4Y7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C | N | doub | 1.31Å | 1.34Å | Aromatic |
| O | C6 | doub | 1.22Å | 1.22Å | |
| C3 | N2 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.41Å | 1.41Å | Aromatic |
| CL | C8 | sing | 1.74Å | 1.73Å | |
| N | C4 | sing | 1.33Å | 1.34Å | Aromatic |
| C6 | N2 | sing | 1.35Å | 1.41Å | |
| C6 | C7 | sing | 1.48Å | 1.52Å | |
| N2 | N1 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.47Å | 1.43Å | Aromatic |
| C8 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| F | C13 | sing | 1.40Å | 1.32Å | |
| N1 | C5 | doub | 1.31Å | 1.32Å | Aromatic |
| C5 | C14 | sing | 1.48Å | 1.48Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.50Å | |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | F2 | sing | 1.40Å | 1.33Å | |
| C13 | F1 | sing | 1.40Å | 1.33Å | |
| C14 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| F3 | C15 | sing | 1.35Å | 1.34Å | |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C18 | O1 | sing | 1.36Å | 1.35Å | |
| C18 | C17 | doub | 1.40Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C20 | sing | 1.47Å | 1.51Å | |
| C20 | O3 | doub | 1.22Å | 1.26Å | |
| C20 | O2 | sing | 1.35Å | 1.25Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C16 | H3 | sing | 1.08Å | 1.08Å | |
| O2 | H4 | sing | 0.97Å | 0.95Å | |
| O1 | H5 | sing | 0.97Å | 0.95Å | |
| C19 | H6 | sing | 1.08Å | 1.08Å | |
| C | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C | 119.0° | 119.6° |
| C1 | C2 | C3 | 118.7° | 118.2° |
| C1 | C2 | H8 | 120.7° | 120.9° |
| C2 | C1 | H9 | 120.5° | 120.2° |
| C1 | C | N | 123.7° | 121.3° |
| C1 | C | H7 | 118.2° | 119.3° |
| C | C1 | H9 | 120.5° | 120.2° |
| C2 | C3 | N2 | 134.6° | 133.8° |
| C2 | C3 | C4 | 118.2° | 119.1° |
| C3 | C2 | H8 | 120.6° | 120.9° |
| C | N | C4 | 117.1° | 121.5° |
| N | C | H7 | 118.1° | 119.4° |
| O | C6 | N2 | 120.2° | 120.0° |
| O | C6 | C7 | 120.3° | 120.0° |
| N2 | C3 | C4 | 107.0° | 107.1° |
| C3 | N2 | C6 | 127.2° | 125.4° |
| C3 | N2 | N1 | 111.2° | 109.1° |
| C3 | C4 | N | 123.2° | 120.3° |
| C3 | C4 | C5 | 103.7° | 106.1° |
| CL | C8 | C7 | 119.4° | 120.1° |
| CL | C8 | C9 | 118.7° | 120.1° |
| N | C4 | C5 | 132.7° | 133.6° |
| N2 | C6 | C7 | 119.4° | 120.0° |
| C6 | N2 | N1 | 121.6° | 125.5° |
| C6 | C7 | C8 | 119.7° | 120.2° |
| C6 | C7 | C12 | 122.1° | 120.1° |
| N2 | N1 | C5 | 105.1° | 110.0° |
| C4 | C5 | N1 | 112.9° | 107.7° |
| C4 | C5 | C14 | 127.1° | 126.2° |
| C7 | C8 | C9 | 121.8° | 119.8° |
| C8 | C7 | C12 | 118.2° | 119.7° |
| C8 | C9 | C10 | 119.3° | 120.1° |
| C8 | C9 | H10 | 120.3° | 120.0° |
| C7 | C12 | C13 | 121.9° | 120.1° |
| C7 | C12 | C11 | 119.8° | 119.8° |
| F | C13 | C12 | 112.5° | 109.5° |
| F | C13 | F2 | 104.8° | 109.4° |
| F | C13 | F1 | 106.9° | 109.5° |
| N1 | C5 | C14 | 118.9° | 126.1° |
| C5 | C14 | C19 | 119.2° | 120.0° |
| C5 | C14 | C15 | 123.3° | 119.9° |
| C9 | C10 | C11 | 120.2° | 120.4° |
| C9 | C10 | H1 | 119.9° | 119.8° |
| C10 | C9 | H10 | 120.3° | 120.0° |
| C13 | C12 | C11 | 118.3° | 120.1° |
| C12 | C13 | F2 | 112.7° | 109.4° |
| C12 | C13 | F1 | 112.5° | 109.5° |
| C12 | C11 | C10 | 120.6° | 120.2° |
| C12 | C11 | H2 | 119.7° | 119.9° |
| F2 | C13 | F1 | 106.9° | 109.5° |
| C19 | C14 | C15 | 117.5° | 120.1° |
| C14 | C19 | C18 | 120.3° | 120.0° |
| C14 | C19 | H6 | 119.9° | 120.0° |
| C14 | C15 | F3 | 118.4° | 120.0° |
| C14 | C15 | C16 | 123.3° | 120.1° |
| C11 | C10 | H1 | 119.9° | 119.9° |
| C10 | C11 | H2 | 119.7° | 119.9° |
| F3 | C15 | C16 | 117.5° | 119.9° |
| C19 | C18 | O1 | 116.8° | 120.1° |
| C19 | C18 | C17 | 120.7° | 119.9° |
| C18 | C19 | H6 | 119.8° | 120.0° |
| C15 | C16 | C17 | 119.4° | 120.0° |
| C15 | C16 | H3 | 120.3° | 120.0° |
| O1 | C18 | C17 | 122.5° | 120.0° |
| C18 | O1 | H5 | 109.5° | 114.0° |
| C18 | C17 | C16 | 118.5° | 119.9° |
| C18 | C17 | C20 | 121.4° | 120.1° |
| C16 | C17 | C20 | 120.1° | 120.0° |
| C17 | C16 | H3 | 120.3° | 120.0° |
| C17 | C20 | O3 | 118.4° | 120.0° |
| C17 | C20 | O2 | 117.5° | 120.1° |
| O3 | C20 | O2 | 123.9° | 120.0° |
| C20 | O2 | H4 | 109.5° | 117.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C | H9 | 180.0° | 179.7° |
| C1 | C2 | C3 | H8 | 180.0° | 179.7° |
| C2 | C1 | C | N | 0.7° | 0.2° |
| C1 | C2 | C3 | N2 | 174.7° | 179.8° |
| C1 | C2 | C3 | C4 | 1.4° | 0.3° |
| C2 | C1 | C | H7 | 179.3° | 179.8° |
| C | C1 | C2 | C3 | 0.3° | 0.3° |
| C1 | C | N | H7 | 180.0° | 180.0° |
| C1 | C | N | C4 | 0.5° | 0.0° |
| C | C1 | C2 | H8 | 179.8° | 180.0° |
| C2 | C3 | N2 | C4 | 173.9° | 179.9° |
| C2 | C3 | C4 | N | 1.7° | 0.2° |
| C2 | C3 | N2 | C6 | 11.8° | 0.3° |
| C2 | C3 | N2 | N1 | 170.6° | 179.9° |
| C2 | C3 | C4 | C5 | 171.5° | 179.8° |
| C3 | C2 | C1 | H9 | 179.8° | 180.0° |
| C | N | C4 | C3 | 0.8° | 0.1° |
| C | N | C4 | C5 | 170.3° | 180.0° |
| N | C | C1 | H9 | 179.2° | 179.9° |
| O | C6 | N2 | C3 | 7.4° | 5.1° |
| O | C6 | N2 | C7 | 178.3° | 180.0° |
| O | C6 | N2 | N1 | 175.2° | 174.6° |
| O | C6 | C7 | C8 | 106.4° | 86.8° |
| O | C6 | C7 | C12 | 73.4° | 92.6° |
| N2 | C3 | C4 | N | 176.8° | 179.9° |
| C3 | N2 | C6 | N1 | 177.4° | 179.7° |
| C3 | N2 | C6 | C7 | 174.3° | 174.8° |
| N2 | C3 | C4 | C5 | 3.5° | 0.1° |
| C3 | N2 | N1 | C5 | 1.5° | 0.2° |
| N2 | C3 | C2 | H8 | 5.3° | 0.1° |
| C3 | C4 | N | C5 | 171.1° | 180.0° |
| C4 | C3 | N2 | C6 | 174.4° | 179.8° |
| C4 | C3 | N2 | N1 | 3.2° | 0.0° |
| C3 | C4 | C5 | N1 | 2.8° | 0.2° |
| C3 | C4 | C5 | C14 | 171.1° | 180.0° |
| C4 | C3 | C2 | H8 | 178.6° | 180.0° |
| CL | C8 | C7 | C6 | 5.1° | 0.6° |
| CL | C8 | C7 | C9 | 177.0° | 179.1° |
| CL | C8 | C7 | C12 | 175.2° | 180.0° |
| CL | C8 | C9 | C10 | 175.2° | 179.8° |
| CL | C8 | C9 | H10 | 4.7° | 0.2° |
| N | C4 | C5 | N1 | 175.2° | 179.8° |
| N | C4 | C5 | C14 | 16.5° | 0.0° |
| C4 | N | C | H7 | 179.5° | 180.0° |
| N2 | C6 | C7 | C8 | 71.9° | 93.1° |
| N2 | C6 | C7 | C12 | 108.4° | 87.5° |
| C6 | N2 | N1 | C5 | 176.3° | 180.0° |
| C7 | C6 | N2 | N1 | 3.1° | 5.5° |
| C6 | C7 | C8 | C12 | 179.7° | 179.4° |
| C6 | C7 | C8 | C9 | 177.9° | 179.7° |
| C6 | C7 | C12 | C13 | 1.6° | 0.0° |
| C6 | C7 | C12 | C11 | 178.9° | 180.0° |
| N2 | N1 | C5 | C4 | 0.9° | 0.3° |
| N2 | N1 | C5 | C14 | 170.3° | 180.0° |
| C4 | C5 | N1 | C14 | 169.4° | 179.7° |
| C4 | C5 | C14 | C19 | 21.7° | 173.5° |
| C4 | C5 | C14 | C15 | 161.0° | 6.2° |
| C7 | C8 | C9 | C10 | 1.8° | 0.6° |
| C8 | C7 | C12 | C13 | 178.7° | 179.4° |
| C8 | C7 | C12 | C11 | 0.8° | 0.6° |
| C7 | C8 | C9 | H10 | 178.3° | 179.4° |
| C9 | C8 | C7 | C12 | 1.8° | 0.9° |
| C8 | C9 | C10 | H10 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.7° | 0.1° |
| C8 | C9 | C10 | H1 | 179.3° | 179.7° |
| C7 | C12 | C13 | F | 75.5° | 60.0° |
| C7 | C12 | C13 | C11 | 179.5° | 180.0° |
| C7 | C12 | C13 | F2 | 42.7° | 180.0° |
| C7 | C12 | C13 | F1 | 163.6° | 60.0° |
| C7 | C12 | C11 | C10 | 0.2° | 0.0° |
| C7 | C12 | C11 | H2 | 179.8° | 180.0° |
| F | C13 | C12 | F2 | 118.2° | 119.9° |
| F | C13 | C12 | F1 | 120.9° | 120.0° |
| F | C13 | C12 | C11 | 105.0° | 120.0° |
| F | C13 | F2 | F1 | 113.2° | 120.0° |
| N1 | C5 | C14 | C19 | 146.0° | 6.9° |
| N1 | C5 | C14 | C15 | 31.3° | 173.5° |
| C5 | C14 | C19 | C15 | 177.5° | 179.7° |
| C5 | C14 | C15 | F3 | 6.9° | 0.3° |
| C5 | C14 | C19 | C18 | 178.5° | 179.7° |
| C5 | C14 | C15 | C16 | 176.6° | 179.7° |
| C5 | C14 | C19 | H6 | 1.5° | 0.3° |
| C9 | C10 | C11 | C12 | 0.3° | 0.2° |
| C9 | C10 | C11 | H1 | 180.0° | 179.8° |
| C9 | C10 | C11 | H2 | 179.7° | 179.7° |
| C12 | C13 | F2 | F1 | 124.1° | 120.0° |
| C13 | C12 | C11 | C10 | 179.7° | 179.9° |
| C13 | C12 | C11 | H2 | 0.3° | 0.0° |
| C11 | C12 | C13 | F2 | 136.8° | 0.1° |
| C11 | C12 | C13 | F1 | 15.9° | 120.0° |
| C12 | C11 | C10 | H2 | 180.0° | 180.0° |
| C12 | C11 | C10 | H1 | 179.7° | 180.0° |
| C19 | C14 | C15 | F3 | 175.8° | 180.0° |
| C14 | C19 | C18 | H6 | 180.0° | 180.0° |
| C19 | C14 | C15 | C16 | 6.1° | 0.1° |
| C14 | C19 | C18 | O1 | 175.5° | 180.0° |
| C14 | C19 | C18 | C17 | 1.7° | 0.1° |
| C14 | C15 | F3 | C16 | 170.3° | 180.0° |
| C15 | C14 | C19 | C18 | 4.1° | 0.1° |
| C14 | C15 | C16 | C17 | 2.1° | 0.1° |
| C14 | C15 | C16 | H3 | 177.9° | 180.0° |
| C15 | C14 | C19 | H6 | 175.9° | 179.9° |
| C11 | C10 | C9 | H10 | 179.3° | 179.9° |
| F3 | C15 | C16 | C17 | 171.9° | 179.9° |
| F3 | C15 | C16 | H3 | 8.1° | 0.0° |
| C19 | C18 | O1 | C17 | 177.0° | 179.9° |
| C19 | C18 | C17 | C16 | 5.6° | 0.1° |
| C19 | C18 | C17 | C20 | 173.1° | 180.0° |
| C19 | C18 | O1 | H5 | 180.0° | 89.9° |
| C15 | C16 | C17 | C18 | 3.8° | 0.1° |
| C15 | C16 | C17 | H3 | 180.0° | 179.9° |
| C15 | C16 | C17 | C20 | 175.0° | 180.0° |
| O1 | C18 | C17 | C16 | 171.3° | 180.0° |
| O1 | C18 | C17 | C20 | 9.9° | 0.1° |
| O1 | C18 | C19 | H6 | 4.6° | 0.0° |
| C18 | C17 | C16 | C20 | 178.8° | 179.9° |
| C18 | C17 | C20 | O3 | 170.6° | 0.1° |
| C18 | C17 | C20 | O2 | 5.3° | 180.0° |
| C18 | C17 | C16 | H3 | 176.2° | 179.9° |
| C17 | C18 | O1 | H5 | 3.0° | 90.0° |
| C17 | C18 | C19 | H6 | 178.3° | 179.9° |
| C16 | C17 | C20 | O3 | 8.1° | 180.0° |
| C16 | C17 | C20 | O2 | 175.9° | 0.1° |
| C17 | C20 | O3 | O2 | 175.7° | 179.9° |
| C20 | C17 | C16 | H3 | 5.0° | 0.0° |
| C17 | C20 | O2 | H4 | 175.7° | 180.0° |
| O3 | C20 | O2 | H4 | 0.0° | 0.0° |
| H1 | C10 | C11 | H2 | 0.3° | 0.0° |
| H1 | C10 | C9 | H10 | 0.7° | 0.3° |
| H7 | C | C1 | H9 | 0.7° | 0.1° |
| H8 | C2 | C1 | H9 | 0.2° | 0.3° |
