YSJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | CL2 | sing | 1.74Å | 1.78Å | |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.51Å | 1.54Å | |
| F1 | C27 | sing | 1.35Å | 1.36Å | |
| O4 | C20 | sing | 1.43Å | 1.42Å | |
| O4 | C19 | sing | 1.36Å | 1.40Å | |
| C27 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C27 | C1 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| CL1 | C1 | sing | 1.74Å | 1.79Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.48Å | 1.51Å | |
| O3 | C17 | doub | 1.22Å | 1.41Å | |
| C4 | C17 | sing | 1.42Å | 1.39Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | |
| C17 | N3 | sing | 1.35Å | 1.34Å | |
| C5 | C6 | sing | 1.41Å | 1.38Å | |
| N3 | C12 | sing | 1.40Å | 1.44Å | |
| N3 | C11 | sing | 1.36Å | 1.34Å | |
| C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | N4 | sing | 1.32Å | 1.34Å | Aromatic |
| C6 | C11 | doub | 1.37Å | 1.38Å | |
| C6 | C7 | sing | 1.48Å | 1.53Å | |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| N4 | C14 | doub | 1.32Å | 1.34Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C7 | doub | 1.36Å | 1.39Å | |
| C9 | N2 | sing | 1.37Å | 1.33Å | |
| C7 | C8 | sing | 1.47Å | 1.40Å | |
| N2 | C10 | sing | 1.34Å | 1.34Å | |
| C8 | O1 | doub | 1.22Å | 1.40Å | |
| C8 | N1 | sing | 1.35Å | 1.34Å | |
| C10 | N1 | sing | 1.34Å | 1.35Å | |
| C10 | O2 | doub | 1.22Å | 1.40Å | |
| C11 | H6 | 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 | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å | |
| C24 | H15 | sing | 1.08Å | 1.08Å | |
| C26 | H17 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C25 | H16 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C24 | C25 | 119.8° | 120.0° |
| C24 | C23 | C22 | 119.5° | 119.9° |
| C24 | C23 | H14 | 120.3° | 120.0° |
| C23 | C24 | H15 | 120.1° | 119.9° |
| C24 | C25 | C26 | 120.4° | 120.1° |
| C25 | C24 | H15 | 120.1° | 120.1° |
| C24 | C25 | H16 | 119.8° | 119.9° |
| C23 | C22 | CL2 | 120.1° | 120.0° |
| C23 | C22 | C21 | 121.2° | 120.0° |
| C22 | C23 | H14 | 120.2° | 120.0° |
| C25 | C26 | C21 | 120.1° | 120.0° |
| C25 | C26 | H17 | 119.9° | 120.0° |
| C26 | C25 | H16 | 119.8° | 120.0° |
| CL2 | C22 | C21 | 118.7° | 120.0° |
| C22 | C21 | C26 | 119.0° | 120.0° |
| C22 | C21 | C20 | 119.6° | 120.0° |
| C26 | C21 | C20 | 121.4° | 120.0° |
| C21 | C26 | H17 | 120.0° | 120.0° |
| C21 | C20 | O4 | 106.4° | 109.5° |
| C21 | C20 | H13 | 110.2° | 109.4° |
| C21 | C20 | H12 | 110.2° | 109.5° |
| F1 | C27 | C19 | 122.8° | 119.9° |
| F1 | C27 | C1 | 115.8° | 119.9° |
| C20 | O4 | C19 | 119.4° | 117.0° |
| O4 | C20 | H13 | 110.2° | 109.5° |
| O4 | C20 | H12 | 110.2° | 109.5° |
| O4 | C19 | C27 | 122.2° | 120.0° |
| O4 | C19 | C18 | 119.1° | 120.0° |
| C19 | C27 | C1 | 121.4° | 120.2° |
| C27 | C19 | C18 | 118.7° | 120.0° |
| C27 | C1 | CL1 | 117.4° | 119.9° |
| C27 | C1 | C2 | 119.6° | 120.1° |
| C19 | C18 | C3 | 119.9° | 119.8° |
| C19 | C18 | H11 | 120.0° | 120.1° |
| CL1 | C1 | C2 | 123.1° | 119.9° |
| C1 | C2 | C3 | 119.2° | 120.0° |
| C1 | C2 | H1 | 120.4° | 120.0° |
| C18 | C3 | C2 | 121.2° | 119.9° |
| C18 | C3 | C4 | 118.5° | 120.1° |
| C3 | C18 | H11 | 120.0° | 120.1° |
| C2 | C3 | C4 | 120.3° | 120.0° |
| C3 | C2 | H1 | 120.4° | 120.0° |
| C3 | C4 | C17 | 120.4° | 120.4° |
| C3 | C4 | C5 | 119.3° | 120.4° |
| O3 | C17 | C4 | 122.0° | 119.9° |
| O3 | C17 | N3 | 119.4° | 119.9° |
| C17 | C4 | C5 | 120.3° | 119.2° |
| C4 | C17 | N3 | 118.6° | 120.2° |
| C4 | C5 | C6 | 119.1° | 119.0° |
| C4 | C5 | H2 | 120.4° | 120.5° |
| C17 | N3 | C12 | 118.2° | 119.4° |
| C17 | N3 | C11 | 122.8° | 121.1° |
| C5 | C6 | C11 | 118.6° | 119.7° |
| C5 | C6 | C7 | 119.9° | 120.2° |
| C6 | C5 | H2 | 120.4° | 120.5° |
| C12 | N3 | C11 | 119.0° | 119.5° |
| N3 | C12 | C13 | 118.5° | 120.5° |
| N3 | C12 | C16 | 120.7° | 120.5° |
| N3 | C11 | C6 | 120.5° | 120.8° |
| N3 | C11 | H6 | 119.7° | 119.6° |
| C13 | C12 | C16 | 120.8° | 119.0° |
| C12 | C13 | N4 | 120.7° | 120.7° |
| C12 | C13 | H7 | 119.6° | 119.7° |
| C12 | C16 | C15 | 117.4° | 118.4° |
| C12 | C16 | H10 | 121.3° | 120.9° |
| C13 | N4 | C14 | 119.6° | 121.8° |
| N4 | C13 | H7 | 119.6° | 119.7° |
| C11 | C6 | C7 | 121.4° | 120.2° |
| C6 | C11 | H6 | 119.7° | 119.6° |
| C6 | C7 | C9 | 118.1° | 120.8° |
| C6 | C7 | C8 | 123.5° | 120.8° |
| C16 | C15 | C14 | 119.7° | 119.2° |
| C16 | C15 | H9 | 120.2° | 120.4° |
| C15 | C16 | H10 | 121.3° | 120.8° |
| N4 | C14 | C15 | 121.7° | 120.9° |
| N4 | C14 | H8 | 119.1° | 119.6° |
| C15 | C14 | H8 | 119.2° | 119.5° |
| C14 | C15 | H9 | 120.1° | 120.3° |
| C7 | C9 | N2 | 120.4° | 119.5° |
| C9 | C7 | C8 | 118.3° | 118.3° |
| C7 | C9 | H4 | 119.8° | 120.2° |
| C9 | N2 | C10 | 120.3° | 121.4° |
| N2 | C9 | H4 | 119.8° | 120.3° |
| C9 | N2 | H5 | 119.8° | 119.3° |
| C7 | C8 | O1 | 121.4° | 120.7° |
| C7 | C8 | N1 | 119.1° | 118.7° |
| N2 | C10 | N1 | 121.1° | 121.8° |
| N2 | C10 | O2 | 118.2° | 119.1° |
| C10 | N2 | H5 | 119.9° | 119.3° |
| O1 | C8 | N1 | 119.5° | 120.7° |
| C8 | N1 | C10 | 120.8° | 120.3° |
| C8 | N1 | H3 | 119.6° | 119.8° |
| N1 | C10 | O2 | 120.7° | 119.1° |
| C10 | N1 | H3 | 119.6° | 119.8° |
| H13 | C20 | H12 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C24 | C25 | H15 | 180.0° | 180.0° |
| C24 | C23 | C22 | H14 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.3° | 0.3° |
| C24 | C23 | C22 | CL2 | 179.6° | 180.0° |
| C24 | C23 | C22 | C21 | 0.6° | 0.3° |
| C23 | C24 | C25 | H16 | 179.7° | 180.0° |
| C25 | C24 | C23 | C22 | 0.2° | 0.0° |
| C24 | C25 | C26 | H16 | 180.0° | 179.7° |
| C24 | C25 | C26 | C21 | 0.8° | 0.3° |
| C25 | C24 | C23 | H14 | 179.8° | 180.0° |
| C24 | C25 | C26 | H17 | 179.2° | 179.7° |
| C23 | C22 | CL2 | C21 | 179.0° | 179.7° |
| C23 | C22 | C21 | C26 | 1.1° | 0.3° |
| C23 | C22 | C21 | C20 | 178.8° | 179.7° |
| C22 | C23 | C24 | H15 | 179.8° | 180.0° |
| C25 | C26 | C21 | C22 | 1.2° | 0.0° |
| C25 | C26 | C21 | H17 | 180.0° | 180.0° |
| C25 | C26 | C21 | C20 | 178.8° | 180.0° |
| C26 | C25 | C24 | H15 | 179.7° | 179.7° |
| CL2 | C22 | C21 | C26 | 179.9° | 180.0° |
| CL2 | C22 | C21 | C20 | 2.2° | 0.0° |
| CL2 | C22 | C23 | H14 | 0.4° | 0.0° |
| C22 | C21 | C26 | C20 | 177.7° | 179.9° |
| C22 | C21 | C20 | O4 | 84.4° | 180.0° |
| C22 | C21 | C20 | H13 | 156.1° | 60.0° |
| C22 | C21 | C20 | H12 | 35.1° | 59.9° |
| C21 | C22 | C23 | H14 | 179.4° | 179.7° |
| C22 | C21 | C26 | H17 | 178.8° | 180.0° |
| C26 | C21 | C20 | O4 | 93.3° | 0.1° |
| C26 | C21 | C20 | H13 | 26.3° | 120.0° |
| C26 | C21 | C20 | H12 | 147.2° | 120.0° |
| C21 | C26 | C25 | H16 | 179.2° | 180.0° |
| C21 | C20 | O4 | H13 | 119.5° | 119.9° |
| C21 | C20 | O4 | H12 | 119.5° | 120.1° |
| C21 | C20 | O4 | C19 | 160.0° | 180.0° |
| C21 | C20 | H13 | H12 | 121.4° | 120.0° |
| C20 | C21 | C26 | H17 | 1.1° | 0.0° |
| F1 | C27 | C19 | O4 | 0.8° | 0.1° |
| F1 | C27 | C19 | C1 | 179.4° | 179.9° |
| F1 | C27 | C19 | C18 | 179.3° | 180.0° |
| F1 | C27 | C1 | CL1 | 0.3° | 0.0° |
| F1 | C27 | C1 | C2 | 179.9° | 180.0° |
| C20 | O4 | C19 | C27 | 132.6° | 180.0° |
| C20 | O4 | C19 | C18 | 48.9° | 0.1° |
| O4 | C20 | H13 | H12 | 121.4° | 120.0° |
| O4 | C19 | C27 | C18 | 178.6° | 179.9° |
| O4 | C19 | C27 | C1 | 179.8° | 180.0° |
| O4 | C19 | C18 | C3 | 179.6° | 180.0° |
| O4 | C19 | C18 | H11 | 0.4° | 0.2° |
| C19 | O4 | C20 | H13 | 80.5° | 60.1° |
| C19 | O4 | C20 | H12 | 40.5° | 59.9° |
| C19 | C27 | C1 | CL1 | 179.7° | 180.0° |
| C19 | C27 | C1 | C2 | 0.6° | 0.1° |
| C27 | C19 | C18 | C3 | 1.0° | 0.1° |
| C27 | C19 | C18 | H11 | 179.0° | 179.7° |
| C1 | C27 | C19 | C18 | 1.2° | 0.1° |
| C27 | C1 | CL1 | C2 | 179.6° | 180.0° |
| C27 | C1 | C2 | C3 | 0.2° | 0.1° |
| C27 | C1 | C2 | H1 | 179.8° | 180.0° |
| C19 | C18 | C3 | H11 | 180.0° | 179.9° |
| C19 | C18 | C3 | C2 | 0.2° | 0.1° |
| C19 | C18 | C3 | C4 | 179.5° | 179.7° |
| CL1 | C1 | C2 | C3 | 179.4° | 180.0° |
| CL1 | C1 | C2 | H1 | 0.6° | 0.1° |
| C1 | C2 | C3 | C18 | 0.5° | 0.1° |
| C1 | C2 | C3 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 179.9° | 179.7° |
| C18 | C3 | C2 | C4 | 179.7° | 179.6° |
| C18 | C3 | C4 | C17 | 55.7° | 64.9° |
| C18 | C3 | C4 | C5 | 122.9° | 114.8° |
| C18 | C3 | C2 | H1 | 179.6° | 180.0° |
| C2 | C3 | C4 | C17 | 124.0° | 114.7° |
| C2 | C3 | C4 | C5 | 57.4° | 65.6° |
| C2 | C3 | C18 | H11 | 179.9° | 179.7° |
| C3 | C4 | C17 | O3 | 0.4° | 0.0° |
| C3 | C4 | C17 | C5 | 178.6° | 179.7° |
| C3 | C4 | C17 | N3 | 179.7° | 180.0° |
| C3 | C4 | C5 | C6 | 179.8° | 180.0° |
| C4 | C3 | C18 | H11 | 0.4° | 0.1° |
| C4 | C3 | C2 | H1 | 0.1° | 0.4° |
| C3 | C4 | C5 | H2 | 0.2° | 0.0° |
| O3 | C17 | C4 | N3 | 179.8° | 180.0° |
| O3 | C17 | C4 | C5 | 179.1° | 179.7° |
| O3 | C17 | N3 | C12 | 1.2° | 0.1° |
| O3 | C17 | N3 | C11 | 179.8° | 180.0° |
| C17 | C4 | C5 | C6 | 1.6° | 0.3° |
| C4 | C17 | N3 | C12 | 178.6° | 179.9° |
| C4 | C17 | N3 | C11 | 0.3° | 0.0° |
| C17 | C4 | C5 | H2 | 178.5° | 179.7° |
| C5 | C4 | C17 | N3 | 1.1° | 0.2° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C4 | C5 | C6 | C11 | 1.2° | 0.0° |
| C4 | C5 | C6 | C7 | 179.4° | 180.0° |
| C17 | N3 | C12 | C11 | 179.0° | 179.9° |
| C17 | N3 | C12 | C13 | 77.4° | 87.5° |
| C17 | N3 | C12 | C16 | 103.8° | 92.8° |
| C17 | N3 | C11 | C6 | 0.0° | 0.3° |
| C17 | N3 | C11 | H6 | 180.0° | 180.0° |
| C5 | C6 | C11 | N3 | 0.4° | 0.3° |
| C5 | C6 | C11 | C7 | 178.2° | 180.0° |
| C5 | C6 | C7 | C9 | 42.0° | 117.8° |
| C5 | C6 | C7 | C8 | 139.4° | 62.2° |
| C5 | C6 | C11 | H6 | 179.6° | 180.0° |
| N3 | C12 | C13 | C16 | 178.8° | 179.7° |
| N3 | C12 | C13 | N4 | 179.2° | 179.7° |
| C12 | N3 | C11 | C6 | 178.9° | 179.8° |
| N3 | C12 | C16 | C15 | 179.4° | 179.7° |
| C12 | N3 | C11 | H6 | 1.1° | 0.1° |
| N3 | C12 | C16 | H10 | 0.6° | 0.3° |
| N3 | C12 | C13 | H7 | 0.8° | 0.2° |
| C11 | N3 | C12 | C13 | 101.5° | 92.4° |
| C11 | N3 | C12 | C16 | 77.3° | 87.3° |
| N3 | C11 | C6 | H6 | 180.0° | 179.7° |
| N3 | C11 | C6 | C7 | 178.6° | 179.7° |
| C12 | C13 | N4 | H7 | 180.0° | 180.0° |
| C13 | C12 | C16 | C15 | 0.7° | 0.0° |
| C12 | C13 | N4 | C14 | 0.0° | 0.0° |
| C13 | C12 | C16 | H10 | 179.3° | 180.0° |
| C16 | C12 | C13 | N4 | 0.4° | 0.0° |
| C12 | C16 | C15 | H10 | 180.0° | 180.0° |
| C12 | C16 | C15 | C14 | 0.5° | 0.0° |
| C12 | C16 | C15 | H9 | 179.5° | 180.0° |
| C16 | C12 | C13 | H7 | 179.6° | 180.0° |
| C13 | N4 | C14 | C15 | 0.1° | 0.0° |
| C13 | N4 | C14 | H8 | 179.9° | 180.0° |
| C11 | C6 | C7 | C9 | 136.2° | 62.2° |
| C11 | C6 | C7 | C8 | 42.4° | 117.8° |
| C11 | C6 | C5 | H2 | 178.8° | 180.0° |
| C6 | C7 | C9 | C8 | 178.7° | 180.0° |
| C6 | C7 | C9 | N2 | 179.5° | 179.2° |
| C6 | C7 | C8 | O1 | 0.6° | 0.0° |
| C6 | C7 | C8 | N1 | 179.4° | 179.4° |
| C7 | C6 | C11 | H6 | 1.3° | 0.0° |
| C7 | C6 | C5 | H2 | 0.6° | 0.0° |
| C6 | C7 | C9 | H4 | 0.4° | 0.1° |
| C16 | C15 | C14 | N4 | 0.2° | 0.1° |
| C16 | C15 | C14 | H9 | 180.0° | 180.0° |
| C16 | C15 | C14 | H8 | 179.8° | 180.0° |
| N4 | C14 | C15 | H8 | 180.0° | 180.0° |
| N4 | C14 | C15 | H9 | 179.9° | 180.0° |
| C14 | N4 | C13 | H7 | 180.0° | 180.0° |
| C14 | C15 | C16 | H10 | 179.4° | 179.9° |
| C7 | C9 | N2 | H4 | 180.0° | 179.2° |
| C7 | C9 | N2 | C10 | 0.5° | 0.6° |
| C9 | C7 | C8 | O1 | 179.2° | 180.0° |
| C9 | C7 | C8 | N1 | 0.8° | 0.6° |
| C7 | C9 | N2 | H5 | 179.5° | 179.4° |
| N2 | C9 | C7 | C8 | 0.9° | 0.8° |
| C9 | N2 | C10 | H5 | 180.0° | 179.9° |
| C9 | N2 | C10 | N1 | 0.1° | 0.0° |
| C9 | N2 | C10 | O2 | 179.8° | 179.7° |
| C7 | C8 | O1 | N1 | 180.0° | 179.4° |
| C7 | C8 | N1 | C10 | 0.4° | 0.0° |
| C8 | C7 | C9 | H4 | 179.1° | 179.9° |
| C7 | C8 | N1 | H3 | 179.7° | 180.0° |
| N2 | C10 | N1 | C8 | 0.0° | 0.3° |
| N2 | C10 | N1 | O2 | 179.9° | 179.7° |
| C10 | N2 | C9 | H4 | 179.5° | 179.8° |
| N2 | C10 | N1 | H3 | 180.0° | 179.7° |
| O1 | C8 | N1 | C10 | 179.6° | 179.4° |
| O1 | C8 | N1 | H3 | 0.4° | 0.6° |
| C8 | N1 | C10 | H3 | 180.0° | 180.0° |
| C8 | N1 | C10 | O2 | 179.9° | 180.0° |
| N1 | C10 | N2 | H5 | 179.9° | 180.0° |
| O2 | C10 | N1 | H3 | 0.1° | 0.0° |
| O2 | C10 | N2 | H5 | 0.2° | 0.3° |
| H8 | C14 | C15 | H9 | 0.2° | 0.0° |
| H9 | C15 | C16 | H10 | 0.5° | 0.0° |
| H14 | C23 | C24 | H15 | 0.2° | 0.0° |
| H15 | C24 | C25 | H16 | 0.3° | 0.0° |
| H17 | C26 | C25 | H16 | 0.9° | 0.0° |
| H4 | C9 | N2 | H5 | 0.5° | 0.2° |
