4HV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.43Å | 1.45Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| O2 | C3 | sing | 1.36Å | 1.38Å | |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C11 | sing | 1.48Å | 1.48Å | |
| C6 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | O9 | sing | 1.36Å | 1.37Å | |
| C10 | O9 | sing | 1.43Å | 1.43Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C12 | C11 | doub | 1.36Å | 1.35Å | Aromatic |
| C11 | O15 | sing | 1.35Å | 1.34Å | Aromatic |
| C12 | C13 | sing | 1.47Å | 1.48Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | C13 | sing | 1.47Å | 1.47Å | |
| C13 | C14 | doub | 1.37Å | 1.36Å | Aromatic |
| O15 | C14 | sing | 1.34Å | 1.34Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| O17 | C16 | doub | 1.22Å | 1.22Å | |
| C16 | N18 | sing | 1.35Å | 1.36Å | |
| C19 | N18 | sing | 1.47Å | 1.47Å | |
| N18 | HN18 | sing | 0.97Å | 1.00Å | |
| H19 | C19 | sing | 1.09Å | 1.10Å | |
| C21 | C19 | sing | 1.53Å | 1.54Å | |
| C19 | C30 | sing | 1.53Å | 1.55Å | |
| C22 | C21 | sing | 1.51Å | 1.51Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C27 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C26 | C25 | doub | 1.40Å | 1.40Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C28 | C26 | sing | 1.43Å | 1.45Å | |
| C26 | C27 | sing | 1.40Å | 1.39Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| N29 | C28 | trip | 1.14Å | 1.15Å | |
| O31 | C30 | sing | 1.43Å | 1.44Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H30A | sing | 1.09Å | 1.10Å | |
| O31 | HO31 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | H1 | 109.5° | 109.5° |
| O2 | C1 | H1A | 109.4° | 109.5° |
| O2 | C1 | H1B | 109.4° | 109.5° |
| C1 | O2 | C3 | 119.5° | 117.0° |
| H1 | C1 | H1A | 109.5° | 109.4° |
| H1 | C1 | H1B | 109.5° | 109.4° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| O2 | C3 | C4 | 122.2° | 119.9° |
| O2 | C3 | C8 | 118.8° | 119.9° |
| C4 | C3 | C8 | 119.0° | 120.1° |
| C3 | C4 | C5 | 122.2° | 120.1° |
| C3 | C4 | H4 | 118.9° | 119.9° |
| C3 | C8 | C7 | 119.1° | 120.0° |
| C3 | C8 | O9 | 120.9° | 120.0° |
| C5 | C4 | H4 | 118.9° | 120.0° |
| C4 | C5 | C6 | 118.4° | 120.0° |
| C4 | C5 | H5 | 120.8° | 120.0° |
| C6 | C5 | H5 | 120.8° | 120.0° |
| C5 | C6 | C11 | 123.3° | 120.1° |
| C5 | C6 | C7 | 119.6° | 119.8° |
| C11 | C6 | C7 | 117.0° | 120.1° |
| C6 | C11 | C12 | 128.7° | 125.6° |
| C6 | C11 | O15 | 123.2° | 125.6° |
| C6 | C7 | C8 | 121.7° | 119.8° |
| C6 | C7 | H7 | 119.2° | 120.1° |
| C8 | C7 | H7 | 119.2° | 120.1° |
| C7 | C8 | O9 | 120.0° | 120.0° |
| C8 | O9 | C10 | 116.7° | 117.0° |
| O9 | C10 | H10 | 109.5° | 109.5° |
| O9 | C10 | H10A | 109.5° | 109.5° |
| O9 | C10 | H10B | 109.5° | 109.5° |
| H10 | C10 | H10A | 109.5° | 109.4° |
| H10 | C10 | H10B | 109.4° | 109.5° |
| H10A | C10 | H10B | 109.5° | 109.5° |
| C12 | C11 | O15 | 108.0° | 108.8° |
| C11 | C12 | C13 | 105.7° | 105.9° |
| C11 | C12 | H12 | 127.2° | 127.0° |
| C11 | O15 | C14 | 112.5° | 110.9° |
| C13 | C12 | H12 | 127.2° | 127.1° |
| C12 | C13 | C16 | 129.8° | 127.1° |
| C12 | C13 | C14 | 106.3° | 105.8° |
| C16 | C13 | C14 | 124.0° | 127.1° |
| C13 | C16 | O17 | 120.5° | 120.0° |
| C13 | C16 | N18 | 119.1° | 120.0° |
| C13 | C14 | O15 | 107.6° | 108.7° |
| C13 | C14 | H14 | 126.2° | 125.6° |
| O15 | C14 | H14 | 126.3° | 125.7° |
| O17 | C16 | N18 | 120.4° | 120.0° |
| C16 | N18 | C19 | 122.2° | 120.0° |
| C16 | N18 | HN18 | 118.9° | 120.0° |
| C19 | N18 | HN18 | 118.9° | 120.0° |
| N18 | C19 | H19 | 110.7° | 109.5° |
| N18 | C19 | C21 | 109.8° | 109.5° |
| N18 | C19 | C30 | 108.0° | 109.5° |
| H19 | C19 | C21 | 109.7° | 109.5° |
| H19 | C19 | C30 | 109.5° | 109.4° |
| C21 | C19 | C30 | 109.1° | 109.5° |
| C19 | C21 | C22 | 110.2° | 109.5° |
| C19 | C21 | H21 | 109.3° | 109.5° |
| C19 | C21 | H21A | 109.3° | 109.5° |
| C19 | C30 | O31 | 113.0° | 109.4° |
| C19 | C30 | H30 | 108.6° | 109.5° |
| C19 | C30 | H30A | 108.6° | 109.5° |
| C22 | C21 | H21 | 109.3° | 109.5° |
| C22 | C21 | H21A | 109.3° | 109.5° |
| C21 | C22 | C27 | 119.5° | 119.9° |
| C21 | C22 | C23 | 120.7° | 119.9° |
| H21 | C21 | H21A | 109.5° | 109.4° |
| C27 | C22 | C23 | 119.8° | 120.2° |
| C22 | C27 | C26 | 120.2° | 119.8° |
| C22 | C27 | H27 | 119.9° | 120.1° |
| C22 | C23 | C24 | 120.1° | 120.3° |
| C22 | C23 | H23 | 120.0° | 119.9° |
| C24 | C23 | H23 | 120.0° | 119.9° |
| C23 | C24 | C25 | 120.7° | 120.1° |
| C23 | C24 | H24 | 119.7° | 119.9° |
| C25 | C24 | H24 | 119.7° | 120.0° |
| C24 | C25 | C26 | 119.2° | 119.9° |
| C24 | C25 | H25 | 120.4° | 120.1° |
| C26 | C25 | H25 | 120.4° | 120.1° |
| C25 | C26 | C28 | 121.6° | 120.2° |
| C25 | C26 | C27 | 120.0° | 119.7° |
| C28 | C26 | C27 | 118.4° | 120.2° |
| C26 | C28 | N29 | 176.6° | 179.9° |
| C26 | C27 | H27 | 119.9° | 120.1° |
| O31 | C30 | H30 | 108.6° | 109.5° |
| O31 | C30 | H30A | 108.6° | 109.5° |
| C30 | O31 | HO31 | 109.5° | 114.0° |
| H30 | C30 | H30A | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | H1 | H1A | 120.0° | 120.0° |
| O2 | C1 | H1 | H1B | 120.0° | 120.0° |
| O2 | C1 | H1A | H1B | 120.0° | 120.1° |
| C1 | O2 | C3 | C4 | 10.8° | 0.3° |
| C1 | O2 | C3 | C8 | 169.1° | 180.0° |
| H1 | C1 | H1A | H1B | 120.0° | 119.9° |
| H1 | C1 | O2 | C3 | 180.0° | 180.0° |
| H1A | C1 | O2 | C3 | 60.0° | 60.0° |
| H1B | C1 | O2 | C3 | 60.0° | 60.0° |
| O2 | C3 | C4 | C8 | 179.9° | 179.7° |
| O2 | C3 | C4 | C5 | 179.1° | 180.0° |
| O2 | C3 | C4 | H4 | 0.9° | 0.0° |
| O2 | C3 | C8 | C7 | 179.2° | 179.8° |
| O2 | C3 | C8 | O9 | 0.3° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.2° | 0.0° |
| C3 | C4 | C5 | H5 | 178.9° | 180.0° |
| C4 | C3 | C8 | C7 | 0.7° | 0.5° |
| C4 | C3 | C8 | O9 | 179.8° | 179.7° |
| C8 | C3 | C4 | C5 | 0.8° | 0.3° |
| C8 | C3 | C4 | H4 | 179.1° | 179.7° |
| C3 | C8 | C7 | C6 | 0.9° | 0.5° |
| C3 | C8 | C7 | O9 | 179.5° | 179.8° |
| C3 | C8 | C7 | H7 | 179.1° | 179.8° |
| C3 | C8 | O9 | C10 | 118.7° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C11 | 179.2° | 180.0° |
| C4 | C5 | C6 | C7 | 1.4° | 0.0° |
| H4 | C4 | C5 | C6 | 178.8° | 180.0° |
| H4 | C4 | C5 | H5 | 1.2° | 0.0° |
| C5 | C6 | C11 | C7 | 177.9° | 179.9° |
| C5 | C6 | C7 | C8 | 1.3° | 0.2° |
| C5 | C6 | C7 | H7 | 178.8° | 180.0° |
| C5 | C6 | C11 | C12 | 7.0° | 0.2° |
| C5 | C6 | C11 | O15 | 174.9° | 180.0° |
| H5 | C5 | C6 | C11 | 0.9° | 0.1° |
| H5 | C5 | C6 | C7 | 178.7° | 180.0° |
| C11 | C6 | C7 | C8 | 179.2° | 179.7° |
| C11 | C6 | C7 | H7 | 0.8° | 0.0° |
| C6 | C11 | C12 | O15 | 178.4° | 179.8° |
| C6 | C11 | C12 | C13 | 178.1° | 180.0° |
| C6 | C11 | C12 | H12 | 1.9° | 0.1° |
| C6 | C11 | O15 | C14 | 178.4° | 179.8° |
| C6 | C7 | C8 | H7 | 180.0° | 179.8° |
| C6 | C7 | C8 | O9 | 179.5° | 179.7° |
| C7 | C6 | C11 | C12 | 170.9° | 179.8° |
| C7 | C6 | C11 | O15 | 7.3° | 0.1° |
| C7 | C8 | O9 | C10 | 60.8° | 0.2° |
| H7 | C7 | C8 | O9 | 0.4° | 0.1° |
| C8 | O9 | C10 | H10 | 180.0° | 180.0° |
| C8 | O9 | C10 | H10A | 60.0° | 60.0° |
| C8 | O9 | C10 | H10B | 60.0° | 60.0° |
| O9 | C10 | H10 | H10A | 120.0° | 120.0° |
| O9 | C10 | H10 | H10B | 120.0° | 120.0° |
| O9 | C10 | H10A | H10B | 120.0° | 120.0° |
| H10 | C10 | H10A | H10B | 120.0° | 119.9° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C16 | 179.9° | 180.0° |
| C11 | C12 | C13 | C14 | 0.4° | 0.0° |
| C12 | C11 | O15 | C14 | 0.1° | 0.4° |
| O15 | C11 | C12 | C13 | 0.3° | 0.2° |
| O15 | C11 | C12 | H12 | 179.7° | 179.8° |
| C11 | O15 | C14 | C13 | 0.2° | 0.4° |
| C11 | O15 | C14 | H14 | 179.8° | 179.9° |
| C12 | C13 | C16 | C14 | 179.5° | 180.0° |
| C12 | C13 | C14 | O15 | 0.3° | 0.3° |
| C12 | C13 | C14 | H14 | 179.7° | 180.0° |
| C12 | C13 | C16 | O17 | 3.1° | 0.0° |
| C12 | C13 | C16 | N18 | 176.2° | 180.0° |
| H12 | C12 | C13 | C16 | 0.1° | 0.0° |
| H12 | C12 | C13 | C14 | 179.6° | 180.0° |
| C16 | C13 | C14 | O15 | 179.9° | 179.7° |
| C16 | C13 | C14 | H14 | 0.1° | 0.0° |
| C13 | C16 | O17 | N18 | 179.3° | 179.9° |
| C13 | C16 | N18 | C19 | 178.8° | 180.0° |
| C13 | C16 | N18 | HN18 | 1.2° | 0.1° |
| C13 | C14 | O15 | H14 | 180.0° | 179.7° |
| C14 | C13 | C16 | O17 | 176.4° | 180.0° |
| C14 | C13 | C16 | N18 | 4.3° | 0.0° |
| O17 | C16 | N18 | C19 | 1.9° | 0.0° |
| O17 | C16 | N18 | HN18 | 178.1° | 180.0° |
| C16 | N18 | C19 | HN18 | 180.0° | 180.0° |
| C16 | N18 | C19 | H19 | 9.8° | 35.0° |
| C16 | N18 | C19 | C21 | 131.0° | 155.0° |
| C16 | N18 | C19 | C30 | 110.1° | 85.0° |
| N18 | C19 | H19 | C21 | 121.3° | 120.0° |
| N18 | C19 | H19 | C30 | 119.0° | 120.0° |
| N18 | C19 | C21 | C30 | 118.2° | 120.0° |
| N18 | C19 | C21 | C22 | 59.5° | 65.0° |
| N18 | C19 | C21 | H21 | 179.6° | 175.0° |
| N18 | C19 | C21 | H21A | 60.6° | 55.0° |
| N18 | C19 | C30 | O31 | 154.9° | 65.0° |
| N18 | C19 | C30 | H30 | 34.4° | 175.0° |
| N18 | C19 | C30 | H30A | 84.6° | 55.0° |
| HN18 | N18 | C19 | H19 | 170.2° | 145.1° |
| HN18 | N18 | C19 | C21 | 48.9° | 25.0° |
| HN18 | N18 | C19 | C30 | 69.9° | 95.0° |
| H19 | C19 | C21 | C30 | 120.0° | 120.0° |
| H19 | C19 | C21 | C22 | 62.3° | 55.0° |
| H19 | C19 | C21 | H21 | 57.8° | 65.0° |
| H19 | C19 | C21 | H21A | 177.6° | 175.0° |
| H19 | C19 | C30 | O31 | 34.3° | 175.0° |
| H19 | C19 | C30 | H30 | 86.2° | 55.0° |
| H19 | C19 | C30 | H30A | 154.8° | 65.0° |
| C19 | C21 | C22 | H21 | 120.1° | 120.0° |
| C19 | C21 | C22 | H21A | 120.1° | 120.0° |
| C19 | C21 | H21 | H21A | 119.7° | 120.0° |
| C19 | C21 | C22 | C27 | 83.9° | 90.3° |
| C19 | C21 | C22 | C23 | 96.2° | 90.0° |
| C21 | C19 | C30 | O31 | 85.8° | 55.0° |
| C21 | C19 | C30 | H30 | 153.7° | 65.0° |
| C21 | C19 | C30 | H30A | 34.7° | 175.0° |
| C30 | C19 | C21 | C22 | 177.7° | 175.0° |
| C30 | C19 | C21 | H21 | 62.2° | 55.0° |
| C30 | C19 | C21 | H21A | 57.6° | 65.0° |
| C19 | C30 | O31 | H30 | 120.5° | 120.0° |
| C19 | C30 | O31 | H30A | 120.5° | 120.0° |
| C19 | C30 | H30 | H30A | 118.4° | 120.0° |
| C19 | C30 | O31 | HO31 | 180.0° | 180.0° |
| C22 | C21 | H21 | H21A | 119.7° | 120.0° |
| C21 | C22 | C27 | C23 | 179.9° | 179.7° |
| C21 | C22 | C23 | C24 | 179.7° | 180.0° |
| C21 | C22 | C23 | H23 | 0.3° | 0.0° |
| C21 | C22 | C27 | C26 | 179.7° | 179.8° |
| C21 | C22 | C27 | H27 | 0.3° | 0.3° |
| H21 | C21 | C22 | C27 | 36.2° | 149.7° |
| H21 | C21 | C22 | C23 | 143.6° | 30.0° |
| H21A | C21 | C22 | C27 | 156.0° | 29.7° |
| H21A | C21 | C22 | C23 | 23.9° | 150.0° |
| C27 | C22 | C23 | C24 | 0.4° | 0.3° |
| C27 | C22 | C23 | H23 | 179.5° | 179.7° |
| C22 | C27 | C26 | C25 | 0.7° | 0.5° |
| C22 | C27 | C26 | C28 | 179.4° | 179.8° |
| C22 | C27 | C26 | H27 | 180.0° | 179.5° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.8° | 0.0° |
| C22 | C23 | C24 | H24 | 179.2° | 180.0° |
| C23 | C22 | C27 | C26 | 0.4° | 0.5° |
| C23 | C22 | C27 | H27 | 179.6° | 180.0° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 1.0° | 0.0° |
| C23 | C24 | C25 | H25 | 179.0° | 180.0° |
| H23 | C23 | C24 | C25 | 179.2° | 180.0° |
| H23 | C23 | C24 | H24 | 0.8° | 0.0° |
| C24 | C25 | C26 | H25 | 180.0° | 180.0° |
| C24 | C25 | C26 | C28 | 179.1° | 180.0° |
| C24 | C25 | C26 | C27 | 1.0° | 0.2° |
| H24 | C24 | C25 | C26 | 179.0° | 180.0° |
| H24 | C24 | C25 | H25 | 1.0° | 0.0° |
| C25 | C26 | C28 | C27 | 180.0° | 179.7° |
| C25 | C26 | C27 | H27 | 179.3° | 180.0° |
| C25 | C26 | C28 | N29 | 169.4° | 103.2° |
| H25 | C25 | C26 | C28 | 1.0° | 0.0° |
| H25 | C25 | C26 | C27 | 179.0° | 179.8° |
| C28 | C26 | C27 | H27 | 0.6° | 0.3° |
| C27 | C26 | C28 | N29 | 10.6° | 77.1° |
| O31 | C30 | H30 | H30A | 118.4° | 120.0° |
| H30 | C30 | O31 | HO31 | 59.5° | 60.0° |
| H30A | C30 | O31 | HO31 | 59.5° | 60.0° |
