YYC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O30 | C28 | sing | 1.35Å | 1.31Å | |
| O29 | C28 | doub | 1.22Å | 1.24Å | |
| C28 | C25 | sing | 1.47Å | 1.49Å | |
| C25 | C24 | doub | 1.40Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.40Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.37Å | 1.38Å | Aromatic |
| C26 | C27 | doub | 1.37Å | 1.38Å | Aromatic |
| C23 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C27 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | N21 | sing | 1.39Å | 1.43Å | |
| O19 | S18 | doub | 1.42Å | 1.43Å | |
| O10 | S8 | doub | 1.42Å | 1.44Å | |
| C31 | C13 | sing | 1.51Å | 1.51Å | |
| N21 | S18 | sing | 1.66Å | 1.64Å | |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | S18 | sing | 1.76Å | 1.78Å | |
| C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| S18 | O20 | doub | 1.42Å | 1.43Å | |
| O9 | S8 | doub | 1.42Å | 1.44Å | |
| C11 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | S8 | sing | 1.76Å | 1.79Å | |
| C16 | C17 | sing | 1.51Å | 1.51Å | |
| S8 | C5 | sing | 1.76Å | 1.77Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C4 | H36 | sing | 1.08Å | 1.08Å | |
| C7 | H38 | sing | 1.08Å | 1.08Å | |
| C6 | H37 | sing | 1.08Å | 1.08Å | |
| C26 | H47 | sing | 1.08Å | 1.08Å | |
| C1 | H33 | sing | 1.09Å | 1.10Å | |
| C1 | H32 | sing | 1.09Å | 1.10Å | |
| C1 | H34 | sing | 1.09Å | 1.10Å | |
| C3 | H35 | sing | 1.08Å | 1.08Å | |
| C12 | H39 | sing | 1.08Å | 1.08Å | |
| C14 | H40 | sing | 1.08Å | 1.08Å | |
| C17 | H41 | sing | 1.09Å | 1.10Å | |
| C17 | H43 | sing | 1.09Å | 1.10Å | |
| C17 | H42 | sing | 1.09Å | 1.10Å | |
| N21 | H44 | sing | 0.97Å | 1.00Å | |
| C23 | H45 | sing | 1.08Å | 1.08Å | |
| C24 | H46 | sing | 1.08Å | 1.08Å | |
| C27 | H48 | sing | 1.08Å | 1.08Å | |
| C31 | H51 | sing | 1.09Å | 1.10Å | |
| C31 | H50 | sing | 1.09Å | 1.10Å | |
| C31 | H52 | sing | 1.09Å | 1.10Å | |
| O30 | H49 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O30 | C28 | O29 | 123.3° | 120.0° |
| O30 | C28 | C25 | 114.8° | 120.0° |
| C28 | O30 | H49 | 109.5° | 117.0° |
| O29 | C28 | C25 | 121.5° | 120.0° |
| C28 | C25 | C24 | 120.9° | 120.1° |
| C28 | C25 | C26 | 120.1° | 120.1° |
| C24 | C25 | C26 | 118.6° | 119.9° |
| C25 | C24 | C23 | 120.7° | 119.9° |
| C25 | C24 | H46 | 119.6° | 120.0° |
| C25 | C26 | C27 | 120.7° | 119.9° |
| C25 | C26 | H47 | 119.6° | 120.0° |
| C24 | C23 | C22 | 120.4° | 120.1° |
| C24 | C23 | H45 | 119.8° | 120.0° |
| C23 | C24 | H46 | 119.6° | 120.1° |
| C26 | C27 | C22 | 120.3° | 120.1° |
| C27 | C26 | H47 | 119.6° | 120.1° |
| C26 | C27 | H48 | 119.8° | 120.0° |
| C23 | C22 | C27 | 119.1° | 120.1° |
| C23 | C22 | N21 | 121.0° | 119.9° |
| C22 | C23 | H45 | 119.8° | 119.9° |
| C27 | C22 | N21 | 119.7° | 119.9° |
| C22 | C27 | H48 | 119.9° | 119.9° |
| C22 | N21 | S18 | 126.9° | 120.0° |
| C22 | N21 | H44 | 104.9° | 120.0° |
| O19 | S18 | N21 | 107.6° | 106.4° |
| O19 | S18 | C15 | 108.1° | 106.4° |
| O19 | S18 | O20 | 119.6° | 123.2° |
| O10 | S8 | O9 | 118.5° | 123.1° |
| O10 | S8 | C11 | 107.8° | 106.4° |
| O10 | S8 | C5 | 107.9° | 106.4° |
| C31 | C13 | C14 | 120.7° | 120.0° |
| C31 | C13 | C12 | 120.9° | 120.0° |
| C13 | C31 | H51 | 109.5° | 109.4° |
| C13 | C31 | H50 | 109.5° | 109.5° |
| C13 | C31 | H52 | 109.5° | 109.5° |
| N21 | S18 | C15 | 107.9° | 107.2° |
| N21 | S18 | O20 | 106.2° | 106.4° |
| S18 | N21 | H44 | 105.0° | 120.0° |
| C13 | C14 | C15 | 121.2° | 120.0° |
| C14 | C13 | C12 | 118.3° | 120.0° |
| C13 | C14 | H40 | 119.4° | 120.0° |
| C14 | C15 | S18 | 116.7° | 120.0° |
| C14 | C15 | C16 | 121.6° | 120.0° |
| C15 | C14 | H40 | 119.4° | 120.1° |
| C13 | C12 | C11 | 121.1° | 120.0° |
| C13 | C12 | H39 | 119.5° | 120.0° |
| S18 | C15 | C16 | 121.6° | 120.0° |
| C15 | S18 | O20 | 106.9° | 106.4° |
| C15 | C16 | C11 | 116.2° | 120.0° |
| C15 | C16 | C17 | 122.0° | 120.0° |
| C12 | C11 | C16 | 121.5° | 119.9° |
| C12 | C11 | S8 | 115.6° | 120.0° |
| C11 | C12 | H39 | 119.4° | 120.0° |
| O9 | S8 | C11 | 108.1° | 106.4° |
| O9 | S8 | C5 | 107.8° | 106.4° |
| C16 | C11 | S8 | 122.8° | 120.0° |
| C11 | C16 | C17 | 121.8° | 120.0° |
| C11 | S8 | C5 | 106.1° | 107.2° |
| C16 | C17 | H41 | 109.5° | 109.5° |
| C16 | C17 | H43 | 109.4° | 109.4° |
| C16 | C17 | H42 | 109.5° | 109.5° |
| S8 | C5 | C6 | 120.0° | 120.0° |
| S8 | C5 | C4 | 119.6° | 120.0° |
| C6 | C5 | C4 | 120.4° | 120.0° |
| C5 | C6 | C7 | 119.2° | 120.0° |
| C5 | C6 | H37 | 120.4° | 120.0° |
| C5 | C4 | C3 | 119.5° | 120.0° |
| C5 | C4 | H36 | 120.3° | 120.0° |
| C6 | C7 | C2 | 121.5° | 120.0° |
| C6 | C7 | H38 | 119.3° | 120.0° |
| C7 | C6 | H37 | 120.4° | 120.0° |
| C4 | C3 | C2 | 121.4° | 120.0° |
| C3 | C4 | H36 | 120.3° | 120.0° |
| C4 | C3 | H35 | 119.3° | 120.0° |
| C7 | C2 | C3 | 118.0° | 120.0° |
| C7 | C2 | C1 | 121.1° | 120.0° |
| C2 | C7 | H38 | 119.2° | 120.0° |
| C3 | C2 | C1 | 120.9° | 120.1° |
| C2 | C3 | H35 | 119.3° | 120.0° |
| C2 | C1 | H33 | 109.5° | 109.5° |
| C2 | C1 | H32 | 109.5° | 109.4° |
| C2 | C1 | H34 | 109.5° | 109.5° |
| H33 | C1 | H32 | 109.5° | 109.5° |
| H33 | C1 | H34 | 109.5° | 109.5° |
| H32 | C1 | H34 | 109.5° | 109.5° |
| H41 | C17 | H43 | 109.5° | 109.5° |
| H41 | C17 | H42 | 109.4° | 109.5° |
| H43 | C17 | H42 | 109.5° | 109.5° |
| H51 | C31 | H50 | 109.5° | 109.4° |
| H51 | C31 | H52 | 109.5° | 109.4° |
| H50 | C31 | H52 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O30 | C28 | O29 | C25 | 173.0° | 180.0° |
| O30 | C28 | C25 | C24 | 11.4° | 180.0° |
| O30 | C28 | C25 | C26 | 161.8° | 0.0° |
| O29 | C28 | C25 | C24 | 162.2° | 0.0° |
| O29 | C28 | C25 | C26 | 24.6° | 180.0° |
| O29 | C28 | O30 | H49 | 0.0° | 0.0° |
| C28 | C25 | C24 | C26 | 173.3° | 180.0° |
| C28 | C25 | C24 | C23 | 172.4° | 179.4° |
| C28 | C25 | C26 | C27 | 171.7° | 179.9° |
| C28 | C25 | C26 | H47 | 8.3° | 0.3° |
| C28 | C25 | C24 | H46 | 7.7° | 0.2° |
| C25 | C28 | O30 | H49 | 173.4° | 180.0° |
| C25 | C24 | C23 | H46 | 180.0° | 179.2° |
| C24 | C25 | C26 | C27 | 1.6° | 0.0° |
| C25 | C24 | C23 | C22 | 0.9° | 0.9° |
| C24 | C25 | C26 | H47 | 178.3° | 179.8° |
| C25 | C24 | C23 | H45 | 179.1° | 179.8° |
| C26 | C25 | C24 | C23 | 0.9° | 0.6° |
| C25 | C26 | C27 | H47 | 180.0° | 179.8° |
| C25 | C26 | C27 | C22 | 0.4° | 0.2° |
| C26 | C25 | C24 | H46 | 179.0° | 179.8° |
| C25 | C26 | C27 | H48 | 179.5° | 179.7° |
| C24 | C23 | C22 | H45 | 180.0° | 179.4° |
| C24 | C23 | C22 | C27 | 2.1° | 0.7° |
| C24 | C23 | C22 | N21 | 172.9° | 179.5° |
| C26 | C27 | C22 | C23 | 1.4° | 0.1° |
| C26 | C27 | C22 | H48 | 180.0° | 179.9° |
| C26 | C27 | C22 | N21 | 173.6° | 180.0° |
| C23 | C22 | C27 | N21 | 175.0° | 179.9° |
| C23 | C22 | N21 | S18 | 44.2° | 133.7° |
| C23 | C22 | N21 | H44 | 166.5° | 46.2° |
| C22 | C23 | C24 | H46 | 179.1° | 179.9° |
| C23 | C22 | C27 | H48 | 178.6° | 180.0° |
| C27 | C22 | N21 | S18 | 140.9° | 46.4° |
| C22 | C27 | C26 | H47 | 179.5° | 180.0° |
| C27 | C22 | N21 | H44 | 18.6° | 133.7° |
| C27 | C22 | C23 | H45 | 177.9° | 180.0° |
| C22 | N21 | S18 | O19 | 21.0° | 174.8° |
| C22 | N21 | S18 | H44 | 122.3° | 180.0° |
| C22 | N21 | S18 | C15 | 95.4° | 61.3° |
| C22 | N21 | S18 | O20 | 150.2° | 52.3° |
| N21 | C22 | C23 | H45 | 7.1° | 0.1° |
| N21 | C22 | C27 | H48 | 6.4° | 0.1° |
| O19 | S18 | N21 | C15 | 116.4° | 113.5° |
| O19 | S18 | N21 | O20 | 129.2° | 133.0° |
| O19 | S18 | C15 | C14 | 117.7° | 130.9° |
| O19 | S18 | C15 | O20 | 130.0° | 132.9° |
| O19 | S18 | C15 | C16 | 63.7° | 49.3° |
| O19 | S18 | N21 | H44 | 101.3° | 5.2° |
| O10 | S8 | C11 | C12 | 131.0° | 131.4° |
| O10 | S8 | O9 | C11 | 122.9° | 122.9° |
| O10 | S8 | O9 | C5 | 122.8° | 123.0° |
| O10 | S8 | C11 | C16 | 46.3° | 48.6° |
| O10 | S8 | C11 | C5 | 115.4° | 113.6° |
| O10 | S8 | C5 | C6 | 18.6° | 23.6° |
| O10 | S8 | C5 | C4 | 163.1° | 156.5° |
| C31 | C13 | C14 | C12 | 178.5° | 179.7° |
| C31 | C13 | C14 | C15 | 178.7° | 179.6° |
| C31 | C13 | C12 | C11 | 177.3° | 179.7° |
| C31 | C13 | C12 | H39 | 2.7° | 0.3° |
| C31 | C13 | C14 | H40 | 1.3° | 0.3° |
| C13 | C31 | H51 | H50 | 120.0° | 120.0° |
| C13 | C31 | H51 | H52 | 120.0° | 120.0° |
| C13 | C31 | H50 | H52 | 120.0° | 120.1° |
| N21 | S18 | C15 | C14 | 1.6° | 115.6° |
| N21 | S18 | C15 | O20 | 113.9° | 113.6° |
| N21 | S18 | C15 | C16 | 179.8° | 64.3° |
| C13 | C14 | C15 | H40 | 180.0° | 179.9° |
| C13 | C14 | C15 | S18 | 177.4° | 180.0° |
| C13 | C14 | C15 | C16 | 1.2° | 0.1° |
| C14 | C13 | C12 | C11 | 1.2° | 0.0° |
| C14 | C13 | C12 | H39 | 178.8° | 180.0° |
| C14 | C13 | C31 | H51 | 89.2° | 90.3° |
| C14 | C13 | C31 | H50 | 150.8° | 29.7° |
| C14 | C13 | C31 | H52 | 30.8° | 149.8° |
| C15 | C14 | C13 | C12 | 0.2° | 0.1° |
| C14 | C15 | S18 | C16 | 178.6° | 179.9° |
| C14 | C15 | S18 | O20 | 112.3° | 2.0° |
| C14 | C15 | C16 | C11 | 0.8° | 0.1° |
| C14 | C15 | C16 | C17 | 177.6° | 180.0° |
| C13 | C12 | C11 | H39 | 180.0° | 180.0° |
| C13 | C12 | C11 | C16 | 1.6° | 0.0° |
| C13 | C12 | C11 | S8 | 175.7° | 180.0° |
| C12 | C13 | C14 | H40 | 179.8° | 180.0° |
| C12 | C13 | C31 | H51 | 89.2° | 90.0° |
| C12 | C13 | C31 | H50 | 30.8° | 150.1° |
| C12 | C13 | C31 | H52 | 150.8° | 29.9° |
| S18 | C15 | C16 | C11 | 177.7° | 180.0° |
| S18 | C15 | C16 | C17 | 3.9° | 0.1° |
| S18 | C15 | C14 | H40 | 2.7° | 0.1° |
| C15 | S18 | N21 | H44 | 142.3° | 118.7° |
| C15 | C16 | C11 | C12 | 0.5° | 0.1° |
| C16 | C15 | S18 | O20 | 66.3° | 177.8° |
| C15 | C16 | C11 | C17 | 178.4° | 179.9° |
| C15 | C16 | C11 | S8 | 176.6° | 180.0° |
| C16 | C15 | C14 | H40 | 178.7° | 179.9° |
| C15 | C16 | C17 | H41 | 90.8° | 95.2° |
| C15 | C16 | C17 | H43 | 149.2° | 24.8° |
| C15 | C16 | C17 | H42 | 29.1° | 144.7° |
| C12 | C11 | S8 | O9 | 1.8° | 1.5° |
| C12 | C11 | C16 | S8 | 177.1° | 180.0° |
| C12 | C11 | C16 | C17 | 179.0° | 180.0° |
| C12 | C11 | S8 | C5 | 113.6° | 115.0° |
| O20 | S18 | N21 | H44 | 27.9° | 127.8° |
| O9 | S8 | C11 | C16 | 175.5° | 178.6° |
| O9 | S8 | C11 | C5 | 115.5° | 113.5° |
| O9 | S8 | C5 | C6 | 110.5° | 156.5° |
| O9 | S8 | C5 | C4 | 67.8° | 23.6° |
| C16 | C11 | S8 | C5 | 69.1° | 65.0° |
| C16 | C11 | C12 | H39 | 178.4° | 180.0° |
| C11 | C16 | C17 | H41 | 90.8° | 84.7° |
| C11 | C16 | C17 | H43 | 29.2° | 155.3° |
| C11 | C16 | C17 | H42 | 149.2° | 35.4° |
| S8 | C11 | C16 | C17 | 1.9° | 0.1° |
| C11 | S8 | C5 | C6 | 133.8° | 90.0° |
| C11 | S8 | C5 | C4 | 47.8° | 89.9° |
| S8 | C11 | C12 | H39 | 4.3° | 0.0° |
| C16 | C17 | H41 | H43 | 120.0° | 120.0° |
| C16 | C17 | H41 | H42 | 120.0° | 120.0° |
| C16 | C17 | H43 | H42 | 120.0° | 120.0° |
| S8 | C5 | C6 | C4 | 178.3° | 179.9° |
| S8 | C5 | C6 | C7 | 178.7° | 180.0° |
| S8 | C5 | C4 | C3 | 179.2° | 180.0° |
| S8 | C5 | C4 | H36 | 0.8° | 0.2° |
| S8 | C5 | C6 | H37 | 1.3° | 0.2° |
| C5 | C6 | C7 | H37 | 180.0° | 179.8° |
| C6 | C5 | C4 | C3 | 0.9° | 0.1° |
| C5 | C6 | C7 | C2 | 0.5° | 0.2° |
| C6 | C5 | C4 | H36 | 179.1° | 179.7° |
| C5 | C6 | C7 | H38 | 179.5° | 179.8° |
| C4 | C5 | C6 | C7 | 0.3° | 0.1° |
| C5 | C4 | C3 | H36 | 180.0° | 179.8° |
| C5 | C4 | C3 | C2 | 0.6° | 0.2° |
| C4 | C5 | C6 | H37 | 179.7° | 179.7° |
| C5 | C4 | C3 | H35 | 179.4° | 179.8° |
| C6 | C7 | C2 | H38 | 180.0° | 179.9° |
| C6 | C7 | C2 | C3 | 0.8° | 0.4° |
| C6 | C7 | C2 | C1 | 179.1° | 180.0° |
| C4 | C3 | C2 | C7 | 0.2° | 0.4° |
| C4 | C3 | C2 | H35 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 179.6° | 180.0° |
| C7 | C2 | C3 | C1 | 179.8° | 179.6° |
| C2 | C7 | C6 | H37 | 179.5° | 180.0° |
| C7 | C2 | C1 | H33 | 89.9° | 90.0° |
| C7 | C2 | C1 | H32 | 150.1° | 150.0° |
| C7 | C2 | C1 | H34 | 30.1° | 30.1° |
| C7 | C2 | C3 | H35 | 179.8° | 179.5° |
| C2 | C3 | C4 | H36 | 179.4° | 180.0° |
| C3 | C2 | C7 | H38 | 179.2° | 179.5° |
| C3 | C2 | C1 | H33 | 89.9° | 90.4° |
| C3 | C2 | C1 | H32 | 30.1° | 29.5° |
| C3 | C2 | C1 | H34 | 150.1° | 149.5° |
| C1 | C2 | C7 | H38 | 0.9° | 0.1° |
| C2 | C1 | H33 | H32 | 120.0° | 119.9° |
| C2 | C1 | H33 | H34 | 120.0° | 120.1° |
| C2 | C1 | H32 | H34 | 120.0° | 120.0° |
| C1 | C2 | C3 | H35 | 0.4° | 0.0° |
| H36 | C4 | C3 | H35 | 0.6° | 0.0° |
| H38 | C7 | C6 | H37 | 0.5° | 0.0° |
| H47 | C26 | C27 | H48 | 0.5° | 0.1° |
| H33 | C1 | H32 | H34 | 120.0° | 120.0° |
| H41 | C17 | H43 | H42 | 119.9° | 120.0° |
| H45 | C23 | C24 | H46 | 0.9° | 0.5° |
| H51 | C31 | H50 | H52 | 120.0° | 120.0° |
