YU4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| N2 | C6 | sing | 1.32Å | 1.34Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | N1 | sing | 1.40Å | 1.46Å | |
| O2 | C10 | doub | 1.22Å | 1.41Å | |
| N1 | C7 | sing | 1.36Å | 1.33Å | |
| N1 | C1 | sing | 1.35Å | 1.36Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | |
| C10 | N3 | sing | 1.35Å | 1.34Å | |
| C10 | C9 | sing | 1.47Å | 1.41Å | |
| N3 | C12 | sing | 1.34Å | 1.34Å | |
| O1 | C1 | doub | 1.22Å | 1.39Å | |
| C1 | C14 | sing | 1.42Å | 1.40Å | |
| C9 | C8 | sing | 1.48Å | 1.53Å | |
| C9 | C11 | doub | 1.36Å | 1.39Å | |
| C8 | C13 | sing | 1.41Å | 1.40Å | |
| C12 | O3 | doub | 1.22Å | 1.40Å | |
| C12 | N4 | sing | 1.34Å | 1.33Å | |
| C11 | N4 | sing | 1.37Å | 1.33Å | |
| C14 | C13 | doub | 1.38Å | 1.40Å | |
| C14 | C15 | sing | 1.48Å | 1.55Å | |
| C15 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.41Å | Aromatic |
| C19 | C18 | sing | 1.53Å | 1.55Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | O4 | sing | 1.43Å | 1.41Å | |
| C17 | O4 | sing | 1.36Å | 1.41Å | |
| C17 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
| C20 | F1 | sing | 1.40Å | 1.36Å | |
| C20 | F2 | sing | 1.40Å | 1.37Å | |
| C20 | F3 | sing | 1.40Å | 1.37Å | |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | CL1 | sing | 1.74Å | 1.78Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| N3 | H6 | sing | 0.97Å | 1.00Å | |
| N4 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C5 | C4 | 121.0° | 120.9° |
| C5 | N2 | C6 | 119.8° | 121.8° |
| N2 | C5 | H3 | 119.5° | 119.6° |
| C5 | C4 | C3 | 119.3° | 119.3° |
| C5 | C4 | H2 | 120.4° | 120.3° |
| C4 | C5 | H3 | 119.5° | 119.6° |
| N2 | C6 | C2 | 122.7° | 120.7° |
| N2 | C6 | H4 | 118.6° | 119.6° |
| C4 | C3 | C2 | 119.1° | 118.3° |
| C3 | C4 | H2 | 120.3° | 120.4° |
| C4 | C3 | H1 | 120.5° | 120.8° |
| C6 | C2 | C3 | 118.1° | 119.1° |
| C6 | C2 | N1 | 120.4° | 120.5° |
| C2 | C6 | H4 | 118.7° | 119.7° |
| C3 | C2 | N1 | 121.5° | 120.5° |
| C2 | C3 | H1 | 120.4° | 120.9° |
| C2 | N1 | C7 | 119.5° | 119.4° |
| C2 | N1 | C1 | 119.3° | 119.5° |
| O2 | C10 | N3 | 117.8° | 120.6° |
| O2 | C10 | C9 | 124.0° | 120.7° |
| C7 | N1 | C1 | 121.1° | 121.1° |
| N1 | C7 | C8 | 120.5° | 120.7° |
| N1 | C7 | H5 | 119.7° | 119.6° |
| N1 | C1 | O1 | 119.1° | 119.9° |
| N1 | C1 | C14 | 121.6° | 120.2° |
| C7 | C8 | C9 | 118.2° | 120.1° |
| C7 | C8 | C13 | 119.4° | 119.7° |
| C8 | C7 | H5 | 119.7° | 119.7° |
| N3 | C10 | C9 | 118.2° | 118.7° |
| C10 | N3 | C12 | 121.1° | 120.3° |
| C10 | N3 | H6 | 119.4° | 119.9° |
| C10 | C9 | C8 | 125.2° | 120.8° |
| C10 | C9 | C11 | 118.5° | 118.4° |
| N3 | C12 | O3 | 119.4° | 119.1° |
| N3 | C12 | N4 | 121.8° | 121.8° |
| C12 | N3 | H6 | 119.4° | 119.8° |
| O1 | C1 | C14 | 119.3° | 119.9° |
| C1 | C14 | C13 | 117.5° | 119.2° |
| C1 | C14 | C15 | 120.4° | 120.4° |
| C8 | C9 | C11 | 116.1° | 120.8° |
| C9 | C8 | C13 | 122.3° | 120.2° |
| C9 | C11 | N4 | 120.2° | 119.5° |
| C9 | C11 | H7 | 119.9° | 120.3° |
| C8 | C13 | C14 | 119.7° | 119.0° |
| C8 | C13 | H9 | 120.1° | 120.5° |
| O3 | C12 | N4 | 118.8° | 119.1° |
| C12 | N4 | C11 | 120.1° | 121.3° |
| C12 | N4 | H8 | 120.0° | 119.3° |
| N4 | C11 | H7 | 119.9° | 120.2° |
| C11 | N4 | H8 | 119.9° | 119.4° |
| C13 | C14 | C15 | 122.0° | 120.4° |
| C14 | C13 | H9 | 120.1° | 120.5° |
| C14 | C15 | C16 | 123.4° | 120.1° |
| C14 | C15 | C23 | 118.8° | 120.1° |
| C16 | C15 | C23 | 117.7° | 119.8° |
| C15 | C16 | C17 | 122.2° | 119.9° |
| C15 | C16 | H10 | 118.9° | 120.1° |
| C15 | C23 | C22 | 120.3° | 119.9° |
| C15 | C23 | H16 | 119.8° | 120.1° |
| C16 | C17 | O4 | 124.5° | 120.0° |
| C16 | C17 | C21 | 118.6° | 120.0° |
| C17 | C16 | H10 | 118.9° | 120.0° |
| C18 | C19 | C20 | 109.6° | 109.5° |
| C19 | C18 | O4 | 114.2° | 109.5° |
| C19 | C18 | H12 | 108.3° | 109.5° |
| C19 | C18 | H11 | 108.3° | 109.4° |
| C18 | C19 | H13 | 109.4° | 109.4° |
| C18 | C19 | H14 | 109.4° | 109.5° |
| C19 | C20 | F1 | 109.4° | 109.4° |
| C19 | C20 | F2 | 111.0° | 109.5° |
| C19 | C20 | F3 | 107.9° | 109.5° |
| C20 | C19 | H13 | 109.4° | 109.5° |
| C20 | C19 | H14 | 109.4° | 109.5° |
| C23 | C22 | C21 | 121.6° | 120.2° |
| C23 | C22 | CL1 | 119.5° | 119.9° |
| C22 | C23 | H16 | 119.9° | 120.0° |
| C18 | O4 | C17 | 117.0° | 117.0° |
| O4 | C18 | H12 | 108.3° | 109.5° |
| O4 | C18 | H11 | 108.3° | 109.5° |
| O4 | C17 | C21 | 116.9° | 120.0° |
| C17 | C21 | C22 | 119.5° | 120.2° |
| C17 | C21 | H15 | 120.2° | 119.9° |
| F1 | C20 | F2 | 108.6° | 109.5° |
| F1 | C20 | F3 | 109.3° | 109.4° |
| F2 | C20 | F3 | 110.6° | 109.5° |
| C21 | C22 | CL1 | 118.9° | 119.9° |
| C22 | C21 | H15 | 120.3° | 119.9° |
| H12 | C18 | H11 | 109.5° | 109.4° |
| H13 | C19 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C5 | C4 | H3 | 180.0° | 180.0° |
| N2 | C5 | C4 | C3 | 0.1° | 0.0° |
| C5 | N2 | C6 | C2 | 0.6° | 0.2° |
| N2 | C5 | C4 | H2 | 179.9° | 179.7° |
| C5 | N2 | C6 | H4 | 179.4° | 179.7° |
| C4 | C5 | N2 | C6 | 0.8° | 0.0° |
| C5 | C4 | C3 | H2 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.9° | 0.3° |
| C5 | C4 | C3 | H1 | 179.1° | 179.7° |
| N2 | C6 | C2 | H4 | 180.0° | 179.5° |
| N2 | C6 | C2 | C3 | 0.3° | 0.5° |
| N2 | C6 | C2 | N1 | 179.5° | 179.4° |
| C6 | N2 | C5 | H3 | 179.2° | 180.0° |
| C4 | C3 | C2 | C6 | 1.1° | 0.5° |
| C4 | C3 | C2 | H1 | 180.0° | 180.0° |
| C4 | C3 | C2 | N1 | 178.8° | 179.4° |
| C3 | C4 | C5 | H3 | 179.9° | 180.0° |
| C6 | C2 | C3 | N1 | 179.9° | 180.0° |
| C6 | C2 | N1 | C7 | 112.9° | 92.6° |
| C6 | C2 | N1 | C1 | 68.5° | 87.4° |
| C6 | C2 | C3 | H1 | 178.9° | 179.5° |
| C3 | C2 | N1 | C7 | 67.2° | 87.4° |
| C3 | C2 | N1 | C1 | 111.4° | 92.6° |
| C2 | C3 | C4 | H2 | 179.2° | 180.0° |
| C3 | C2 | C6 | H4 | 179.6° | 180.0° |
| C2 | N1 | C7 | C1 | 178.6° | 180.0° |
| C2 | N1 | C7 | C8 | 179.5° | 180.0° |
| C2 | N1 | C1 | O1 | 0.5° | 0.2° |
| C2 | N1 | C1 | C14 | 179.7° | 180.0° |
| C2 | N1 | C7 | H5 | 0.5° | 0.3° |
| N1 | C2 | C6 | H4 | 0.5° | 0.1° |
| N1 | C2 | C3 | H1 | 1.2° | 0.6° |
| O2 | C10 | N3 | C9 | 178.4° | 179.7° |
| O2 | C10 | N3 | C12 | 179.9° | 179.7° |
| O2 | C10 | C9 | C8 | 3.6° | 0.3° |
| O2 | C10 | C9 | C11 | 179.5° | 179.7° |
| O2 | C10 | N3 | H6 | 0.1° | 0.2° |
| N1 | C7 | C8 | H5 | 180.0° | 179.7° |
| C7 | N1 | C1 | O1 | 179.1° | 179.8° |
| C7 | N1 | C1 | C14 | 1.2° | 0.0° |
| N1 | C7 | C8 | C9 | 178.5° | 179.7° |
| N1 | C7 | C8 | C13 | 1.7° | 0.3° |
| C1 | N1 | C7 | C8 | 1.9° | 0.1° |
| N1 | C1 | O1 | C14 | 179.8° | 179.7° |
| N1 | C1 | C14 | C13 | 0.3° | 0.3° |
| N1 | C1 | C14 | C15 | 177.8° | 180.0° |
| C1 | N1 | C7 | H5 | 178.1° | 179.7° |
| C7 | C8 | C9 | C10 | 35.8° | 117.8° |
| C7 | C8 | C9 | C13 | 176.7° | 179.9° |
| C7 | C8 | C9 | C11 | 140.2° | 62.2° |
| C7 | C8 | C13 | C14 | 0.8° | 0.6° |
| C7 | C8 | C13 | H9 | 179.2° | 180.0° |
| C10 | N3 | C12 | H6 | 180.0° | 179.9° |
| N3 | C10 | C9 | C8 | 178.2° | 180.0° |
| N3 | C10 | C9 | C11 | 2.2° | 0.0° |
| C10 | N3 | C12 | O3 | 180.0° | 180.0° |
| C10 | N3 | C12 | N4 | 0.3° | 0.0° |
| C9 | C10 | N3 | C12 | 1.5° | 0.0° |
| C10 | C9 | C8 | C11 | 176.1° | 180.0° |
| C10 | C9 | C8 | C13 | 147.5° | 62.2° |
| C10 | C9 | C11 | N4 | 1.7° | 0.1° |
| C10 | C9 | C11 | H7 | 178.3° | 180.0° |
| C9 | C10 | N3 | H6 | 178.5° | 179.9° |
| N3 | C12 | O3 | N4 | 179.8° | 180.0° |
| N3 | C12 | N4 | C11 | 0.3° | 0.0° |
| N3 | C12 | N4 | H8 | 179.7° | 179.9° |
| O1 | C1 | C14 | C13 | 180.0° | 179.9° |
| O1 | C1 | C14 | C15 | 1.9° | 0.3° |
| C1 | C14 | C13 | C8 | 0.1° | 0.6° |
| C1 | C14 | C13 | C15 | 178.1° | 179.6° |
| C1 | C14 | C15 | C16 | 41.0° | 65.0° |
| C1 | C14 | C15 | C23 | 136.8° | 114.7° |
| C1 | C14 | C13 | H9 | 179.9° | 180.0° |
| C8 | C9 | C11 | N4 | 178.0° | 180.0° |
| C9 | C8 | C13 | C14 | 177.5° | 179.4° |
| C9 | C8 | C7 | H5 | 1.5° | 0.0° |
| C8 | C9 | C11 | H7 | 2.0° | 0.0° |
| C9 | C8 | C13 | H9 | 2.5° | 0.1° |
| C11 | C9 | C8 | C13 | 36.5° | 117.9° |
| C9 | C11 | N4 | C12 | 0.5° | 0.1° |
| C9 | C11 | N4 | H7 | 180.0° | 179.9° |
| C9 | C11 | N4 | H8 | 179.5° | 179.9° |
| C8 | C13 | C14 | H9 | 180.0° | 179.4° |
| C8 | C13 | C14 | C15 | 177.9° | 179.7° |
| C13 | C8 | C7 | H5 | 178.3° | 180.0° |
| O3 | C12 | N4 | C11 | 179.5° | 180.0° |
| O3 | C12 | N3 | H6 | 0.1° | 0.1° |
| O3 | C12 | N4 | H8 | 0.5° | 0.1° |
| C12 | N4 | C11 | H8 | 180.0° | 179.9° |
| C12 | N4 | C11 | H7 | 179.5° | 180.0° |
| N4 | C12 | N3 | H6 | 179.7° | 179.9° |
| C13 | C14 | C15 | C16 | 141.0° | 115.3° |
| C13 | C14 | C15 | C23 | 41.2° | 64.9° |
| C14 | C15 | C16 | C23 | 177.8° | 179.7° |
| C14 | C15 | C16 | C17 | 178.8° | 180.0° |
| C14 | C15 | C23 | C22 | 178.4° | 180.0° |
| C14 | C15 | C16 | H10 | 1.2° | 0.0° |
| C14 | C15 | C23 | H16 | 1.6° | 0.0° |
| C15 | C14 | C13 | H9 | 2.0° | 0.4° |
| C15 | C16 | C17 | H10 | 180.0° | 180.0° |
| C16 | C15 | C23 | C22 | 0.5° | 0.3° |
| C15 | C16 | C17 | O4 | 179.8° | 180.0° |
| C15 | C16 | C17 | C21 | 0.6° | 0.0° |
| C16 | C15 | C23 | H16 | 179.5° | 179.7° |
| C23 | C15 | C16 | C17 | 1.0° | 0.3° |
| C15 | C23 | C22 | H16 | 180.0° | 180.0° |
| C15 | C23 | C22 | C21 | 0.5° | 0.0° |
| C15 | C23 | C22 | CL1 | 179.0° | 180.0° |
| C23 | C15 | C16 | H10 | 179.0° | 179.7° |
| C16 | C17 | O4 | C18 | 21.1° | 180.0° |
| C16 | C17 | O4 | C21 | 179.5° | 180.0° |
| C16 | C17 | C21 | C22 | 0.3° | 0.3° |
| C16 | C17 | C21 | H15 | 179.7° | 180.0° |
| C18 | C19 | C20 | H13 | 120.0° | 120.0° |
| C18 | C19 | C20 | H14 | 120.0° | 120.0° |
| C19 | C18 | O4 | H12 | 120.7° | 120.0° |
| C19 | C18 | O4 | H11 | 120.7° | 120.0° |
| C19 | C18 | O4 | C17 | 116.8° | 180.0° |
| C18 | C19 | C20 | F1 | 132.4° | 60.0° |
| C18 | C19 | C20 | F2 | 107.8° | 180.0° |
| C18 | C19 | C20 | F3 | 13.5° | 60.0° |
| C19 | C18 | H12 | H11 | 117.9° | 119.9° |
| C18 | C19 | H13 | H14 | 119.9° | 120.0° |
| C20 | C19 | C18 | O4 | 50.7° | 180.0° |
| C19 | C20 | F1 | F2 | 121.3° | 120.0° |
| C19 | C20 | F1 | F3 | 118.0° | 120.0° |
| C19 | C20 | F2 | F3 | 119.7° | 120.0° |
| C20 | C19 | C18 | H12 | 70.0° | 60.0° |
| C20 | C19 | C18 | H11 | 171.4° | 60.0° |
| C20 | C19 | H13 | H14 | 119.9° | 120.0° |
| C23 | C22 | C21 | C17 | 0.9° | 0.2° |
| C23 | C22 | C21 | CL1 | 178.6° | 179.9° |
| C23 | C22 | C21 | H15 | 179.1° | 180.0° |
| C18 | O4 | C17 | C21 | 158.4° | 0.0° |
| O4 | C18 | H12 | H11 | 117.8° | 120.0° |
| O4 | C18 | C19 | H13 | 69.3° | 60.0° |
| O4 | C18 | C19 | H14 | 170.7° | 60.0° |
| O4 | C17 | C21 | C22 | 179.2° | 179.7° |
| O4 | C17 | C16 | H10 | 0.2° | 0.0° |
| C17 | O4 | C18 | H12 | 122.5° | 60.0° |
| C17 | O4 | C18 | H11 | 3.9° | 60.0° |
| O4 | C17 | C21 | H15 | 0.8° | 0.0° |
| C17 | C21 | C22 | H15 | 180.0° | 179.8° |
| C17 | C21 | C22 | CL1 | 179.5° | 179.7° |
| C21 | C17 | C16 | H10 | 179.4° | 180.0° |
| F1 | C20 | F2 | F3 | 120.0° | 120.0° |
| F1 | C20 | C19 | H13 | 12.4° | 60.0° |
| F1 | C20 | C19 | H14 | 107.6° | 180.0° |
| F2 | C20 | C19 | H13 | 132.2° | 60.0° |
| F2 | C20 | C19 | H14 | 12.2° | 60.0° |
| F3 | C20 | C19 | H13 | 106.5° | 179.9° |
| F3 | C20 | C19 | H14 | 133.5° | 60.0° |
| C21 | C22 | C23 | H16 | 179.6° | 180.0° |
| CL1 | C22 | C23 | H16 | 1.0° | 0.0° |
| CL1 | C22 | C21 | H15 | 0.5° | 0.1° |
| H2 | C4 | C5 | H3 | 0.1° | 0.3° |
| H2 | C4 | C3 | H1 | 0.8° | 0.0° |
| H7 | C11 | N4 | H8 | 0.5° | 0.1° |
| H12 | C18 | C19 | H13 | 170.0° | 60.0° |
| H12 | C18 | C19 | H14 | 50.0° | 180.0° |
| H11 | C18 | C19 | H13 | 51.4° | 180.0° |
| H11 | C18 | C19 | H14 | 68.6° | 60.1° |
