B5S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.43Å | 1.42Å | |
| 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 | 1.37Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C33 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | O6 | sing | 1.36Å | 1.37Å | |
| C5 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | N9 | sing | 1.40Å | 1.42Å | |
| C8 | C33 | doub | 1.39Å | 1.39Å | Aromatic |
| N9 | C10 | sing | 1.39Å | 1.41Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å | |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C32 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.37Å | 1.38Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | sing | 1.47Å | 1.51Å | |
| C13 | C23 | sing | 1.40Å | 1.41Å | Aromatic |
| C14 | O15 | doub | 1.22Å | 1.23Å | |
| C14 | N16 | sing | 1.35Å | 1.36Å | |
| N16 | C17 | sing | 1.40Å | 1.42Å | |
| N16 | HN16 | sing | 0.97Å | 1.00Å | |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | C20 | doub | 1.38Å | 1.37Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | O24 | sing | 1.36Å | 1.37Å | |
| C23 | C32 | doub | 1.38Å | 1.38Å | Aromatic |
| O24 | C25 | sing | 1.43Å | 1.44Å | |
| C25 | C26 | sing | 1.53Å | 1.52Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C26 | C27 | sing | 1.53Å | 1.52Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C27 | N28 | sing | 1.47Å | 1.48Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| N28 | HN28 | sing | 1.01Å | 1.00Å | |
| N28 | HN2A | sing | 1.01Å | 1.00Å | |
| N28 | HN2B | sing | 1.01Å | 1.00Å | |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C33 | H33 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | H1 | 109.5° | 109.5° |
| O2 | C1 | H1A | 109.5° | 109.5° |
| O2 | C1 | H1B | 109.5° | 109.5° |
| C1 | O2 | C3 | 117.9° | 117.0° |
| H1 | C1 | H1A | 109.5° | 109.4° |
| H1 | C1 | H1B | 109.5° | 109.4° |
| H1A | C1 | H1B | 109.4° | 109.4° |
| O2 | C3 | C4 | 124.5° | 120.0° |
| O2 | C3 | C33 | 115.5° | 120.0° |
| C4 | C3 | C33 | 119.9° | 120.0° |
| C3 | C4 | C5 | 119.8° | 120.0° |
| C3 | C4 | H4 | 120.1° | 120.0° |
| C3 | C33 | C8 | 120.9° | 120.0° |
| C3 | C33 | H33 | 119.5° | 120.0° |
| C5 | C4 | H4 | 120.1° | 120.0° |
| C4 | C5 | O6 | 120.3° | 120.0° |
| C4 | C5 | C7 | 120.1° | 120.0° |
| O6 | C5 | C7 | 119.6° | 120.0° |
| C5 | O6 | HO6 | 109.5° | 114.0° |
| C5 | C7 | C8 | 120.7° | 120.0° |
| C5 | C7 | H7 | 119.7° | 120.0° |
| C8 | C7 | H7 | 119.6° | 120.0° |
| C7 | C8 | N9 | 118.5° | 120.0° |
| C7 | C8 | C33 | 118.6° | 120.0° |
| N9 | C8 | C33 | 122.9° | 120.0° |
| C8 | N9 | C10 | 133.7° | 120.0° |
| C8 | N9 | HN9 | 113.1° | 120.0° |
| C8 | C33 | H33 | 119.5° | 120.0° |
| C10 | N9 | HN9 | 113.2° | 120.0° |
| N9 | C10 | C11 | 123.2° | 119.9° |
| N9 | C10 | C32 | 117.8° | 119.9° |
| C11 | C10 | C32 | 119.0° | 120.2° |
| C10 | C11 | C12 | 120.6° | 120.3° |
| C10 | C11 | H11 | 119.7° | 119.8° |
| C10 | C32 | C23 | 120.9° | 119.8° |
| C10 | C32 | H32 | 119.5° | 120.1° |
| C12 | C11 | H11 | 119.7° | 119.8° |
| C11 | C12 | C13 | 120.6° | 120.1° |
| C11 | C12 | H12 | 119.7° | 119.9° |
| C13 | C12 | H12 | 119.7° | 120.0° |
| C12 | C13 | C14 | 118.1° | 120.1° |
| C12 | C13 | C23 | 118.8° | 119.8° |
| C14 | C13 | C23 | 123.1° | 120.2° |
| C13 | C14 | O15 | 121.0° | 120.0° |
| C13 | C14 | N16 | 115.5° | 120.0° |
| C13 | C23 | O24 | 115.3° | 120.2° |
| C13 | C23 | C32 | 120.1° | 119.7° |
| O15 | C14 | N16 | 123.5° | 120.0° |
| C14 | N16 | C17 | 131.3° | 120.0° |
| C14 | N16 | HN16 | 114.3° | 120.0° |
| C17 | N16 | HN16 | 114.4° | 120.0° |
| N16 | C17 | C18 | 116.1° | 120.1° |
| N16 | C17 | C22 | 124.8° | 120.1° |
| C18 | C17 | C22 | 119.1° | 119.8° |
| C17 | C18 | C19 | 120.4° | 120.0° |
| C17 | C18 | H18 | 119.8° | 120.0° |
| C17 | C22 | C21 | 120.0° | 119.9° |
| C17 | C22 | H22 | 120.0° | 120.0° |
| C19 | C18 | H18 | 119.8° | 120.0° |
| C18 | C19 | C20 | 120.2° | 120.1° |
| C18 | C19 | H19 | 119.9° | 120.0° |
| C20 | C19 | H19 | 119.9° | 120.0° |
| C19 | C20 | C21 | 120.1° | 120.1° |
| C19 | C20 | H20 | 119.9° | 119.9° |
| C21 | C20 | H20 | 119.9° | 120.0° |
| C20 | C21 | C22 | 120.2° | 120.1° |
| C20 | C21 | H21 | 119.9° | 119.9° |
| C22 | C21 | H21 | 119.9° | 120.0° |
| C21 | C22 | H22 | 120.0° | 120.1° |
| O24 | C23 | C32 | 124.6° | 120.1° |
| C23 | O24 | C25 | 119.0° | 117.0° |
| C23 | C32 | H32 | 119.5° | 120.1° |
| O24 | C25 | C26 | 108.9° | 109.5° |
| O24 | C25 | H25 | 109.7° | 109.5° |
| O24 | C25 | H25A | 109.6° | 109.5° |
| C26 | C25 | H25 | 109.6° | 109.4° |
| C26 | C25 | H25A | 109.6° | 109.5° |
| C25 | C26 | C27 | 113.8° | 109.5° |
| C25 | C26 | H26 | 108.4° | 109.5° |
| C25 | C26 | H26A | 108.4° | 109.5° |
| H25 | C25 | H25A | 109.5° | 109.5° |
| C27 | C26 | H26 | 108.4° | 109.4° |
| C27 | C26 | H26A | 108.4° | 109.5° |
| C26 | C27 | N28 | 111.7° | 109.5° |
| C26 | C27 | H27 | 108.9° | 109.4° |
| C26 | C27 | H27A | 108.9° | 109.5° |
| H26 | C26 | H26A | 109.5° | 109.4° |
| N28 | C27 | H27 | 108.9° | 109.5° |
| N28 | C27 | H27A | 108.9° | 109.5° |
| C27 | N28 | HN28 | 109.5° | 109.5° |
| C27 | N28 | HN2A | 109.5° | 109.5° |
| C27 | N28 | HN2B | 109.5° | 109.5° |
| H27 | C27 | H27A | 109.5° | 109.5° |
| HN28 | N28 | HN2A | 109.5° | 109.4° |
| HN28 | N28 | HN2B | 109.5° | 109.4° |
| HN2A | N28 | HN2B | 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° | 120.1° |
| O2 | C1 | H1A | H1B | 120.0° | 120.1° |
| C1 | O2 | C3 | C4 | 5.9° | 0.0° |
| C1 | O2 | C3 | C33 | 174.1° | 179.7° |
| H1 | C1 | H1A | H1B | 120.0° | 119.9° |
| H1 | C1 | O2 | C3 | 180.0° | 59.9° |
| H1A | C1 | O2 | C3 | 60.0° | 60.0° |
| H1B | C1 | O2 | C3 | 60.0° | 180.0° |
| O2 | C3 | C4 | C33 | 180.0° | 179.8° |
| O2 | C3 | C4 | C5 | 179.9° | 180.0° |
| O2 | C3 | C4 | H4 | 0.1° | 0.0° |
| O2 | C3 | C33 | C8 | 179.9° | 179.8° |
| O2 | C3 | C33 | H33 | 0.1° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | O6 | 180.0° | 180.0° |
| C3 | C4 | C5 | C7 | 0.0° | 0.1° |
| C4 | C3 | C33 | C8 | 0.1° | 0.5° |
| C4 | C3 | C33 | H33 | 179.9° | 179.8° |
| C33 | C3 | C4 | C5 | 0.0° | 0.2° |
| C33 | C3 | C4 | H4 | 179.9° | 179.8° |
| C3 | C33 | C8 | C7 | 0.1° | 0.4° |
| C3 | C33 | C8 | N9 | 180.0° | 179.8° |
| C3 | C33 | C8 | H33 | 180.0° | 179.8° |
| C4 | C5 | O6 | C7 | 180.0° | 180.0° |
| C4 | C5 | O6 | HO6 | 180.0° | 90.0° |
| C4 | C5 | C7 | C8 | 0.1° | 0.1° |
| C4 | C5 | C7 | H7 | 179.9° | 180.0° |
| H4 | C4 | C5 | O6 | 0.0° | 0.0° |
| H4 | C4 | C5 | C7 | 179.9° | 180.0° |
| O6 | C5 | C7 | C8 | 180.0° | 180.0° |
| O6 | C5 | C7 | H7 | 0.0° | 0.1° |
| C7 | C5 | O6 | HO6 | 0.0° | 90.1° |
| C5 | C7 | C8 | H7 | 180.0° | 179.9° |
| C5 | C7 | C8 | N9 | 180.0° | 179.9° |
| C5 | C7 | C8 | C33 | 0.1° | 0.2° |
| C7 | C8 | N9 | C33 | 180.0° | 179.8° |
| C7 | C8 | N9 | C10 | 157.0° | 151.5° |
| C7 | C8 | N9 | HN9 | 23.0° | 28.5° |
| C7 | C8 | C33 | H33 | 179.9° | 179.8° |
| H7 | C7 | C8 | N9 | 0.0° | 0.0° |
| H7 | C7 | C8 | C33 | 179.9° | 179.7° |
| C8 | N9 | C10 | HN9 | 180.0° | 180.0° |
| C8 | N9 | C10 | C11 | 15.7° | 32.6° |
| C8 | N9 | C10 | C32 | 164.4° | 147.8° |
| N9 | C8 | C33 | H33 | 0.0° | 0.0° |
| C33 | C8 | N9 | C10 | 23.0° | 28.7° |
| C33 | C8 | N9 | HN9 | 157.0° | 151.3° |
| N9 | C10 | C11 | C32 | 179.9° | 179.7° |
| N9 | C10 | C11 | C12 | 180.0° | 180.0° |
| N9 | C10 | C11 | H11 | 0.0° | 0.1° |
| N9 | C10 | C32 | C23 | 180.0° | 179.7° |
| N9 | C10 | C32 | H32 | 0.0° | 0.0° |
| HN9 | N9 | C10 | C11 | 164.3° | 147.4° |
| HN9 | N9 | C10 | C32 | 15.6° | 32.3° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C10 | C11 | C12 | H12 | 179.9° | 180.0° |
| C11 | C10 | C32 | C23 | 0.1° | 0.6° |
| C11 | C10 | C32 | H32 | 179.9° | 179.7° |
| C32 | C10 | C11 | C12 | 0.1° | 0.4° |
| C32 | C10 | C11 | H11 | 179.9° | 179.7° |
| C10 | C32 | C23 | C13 | 0.1° | 0.6° |
| C10 | C32 | C23 | O24 | 180.0° | 179.7° |
| C10 | C32 | C23 | H32 | 180.0° | 179.7° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 180.0° | 180.0° |
| C11 | C12 | C13 | C23 | 0.0° | 0.0° |
| H11 | C11 | C12 | C13 | 179.9° | 180.0° |
| H11 | C11 | C12 | H12 | 0.1° | 0.1° |
| C12 | C13 | C14 | C23 | 180.0° | 180.0° |
| C12 | C13 | C14 | O15 | 0.1° | 180.0° |
| C12 | C13 | C14 | N16 | 180.0° | 0.0° |
| C12 | C13 | C23 | O24 | 180.0° | 180.0° |
| C12 | C13 | C23 | C32 | 0.0° | 0.3° |
| H12 | C12 | C13 | C14 | 0.0° | 0.0° |
| H12 | C12 | C13 | C23 | 179.9° | 180.0° |
| C13 | C14 | O15 | N16 | 180.0° | 180.0° |
| C13 | C14 | N16 | C17 | 169.7° | 174.8° |
| C13 | C14 | N16 | HN16 | 10.3° | 5.2° |
| C14 | C13 | C23 | O24 | 0.0° | 0.0° |
| C14 | C13 | C23 | C32 | 180.0° | 179.7° |
| C23 | C13 | C14 | O15 | 180.0° | 0.0° |
| C23 | C13 | C14 | N16 | 0.0° | 180.0° |
| C13 | C23 | O24 | C32 | 180.0° | 179.7° |
| C13 | C23 | O24 | C25 | 162.5° | 180.0° |
| C13 | C23 | C32 | H32 | 179.9° | 179.7° |
| O15 | C14 | N16 | C17 | 10.3° | 5.1° |
| O15 | C14 | N16 | HN16 | 169.7° | 174.8° |
| C14 | N16 | C17 | HN16 | 180.0° | 180.0° |
| C14 | N16 | C17 | C18 | 178.7° | 33.5° |
| C14 | N16 | C17 | C22 | 1.3° | 146.7° |
| N16 | C17 | C18 | C22 | 180.0° | 179.8° |
| N16 | C17 | C18 | C19 | 180.0° | 180.0° |
| N16 | C17 | C18 | H18 | 0.1° | 0.0° |
| N16 | C17 | C22 | C21 | 179.9° | 179.7° |
| N16 | C17 | C22 | H22 | 0.1° | 0.1° |
| HN16 | N16 | C17 | C18 | 1.3° | 146.5° |
| HN16 | N16 | C17 | C22 | 178.7° | 33.3° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.0° | 0.0° |
| C17 | C18 | C19 | H19 | 180.0° | 180.0° |
| C18 | C17 | C22 | C21 | 0.1° | 0.5° |
| C18 | C17 | C22 | H22 | 179.9° | 179.7° |
| C22 | C17 | C18 | C19 | 0.1° | 0.2° |
| C22 | C17 | C18 | H18 | 179.9° | 179.8° |
| C17 | C22 | C21 | C20 | 0.1° | 0.6° |
| C17 | C22 | C21 | H22 | 180.0° | 179.7° |
| C17 | C22 | C21 | H21 | 179.9° | 179.7° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.0° | 0.1° |
| C18 | C19 | C20 | H20 | 180.0° | 180.0° |
| H18 | C18 | C19 | C20 | 180.0° | 180.0° |
| H18 | C18 | C19 | H19 | 0.1° | 0.1° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.0° | 0.4° |
| C19 | C20 | C21 | H21 | 180.0° | 180.0° |
| H19 | C19 | C20 | C21 | 180.0° | 179.9° |
| H19 | C19 | C20 | H20 | 0.0° | 0.0° |
| C20 | C21 | C22 | H21 | 180.0° | 179.6° |
| C20 | C21 | C22 | H22 | 179.9° | 179.6° |
| H20 | C20 | C21 | C22 | 180.0° | 179.7° |
| H20 | C20 | C21 | H21 | 0.0° | 0.0° |
| H21 | C21 | C22 | H22 | 0.1° | 0.0° |
| C23 | O24 | C25 | C26 | 93.2° | 180.0° |
| C23 | O24 | C25 | H25 | 26.7° | 60.0° |
| C23 | O24 | C25 | H25A | 146.9° | 60.0° |
| O24 | C23 | C32 | H32 | 0.0° | 0.0° |
| C32 | C23 | O24 | C25 | 17.5° | 0.3° |
| O24 | C25 | C26 | H25 | 119.9° | 120.0° |
| O24 | C25 | C26 | H25A | 119.9° | 120.0° |
| O24 | C25 | H25 | H25A | 120.3° | 120.0° |
| O24 | C25 | C26 | C27 | 133.5° | 180.0° |
| O24 | C25 | C26 | H26 | 105.8° | 60.0° |
| O24 | C25 | C26 | H26A | 12.9° | 60.0° |
| C26 | C25 | H25 | H25A | 120.3° | 120.0° |
| C25 | C26 | C27 | H26 | 120.6° | 120.0° |
| C25 | C26 | C27 | H26A | 120.6° | 120.1° |
| C25 | C26 | H26 | H26A | 118.0° | 120.0° |
| C25 | C26 | C27 | N28 | 49.2° | 180.0° |
| C25 | C26 | C27 | H27 | 169.6° | 60.0° |
| C25 | C26 | C27 | H27A | 71.1° | 59.9° |
| H25 | C25 | C26 | C27 | 13.6° | 60.0° |
| H25 | C25 | C26 | H26 | 134.2° | 180.0° |
| H25 | C25 | C26 | H26A | 107.1° | 60.0° |
| H25A | C25 | C26 | C27 | 106.6° | 60.0° |
| H25A | C25 | C26 | H26 | 14.0° | 60.0° |
| H25A | C25 | C26 | H26A | 132.8° | 180.0° |
| C27 | C26 | H26 | H26A | 118.1° | 120.0° |
| C26 | C27 | N28 | H27 | 120.3° | 119.9° |
| C26 | C27 | N28 | H27A | 120.4° | 120.0° |
| C26 | C27 | H27 | H27A | 119.0° | 120.0° |
| C26 | C27 | N28 | HN28 | 180.0° | 60.0° |
| C26 | C27 | N28 | HN2A | 60.0° | 59.9° |
| C26 | C27 | N28 | HN2B | 60.0° | 180.0° |
| H26 | C26 | C27 | N28 | 71.4° | 60.0° |
| H26 | C26 | C27 | H27 | 48.9° | 179.9° |
| H26 | C26 | C27 | H27A | 168.2° | 60.1° |
| H26A | C26 | C27 | N28 | 169.9° | 59.9° |
| H26A | C26 | C27 | H27 | 69.8° | 60.0° |
| H26A | C26 | C27 | H27A | 49.5° | 180.0° |
| N28 | C27 | H27 | H27A | 119.0° | 120.0° |
| C27 | N28 | HN28 | HN2A | 120.0° | 120.0° |
| C27 | N28 | HN28 | HN2B | 120.0° | 120.1° |
| C27 | N28 | HN2A | HN2B | 120.0° | 120.1° |
| H27 | C27 | N28 | HN28 | 59.7° | 180.0° |
| H27 | C27 | N28 | HN2A | 179.7° | 60.0° |
| H27 | C27 | N28 | HN2B | 60.3° | 60.0° |
| H27A | C27 | N28 | HN28 | 59.6° | 60.0° |
| H27A | C27 | N28 | HN2A | 60.3° | 180.0° |
| H27A | C27 | N28 | HN2B | 179.7° | 60.0° |
| HN28 | N28 | HN2A | HN2B | 120.0° | 119.9° |
