YPD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | doub | 1.22Å | 1.24Å | |
| C1 | C3 | sing | 1.46Å | 1.47Å | |
| C1 | N14 | sing | 1.35Å | 1.37Å | |
| C3 | C4 | sing | 1.43Å | 1.42Å | |
| C3 | C6 | doub | 1.39Å | 1.38Å | |
| C4 | N5 | trip | 1.14Å | 1.14Å | |
| C6 | O7 | sing | 1.35Å | 1.32Å | |
| C6 | C8 | sing | 1.47Å | 1.46Å | |
| C8 | C9 | doub | 1.39Å | 1.36Å | Aromatic |
| C8 | C12 | sing | 1.47Å | 1.41Å | Aromatic |
| C9 | O10 | sing | 1.34Å | 1.34Å | Aromatic |
| C9 | C13 | sing | 1.51Å | 1.48Å | |
| O10 | N11 | sing | 1.21Å | 1.41Å | Aromatic |
| N11 | C12 | doub | 1.30Å | 1.30Å | Aromatic |
| N14 | C15 | sing | 1.40Å | 1.42Å | |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | S21 | sing | 1.76Å | 1.77Å | |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| S21 | C22 | sing | 1.76Å | 1.76Å | |
| S21 | O29 | doub | 1.42Å | 1.44Å | |
| S21 | O30 | doub | 1.42Å | 1.44Å | |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | CL28 | sing | 1.74Å | 1.74Å | |
| C26 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | H35 | sing | 1.09Å | 1.10Å | |
| C13 | H34 | sing | 1.09Å | 1.10Å | |
| C13 | H33 | sing | 1.09Å | 1.10Å | |
| C16 | H37 | sing | 1.08Å | 1.08Å | |
| C17 | H38 | sing | 1.08Å | 1.08Å | |
| C19 | H39 | sing | 1.08Å | 1.08Å | |
| C20 | H40 | sing | 1.08Å | 1.08Å | |
| C23 | H41 | sing | 1.08Å | 1.08Å | |
| C24 | H42 | sing | 1.08Å | 1.08Å | |
| C26 | H43 | sing | 1.08Å | 1.08Å | |
| C27 | H44 | sing | 1.08Å | 1.08Å | |
| O7 | H31 | sing | 0.97Å | 0.95Å | |
| C12 | H32 | sing | 1.08Å | 1.08Å | |
| N14 | H36 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | C3 | 119.7° | 120.0° |
| O2 | C1 | N14 | 123.2° | 120.0° |
| C3 | C1 | N14 | 117.1° | 120.0° |
| C1 | C3 | C4 | 116.3° | 120.0° |
| C1 | C3 | C6 | 126.0° | 120.0° |
| C1 | N14 | C15 | 128.9° | 120.0° |
| C1 | N14 | H36 | 115.5° | 120.0° |
| C4 | C3 | C6 | 117.7° | 120.0° |
| C3 | C4 | N5 | 177.8° | 180.0° |
| C3 | C6 | O7 | 120.5° | 120.0° |
| C3 | C6 | C8 | 126.1° | 120.0° |
| O7 | C6 | C8 | 113.5° | 120.0° |
| C6 | O7 | H31 | 109.5° | 117.0° |
| C6 | C8 | C9 | 127.1° | 128.7° |
| C6 | C8 | C12 | 129.1° | 128.7° |
| C9 | C8 | C12 | 103.8° | 102.7° |
| C8 | C9 | O10 | 109.6° | 106.1° |
| C8 | C9 | C13 | 134.4° | 126.9° |
| C8 | C12 | N11 | 112.9° | 105.3° |
| C8 | C12 | H32 | 123.6° | 127.3° |
| O10 | C9 | C13 | 115.9° | 127.0° |
| C9 | O10 | N11 | 108.9° | 113.2° |
| C9 | C13 | H35 | 109.5° | 109.5° |
| C9 | C13 | H34 | 109.5° | 109.4° |
| C9 | C13 | H33 | 109.5° | 109.6° |
| O10 | N11 | C12 | 104.8° | 112.7° |
| N11 | C12 | H32 | 123.6° | 127.3° |
| N14 | C15 | C16 | 117.3° | 120.1° |
| N14 | C15 | C20 | 123.3° | 120.0° |
| C15 | N14 | H36 | 115.5° | 120.0° |
| C16 | C15 | C20 | 119.4° | 119.9° |
| C15 | C16 | C17 | 120.5° | 119.9° |
| C15 | C16 | H37 | 119.8° | 120.0° |
| C15 | C20 | C19 | 120.4° | 119.9° |
| C15 | C20 | H40 | 119.8° | 120.1° |
| C16 | C17 | C18 | 119.6° | 120.1° |
| C17 | C16 | H37 | 119.8° | 120.0° |
| C16 | C17 | H38 | 120.2° | 120.0° |
| C17 | C18 | C19 | 120.8° | 120.1° |
| C17 | C18 | S21 | 119.3° | 119.9° |
| C18 | C17 | H38 | 120.2° | 119.9° |
| C19 | C18 | S21 | 119.9° | 119.9° |
| C18 | C19 | C20 | 119.4° | 120.1° |
| C18 | C19 | H39 | 120.3° | 120.0° |
| C18 | S21 | C22 | 106.0° | 107.2° |
| C18 | S21 | O29 | 108.1° | 106.4° |
| C18 | S21 | O30 | 107.4° | 106.4° |
| C20 | C19 | H39 | 120.3° | 119.9° |
| C19 | C20 | H40 | 119.8° | 120.0° |
| C22 | S21 | O29 | 107.9° | 106.4° |
| C22 | S21 | O30 | 108.0° | 106.5° |
| S21 | C22 | C23 | 119.8° | 120.0° |
| S21 | C22 | C27 | 119.4° | 120.0° |
| O29 | S21 | O30 | 118.8° | 123.2° |
| C23 | C22 | C27 | 120.8° | 120.0° |
| C22 | C23 | C24 | 119.5° | 120.0° |
| C22 | C23 | H41 | 120.3° | 120.0° |
| C22 | C27 | C26 | 119.6° | 120.0° |
| C22 | C27 | H44 | 120.2° | 120.0° |
| C23 | C24 | C25 | 119.3° | 120.0° |
| C24 | C23 | H41 | 120.2° | 120.0° |
| C23 | C24 | H42 | 120.4° | 120.0° |
| C24 | C25 | C26 | 121.5° | 119.9° |
| C24 | C25 | CL28 | 119.4° | 120.1° |
| C25 | C24 | H42 | 120.4° | 120.0° |
| C26 | C25 | CL28 | 119.1° | 120.0° |
| C25 | C26 | C27 | 119.4° | 120.0° |
| C25 | C26 | H43 | 120.3° | 120.0° |
| C27 | C26 | H43 | 120.3° | 120.0° |
| C26 | C27 | H44 | 120.2° | 120.0° |
| H35 | C13 | H34 | 109.4° | 109.4° |
| H35 | C13 | H33 | 109.4° | 109.5° |
| H34 | C13 | H33 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | C3 | N14 | 177.8° | 180.0° |
| O2 | C1 | C3 | C4 | 3.1° | 180.0° |
| O2 | C1 | C3 | C6 | 176.5° | 0.0° |
| O2 | C1 | N14 | C15 | 9.4° | 4.6° |
| O2 | C1 | N14 | H36 | 170.6° | 175.5° |
| C1 | C3 | C4 | C6 | 179.6° | 180.0° |
| C1 | C3 | C4 | N5 | 5.3° | 86.8° |
| C1 | C3 | C6 | O7 | 0.3° | 5.3° |
| C1 | C3 | C6 | C8 | 178.5° | 174.7° |
| C3 | C1 | N14 | C15 | 172.9° | 175.5° |
| C3 | C1 | N14 | H36 | 7.1° | 4.5° |
| N14 | C1 | C3 | C4 | 179.1° | 0.0° |
| N14 | C1 | C3 | C6 | 1.3° | 180.0° |
| C1 | N14 | C15 | H36 | 180.0° | 180.0° |
| C1 | N14 | C15 | C16 | 159.6° | 144.1° |
| C1 | N14 | C15 | C20 | 21.7° | 36.1° |
| C4 | C3 | C6 | O7 | 179.9° | 174.7° |
| C4 | C3 | C6 | C8 | 1.0° | 5.3° |
| C6 | C3 | C4 | N5 | 174.3° | 93.2° |
| C3 | C6 | O7 | C8 | 179.0° | 180.0° |
| C3 | C6 | C8 | C9 | 152.8° | 123.3° |
| C3 | C6 | C8 | C12 | 29.3° | 56.4° |
| C3 | C6 | O7 | H31 | 180.0° | 180.0° |
| O7 | C6 | C8 | C9 | 28.3° | 56.7° |
| O7 | C6 | C8 | C12 | 149.6° | 123.6° |
| C6 | C8 | C9 | C12 | 178.3° | 179.8° |
| C6 | C8 | C9 | O10 | 179.8° | 180.0° |
| C6 | C8 | C9 | C13 | 1.8° | 0.0° |
| C6 | C8 | C12 | N11 | 179.6° | 179.8° |
| C8 | C6 | O7 | H31 | 1.0° | 0.0° |
| C6 | C8 | C12 | H32 | 0.4° | 0.0° |
| C8 | C9 | O10 | C13 | 178.7° | 180.0° |
| C8 | C9 | O10 | N11 | 1.2° | 0.0° |
| C9 | C8 | C12 | N11 | 1.3° | 0.4° |
| C8 | C9 | C13 | H35 | 178.3° | 84.9° |
| C8 | C9 | C13 | H34 | 61.8° | 155.1° |
| C8 | C9 | C13 | H33 | 58.3° | 35.1° |
| C9 | C8 | C12 | H32 | 178.7° | 179.7° |
| C12 | C8 | C9 | O10 | 1.5° | 0.2° |
| C12 | C8 | C9 | C13 | 179.9° | 179.8° |
| C8 | C12 | N11 | O10 | 0.6° | 0.4° |
| C8 | C12 | N11 | H32 | 180.0° | 179.9° |
| C9 | O10 | N11 | C12 | 0.4° | 0.3° |
| O10 | C9 | C13 | H35 | 0.0° | 95.1° |
| O10 | C9 | C13 | H34 | 120.0° | 24.8° |
| O10 | C9 | C13 | H33 | 120.0° | 144.8° |
| C13 | C9 | O10 | N11 | 179.9° | 180.0° |
| C9 | C13 | H35 | H34 | 120.0° | 119.9° |
| C9 | C13 | H35 | H33 | 120.0° | 120.1° |
| C9 | C13 | H34 | H33 | 120.0° | 120.1° |
| O10 | N11 | C12 | H32 | 179.4° | 179.7° |
| N14 | C15 | C16 | C20 | 178.7° | 179.8° |
| N14 | C15 | C16 | C17 | 179.7° | 179.7° |
| N14 | C15 | C20 | C19 | 179.3° | 179.8° |
| N14 | C15 | C16 | H37 | 0.3° | 0.2° |
| N14 | C15 | C20 | H40 | 0.7° | 0.2° |
| C15 | C16 | C17 | H37 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.9° | 0.1° |
| C16 | C15 | C20 | C19 | 0.6° | 0.0° |
| C15 | C16 | C17 | H38 | 179.2° | 180.0° |
| C16 | C15 | C20 | H40 | 179.3° | 180.0° |
| C16 | C15 | N14 | H36 | 20.4° | 35.8° |
| C20 | C15 | C16 | C17 | 1.0° | 0.1° |
| C15 | C20 | C19 | C18 | 0.2° | 0.1° |
| C15 | C20 | C19 | H40 | 180.0° | 180.0° |
| C20 | C15 | C16 | H37 | 179.0° | 180.0° |
| C15 | C20 | C19 | H39 | 179.8° | 180.0° |
| C20 | C15 | N14 | H36 | 158.3° | 144.0° |
| C16 | C17 | C18 | H38 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.4° | 0.0° |
| C16 | C17 | C18 | S21 | 179.5° | 179.9° |
| C17 | C18 | C19 | S21 | 179.1° | 179.9° |
| C17 | C18 | C19 | C20 | 0.0° | 0.1° |
| C17 | C18 | S21 | C22 | 83.4° | 90.0° |
| C17 | C18 | S21 | O29 | 161.1° | 156.5° |
| C17 | C18 | S21 | O30 | 31.8° | 23.5° |
| C18 | C17 | C16 | H37 | 179.1° | 180.0° |
| C17 | C18 | C19 | H39 | 180.0° | 180.0° |
| C18 | C19 | C20 | H39 | 180.0° | 179.9° |
| C19 | C18 | S21 | C22 | 97.4° | 90.0° |
| C19 | C18 | S21 | O29 | 18.0° | 23.5° |
| C19 | C18 | S21 | O30 | 147.3° | 156.4° |
| C19 | C18 | C17 | H38 | 179.7° | 179.9° |
| C18 | C19 | C20 | H40 | 179.8° | 179.9° |
| S21 | C18 | C19 | C20 | 179.1° | 180.0° |
| C18 | S21 | C22 | O29 | 115.6° | 113.5° |
| C18 | S21 | C22 | O30 | 114.8° | 113.6° |
| C18 | S21 | O29 | O30 | 122.5° | 122.9° |
| C18 | S21 | C22 | C23 | 107.2° | 90.0° |
| C18 | S21 | C22 | C27 | 73.4° | 90.3° |
| S21 | C18 | C17 | H38 | 0.5° | 0.0° |
| S21 | C18 | C19 | H39 | 0.9° | 0.0° |
| C22 | S21 | O29 | O30 | 123.3° | 123.0° |
| S21 | C22 | C23 | C27 | 179.5° | 179.7° |
| S21 | C22 | C23 | C24 | 179.8° | 179.7° |
| S21 | C22 | C27 | C26 | 179.7° | 179.7° |
| S21 | C22 | C23 | H41 | 0.2° | 0.4° |
| S21 | C22 | C27 | H44 | 0.3° | 0.3° |
| O29 | S21 | C22 | C23 | 8.4° | 23.5° |
| O29 | S21 | C22 | C27 | 171.1° | 156.2° |
| O30 | S21 | C22 | C23 | 138.0° | 156.4° |
| O30 | S21 | C22 | C27 | 41.5° | 23.2° |
| C22 | C23 | C24 | H41 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.6° | 0.0° |
| C23 | C22 | C27 | C26 | 0.2° | 0.0° |
| C22 | C23 | C24 | H42 | 179.4° | 180.0° |
| C23 | C22 | C27 | H44 | 179.8° | 180.0° |
| C27 | C22 | C23 | C24 | 0.4° | 0.1° |
| C22 | C27 | C26 | C25 | 0.3° | 0.0° |
| C22 | C27 | C26 | H44 | 180.0° | 180.0° |
| C27 | C22 | C23 | H41 | 179.6° | 180.0° |
| C22 | C27 | C26 | H43 | 179.8° | 180.0° |
| C23 | C24 | C25 | H42 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.7° | 0.0° |
| C23 | C24 | C25 | CL28 | 179.7° | 180.0° |
| C24 | C25 | C26 | CL28 | 179.6° | 180.0° |
| C24 | C25 | C26 | C27 | 0.5° | 0.0° |
| C25 | C24 | C23 | H41 | 179.4° | 179.9° |
| C24 | C25 | C26 | H43 | 179.5° | 180.0° |
| C25 | C26 | C27 | H43 | 180.0° | 180.0° |
| C26 | C25 | C24 | H42 | 179.3° | 180.0° |
| C25 | C26 | C27 | H44 | 179.7° | 180.0° |
| CL28 | C25 | C26 | C27 | 179.9° | 180.0° |
| CL28 | C25 | C24 | H42 | 0.3° | 0.0° |
| CL28 | C25 | C26 | H43 | 0.1° | 0.0° |
| H35 | C13 | H34 | H33 | 119.9° | 120.0° |
| H37 | C16 | C17 | H38 | 0.9° | 0.0° |
| H39 | C19 | C20 | H40 | 0.2° | 0.0° |
| H41 | C23 | C24 | H42 | 0.6° | 0.1° |
| H43 | C26 | C27 | H44 | 0.2° | 0.0° |
