YUS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.21Å | 1.23Å | |
| N | C | sing | 1.35Å | 1.34Å | |
| N | N1 | sing | 1.40Å | 1.38Å | |
| C | C10 | sing | 1.51Å | 1.52Å | |
| C1 | N1 | doub | 1.30Å | 1.28Å | |
| C1 | C2 | sing | 1.47Å | 1.46Å | |
| C3 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C2 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C20 | C11 | doub | 1.36Å | 1.37Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.41Å | 1.43Å | Aromatic |
| C19 | C18 | doub | 1.36Å | 1.36Å | Aromatic |
| C9 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | O1 | sing | 1.36Å | 1.37Å | |
| C12 | C13 | doub | 1.40Å | 1.42Å | Aromatic |
| C12 | C17 | sing | 1.42Å | 1.42Å | Aromatic |
| C7 | O2 | sing | 1.36Å | 1.37Å | |
| C18 | C17 | sing | 1.41Å | 1.41Å | Aromatic |
| C6 | O1 | sing | 1.43Å | 1.42Å | |
| C13 | C14 | sing | 1.36Å | 1.36Å | Aromatic |
| C17 | C16 | doub | 1.40Å | 1.42Å | Aromatic |
| O2 | C8 | sing | 1.43Å | 1.42Å | |
| C14 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.36Å | 1.36Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| N | H15 | sing | 0.97Å | 1.00Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | N | 121.8° | 119.9° |
| O | C | C10 | 121.9° | 120.0° |
| C | N | N1 | 120.3° | 120.0° |
| N | C | C10 | 116.3° | 120.0° |
| C | N | H15 | 119.8° | 120.0° |
| N | N1 | C1 | 116.1° | 120.0° |
| N1 | N | H15 | 119.9° | 120.0° |
| C | C10 | C11 | 109.8° | 109.5° |
| C | C10 | H11 | 109.4° | 109.5° |
| C | C10 | H12 | 109.4° | 109.5° |
| N1 | C1 | C2 | 121.3° | 120.0° |
| N1 | C1 | H1 | 119.4° | 120.0° |
| C1 | C2 | C3 | 120.8° | 120.1° |
| C1 | C2 | C9 | 120.3° | 120.1° |
| C2 | C1 | H1 | 119.4° | 120.0° |
| C2 | C3 | C4 | 121.3° | 120.0° |
| C3 | C2 | C9 | 118.9° | 119.8° |
| C2 | C3 | H6 | 119.3° | 120.0° |
| C3 | C4 | C5 | 119.6° | 120.1° |
| C3 | C4 | H5 | 120.2° | 119.9° |
| C4 | C3 | H6 | 119.4° | 120.0° |
| C10 | C11 | C20 | 119.9° | 120.2° |
| C10 | C11 | C12 | 121.1° | 120.2° |
| C11 | C10 | H11 | 109.4° | 109.4° |
| C11 | C10 | H12 | 109.4° | 109.5° |
| C2 | C9 | C7 | 120.4° | 119.8° |
| C2 | C9 | H10 | 119.8° | 120.1° |
| C11 | C20 | C19 | 121.8° | 121.0° |
| C20 | C11 | C12 | 119.1° | 119.6° |
| C11 | C20 | H20 | 119.1° | 119.5° |
| C20 | C19 | C18 | 120.7° | 121.0° |
| C20 | C19 | H19 | 119.6° | 119.6° |
| C19 | C20 | H20 | 119.1° | 119.5° |
| C4 | C5 | C7 | 119.9° | 120.2° |
| C4 | C5 | O1 | 124.6° | 119.9° |
| C5 | C4 | H5 | 120.2° | 120.0° |
| C11 | C12 | C13 | 123.0° | 121.3° |
| C11 | C12 | C17 | 119.1° | 119.4° |
| C19 | C18 | C17 | 120.4° | 119.6° |
| C19 | C18 | H18 | 119.8° | 120.2° |
| C18 | C19 | H19 | 119.6° | 119.5° |
| C9 | C7 | C5 | 119.9° | 120.0° |
| C9 | C7 | O2 | 124.6° | 119.9° |
| C7 | C9 | H10 | 119.8° | 120.1° |
| C7 | C5 | O1 | 115.5° | 119.9° |
| C5 | C7 | O2 | 115.5° | 120.1° |
| C5 | O1 | C6 | 117.5° | 117.0° |
| C13 | C12 | C17 | 117.9° | 119.4° |
| C12 | C13 | C14 | 121.2° | 119.6° |
| C12 | C13 | H13 | 119.4° | 120.2° |
| C12 | C17 | C18 | 119.0° | 119.4° |
| C12 | C17 | C16 | 118.9° | 119.3° |
| C7 | O2 | C8 | 117.4° | 117.1° |
| C18 | C17 | C16 | 122.1° | 121.3° |
| C17 | C18 | H18 | 119.8° | 120.2° |
| O1 | C6 | H2 | 109.5° | 109.6° |
| O1 | C6 | H3 | 109.5° | 109.5° |
| O1 | C6 | H4 | 109.5° | 109.5° |
| C13 | C14 | C15 | 120.6° | 121.0° |
| C14 | C13 | H13 | 119.4° | 120.2° |
| C13 | C14 | H14 | 119.7° | 119.6° |
| C17 | C16 | C15 | 120.7° | 119.7° |
| C17 | C16 | H17 | 119.6° | 120.1° |
| O2 | C8 | H7 | 109.5° | 109.5° |
| O2 | C8 | H8 | 109.5° | 109.5° |
| O2 | C8 | H9 | 109.4° | 109.5° |
| C14 | C15 | C16 | 120.7° | 121.0° |
| C15 | C14 | H14 | 119.7° | 119.4° |
| C14 | C15 | H16 | 119.7° | 119.5° |
| C16 | C15 | H16 | 119.6° | 119.5° |
| C15 | C16 | H17 | 119.7° | 120.2° |
| H2 | C6 | H3 | 109.5° | 109.5° |
| H2 | C6 | H4 | 109.4° | 109.4° |
| H3 | C6 | H4 | 109.5° | 109.4° |
| H7 | C8 | H8 | 109.5° | 109.5° |
| H7 | C8 | H9 | 109.4° | 109.5° |
| H8 | C8 | H9 | 109.5° | 109.4° |
| H11 | C10 | H12 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | N | C10 | 179.8° | 180.0° |
| O | C | N | N1 | 179.9° | 0.0° |
| O | C | C10 | C11 | 102.0° | 0.0° |
| O | C | C10 | H11 | 137.9° | 120.0° |
| O | C | C10 | H12 | 18.0° | 120.0° |
| O | C | N | H15 | 0.0° | 180.0° |
| C | N | N1 | H15 | 180.0° | 179.9° |
| C | N | N1 | C1 | 179.2° | 180.0° |
| N | C | C10 | C11 | 78.2° | 180.0° |
| N | C | C10 | H11 | 41.9° | 60.0° |
| N | C | C10 | H12 | 161.7° | 60.0° |
| N1 | N | C | C10 | 0.3° | 180.0° |
| N | N1 | C1 | C2 | 170.5° | 180.0° |
| N | N1 | C1 | H1 | 9.5° | 0.0° |
| C | C10 | C11 | H11 | 120.1° | 120.0° |
| C | C10 | C11 | H12 | 120.1° | 120.0° |
| C | C10 | C11 | C20 | 22.9° | 95.3° |
| C | C10 | C11 | C12 | 156.9° | 85.0° |
| C | C10 | H11 | H12 | 119.8° | 120.0° |
| C10 | C | N | H15 | 179.7° | 0.0° |
| N1 | C1 | C2 | H1 | 180.0° | 180.0° |
| N1 | C1 | C2 | C3 | 179.9° | 0.3° |
| N1 | C1 | C2 | C9 | 1.8° | 180.0° |
| C1 | N1 | N | H15 | 0.8° | 0.1° |
| C1 | C2 | C3 | C9 | 178.1° | 179.7° |
| C1 | C2 | C3 | C4 | 176.9° | 180.0° |
| C1 | C2 | C9 | C7 | 177.0° | 180.0° |
| C1 | C2 | C3 | H6 | 3.1° | 0.1° |
| C1 | C2 | C9 | H10 | 3.0° | 0.1° |
| C2 | C3 | C4 | H6 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | C2 | C9 | C7 | 1.1° | 0.3° |
| C3 | C2 | C1 | H1 | 0.2° | 179.7° |
| C2 | C3 | C4 | H5 | 179.9° | 179.8° |
| C3 | C2 | C9 | H10 | 178.9° | 179.8° |
| C4 | C3 | C2 | C9 | 1.2° | 0.3° |
| C3 | C4 | C5 | H5 | 180.0° | 179.8° |
| C3 | C4 | C5 | C7 | 1.1° | 0.3° |
| C3 | C4 | C5 | O1 | 176.7° | 180.0° |
| C10 | C11 | C20 | C12 | 179.8° | 179.7° |
| C10 | C11 | C20 | C19 | 179.6° | 179.7° |
| C10 | C11 | C12 | C13 | 0.5° | 0.0° |
| C10 | C11 | C12 | C17 | 179.6° | 180.0° |
| C11 | C10 | H11 | H12 | 119.8° | 120.0° |
| C10 | C11 | C20 | H20 | 0.4° | 0.0° |
| C2 | C9 | C7 | H10 | 180.0° | 180.0° |
| C2 | C9 | C7 | C5 | 0.1° | 0.0° |
| C2 | C9 | C7 | O2 | 179.9° | 180.0° |
| C9 | C2 | C1 | H1 | 178.2° | 0.0° |
| C9 | C2 | C3 | H6 | 178.8° | 179.7° |
| C11 | C20 | C19 | H20 | 180.0° | 179.7° |
| C11 | C20 | C19 | C18 | 0.1° | 0.6° |
| C20 | C11 | C12 | C13 | 179.7° | 179.7° |
| C20 | C11 | C12 | C17 | 0.2° | 0.3° |
| C20 | C11 | C10 | H11 | 143.0° | 24.7° |
| C20 | C11 | C10 | H12 | 97.2° | 144.7° |
| C11 | C20 | C19 | H19 | 179.9° | 179.7° |
| C19 | C20 | C11 | C12 | 0.2° | 0.5° |
| C20 | C19 | C18 | H19 | 180.0° | 179.7° |
| C20 | C19 | C18 | C17 | 0.0° | 0.3° |
| C20 | C19 | C18 | H18 | 180.0° | 179.8° |
| C4 | C5 | C7 | C9 | 1.2° | 0.3° |
| C4 | C5 | C7 | O1 | 178.0° | 179.7° |
| C4 | C5 | C7 | O2 | 178.8° | 179.7° |
| C4 | C5 | O1 | C6 | 3.8° | 0.3° |
| C5 | C4 | C3 | H6 | 179.9° | 180.0° |
| C11 | C12 | C13 | C17 | 179.9° | 180.0° |
| C11 | C12 | C17 | C18 | 0.2° | 0.0° |
| C11 | C12 | C13 | C14 | 179.8° | 180.0° |
| C11 | C12 | C17 | C16 | 180.0° | 180.0° |
| C12 | C11 | C10 | H11 | 36.8° | 155.0° |
| C12 | C11 | C10 | H12 | 83.0° | 35.0° |
| C11 | C12 | C13 | H13 | 0.2° | 0.1° |
| C12 | C11 | C20 | H20 | 179.8° | 179.7° |
| C19 | C18 | C17 | C12 | 0.0° | 0.0° |
| C19 | C18 | C17 | H18 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 179.8° | 180.0° |
| C18 | C19 | C20 | H20 | 179.9° | 179.7° |
| C9 | C7 | C5 | O2 | 180.0° | 180.0° |
| C9 | C7 | C5 | O1 | 176.8° | 180.0° |
| C9 | C7 | O2 | C8 | 0.1° | 0.0° |
| C7 | C5 | O1 | C6 | 174.1° | 180.0° |
| C5 | C7 | O2 | C8 | 180.0° | 180.0° |
| C7 | C5 | C4 | H5 | 178.9° | 180.0° |
| C5 | C7 | C9 | H10 | 179.9° | 180.0° |
| O1 | C5 | C7 | O2 | 3.3° | 0.0° |
| C5 | O1 | C6 | H2 | 180.0° | 180.0° |
| C5 | O1 | C6 | H3 | 60.0° | 59.9° |
| C5 | O1 | C6 | H4 | 60.0° | 60.0° |
| O1 | C5 | C4 | H5 | 3.3° | 0.2° |
| C13 | C12 | C17 | C18 | 179.7° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C13 | C12 | C17 | C16 | 0.1° | 0.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C12 | C13 | C14 | H14 | 179.9° | 180.0° |
| C12 | C17 | C18 | C16 | 179.8° | 180.0° |
| C17 | C12 | C13 | C14 | 0.1° | 0.0° |
| C12 | C17 | C16 | C15 | 0.1° | 0.0° |
| C17 | C12 | C13 | H13 | 180.0° | 180.0° |
| C12 | C17 | C16 | H17 | 179.9° | 180.0° |
| C12 | C17 | C18 | H18 | 180.0° | 180.0° |
| C7 | O2 | C8 | H7 | 180.0° | 60.0° |
| C7 | O2 | C8 | H8 | 60.0° | 60.0° |
| C7 | O2 | C8 | H9 | 60.0° | 180.0° |
| O2 | C7 | C9 | H10 | 0.1° | 0.0° |
| C18 | C17 | C16 | C15 | 179.7° | 180.0° |
| C18 | C17 | C16 | H17 | 0.3° | 0.1° |
| C17 | C18 | C19 | H19 | 180.0° | 180.0° |
| O1 | C6 | H2 | H3 | 120.0° | 120.1° |
| O1 | C6 | H2 | H4 | 120.0° | 120.0° |
| O1 | C6 | H3 | H4 | 120.0° | 120.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C13 | C14 | C15 | H16 | 179.9° | 180.0° |
| C17 | C16 | C15 | C14 | 0.1° | 0.0° |
| C17 | C16 | C15 | H17 | 180.0° | 179.9° |
| C17 | C16 | C15 | H16 | 180.0° | 180.0° |
| C16 | C17 | C18 | H18 | 0.2° | 0.1° |
| O2 | C8 | H7 | H8 | 120.0° | 120.0° |
| O2 | C8 | H7 | H9 | 120.0° | 120.0° |
| O2 | C8 | H8 | H9 | 120.0° | 120.0° |
| C14 | C15 | C16 | H16 | 180.0° | 180.0° |
| C15 | C14 | C13 | H13 | 179.9° | 180.0° |
| C14 | C15 | C16 | H17 | 179.9° | 180.0° |
| C16 | C15 | C14 | H14 | 179.9° | 180.0° |
| H2 | C6 | H3 | H4 | 120.0° | 119.9° |
| H5 | C4 | C3 | H6 | 0.1° | 0.2° |
| H7 | C8 | H8 | H9 | 120.0° | 120.0° |
| H13 | C13 | C14 | H14 | 0.1° | 0.0° |
| H14 | C14 | C15 | H16 | 0.1° | 0.0° |
| H16 | C15 | C16 | H17 | 0.0° | 0.0° |
| H18 | C18 | C19 | H19 | 0.0° | 0.0° |
| H19 | C19 | C20 | H20 | 0.1° | 0.0° |
