4Y5
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 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| O | C7 | doub | 1.21Å | 1.22Å | |
| C3 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C3 | N1 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | F | sing | 1.35Å | 1.35Å | |
| CL | C13 | sing | 1.74Å | 1.73Å | |
| C7 | N1 | sing | 1.35Å | 1.40Å | |
| C7 | C8 | sing | 1.48Å | 1.51Å | |
| C4 | C6 | sing | 1.47Å | 1.45Å | Aromatic |
| N1 | N | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
| F1 | C14 | sing | 1.40Å | 1.32Å | |
| C6 | N | doub | 1.31Å | 1.32Å | Aromatic |
| C6 | C15 | sing | 1.48Å | 1.49Å | |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C14 | sing | 1.51Å | 1.50Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | F2 | sing | 1.40Å | 1.35Å | |
| C14 | F3 | sing | 1.40Å | 1.32Å | |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C20 | doub | 1.40Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| F4 | C16 | sing | 1.35Å | 1.35Å | |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.37Å | Aromatic |
| C19 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.40Å | Aromatic |
| C18 | C21 | sing | 1.48Å | 1.51Å | |
| C21 | O1 | doub | 1.21Å | 1.26Å | |
| C21 | O2 | sing | 1.35Å | 1.26Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| O2 | H6 | sing | 0.97Å | 0.95Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C | 120.5° | 120.6° |
| C1 | C2 | C3 | 119.4° | 119.9° |
| C2 | C1 | H1 | 119.7° | 119.7° |
| C1 | C2 | H2 | 120.3° | 120.0° |
| C1 | C | C5 | 118.6° | 120.4° |
| C | C1 | H1 | 119.7° | 119.7° |
| C1 | C | H9 | 120.7° | 119.8° |
| C2 | C3 | C4 | 121.8° | 119.6° |
| C2 | C3 | N1 | 132.1° | 133.6° |
| C3 | C2 | H2 | 120.3° | 120.1° |
| C | C5 | C4 | 123.9° | 119.6° |
| C | C5 | F | 118.1° | 120.2° |
| C5 | C | H9 | 120.7° | 119.8° |
| O | C7 | N1 | 121.0° | 120.0° |
| O | C7 | C8 | 120.2° | 120.0° |
| C4 | C3 | N1 | 106.1° | 106.9° |
| C3 | C4 | C5 | 115.8° | 119.9° |
| C3 | C4 | C6 | 105.2° | 106.3° |
| C3 | N1 | C7 | 128.9° | 125.4° |
| C3 | N1 | N | 111.4° | 109.2° |
| C4 | C5 | F | 118.0° | 120.2° |
| C5 | C4 | C6 | 139.0° | 133.8° |
| CL | C13 | C8 | 119.3° | 120.1° |
| CL | C13 | C12 | 119.4° | 120.1° |
| N1 | C7 | C8 | 117.8° | 120.0° |
| C7 | N1 | N | 119.7° | 125.4° |
| C7 | C8 | C13 | 119.4° | 120.1° |
| C7 | C8 | C9 | 121.4° | 120.2° |
| C4 | C6 | N | 111.2° | 107.7° |
| C4 | C6 | C15 | 130.0° | 126.2° |
| N1 | N | C6 | 106.0° | 109.9° |
| C8 | C13 | C12 | 121.3° | 119.8° |
| C13 | C8 | C9 | 119.1° | 119.7° |
| C13 | C12 | C11 | 119.3° | 120.1° |
| C13 | C12 | H4 | 120.3° | 119.9° |
| C8 | C9 | C14 | 121.2° | 120.0° |
| C8 | C9 | C10 | 119.4° | 119.9° |
| F1 | C14 | C9 | 112.0° | 109.5° |
| F1 | C14 | F2 | 106.3° | 109.4° |
| F1 | C14 | F3 | 106.6° | 109.5° |
| N | C6 | C15 | 118.8° | 126.1° |
| C6 | C15 | C20 | 121.2° | 120.0° |
| C6 | C15 | C16 | 121.8° | 119.9° |
| C12 | C11 | C10 | 120.4° | 120.3° |
| C12 | C11 | H3 | 119.8° | 119.8° |
| C11 | C12 | H4 | 120.4° | 119.9° |
| C14 | C9 | C10 | 119.4° | 120.1° |
| C9 | C14 | F2 | 112.5° | 109.5° |
| C9 | C14 | F3 | 113.0° | 109.5° |
| C9 | C10 | C11 | 120.5° | 120.2° |
| C9 | C10 | H10 | 119.7° | 119.9° |
| F2 | C14 | F3 | 106.0° | 109.5° |
| C10 | C11 | H3 | 119.8° | 119.8° |
| C11 | C10 | H10 | 119.8° | 119.9° |
| C20 | C15 | C16 | 116.8° | 120.0° |
| C15 | C20 | C19 | 120.8° | 120.1° |
| C15 | C20 | H8 | 119.6° | 120.0° |
| C15 | C16 | F4 | 118.8° | 120.1° |
| C15 | C16 | C17 | 123.6° | 119.9° |
| F4 | C16 | C17 | 117.6° | 120.0° |
| C20 | C19 | C18 | 120.7° | 120.0° |
| C20 | C19 | H7 | 119.7° | 120.0° |
| C19 | C20 | H8 | 119.6° | 120.0° |
| C16 | C17 | C18 | 119.0° | 120.0° |
| C16 | C17 | H5 | 120.5° | 120.1° |
| C19 | C18 | C17 | 119.1° | 120.0° |
| C19 | C18 | C21 | 121.7° | 120.0° |
| C18 | C19 | H7 | 119.7° | 120.0° |
| C17 | C18 | C21 | 119.1° | 120.0° |
| C18 | C17 | H5 | 120.5° | 120.0° |
| C18 | C21 | O1 | 118.9° | 120.0° |
| C18 | C21 | O2 | 117.1° | 120.0° |
| O1 | C21 | O2 | 124.0° | 120.0° |
| C21 | O2 | H6 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C2 | C1 | C | C5 | 0.1° | 0.1° |
| C1 | C2 | C3 | C4 | 0.6° | 0.1° |
| C1 | C2 | C3 | N1 | 179.9° | 180.0° |
| C2 | C1 | C | H9 | 179.9° | 179.9° |
| C | C1 | C2 | C3 | 0.4° | 0.1° |
| C1 | C | C5 | H9 | 180.0° | 180.0° |
| C1 | C | C5 | C4 | 0.1° | 0.0° |
| C1 | C | C5 | F | 179.7° | 180.0° |
| C | C1 | C2 | H2 | 179.6° | 180.0° |
| C2 | C3 | C4 | N1 | 179.6° | 180.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C2 | C3 | N1 | C7 | 1.1° | 0.0° |
| C2 | C3 | C4 | C6 | 179.3° | 180.0° |
| C2 | C3 | N1 | N | 179.5° | 179.9° |
| C3 | C2 | C1 | H1 | 179.6° | 179.8° |
| C | C5 | C4 | C3 | 0.3° | 0.0° |
| C | C5 | C4 | F | 179.7° | 180.0° |
| C | C5 | C4 | C6 | 179.5° | 180.0° |
| C5 | C | C1 | H1 | 179.9° | 179.7° |
| O | C7 | N1 | C3 | 5.2° | 5.0° |
| O | C7 | N1 | C8 | 168.2° | 180.0° |
| O | C7 | N1 | N | 173.1° | 174.9° |
| O | C7 | C8 | C13 | 92.7° | 88.5° |
| O | C7 | C8 | C9 | 85.5° | 91.5° |
| C3 | C4 | C5 | C6 | 179.8° | 180.0° |
| C3 | C4 | C5 | F | 179.4° | 180.0° |
| C4 | C3 | N1 | C7 | 178.4° | 180.0° |
| C4 | C3 | N1 | N | 0.1° | 0.1° |
| C3 | C4 | C6 | N | 0.4° | 0.0° |
| C3 | C4 | C6 | C15 | 178.8° | 180.0° |
| C4 | C3 | C2 | H2 | 179.4° | 180.0° |
| N1 | C3 | C4 | C5 | 179.9° | 180.0° |
| C3 | N1 | C7 | N | 178.2° | 179.9° |
| C3 | N1 | C7 | C8 | 173.4° | 175.0° |
| N1 | C3 | C4 | C6 | 0.3° | 0.0° |
| C3 | N1 | N | C6 | 0.2° | 0.1° |
| N1 | C3 | C2 | H2 | 0.1° | 0.1° |
| C5 | C4 | C6 | N | 179.8° | 179.9° |
| C5 | C4 | C6 | C15 | 1.0° | 0.0° |
| C4 | C5 | C | H9 | 179.9° | 180.0° |
| F | C5 | C4 | C6 | 0.7° | 0.0° |
| F | C5 | C | H9 | 0.4° | 0.0° |
| CL | C13 | C8 | C7 | 5.8° | 0.3° |
| CL | C13 | C8 | C12 | 177.9° | 180.0° |
| CL | C13 | C8 | C9 | 175.9° | 179.7° |
| CL | C13 | C12 | C11 | 176.4° | 179.9° |
| CL | C13 | C12 | H4 | 3.7° | 0.1° |
| N1 | C7 | C8 | C13 | 75.6° | 91.5° |
| N1 | C7 | C8 | C9 | 106.2° | 88.5° |
| C7 | N1 | N | C6 | 178.4° | 180.0° |
| C8 | C7 | N1 | N | 4.9° | 5.1° |
| C7 | C8 | C13 | C9 | 178.3° | 180.0° |
| C7 | C8 | C13 | C12 | 176.4° | 179.7° |
| C7 | C8 | C9 | C14 | 2.9° | 0.0° |
| C7 | C8 | C9 | C10 | 177.0° | 179.4° |
| C4 | C6 | N | N1 | 0.3° | 0.0° |
| C4 | C6 | N | C15 | 179.3° | 180.0° |
| C4 | C6 | C15 | C20 | 129.1° | 46.6° |
| C4 | C6 | C15 | C16 | 45.5° | 132.8° |
| N1 | N | C6 | C15 | 179.0° | 180.0° |
| C8 | C13 | C12 | C11 | 1.5° | 0.1° |
| C13 | C8 | C9 | C14 | 178.9° | 180.0° |
| C13 | C8 | C9 | C10 | 1.2° | 0.6° |
| C8 | C13 | C12 | H4 | 178.5° | 179.9° |
| C12 | C13 | C8 | C9 | 1.9° | 0.3° |
| C13 | C12 | C11 | H4 | 180.0° | 179.8° |
| C13 | C12 | C11 | C10 | 0.4° | 0.1° |
| C13 | C12 | C11 | H3 | 179.6° | 179.7° |
| C8 | C9 | C14 | F1 | 75.7° | 60.0° |
| C8 | C9 | C14 | C10 | 179.9° | 179.5° |
| C8 | C9 | C14 | F2 | 43.9° | 180.0° |
| C8 | C9 | C14 | F3 | 163.8° | 60.0° |
| C8 | C9 | C10 | C11 | 0.2° | 0.6° |
| C8 | C9 | C10 | H10 | 179.9° | 179.5° |
| F1 | C14 | C9 | F2 | 119.6° | 120.0° |
| F1 | C14 | C9 | F3 | 120.4° | 120.0° |
| F1 | C14 | C9 | C10 | 104.1° | 119.4° |
| F1 | C14 | F2 | F3 | 113.1° | 120.0° |
| N | C6 | C15 | C20 | 50.1° | 133.3° |
| N | C6 | C15 | C16 | 135.4° | 47.3° |
| C6 | C15 | C20 | C16 | 174.8° | 179.4° |
| C6 | C15 | C16 | F4 | 8.2° | 0.3° |
| C6 | C15 | C20 | C19 | 173.0° | 180.0° |
| C6 | C15 | C16 | C17 | 172.3° | 180.0° |
| C6 | C15 | C20 | H8 | 7.0° | 0.3° |
| C12 | C11 | C10 | C9 | 0.3° | 0.4° |
| C12 | C11 | C10 | H3 | 180.0° | 179.6° |
| C12 | C11 | C10 | H10 | 179.7° | 179.7° |
| C9 | C14 | F2 | F3 | 123.9° | 120.0° |
| C14 | C9 | C10 | C11 | 180.0° | 180.0° |
| C14 | C9 | C10 | H10 | 0.0° | 0.0° |
| C10 | C9 | C14 | F2 | 136.2° | 0.6° |
| C10 | C9 | C14 | F3 | 16.3° | 120.6° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | H3 | 179.7° | 180.0° |
| C10 | C11 | C12 | H4 | 179.6° | 180.0° |
| C20 | C15 | C16 | F4 | 177.0° | 179.7° |
| C15 | C20 | C19 | H8 | 180.0° | 179.6° |
| C20 | C15 | C16 | C17 | 2.5° | 0.6° |
| C15 | C20 | C19 | C18 | 0.4° | 0.4° |
| C15 | C20 | C19 | H7 | 179.6° | 179.7° |
| C15 | C16 | F4 | C17 | 179.5° | 179.7° |
| C16 | C15 | C20 | C19 | 1.8° | 0.6° |
| C15 | C16 | C17 | C18 | 1.6° | 0.3° |
| C15 | C16 | C17 | H5 | 178.4° | 179.7° |
| C16 | C15 | C20 | H8 | 178.2° | 179.7° |
| F4 | C16 | C17 | C18 | 177.9° | 180.0° |
| F4 | C16 | C17 | H5 | 2.1° | 0.0° |
| C20 | C19 | C18 | H7 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.5° | 0.1° |
| C20 | C19 | C18 | C21 | 179.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.0° | 0.0° |
| C16 | C17 | C18 | H5 | 180.0° | 180.0° |
| C16 | C17 | C18 | C21 | 178.5° | 180.0° |
| C19 | C18 | C17 | C21 | 178.5° | 180.0° |
| C19 | C18 | C21 | O1 | 0.8° | 180.0° |
| C19 | C18 | C21 | O2 | 178.7° | 0.0° |
| C19 | C18 | C17 | H5 | 180.0° | 180.0° |
| C18 | C19 | C20 | H8 | 179.6° | 180.0° |
| C17 | C18 | C21 | O1 | 179.3° | 0.0° |
| C17 | C18 | C21 | O2 | 0.2° | 180.0° |
| C17 | C18 | C19 | H7 | 179.5° | 180.0° |
| C18 | C21 | O1 | O2 | 179.5° | 180.0° |
| C21 | C18 | C17 | H5 | 1.5° | 0.1° |
| C18 | C21 | O2 | H6 | 179.5° | 180.0° |
| C21 | C18 | C19 | H7 | 1.0° | 0.0° |
| O1 | C21 | O2 | H6 | 0.0° | 0.0° |
| H1 | C1 | C2 | H2 | 0.3° | 0.3° |
| H1 | C1 | C | H9 | 0.1° | 0.3° |
| H3 | C11 | C12 | H4 | 0.4° | 0.4° |
| H3 | C11 | C10 | H10 | 0.3° | 0.1° |
| H7 | C19 | C20 | H8 | 0.4° | 0.0° |
