4Y6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C | doub | 1.38Å | 1.38Å | Aromatic |
| O | C7 | doub | 1.22Å | 1.22Å | |
| C4 | N1 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.41Å | Aromatic |
| C7 | N1 | sing | 1.35Å | 1.40Å | |
| C7 | C8 | sing | 1.48Å | 1.51Å | |
| C | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C | F3 | sing | 1.35Å | 1.35Å | |
| CL | C9 | sing | 1.74Å | 1.73Å | |
| N1 | N | sing | 1.40Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.47Å | 1.44Å | Aromatic |
| F1 | C14 | sing | 1.40Å | 1.31Å | |
| C8 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C13 | sing | 1.40Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| N | C6 | doub | 1.31Å | 1.33Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C15 | sing | 1.48Å | 1.47Å | |
| C14 | F | sing | 1.40Å | 1.34Å | |
| C14 | F2 | sing | 1.40Å | 1.32Å | |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C20 | doub | 1.31Å | 1.36Å | |
| C15 | C16 | sing | 1.50Å | 1.50Å | |
| C20 | C19 | sing | 1.50Å | 1.51Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C19 | C18 | sing | 1.53Å | 1.55Å | |
| C17 | C18 | sing | 1.53Å | 1.55Å | |
| C18 | C22 | sing | 1.53Å | 1.54Å | |
| C18 | C21 | sing | 1.51Å | 1.54Å | |
| C21 | O2 | doub | 1.21Å | 1.25Å | |
| C21 | O1 | sing | 1.34Å | 1.25Å | |
| C20 | H1 | sing | 1.08Å | 1.08Å | |
| C19 | H2 | sing | 1.09Å | 1.10Å | |
| C19 | H3 | sing | 1.09Å | 1.10Å | |
| C22 | H4 | sing | 1.09Å | 1.10Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| O1 | H7 | sing | 0.97Å | 0.95Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H13 | sing | 1.08Å | 1.08Å | |
| C1 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C10 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 120.8° | 120.6° |
| C2 | C3 | C4 | 118.8° | 119.9° |
| C2 | C3 | H12 | 120.6° | 120.1° |
| C3 | C2 | H13 | 119.6° | 119.7° |
| C2 | C1 | C | 118.8° | 120.4° |
| C1 | C2 | H13 | 119.6° | 119.7° |
| C2 | C1 | H14 | 120.6° | 119.8° |
| C3 | C4 | N1 | 131.4° | 133.6° |
| C3 | C4 | C5 | 122.4° | 119.5° |
| C4 | C3 | H12 | 120.6° | 120.0° |
| C1 | C | C5 | 123.8° | 119.6° |
| C1 | C | F3 | 118.0° | 120.2° |
| C | C1 | H14 | 120.6° | 119.8° |
| O | C7 | N1 | 121.2° | 120.0° |
| O | C7 | C8 | 120.1° | 120.0° |
| N1 | C4 | C5 | 106.1° | 106.9° |
| C4 | N1 | C7 | 129.1° | 125.4° |
| C4 | N1 | N | 111.3° | 109.3° |
| C4 | C5 | C | 115.4° | 119.9° |
| C4 | C5 | C6 | 105.1° | 106.3° |
| N1 | C7 | C8 | 118.5° | 120.0° |
| C7 | N1 | N | 119.6° | 125.4° |
| C7 | C8 | C9 | 118.4° | 120.1° |
| C7 | C8 | C13 | 122.3° | 120.2° |
| C5 | C | F3 | 118.2° | 120.2° |
| C | C5 | C6 | 139.5° | 133.8° |
| CL | C9 | C8 | 119.6° | 120.1° |
| CL | C9 | C10 | 118.9° | 120.1° |
| N1 | N | C6 | 106.9° | 109.9° |
| C5 | C6 | N | 110.5° | 107.7° |
| C5 | C6 | C15 | 129.8° | 126.2° |
| F1 | C14 | C13 | 112.7° | 109.5° |
| F1 | C14 | F | 104.2° | 109.4° |
| F1 | C14 | F2 | 106.4° | 109.5° |
| C9 | C8 | C13 | 119.3° | 119.7° |
| C8 | C9 | C10 | 121.4° | 119.8° |
| C8 | C13 | C14 | 122.0° | 120.1° |
| C8 | C13 | C12 | 118.9° | 119.9° |
| C9 | C10 | C11 | 119.1° | 120.1° |
| C9 | C10 | H17 | 120.4° | 120.0° |
| N | C6 | C15 | 119.7° | 126.2° |
| C10 | C11 | C12 | 120.5° | 120.3° |
| C10 | C11 | H16 | 119.8° | 119.8° |
| C11 | C10 | H17 | 120.4° | 119.9° |
| C14 | C13 | C12 | 119.1° | 120.1° |
| C13 | C14 | F | 113.1° | 109.5° |
| C13 | C14 | F2 | 112.7° | 109.5° |
| C13 | C12 | C11 | 120.7° | 120.2° |
| C13 | C12 | H15 | 119.6° | 119.9° |
| C6 | C15 | C20 | 121.5° | 118.1° |
| C6 | C15 | C16 | 116.3° | 118.1° |
| F | C14 | F2 | 107.0° | 109.5° |
| C11 | C12 | H15 | 119.7° | 119.9° |
| C12 | C11 | H16 | 119.7° | 119.9° |
| C20 | C15 | C16 | 122.1° | 123.8° |
| C15 | C20 | C19 | 123.1° | 123.8° |
| C15 | C20 | H1 | 118.5° | 118.1° |
| C15 | C16 | C17 | 116.6° | 110.2° |
| C15 | C16 | H10 | 107.6° | 109.4° |
| C15 | C16 | H11 | 107.7° | 109.4° |
| C20 | C19 | C18 | 112.8° | 110.1° |
| C19 | C20 | H1 | 118.4° | 118.1° |
| C20 | C19 | H2 | 108.6° | 109.3° |
| C20 | C19 | H3 | 108.6° | 109.4° |
| C16 | C17 | C18 | 114.8° | 108.6° |
| C16 | C17 | H8 | 108.1° | 109.7° |
| C16 | C17 | H9 | 108.1° | 109.6° |
| C17 | C16 | H10 | 107.6° | 109.5° |
| C17 | C16 | H11 | 107.6° | 109.2° |
| C19 | C18 | C17 | 111.5° | 108.5° |
| C19 | C18 | C22 | 107.6° | 109.7° |
| C19 | C18 | C21 | 111.7° | 109.6° |
| C18 | C19 | H2 | 108.6° | 109.3° |
| C18 | C19 | H3 | 108.6° | 109.4° |
| C17 | C18 | C22 | 110.5° | 109.7° |
| C17 | C18 | C21 | 108.4° | 109.7° |
| C18 | C17 | H8 | 108.1° | 109.6° |
| C18 | C17 | H9 | 108.1° | 109.7° |
| C22 | C18 | C21 | 107.1° | 109.6° |
| C18 | C22 | H4 | 109.5° | 109.5° |
| C18 | C22 | H5 | 109.5° | 109.5° |
| C18 | C22 | H6 | 109.5° | 109.5° |
| C18 | C21 | O2 | 121.9° | 120.0° |
| C18 | C21 | O1 | 113.4° | 120.0° |
| O2 | C21 | O1 | 124.7° | 120.0° |
| C21 | O1 | H7 | 109.5° | 117.0° |
| H2 | C19 | H3 | 109.5° | 109.2° |
| H4 | C22 | H5 | 109.5° | 109.5° |
| H4 | C22 | H6 | 109.5° | 109.4° |
| H5 | C22 | H6 | 109.5° | 109.5° |
| H8 | C17 | H9 | 109.5° | 109.7° |
| H10 | C16 | H11 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | H13 | 180.0° | 179.8° |
| C2 | C3 | C4 | H12 | 180.0° | 180.0° |
| C3 | C2 | C1 | C | 1.3° | 0.6° |
| C2 | C3 | C4 | N1 | 179.2° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C3 | C2 | C1 | H14 | 178.7° | 180.0° |
| C1 | C2 | C3 | C4 | 1.0° | 0.2° |
| C2 | C1 | C | H14 | 180.0° | 179.4° |
| C2 | C1 | C | C5 | 0.4° | 0.6° |
| C2 | C1 | C | F3 | 179.6° | 179.8° |
| C1 | C2 | C3 | H12 | 179.0° | 179.7° |
| C3 | C4 | N1 | C5 | 179.5° | 179.9° |
| C3 | C4 | N1 | C7 | 2.3° | 0.1° |
| C3 | C4 | C5 | C | 1.0° | 0.1° |
| C3 | C4 | N1 | N | 179.0° | 180.0° |
| C3 | C4 | C5 | C6 | 179.8° | 180.0° |
| C4 | C3 | C2 | H13 | 179.0° | 179.9° |
| C1 | C | C5 | C4 | 0.7° | 0.4° |
| C1 | C | C5 | F3 | 179.2° | 179.6° |
| C1 | C | C5 | C6 | 178.9° | 179.8° |
| C | C1 | C2 | H13 | 178.7° | 179.6° |
| O | C7 | N1 | C4 | 7.4° | 5.4° |
| O | C7 | N1 | C8 | 174.8° | 179.9° |
| O | C7 | N1 | N | 173.9° | 174.5° |
| O | C7 | C8 | C9 | 111.5° | 94.2° |
| O | C7 | C8 | C13 | 66.0° | 85.5° |
| C4 | N1 | C7 | N | 178.6° | 179.9° |
| C4 | N1 | C7 | C8 | 177.7° | 174.6° |
| N1 | C4 | C5 | C | 178.5° | 180.0° |
| N1 | C4 | C5 | C6 | 0.2° | 0.1° |
| C4 | N1 | N | C6 | 1.2° | 0.0° |
| N1 | C4 | C3 | H12 | 0.8° | 0.0° |
| C5 | C4 | N1 | C7 | 178.2° | 179.9° |
| C4 | C5 | C | C6 | 178.2° | 179.9° |
| C4 | C5 | C | F3 | 178.5° | 180.0° |
| C5 | C4 | N1 | N | 0.6° | 0.1° |
| C4 | C5 | C6 | N | 1.0° | 0.1° |
| C4 | C5 | C6 | C15 | 178.9° | 180.0° |
| C5 | C4 | C3 | H12 | 179.8° | 180.0° |
| N1 | C7 | C8 | C9 | 73.6° | 85.9° |
| N1 | C7 | C8 | C13 | 108.9° | 94.4° |
| C7 | N1 | N | C6 | 177.7° | 179.9° |
| C7 | C8 | C9 | CL | 9.8° | 0.0° |
| C8 | C7 | N1 | N | 0.9° | 5.6° |
| C7 | C8 | C9 | C13 | 177.6° | 179.7° |
| C7 | C8 | C9 | C10 | 174.5° | 179.8° |
| C7 | C8 | C13 | C14 | 5.8° | 0.0° |
| C7 | C8 | C13 | C12 | 175.0° | 180.0° |
| C | C5 | C6 | N | 177.3° | 180.0° |
| C | C5 | C6 | C15 | 2.8° | 0.1° |
| C5 | C | C1 | H14 | 179.5° | 180.0° |
| F3 | C | C5 | C6 | 0.3° | 0.1° |
| F3 | C | C1 | H14 | 0.3° | 0.4° |
| CL | C9 | C8 | C10 | 175.7° | 179.8° |
| CL | C9 | C8 | C13 | 172.7° | 179.7° |
| CL | C9 | C10 | C11 | 174.3° | 179.8° |
| CL | C9 | C10 | H17 | 5.7° | 0.1° |
| N1 | N | C6 | C5 | 1.3° | 0.0° |
| N1 | N | C6 | C15 | 178.6° | 179.9° |
| C5 | C6 | N | C15 | 179.9° | 179.9° |
| C5 | C6 | C15 | C20 | 127.7° | 62.5° |
| C5 | C6 | C15 | C16 | 51.5° | 117.3° |
| F1 | C14 | C13 | C8 | 74.9° | 60.0° |
| F1 | C14 | C13 | F | 117.9° | 120.0° |
| F1 | C14 | C13 | F2 | 120.5° | 120.0° |
| F1 | C14 | C13 | C12 | 106.0° | 120.0° |
| F1 | C14 | F | F2 | 112.5° | 120.0° |
| C8 | C9 | C10 | C11 | 1.5° | 0.5° |
| C9 | C8 | C13 | C14 | 176.7° | 179.7° |
| C9 | C8 | C13 | C12 | 2.4° | 0.3° |
| C8 | C9 | C10 | H17 | 178.5° | 179.7° |
| C13 | C8 | C9 | C10 | 3.0° | 0.5° |
| C8 | C13 | C14 | C12 | 179.1° | 180.0° |
| C8 | C13 | C14 | F | 43.0° | 180.0° |
| C8 | C13 | C14 | F2 | 164.6° | 60.0° |
| C8 | C13 | C12 | C11 | 0.4° | 0.1° |
| C8 | C13 | C12 | H15 | 179.7° | 180.0° |
| C9 | C10 | C11 | H17 | 180.0° | 179.8° |
| C9 | C10 | C11 | C12 | 0.7° | 0.2° |
| C9 | C10 | C11 | H16 | 179.3° | 179.8° |
| N | C6 | C15 | C20 | 52.1° | 117.6° |
| N | C6 | C15 | C16 | 128.7° | 62.6° |
| C10 | C11 | C12 | C13 | 1.2° | 0.0° |
| C10 | C11 | C12 | H16 | 180.0° | 180.0° |
| C10 | C11 | C12 | H15 | 178.8° | 180.0° |
| C13 | C14 | F | F2 | 124.8° | 120.0° |
| C14 | C13 | C12 | C11 | 178.8° | 180.0° |
| C14 | C13 | C12 | H15 | 1.2° | 0.0° |
| C12 | C13 | C14 | F | 136.1° | 0.0° |
| C12 | C13 | C14 | F2 | 14.5° | 120.0° |
| C13 | C12 | C11 | H15 | 180.0° | 179.9° |
| C13 | C12 | C11 | H16 | 178.8° | 180.0° |
| C6 | C15 | C20 | C16 | 179.1° | 179.7° |
| C6 | C15 | C20 | C19 | 174.0° | 179.6° |
| C6 | C15 | C16 | C17 | 174.6° | 163.0° |
| C6 | C15 | C20 | H1 | 5.9° | 0.5° |
| C6 | C15 | C16 | H10 | 53.6° | 42.6° |
| C6 | C15 | C16 | H11 | 64.4° | 76.9° |
| C12 | C11 | C10 | H17 | 179.3° | 179.9° |
| C15 | C20 | C19 | H1 | 180.0° | 180.0° |
| C20 | C15 | C16 | C17 | 4.6° | 16.7° |
| C15 | C20 | C19 | C18 | 26.8° | 17.2° |
| C15 | C20 | C19 | H2 | 147.3° | 137.4° |
| C15 | C20 | C19 | H3 | 93.7° | 103.1° |
| C20 | C15 | C16 | H10 | 125.6° | 137.1° |
| C20 | C15 | C16 | H11 | 116.5° | 103.3° |
| C16 | C15 | C20 | C19 | 5.1° | 0.2° |
| C15 | C16 | C17 | H10 | 121.0° | 120.3° |
| C15 | C16 | C17 | H11 | 121.0° | 120.2° |
| C15 | C16 | C17 | C18 | 26.5° | 49.4° |
| C16 | C15 | C20 | H1 | 174.9° | 179.8° |
| C15 | C16 | C17 | H8 | 94.3° | 169.1° |
| C15 | C16 | C17 | H9 | 147.3° | 70.4° |
| C15 | C16 | H10 | H11 | 116.8° | 119.7° |
| C20 | C19 | C18 | H2 | 120.5° | 120.2° |
| C20 | C19 | C18 | H3 | 120.5° | 120.3° |
| C20 | C19 | C18 | C17 | 46.6° | 49.8° |
| C20 | C19 | C18 | C22 | 74.8° | 70.0° |
| C20 | C19 | C18 | C21 | 168.0° | 169.6° |
| C20 | C19 | H2 | H3 | 118.5° | 119.6° |
| C16 | C17 | C18 | C19 | 47.4° | 67.9° |
| C16 | C17 | C18 | H8 | 120.8° | 119.8° |
| C16 | C17 | C18 | H9 | 120.8° | 119.8° |
| C16 | C17 | C18 | C22 | 72.3° | 51.9° |
| C16 | C17 | C18 | C21 | 170.7° | 172.4° |
| C16 | C17 | H8 | H9 | 117.6° | 120.4° |
| C17 | C16 | H10 | H11 | 116.7° | 119.5° |
| C19 | C18 | C17 | C22 | 119.7° | 119.8° |
| C19 | C18 | C17 | C21 | 123.3° | 119.8° |
| C19 | C18 | C22 | C21 | 120.2° | 120.4° |
| C19 | C18 | C21 | O2 | 11.2° | 119.9° |
| C19 | C18 | C21 | O1 | 169.8° | 60.0° |
| C18 | C19 | C20 | H1 | 153.2° | 162.8° |
| C18 | C19 | H2 | H3 | 118.5° | 119.7° |
| C19 | C18 | C22 | H4 | 180.0° | 60.0° |
| C19 | C18 | C22 | H5 | 60.0° | 180.0° |
| C19 | C18 | C22 | H6 | 60.0° | 60.0° |
| C19 | C18 | C17 | H8 | 73.4° | 172.4° |
| C19 | C18 | C17 | H9 | 168.1° | 51.9° |
| C17 | C18 | C22 | C21 | 117.8° | 120.5° |
| C17 | C18 | C21 | O2 | 134.5° | 0.9° |
| C17 | C18 | C21 | O1 | 46.6° | 179.1° |
| C17 | C18 | C19 | H2 | 167.1° | 169.9° |
| C17 | C18 | C19 | H3 | 73.9° | 70.5° |
| C17 | C18 | C22 | H4 | 58.0° | 179.0° |
| C17 | C18 | C22 | H5 | 62.0° | 61.0° |
| C17 | C18 | C22 | H6 | 178.0° | 59.1° |
| C18 | C17 | H8 | H9 | 117.6° | 120.4° |
| C18 | C17 | C16 | H10 | 147.5° | 169.7° |
| C18 | C17 | C16 | H11 | 94.6° | 70.8° |
| C22 | C18 | C21 | O2 | 106.3° | 119.6° |
| C22 | C18 | C21 | O1 | 72.7° | 60.4° |
| C22 | C18 | C19 | H2 | 45.7° | 50.2° |
| C22 | C18 | C19 | H3 | 164.7° | 169.8° |
| C18 | C22 | H4 | H5 | 120.0° | 120.1° |
| C18 | C22 | H4 | H6 | 120.0° | 120.0° |
| C18 | C22 | H5 | H6 | 120.0° | 120.0° |
| C22 | C18 | C17 | H8 | 166.9° | 67.9° |
| C22 | C18 | C17 | H9 | 48.5° | 171.7° |
| C18 | C21 | O2 | O1 | 178.8° | 180.0° |
| C21 | C18 | C19 | H2 | 71.5° | 70.2° |
| C21 | C18 | C19 | H3 | 47.5° | 49.3° |
| C21 | C18 | C22 | H4 | 59.8° | 60.5° |
| C21 | C18 | C22 | H5 | 179.8° | 59.6° |
| C21 | C18 | C22 | H6 | 60.2° | 179.6° |
| C18 | C21 | O1 | H7 | 178.9° | 180.0° |
| C21 | C18 | C17 | H8 | 49.9° | 52.6° |
| C21 | C18 | C17 | H9 | 68.5° | 67.8° |
| O2 | C21 | O1 | H7 | 0.0° | 0.0° |
| H1 | C20 | C19 | H2 | 32.7° | 42.6° |
| H1 | C20 | C19 | H3 | 86.3° | 76.9° |
| H4 | C22 | H5 | H6 | 120.0° | 119.9° |
| H8 | C17 | C16 | H10 | 26.7° | 70.5° |
| H8 | C17 | C16 | H11 | 144.6° | 49.0° |
| H9 | C17 | C16 | H10 | 91.7° | 49.9° |
| H9 | C17 | C16 | H11 | 26.2° | 169.4° |
| H12 | C3 | C2 | H13 | 1.0° | 0.1° |
| H13 | C2 | C1 | H14 | 1.3° | 0.2° |
| H15 | C12 | C11 | H16 | 1.2° | 0.1° |
| H16 | C11 | C10 | H17 | 0.7° | 0.0° |
