YSP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | C22 | doub | 1.38Å | 1.32Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.52Å | Aromatic |
| C22 | C20 | sing | 1.38Å | 1.52Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.33Å | Aromatic |
| C20 | C21 | sing | 1.51Å | 1.53Å | |
| C20 | C19 | doub | 1.38Å | 1.32Å | Aromatic |
| C25 | C19 | sing | 1.38Å | 1.52Å | Aromatic |
| C19 | C18 | sing | 1.51Å | 1.52Å | |
| O4 | C18 | sing | 1.43Å | 1.41Å | |
| O4 | C17 | sing | 1.36Å | 1.39Å | |
| C26 | C17 | doub | 1.39Å | 1.51Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.32Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.32Å | Aromatic |
| CL1 | C27 | sing | 1.74Å | 1.77Å | |
| C27 | C28 | doub | 1.38Å | 1.51Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.51Å | Aromatic |
| C28 | C15 | sing | 1.39Å | 1.31Å | Aromatic |
| C15 | C14 | sing | 1.48Å | 1.52Å | |
| O1 | C1 | doub | 1.22Å | 1.40Å | |
| C14 | C1 | sing | 1.42Å | 1.48Å | |
| C14 | C13 | doub | 1.38Å | 1.40Å | |
| C1 | N1 | sing | 1.35Å | 1.39Å | |
| C13 | C8 | sing | 1.41Å | 1.43Å | |
| N1 | C2 | sing | 1.40Å | 1.44Å | |
| N1 | C7 | sing | 1.36Å | 1.42Å | |
| C3 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | C6 | sing | 1.39Å | 1.36Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.42Å | |
| C8 | C9 | sing | 1.48Å | 1.51Å | |
| N2 | C4 | doub | 1.32Å | 1.35Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C9 | doub | 1.36Å | 1.39Å | |
| C11 | N4 | sing | 1.37Å | 1.46Å | |
| C9 | C10 | sing | 1.47Å | 1.51Å | |
| N4 | C12 | sing | 1.34Å | 1.46Å | |
| C10 | O2 | doub | 1.22Å | 1.39Å | |
| C10 | N3 | sing | 1.35Å | 1.43Å | |
| C12 | N3 | sing | 1.35Å | 1.43Å | |
| C12 | O3 | doub | 1.22Å | 1.39Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.08Å | 1.08Å | |
| C23 | H17 | sing | 1.08Å | 1.08Å | |
| C24 | H18 | sing | 1.08Å | 1.08Å | |
| C25 | H19 | sing | 1.08Å | 1.08Å | |
| C26 | H20 | sing | 1.08Å | 1.08Å | |
| C28 | H21 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| 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) |
| C22 | C23 | C24 | 120.2° | 120.0° |
| C23 | C22 | C20 | 120.1° | 120.0° |
| C23 | C22 | H16 | 119.9° | 120.0° |
| C22 | C23 | H17 | 119.9° | 120.0° |
| C23 | C24 | C25 | 119.9° | 120.0° |
| C24 | C23 | H17 | 119.9° | 120.0° |
| C23 | C24 | H18 | 120.1° | 120.0° |
| C22 | C20 | C21 | 119.9° | 120.0° |
| C22 | C20 | C19 | 119.8° | 120.0° |
| C20 | C22 | H16 | 120.0° | 120.0° |
| C24 | C25 | C19 | 119.7° | 119.9° |
| C25 | C24 | H18 | 120.0° | 119.9° |
| C24 | C25 | H19 | 120.1° | 120.0° |
| C21 | C20 | C19 | 120.3° | 119.9° |
| C20 | C21 | H13 | 109.5° | 109.5° |
| C20 | C21 | H14 | 109.5° | 109.5° |
| C20 | C21 | H15 | 109.5° | 109.4° |
| C20 | C19 | C25 | 120.3° | 120.0° |
| C20 | C19 | C18 | 119.7° | 120.1° |
| C25 | C19 | C18 | 120.0° | 120.0° |
| C19 | C25 | H19 | 120.1° | 120.0° |
| C19 | C18 | O4 | 102.9° | 109.5° |
| C19 | C18 | H11 | 111.1° | 109.4° |
| C19 | C18 | H12 | 111.1° | 109.5° |
| C18 | O4 | C17 | 115.9° | 117.0° |
| O4 | C18 | H11 | 111.1° | 109.5° |
| O4 | C18 | H12 | 111.1° | 109.5° |
| O4 | C17 | C26 | 119.2° | 120.0° |
| O4 | C17 | C16 | 119.8° | 120.0° |
| C17 | C26 | C27 | 118.6° | 120.2° |
| C26 | C17 | C16 | 121.0° | 120.0° |
| C17 | C26 | H20 | 120.7° | 119.9° |
| C26 | C27 | CL1 | 120.2° | 119.9° |
| C26 | C27 | C28 | 120.8° | 120.1° |
| C27 | C26 | H20 | 120.7° | 119.9° |
| C17 | C16 | C15 | 119.7° | 119.8° |
| C17 | C16 | H10 | 120.1° | 120.1° |
| CL1 | C27 | C28 | 119.0° | 120.0° |
| C27 | C28 | C15 | 120.2° | 120.0° |
| C27 | C28 | H21 | 119.9° | 120.0° |
| C16 | C15 | C28 | 119.7° | 119.8° |
| C16 | C15 | C14 | 121.9° | 120.1° |
| C15 | C16 | H10 | 120.1° | 120.1° |
| C28 | C15 | C14 | 118.4° | 120.1° |
| C15 | C28 | H21 | 119.9° | 120.0° |
| C15 | C14 | C1 | 120.8° | 120.4° |
| C15 | C14 | C13 | 119.3° | 120.4° |
| O1 | C1 | C14 | 121.5° | 119.9° |
| O1 | C1 | N1 | 118.9° | 119.9° |
| C1 | C14 | C13 | 120.0° | 119.2° |
| C14 | C1 | N1 | 119.6° | 120.3° |
| C14 | C13 | C8 | 119.3° | 119.0° |
| C14 | C13 | H9 | 120.3° | 120.5° |
| C1 | N1 | C2 | 118.5° | 119.4° |
| C1 | N1 | C7 | 120.4° | 121.1° |
| C13 | C8 | C7 | 120.8° | 119.7° |
| C13 | C8 | C9 | 120.4° | 120.1° |
| C8 | C13 | H9 | 120.3° | 120.5° |
| C2 | N1 | C7 | 121.1° | 119.5° |
| N1 | C2 | C3 | 115.7° | 120.5° |
| N1 | C2 | C6 | 122.8° | 120.5° |
| N1 | C7 | C8 | 119.8° | 120.7° |
| N1 | C7 | H5 | 120.1° | 119.6° |
| C2 | C3 | N2 | 119.9° | 120.7° |
| C3 | C2 | C6 | 121.5° | 119.0° |
| C2 | C3 | H1 | 120.0° | 119.6° |
| C3 | N2 | C4 | 119.4° | 121.8° |
| N2 | C3 | H1 | 120.0° | 119.7° |
| C2 | C6 | C5 | 118.1° | 118.4° |
| C2 | C6 | H4 | 120.9° | 120.8° |
| C7 | C8 | C9 | 118.8° | 120.1° |
| C8 | C7 | H5 | 120.1° | 119.6° |
| C8 | C9 | C11 | 117.3° | 120.8° |
| C8 | C9 | C10 | 122.6° | 120.8° |
| N2 | C4 | C5 | 120.8° | 120.9° |
| N2 | C4 | H2 | 119.6° | 119.6° |
| C6 | C5 | C4 | 120.2° | 119.2° |
| C5 | C6 | H4 | 120.9° | 120.8° |
| C6 | C5 | H3 | 119.9° | 120.4° |
| C5 | C4 | H2 | 119.6° | 119.5° |
| C4 | C5 | H3 | 119.9° | 120.3° |
| C9 | C11 | N4 | 120.1° | 119.5° |
| C11 | C9 | C10 | 120.0° | 118.4° |
| C9 | C11 | H7 | 120.0° | 120.3° |
| C11 | N4 | C12 | 120.1° | 121.3° |
| N4 | C11 | H7 | 119.9° | 120.2° |
| C11 | N4 | H8 | 119.9° | 119.3° |
| C9 | C10 | O2 | 120.4° | 120.6° |
| C9 | C10 | N3 | 119.6° | 118.7° |
| N4 | C12 | N3 | 120.5° | 121.8° |
| N4 | C12 | O3 | 118.8° | 119.1° |
| C12 | N4 | H8 | 119.9° | 119.3° |
| O2 | C10 | N3 | 120.0° | 120.7° |
| C10 | N3 | C12 | 119.6° | 120.3° |
| C10 | N3 | H6 | 120.2° | 119.9° |
| N3 | C12 | O3 | 120.7° | 119.1° |
| C12 | N3 | H6 | 120.2° | 119.8° |
| H13 | C21 | H14 | 109.5° | 109.5° |
| H13 | C21 | H15 | 109.5° | 109.5° |
| H14 | C21 | H15 | 109.4° | 109.5° |
| H11 | C18 | H12 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C23 | C24 | H17 | 180.0° | 180.0° |
| C23 | C22 | C20 | H16 | 180.0° | 179.7° |
| C22 | C23 | C24 | C25 | 0.1° | 0.0° |
| C23 | C22 | C20 | C21 | 179.7° | 179.7° |
| C23 | C22 | C20 | C19 | 0.5° | 0.2° |
| C22 | C23 | C24 | H18 | 179.9° | 180.0° |
| C24 | C23 | C22 | C20 | 0.1° | 0.0° |
| C23 | C24 | C25 | H18 | 180.0° | 180.0° |
| C23 | C24 | C25 | C19 | 0.2° | 0.3° |
| C24 | C23 | C22 | H16 | 179.9° | 179.7° |
| C23 | C24 | C25 | H19 | 179.8° | 179.9° |
| C22 | C20 | C21 | C19 | 179.8° | 180.0° |
| C22 | C20 | C19 | C25 | 0.8° | 0.5° |
| C22 | C20 | C19 | C18 | 178.6° | 180.0° |
| C22 | C20 | C21 | H13 | 90.1° | 90.0° |
| C22 | C20 | C21 | H14 | 149.9° | 150.0° |
| C22 | C20 | C21 | H15 | 29.9° | 30.0° |
| C20 | C22 | C23 | H17 | 180.0° | 180.0° |
| C24 | C25 | C19 | C20 | 0.7° | 0.5° |
| C24 | C25 | C19 | H19 | 180.0° | 179.7° |
| C24 | C25 | C19 | C18 | 178.5° | 180.0° |
| C25 | C24 | C23 | H17 | 179.9° | 180.0° |
| C21 | C20 | C19 | C25 | 179.3° | 179.5° |
| C21 | C20 | C19 | C18 | 1.6° | 0.0° |
| C20 | C21 | H13 | H14 | 120.0° | 120.0° |
| C20 | C21 | H13 | H15 | 120.0° | 120.0° |
| C20 | C21 | H14 | H15 | 120.0° | 120.0° |
| C21 | C20 | C22 | H16 | 0.2° | 0.0° |
| C20 | C19 | C25 | C18 | 177.8° | 179.5° |
| C20 | C19 | C18 | O4 | 82.7° | 180.0° |
| C19 | C20 | C21 | H13 | 90.1° | 90.0° |
| C19 | C20 | C21 | H14 | 29.9° | 30.0° |
| C19 | C20 | C21 | H15 | 149.9° | 150.0° |
| C19 | C20 | C22 | H16 | 179.6° | 180.0° |
| C20 | C19 | C25 | H19 | 179.2° | 179.7° |
| C20 | C19 | C18 | H11 | 158.3° | 60.0° |
| C20 | C19 | C18 | H12 | 36.2° | 60.0° |
| C25 | C19 | C18 | O4 | 95.0° | 0.5° |
| C19 | C25 | C24 | H18 | 179.8° | 179.7° |
| C25 | C19 | C18 | H11 | 23.9° | 119.5° |
| C25 | C19 | C18 | H12 | 146.0° | 120.6° |
| C19 | C18 | O4 | H11 | 119.0° | 120.0° |
| C19 | C18 | O4 | H12 | 119.0° | 120.0° |
| C19 | C18 | O4 | C17 | 171.7° | 180.0° |
| C18 | C19 | C25 | H19 | 1.5° | 0.2° |
| C19 | C18 | H11 | H12 | 123.0° | 120.0° |
| C18 | O4 | C17 | C26 | 144.9° | 0.0° |
| C18 | O4 | C17 | C16 | 34.8° | 180.0° |
| O4 | C18 | H11 | H12 | 123.0° | 120.1° |
| O4 | C17 | C26 | C16 | 179.7° | 180.0° |
| O4 | C17 | C26 | C27 | 179.3° | 180.0° |
| O4 | C17 | C16 | C15 | 179.4° | 180.0° |
| O4 | C17 | C16 | H10 | 0.6° | 0.3° |
| O4 | C17 | C26 | H20 | 0.7° | 0.0° |
| C17 | O4 | C18 | H11 | 69.3° | 60.0° |
| C17 | O4 | C18 | H12 | 52.7° | 60.0° |
| C17 | C26 | C27 | H20 | 180.0° | 180.0° |
| C17 | C26 | C27 | CL1 | 179.3° | 180.0° |
| C17 | C26 | C27 | C28 | 0.2° | 0.0° |
| C26 | C17 | C16 | C15 | 0.3° | 0.0° |
| C26 | C17 | C16 | H10 | 179.7° | 179.7° |
| C27 | C26 | C17 | C16 | 0.4° | 0.0° |
| C26 | C27 | CL1 | C28 | 179.1° | 180.0° |
| C26 | C27 | C28 | C15 | 0.1° | 0.0° |
| C26 | C27 | C28 | H21 | 179.9° | 179.9° |
| C17 | C16 | C15 | H10 | 180.0° | 179.7° |
| C17 | C16 | C15 | C28 | 0.0° | 0.0° |
| C17 | C16 | C15 | C14 | 179.0° | 179.8° |
| C16 | C17 | C26 | H20 | 179.6° | 180.0° |
| CL1 | C27 | C28 | C15 | 179.0° | 180.0° |
| CL1 | C27 | C26 | H20 | 0.8° | 0.0° |
| CL1 | C27 | C28 | H21 | 1.0° | 0.0° |
| C27 | C28 | C15 | C16 | 0.2° | 0.0° |
| C27 | C28 | C15 | H21 | 180.0° | 180.0° |
| C27 | C28 | C15 | C14 | 179.2° | 179.7° |
| C28 | C27 | C26 | H20 | 179.8° | 180.0° |
| C16 | C15 | C28 | C14 | 179.0° | 179.8° |
| C16 | C15 | C14 | C1 | 49.5° | 65.0° |
| C16 | C15 | C14 | C13 | 131.8° | 114.7° |
| C16 | C15 | C28 | H21 | 179.8° | 179.9° |
| C28 | C15 | C14 | C1 | 129.5° | 114.8° |
| C28 | C15 | C14 | C13 | 49.2° | 65.5° |
| C28 | C15 | C16 | H10 | 180.0° | 179.7° |
| C15 | C14 | C1 | O1 | 1.6° | 0.0° |
| C15 | C14 | C1 | C13 | 178.7° | 179.7° |
| C15 | C14 | C1 | N1 | 179.2° | 180.0° |
| C15 | C14 | C13 | C8 | 178.8° | 180.0° |
| C14 | C15 | C16 | H10 | 1.0° | 0.1° |
| C14 | C15 | C28 | H21 | 0.8° | 0.3° |
| C15 | C14 | C13 | H9 | 1.3° | 0.0° |
| O1 | C1 | C14 | N1 | 179.2° | 179.9° |
| O1 | C1 | C14 | C13 | 179.7° | 179.7° |
| O1 | C1 | N1 | C2 | 2.3° | 0.0° |
| O1 | C1 | N1 | C7 | 179.9° | 180.0° |
| C1 | C14 | C13 | C8 | 0.1° | 0.3° |
| C14 | C1 | N1 | C2 | 178.5° | 180.0° |
| C14 | C1 | N1 | C7 | 0.7° | 0.1° |
| C1 | C14 | C13 | H9 | 179.9° | 179.7° |
| C13 | C14 | C1 | N1 | 0.6° | 0.3° |
| C14 | C13 | C8 | H9 | 180.0° | 180.0° |
| C14 | C13 | C8 | C7 | 0.2° | 0.1° |
| C14 | C13 | C8 | C9 | 178.2° | 180.0° |
| C1 | N1 | C2 | C7 | 177.8° | 180.0° |
| C1 | N1 | C2 | C3 | 71.4° | 90.1° |
| C1 | N1 | C2 | C6 | 108.8° | 90.0° |
| C1 | N1 | C7 | C8 | 0.4° | 0.3° |
| C1 | N1 | C7 | H5 | 179.7° | 179.9° |
| C13 | C8 | C7 | N1 | 0.1° | 0.4° |
| C13 | C8 | C7 | C9 | 178.0° | 179.9° |
| C13 | C8 | C9 | C11 | 43.3° | 120.0° |
| C13 | C8 | C9 | C10 | 140.2° | 60.0° |
| C13 | C8 | C7 | H5 | 179.9° | 180.0° |
| N1 | C2 | C3 | C6 | 179.7° | 179.9° |
| N1 | C2 | C3 | N2 | 179.4° | 179.9° |
| C2 | N1 | C7 | C8 | 178.1° | 179.7° |
| N1 | C2 | C6 | C5 | 179.9° | 180.0° |
| C2 | N1 | C7 | H5 | 1.9° | 0.1° |
| N1 | C2 | C6 | H4 | 0.1° | 0.4° |
| N1 | C2 | C3 | H1 | 0.6° | 0.0° |
| C7 | N1 | C2 | C3 | 106.4° | 90.0° |
| C7 | N1 | C2 | C6 | 73.4° | 90.0° |
| N1 | C7 | C8 | H5 | 180.0° | 179.6° |
| N1 | C7 | C8 | C9 | 178.1° | 179.7° |
| C2 | C3 | N2 | H1 | 180.0° | 180.0° |
| C2 | C3 | N2 | C4 | 1.1° | 0.3° |
| C3 | C2 | C6 | C5 | 0.4° | 0.0° |
| C3 | C2 | C6 | H4 | 179.6° | 179.7° |
| N2 | C3 | C2 | C6 | 0.3° | 0.0° |
| C3 | N2 | C4 | C5 | 1.1° | 0.6° |
| C3 | N2 | C4 | H2 | 178.9° | 179.9° |
| C2 | C6 | C5 | H4 | 180.0° | 179.7° |
| C2 | C6 | C5 | C4 | 0.4° | 0.3° |
| C2 | C6 | C5 | H3 | 179.6° | 179.6° |
| C6 | C2 | C3 | H1 | 179.7° | 180.0° |
| C7 | C8 | C9 | C11 | 134.7° | 60.0° |
| C7 | C8 | C9 | C10 | 41.8° | 119.9° |
| C7 | C8 | C13 | H9 | 179.7° | 180.0° |
| C8 | C9 | C11 | C10 | 176.6° | 179.9° |
| C8 | C9 | C11 | N4 | 178.4° | 180.0° |
| C8 | C9 | C10 | O2 | 2.3° | 0.1° |
| C8 | C9 | C10 | N3 | 178.5° | 179.8° |
| C9 | C8 | C7 | H5 | 1.9° | 0.1° |
| C8 | C9 | C11 | H7 | 1.6° | 0.1° |
| C9 | C8 | C13 | H9 | 1.8° | 0.0° |
| N2 | C4 | C5 | C6 | 0.4° | 0.6° |
| N2 | C4 | C5 | H2 | 180.0° | 179.4° |
| N2 | C4 | C5 | H3 | 179.6° | 179.4° |
| C4 | N2 | C3 | H1 | 178.9° | 179.7° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | H2 | 179.6° | 180.0° |
| C4 | C5 | C6 | H4 | 179.6° | 180.0° |
| C9 | C11 | N4 | H7 | 180.0° | 180.0° |
| C9 | C11 | N4 | C12 | 0.7° | 0.2° |
| C11 | C9 | C10 | O2 | 178.7° | 180.0° |
| C11 | C9 | C10 | N3 | 2.0° | 0.3° |
| C9 | C11 | N4 | H8 | 179.2° | 180.0° |
| N4 | C11 | C9 | C10 | 1.8° | 0.0° |
| C11 | N4 | C12 | H8 | 180.0° | 179.8° |
| C11 | N4 | C12 | N3 | 0.2° | 0.3° |
| C11 | N4 | C12 | O3 | 179.9° | 179.7° |
| C9 | C10 | O2 | N3 | 179.3° | 179.7° |
| C9 | C10 | N3 | C12 | 1.1° | 0.2° |
| C10 | C9 | C11 | H7 | 178.2° | 180.0° |
| C9 | C10 | N3 | H6 | 178.9° | 179.7° |
| N4 | C12 | N3 | C10 | 0.1° | 0.1° |
| N4 | C12 | N3 | O3 | 179.7° | 180.0° |
| C12 | N4 | C11 | H7 | 179.3° | 179.7° |
| N4 | C12 | N3 | H6 | 179.9° | 180.0° |
| O2 | C10 | N3 | C12 | 179.6° | 179.9° |
| O2 | C10 | N3 | H6 | 0.4° | 0.0° |
| C10 | N3 | C12 | H6 | 180.0° | 179.9° |
| C10 | N3 | C12 | O3 | 179.7° | 180.0° |
| N3 | C12 | N4 | H8 | 179.8° | 179.9° |
| O3 | C12 | N3 | H6 | 0.4° | 0.1° |
| O3 | C12 | N4 | H8 | 0.1° | 0.0° |
| H4 | C6 | C5 | H3 | 0.4° | 0.0° |
| H2 | C4 | C5 | H3 | 0.3° | 0.0° |
| H7 | C11 | N4 | H8 | 0.8° | 0.0° |
| H13 | C21 | H14 | H15 | 120.0° | 120.0° |
| H16 | C22 | C23 | H17 | 0.1° | 0.3° |
| H17 | C23 | C24 | H18 | 0.1° | 0.0° |
| H18 | C24 | C25 | H19 | 0.3° | 0.0° |
