YTJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| N2 | C3 | doub | 1.32Å | 1.34Å | Aromatic |
| C6 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| N3 | C11 | trip | 1.14Å | 1.13Å | |
| C2 | N1 | sing | 1.40Å | 1.45Å | |
| C11 | C10 | sing | 1.43Å | 1.53Å | |
| N1 | C7 | sing | 1.36Å | 1.34Å | |
| N1 | C1 | sing | 1.35Å | 1.35Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | |
| C10 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.41Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| O1 | C1 | doub | 1.22Å | 1.39Å | |
| C1 | C17 | sing | 1.42Å | 1.38Å | |
| C8 | C9 | sing | 1.48Å | 1.53Å | |
| C8 | C16 | sing | 1.41Å | 1.39Å | |
| C9 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | |
| C17 | C18 | sing | 1.48Å | 1.54Å | |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C26 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| C23 | O2 | sing | 1.43Å | 1.39Å | |
| O3 | C24 | sing | 1.43Å | 1.40Å | |
| O3 | C25 | sing | 1.43Å | 1.40Å | |
| C22 | O2 | sing | 1.36Å | 1.40Å | |
| C22 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | CL1 | sing | 1.74Å | 1.78Å | |
| C24 | H15 | sing | 1.09Å | 1.10Å | |
| C24 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| C25 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| C26 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H1 | 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 | |
| C7 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | N2 | 120.4° | 120.9° |
| C4 | C5 | C6 | 119.0° | 119.2° |
| C5 | C4 | H2 | 119.8° | 119.5° |
| C4 | C5 | H3 | 120.5° | 120.4° |
| C4 | N2 | C3 | 121.8° | 121.8° |
| N2 | C4 | H2 | 119.8° | 119.6° |
| C5 | C6 | C2 | 118.8° | 118.4° |
| C6 | C5 | H3 | 120.5° | 120.4° |
| C5 | C6 | H4 | 120.6° | 120.8° |
| N2 | C3 | C2 | 119.9° | 120.7° |
| N2 | C3 | H1 | 120.0° | 119.7° |
| C6 | C2 | C3 | 120.1° | 119.0° |
| C6 | C2 | N1 | 122.2° | 120.4° |
| C2 | C6 | H4 | 120.6° | 120.9° |
| C3 | C2 | N1 | 117.6° | 120.6° |
| C2 | C3 | H1 | 120.1° | 119.6° |
| N3 | C11 | C10 | 179.2° | 180.0° |
| C2 | N1 | C7 | 117.8° | 119.5° |
| C2 | N1 | C1 | 120.2° | 119.5° |
| C11 | C10 | C12 | 115.5° | 120.2° |
| C11 | C10 | C9 | 124.5° | 120.2° |
| C7 | N1 | C1 | 121.9° | 121.1° |
| N1 | C7 | C8 | 120.4° | 120.8° |
| N1 | C7 | H5 | 119.8° | 119.6° |
| N1 | C1 | O1 | 121.9° | 119.8° |
| N1 | C1 | C17 | 120.3° | 120.3° |
| C7 | C8 | C9 | 120.6° | 120.2° |
| C7 | C8 | C16 | 118.7° | 119.6° |
| C8 | C7 | H5 | 119.8° | 119.6° |
| C12 | C10 | C9 | 120.0° | 119.6° |
| C10 | C12 | C13 | 120.6° | 120.0° |
| C10 | C12 | H6 | 119.7° | 120.0° |
| C10 | C9 | C8 | 125.0° | 120.2° |
| C10 | C9 | C15 | 118.6° | 119.6° |
| C12 | C13 | C14 | 119.9° | 120.4° |
| C13 | C12 | H6 | 119.7° | 120.0° |
| C12 | C13 | H7 | 120.1° | 119.8° |
| O1 | C1 | C17 | 117.8° | 119.8° |
| C1 | C17 | C16 | 118.8° | 119.2° |
| C1 | C17 | C18 | 121.5° | 120.4° |
| C9 | C8 | C16 | 120.8° | 120.2° |
| C8 | C9 | C15 | 116.4° | 120.2° |
| C8 | C16 | C17 | 120.0° | 119.0° |
| C8 | C16 | H10 | 120.0° | 120.5° |
| C9 | C15 | C14 | 121.1° | 120.1° |
| C9 | C15 | H9 | 119.5° | 119.9° |
| C13 | C14 | C15 | 119.8° | 120.4° |
| C14 | C13 | H7 | 120.1° | 119.8° |
| C13 | C14 | H8 | 120.1° | 119.8° |
| C16 | C17 | C18 | 119.7° | 120.4° |
| C17 | C16 | H10 | 120.0° | 120.5° |
| C17 | C18 | C26 | 121.7° | 120.1° |
| C17 | C18 | C19 | 118.7° | 120.1° |
| C15 | C14 | H8 | 120.1° | 119.8° |
| C14 | C15 | H9 | 119.4° | 120.0° |
| C26 | C18 | C19 | 119.6° | 119.8° |
| C18 | C26 | C22 | 119.9° | 119.8° |
| C18 | C26 | H20 | 120.0° | 120.1° |
| C18 | C19 | C20 | 120.0° | 120.0° |
| C18 | C19 | H11 | 120.0° | 120.0° |
| C26 | C22 | O2 | 122.3° | 120.0° |
| C26 | C22 | C21 | 120.0° | 120.0° |
| C22 | C26 | H20 | 120.0° | 120.1° |
| C19 | C20 | C21 | 120.4° | 120.1° |
| C19 | C20 | CL1 | 120.7° | 119.9° |
| C20 | C19 | H11 | 120.0° | 120.0° |
| C24 | C23 | O2 | 109.8° | 109.5° |
| C23 | C24 | O3 | 110.4° | 109.5° |
| C23 | C24 | H15 | 109.2° | 109.5° |
| C23 | C24 | H16 | 109.3° | 109.4° |
| C24 | C23 | H13 | 109.4° | 109.5° |
| C24 | C23 | H14 | 109.4° | 109.5° |
| C23 | O2 | C22 | 114.7° | 117.0° |
| O2 | C23 | H13 | 109.4° | 109.5° |
| O2 | C23 | H14 | 109.4° | 109.5° |
| C24 | O3 | C25 | 113.5° | 114.0° |
| O3 | C24 | H15 | 109.2° | 109.5° |
| O3 | C24 | H16 | 109.2° | 109.5° |
| O3 | C25 | H19 | 109.5° | 109.4° |
| O3 | C25 | H17 | 109.5° | 109.5° |
| O3 | C25 | H18 | 109.5° | 109.5° |
| O2 | C22 | C21 | 117.7° | 120.0° |
| C22 | C21 | C20 | 120.0° | 120.2° |
| C22 | C21 | H12 | 120.0° | 119.9° |
| C21 | C20 | CL1 | 118.8° | 120.0° |
| C20 | C21 | H12 | 120.0° | 119.9° |
| H15 | C24 | H16 | 109.5° | 109.5° |
| H13 | C23 | H14 | 109.5° | 109.4° |
| H19 | C25 | H17 | 109.4° | 109.4° |
| H19 | C25 | H18 | 109.5° | 109.5° |
| H17 | C25 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | N2 | H2 | 180.0° | 179.7° |
| C4 | C5 | C6 | H3 | 180.0° | 179.7° |
| C5 | C4 | N2 | C3 | 0.6° | 0.3° |
| C4 | C5 | C6 | C2 | 0.4° | 0.0° |
| C4 | C5 | C6 | H4 | 179.6° | 179.9° |
| N2 | C4 | C5 | C6 | 0.1° | 0.3° |
| C4 | N2 | C3 | C2 | 1.3° | 0.0° |
| C4 | N2 | C3 | H1 | 178.7° | 180.0° |
| N2 | C4 | C5 | H3 | 179.9° | 180.0° |
| C5 | C6 | C2 | H4 | 180.0° | 180.0° |
| C5 | C6 | C2 | C3 | 1.2° | 0.3° |
| C5 | C6 | C2 | N1 | 179.5° | 180.0° |
| C6 | C5 | C4 | H2 | 179.9° | 180.0° |
| N2 | C3 | C2 | C6 | 1.6° | 0.3° |
| N2 | C3 | C2 | H1 | 180.0° | 179.9° |
| N2 | C3 | C2 | N1 | 180.0° | 180.0° |
| C3 | N2 | C4 | H2 | 179.4° | 180.0° |
| C6 | C2 | C3 | N1 | 178.4° | 179.7° |
| C6 | C2 | N1 | C7 | 61.5° | 112.1° |
| C6 | C2 | N1 | C1 | 119.5° | 67.9° |
| C6 | C2 | C3 | H1 | 178.4° | 179.8° |
| C2 | C6 | C5 | H3 | 179.6° | 179.7° |
| C3 | C2 | N1 | C7 | 116.9° | 67.6° |
| C3 | C2 | N1 | C1 | 62.1° | 112.4° |
| C3 | C2 | C6 | H4 | 178.8° | 179.6° |
| N3 | C11 | C10 | C12 | 5.4° | 100.6° |
| N3 | C11 | C10 | C9 | 174.1° | 79.7° |
| C2 | N1 | C7 | C1 | 179.0° | 180.0° |
| C2 | N1 | C7 | C8 | 178.7° | 179.9° |
| C2 | N1 | C1 | O1 | 1.0° | 0.3° |
| C2 | N1 | C1 | C17 | 178.6° | 179.9° |
| N1 | C2 | C3 | H1 | 0.0° | 0.1° |
| N1 | C2 | C6 | H4 | 0.5° | 0.0° |
| C2 | N1 | C7 | H5 | 1.3° | 0.0° |
| C11 | C10 | C12 | C9 | 179.5° | 179.7° |
| C11 | C10 | C12 | C13 | 179.9° | 180.0° |
| C11 | C10 | C9 | C8 | 1.1° | 0.0° |
| C11 | C10 | C9 | C15 | 179.9° | 179.8° |
| C11 | C10 | C12 | H6 | 0.1° | 0.1° |
| N1 | C7 | C8 | H5 | 180.0° | 179.9° |
| C7 | N1 | C1 | O1 | 180.0° | 179.7° |
| C7 | N1 | C1 | C17 | 0.3° | 0.0° |
| N1 | C7 | C8 | C9 | 178.7° | 179.9° |
| N1 | C7 | C8 | C16 | 0.7° | 0.0° |
| C1 | N1 | C7 | C8 | 0.3° | 0.0° |
| N1 | C1 | O1 | C17 | 179.6° | 179.7° |
| N1 | C1 | C17 | C16 | 0.8° | 0.0° |
| N1 | C1 | C17 | C18 | 179.5° | 180.0° |
| C1 | N1 | C7 | H5 | 179.7° | 179.9° |
| C7 | C8 | C9 | C10 | 43.6° | 75.0° |
| C7 | C8 | C9 | C16 | 178.0° | 180.0° |
| C7 | C8 | C9 | C15 | 135.2° | 105.2° |
| C7 | C8 | C16 | C17 | 1.1° | 0.0° |
| C7 | C8 | C16 | H10 | 178.9° | 180.0° |
| C10 | C12 | C13 | H6 | 180.0° | 180.0° |
| C12 | C10 | C9 | C8 | 179.5° | 179.7° |
| C12 | C10 | C9 | C15 | 0.7° | 0.5° |
| C10 | C12 | C13 | C14 | 0.2° | 0.0° |
| C10 | C12 | C13 | H7 | 179.8° | 179.9° |
| C9 | C10 | C12 | C13 | 0.4° | 0.2° |
| C10 | C9 | C8 | C15 | 178.8° | 179.8° |
| C10 | C9 | C8 | C16 | 138.4° | 105.1° |
| C10 | C9 | C15 | C14 | 0.4° | 0.5° |
| C9 | C10 | C12 | H6 | 179.6° | 179.8° |
| C10 | C9 | C15 | H9 | 179.6° | 179.7° |
| C12 | C13 | C14 | H7 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.5° | 0.1° |
| C12 | C13 | C14 | H8 | 179.5° | 180.0° |
| O1 | C1 | C17 | C16 | 179.6° | 179.7° |
| O1 | C1 | C17 | C18 | 0.8° | 0.3° |
| C1 | C17 | C16 | C8 | 1.2° | 0.0° |
| C1 | C17 | C16 | C18 | 178.7° | 180.0° |
| C1 | C17 | C18 | C26 | 46.1° | 65.0° |
| C1 | C17 | C18 | C19 | 133.9° | 115.0° |
| C1 | C17 | C16 | H10 | 178.8° | 180.0° |
| C9 | C8 | C16 | C17 | 179.2° | 180.0° |
| C8 | C9 | C15 | C14 | 179.3° | 179.7° |
| C8 | C9 | C15 | H9 | 0.7° | 0.1° |
| C9 | C8 | C16 | H10 | 0.8° | 0.1° |
| C9 | C8 | C7 | H5 | 1.3° | 0.0° |
| C16 | C8 | C9 | C15 | 42.8° | 74.7° |
| C8 | C16 | C17 | H10 | 180.0° | 180.0° |
| C8 | C16 | C17 | C18 | 180.0° | 180.0° |
| C16 | C8 | C7 | H5 | 179.3° | 179.9° |
| C9 | C15 | C14 | C13 | 0.2° | 0.2° |
| C9 | C15 | C14 | H9 | 180.0° | 179.9° |
| C9 | C15 | C14 | H8 | 179.8° | 179.8° |
| C13 | C14 | C15 | H8 | 180.0° | 179.9° |
| C14 | C13 | C12 | H6 | 179.8° | 179.9° |
| C13 | C14 | C15 | H9 | 179.8° | 180.0° |
| C16 | C17 | C18 | C26 | 132.6° | 115.0° |
| C16 | C17 | C18 | C19 | 47.4° | 65.0° |
| C17 | C18 | C26 | C19 | 180.0° | 180.0° |
| C17 | C18 | C26 | C22 | 179.2° | 180.0° |
| C17 | C18 | C19 | C20 | 179.0° | 179.8° |
| C17 | C18 | C26 | H20 | 0.8° | 0.0° |
| C18 | C17 | C16 | H10 | 0.0° | 0.1° |
| C17 | C18 | C19 | H11 | 1.1° | 0.1° |
| C15 | C14 | C13 | H7 | 179.5° | 180.0° |
| C18 | C26 | C22 | H20 | 180.0° | 180.0° |
| C26 | C18 | C19 | C20 | 1.0° | 0.2° |
| C18 | C26 | C22 | O2 | 179.8° | 180.0° |
| C18 | C26 | C22 | C21 | 0.6° | 0.3° |
| C26 | C18 | C19 | H11 | 178.9° | 179.9° |
| C19 | C18 | C26 | C22 | 0.8° | 0.0° |
| C18 | C19 | C20 | H11 | 180.0° | 179.8° |
| C18 | C19 | C20 | C21 | 1.0° | 0.2° |
| C18 | C19 | C20 | CL1 | 177.7° | 180.0° |
| C19 | C18 | C26 | H20 | 179.2° | 180.0° |
| C26 | C22 | O2 | C23 | 32.1° | 179.7° |
| C26 | C22 | O2 | C21 | 179.6° | 179.7° |
| C26 | C22 | C21 | C20 | 0.5° | 0.3° |
| C26 | C22 | C21 | H12 | 179.5° | 179.7° |
| C19 | C20 | C21 | C22 | 0.7° | 0.0° |
| C19 | C20 | C21 | CL1 | 178.7° | 179.7° |
| C19 | C20 | C21 | H12 | 179.3° | 180.0° |
| C24 | C23 | O2 | H13 | 120.0° | 120.0° |
| C24 | C23 | O2 | H14 | 120.1° | 120.0° |
| C23 | C24 | O3 | H15 | 120.1° | 120.0° |
| C23 | C24 | O3 | H16 | 120.2° | 120.0° |
| C23 | C24 | O3 | C25 | 95.7° | 180.0° |
| C24 | C23 | O2 | C22 | 166.4° | 180.0° |
| C23 | C24 | H15 | H16 | 119.6° | 119.9° |
| C24 | C23 | H13 | H14 | 119.9° | 120.0° |
| O2 | C23 | C24 | O3 | 87.8° | 65.0° |
| C23 | O2 | C22 | C21 | 147.5° | 0.0° |
| O2 | C23 | C24 | H15 | 152.0° | 175.0° |
| O2 | C23 | C24 | H16 | 32.3° | 55.0° |
| O2 | C23 | H13 | H14 | 119.8° | 120.0° |
| O3 | C24 | H15 | H16 | 119.6° | 120.1° |
| O3 | C24 | C23 | H13 | 152.1° | 175.0° |
| O3 | C24 | C23 | H14 | 32.2° | 55.0° |
| C24 | O3 | C25 | H19 | 180.0° | 60.0° |
| C24 | O3 | C25 | H17 | 60.0° | 180.0° |
| C24 | O3 | C25 | H18 | 60.0° | 60.0° |
| C25 | O3 | C24 | H15 | 144.2° | 60.0° |
| C25 | O3 | C24 | H16 | 24.5° | 60.1° |
| O3 | C25 | H19 | H17 | 120.0° | 120.0° |
| O3 | C25 | H19 | H18 | 120.0° | 120.0° |
| O3 | C25 | H17 | H18 | 120.0° | 120.1° |
| O2 | C22 | C21 | C20 | 179.9° | 180.0° |
| C22 | O2 | C23 | H13 | 73.6° | 60.0° |
| C22 | O2 | C23 | H14 | 46.3° | 60.0° |
| O2 | C22 | C26 | H20 | 0.2° | 0.1° |
| O2 | C22 | C21 | H12 | 0.1° | 0.0° |
| C22 | C21 | C20 | H12 | 180.0° | 180.0° |
| C22 | C21 | C20 | CL1 | 178.0° | 179.7° |
| C21 | C22 | C26 | H20 | 179.5° | 179.8° |
| C21 | C20 | C19 | H11 | 179.0° | 179.9° |
| CL1 | C20 | C21 | H12 | 1.9° | 0.3° |
| CL1 | C20 | C19 | H11 | 2.3° | 0.2° |
| H15 | C24 | C23 | H13 | 32.0° | 55.0° |
| H15 | C24 | C23 | H14 | 87.9° | 65.0° |
| H16 | C24 | C23 | H13 | 87.7° | 65.0° |
| H16 | C24 | C23 | H14 | 152.4° | 175.1° |
| H19 | C25 | H17 | H18 | 120.0° | 120.0° |
| H6 | C12 | C13 | H7 | 0.2° | 0.0° |
| H7 | C13 | C14 | H8 | 0.5° | 0.1° |
| H8 | C14 | C15 | H9 | 0.2° | 0.1° |
| H2 | C4 | C5 | H3 | 0.1° | 0.3° |
| H3 | C5 | C6 | H4 | 0.4° | 0.3° |
