Y89
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL11 | C17 | sing | 1.73Å | 1.76Å | |
| C17 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | N16 | sing | 1.32Å | 1.29Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.41Å | Aromatic |
| N16 | N15 | doub | 1.28Å | 1.33Å | Aromatic |
| C21 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| N15 | C14 | sing | 1.32Å | 1.30Å | Aromatic |
| C14 | N13 | sing | 1.39Å | 1.43Å | |
| N13 | C12 | sing | 1.47Å | 1.49Å | |
| N13 | C02 | sing | 1.47Å | 1.50Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C02 | C01 | sing | 1.53Å | 1.52Å | |
| C11 | N10 | sing | 1.47Å | 1.41Å | |
| C01 | N10 | sing | 1.47Å | 1.41Å | |
| N10 | C09 | sing | 1.35Å | 1.45Å | |
| C09 | C08 | sing | 1.51Å | 1.54Å | |
| C09 | O24 | doub | 1.21Å | 1.19Å | |
| C08 | C07 | sing | 1.51Å | 1.53Å | |
| C25 | C07 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C04 | doub | 1.38Å | 1.40Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
| C04 | C22 | sing | 1.51Å | 1.54Å | |
| C24 | C22 | sing | 1.53Å | 1.53Å | |
| C24 | C23 | sing | 1.53Å | 1.53Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C02 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | 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 | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C24 | H18 | sing | 1.09Å | 1.10Å | |
| C24 | H19 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.08Å | 1.08Å | |
| C26 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL11 | C17 | C20 | 120.5° | 120.0° |
| CL11 | C17 | N16 | 116.5° | 120.0° |
| C20 | C17 | N16 | 123.0° | 120.0° |
| C17 | C20 | C21 | 116.8° | 118.0° |
| C17 | C20 | H13 | 121.6° | 121.0° |
| C17 | N16 | N15 | 120.2° | 122.3° |
| C20 | C21 | C14 | 115.8° | 117.9° |
| C21 | C20 | H13 | 121.6° | 121.0° |
| C20 | C21 | H14 | 122.1° | 121.0° |
| N16 | N15 | C14 | 121.4° | 122.1° |
| C21 | C14 | N15 | 122.8° | 119.8° |
| C21 | C14 | N13 | 120.4° | 120.1° |
| C14 | C21 | H14 | 122.1° | 121.1° |
| N15 | C14 | N13 | 116.7° | 120.1° |
| C14 | N13 | C12 | 122.7° | 111.0° |
| C14 | N13 | C02 | 120.3° | 111.0° |
| C12 | N13 | C02 | 114.9° | 111.3° |
| N13 | C12 | C11 | 108.6° | 109.3° |
| N13 | C12 | H11 | 109.7° | 109.5° |
| N13 | C12 | H12 | 109.7° | 109.5° |
| N13 | C02 | C01 | 112.4° | 109.3° |
| N13 | C02 | H3 | 108.8° | 109.5° |
| N13 | C02 | H4 | 108.8° | 109.5° |
| C12 | C11 | N10 | 112.1° | 108.6° |
| C12 | C11 | H9 | 108.8° | 109.7° |
| C12 | C11 | H10 | 108.8° | 109.8° |
| C11 | C12 | H11 | 109.7° | 109.5° |
| C11 | C12 | H12 | 109.7° | 109.5° |
| C02 | C01 | N10 | 112.4° | 108.6° |
| C02 | C01 | H1 | 108.7° | 109.7° |
| C02 | C01 | H2 | 108.7° | 109.8° |
| C01 | C02 | H3 | 108.7° | 109.5° |
| C01 | C02 | H4 | 108.7° | 109.5° |
| C11 | N10 | C01 | 118.5° | 118.2° |
| C11 | N10 | C09 | 120.1° | 120.9° |
| N10 | C11 | H9 | 108.8° | 109.6° |
| N10 | C11 | H10 | 108.8° | 109.7° |
| C01 | N10 | C09 | 121.4° | 120.9° |
| N10 | C01 | H1 | 108.7° | 109.6° |
| N10 | C01 | H2 | 108.7° | 109.6° |
| N10 | C09 | C08 | 116.6° | 120.1° |
| N10 | C09 | O24 | 119.2° | 120.0° |
| C08 | C09 | O24 | 124.1° | 120.0° |
| C09 | C08 | C07 | 108.4° | 109.5° |
| C09 | C08 | H7 | 109.7° | 109.4° |
| C09 | C08 | H8 | 109.8° | 109.5° |
| C08 | C07 | C25 | 120.1° | 120.0° |
| C08 | C07 | C06 | 118.8° | 120.0° |
| C07 | C08 | H7 | 109.8° | 109.5° |
| C07 | C08 | H8 | 109.7° | 109.5° |
| C07 | C25 | C26 | 119.5° | 120.0° |
| C25 | C07 | C06 | 121.0° | 120.0° |
| C07 | C25 | H20 | 120.3° | 120.0° |
| C25 | C26 | C04 | 119.6° | 120.0° |
| C26 | C25 | H20 | 120.2° | 120.0° |
| C25 | C26 | H21 | 120.2° | 119.9° |
| C07 | C06 | C05 | 119.4° | 120.0° |
| C07 | C06 | H6 | 120.3° | 120.0° |
| C26 | C04 | C05 | 120.6° | 120.0° |
| C26 | C04 | C22 | 120.0° | 120.0° |
| C04 | C26 | H21 | 120.2° | 120.1° |
| C06 | C05 | C04 | 120.0° | 120.0° |
| C06 | C05 | H5 | 120.0° | 120.0° |
| C05 | C06 | H6 | 120.3° | 120.0° |
| C05 | C04 | C22 | 119.4° | 120.0° |
| C04 | C05 | H5 | 120.0° | 120.0° |
| C04 | C22 | C24 | 120.6° | 117.5° |
| C04 | C22 | C23 | 119.6° | 117.5° |
| C04 | C22 | H15 | 115.1° | 115.6° |
| C22 | C24 | C23 | 60.2° | 60.0° |
| C24 | C22 | C23 | 59.9° | 60.0° |
| C24 | C22 | H15 | 115.3° | 117.6° |
| C22 | C24 | H18 | 120.0° | 117.6° |
| C22 | C24 | H19 | 120.0° | 117.5° |
| C24 | C23 | C22 | 59.9° | 60.0° |
| C24 | C23 | H16 | 120.0° | 117.5° |
| C24 | C23 | H17 | 120.0° | 117.5° |
| C23 | C24 | H18 | 120.0° | 117.5° |
| C23 | C24 | H19 | 120.0° | 117.5° |
| C23 | C22 | H15 | 115.3° | 117.5° |
| C22 | C23 | H16 | 120.0° | 117.5° |
| C22 | C23 | H17 | 120.0° | 117.5° |
| H1 | C01 | H2 | 109.5° | 109.6° |
| H3 | C02 | H4 | 109.5° | 109.5° |
| H7 | C08 | H8 | 109.4° | 109.4° |
| H9 | C11 | H10 | 109.5° | 109.6° |
| H11 | C12 | H12 | 109.5° | 109.5° |
| H16 | C23 | H17 | 109.4° | 115.6° |
| H18 | C24 | H19 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL11 | C17 | C20 | N16 | 179.6° | 179.8° |
| CL11 | C17 | C20 | C21 | 179.1° | 180.0° |
| CL11 | C17 | N16 | N15 | 179.7° | 180.0° |
| CL11 | C17 | C20 | H13 | 0.9° | 0.3° |
| C17 | C20 | C21 | H13 | 180.0° | 179.8° |
| C20 | C17 | N16 | N15 | 0.1° | 0.2° |
| C17 | C20 | C21 | C14 | 1.1° | 0.1° |
| C17 | C20 | C21 | H14 | 178.9° | 180.0° |
| N16 | C17 | C20 | C21 | 0.5° | 0.2° |
| C17 | N16 | N15 | C14 | 0.0° | 0.0° |
| N16 | C17 | C20 | H13 | 179.5° | 180.0° |
| C20 | C21 | C14 | H14 | 180.0° | 180.0° |
| C20 | C21 | C14 | N15 | 1.3° | 0.3° |
| C20 | C21 | C14 | N13 | 179.7° | 180.0° |
| N16 | N15 | C14 | C21 | 0.8° | 0.3° |
| N16 | N15 | C14 | N13 | 179.2° | 180.0° |
| C21 | C14 | N15 | N13 | 178.4° | 179.7° |
| C21 | C14 | N13 | C12 | 26.4° | 180.0° |
| C21 | C14 | N13 | C02 | 171.0° | 55.7° |
| C14 | C21 | C20 | H13 | 178.9° | 179.7° |
| N15 | C14 | N13 | C12 | 155.1° | 0.3° |
| N15 | C14 | N13 | C02 | 7.5° | 124.6° |
| N15 | C14 | C21 | H14 | 178.7° | 179.7° |
| C14 | N13 | C12 | C02 | 163.5° | 124.1° |
| C14 | N13 | C12 | C11 | 144.5° | 172.8° |
| C14 | N13 | C02 | C01 | 148.4° | 172.8° |
| C14 | N13 | C02 | H3 | 91.1° | 52.8° |
| C14 | N13 | C02 | H4 | 28.0° | 67.3° |
| C14 | N13 | C12 | H11 | 24.7° | 67.3° |
| C14 | N13 | C12 | H12 | 95.6° | 52.8° |
| N13 | C14 | C21 | H14 | 0.3° | 0.0° |
| N13 | C12 | C11 | H11 | 119.9° | 119.9° |
| N13 | C12 | C11 | H12 | 119.8° | 120.0° |
| C12 | N13 | C02 | C01 | 47.7° | 63.1° |
| N13 | C12 | C11 | N10 | 52.9° | 53.8° |
| C12 | N13 | C02 | H3 | 72.8° | 176.9° |
| C12 | N13 | C02 | H4 | 168.1° | 56.8° |
| N13 | C12 | C11 | H9 | 67.4° | 65.9° |
| N13 | C12 | C11 | H10 | 173.4° | 173.7° |
| N13 | C12 | H11 | H12 | 120.4° | 120.1° |
| C02 | N13 | C12 | C11 | 52.0° | 63.1° |
| N13 | C02 | C01 | H3 | 120.4° | 120.0° |
| N13 | C02 | C01 | H4 | 120.4° | 120.0° |
| N13 | C02 | C01 | N10 | 42.3° | 53.8° |
| N13 | C02 | C01 | H1 | 162.7° | 173.6° |
| N13 | C02 | C01 | H2 | 78.1° | 66.0° |
| N13 | C02 | H3 | H4 | 118.7° | 120.1° |
| C02 | N13 | C12 | H11 | 171.9° | 56.9° |
| C02 | N13 | C12 | H12 | 67.9° | 176.9° |
| C12 | C11 | N10 | H9 | 120.4° | 119.8° |
| C12 | C11 | N10 | H10 | 120.4° | 119.9° |
| C12 | C11 | N10 | C01 | 53.9° | 51.1° |
| C12 | C11 | N10 | C09 | 125.3° | 128.8° |
| C12 | C11 | H9 | H10 | 118.8° | 120.6° |
| C11 | C12 | H11 | H12 | 120.4° | 120.1° |
| C02 | C01 | N10 | C11 | 47.7° | 51.1° |
| C02 | C01 | N10 | H1 | 120.4° | 119.8° |
| C02 | C01 | N10 | H2 | 120.4° | 119.9° |
| C02 | C01 | N10 | C09 | 131.5° | 128.8° |
| C02 | C01 | H1 | H2 | 118.7° | 120.6° |
| C01 | C02 | H3 | H4 | 118.7° | 120.0° |
| C11 | N10 | C01 | C09 | 179.2° | 179.9° |
| C11 | N10 | C09 | C08 | 1.1° | 0.0° |
| C11 | N10 | C09 | O24 | 179.7° | 180.0° |
| C11 | N10 | C01 | H1 | 168.1° | 170.9° |
| C11 | N10 | C01 | H2 | 72.8° | 68.8° |
| N10 | C11 | H9 | H10 | 118.8° | 120.4° |
| N10 | C11 | C12 | H11 | 172.8° | 66.1° |
| N10 | C11 | C12 | H12 | 66.9° | 173.8° |
| C01 | N10 | C09 | C08 | 179.7° | 180.0° |
| C01 | N10 | C09 | O24 | 1.1° | 0.1° |
| N10 | C01 | H1 | H2 | 118.6° | 120.4° |
| N10 | C01 | C02 | H3 | 78.2° | 173.8° |
| N10 | C01 | C02 | H4 | 162.7° | 66.2° |
| C01 | N10 | C11 | H9 | 66.5° | 68.6° |
| C01 | N10 | C11 | H10 | 174.3° | 171.1° |
| N10 | C09 | C08 | O24 | 178.5° | 180.0° |
| N10 | C09 | C08 | C07 | 160.0° | 180.0° |
| C09 | N10 | C01 | H1 | 11.1° | 9.1° |
| C09 | N10 | C01 | H2 | 108.0° | 111.3° |
| N10 | C09 | C08 | H7 | 40.1° | 60.0° |
| N10 | C09 | C08 | H8 | 80.2° | 59.9° |
| C09 | N10 | C11 | H9 | 114.3° | 111.4° |
| C09 | N10 | C11 | H10 | 4.9° | 8.9° |
| C09 | C08 | C07 | H7 | 119.8° | 120.0° |
| C09 | C08 | C07 | H8 | 119.8° | 120.0° |
| C09 | C08 | C07 | C25 | 73.7° | 90.0° |
| C09 | C08 | C07 | C06 | 104.8° | 90.0° |
| C09 | C08 | H7 | H8 | 120.5° | 119.9° |
| O24 | C09 | C08 | C07 | 18.5° | 0.0° |
| O24 | C09 | C08 | H7 | 138.4° | 120.1° |
| O24 | C09 | C08 | H8 | 101.3° | 120.0° |
| C08 | C07 | C25 | C06 | 178.5° | 180.0° |
| C08 | C07 | C25 | C26 | 179.7° | 179.7° |
| C08 | C07 | C06 | C05 | 179.6° | 180.0° |
| C08 | C07 | C06 | H6 | 0.4° | 0.1° |
| C07 | C08 | H7 | H8 | 120.5° | 120.0° |
| C08 | C07 | C25 | H20 | 0.3° | 0.1° |
| C07 | C25 | C26 | H20 | 180.0° | 179.6° |
| C07 | C25 | C26 | C04 | 0.7° | 0.6° |
| C25 | C07 | C06 | C05 | 1.1° | 0.0° |
| C25 | C07 | C06 | H6 | 178.9° | 180.0° |
| C25 | C07 | C08 | H7 | 46.1° | 30.0° |
| C25 | C07 | C08 | H8 | 166.4° | 150.0° |
| C07 | C25 | C26 | H21 | 179.3° | 180.0° |
| C26 | C25 | C07 | C06 | 1.2° | 0.3° |
| C25 | C26 | C04 | H21 | 180.0° | 179.4° |
| C25 | C26 | C04 | C05 | 0.1° | 0.6° |
| C25 | C26 | C04 | C22 | 179.8° | 179.7° |
| C07 | C06 | C05 | H6 | 180.0° | 179.9° |
| C07 | C06 | C05 | C04 | 0.5° | 0.0° |
| C07 | C06 | C05 | H5 | 179.5° | 179.9° |
| C06 | C07 | C08 | H7 | 135.4° | 150.0° |
| C06 | C07 | C08 | H8 | 15.0° | 30.0° |
| C06 | C07 | C25 | H20 | 178.8° | 180.0° |
| C26 | C04 | C05 | C06 | 0.0° | 0.2° |
| C26 | C04 | C05 | C22 | 179.9° | 179.7° |
| C26 | C04 | C22 | C24 | 32.0° | 8.9° |
| C26 | C04 | C22 | C23 | 38.5° | 59.7° |
| C26 | C04 | C05 | H5 | 180.0° | 179.6° |
| C26 | C04 | C22 | H15 | 177.7° | 154.6° |
| C04 | C26 | C25 | H20 | 179.3° | 179.8° |
| C06 | C05 | C04 | H5 | 180.0° | 179.9° |
| C06 | C05 | C04 | C22 | 179.9° | 180.0° |
| C05 | C04 | C22 | C24 | 148.1° | 171.4° |
| C05 | C04 | C22 | C23 | 141.4° | 120.0° |
| C04 | C05 | C06 | H6 | 179.5° | 179.9° |
| C05 | C04 | C22 | H15 | 2.4° | 25.6° |
| C05 | C04 | C26 | H21 | 179.9° | 179.9° |
| C04 | C22 | C24 | C23 | 108.6° | 107.4° |
| C04 | C22 | C24 | H15 | 145.6° | 145.1° |
| C04 | C22 | C23 | H15 | 143.8° | 145.0° |
| C22 | C04 | C05 | H5 | 0.1° | 0.1° |
| C04 | C22 | C23 | H16 | 0.9° | 145.0° |
| C04 | C22 | C23 | H17 | 140.2° | 0.0° |
| C04 | C22 | C24 | H18 | 0.9° | 0.0° |
| C04 | C22 | C24 | H19 | 141.8° | 145.0° |
| C22 | C04 | C26 | H21 | 0.2° | 0.3° |
| C22 | C24 | C23 | H18 | 109.5° | 107.6° |
| C22 | C24 | C23 | H19 | 109.5° | 107.5° |
| C24 | C22 | C23 | H15 | 105.8° | 107.5° |
| C22 | C24 | C23 | H16 | 109.5° | 107.4° |
| C22 | C24 | C23 | H17 | 109.5° | 107.5° |
| C22 | C24 | H18 | H19 | 144.6° | 145.7° |
| C24 | C23 | H16 | H17 | 144.8° | 145.7° |
| C23 | C24 | H18 | H19 | 144.6° | 145.6° |
| C22 | C23 | H16 | H17 | 144.8° | 145.7° |
| H1 | C01 | C02 | H3 | 42.3° | 66.4° |
| H1 | C01 | C02 | H4 | 76.9° | 53.6° |
| H2 | C01 | C02 | H3 | 161.4° | 54.0° |
| H2 | C01 | C02 | H4 | 42.3° | 174.0° |
| H5 | C05 | C06 | H6 | 0.5° | 0.1° |
| H9 | C11 | C12 | H11 | 52.4° | 174.1° |
| H9 | C11 | C12 | H12 | 172.7° | 54.1° |
| H10 | C11 | C12 | H11 | 66.8° | 53.7° |
| H10 | C11 | C12 | H12 | 53.5° | 66.3° |
| H13 | C20 | C21 | H14 | 1.1° | 0.3° |
| H15 | C22 | C23 | H16 | 144.7° | 0.0° |
| H15 | C22 | C23 | H17 | 3.6° | 145.0° |
| H15 | C22 | C24 | H18 | 144.7° | 145.0° |
| H15 | C22 | C24 | H19 | 3.7° | 0.0° |
| H16 | C23 | C24 | H18 | 0.1° | 145.0° |
| H16 | C23 | C24 | H19 | 141.0° | 0.1° |
| H17 | C23 | C24 | H18 | 141.0° | 0.1° |
| H17 | C23 | C24 | H19 | 0.0° | 145.0° |
| H20 | C25 | C26 | H21 | 0.7° | 0.4° |
