CHU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | doub | 1.36Å | 1.42Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
| O15 | C1 | sing | 1.36Å | 1.37Å | |
| O15 | C16 | sing | 1.35Å | 1.40Å | |
| C3 | C6 | sing | 1.40Å | 1.43Å | Aromatic |
| N21 | C16 | doub | 1.32Å | 1.35Å | Aromatic |
| N21 | C20 | sing | 1.32Å | 1.36Å | Aromatic |
| C1 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| C16 | N17 | sing | 1.32Å | 1.38Å | Aromatic |
| C12 | C7 | sing | 1.51Å | 1.52Å | |
| C20 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.46Å | 1.50Å | |
| C6 | C5 | doub | 1.41Å | 1.43Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | C8 | doub | 1.36Å | 1.37Å | |
| C5 | O10 | sing | 1.35Å | 1.40Å | |
| N17 | C18 | doub | 1.32Å | 1.35Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C13 | sing | 1.51Å | 1.52Å | |
| C8 | C9 | sing | 1.41Å | 1.51Å | |
| O10 | C9 | sing | 1.34Å | 1.40Å | |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| C9 | O11 | doub | 1.22Å | 1.23Å | |
| F33 | C22 | sing | 1.35Å | 1.33Å | |
| C14 | C22 | doub | 1.38Å | 1.42Å | Aromatic |
| C14 | C26 | sing | 1.39Å | 1.43Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.41Å | Aromatic |
| C23 | N27 | sing | 1.39Å | 1.43Å | |
| C23 | N24 | doub | 1.32Å | 1.37Å | Aromatic |
| N27 | S28 | sing | 1.66Å | 1.69Å | |
| C25 | N24 | sing | 1.32Å | 1.38Å | Aromatic |
| C30 | N29 | sing | 1.47Å | 1.48Å | |
| N29 | S28 | sing | 1.66Å | 1.70Å | |
| O31 | S28 | doub | 1.42Å | 1.44Å | |
| S28 | O32 | doub | 1.42Å | 1.44Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C26 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C25 | H13 | sing | 1.08Å | 1.08Å | |
| N27 | H14 | sing | 0.97Å | 1.00Å | |
| N29 | H15 | sing | 0.97Å | 1.00Å | |
| C30 | H16 | sing | 1.09Å | 1.10Å | |
| C30 | H17 | sing | 1.09Å | 1.10Å | |
| C30 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 119.8° | 120.4° |
| C2 | C3 | C6 | 121.1° | 119.8° |
| C3 | C2 | H6 | 120.1° | 119.8° |
| C2 | C3 | H7 | 119.5° | 120.1° |
| C2 | C1 | O15 | 119.5° | 119.7° |
| C2 | C1 | C4 | 120.8° | 120.5° |
| C1 | C2 | H6 | 120.1° | 119.8° |
| C1 | O15 | C16 | 117.1° | 118.0° |
| O15 | C1 | C4 | 119.7° | 119.8° |
| O15 | C16 | N21 | 114.7° | 119.2° |
| O15 | C16 | N17 | 120.8° | 119.1° |
| C3 | C6 | C7 | 124.5° | 121.0° |
| C3 | C6 | C5 | 117.0° | 120.0° |
| C6 | C3 | H7 | 119.4° | 120.1° |
| C16 | N21 | C20 | 116.0° | 120.7° |
| N21 | C16 | N17 | 124.6° | 121.7° |
| N21 | C20 | C19 | 124.2° | 119.2° |
| N21 | C20 | H4 | 117.9° | 120.4° |
| C1 | C4 | C5 | 118.6° | 119.8° |
| C1 | C4 | H1 | 120.7° | 120.1° |
| C16 | N17 | C18 | 116.4° | 120.7° |
| C12 | C7 | C6 | 117.0° | 120.9° |
| C12 | C7 | C8 | 123.8° | 120.9° |
| C7 | C12 | H8 | 109.5° | 109.5° |
| C7 | C12 | H9 | 109.5° | 109.5° |
| C7 | C12 | H10 | 109.5° | 109.5° |
| C20 | C19 | C18 | 114.9° | 118.5° |
| C19 | C20 | H4 | 117.9° | 120.4° |
| C20 | C19 | H12 | 122.6° | 120.8° |
| C7 | C6 | C5 | 118.5° | 119.0° |
| C6 | C7 | C8 | 119.2° | 118.2° |
| C6 | C5 | C4 | 122.7° | 119.4° |
| C6 | C5 | O10 | 121.2° | 119.8° |
| C4 | C5 | O10 | 116.1° | 120.7° |
| C5 | C4 | H1 | 120.7° | 120.1° |
| C7 | C8 | C13 | 125.9° | 120.1° |
| C7 | C8 | C9 | 121.2° | 119.8° |
| C5 | O10 | C9 | 122.2° | 121.5° |
| N17 | C18 | C19 | 124.0° | 119.2° |
| N17 | C18 | H11 | 118.0° | 120.4° |
| C19 | C18 | H11 | 118.0° | 120.4° |
| C18 | C19 | H12 | 122.6° | 120.7° |
| C13 | C8 | C9 | 112.9° | 120.1° |
| C8 | C13 | C14 | 116.5° | 109.5° |
| C8 | C13 | H2 | 107.7° | 109.5° |
| C8 | C13 | H3 | 107.7° | 109.5° |
| C8 | C9 | O10 | 117.8° | 121.7° |
| C8 | C9 | O11 | 122.2° | 119.1° |
| O10 | C9 | O11 | 120.1° | 119.2° |
| C13 | C14 | C22 | 118.9° | 120.8° |
| C13 | C14 | C26 | 122.9° | 120.7° |
| C14 | C13 | H2 | 107.7° | 109.4° |
| C14 | C13 | H3 | 107.7° | 109.5° |
| F33 | C22 | C14 | 121.2° | 120.5° |
| F33 | C22 | C23 | 119.2° | 120.5° |
| C22 | C14 | C26 | 118.2° | 118.5° |
| C14 | C22 | C23 | 119.6° | 119.1° |
| C14 | C26 | C25 | 118.4° | 119.3° |
| C14 | C26 | H5 | 120.8° | 120.3° |
| C22 | C23 | N27 | 119.1° | 119.7° |
| C22 | C23 | N24 | 123.1° | 120.6° |
| C26 | C25 | N24 | 123.2° | 120.9° |
| C25 | C26 | H5 | 120.8° | 120.3° |
| C26 | C25 | H13 | 118.4° | 119.6° |
| N27 | C23 | N24 | 117.8° | 119.7° |
| C23 | N27 | S28 | 115.5° | 120.0° |
| C23 | N27 | H14 | 107.9° | 120.0° |
| C23 | N24 | C25 | 117.5° | 121.6° |
| N27 | S28 | N29 | 97.5° | 107.3° |
| N27 | S28 | O31 | 107.4° | 106.4° |
| N27 | S28 | O32 | 112.5° | 106.4° |
| S28 | N27 | H14 | 108.0° | 120.0° |
| N24 | C25 | H13 | 118.4° | 119.5° |
| C30 | N29 | S28 | 115.6° | 120.0° |
| C30 | N29 | H15 | 107.9° | 120.0° |
| N29 | C30 | H16 | 109.5° | 109.5° |
| N29 | C30 | H17 | 109.5° | 109.5° |
| N29 | C30 | H18 | 109.4° | 109.4° |
| N29 | S28 | O31 | 108.0° | 106.4° |
| N29 | S28 | O32 | 106.6° | 106.4° |
| S28 | N29 | H15 | 107.9° | 120.1° |
| O31 | S28 | O32 | 122.1° | 123.1° |
| H2 | C13 | H3 | 109.5° | 109.5° |
| H8 | C12 | H9 | 109.5° | 109.4° |
| H8 | C12 | H10 | 109.4° | 109.5° |
| H9 | C12 | H10 | 109.5° | 109.4° |
| H16 | C30 | H17 | 109.5° | 109.5° |
| H16 | C30 | H18 | 109.5° | 109.5° |
| H17 | C30 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | H6 | 180.0° | 179.3° |
| C3 | C2 | C1 | O15 | 179.9° | 179.4° |
| C2 | C3 | C6 | H7 | 180.0° | 179.2° |
| C3 | C2 | C1 | C4 | 0.1° | 0.5° |
| C2 | C3 | C6 | C7 | 179.9° | 179.5° |
| C2 | C3 | C6 | C5 | 0.1° | 0.6° |
| C2 | C1 | O15 | C4 | 179.8° | 179.9° |
| C2 | C1 | O15 | C16 | 97.1° | 110.7° |
| C1 | C2 | C3 | C6 | 0.1° | 0.8° |
| C2 | C1 | C4 | C5 | 0.0° | 0.0° |
| C2 | C1 | C4 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | H7 | 179.9° | 180.0° |
| C1 | O15 | C16 | N21 | 175.9° | 5.9° |
| C1 | O15 | C16 | N17 | 4.3° | 174.2° |
| O15 | C1 | C4 | C5 | 179.9° | 179.9° |
| O15 | C1 | C4 | H1 | 0.1° | 0.3° |
| O15 | C1 | C2 | H6 | 0.1° | 0.2° |
| O15 | C16 | N21 | N17 | 179.8° | 180.0° |
| O15 | C16 | N21 | C20 | 179.7° | 180.0° |
| C16 | O15 | C1 | C4 | 82.7° | 69.3° |
| O15 | C16 | N17 | C18 | 179.7° | 179.7° |
| C3 | C6 | C7 | C12 | 0.1° | 0.1° |
| C3 | C6 | C7 | C5 | 179.8° | 179.9° |
| C3 | C6 | C5 | C4 | 0.1° | 0.1° |
| C3 | C6 | C7 | C8 | 179.8° | 179.9° |
| C3 | C6 | C5 | O10 | 179.8° | 180.0° |
| C6 | C3 | C2 | H6 | 179.9° | 179.9° |
| C16 | N21 | C20 | C19 | 0.0° | 0.1° |
| N21 | C16 | N17 | C18 | 0.0° | 0.3° |
| C16 | N21 | C20 | H4 | 180.0° | 179.7° |
| C20 | N21 | C16 | N17 | 0.1° | 0.1° |
| N21 | C20 | C19 | H4 | 180.0° | 179.7° |
| N21 | C20 | C19 | C18 | 0.1° | 0.3° |
| N21 | C20 | C19 | H12 | 179.9° | 179.8° |
| C1 | C4 | C5 | C6 | 0.0° | 0.2° |
| C1 | C4 | C5 | H1 | 180.0° | 179.8° |
| C1 | C4 | C5 | O10 | 179.8° | 179.7° |
| C4 | C1 | C2 | H6 | 179.9° | 179.8° |
| C16 | N17 | C18 | C19 | 0.1° | 0.6° |
| C16 | N17 | C18 | H11 | 179.9° | 180.0° |
| C12 | C7 | C6 | C8 | 179.9° | 180.0° |
| C12 | C7 | C6 | C5 | 179.7° | 180.0° |
| C12 | C7 | C8 | C13 | 0.0° | 0.0° |
| C12 | C7 | C8 | C9 | 179.9° | 179.9° |
| C7 | C12 | H8 | H9 | 120.0° | 120.0° |
| C7 | C12 | H8 | H10 | 120.0° | 120.0° |
| C7 | C12 | H9 | H10 | 120.0° | 120.0° |
| C20 | C19 | C18 | N17 | 0.1° | 0.6° |
| C20 | C19 | C18 | H12 | 180.0° | 179.9° |
| C20 | C19 | C18 | H11 | 179.9° | 180.0° |
| C7 | C6 | C5 | C4 | 179.9° | 180.0° |
| C7 | C6 | C5 | O10 | 0.4° | 0.1° |
| C6 | C7 | C8 | C13 | 179.8° | 180.0° |
| C6 | C7 | C8 | C9 | 0.2° | 0.0° |
| C7 | C6 | C3 | H7 | 0.1° | 0.3° |
| C6 | C7 | C12 | H8 | 180.0° | 0.0° |
| C6 | C7 | C12 | H9 | 60.0° | 120.0° |
| C6 | C7 | C12 | H10 | 60.0° | 120.0° |
| C6 | C5 | C4 | O10 | 179.8° | 179.9° |
| C5 | C6 | C7 | C8 | 0.4° | 0.0° |
| C6 | C5 | O10 | C9 | 0.2° | 0.1° |
| C6 | C5 | C4 | H1 | 180.0° | 179.9° |
| C5 | C6 | C3 | H7 | 179.9° | 179.8° |
| C4 | C5 | O10 | C9 | 179.9° | 180.0° |
| C7 | C8 | C13 | C9 | 180.0° | 179.9° |
| C7 | C8 | C9 | O10 | 0.0° | 0.0° |
| C7 | C8 | C13 | C14 | 78.8° | 95.1° |
| C7 | C8 | C9 | O11 | 179.8° | 180.0° |
| C7 | C8 | C13 | H2 | 160.2° | 145.0° |
| C7 | C8 | C13 | H3 | 42.3° | 25.0° |
| C8 | C7 | C12 | H8 | 0.1° | 180.0° |
| C8 | C7 | C12 | H9 | 120.2° | 60.0° |
| C8 | C7 | C12 | H10 | 119.8° | 60.0° |
| C5 | O10 | C9 | C8 | 0.0° | 0.0° |
| C5 | O10 | C9 | O11 | 179.8° | 179.9° |
| O10 | C5 | C4 | H1 | 0.2° | 0.1° |
| N17 | C18 | C19 | H11 | 180.0° | 179.4° |
| N17 | C18 | C19 | H12 | 179.9° | 179.5° |
| C18 | C19 | C20 | H4 | 179.9° | 180.0° |
| C13 | C8 | C9 | O10 | 180.0° | 180.0° |
| C8 | C13 | C14 | H2 | 121.0° | 120.0° |
| C8 | C13 | C14 | H3 | 121.0° | 120.0° |
| C13 | C8 | C9 | O11 | 0.2° | 0.1° |
| C8 | C13 | C14 | C22 | 157.5° | 84.9° |
| C8 | C13 | C14 | C26 | 22.5° | 95.0° |
| C8 | C13 | H2 | H3 | 116.8° | 120.0° |
| C8 | C9 | O10 | O11 | 179.8° | 180.0° |
| C9 | C8 | C13 | C14 | 101.2° | 85.0° |
| C9 | C8 | C13 | H2 | 19.8° | 34.9° |
| C9 | C8 | C13 | H3 | 137.7° | 155.0° |
| C13 | C14 | C22 | F33 | 0.2° | 0.2° |
| C13 | C14 | C22 | C26 | 179.9° | 180.0° |
| C13 | C14 | C22 | C23 | 179.7° | 180.0° |
| C13 | C14 | C26 | C25 | 179.7° | 180.0° |
| C14 | C13 | H2 | H3 | 116.8° | 120.0° |
| C13 | C14 | C26 | H5 | 0.3° | 0.0° |
| F33 | C22 | C14 | C23 | 179.9° | 179.8° |
| F33 | C22 | C14 | C26 | 179.8° | 179.8° |
| F33 | C22 | C23 | N27 | 0.1° | 0.2° |
| F33 | C22 | C23 | N24 | 179.8° | 179.8° |
| C22 | C14 | C26 | C25 | 0.2° | 0.0° |
| C14 | C22 | C23 | N27 | 180.0° | 179.9° |
| C14 | C22 | C23 | N24 | 0.3° | 0.0° |
| C22 | C14 | C13 | H2 | 81.5° | 35.0° |
| C22 | C14 | C13 | H3 | 36.5° | 155.1° |
| C22 | C14 | C26 | H5 | 179.8° | 180.0° |
| C26 | C14 | C22 | C23 | 0.3° | 0.1° |
| C14 | C26 | C25 | H5 | 180.0° | 180.0° |
| C14 | C26 | C25 | N24 | 0.2° | 0.1° |
| C26 | C14 | C13 | H2 | 98.5° | 145.0° |
| C26 | C14 | C13 | H3 | 143.6° | 25.0° |
| C14 | C26 | C25 | H13 | 179.9° | 180.0° |
| C22 | C23 | N27 | N24 | 179.7° | 179.9° |
| C22 | C23 | N27 | S28 | 151.5° | 180.0° |
| C22 | C23 | N24 | C25 | 0.2° | 0.1° |
| C22 | C23 | N27 | H14 | 30.7° | 0.0° |
| C26 | C25 | N24 | C23 | 0.1° | 0.1° |
| C26 | C25 | N24 | H13 | 180.0° | 179.9° |
| C23 | N27 | S28 | H14 | 120.9° | 179.9° |
| N27 | C23 | N24 | C25 | 179.9° | 180.0° |
| C23 | N27 | S28 | N29 | 66.7° | 64.9° |
| C23 | N27 | S28 | O31 | 178.2° | 178.5° |
| C23 | N27 | S28 | O32 | 44.7° | 48.6° |
| N24 | C23 | N27 | S28 | 28.7° | 0.1° |
| C23 | N24 | C25 | H13 | 179.9° | 180.0° |
| N24 | C23 | N27 | H14 | 149.6° | 180.0° |
| N27 | S28 | N29 | C30 | 71.4° | 65.0° |
| N27 | S28 | N29 | O31 | 111.0° | 113.6° |
| N27 | S28 | N29 | O32 | 116.2° | 113.6° |
| N27 | S28 | O31 | O32 | 132.0° | 122.9° |
| N27 | S28 | N29 | H15 | 167.7° | 115.0° |
| N24 | C25 | C26 | H5 | 179.8° | 179.9° |
| C30 | N29 | S28 | H15 | 120.9° | 180.0° |
| C30 | N29 | S28 | O31 | 39.7° | 48.6° |
| C30 | N29 | S28 | O32 | 172.5° | 178.5° |
| N29 | C30 | H16 | H17 | 120.0° | 120.0° |
| N29 | C30 | H16 | H18 | 120.0° | 120.0° |
| N29 | C30 | H17 | H18 | 120.0° | 120.0° |
| N29 | S28 | O31 | O32 | 123.9° | 123.0° |
| N29 | S28 | N27 | H14 | 172.4° | 115.0° |
| S28 | N29 | C30 | H16 | 180.0° | 180.0° |
| S28 | N29 | C30 | H17 | 60.0° | 60.0° |
| S28 | N29 | C30 | H18 | 60.0° | 60.0° |
| O31 | S28 | N27 | H14 | 60.9° | 1.4° |
| O31 | S28 | N29 | H15 | 81.2° | 131.5° |
| O32 | S28 | N27 | H14 | 76.1° | 131.5° |
| O32 | S28 | N29 | H15 | 51.6° | 1.4° |
| H4 | C20 | C19 | H12 | 0.1° | 0.1° |
| H5 | C26 | C25 | H13 | 0.1° | 0.0° |
| H6 | C2 | C3 | H7 | 0.1° | 0.8° |
| H8 | C12 | H9 | H10 | 120.0° | 120.0° |
| H11 | C18 | C19 | H12 | 0.1° | 0.1° |
| H15 | N29 | C30 | H16 | 59.2° | 0.0° |
| H15 | N29 | C30 | H17 | 60.9° | 120.0° |
| H15 | N29 | C30 | H18 | 179.2° | 120.0° |
| H16 | C30 | H17 | H18 | 120.0° | 120.0° |
