YSG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| O2 | C8 | sing | 1.43Å | 1.39Å | |
| O2 | C7 | sing | 1.36Å | 1.40Å | |
| C6 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| CL1 | C5 | sing | 1.74Å | 1.78Å | |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.48Å | 1.53Å | |
| O1 | C1 | doub | 1.22Å | 1.39Å | |
| C2 | C1 | sing | 1.42Å | 1.39Å | |
| C2 | C12 | doub | 1.38Å | 1.39Å | |
| C1 | N3 | sing | 1.35Å | 1.35Å | |
| C12 | C13 | sing | 1.41Å | 1.39Å | |
| N3 | C19 | sing | 1.40Å | 1.46Å | |
| N3 | C18 | sing | 1.36Å | 1.34Å | |
| C19 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | N4 | sing | 1.32Å | 1.34Å | Aromatic |
| C13 | C18 | doub | 1.38Å | 1.39Å | |
| C13 | C14 | sing | 1.48Å | 1.53Å | |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| N4 | C22 | doub | 1.32Å | 1.34Å | Aromatic |
| C16 | C14 | doub | 1.36Å | 1.39Å | |
| C16 | N2 | sing | 1.37Å | 1.34Å | |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.47Å | 1.39Å | |
| N2 | C17 | sing | 1.34Å | 1.34Å | |
| C15 | O3 | doub | 1.22Å | 1.39Å | |
| C15 | N1 | sing | 1.35Å | 1.34Å | |
| C17 | N1 | sing | 1.34Å | 1.33Å | |
| C17 | O4 | doub | 1.22Å | 1.40Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| C21 | H17 | sing | 1.08Å | 1.08Å | |
| C22 | H18 | sing | 1.08Å | 1.08Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | C8 | 109.2° | 109.4° |
| C9 | C10 | H8 | 109.5° | 109.4° |
| C9 | C10 | H7 | 109.5° | 109.5° |
| C9 | C10 | H9 | 109.5° | 109.5° |
| C10 | C9 | H5 | 109.5° | 109.5° |
| C10 | C9 | H6 | 109.5° | 109.5° |
| C9 | C8 | O2 | 108.5° | 109.4° |
| C9 | C8 | H3 | 109.7° | 109.5° |
| C9 | C8 | H4 | 109.7° | 109.5° |
| C8 | C9 | H5 | 109.6° | 109.5° |
| C8 | C9 | H6 | 109.6° | 109.5° |
| C8 | O2 | C7 | 117.0° | 117.0° |
| O2 | C8 | H3 | 109.7° | 109.5° |
| O2 | C8 | H4 | 109.7° | 109.5° |
| O2 | C7 | C6 | 116.1° | 120.0° |
| O2 | C7 | C11 | 123.7° | 120.0° |
| C7 | C6 | C5 | 120.4° | 120.2° |
| C6 | C7 | C11 | 120.1° | 120.0° |
| C7 | C6 | H2 | 119.8° | 119.9° |
| C6 | C5 | CL1 | 117.5° | 119.9° |
| C6 | C5 | C4 | 120.1° | 120.2° |
| C5 | C6 | H2 | 119.8° | 119.9° |
| C7 | C11 | C3 | 119.8° | 119.8° |
| C7 | C11 | H10 | 120.1° | 120.0° |
| CL1 | C5 | C4 | 122.4° | 119.9° |
| C5 | C4 | C3 | 120.1° | 119.9° |
| C5 | C4 | H1 | 119.9° | 120.0° |
| C11 | C3 | C4 | 119.5° | 119.9° |
| C11 | C3 | C2 | 122.8° | 120.1° |
| C3 | C11 | H10 | 120.1° | 120.1° |
| C4 | C3 | C2 | 117.7° | 120.1° |
| C3 | C4 | H1 | 120.0° | 120.1° |
| C3 | C2 | C1 | 120.9° | 120.4° |
| C3 | C2 | C12 | 120.4° | 120.4° |
| O1 | C1 | C2 | 118.8° | 119.9° |
| O1 | C1 | N3 | 120.5° | 119.9° |
| C1 | C2 | C12 | 118.7° | 119.3° |
| C2 | C1 | N3 | 120.6° | 120.2° |
| C2 | C12 | C13 | 119.7° | 118.9° |
| C2 | C12 | H11 | 120.2° | 120.6° |
| C1 | N3 | C19 | 120.9° | 119.4° |
| C1 | N3 | C18 | 121.3° | 121.1° |
| C12 | C13 | C18 | 119.1° | 119.7° |
| C12 | C13 | C14 | 121.1° | 120.2° |
| C13 | C12 | H11 | 120.1° | 120.5° |
| C19 | N3 | C18 | 117.8° | 119.5° |
| N3 | C19 | C23 | 117.4° | 120.5° |
| N3 | C19 | C20 | 123.2° | 120.5° |
| N3 | C18 | C13 | 120.6° | 120.8° |
| N3 | C18 | H15 | 119.7° | 119.6° |
| C23 | C19 | C20 | 119.4° | 119.1° |
| C19 | C23 | N4 | 120.9° | 120.6° |
| C19 | C23 | H19 | 119.6° | 119.7° |
| C19 | C20 | C21 | 118.6° | 118.4° |
| C19 | C20 | H16 | 120.7° | 120.9° |
| C23 | N4 | C22 | 121.3° | 121.8° |
| N4 | C23 | H19 | 119.6° | 119.7° |
| C18 | C13 | C14 | 119.7° | 120.2° |
| C13 | C18 | H15 | 119.7° | 119.6° |
| C13 | C14 | C16 | 118.7° | 120.8° |
| C13 | C14 | C15 | 123.6° | 120.8° |
| C20 | C21 | C22 | 120.0° | 119.2° |
| C21 | C20 | H16 | 120.7° | 120.8° |
| C20 | C21 | H17 | 120.0° | 120.4° |
| N4 | C22 | C21 | 119.9° | 120.9° |
| N4 | C22 | H18 | 120.0° | 119.6° |
| C14 | C16 | N2 | 119.9° | 119.5° |
| C16 | C14 | C15 | 117.8° | 118.3° |
| C14 | C16 | H13 | 120.0° | 120.3° |
| C16 | N2 | C17 | 120.5° | 121.3° |
| N2 | C16 | H13 | 120.1° | 120.3° |
| C16 | N2 | H14 | 119.8° | 119.4° |
| C22 | C21 | H17 | 120.0° | 120.4° |
| C21 | C22 | H18 | 120.1° | 119.5° |
| C14 | C15 | O3 | 122.5° | 120.6° |
| C14 | C15 | N1 | 119.9° | 118.7° |
| N2 | C17 | N1 | 121.0° | 121.8° |
| N2 | C17 | O4 | 120.7° | 119.1° |
| C17 | N2 | H14 | 119.8° | 119.3° |
| O3 | C15 | N1 | 117.5° | 120.7° |
| C15 | N1 | C17 | 120.9° | 120.4° |
| C15 | N1 | H12 | 119.5° | 119.8° |
| N1 | C17 | O4 | 118.3° | 119.1° |
| C17 | N1 | H12 | 119.6° | 119.8° |
| H3 | C8 | H4 | 109.5° | 109.5° |
| H8 | C10 | H7 | 109.5° | 109.5° |
| H8 | C10 | H9 | 109.4° | 109.5° |
| H7 | C10 | H9 | 109.4° | 109.5° |
| H5 | C9 | H6 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | C8 | H5 | 119.9° | 119.9° |
| C10 | C9 | C8 | H6 | 119.9° | 120.1° |
| C10 | C9 | C8 | O2 | 77.0° | 180.0° |
| C10 | C9 | C8 | H3 | 163.1° | 60.0° |
| C10 | C9 | C8 | H4 | 42.8° | 60.1° |
| C9 | C10 | H8 | H7 | 120.0° | 120.0° |
| C9 | C10 | H8 | H9 | 120.0° | 120.0° |
| C9 | C10 | H7 | H9 | 120.0° | 120.0° |
| C10 | C9 | H5 | H6 | 120.1° | 120.0° |
| C9 | C8 | O2 | H3 | 119.8° | 120.0° |
| C9 | C8 | O2 | H4 | 119.9° | 120.0° |
| C9 | C8 | O2 | C7 | 172.6° | 180.0° |
| C9 | C8 | H3 | H4 | 120.5° | 120.0° |
| C8 | C9 | C10 | H8 | 180.0° | 60.1° |
| C8 | C9 | C10 | H7 | 60.0° | 60.0° |
| C8 | C9 | C10 | H9 | 60.0° | 179.9° |
| C8 | C9 | H5 | H6 | 120.2° | 120.1° |
| C8 | O2 | C7 | C6 | 152.0° | 0.0° |
| C8 | O2 | C7 | C11 | 29.3° | 179.8° |
| O2 | C8 | H3 | H4 | 120.5° | 120.0° |
| O2 | C8 | C9 | H5 | 42.9° | 60.0° |
| O2 | C8 | C9 | H6 | 163.0° | 59.9° |
| O2 | C7 | C6 | C11 | 178.7° | 179.7° |
| O2 | C7 | C6 | C5 | 179.3° | 180.0° |
| O2 | C7 | C11 | C3 | 179.2° | 179.8° |
| O2 | C7 | C6 | H2 | 0.6° | 0.0° |
| C7 | O2 | C8 | H3 | 67.6° | 60.0° |
| C7 | O2 | C8 | H4 | 52.7° | 60.0° |
| O2 | C7 | C11 | H10 | 0.9° | 0.3° |
| C7 | C6 | C5 | H2 | 180.0° | 180.0° |
| C7 | C6 | C5 | CL1 | 179.6° | 180.0° |
| C7 | C6 | C5 | C4 | 0.3° | 0.0° |
| C6 | C7 | C11 | C3 | 0.5° | 0.5° |
| C6 | C7 | C11 | H10 | 179.5° | 179.9° |
| C5 | C6 | C7 | C11 | 0.6° | 0.2° |
| C6 | C5 | CL1 | C4 | 179.3° | 179.9° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C6 | C5 | C4 | H1 | 179.9° | 179.8° |
| C7 | C11 | C3 | H10 | 180.0° | 179.5° |
| C7 | C11 | C3 | C4 | 0.1° | 0.5° |
| C7 | C11 | C3 | C2 | 178.8° | 179.5° |
| C11 | C7 | C6 | H2 | 179.4° | 179.7° |
| CL1 | C5 | C4 | C3 | 179.2° | 180.0° |
| CL1 | C5 | C4 | H1 | 0.8° | 0.3° |
| CL1 | C5 | C6 | H2 | 0.4° | 0.0° |
| C5 | C4 | C3 | C11 | 0.2° | 0.3° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 179.2° | 179.7° |
| C4 | C5 | C6 | H2 | 179.7° | 179.9° |
| C11 | C3 | C4 | C2 | 179.0° | 180.0° |
| C11 | C3 | C2 | C1 | 42.8° | 65.0° |
| C11 | C3 | C2 | C12 | 139.1° | 115.3° |
| C11 | C3 | C4 | H1 | 179.8° | 180.0° |
| C4 | C3 | C2 | C1 | 136.2° | 115.0° |
| C4 | C3 | C2 | C12 | 41.8° | 64.8° |
| C4 | C3 | C11 | H10 | 179.9° | 179.9° |
| C3 | C2 | C1 | O1 | 2.2° | 0.3° |
| C3 | C2 | C1 | C12 | 178.1° | 179.8° |
| C3 | C2 | C1 | N3 | 179.5° | 179.7° |
| C3 | C2 | C12 | C13 | 178.3° | 179.7° |
| C2 | C3 | C4 | H1 | 0.8° | 0.0° |
| C2 | C3 | C11 | H10 | 1.1° | 0.0° |
| C3 | C2 | C12 | H11 | 1.7° | 0.2° |
| O1 | C1 | C2 | N3 | 178.3° | 180.0° |
| O1 | C1 | C2 | C12 | 179.8° | 179.9° |
| O1 | C1 | N3 | C19 | 3.0° | 0.0° |
| O1 | C1 | N3 | C18 | 179.9° | 180.0° |
| C1 | C2 | C12 | C13 | 0.2° | 0.1° |
| C2 | C1 | N3 | C19 | 178.7° | 180.0° |
| C2 | C1 | N3 | C18 | 1.6° | 0.0° |
| C1 | C2 | C12 | H11 | 179.8° | 180.0° |
| C12 | C2 | C1 | N3 | 1.4° | 0.0° |
| C2 | C12 | C13 | H11 | 180.0° | 179.9° |
| C2 | C12 | C13 | C18 | 0.8° | 0.1° |
| C2 | C12 | C13 | C14 | 178.2° | 180.0° |
| C1 | N3 | C19 | C18 | 177.2° | 180.0° |
| C1 | N3 | C19 | C23 | 72.7° | 87.6° |
| C1 | N3 | C19 | C20 | 108.3° | 92.8° |
| C1 | N3 | C18 | C13 | 0.5° | 0.0° |
| C1 | N3 | C18 | H15 | 179.5° | 180.0° |
| C12 | C13 | C18 | N3 | 0.8° | 0.1° |
| C12 | C13 | C18 | C14 | 177.4° | 179.9° |
| C12 | C13 | C14 | C16 | 37.1° | 117.8° |
| C12 | C13 | C14 | C15 | 145.0° | 62.2° |
| C12 | C13 | C18 | H15 | 179.3° | 179.9° |
| N3 | C19 | C23 | C20 | 179.0° | 179.7° |
| N3 | C19 | C23 | N4 | 179.9° | 179.7° |
| C19 | N3 | C18 | C13 | 177.7° | 180.0° |
| N3 | C19 | C20 | C21 | 179.6° | 180.0° |
| C19 | N3 | C18 | H15 | 2.3° | 0.0° |
| N3 | C19 | C20 | H16 | 0.4° | 0.1° |
| N3 | C19 | C23 | H19 | 0.1° | 0.1° |
| C18 | N3 | C19 | C23 | 104.5° | 92.4° |
| C18 | N3 | C19 | C20 | 74.4° | 87.2° |
| N3 | C18 | C13 | H15 | 180.0° | 180.0° |
| N3 | C18 | C13 | C14 | 178.1° | 180.0° |
| C19 | C23 | N4 | H19 | 180.0° | 179.6° |
| C23 | C19 | C20 | C21 | 0.7° | 0.4° |
| C19 | C23 | N4 | C22 | 0.9° | 0.6° |
| C23 | C19 | C20 | H16 | 179.3° | 179.8° |
| C20 | C19 | C23 | N4 | 0.9° | 0.6° |
| C19 | C20 | C21 | H16 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.5° | 0.1° |
| C19 | C20 | C21 | H17 | 179.5° | 179.9° |
| C20 | C19 | C23 | H19 | 179.0° | 179.7° |
| C23 | N4 | C22 | C21 | 0.7° | 0.3° |
| C23 | N4 | C22 | H18 | 179.3° | 179.7° |
| C18 | C13 | C14 | C16 | 140.2° | 62.3° |
| C18 | C13 | C14 | C15 | 37.7° | 117.7° |
| C18 | C13 | C12 | H11 | 179.1° | 180.0° |
| C13 | C14 | C16 | C15 | 178.0° | 180.0° |
| C13 | C14 | C16 | N2 | 179.0° | 179.8° |
| C13 | C14 | C15 | O3 | 1.7° | 0.0° |
| C13 | C14 | C15 | N1 | 179.0° | 180.0° |
| C14 | C13 | C12 | H11 | 1.8° | 0.1° |
| C13 | C14 | C16 | H13 | 1.1° | 0.0° |
| C14 | C13 | C18 | H15 | 1.9° | 0.0° |
| C20 | C21 | C22 | N4 | 0.4° | 0.1° |
| C20 | C21 | C22 | H17 | 180.0° | 180.0° |
| C20 | C21 | C22 | H18 | 179.5° | 179.9° |
| N4 | C22 | C21 | H18 | 180.0° | 180.0° |
| N4 | C22 | C21 | H17 | 179.6° | 180.0° |
| C22 | N4 | C23 | H19 | 179.1° | 179.8° |
| C14 | C16 | N2 | H13 | 180.0° | 179.8° |
| C14 | C16 | N2 | C17 | 0.4° | 0.2° |
| C16 | C14 | C15 | O3 | 179.6° | 180.0° |
| C16 | C14 | C15 | N1 | 1.0° | 0.0° |
| C14 | C16 | N2 | H14 | 179.6° | 180.0° |
| N2 | C16 | C14 | C15 | 0.9° | 0.2° |
| C16 | N2 | C17 | H14 | 180.0° | 179.8° |
| C16 | N2 | C17 | N1 | 0.0° | 0.1° |
| C16 | N2 | C17 | O4 | 179.9° | 180.0° |
| C22 | C21 | C20 | H16 | 179.5° | 180.0° |
| C14 | C15 | O3 | N1 | 179.4° | 180.0° |
| C14 | C15 | N1 | C17 | 0.7° | 0.3° |
| C14 | C15 | N1 | H12 | 179.3° | 180.0° |
| C15 | C14 | C16 | H13 | 179.1° | 180.0° |
| N2 | C17 | N1 | C15 | 0.2° | 0.3° |
| N2 | C17 | N1 | O4 | 179.9° | 180.0° |
| N2 | C17 | N1 | H12 | 179.9° | 180.0° |
| C17 | N2 | C16 | H13 | 179.6° | 179.9° |
| O3 | C15 | N1 | C17 | 179.9° | 179.7° |
| O3 | C15 | N1 | H12 | 0.0° | 0.0° |
| C15 | N1 | C17 | H12 | 180.0° | 179.7° |
| C15 | N1 | C17 | O4 | 179.7° | 179.7° |
| N1 | C17 | N2 | H14 | 180.0° | 179.7° |
| O4 | C17 | N1 | H12 | 0.2° | 0.0° |
| O4 | C17 | N2 | H14 | 0.1° | 0.3° |
| H3 | C8 | C9 | H5 | 76.9° | 60.0° |
| H3 | C8 | C9 | H6 | 43.2° | 180.0° |
| H4 | C8 | C9 | H5 | 162.8° | 180.0° |
| H4 | C8 | C9 | H6 | 77.1° | 60.0° |
| H8 | C10 | H7 | H9 | 120.0° | 120.0° |
| H8 | C10 | C9 | H5 | 60.1° | 179.9° |
| H8 | C10 | C9 | H6 | 60.0° | 60.0° |
| H7 | C10 | C9 | H5 | 60.0° | 60.0° |
| H7 | C10 | C9 | H6 | 179.9° | 180.0° |
| H9 | C10 | C9 | H5 | 179.9° | 60.0° |
| H9 | C10 | C9 | H6 | 60.0° | 60.0° |
| H13 | C16 | N2 | H14 | 0.4° | 0.3° |
| H16 | C20 | C21 | H17 | 0.5° | 0.0° |
| H17 | C21 | C22 | H18 | 0.5° | 0.0° |
