C7 | C11 | C19 | 109.7° | 107.0° |
| C11 | C7 | N | 103.8° | 109.7° |
| C11 | C19 | C20 | 134.9° | 133.9° |
| C11 | C19 | C1 | 102.4° | 106.1° |
| C10 | C9 | H5 | 120.1° | 117.5° |
| C10 | C9 | H6 | 120.1° | 117.6° |
| C9 | C10 | H7 | 120.1° | 117.5° |
| C9 | C10 | H8 | 120.1° | 117.6° |
| C7 | N | C1 | 114.0° | 109.8° |
| C7 | N | C2 | 126.5° | 125.1° |
| C19 | C20 | C21 | 119.6° | 119.9° |
| C20 | C19 | C1 | 122.7° | 119.9° |
| C19 | C20 | H11 | 120.2° | 120.1° |
| C20 | C21 | C22 | 121.7° | 120.5° |
| C20 | C21 | H10 | 119.2° | 119.8° |
| C21 | C20 | H11 | 120.1° | 120.0° |
| C19 | C1 | N | 110.1° | 107.3° |
| C19 | C1 | C | 117.0° | 119.4° |
| C1 | N | C2 | 119.5° | 125.1° |
| N | C1 | C | 132.9° | 133.3° |
| N | C2 | C6 | 124.7° | 126.1° |
| N | C2 | C3 | 124.8° | 126.1° |
| C2 | C6 | N2 | 106.3° | 108.3° |
| C6 | C2 | C3 | 110.5° | 107.9° |
| C2 | C6 | H3 | 126.9° | 125.8° |
| C6 | N2 | N1 | 107.3° | 108.4° |
| N2 | C6 | H3 | 126.8° | 125.8° |
| C21 | C22 | C | 121.0° | 120.6° |
| C21 | C22 | CL | 122.3° | 119.7° |
| C22 | C21 | H10 | 119.1° | 119.7° |
| C1 | C | C22 | 117.9° | 119.7° |
| C1 | C | F | 124.8° | 120.1° |
| C2 | C3 | N1 | 105.4° | 107.6° |
| C2 | C3 | H15 | 127.3° | 126.3° |
| C | C22 | CL | 116.7° | 119.7° |
| C22 | C | F | 117.3° | 120.2° |
| N2 | N1 | C3 | 110.5° | 107.9° |
| N2 | N1 | C4 | 117.3° | 126.0° |
| C3 | N1 | C4 | 132.1° | 126.1° |
| N1 | C3 | H15 | 127.3° | 126.2° |
| N1 | C4 | C5 | 113.8° | 109.5° |
| N1 | C4 | H1 | 108.4° | 109.4° |
| N1 | C4 | H2 | 108.4° | 109.4° |
| C5 | C4 | H1 | 108.4° | 109.5° |
| C5 | C4 | H2 | 108.4° | 109.5° |
| C4 | C5 | H16 | 109.5° | 109.5° |
| C4 | C5 | H17 | 109.5° | 109.5° |
| C4 | C5 | H18 | 109.4° | 109.5° |
| H1 | C4 | H2 | 109.4° | 109.4° |
| H5 | C9 | H6 | 109.5° | 115.5° |
| H7 | C10 | H8 | 109.4° | 115.5° |
| H16 | C5 | H17 | 109.4° | 109.4° |
| H16 | C5 | H18 | 109.5° | 109.5° |
| H17 | C5 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C17 | O | C16 | 178.5° | 180.0° |
| O1 | C17 | C16 | C15 | 13.4° | 180.0° |
| O1 | C17 | C16 | C18 | 168.6° | 0.0° |
| O1 | C17 | O | H12 | 0.0° | 0.0° |
| O | C17 | C16 | C15 | 165.0° | 0.0° |
| O | C17 | C16 | C18 | 12.9° | 180.0° |
| C17 | C16 | C15 | C18 | 178.0° | 180.0° |
| C17 | C16 | C15 | C14 | 179.6° | 179.7° |
| C17 | C16 | C18 | F1 | 0.1° | 0.0° |
| C17 | C16 | C18 | C12 | 179.4° | 180.0° |
| C16 | C17 | O | H12 | 178.5° | 180.0° |
| C17 | C16 | C15 | H13 | 0.4° | 0.0° |
| C16 | C15 | C14 | H13 | 180.0° | 179.7° |
| C16 | C15 | C14 | C13 | 1.0° | 0.3° |
| C15 | C16 | C18 | F1 | 178.0° | 180.0° |
| C15 | C16 | C18 | C12 | 1.3° | 0.1° |
| C16 | C15 | C14 | H14 | 179.0° | 180.0° |
| C14 | C15 | C16 | C18 | 1.6° | 0.3° |
| C15 | C14 | C13 | H14 | 180.0° | 179.8° |
| C15 | C14 | C13 | C12 | 0.1° | 0.0° |
| C15 | C14 | C13 | H9 | 179.9° | 180.0° |
| C16 | C18 | F1 | C12 | 179.2° | 179.9° |
| C16 | C18 | C12 | C13 | 0.3° | 0.2° |
| C16 | C18 | C12 | S | 179.9° | 180.0° |
| C18 | C16 | C15 | H13 | 178.4° | 179.9° |
| C14 | C13 | C12 | C18 | 0.4° | 0.3° |
| C14 | C13 | C12 | H9 | 180.0° | 180.0° |
| C14 | C13 | C12 | S | 179.4° | 180.0° |
| C13 | C14 | C15 | H13 | 179.0° | 180.0° |
| F1 | C18 | C12 | C13 | 179.0° | 179.7° |
| F1 | C18 | C12 | S | 0.9° | 0.1° |
| C18 | C12 | C13 | S | 179.8° | 179.8° |
| C18 | C12 | S | C11 | 160.6° | 179.7° |
| C18 | C12 | C13 | H9 | 179.5° | 179.7° |
| C13 | C12 | S | C11 | 19.2° | 0.0° |
| C12 | C13 | C14 | H14 | 179.9° | 179.7° |
| C12 | S | C11 | C7 | 75.0° | 90.0° |
| C12 | S | C11 | C19 | 103.1° | 90.0° |
| S | C12 | C13 | H9 | 0.6° | 0.0° |
| S | C11 | C7 | C8 | 0.4° | 0.2° |
| S | C11 | C7 | C19 | 178.4° | 180.0° |
| S | C11 | C7 | N | 179.1° | 180.0° |
| S | C11 | C19 | C20 | 0.8° | 0.1° |
| S | C11 | C19 | C1 | 179.1° | 179.9° |
| C10 | C8 | C7 | C9 | 68.3° | 68.5° |
| C10 | C8 | C7 | H4 | 144.8° | 145.8° |
| C10 | C8 | C9 | H4 | 107.3° | 107.5° |
| C10 | C8 | C7 | C11 | 53.0° | 51.1° |
| C8 | C10 | C9 | H7 | 109.4° | 107.4° |
| C8 | C10 | C9 | H8 | 109.4° | 107.6° |
| C10 | C8 | C7 | N | 127.6° | 129.1° |
| C10 | C8 | C9 | H5 | 109.4° | 107.5° |
| C10 | C8 | C9 | H6 | 109.4° | 107.6° |
| C8 | C10 | H7 | H8 | 144.9° | 145.7° |
| C7 | C8 | C9 | H4 | 147.2° | 145.0° |
| C8 | C7 | C11 | N | 179.6° | 179.8° |
| C8 | C7 | C11 | C19 | 178.8° | 179.8° |
| C8 | C7 | N | C1 | 179.0° | 180.0° |
| C8 | C7 | N | C2 | 0.6° | 0.2° |
| C7 | C8 | C9 | H5 | 3.9° | 0.1° |
| C7 | C8 | C9 | H6 | 145.1° | 145.0° |
| C7 | C8 | C10 | H7 | 143.1° | 145.1° |
| C7 | C8 | C10 | H8 | 1.9° | 0.1° |
| C9 | C8 | C7 | C11 | 121.3° | 17.4° |
| C9 | C8 | C7 | N | 59.3° | 162.4° |
| C8 | C9 | H5 | H6 | 144.9° | 145.6° |
| C7 | C11 | C19 | C20 | 179.2° | 179.9° |
| C7 | C11 | C19 | C1 | 0.7° | 0.1° |
| C11 | C7 | N | C1 | 0.5° | 0.2° |
| C11 | C7 | N | C2 | 178.9° | 180.0° |
| C11 | C7 | C8 | H4 | 91.8° | 163.1° |
| C19 | C11 | C7 | N | 0.7° | 0.0° |
| C11 | C19 | C20 | C1 | 179.9° | 180.0° |
| C11 | C19 | C20 | C21 | 179.0° | 180.0° |
| C11 | C19 | C1 | N | 0.4° | 0.2° |
| C11 | C19 | C1 | C | 179.8° | 180.0° |
| C11 | C19 | C20 | H11 | 1.0° | 0.1° |
| C10 | C9 | H5 | H6 | 145.0° | 145.8° |
| C9 | C10 | H7 | H8 | 144.9° | 145.7° |
| C7 | N | C1 | C19 | 0.1° | 0.3° |
| C7 | N | C1 | C2 | 178.5° | 179.8° |
| C7 | N | C2 | C6 | 62.8° | 65.3° |
| C7 | N | C1 | C | 179.7° | 180.0° |
| C7 | N | C2 | C3 | 120.9° | 115.0° |
| N | C7 | C8 | H4 | 87.6° | 16.7° |
| C19 | C20 | C21 | H11 | 180.0° | 179.9° |
| C20 | C19 | C1 | N | 179.5° | 179.8° |
| C19 | C20 | C21 | C22 | 1.5° | 0.0° |
| C20 | C19 | C1 | C | 0.3° | 0.0° |
| C19 | C20 | C21 | H10 | 178.5° | 180.0° |
| C21 | C20 | C19 | C1 | 1.2° | 0.1° |
| C20 | C21 | C22 | H10 | 180.0° | 180.0° |
| C20 | C21 | C22 | C | 1.0° | 0.0° |
| C20 | C21 | C22 | CL | 178.2° | 179.9° |
| C19 | C1 | N | C | 179.7° | 179.8° |
| C19 | C1 | N | C2 | 178.6° | 179.9° |
| C19 | C1 | C | C22 | 0.3° | 0.0° |
| C19 | C1 | C | F | 179.8° | 179.9° |
| C1 | C19 | C20 | H11 | 178.8° | 180.0° |
| C1 | N | C2 | C6 | 115.5° | 114.5° |
| C1 | N | C2 | C3 | 60.8° | 65.2° |
| N | C1 | C | C22 | 180.0° | 179.7° |
| N | C1 | C | F | 0.1° | 0.3° |
| N | C2 | C6 | C3 | 176.8° | 179.8° |
| N | C2 | C6 | N2 | 178.2° | 179.7° |
| C2 | N | C1 | C | 1.1° | 0.2° |
| N | C2 | C3 | N1 | 178.5° | 179.7° |
| N | C2 | C6 | H3 | 1.8° | 0.2° |
| N | C2 | C3 | H15 | 1.6° | 0.3° |
| C2 | C6 | N2 | H3 | 180.0° | 179.9° |
| C2 | C6 | N2 | N1 | 0.5° | 0.1° |
| C6 | C2 | C3 | N1 | 1.7° | 0.0° |
| C6 | C2 | C3 | H15 | 178.3° | 180.0° |
| N2 | C6 | C2 | C3 | 1.4° | 0.0° |
| C6 | N2 | N1 | C3 | 0.5° | 0.0° |
| C6 | N2 | N1 | C4 | 178.4° | 180.0° |
| C21 | C22 | C | C1 | 0.0° | 0.0° |
| C21 | C22 | C | CL | 179.2° | 179.9° |
| C21 | C22 | C | F | 179.9° | 179.9° |
| C22 | C21 | C20 | H11 | 178.5° | 180.0° |
| C1 | C | C22 | F | 179.9° | 180.0° |
| C1 | C | C22 | CL | 179.1° | 180.0° |
| C2 | C3 | N1 | N2 | 1.4° | 0.0° |
| C2 | C3 | N1 | H15 | 180.0° | 180.0° |
| C2 | C3 | N1 | C4 | 178.8° | 180.0° |
| C3 | C2 | C6 | H3 | 178.6° | 180.0° |
| C | C22 | C21 | H10 | 179.0° | 180.0° |
| CL | C22 | C | F | 1.0° | 0.0° |
| CL | C22 | C21 | H10 | 1.8° | 0.0° |
| N2 | N1 | C3 | C4 | 177.4° | 180.0° |
| N2 | N1 | C4 | C5 | 99.1° | 54.9° |
| N2 | N1 | C4 | H1 | 140.2° | 65.1° |
| N2 | N1 | C4 | H2 | 21.5° | 175.0° |
| N1 | N2 | C6 | H3 | 179.4° | 180.0° |
| N2 | N1 | C3 | H15 | 178.7° | 180.0° |
| C3 | N1 | C4 | C5 | 83.6° | 125.0° |
| C3 | N1 | C4 | H1 | 37.0° | 115.0° |
| C3 | N1 | C4 | H2 | 155.7° | 5.0° |
| N1 | C4 | C5 | H1 | 120.7° | 120.0° |
| N1 | C4 | C5 | H2 | 120.6° | 120.0° |
| N1 | C4 | H1 | H2 | 118.1° | 119.9° |
| C4 | N1 | C3 | H15 | 1.3° | 0.0° |
| N1 | C4 | C5 | H16 | 180.0° | 60.0° |
| N1 | C4 | C5 | H17 | 60.0° | 59.9° |
| N1 | C4 | C5 | H18 | 60.0° | 180.0° |
| C5 | C4 | H1 | H2 | 118.0° | 120.0° |
| C4 | C5 | H16 | H17 | 120.0° | 120.0° |
| C4 | C5 | H16 | H18 | 120.0° | 120.0° |
| C4 | C5 | H17 | H18 | 120.0° | 120.1° |
| H1 | C4 | C5 | H16 | 59.4° | NaN° |
| H1 | C4 | C5 | H17 | 179.3° | 60.0° |
| H1 | C4 | C5 | H18 | 60.7° | 60.0° |
| H2 | C4 | C5 | H16 | 59.3° | 60.0° |
| H2 | C4 | C5 | H17 | 60.6° | 180.0° |
| H2 | C4 | C5 | H18 | 179.4° | 60.0° |
| H4 | C8 | C9 | H5 | 143.3° | 145.0° |
| H4 | C8 | C9 | H6 | 2.1° | 0.1° |
| H4 | C8 | C10 | H7 | 2.1° | 0.0° |
| H4 | C8 | C10 | H8 | 143.3° | 145.0° |
| H5 | C9 | C10 | H7 | 141.2° | 145.1° |
| H5 | C9 | C10 | H8 | 0.0° | 0.1° |
| H6 | C9 | C10 | H7 | 0.1° | 0.0° |
| H6 | C9 | C10 | H8 | 141.2° | 145.0° |
| H9 | C13 | C14 | H14 | 0.1° | 0.3° |
| H10 | C21 | C20 | H11 | 1.5° | 0.1° |
| H13 | C15 | C14 | H14 | 1.0° | 0.2° |
| H16 | C5 | H17 | H18 | 120.0° | 120.0° |
