Y88
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N19 | C18 | trip | 1.14Å | 1.13Å | |
| C18 | C17 | sing | 1.43Å | 1.52Å | |
| C17 | C20 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | N16 | sing | 1.33Å | 1.30Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.42Å | Aromatic |
| N16 | N15 | doub | 1.28Å | 1.33Å | Aromatic |
| C21 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| N15 | C14 | sing | 1.33Å | 1.31Å | Aromatic |
| C14 | N13 | sing | 1.39Å | 1.43Å | |
| N13 | C22 | sing | 1.47Å | 1.48Å | |
| N13 | C12 | sing | 1.47Å | 1.49Å | |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| C12 | C11 | sing | 1.53Å | 1.51Å | |
| C23 | N10 | sing | 1.47Å | 1.41Å | |
| C11 | N10 | sing | 1.47Å | 1.41Å | |
| N10 | C09 | sing | 1.35Å | 1.43Å | |
| C09 | C08 | sing | 1.51Å | 1.52Å | |
| C09 | O24 | doub | 1.21Å | 1.18Å | |
| C08 | C07 | sing | 1.51Å | 1.52Å | |
| C06 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C02 | sing | 1.51Å | 1.53Å | |
| F23 | C01 | sing | 1.40Å | 1.36Å | |
| F21 | C01 | sing | 1.40Å | 1.36Å | |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| C02 | C03 | sing | 1.53Å | 1.53Å | |
| C01 | F22 | sing | 1.40Å | 1.36Å | |
| C02 | H1 | sing | 1.09Å | 1.10Å | |
| C03 | H2 | sing | 1.09Å | 1.10Å | |
| C03 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| C06 | H6 | sing | 1.08Å | 1.08Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| C21 | H14 | sing | 1.08Å | 1.08Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.08Å | 1.08Å | |
| C26 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N19 | C18 | C17 | 178.9° | 180.0° |
| C18 | C17 | C20 | 120.2° | 120.1° |
| C18 | C17 | N16 | 119.4° | 120.1° |
| C20 | C17 | N16 | 120.4° | 119.8° |
| C17 | C20 | C21 | 118.7° | 118.0° |
| C17 | C20 | H13 | 120.6° | 121.0° |
| C17 | N16 | N15 | 122.0° | 122.1° |
| C20 | C21 | C14 | 115.5° | 118.0° |
| C21 | C20 | H13 | 120.6° | 121.0° |
| C20 | C21 | H14 | 122.3° | 120.9° |
| N16 | N15 | C14 | 120.6° | 122.2° |
| C21 | C14 | N15 | 122.8° | 120.0° |
| C21 | C14 | N13 | 118.8° | 120.0° |
| C14 | C21 | H14 | 122.3° | 121.0° |
| N15 | C14 | N13 | 118.3° | 120.0° |
| C14 | N13 | C22 | 121.1° | 111.0° |
| C14 | N13 | C12 | 119.8° | 111.0° |
| C22 | N13 | C12 | 111.0° | 111.3° |
| N13 | C22 | C23 | 109.7° | 109.3° |
| N13 | C22 | H15 | 109.4° | 109.5° |
| N13 | C22 | H16 | 109.4° | 109.5° |
| N13 | C12 | C11 | 110.4° | 109.4° |
| N13 | C12 | H11 | 109.2° | 109.5° |
| N13 | C12 | H12 | 109.2° | 109.5° |
| C22 | C23 | N10 | 114.4° | 108.5° |
| C23 | C22 | H15 | 109.4° | 109.5° |
| C23 | C22 | H16 | 109.4° | 109.5° |
| C22 | C23 | H17 | 108.2° | 109.6° |
| C22 | C23 | H18 | 108.2° | 109.7° |
| C12 | C11 | N10 | 113.3° | 108.5° |
| C12 | C11 | H9 | 108.5° | 109.6° |
| C12 | C11 | H10 | 108.5° | 109.8° |
| C11 | C12 | H11 | 109.2° | 109.5° |
| C11 | C12 | H12 | 109.2° | 109.5° |
| C23 | N10 | C11 | 119.4° | 118.2° |
| C23 | N10 | C09 | 120.8° | 120.9° |
| N10 | C23 | H17 | 108.2° | 109.6° |
| N10 | C23 | H18 | 108.2° | 109.6° |
| C11 | N10 | C09 | 119.8° | 120.9° |
| N10 | C11 | H9 | 108.5° | 109.6° |
| N10 | C11 | H10 | 108.5° | 109.6° |
| N10 | C09 | C08 | 118.4° | 120.0° |
| N10 | C09 | O24 | 118.5° | 120.0° |
| C08 | C09 | O24 | 123.1° | 120.0° |
| C09 | C08 | C07 | 110.4° | 109.5° |
| C09 | C08 | H7 | 109.3° | 109.5° |
| C09 | C08 | H8 | 109.2° | 109.5° |
| C08 | C07 | C06 | 120.7° | 120.0° |
| C08 | C07 | C25 | 118.8° | 120.0° |
| C07 | C08 | H7 | 109.3° | 109.4° |
| C07 | C08 | H8 | 109.3° | 109.4° |
| C07 | C06 | C05 | 119.8° | 120.0° |
| C06 | C07 | C25 | 120.4° | 120.0° |
| C07 | C06 | H6 | 120.1° | 120.0° |
| C06 | C05 | C04 | 120.0° | 120.0° |
| C06 | C05 | H5 | 120.0° | 120.0° |
| C05 | C06 | H6 | 120.1° | 120.0° |
| C07 | C25 | C26 | 119.5° | 120.0° |
| C07 | C25 | H19 | 120.2° | 120.0° |
| C05 | C04 | C26 | 119.6° | 120.0° |
| C05 | C04 | C02 | 121.3° | 120.0° |
| C04 | C05 | H5 | 120.0° | 120.0° |
| C25 | C26 | C04 | 120.6° | 120.0° |
| C26 | C25 | H19 | 120.2° | 120.0° |
| C25 | C26 | H20 | 119.7° | 120.0° |
| C26 | C04 | C02 | 119.1° | 120.0° |
| C04 | C26 | H20 | 119.7° | 120.0° |
| C04 | C02 | C01 | 111.5° | 109.5° |
| C04 | C02 | C03 | 112.4° | 109.5° |
| C04 | C02 | H1 | 106.9° | 109.5° |
| F23 | C01 | F21 | 109.8° | 109.4° |
| F23 | C01 | C02 | 110.7° | 109.5° |
| F23 | C01 | F22 | 107.5° | 109.4° |
| F21 | C01 | C02 | 109.5° | 109.5° |
| F21 | C01 | F22 | 108.8° | 109.5° |
| C01 | C02 | C03 | 111.7° | 109.5° |
| C02 | C01 | F22 | 110.5° | 109.5° |
| C01 | C02 | H1 | 107.0° | 109.5° |
| C03 | C02 | H1 | 106.9° | 109.5° |
| C02 | C03 | H2 | 109.5° | 109.5° |
| C02 | C03 | H3 | 109.5° | 109.5° |
| C02 | C03 | H4 | 109.5° | 109.5° |
| H2 | C03 | H3 | 109.5° | 109.5° |
| H2 | C03 | H4 | 109.4° | 109.5° |
| H3 | C03 | H4 | 109.4° | 109.5° |
| H7 | C08 | H8 | 109.5° | 109.4° |
| H9 | C11 | H10 | 109.4° | 109.7° |
| H11 | C12 | H12 | 109.5° | 109.4° |
| H15 | C22 | H16 | 109.5° | 109.5° |
| H17 | C23 | H18 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N19 | C18 | C17 | C20 | 18.6° | 120.1° |
| N19 | C18 | C17 | N16 | 162.1° | 60.2° |
| C18 | C17 | C20 | N16 | 179.3° | 179.7° |
| C18 | C17 | C20 | C21 | 179.7° | 180.0° |
| C18 | C17 | N16 | N15 | 179.8° | 180.0° |
| C18 | C17 | C20 | H13 | 0.3° | 0.3° |
| C17 | C20 | C21 | H13 | 180.0° | 179.7° |
| C20 | C17 | N16 | N15 | 0.6° | 0.3° |
| C17 | C20 | C21 | C14 | 0.1° | 0.0° |
| C17 | C20 | C21 | H14 | 179.9° | 179.9° |
| N16 | C17 | C20 | C21 | 0.4° | 0.3° |
| C17 | N16 | N15 | C14 | 0.3° | 0.0° |
| N16 | C17 | C20 | H13 | 179.6° | 180.0° |
| C20 | C21 | C14 | H14 | 180.0° | 179.9° |
| C20 | C21 | C14 | N15 | 0.1° | 0.3° |
| C20 | C21 | C14 | N13 | 179.2° | 180.0° |
| N16 | N15 | C14 | C21 | 0.0° | 0.3° |
| N16 | N15 | C14 | N13 | 179.1° | 180.0° |
| C21 | C14 | N15 | N13 | 179.1° | 179.7° |
| C21 | C14 | N13 | C22 | 33.0° | 180.0° |
| C21 | C14 | N13 | C12 | 178.9° | 55.7° |
| C14 | C21 | C20 | H13 | 179.9° | 179.7° |
| N15 | C14 | N13 | C22 | 147.9° | 0.3° |
| N15 | C14 | N13 | C12 | 2.0° | 124.6° |
| N15 | C14 | C21 | H14 | 179.9° | 179.7° |
| C14 | N13 | C22 | C12 | 148.6° | 124.2° |
| C14 | N13 | C22 | C23 | 154.7° | 172.8° |
| C14 | N13 | C12 | C11 | 153.0° | 172.7° |
| C14 | N13 | C12 | H11 | 86.9° | 52.7° |
| C14 | N13 | C12 | H12 | 32.9° | 67.3° |
| N13 | C14 | C21 | H14 | 0.8° | 0.1° |
| C14 | N13 | C22 | H15 | 34.7° | 67.3° |
| C14 | N13 | C22 | H16 | 85.2° | 52.8° |
| N13 | C22 | C23 | H15 | 120.0° | 119.9° |
| N13 | C22 | C23 | H16 | 120.0° | 120.0° |
| C22 | N13 | C12 | C11 | 58.0° | 63.1° |
| N13 | C22 | C23 | N10 | 47.4° | 53.8° |
| C22 | N13 | C12 | H11 | 62.2° | 176.9° |
| C22 | N13 | C12 | H12 | 178.1° | 56.9° |
| N13 | C22 | H15 | H16 | 119.9° | 120.1° |
| N13 | C22 | C23 | H17 | 73.4° | 65.8° |
| N13 | C22 | C23 | H18 | 168.1° | 173.5° |
| C12 | N13 | C22 | C23 | 56.7° | 63.1° |
| N13 | C12 | C11 | H11 | 120.1° | 120.0° |
| N13 | C12 | C11 | H12 | 120.1° | 120.0° |
| N13 | C12 | C11 | N10 | 48.8° | 53.8° |
| N13 | C12 | C11 | H9 | 169.4° | 173.5° |
| N13 | C12 | C11 | H10 | 71.8° | 66.0° |
| N13 | C12 | H11 | H12 | 119.5° | 120.0° |
| C12 | N13 | C22 | H15 | 176.7° | 56.9° |
| C12 | N13 | C22 | H16 | 63.3° | 177.0° |
| C22 | C23 | N10 | H17 | 120.7° | 119.7° |
| C22 | C23 | N10 | H18 | 120.7° | 119.7° |
| C22 | C23 | N10 | C11 | 41.5° | 51.2° |
| C22 | C23 | N10 | C09 | 138.4° | 128.8° |
| C23 | C22 | H15 | H16 | 119.9° | 120.1° |
| C22 | C23 | H17 | H18 | 117.7° | 120.5° |
| C12 | C11 | N10 | C23 | 41.8° | 51.2° |
| C12 | C11 | N10 | H9 | 120.6° | 119.7° |
| C12 | C11 | N10 | H10 | 120.6° | 119.9° |
| C12 | C11 | N10 | C09 | 138.0° | 128.8° |
| C12 | C11 | H9 | H10 | 118.3° | 120.6° |
| C11 | C12 | H11 | H12 | 119.6° | 120.1° |
| C23 | N10 | C11 | C09 | 179.9° | 179.9° |
| C23 | N10 | C09 | C08 | 0.2° | 0.1° |
| C23 | N10 | C09 | O24 | 179.9° | 180.0° |
| C23 | N10 | C11 | H9 | 162.4° | 170.8° |
| C23 | N10 | C11 | H10 | 78.8° | 68.8° |
| N10 | C23 | C22 | H15 | 167.4° | 66.1° |
| N10 | C23 | C22 | H16 | 72.7° | 173.8° |
| N10 | C23 | H17 | H18 | 117.8° | 120.4° |
| C11 | N10 | C09 | C08 | 179.9° | 180.0° |
| C11 | N10 | C09 | O24 | 0.2° | 0.1° |
| N10 | C11 | H9 | H10 | 118.3° | 120.4° |
| N10 | C11 | C12 | H11 | 71.3° | 173.8° |
| N10 | C11 | C12 | H12 | 168.9° | 66.2° |
| C11 | N10 | C23 | H17 | 79.2° | 68.5° |
| C11 | N10 | C23 | H18 | 162.2° | 170.9° |
| N10 | C09 | C08 | O24 | 179.7° | 179.9° |
| N10 | C09 | C08 | C07 | 158.9° | 180.0° |
| N10 | C09 | C08 | H7 | 38.7° | 60.0° |
| N10 | C09 | C08 | H8 | 81.0° | 60.0° |
| C09 | N10 | C11 | H9 | 17.5° | 9.1° |
| C09 | N10 | C11 | H10 | 101.4° | 111.3° |
| C09 | N10 | C23 | H17 | 100.9° | 111.5° |
| C09 | N10 | C23 | H18 | 17.7° | 9.0° |
| C09 | C08 | C07 | H7 | 120.1° | 120.0° |
| C09 | C08 | C07 | H8 | 120.1° | 120.1° |
| C09 | C08 | C07 | C06 | 73.9° | 90.0° |
| C09 | C08 | C07 | C25 | 104.9° | 89.9° |
| C09 | C08 | H7 | H8 | 119.6° | 120.1° |
| O24 | C09 | C08 | C07 | 20.8° | 0.1° |
| O24 | C09 | C08 | H7 | 140.9° | 120.0° |
| O24 | C09 | C08 | H8 | 99.4° | 119.9° |
| C08 | C07 | C06 | C25 | 178.7° | 179.9° |
| C08 | C07 | C06 | C05 | 179.6° | 180.0° |
| C08 | C07 | C25 | C26 | 179.7° | 179.9° |
| C08 | C07 | C06 | H6 | 0.4° | 0.1° |
| C07 | C08 | H7 | H8 | 119.6° | 119.9° |
| C08 | C07 | C25 | H19 | 0.3° | 0.0° |
| C07 | C06 | C05 | H6 | 180.0° | 179.9° |
| C07 | C06 | C05 | C04 | 0.4° | 0.1° |
| C06 | C07 | C25 | C26 | 1.0° | 0.2° |
| C07 | C06 | C05 | H5 | 179.6° | 180.0° |
| C06 | C07 | C08 | H7 | 46.3° | 150.0° |
| C06 | C07 | C08 | H8 | 166.0° | 30.1° |
| C06 | C07 | C25 | H19 | 179.1° | 179.9° |
| C05 | C06 | C07 | C25 | 0.9° | 0.1° |
| C06 | C05 | C04 | H5 | 180.0° | 179.9° |
| C06 | C05 | C04 | C26 | 0.0° | 0.0° |
| C06 | C05 | C04 | C02 | 180.0° | 179.7° |
| C07 | C25 | C26 | H19 | 180.0° | 179.9° |
| C07 | C25 | C26 | C04 | 0.6° | 0.1° |
| C25 | C07 | C06 | H6 | 179.1° | 180.0° |
| C25 | C07 | C08 | H7 | 135.0° | 30.1° |
| C25 | C07 | C08 | H8 | 15.2° | 150.0° |
| C07 | C25 | C26 | H20 | 179.4° | 179.8° |
| C05 | C04 | C26 | C25 | 0.1° | 0.1° |
| C05 | C04 | C26 | C02 | 179.9° | 179.8° |
| C05 | C04 | C02 | C01 | 68.2° | 60.2° |
| C05 | C04 | C02 | C03 | 58.1° | 59.7° |
| C05 | C04 | C02 | H1 | 175.2° | 179.7° |
| C04 | C05 | C06 | H6 | 179.6° | 179.9° |
| C05 | C04 | C26 | H20 | 179.9° | 179.7° |
| C25 | C26 | C04 | H20 | 180.0° | 179.7° |
| C25 | C26 | C04 | C02 | 179.9° | 179.7° |
| C26 | C04 | C02 | C01 | 111.7° | 120.0° |
| C26 | C04 | C02 | C03 | 121.9° | 120.0° |
| C26 | C04 | C02 | H1 | 4.9° | 0.1° |
| C26 | C04 | C05 | H5 | 179.9° | 180.0° |
| C04 | C26 | C25 | H19 | 179.4° | 180.0° |
| C04 | C02 | C01 | F23 | 65.4° | 60.0° |
| C04 | C02 | C01 | F21 | 55.8° | 180.0° |
| C04 | C02 | C01 | C03 | 126.7° | 120.0° |
| C04 | C02 | C01 | H1 | 116.5° | 120.0° |
| C04 | C02 | C03 | H1 | 117.0° | 120.0° |
| C04 | C02 | C01 | F22 | 175.7° | 60.0° |
| C04 | C02 | C03 | H2 | 180.0° | 60.0° |
| C04 | C02 | C03 | H3 | 60.0° | 60.0° |
| C04 | C02 | C03 | H4 | 60.0° | 180.0° |
| C02 | C04 | C05 | H5 | 0.0° | 0.2° |
| C02 | C04 | C26 | H20 | 0.1° | 0.0° |
| F23 | C01 | F21 | C02 | 121.7° | 120.0° |
| F23 | C01 | F21 | F22 | 117.4° | 120.0° |
| F23 | C01 | C02 | F22 | 119.0° | 120.0° |
| F23 | C01 | C02 | C03 | 61.4° | 180.0° |
| F23 | C01 | C02 | H1 | 178.1° | 60.0° |
| F21 | C01 | C02 | F22 | 119.9° | 120.0° |
| F21 | C01 | C02 | C03 | 177.5° | 60.1° |
| F21 | C01 | C02 | H1 | 60.8° | 60.0° |
| C01 | C02 | C03 | H1 | 116.7° | 120.1° |
| C01 | C02 | C03 | H2 | 53.8° | 180.0° |
| C01 | C02 | C03 | H3 | 173.8° | 60.0° |
| C01 | C02 | C03 | H4 | 66.2° | 60.0° |
| C03 | C02 | C01 | F22 | 57.6° | 60.0° |
| C02 | C03 | H2 | H3 | 120.0° | 120.0° |
| C02 | C03 | H2 | H4 | 120.0° | 120.0° |
| C02 | C03 | H3 | H4 | 120.0° | 120.0° |
| F22 | C01 | C02 | H1 | 59.1° | 180.0° |
| H1 | C02 | C03 | H2 | 63.0° | 60.0° |
| H1 | C02 | C03 | H3 | 57.1° | 179.9° |
| H1 | C02 | C03 | H4 | 177.0° | 60.0° |
| H2 | C03 | H3 | H4 | 119.9° | 120.0° |
| H5 | C05 | C06 | H6 | 0.4° | 0.1° |
| H9 | C11 | C12 | H11 | 49.2° | 66.5° |
| H9 | C11 | C12 | H12 | 70.5° | 53.5° |
| H10 | C11 | C12 | H11 | 168.1° | 54.0° |
| H10 | C11 | C12 | H12 | 48.4° | 174.0° |
| H13 | C20 | C21 | H14 | 0.1° | 0.4° |
| H15 | C22 | C23 | H17 | 46.7° | 174.2° |
| H15 | C22 | C23 | H18 | 71.9° | 53.6° |
| H16 | C22 | C23 | H17 | 166.6° | 54.1° |
| H16 | C22 | C23 | H18 | 48.1° | 66.5° |
| H19 | C25 | C26 | H20 | 0.6° | 0.3° |
