H0Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O82 | C28 | sing | 1.35Å | 1.26Å | |
| C28 | O81 | doub | 1.21Å | 1.25Å | |
| C28 | C24 | sing | 1.48Å | 1.51Å | |
| C24 | N23 | doub | 1.33Å | 1.34Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| N23 | C22 | sing | 1.32Å | 1.34Å | Aromatic |
| C25 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C22 | doub | 1.40Å | 1.39Å | Aromatic |
| C22 | C19 | sing | 1.48Å | 1.40Å | |
| C19 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.50Å | 1.52Å | |
| C16 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| C18 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C12 | sing | 1.48Å | 1.51Å | |
| C12 | N11 | doub | 1.30Å | 1.27Å | |
| N11 | N10 | sing | 1.40Å | 1.33Å | |
| N10 | C8 | sing | 1.38Å | 1.37Å | |
| C8 | S9 | sing | 1.76Å | 1.75Å | Aromatic |
| C8 | N7 | doub | 1.29Å | 1.35Å | Aromatic |
| S9 | C4 | sing | 1.76Å | 1.70Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| N7 | C5 | sing | 1.35Å | 1.36Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.40Å | Aromatic |
| C6 | C1 | doub | 1.37Å | 1.39Å | Aromatic |
| O82 | H82 | sing | 0.97Å | 0.95Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| N10 | H10 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O82 | C28 | O81 | 121.3° | 120.0° |
| O82 | C28 | C24 | 119.5° | 120.0° |
| C28 | O82 | H82 | 109.5° | 117.0° |
| O81 | C28 | C24 | 119.1° | 120.0° |
| C28 | C24 | N23 | 119.8° | 119.7° |
| C28 | C24 | C25 | 120.5° | 119.7° |
| N23 | C24 | C25 | 119.7° | 120.7° |
| C24 | N23 | C22 | 122.8° | 121.5° |
| C24 | C25 | C26 | 119.0° | 119.3° |
| C24 | C25 | H25 | 120.5° | 120.3° |
| N23 | C22 | C27 | 119.5° | 120.7° |
| N23 | C22 | C19 | 118.7° | 119.6° |
| C25 | C26 | C27 | 119.7° | 118.6° |
| C26 | C25 | H25 | 120.5° | 120.4° |
| C25 | C26 | H26 | 120.1° | 120.7° |
| C26 | C27 | C22 | 119.4° | 119.3° |
| C27 | C26 | H26 | 120.1° | 120.7° |
| C26 | C27 | H27 | 120.3° | 120.4° |
| C27 | C22 | C19 | 121.7° | 119.7° |
| C22 | C27 | H27 | 120.3° | 120.4° |
| C22 | C19 | C20 | 120.3° | 120.1° |
| C22 | C19 | C18 | 120.6° | 120.2° |
| C20 | C19 | C18 | 119.1° | 119.7° |
| C19 | C20 | C21 | 119.8° | 120.3° |
| C19 | C20 | H20 | 120.1° | 119.9° |
| C19 | C18 | C17 | 121.2° | 119.7° |
| C19 | C18 | H18 | 119.4° | 120.1° |
| C20 | C21 | C16 | 120.8° | 120.5° |
| C21 | C20 | H20 | 120.1° | 119.8° |
| C20 | C21 | H21 | 119.6° | 119.7° |
| C21 | C16 | C15 | 120.6° | 119.0° |
| C21 | C16 | C17 | 119.4° | 119.4° |
| C16 | C21 | H21 | 119.6° | 119.7° |
| C15 | C16 | C17 | 120.0° | 121.6° |
| C16 | C15 | C14 | 109.9° | 111.3° |
| C16 | C15 | H151 | 109.4° | 109.1° |
| C16 | C15 | H152 | 109.4° | 109.2° |
| C16 | C17 | C18 | 119.7° | 120.3° |
| C16 | C17 | C12 | 119.4° | 120.1° |
| C15 | C14 | C13 | 109.3° | 109.4° |
| C14 | C15 | H151 | 109.4° | 109.1° |
| C14 | C15 | H152 | 109.3° | 109.1° |
| C15 | C14 | H141 | 109.5° | 109.5° |
| C15 | C14 | H142 | 109.5° | 109.5° |
| C14 | C13 | C12 | 107.7° | 107.4° |
| C13 | C14 | H141 | 109.5° | 109.5° |
| C13 | C14 | H142 | 109.5° | 109.5° |
| C14 | C13 | H131 | 109.9° | 109.9° |
| C14 | C13 | H132 | 109.9° | 109.9° |
| C13 | C12 | C17 | 119.8° | 117.6° |
| C13 | C12 | N11 | 118.2° | 121.2° |
| C12 | C13 | H131 | 109.9° | 109.9° |
| C12 | C13 | H132 | 109.9° | 109.9° |
| C18 | C17 | C12 | 120.9° | 119.6° |
| C17 | C18 | H18 | 119.4° | 120.2° |
| C17 | C12 | N11 | 121.9° | 121.2° |
| C12 | N11 | N10 | 122.6° | 120.0° |
| N11 | N10 | C8 | 118.5° | 120.0° |
| N11 | N10 | H10 | 120.7° | 120.0° |
| N10 | C8 | S9 | 122.9° | 124.8° |
| N10 | C8 | N7 | 119.8° | 124.8° |
| C8 | N10 | H10 | 120.7° | 120.0° |
| S9 | C8 | N7 | 117.3° | 110.4° |
| C8 | S9 | C4 | 83.7° | 90.4° |
| C8 | N7 | C5 | 111.4° | 118.0° |
| S9 | C4 | C3 | 121.6° | 131.1° |
| S9 | C4 | C5 | 118.8° | 108.5° |
| C3 | C4 | C5 | 119.7° | 120.4° |
| C4 | C3 | C2 | 120.1° | 120.2° |
| C4 | C3 | H3 | 119.9° | 120.0° |
| C4 | C5 | N7 | 108.7° | 112.8° |
| C4 | C5 | C6 | 120.0° | 118.4° |
| C3 | C2 | C1 | 120.5° | 119.9° |
| C2 | C3 | H3 | 119.9° | 119.8° |
| C3 | C2 | H2 | 119.7° | 120.0° |
| C2 | C1 | C6 | 119.3° | 120.7° |
| C1 | C2 | H2 | 119.8° | 120.0° |
| C2 | C1 | H1 | 120.3° | 119.7° |
| N7 | C5 | C6 | 131.3° | 128.8° |
| C5 | C6 | C1 | 120.4° | 120.4° |
| C5 | C6 | H6 | 119.8° | 119.7° |
| C6 | C1 | H1 | 120.3° | 119.6° |
| C1 | C6 | H6 | 119.8° | 119.8° |
| H151 | C15 | H152 | 109.4° | 109.0° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H131 | C13 | H132 | 109.4° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O82 | C28 | O81 | C24 | 178.0° | 179.9° |
| O82 | C28 | C24 | N23 | 16.0° | 0.0° |
| O82 | C28 | C24 | C25 | 163.1° | 179.8° |
| O81 | C28 | C24 | N23 | 166.0° | 179.9° |
| O81 | C28 | C24 | C25 | 15.0° | 0.3° |
| O81 | C28 | O82 | H82 | 0.0° | 0.0° |
| C28 | C24 | N23 | C25 | 179.1° | 179.8° |
| C28 | C24 | N23 | C22 | 177.5° | 180.0° |
| C28 | C24 | C25 | C26 | 178.7° | 180.0° |
| C24 | C28 | O82 | H82 | 178.0° | 180.0° |
| C28 | C24 | C25 | H25 | 1.3° | 0.1° |
| N23 | C24 | C25 | C26 | 0.4° | 0.2° |
| C24 | N23 | C22 | C27 | 2.4° | 0.0° |
| C24 | N23 | C22 | C19 | 178.9° | 180.0° |
| N23 | C24 | C25 | H25 | 179.6° | 179.7° |
| C25 | C24 | N23 | C22 | 1.6° | 0.2° |
| C24 | C25 | C26 | H25 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 0.1° | 0.0° |
| C24 | C25 | C26 | H26 | 179.9° | 179.9° |
| N23 | C22 | C27 | C26 | 2.0° | 0.3° |
| N23 | C22 | C27 | C19 | 176.4° | 180.0° |
| N23 | C22 | C19 | C20 | 20.9° | 175.0° |
| N23 | C22 | C19 | C18 | 156.4° | 4.7° |
| N23 | C22 | C27 | H27 | 178.0° | 180.0° |
| C25 | C26 | C27 | H26 | 180.0° | 179.9° |
| C25 | C26 | C27 | C22 | 0.9° | 0.2° |
| C25 | C26 | C27 | H27 | 179.1° | 180.0° |
| C26 | C27 | C22 | H27 | 180.0° | 179.7° |
| C26 | C27 | C22 | C19 | 178.5° | 179.8° |
| C27 | C26 | C25 | H25 | 179.9° | 179.9° |
| C27 | C22 | C19 | C20 | 162.7° | 5.0° |
| C27 | C22 | C19 | C18 | 20.1° | 175.3° |
| C22 | C27 | C26 | H26 | 179.1° | 179.7° |
| C22 | C19 | C20 | C18 | 177.3° | 179.7° |
| C22 | C19 | C20 | C21 | 178.4° | 179.9° |
| C22 | C19 | C18 | C17 | 178.2° | 179.8° |
| C19 | C22 | C27 | H27 | 1.6° | 0.0° |
| C22 | C19 | C20 | H20 | 1.7° | 0.0° |
| C22 | C19 | C18 | H18 | 1.8° | 0.0° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C16 | 0.6° | 0.1° |
| C20 | C19 | C18 | C17 | 0.9° | 0.5° |
| C20 | C19 | C18 | H18 | 179.1° | 179.7° |
| C19 | C20 | C21 | H21 | 179.4° | 179.9° |
| C18 | C19 | C20 | C21 | 1.0° | 0.4° |
| C19 | C18 | C17 | C16 | 0.3° | 0.3° |
| C19 | C18 | C17 | H18 | 180.0° | 179.8° |
| C19 | C18 | C17 | C12 | 179.8° | 179.7° |
| C18 | C19 | C20 | H20 | 179.0° | 179.7° |
| C20 | C21 | C16 | H21 | 180.0° | 180.0° |
| C20 | C21 | C16 | C15 | 179.8° | 179.7° |
| C20 | C21 | C16 | C17 | 0.0° | 0.1° |
| C21 | C16 | C15 | C17 | 179.8° | 179.8° |
| C21 | C16 | C15 | C14 | 148.8° | 157.3° |
| C21 | C16 | C17 | C18 | 0.2° | 0.0° |
| C21 | C16 | C17 | C12 | 179.3° | 179.4° |
| C16 | C21 | C20 | H20 | 179.4° | 180.0° |
| C21 | C16 | C15 | H151 | 28.7° | 82.2° |
| C21 | C16 | C15 | H152 | 91.2° | 36.8° |
| C16 | C15 | C14 | H151 | 120.1° | 120.5° |
| C16 | C15 | C14 | H152 | 120.1° | 120.5° |
| C16 | C15 | C14 | C13 | 62.6° | 54.7° |
| C15 | C16 | C17 | C18 | 180.0° | 179.8° |
| C15 | C16 | C17 | C12 | 0.4° | 0.8° |
| C15 | C16 | C21 | H21 | 0.2° | 0.3° |
| C16 | C15 | H151 | H152 | 119.8° | 119.2° |
| C16 | C15 | C14 | H141 | 57.4° | 174.8° |
| C16 | C15 | C14 | H142 | 177.5° | 65.2° |
| C17 | C16 | C15 | C14 | 31.0° | 22.9° |
| C16 | C17 | C12 | C13 | 0.8° | 11.5° |
| C16 | C17 | C18 | C12 | 179.5° | 179.4° |
| C16 | C17 | C12 | N11 | 178.1° | 168.5° |
| C16 | C17 | C18 | H18 | 179.7° | 179.9° |
| C17 | C16 | C21 | H21 | 180.0° | 179.9° |
| C17 | C16 | C15 | H151 | 151.1° | 97.6° |
| C17 | C16 | C15 | H152 | 89.1° | 143.4° |
| C15 | C14 | C13 | H141 | 120.0° | 120.0° |
| C15 | C14 | C13 | H142 | 120.0° | 119.9° |
| C15 | C14 | C13 | C12 | 61.5° | 64.0° |
| C14 | C15 | H151 | H152 | 119.8° | 119.0° |
| C15 | C14 | H141 | H142 | 120.1° | 120.0° |
| C15 | C14 | C13 | H131 | 178.7° | 55.6° |
| C15 | C14 | C13 | H132 | 58.2° | 176.5° |
| C14 | C13 | C12 | H131 | 119.7° | 119.5° |
| C14 | C13 | C12 | H132 | 119.8° | 119.5° |
| C14 | C13 | C12 | C17 | 31.1° | 42.5° |
| C14 | C13 | C12 | N11 | 151.4° | 137.5° |
| C13 | C14 | C15 | H151 | 177.4° | 65.7° |
| C13 | C14 | C15 | H152 | 57.5° | 175.3° |
| C13 | C14 | H141 | H142 | 120.1° | 120.1° |
| C14 | C13 | H131 | H132 | 120.8° | 121.0° |
| C13 | C12 | C17 | C18 | 179.7° | 169.0° |
| C13 | C12 | C17 | N11 | 177.4° | 180.0° |
| C13 | C12 | N11 | N10 | 1.3° | 0.0° |
| C12 | C13 | C14 | H141 | 58.4° | 176.0° |
| C12 | C13 | C14 | H142 | 178.5° | 55.9° |
| C12 | C13 | H131 | H132 | 120.8° | 121.0° |
| C18 | C17 | C12 | N11 | 2.3° | 10.9° |
| C17 | C12 | N11 | N10 | 178.7° | 180.0° |
| C12 | C17 | C18 | H18 | 0.2° | 0.4° |
| C17 | C12 | C13 | H131 | 150.8° | 77.0° |
| C17 | C12 | C13 | H132 | 88.7° | 162.0° |
| C12 | N11 | N10 | C8 | 149.0° | 180.0° |
| N11 | C12 | C13 | H131 | 31.7° | 103.0° |
| N11 | C12 | C13 | H132 | 88.8° | 18.0° |
| C12 | N11 | N10 | H10 | 31.0° | 0.1° |
| N11 | N10 | C8 | H10 | 180.0° | 179.9° |
| N11 | N10 | C8 | S9 | 8.6° | 180.0° |
| N11 | N10 | C8 | N7 | 173.5° | 0.3° |
| N10 | C8 | S9 | N7 | 178.0° | 179.8° |
| N10 | C8 | S9 | C4 | 179.4° | 180.0° |
| N10 | C8 | N7 | C5 | 179.9° | 179.8° |
| C8 | S9 | C4 | C3 | 179.3° | 180.0° |
| C8 | S9 | C4 | C5 | 0.6° | 0.1° |
| S9 | C8 | N7 | C5 | 1.9° | 0.4° |
| S9 | C8 | N10 | H10 | 171.5° | 0.0° |
| N7 | C8 | S9 | C4 | 1.4° | 0.2° |
| C8 | N7 | C5 | C4 | 1.3° | 0.5° |
| C8 | N7 | C5 | C6 | 178.9° | 179.9° |
| N7 | C8 | N10 | H10 | 6.5° | 179.8° |
| S9 | C4 | C3 | C5 | 179.9° | 180.0° |
| S9 | C4 | C3 | C2 | 179.9° | 180.0° |
| S9 | C4 | C5 | N7 | 0.3° | 0.3° |
| S9 | C4 | C5 | C6 | 179.9° | 180.0° |
| S9 | C4 | C3 | H3 | 0.1° | 0.1° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.2° | 0.0° |
| C3 | C4 | C5 | N7 | 179.8° | 179.8° |
| C3 | C4 | C5 | C6 | 0.0° | 0.1° |
| C4 | C3 | C2 | H2 | 179.8° | 180.0° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C4 | C5 | N7 | C6 | 179.8° | 179.6° |
| C4 | C5 | C6 | C1 | 0.2° | 0.1° |
| C5 | C4 | C3 | H3 | 179.8° | 179.9° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.1° | 0.0° |
| C3 | C2 | C1 | H1 | 179.9° | 180.0° |
| C2 | C1 | C6 | C5 | 0.3° | 0.1° |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | H3 | 179.8° | 180.0° |
| C2 | C1 | C6 | H6 | 179.8° | 180.0° |
| N7 | C5 | C6 | C1 | 179.6° | 179.7° |
| N7 | C5 | C6 | H6 | 0.4° | 0.3° |
| C5 | C6 | C1 | H6 | 180.0° | 180.0° |
| C5 | C6 | C1 | H1 | 179.7° | 179.9° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| H25 | C25 | C26 | H26 | 0.1° | 0.0° |
| H26 | C26 | C27 | H27 | 0.9° | 0.1° |
| H20 | C20 | C21 | H21 | 0.6° | 0.0° |
| H151 | C15 | C14 | H141 | 62.7° | 54.3° |
| H151 | C15 | C14 | H142 | 57.4° | 174.3° |
| H152 | C15 | C14 | H141 | 177.5° | 64.7° |
| H152 | C15 | C14 | H142 | 62.5° | 55.3° |
| H141 | C14 | C13 | H131 | 61.3° | 64.4° |
| H141 | C14 | C13 | H132 | 178.2° | 56.5° |
| H142 | C14 | C13 | H131 | 58.8° | 175.5° |
| H142 | C14 | C13 | H132 | 61.8° | 63.6° |
| H3 | C3 | C2 | H2 | 0.2° | 0.1° |
| H2 | C2 | C1 | H1 | 0.1° | 0.0° |
| H1 | C1 | C6 | H6 | 0.2° | 0.0° |
