Y96
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | doub | 1.36Å | 1.37Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C6 | sing | 1.41Å | 1.40Å | Aromatic |
| C9 | C8 | doub | 1.36Å | 1.41Å | Aromatic |
| C6 | C5 | doub | 1.41Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.42Å | 1.49Å | Aromatic |
| C8 | C7 | sing | 1.41Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.36Å | 1.40Å | Aromatic |
| C7 | C2 | doub | 1.41Å | 1.49Å | Aromatic |
| O | C | doub | 1.22Å | 1.24Å | |
| O23 | N22 | sing | 1.42Å | 1.40Å | |
| C21 | N22 | doub | 1.29Å | 1.24Å | |
| C21 | C15 | sing | 1.48Å | 1.47Å | |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.34Å | Aromatic |
| C15 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| C | C13 | sing | 1.48Å | 1.47Å | |
| C | N | sing | 1.35Å | 1.35Å | |
| C2 | C3 | sing | 1.36Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C13 | C19 | doub | 1.40Å | 1.47Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.51Å | 1.50Å | |
| N | C1 | sing | 1.47Å | 1.45Å | |
| C1 | C12 | sing | 1.53Å | 1.50Å | |
| C20 | H1 | sing | 1.09Å | 1.10Å | |
| C20 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C18 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.08Å | 1.08Å | |
| O23 | H7 | sing | 0.97Å | 0.95Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| C10 | H16 | sing | 1.08Å | 1.08Å | |
| C11 | H17 | sing | 1.08Å | 1.08Å | |
| C5 | H18 | sing | 1.08Å | 1.08Å | |
| C4 | H19 | sing | 1.08Å | 1.08Å | |
| C3 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C9 | 120.0° | 121.0° |
| C10 | C11 | C6 | 118.9° | 119.7° |
| C11 | C10 | H16 | 120.0° | 119.5° |
| C10 | C11 | H17 | 120.5° | 120.2° |
| C10 | C9 | C8 | 123.5° | 121.0° |
| C10 | C9 | H15 | 118.3° | 119.5° |
| C9 | C10 | H16 | 120.0° | 119.5° |
| C11 | C6 | C5 | 121.0° | 121.3° |
| C11 | C6 | C7 | 121.0° | 119.4° |
| C6 | C11 | H17 | 120.5° | 120.1° |
| C9 | C8 | C7 | 118.2° | 119.6° |
| C9 | C8 | H14 | 120.9° | 120.2° |
| C8 | C9 | H15 | 118.2° | 119.5° |
| C5 | C6 | C7 | 118.0° | 119.3° |
| C6 | C5 | C4 | 122.2° | 119.7° |
| C6 | C5 | H18 | 118.9° | 120.2° |
| C6 | C7 | C8 | 118.3° | 119.3° |
| C6 | C7 | C2 | 118.3° | 119.4° |
| C8 | C7 | C2 | 123.4° | 121.3° |
| C7 | C8 | H14 | 120.9° | 120.2° |
| C5 | C4 | C3 | 121.2° | 121.0° |
| C4 | C5 | H18 | 118.9° | 120.1° |
| C5 | C4 | H19 | 119.4° | 119.5° |
| C7 | C2 | C3 | 118.6° | 119.6° |
| C7 | C2 | C1 | 120.5° | 120.2° |
| O | C | C13 | 117.5° | 120.0° |
| O | C | N | 126.8° | 120.0° |
| O23 | N22 | C21 | 118.9° | 120.0° |
| N22 | O23 | H7 | 109.5° | 114.0° |
| N22 | C21 | C15 | 122.0° | 120.0° |
| N22 | C21 | H6 | 119.0° | 120.1° |
| C21 | C15 | C14 | 113.9° | 120.1° |
| C21 | C15 | C17 | 123.8° | 120.1° |
| C15 | C21 | H6 | 119.0° | 119.9° |
| C4 | C3 | C2 | 121.8° | 121.0° |
| C3 | C4 | H19 | 119.4° | 119.5° |
| C4 | C3 | H20 | 119.1° | 119.5° |
| C15 | C14 | C13 | 119.0° | 119.7° |
| C14 | C15 | C17 | 122.3° | 119.8° |
| C15 | C14 | H8 | 120.5° | 120.2° |
| C14 | C13 | C | 115.7° | 120.1° |
| C14 | C13 | C19 | 121.2° | 119.9° |
| C13 | C14 | H8 | 120.5° | 120.2° |
| C15 | C17 | C18 | 120.1° | 120.2° |
| C15 | C17 | H5 | 120.0° | 119.9° |
| C13 | C | N | 115.7° | 119.9° |
| C | C13 | C19 | 123.1° | 120.0° |
| C | N | C1 | 121.4° | 120.0° |
| C | N | H9 | 119.3° | 120.0° |
| C3 | C2 | C1 | 120.9° | 120.2° |
| C2 | C3 | H20 | 119.1° | 119.5° |
| C2 | C1 | N | 107.5° | 109.5° |
| C2 | C1 | C12 | 116.3° | 109.5° |
| C2 | C1 | H10 | 107.4° | 109.5° |
| C13 | C19 | C18 | 118.3° | 120.2° |
| C13 | C19 | C20 | 120.5° | 120.0° |
| C17 | C18 | C19 | 119.1° | 120.3° |
| C17 | C18 | H4 | 120.5° | 119.9° |
| C18 | C17 | H5 | 119.9° | 119.9° |
| C18 | C19 | C20 | 121.2° | 119.9° |
| C19 | C18 | H4 | 120.4° | 119.9° |
| C19 | C20 | H1 | 109.5° | 109.5° |
| C19 | C20 | H2 | 109.5° | 109.5° |
| C19 | C20 | H3 | 109.4° | 109.5° |
| N | C1 | C12 | 109.8° | 109.5° |
| C1 | N | H9 | 119.3° | 120.0° |
| N | C1 | H10 | 108.1° | 109.5° |
| C12 | C1 | H10 | 107.5° | 109.5° |
| C1 | C12 | H11 | 109.5° | 109.5° |
| C1 | C12 | H12 | 109.5° | 109.4° |
| C1 | C12 | H13 | 109.5° | 109.5° |
| H1 | C20 | H2 | 109.4° | 109.5° |
| H1 | C20 | H3 | 109.5° | 109.4° |
| H2 | C20 | H3 | 109.5° | 109.4° |
| H11 | C12 | H12 | 109.4° | 109.5° |
| H11 | C12 | H13 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C9 | H16 | 180.0° | 180.0° |
| C10 | C11 | C6 | H17 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.5° | 0.0° |
| C10 | C11 | C6 | C5 | 180.0° | 180.0° |
| C10 | C11 | C6 | C7 | 0.1° | 0.0° |
| C11 | C10 | C9 | H15 | 179.5° | 180.0° |
| C9 | C10 | C11 | C6 | 0.1° | 0.0° |
| C10 | C9 | C8 | H15 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 0.8° | 0.0° |
| C10 | C9 | C8 | H14 | 179.2° | 180.0° |
| C9 | C10 | C11 | H17 | 179.9° | 180.0° |
| C11 | C6 | C5 | C7 | 179.9° | 180.0° |
| C11 | C6 | C7 | C8 | 0.2° | 0.0° |
| C11 | C6 | C5 | C4 | 179.2° | 180.0° |
| C11 | C6 | C7 | C2 | 178.8° | 180.0° |
| C6 | C11 | C10 | H16 | 179.9° | 180.0° |
| C11 | C6 | C5 | H18 | 0.8° | 0.0° |
| C9 | C8 | C7 | C6 | 0.7° | 0.0° |
| C9 | C8 | C7 | H14 | 180.0° | 180.0° |
| C9 | C8 | C7 | C2 | 179.2° | 180.0° |
| C8 | C9 | C10 | H16 | 179.5° | 179.9° |
| C5 | C6 | C7 | C8 | 179.7° | 180.0° |
| C6 | C5 | C4 | H18 | 180.0° | 180.0° |
| C5 | C6 | C7 | C2 | 1.1° | 0.0° |
| C6 | C5 | C4 | C3 | 1.9° | 0.1° |
| C5 | C6 | C11 | H17 | 0.0° | 0.0° |
| C6 | C5 | C4 | H19 | 178.1° | 180.0° |
| C6 | C7 | C8 | C2 | 178.5° | 180.0° |
| C7 | C6 | C5 | C4 | 0.9° | 0.1° |
| C6 | C7 | C2 | C3 | 2.2° | 0.0° |
| C6 | C7 | C2 | C1 | 179.0° | 179.7° |
| C6 | C7 | C8 | H14 | 179.3° | 180.0° |
| C7 | C6 | C11 | H17 | 179.9° | 179.9° |
| C7 | C6 | C5 | H18 | 179.1° | 180.0° |
| C8 | C7 | C2 | C3 | 179.3° | 180.0° |
| C8 | C7 | C2 | C1 | 2.5° | 0.2° |
| C7 | C8 | C9 | H15 | 179.2° | 180.0° |
| C5 | C4 | C3 | H19 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 0.7° | 0.1° |
| C5 | C4 | C3 | H20 | 179.3° | 179.7° |
| C7 | C2 | C3 | C4 | 1.4° | 0.1° |
| C7 | C2 | C3 | C1 | 176.8° | 179.7° |
| C7 | C2 | C1 | N | 112.4° | 152.8° |
| C7 | C2 | C1 | C12 | 124.1° | 87.2° |
| C7 | C2 | C1 | H10 | 3.7° | 32.8° |
| C2 | C7 | C8 | H14 | 0.8° | 0.0° |
| C7 | C2 | C3 | H20 | 178.7° | 179.7° |
| O | C | C13 | C14 | 108.4° | 173.4° |
| O | C | C13 | N | 178.6° | 179.7° |
| O | C | C13 | C19 | 71.9° | 6.4° |
| O | C | N | C1 | 2.9° | 0.1° |
| O | C | N | H9 | 177.1° | 180.0° |
| O23 | N22 | C21 | C15 | 178.2° | 180.0° |
| O23 | N22 | C21 | H6 | 1.8° | 0.0° |
| N22 | C21 | C15 | H6 | 180.0° | 180.0° |
| N22 | C21 | C15 | C14 | 178.7° | 179.7° |
| N22 | C21 | C15 | C17 | 0.2° | 0.1° |
| C21 | N22 | O23 | H7 | 180.0° | 180.0° |
| C21 | C15 | C14 | C17 | 178.5° | 179.6° |
| C21 | C15 | C14 | C13 | 178.4° | 179.7° |
| C21 | C15 | C17 | C18 | 179.6° | 180.0° |
| C21 | C15 | C17 | H5 | 0.4° | 0.1° |
| C21 | C15 | C14 | H8 | 1.6° | 0.3° |
| C4 | C3 | C2 | H20 | 180.0° | 179.6° |
| C4 | C3 | C2 | C1 | 178.1° | 179.7° |
| C3 | C4 | C5 | H18 | 178.1° | 180.0° |
| C15 | C14 | C13 | H8 | 180.0° | 179.4° |
| C15 | C14 | C13 | C | 178.0° | 179.7° |
| C15 | C14 | C13 | C19 | 2.4° | 0.5° |
| C14 | C15 | C17 | C18 | 2.0° | 0.4° |
| C14 | C15 | C17 | H5 | 178.0° | 179.7° |
| C14 | C15 | C21 | H6 | 1.3° | 0.3° |
| C13 | C14 | C15 | C17 | 3.1° | 0.6° |
| C14 | C13 | C | C19 | 179.7° | 179.8° |
| C14 | C13 | C | N | 73.0° | 6.2° |
| C14 | C13 | C19 | C18 | 0.7° | 0.2° |
| C14 | C13 | C19 | C20 | 179.0° | 179.7° |
| C15 | C17 | C18 | H5 | 180.0° | 179.9° |
| C15 | C17 | C18 | C19 | 0.2° | 0.0° |
| C15 | C17 | C18 | H4 | 179.8° | 180.0° |
| C17 | C15 | C21 | H6 | 179.8° | 180.0° |
| C17 | C15 | C14 | H8 | 176.9° | 180.0° |
| C | C13 | C19 | C18 | 179.7° | 180.0° |
| C | C13 | C19 | C20 | 0.7° | 0.1° |
| C13 | C | N | C1 | 175.5° | 179.7° |
| C | C13 | C14 | H8 | 2.0° | 0.3° |
| C13 | C | N | H9 | 4.5° | 0.4° |
| C | N | C1 | C2 | 93.6° | 152.7° |
| N | C | C13 | C19 | 106.6° | 174.0° |
| C | N | C1 | H9 | 180.0° | 179.9° |
| C | N | C1 | C12 | 139.0° | 87.3° |
| C | N | C1 | H10 | 22.0° | 32.7° |
| C3 | C2 | C1 | N | 64.3° | 26.9° |
| C3 | C2 | C1 | C12 | 59.2° | 93.1° |
| C3 | C2 | C1 | H10 | 179.6° | 146.9° |
| C2 | C3 | C4 | H19 | 179.3° | 180.0° |
| C2 | C1 | N | C12 | 127.3° | 120.0° |
| C2 | C1 | N | H10 | 115.7° | 120.0° |
| C2 | C1 | C12 | H10 | 120.4° | 120.0° |
| C2 | C1 | N | H9 | 86.4° | 27.2° |
| C2 | C1 | C12 | H11 | 180.0° | 180.0° |
| C2 | C1 | C12 | H12 | 60.0° | 60.0° |
| C2 | C1 | C12 | H13 | 60.0° | 60.0° |
| C1 | C2 | C3 | H20 | 1.9° | 0.1° |
| C13 | C19 | C18 | C17 | 0.4° | 0.1° |
| C13 | C19 | C18 | C20 | 179.7° | 179.9° |
| C13 | C19 | C20 | H1 | 89.9° | 83.2° |
| C13 | C19 | C20 | H2 | 150.1° | 156.8° |
| C13 | C19 | C20 | H3 | 30.2° | 36.8° |
| C13 | C19 | C18 | H4 | 179.6° | 179.9° |
| C19 | C13 | C14 | H8 | 177.6° | 179.9° |
| C17 | C18 | C19 | H4 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 179.9° | 180.0° |
| C18 | C19 | C20 | H1 | 89.8° | 96.7° |
| C18 | C19 | C20 | H2 | 30.2° | 23.3° |
| C18 | C19 | C20 | H3 | 150.2° | 143.3° |
| C19 | C18 | C17 | H5 | 179.8° | 179.9° |
| C19 | C20 | H1 | H2 | 120.0° | 120.1° |
| C19 | C20 | H1 | H3 | 120.0° | 120.0° |
| C19 | C20 | H2 | H3 | 120.0° | 120.0° |
| C20 | C19 | C18 | H4 | 0.1° | 0.0° |
| N | C1 | C12 | H10 | 117.4° | 120.0° |
| N | C1 | C12 | H11 | 57.8° | 60.0° |
| N | C1 | C12 | H12 | 177.7° | 180.0° |
| N | C1 | C12 | H13 | 62.3° | 60.0° |
| C12 | C1 | N | H9 | 41.0° | 92.8° |
| C1 | C12 | H11 | H12 | 120.0° | 120.0° |
| C1 | C12 | H11 | H13 | 120.0° | 120.0° |
| C1 | C12 | H12 | H13 | 120.0° | 120.0° |
| H1 | C20 | H2 | H3 | 120.0° | 119.9° |
| H4 | C18 | C17 | H5 | 0.3° | 0.1° |
| H9 | N | C1 | H10 | 158.0° | 147.2° |
| H10 | C1 | C12 | H11 | 59.6° | 60.0° |
| H10 | C1 | C12 | H12 | 60.4° | 60.0° |
| H10 | C1 | C12 | H13 | 179.7° | 180.0° |
| H11 | C12 | H12 | H13 | 120.0° | 120.0° |
| H14 | C8 | C9 | H15 | 0.8° | 0.1° |
| H15 | C9 | C10 | H16 | 0.5° | 0.0° |
| H16 | C10 | C11 | H17 | 0.1° | 0.0° |
| H18 | C5 | C4 | H19 | 1.9° | 0.1° |
| H19 | C4 | C3 | H20 | 0.7° | 0.4° |
