YO8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C2 | sing | 1.74Å | 1.62Å | |
| C2 | C3 | doub | 1.40Å | 1.34Å | Aromatic |
| C2 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.43Å | 1.44Å | |
| C3 | C6 | sing | 1.40Å | 1.34Å | Aromatic |
| C4 | N5 | trip | 1.14Å | 1.20Å | |
| C6 | C7 | doub | 1.38Å | 1.35Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.46Å | |
| C7 | C12 | sing | 1.39Å | 1.37Å | Aromatic |
| C8 | C9 | sing | 1.53Å | 1.59Å | |
| C8 | C10 | sing | 1.53Å | 1.53Å | |
| C8 | C11 | sing | 1.53Å | 1.59Å | |
| C12 | C13 | doub | 1.39Å | 1.33Å | Aromatic |
| C12 | O14 | sing | 1.36Å | 1.34Å | |
| O14 | C15 | sing | 1.43Å | 1.46Å | |
| C15 | C16 | sing | 1.51Å | 1.46Å | |
| C16 | N17 | doub | 1.31Å | 1.38Å | Aromatic |
| C16 | N29 | sing | 1.34Å | 1.38Å | Aromatic |
| N17 | C18 | sing | 1.33Å | 1.40Å | Aromatic |
| C18 | C19 | doub | 1.37Å | 1.37Å | Aromatic |
| C19 | C20 | sing | 1.47Å | 1.48Å | |
| C19 | N29 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | N21 | sing | 1.35Å | 1.32Å | |
| C20 | O28 | doub | 1.22Å | 1.21Å | |
| N21 | C22 | sing | 1.46Å | 1.43Å | |
| C22 | C23 | sing | 1.53Å | 1.57Å | |
| C22 | C25 | sing | 1.53Å | 1.57Å | |
| C23 | S24 | sing | 1.81Å | 1.70Å | |
| S24 | C25 | sing | 1.81Å | 1.72Å | |
| S24 | O26 | doub | 1.42Å | 1.44Å | |
| S24 | O27 | doub | 1.42Å | 1.41Å | |
| N29 | C30 | sing | 1.46Å | 1.40Å | |
| C10 | H36 | sing | 1.09Å | 1.10Å | |
| C10 | H37 | sing | 1.09Å | 1.10Å | |
| C10 | H35 | sing | 1.09Å | 1.10Å | |
| C11 | H40 | sing | 1.09Å | 1.10Å | |
| C11 | H38 | sing | 1.09Å | 1.10Å | |
| C11 | H39 | sing | 1.09Å | 1.10Å | |
| C13 | H41 | sing | 1.08Å | 1.08Å | |
| C15 | H43 | sing | 1.09Å | 1.10Å | |
| C15 | H42 | sing | 1.09Å | 1.10Å | |
| C18 | H44 | sing | 1.08Å | 1.08Å | |
| C22 | H46 | sing | 1.09Å | 1.10Å | |
| C23 | H47 | sing | 1.09Å | 1.10Å | |
| C23 | H48 | sing | 1.09Å | 1.10Å | |
| C25 | H50 | sing | 1.09Å | 1.10Å | |
| C25 | H49 | sing | 1.09Å | 1.10Å | |
| C6 | H31 | sing | 1.08Å | 1.08Å | |
| C9 | H33 | sing | 1.09Å | 1.10Å | |
| C9 | H34 | sing | 1.09Å | 1.10Å | |
| C9 | H32 | sing | 1.09Å | 1.10Å | |
| N21 | H45 | sing | 0.97Å | 1.00Å | |
| C30 | H51 | sing | 1.09Å | 1.10Å | |
| C30 | H53 | sing | 1.09Å | 1.10Å | |
| C30 | H52 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C2 | C3 | 121.1° | 120.1° |
| CL1 | C2 | C13 | 113.6° | 120.1° |
| C3 | C2 | C13 | 125.2° | 119.8° |
| C2 | C3 | C4 | 125.4° | 120.1° |
| C2 | C3 | C6 | 115.8° | 119.8° |
| C2 | C13 | C12 | 116.0° | 120.1° |
| C2 | C13 | H41 | 122.0° | 119.9° |
| C4 | C3 | C6 | 118.7° | 120.1° |
| C3 | C4 | N5 | 178.6° | 179.9° |
| C3 | C6 | C7 | 123.0° | 120.0° |
| C3 | C6 | H31 | 118.5° | 120.0° |
| C6 | C7 | C8 | 121.1° | 120.0° |
| C6 | C7 | C12 | 118.4° | 120.1° |
| C7 | C6 | H31 | 118.5° | 120.0° |
| C8 | C7 | C12 | 120.4° | 120.0° |
| C7 | C8 | C9 | 113.0° | 109.4° |
| C7 | C8 | C10 | 110.7° | 109.5° |
| C7 | C8 | C11 | 109.9° | 109.5° |
| C7 | C12 | C13 | 121.6° | 120.2° |
| C7 | C12 | O14 | 115.9° | 119.8° |
| C9 | C8 | C10 | 103.7° | 109.5° |
| C9 | C8 | C11 | 112.7° | 109.5° |
| C8 | C9 | H33 | 109.5° | 109.5° |
| C8 | C9 | H34 | 109.5° | 109.5° |
| C8 | C9 | H32 | 109.4° | 109.5° |
| C10 | C8 | C11 | 106.5° | 109.5° |
| C8 | C10 | H36 | 109.5° | 109.5° |
| C8 | C10 | H37 | 109.4° | 109.5° |
| C8 | C10 | H35 | 109.4° | 109.5° |
| C8 | C11 | H40 | 109.5° | 109.5° |
| C8 | C11 | H38 | 109.5° | 109.5° |
| C8 | C11 | H39 | 109.4° | 109.5° |
| C13 | C12 | O14 | 122.5° | 119.9° |
| C12 | C13 | H41 | 122.0° | 120.0° |
| C12 | O14 | C15 | 116.5° | 117.0° |
| O14 | C15 | C16 | 110.6° | 109.5° |
| O14 | C15 | H43 | 109.2° | 109.5° |
| O14 | C15 | H42 | 109.2° | 109.5° |
| C15 | C16 | N17 | 122.6° | 125.4° |
| C15 | C16 | N29 | 125.2° | 125.4° |
| C16 | C15 | H43 | 109.2° | 109.5° |
| C16 | C15 | H42 | 109.2° | 109.4° |
| N17 | C16 | N29 | 112.3° | 109.2° |
| C16 | N17 | C18 | 102.7° | 109.7° |
| C16 | N29 | C19 | 106.5° | 107.0° |
| C16 | N29 | C30 | 125.9° | 126.5° |
| N17 | C18 | C19 | 111.6° | 107.8° |
| N17 | C18 | H44 | 124.2° | 126.1° |
| C18 | C19 | C20 | 130.9° | 126.8° |
| C18 | C19 | N29 | 106.9° | 106.3° |
| C19 | C18 | H44 | 124.2° | 126.1° |
| C20 | C19 | N29 | 122.1° | 126.8° |
| C19 | C20 | N21 | 118.0° | 120.0° |
| C19 | C20 | O28 | 125.8° | 120.0° |
| C19 | N29 | C30 | 127.2° | 126.4° |
| N21 | C20 | O28 | 116.0° | 120.0° |
| C20 | N21 | C22 | 119.6° | 120.0° |
| C20 | N21 | H45 | 120.2° | 119.9° |
| N21 | C22 | C23 | 109.8° | 113.1° |
| N21 | C22 | C25 | 111.5° | 113.1° |
| N21 | C22 | H46 | 114.6° | 112.5° |
| C22 | N21 | H45 | 120.2° | 120.1° |
| C23 | C22 | C25 | 94.9° | 89.9° |
| C22 | C23 | S24 | 89.9° | 89.9° |
| C23 | C22 | H46 | 112.2° | 113.2° |
| C22 | C23 | H47 | 114.1° | 113.1° |
| C22 | C23 | H48 | 114.1° | 113.2° |
| C22 | C25 | S24 | 89.3° | 89.9° |
| C25 | C22 | H46 | 112.2° | 113.1° |
| C22 | C25 | H50 | 114.3° | 113.2° |
| C22 | C25 | H49 | 114.3° | 113.2° |
| C23 | S24 | C25 | 85.3° | 73.1° |
| C23 | S24 | O26 | 102.8° | 112.8° |
| C23 | S24 | O27 | 111.7° | 112.7° |
| S24 | C23 | H47 | 114.2° | 113.1° |
| S24 | C23 | H48 | 114.1° | 113.2° |
| C25 | S24 | O26 | 111.8° | 112.8° |
| C25 | S24 | O27 | 114.5° | 112.8° |
| S24 | C25 | H50 | 114.3° | 113.2° |
| S24 | C25 | H49 | 114.3° | 113.2° |
| O26 | S24 | O27 | 123.3° | 122.4° |
| N29 | C30 | H51 | 109.5° | 109.5° |
| N29 | C30 | H53 | 109.5° | 109.5° |
| N29 | C30 | H52 | 109.5° | 109.5° |
| H36 | C10 | H37 | 109.5° | 109.4° |
| H36 | C10 | H35 | 109.5° | 109.4° |
| H37 | C10 | H35 | 109.5° | 109.4° |
| H40 | C11 | H38 | 109.4° | 109.5° |
| H40 | C11 | H39 | 109.5° | 109.5° |
| H38 | C11 | H39 | 109.5° | 109.5° |
| H43 | C15 | H42 | 109.5° | 109.5° |
| H47 | C23 | H48 | 109.5° | 112.5° |
| H50 | C25 | H49 | 109.5° | 112.5° |
| H33 | C9 | H34 | 109.4° | 109.5° |
| H33 | C9 | H32 | 109.5° | 109.5° |
| H34 | C9 | H32 | 109.5° | 109.5° |
| H51 | C30 | H53 | 109.4° | 109.4° |
| H51 | C30 | H52 | 109.5° | 109.5° |
| H53 | C30 | H52 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C2 | C3 | C13 | 176.1° | 180.0° |
| CL1 | C2 | C3 | C4 | 0.4° | 0.0° |
| CL1 | C2 | C3 | C6 | 175.1° | 180.0° |
| CL1 | C2 | C13 | C12 | 175.1° | 179.7° |
| CL1 | C2 | C13 | H41 | 4.9° | 0.1° |
| C2 | C3 | C4 | C6 | 175.3° | 179.9° |
| C2 | C3 | C4 | N5 | 7.4° | 79.6° |
| C2 | C3 | C6 | C7 | 0.1° | 0.0° |
| C3 | C2 | C13 | C12 | 1.3° | 0.3° |
| C3 | C2 | C13 | H41 | 178.7° | 180.0° |
| C2 | C3 | C6 | H31 | 179.8° | 180.0° |
| C13 | C2 | C3 | C4 | 176.5° | 180.0° |
| C13 | C2 | C3 | C6 | 1.0° | 0.1° |
| C2 | C13 | C12 | C7 | 0.3° | 0.5° |
| C2 | C13 | C12 | H41 | 180.0° | 179.6° |
| C2 | C13 | C12 | O14 | 179.2° | 180.0° |
| C4 | C3 | C6 | C7 | 175.6° | 179.9° |
| C4 | C3 | C6 | H31 | 4.4° | 0.1° |
| C6 | C3 | C4 | N5 | 177.3° | 100.5° |
| C3 | C6 | C7 | H31 | 180.0° | 180.0° |
| C3 | C6 | C7 | C8 | 178.0° | 180.0° |
| C3 | C6 | C7 | C12 | 1.0° | 0.2° |
| C6 | C7 | C8 | C12 | 178.9° | 179.8° |
| C6 | C7 | C8 | C9 | 122.4° | 0.0° |
| C6 | C7 | C8 | C10 | 6.6° | 120.0° |
| C6 | C7 | C8 | C11 | 110.7° | 120.0° |
| C6 | C7 | C12 | C13 | 0.7° | 0.5° |
| C6 | C7 | C12 | O14 | 178.2° | 180.0° |
| C7 | C8 | C9 | C10 | 119.9° | 120.0° |
| C7 | C8 | C9 | C11 | 125.3° | 120.0° |
| C7 | C8 | C10 | C11 | 119.4° | 120.0° |
| C8 | C7 | C12 | C13 | 178.2° | 179.7° |
| C8 | C7 | C12 | O14 | 2.8° | 0.3° |
| C7 | C8 | C10 | H36 | 180.0° | 60.0° |
| C7 | C8 | C10 | H37 | 60.0° | 180.0° |
| C7 | C8 | C10 | H35 | 60.0° | 60.0° |
| C7 | C8 | C11 | H40 | 180.0° | 60.0° |
| C7 | C8 | C11 | H38 | 60.0° | 180.0° |
| C7 | C8 | C11 | H39 | 60.0° | 60.0° |
| C8 | C7 | C6 | H31 | 2.0° | 0.0° |
| C7 | C8 | C9 | H33 | 180.0° | 60.0° |
| C7 | C8 | C9 | H34 | 60.0° | 180.0° |
| C7 | C8 | C9 | H32 | 60.0° | 60.0° |
| C12 | C7 | C8 | C9 | 58.7° | 179.7° |
| C12 | C7 | C8 | C10 | 174.5° | 59.8° |
| C12 | C7 | C8 | C11 | 68.2° | 60.3° |
| C7 | C12 | C13 | O14 | 178.8° | 179.5° |
| C7 | C12 | O14 | C15 | 175.7° | 180.0° |
| C7 | C12 | C13 | H41 | 179.6° | 179.8° |
| C12 | C7 | C6 | H31 | 179.0° | 179.8° |
| C9 | C8 | C10 | C11 | 119.2° | 120.0° |
| C9 | C8 | C10 | H36 | 58.6° | 180.0° |
| C9 | C8 | C10 | H37 | 61.4° | 60.0° |
| C9 | C8 | C10 | H35 | 178.6° | 60.0° |
| C9 | C8 | C11 | H40 | 53.1° | 60.0° |
| C9 | C8 | C11 | H38 | 173.0° | 60.0° |
| C9 | C8 | C11 | H39 | 67.0° | 180.0° |
| C8 | C9 | H33 | H34 | 120.0° | 120.0° |
| C8 | C9 | H33 | H32 | 120.0° | 120.0° |
| C8 | C9 | H34 | H32 | 120.0° | 120.0° |
| C8 | C10 | H36 | H37 | 120.0° | 120.0° |
| C8 | C10 | H36 | H35 | 120.0° | 120.1° |
| C8 | C10 | H37 | H35 | 120.0° | 120.0° |
| C10 | C8 | C11 | H40 | 60.1° | 180.0° |
| C10 | C8 | C11 | H38 | 59.9° | 60.0° |
| C10 | C8 | C11 | H39 | 179.9° | 60.0° |
| C10 | C8 | C9 | H33 | 60.1° | 60.0° |
| C10 | C8 | C9 | H34 | 179.9° | 60.0° |
| C10 | C8 | C9 | H32 | 59.9° | 180.0° |
| C11 | C8 | C10 | H36 | 60.6° | 60.0° |
| C11 | C8 | C10 | H37 | 179.4° | 60.0° |
| C11 | C8 | C10 | H35 | 59.4° | 180.0° |
| C8 | C11 | H40 | H38 | 120.0° | 120.0° |
| C8 | C11 | H40 | H39 | 120.0° | 120.0° |
| C8 | C11 | H38 | H39 | 120.0° | 120.0° |
| C11 | C8 | C9 | H33 | 54.7° | 180.0° |
| C11 | C8 | C9 | H34 | 65.3° | 60.0° |
| C11 | C8 | C9 | H32 | 174.7° | 60.0° |
| C13 | C12 | O14 | C15 | 3.2° | 0.6° |
| C12 | O14 | C15 | C16 | 172.8° | 180.0° |
| O14 | C12 | C13 | H41 | 0.8° | 0.4° |
| C12 | O14 | C15 | H43 | 67.0° | 60.0° |
| C12 | O14 | C15 | H42 | 52.7° | 60.1° |
| O14 | C15 | C16 | H43 | 120.2° | 120.0° |
| O14 | C15 | C16 | H42 | 120.2° | 120.0° |
| O14 | C15 | C16 | N17 | 111.3° | 90.0° |
| O14 | C15 | C16 | N29 | 67.8° | 90.3° |
| O14 | C15 | H43 | H42 | 119.5° | 120.0° |
| C15 | C16 | N17 | N29 | 179.3° | 179.7° |
| C15 | C16 | N17 | C18 | 179.4° | 180.0° |
| C15 | C16 | N29 | C19 | 179.0° | 180.0° |
| C15 | C16 | N29 | C30 | 7.6° | 0.0° |
| C16 | C15 | H43 | H42 | 119.5° | 120.0° |
| C16 | N17 | C18 | C19 | 0.4° | 0.1° |
| N17 | C16 | N29 | C19 | 0.2° | 0.2° |
| N17 | C16 | N29 | C30 | 173.1° | 179.7° |
| N17 | C16 | C15 | H43 | 8.8° | 30.0° |
| N17 | C16 | C15 | H42 | 128.5° | 150.0° |
| C16 | N17 | C18 | H44 | 179.6° | 179.9° |
| N29 | C16 | N17 | C18 | 0.1° | 0.2° |
| C16 | N29 | C19 | C18 | 0.5° | 0.2° |
| C16 | N29 | C19 | C20 | 178.5° | 179.9° |
| C16 | N29 | C19 | C30 | 173.2° | 180.0° |
| N29 | C16 | C15 | H43 | 172.0° | 149.7° |
| N29 | C16 | C15 | H42 | 52.3° | 29.7° |
| C16 | N29 | C30 | H51 | 180.0° | 95.2° |
| C16 | N29 | C30 | H53 | 60.0° | 144.7° |
| C16 | N29 | C30 | H52 | 60.0° | 24.8° |
| N17 | C18 | C19 | H44 | 180.0° | 180.0° |
| N17 | C18 | C19 | C20 | 178.3° | 180.0° |
| N17 | C18 | C19 | N29 | 0.5° | 0.0° |
| C18 | C19 | C20 | N29 | 177.5° | 179.9° |
| C18 | C19 | C20 | N21 | 5.0° | 5.1° |
| C18 | C19 | C20 | O28 | 171.5° | 175.0° |
| C18 | C19 | N29 | C30 | 172.8° | 179.8° |
| C19 | C20 | N21 | O28 | 176.8° | 179.9° |
| C19 | C20 | N21 | C22 | 174.7° | 174.9° |
| C20 | C19 | N29 | C30 | 5.2° | 0.1° |
| C20 | C19 | C18 | H44 | 1.7° | 0.0° |
| C19 | C20 | N21 | H45 | 5.3° | 5.2° |
| N29 | C19 | C20 | N21 | 172.5° | 175.0° |
| N29 | C19 | C20 | O28 | 11.0° | 4.9° |
| N29 | C19 | C18 | H44 | 179.4° | 179.9° |
| C19 | N29 | C30 | H51 | 8.0° | 84.8° |
| C19 | N29 | C30 | H53 | 112.0° | 35.2° |
| C19 | N29 | C30 | H52 | 128.0° | 155.2° |
| C20 | N21 | C22 | H45 | 180.0° | 180.0° |
| C20 | N21 | C22 | C23 | 71.6° | 155.1° |
| C20 | N21 | C22 | C25 | 175.4° | 104.6° |
| C20 | N21 | C22 | H46 | 55.7° | 25.2° |
| O28 | C20 | N21 | C22 | 8.5° | 5.1° |
| O28 | C20 | N21 | H45 | 171.5° | 174.9° |
| N21 | C22 | C23 | C25 | 115.0° | 115.2° |
| N21 | C22 | C23 | H46 | 128.6° | 129.5° |
| N21 | C22 | C25 | H46 | 130.1° | 129.5° |
| N21 | C22 | C23 | S24 | 108.4° | 148.1° |
| N21 | C22 | C25 | S24 | 106.9° | 148.1° |
| N21 | C22 | C23 | H47 | 135.1° | 96.6° |
| N21 | C22 | C23 | H48 | 8.2° | 32.8° |
| N21 | C22 | C25 | H50 | 9.5° | 32.9° |
| N21 | C22 | C25 | H49 | 136.6° | 96.6° |
| C23 | C22 | C25 | H46 | 116.3° | 115.3° |
| C22 | C23 | S24 | H47 | 116.5° | 115.2° |
| C22 | C23 | S24 | H48 | 116.5° | 115.3° |
| C23 | C22 | C25 | S24 | 6.6° | 32.9° |
| C22 | C23 | S24 | O26 | 117.3° | 79.5° |
| C22 | C23 | S24 | O27 | 108.5° | 136.7° |
| C22 | C23 | H47 | H48 | 129.3° | 129.8° |
| C23 | C22 | C25 | H50 | 123.0° | 82.4° |
| C23 | C22 | C25 | H49 | 109.9° | 148.2° |
| C23 | C22 | N21 | H45 | 108.4° | 25.0° |
| C22 | C25 | S24 | H50 | 116.4° | 115.3° |
| C22 | C25 | S24 | H49 | 116.4° | 115.3° |
| C22 | C25 | S24 | O26 | 108.0° | 79.5° |
| C22 | C25 | S24 | O27 | 105.7° | 136.7° |
| C25 | C22 | C23 | H47 | 109.9° | 148.2° |
| C25 | C22 | C23 | H48 | 123.2° | 82.4° |
| C22 | C25 | H50 | H49 | 129.6° | 129.8° |
| C25 | C22 | N21 | H45 | 4.6° | 75.4° |
| C23 | S24 | C25 | O26 | 102.0° | 108.1° |
| C23 | S24 | C25 | O27 | 111.8° | 108.1° |
| C23 | S24 | O26 | O27 | 127.2° | 139.8° |
| S24 | C23 | C22 | H46 | 123.0° | 82.3° |
| S24 | C23 | H47 | H48 | 129.3° | 129.8° |
| C23 | S24 | C25 | H50 | 122.5° | 86.7° |
| C23 | S24 | C25 | H49 | 110.4° | 143.9° |
| C25 | S24 | O26 | O27 | 142.8° | 139.8° |
| S24 | C25 | C22 | H46 | 122.9° | 82.4° |
| C25 | S24 | C23 | H47 | 110.5° | 143.8° |
| C25 | S24 | C23 | H48 | 122.6° | 86.7° |
| S24 | C25 | H50 | H49 | 129.6° | 129.8° |
| O26 | S24 | C23 | H47 | 0.8° | 35.7° |
| O26 | S24 | C23 | H48 | 126.1° | 165.2° |
| O26 | S24 | C25 | H50 | 135.5° | 165.2° |
| O26 | S24 | C25 | H49 | 8.4° | 35.8° |
| O27 | S24 | C23 | H47 | 135.0° | 108.0° |
| O27 | S24 | C23 | H48 | 8.0° | 21.4° |
| O27 | S24 | C25 | H50 | 10.7° | 21.5° |
| O27 | S24 | C25 | H49 | 137.9° | 108.0° |
| N29 | C30 | H51 | H53 | 120.0° | 120.1° |
| N29 | C30 | H51 | H52 | 120.0° | 120.0° |
| N29 | C30 | H53 | H52 | 120.0° | 120.0° |
| H36 | C10 | H37 | H35 | 120.0° | 119.9° |
| H40 | C11 | H38 | H39 | 120.0° | 120.0° |
| H46 | C22 | C23 | H47 | 6.4° | 32.9° |
| H46 | C22 | C23 | H48 | 120.5° | 162.4° |
| H46 | C22 | C25 | H50 | 120.7° | 162.3° |
| H46 | C22 | C25 | H49 | 6.5° | 32.9° |
| H46 | C22 | N21 | H45 | 124.3° | 154.9° |
| H33 | C9 | H34 | H32 | 120.0° | 120.0° |
| H51 | C30 | H53 | H52 | 120.0° | 119.9° |
