22Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.40Å | 1.40Å | Aromatic |
| CL1 | C22 | sing | 1.74Å | 1.74Å | |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C22 | C17 | doub | 1.40Å | 1.41Å | Aromatic |
| O26 | C24 | doub | 1.21Å | 1.35Å | |
| C4 | C2 | sing | 1.51Å | 1.51Å | |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | N10 | sing | 1.47Å | 1.46Å | |
| C19 | C24 | sing | 1.48Å | 1.47Å | |
| C19 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | O25 | sing | 1.35Å | 1.22Å | |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C15 | sing | 1.48Å | 1.48Å | |
| N16 | C15 | doub | 1.33Å | 1.33Å | Aromatic |
| N16 | C11 | sing | 1.32Å | 1.33Å | Aromatic |
| N10 | C11 | sing | 1.39Å | 1.39Å | |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.41Å | Aromatic |
| C14 | N13 | doub | 1.32Å | 1.33Å | Aromatic |
| C12 | N13 | sing | 1.32Å | 1.32Å | Aromatic |
| C12 | N27 | sing | 1.39Å | 1.39Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N10 | H10 | sing | 0.97Å | 1.00Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| C21 | H14 | sing | 1.08Å | 1.08Å | |
| O25 | H15 | sing | 0.97Å | 0.95Å | |
| N27 | H16 | sing | 0.97Å | 1.00Å | |
| N27 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C7 | 119.9° | 120.0° |
| C8 | C9 | C4 | 119.9° | 120.0° |
| C9 | C8 | H8 | 120.0° | 120.1° |
| C8 | C9 | H9 | 120.0° | 120.0° |
| C8 | C7 | C6 | 120.0° | 120.0° |
| C8 | C7 | H7 | 120.0° | 120.0° |
| C7 | C8 | H8 | 120.1° | 120.0° |
| C9 | C4 | C2 | 120.2° | 120.0° |
| C9 | C4 | C5 | 120.3° | 120.0° |
| C4 | C9 | H9 | 120.1° | 120.0° |
| C20 | C21 | C22 | 120.6° | 120.3° |
| C21 | C20 | C19 | 120.4° | 120.1° |
| C21 | C20 | H13 | 119.8° | 120.0° |
| C20 | C21 | H14 | 119.7° | 119.8° |
| C21 | C22 | CL1 | 117.2° | 119.9° |
| C21 | C22 | C17 | 119.5° | 120.2° |
| C22 | C21 | H14 | 119.7° | 119.9° |
| C20 | C19 | C24 | 119.1° | 120.1° |
| C20 | C19 | C18 | 119.8° | 119.9° |
| C19 | C20 | H13 | 119.8° | 119.9° |
| CL1 | C22 | C17 | 123.3° | 119.9° |
| C7 | C6 | C5 | 120.2° | 120.0° |
| C7 | C6 | H6 | 119.9° | 120.0° |
| C6 | C7 | H7 | 120.0° | 120.0° |
| C1 | C2 | C4 | 109.5° | 109.5° |
| C1 | C2 | N10 | 109.9° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C1 | C2 | H4 | 109.2° | 109.5° |
| C22 | C17 | C18 | 119.9° | 119.9° |
| C22 | C17 | C15 | 123.5° | 120.1° |
| O26 | C24 | C19 | 119.4° | 120.0° |
| O26 | C24 | O25 | 120.2° | 120.0° |
| C2 | C4 | C5 | 119.5° | 120.0° |
| C4 | C2 | N10 | 108.5° | 109.5° |
| C4 | C2 | H4 | 109.5° | 109.5° |
| C4 | C5 | C6 | 119.7° | 120.0° |
| C4 | C5 | H5 | 120.1° | 120.0° |
| C2 | N10 | C11 | 118.9° | 120.0° |
| N10 | C2 | H4 | 110.1° | 109.4° |
| C2 | N10 | H10 | 107.1° | 120.0° |
| C24 | C19 | C18 | 121.1° | 120.1° |
| C19 | C24 | O25 | 120.4° | 120.0° |
| C19 | C18 | C17 | 119.8° | 119.7° |
| C19 | C18 | H12 | 120.1° | 120.1° |
| C24 | O25 | H15 | 109.5° | 117.0° |
| C6 | C5 | H5 | 120.1° | 119.9° |
| C5 | C6 | H6 | 119.9° | 120.1° |
| C18 | C17 | C15 | 116.5° | 120.1° |
| C17 | C18 | H12 | 120.1° | 120.2° |
| C17 | C15 | N16 | 120.6° | 120.0° |
| C17 | C15 | C14 | 119.6° | 120.0° |
| C15 | N16 | C11 | 119.7° | 120.0° |
| N16 | C15 | C14 | 119.8° | 120.0° |
| N16 | C11 | N10 | 119.2° | 120.1° |
| N16 | C11 | C12 | 120.2° | 119.8° |
| N10 | C11 | C12 | 120.6° | 120.1° |
| C11 | N10 | H10 | 107.1° | 120.0° |
| C15 | C14 | N13 | 120.9° | 120.2° |
| C15 | C14 | H11 | 119.5° | 120.0° |
| C11 | C12 | N13 | 120.0° | 119.9° |
| C11 | C12 | N27 | 120.4° | 120.0° |
| C14 | N13 | C12 | 119.4° | 120.1° |
| N13 | C14 | H11 | 119.6° | 119.9° |
| N13 | C12 | N27 | 119.6° | 120.0° |
| C12 | N27 | H16 | 109.5° | 120.0° |
| C12 | N27 | H17 | 109.4° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H16 | N27 | H17 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C7 | H8 | 180.0° | 179.4° |
| C8 | C9 | C4 | H9 | 180.0° | 179.5° |
| C9 | C8 | C7 | C6 | 0.4° | 0.3° |
| C8 | C9 | C4 | C2 | 180.0° | 179.7° |
| C8 | C9 | C4 | C5 | 0.2° | 0.5° |
| C9 | C8 | C7 | H7 | 179.7° | 179.8° |
| C7 | C8 | C9 | C4 | 0.3° | 0.6° |
| C8 | C7 | C6 | H7 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 0.3° | 0.0° |
| C8 | C7 | C6 | H6 | 179.7° | 180.0° |
| C7 | C8 | C9 | H9 | 179.7° | 180.0° |
| C9 | C4 | C2 | C1 | 84.0° | 80.2° |
| C9 | C4 | C2 | C5 | 179.8° | 179.8° |
| C9 | C4 | C2 | N10 | 155.9° | 39.7° |
| C9 | C4 | C5 | C6 | 0.1° | 0.2° |
| C9 | C4 | C2 | H4 | 35.7° | 159.7° |
| C9 | C4 | C5 | H5 | 179.9° | 179.7° |
| C4 | C9 | C8 | H8 | 179.7° | 179.9° |
| C20 | C21 | C22 | H14 | 180.0° | 179.7° |
| C21 | C20 | C19 | H13 | 180.0° | 180.0° |
| C20 | C21 | C22 | CL1 | 179.7° | 180.0° |
| C20 | C21 | C22 | C17 | 0.5° | 0.5° |
| C21 | C20 | C19 | C24 | 179.4° | 180.0° |
| C21 | C20 | C19 | C18 | 0.6° | 0.0° |
| C22 | C21 | C20 | C19 | 0.5° | 0.2° |
| C21 | C22 | CL1 | C17 | 179.9° | 179.5° |
| C21 | C22 | C17 | C18 | 0.6° | 0.5° |
| C21 | C22 | C17 | C15 | 179.3° | 179.7° |
| C22 | C21 | C20 | H13 | 179.5° | 179.8° |
| C20 | C19 | C24 | O26 | 5.2° | 180.0° |
| C20 | C19 | C24 | C18 | 178.7° | 180.0° |
| C20 | C19 | C24 | O25 | 172.9° | 0.0° |
| C20 | C19 | C18 | C17 | 0.8° | 0.0° |
| C20 | C19 | C18 | H12 | 179.3° | 179.9° |
| C19 | C20 | C21 | H14 | 179.6° | 180.0° |
| CL1 | C22 | C17 | C18 | 179.5° | 180.0° |
| CL1 | C22 | C17 | C15 | 0.9° | 0.2° |
| CL1 | C22 | C21 | H14 | 0.3° | 0.2° |
| C7 | C6 | C5 | C4 | 0.1° | 0.0° |
| C7 | C6 | C5 | H6 | 180.0° | 180.0° |
| C7 | C6 | C5 | H5 | 179.9° | 180.0° |
| C6 | C7 | C8 | H8 | 179.6° | 179.7° |
| C1 | C2 | C4 | N10 | 120.0° | 120.0° |
| C1 | C2 | C4 | H4 | 119.7° | 120.0° |
| C1 | C2 | C4 | C5 | 96.2° | 100.0° |
| C1 | C2 | N10 | H4 | 120.4° | 120.0° |
| C1 | C2 | N10 | C11 | 167.8° | 85.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | N10 | H10 | 46.4° | 95.1° |
| C22 | C17 | C18 | C19 | 0.8° | 0.3° |
| C22 | C17 | C18 | C15 | 178.7° | 179.8° |
| C22 | C17 | C15 | N16 | 44.9° | 0.1° |
| C22 | C17 | C15 | C14 | 137.9° | 179.7° |
| C22 | C17 | C18 | H12 | 179.3° | 179.8° |
| C17 | C22 | C21 | H14 | 179.5° | 179.8° |
| O26 | C24 | C19 | O25 | 178.1° | 180.0° |
| O26 | C24 | C19 | C18 | 176.1° | 0.0° |
| O26 | C24 | O25 | H15 | 0.0° | 0.1° |
| C4 | C2 | N10 | H4 | 119.9° | 120.0° |
| C2 | C4 | C5 | C6 | 179.9° | 180.0° |
| C4 | C2 | N10 | C11 | 72.5° | 155.0° |
| C4 | C2 | C1 | H1 | 180.0° | 60.0° |
| C4 | C2 | C1 | H2 | 60.0° | 180.0° |
| C4 | C2 | C1 | H3 | 60.0° | 60.0° |
| C2 | C4 | C5 | H5 | 0.1° | 0.0° |
| C2 | C4 | C9 | H9 | 0.0° | 0.2° |
| C4 | C2 | N10 | H10 | 166.1° | 25.0° |
| C5 | C4 | C2 | N10 | 23.9° | 140.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C5 | C4 | C2 | H4 | 144.1° | 20.0° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C5 | C4 | C9 | H9 | 179.8° | 180.0° |
| C2 | N10 | C11 | N16 | 10.6° | 0.3° |
| C2 | N10 | C11 | H10 | 121.4° | 180.0° |
| C2 | N10 | C11 | C12 | 168.4° | 180.0° |
| N10 | C2 | C1 | H1 | 60.9° | 60.0° |
| N10 | C2 | C1 | H2 | 179.1° | 60.0° |
| N10 | C2 | C1 | H3 | 59.2° | 180.0° |
| C24 | C19 | C18 | C17 | 179.5° | 180.0° |
| C24 | C19 | C18 | H12 | 0.5° | 0.1° |
| C24 | C19 | C20 | H13 | 0.6° | 0.0° |
| C19 | C24 | O25 | H15 | 178.0° | 180.0° |
| C18 | C19 | C24 | O25 | 5.8° | 180.0° |
| C19 | C18 | C17 | H12 | 180.0° | 179.9° |
| C19 | C18 | C17 | C15 | 179.5° | 180.0° |
| C18 | C19 | C20 | H13 | 179.4° | 180.0° |
| C5 | C6 | C7 | H7 | 179.7° | 179.9° |
| C18 | C17 | C15 | N16 | 133.7° | 179.7° |
| C18 | C17 | C15 | C14 | 43.4° | 0.0° |
| C17 | C15 | N16 | C14 | 177.2° | 179.7° |
| C17 | C15 | N16 | C11 | 178.3° | 179.7° |
| C17 | C15 | C14 | N13 | 179.0° | 180.0° |
| C17 | C15 | C14 | H11 | 1.0° | 0.0° |
| C15 | C17 | C18 | H12 | 0.5° | 0.1° |
| C15 | N16 | C11 | N10 | 178.9° | 179.7° |
| C15 | N16 | C11 | C12 | 0.1° | 0.6° |
| N16 | C15 | C14 | N13 | 1.8° | 0.3° |
| N16 | C15 | C14 | H11 | 178.2° | 179.7° |
| N16 | C11 | N10 | C12 | 179.0° | 179.7° |
| C11 | N16 | C15 | C14 | 1.1° | 0.6° |
| N16 | C11 | C12 | N13 | 0.4° | 0.3° |
| N16 | C11 | C12 | N27 | 179.7° | 179.7° |
| N16 | C11 | N10 | H10 | 110.8° | 179.7° |
| N10 | C11 | C12 | N13 | 179.4° | 180.0° |
| N10 | C11 | C12 | N27 | 0.8° | 0.0° |
| C11 | N10 | C2 | H4 | 47.4° | 35.0° |
| C15 | C14 | N13 | H11 | 180.0° | 180.0° |
| C15 | C14 | N13 | C12 | 1.3° | 0.0° |
| C11 | C12 | N13 | C14 | 0.2° | 0.0° |
| C11 | C12 | N13 | N27 | 179.8° | 180.0° |
| C12 | C11 | N10 | H10 | 70.3° | 0.0° |
| C11 | C12 | N27 | H16 | 179.8° | 0.0° |
| C11 | C12 | N27 | H17 | 59.8° | 180.0° |
| C14 | N13 | C12 | N27 | 179.6° | 180.0° |
| C12 | N13 | C14 | H11 | 178.8° | 180.0° |
| N13 | C12 | N27 | H16 | 0.0° | 179.9° |
| N13 | C12 | N27 | H17 | 120.0° | 0.0° |
| C12 | N27 | H16 | H17 | 120.0° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 60.1° | 180.0° |
| H2 | C1 | C2 | H4 | 60.0° | 60.0° |
| H3 | C1 | C2 | H4 | 179.9° | 60.1° |
| H4 | C2 | N10 | H10 | 74.0° | 145.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.0° |
| H6 | C6 | C7 | H7 | 0.3° | 0.0° |
| H7 | C7 | C8 | H8 | 0.4° | 0.4° |
| H8 | C8 | C9 | H9 | 0.3° | 0.6° |
| H13 | C20 | C21 | H14 | 0.5° | 0.0° |
