YSK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O27 | S24 | doub | 1.42Å | 1.45Å | |
| S24 | O26 | doub | 1.42Å | 1.46Å | |
| S24 | C25 | sing | 1.81Å | 1.80Å | |
| S24 | C23 | sing | 1.81Å | 1.84Å | |
| C23 | C22 | sing | 1.51Å | 1.53Å | |
| F29 | C28 | sing | 1.35Å | 1.34Å | |
| C22 | C28 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C28 | C30 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C30 | C19 | doub | 1.40Å | 1.37Å | Aromatic |
| C20 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.48Å | 1.52Å | |
| O16 | C15 | doub | 1.22Å | 1.27Å | |
| C15 | O17 | sing | 1.35Å | 1.26Å | |
| C15 | C14 | sing | 1.47Å | 1.51Å | |
| C18 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C11 | sing | 1.47Å | 1.41Å | Aromatic |
| C14 | N13 | sing | 1.38Å | 1.33Å | Aromatic |
| C11 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.41Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.37Å | 1.39Å | Aromatic |
| N13 | C12 | sing | 1.37Å | 1.34Å | Aromatic |
| C12 | C07 | doub | 1.39Å | 1.39Å | Aromatic |
| C09 | C08 | doub | 1.39Å | 1.40Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C05 | sing | 1.51Å | 1.55Å | |
| N31 | O32 | sing | 1.21Å | 1.36Å | Aromatic |
| N31 | C04 | doub | 1.30Å | 1.36Å | Aromatic |
| O32 | C02 | sing | 1.34Å | 1.32Å | Aromatic |
| C04 | C05 | sing | 1.51Å | 1.52Å | |
| C04 | N03 | sing | 1.34Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.53Å | 1.52Å | |
| C02 | N03 | doub | 1.31Å | 1.33Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.53Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H253 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H063 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C30 | H301 | sing | 1.08Å | 1.08Å | |
| N13 | H131 | sing | 0.97Å | 1.00Å | |
| O17 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O27 | S24 | O26 | 111.6° | 119.3° |
| O27 | S24 | C25 | 108.2° | 108.6° |
| O27 | S24 | C23 | 110.5° | 108.6° |
| O26 | S24 | C25 | 109.8° | 108.6° |
| O26 | S24 | C23 | 108.0° | 108.6° |
| C25 | S24 | C23 | 108.7° | 101.9° |
| S24 | C25 | H252 | 109.5° | 109.5° |
| S24 | C25 | H253 | 109.5° | 109.5° |
| S24 | C25 | H251 | 109.5° | 109.4° |
| S24 | C23 | C22 | 110.0° | 109.5° |
| S24 | C23 | H231 | 109.3° | 109.5° |
| S24 | C23 | H232 | 109.3° | 109.5° |
| C23 | C22 | C28 | 120.8° | 119.9° |
| C23 | C22 | C21 | 121.2° | 119.8° |
| C22 | C23 | H231 | 109.3° | 109.5° |
| C22 | C23 | H232 | 109.4° | 109.4° |
| F29 | C28 | C22 | 120.1° | 120.0° |
| F29 | C28 | C30 | 118.6° | 120.0° |
| C28 | C22 | C21 | 118.0° | 120.3° |
| C22 | C28 | C30 | 121.4° | 120.1° |
| C22 | C21 | C20 | 121.1° | 120.1° |
| C22 | C21 | H211 | 119.4° | 119.9° |
| C28 | C30 | C19 | 119.7° | 119.9° |
| C28 | C30 | H301 | 120.2° | 120.0° |
| C21 | C20 | C19 | 120.1° | 119.9° |
| C21 | C20 | H201 | 119.9° | 120.0° |
| C20 | C21 | H211 | 119.5° | 119.9° |
| C30 | C19 | C20 | 119.7° | 119.7° |
| C30 | C19 | C18 | 121.3° | 120.1° |
| C19 | C30 | H301 | 120.2° | 120.1° |
| C20 | C19 | C18 | 119.0° | 120.2° |
| C19 | C20 | H201 | 119.9° | 120.0° |
| C19 | C18 | C14 | 125.8° | 126.8° |
| C19 | C18 | C11 | 129.1° | 126.8° |
| O16 | C15 | O17 | 121.5° | 120.0° |
| O16 | C15 | C14 | 117.0° | 120.0° |
| O17 | C15 | C14 | 120.9° | 120.0° |
| C15 | O17 | H1 | 109.5° | 114.0° |
| C15 | C14 | C18 | 127.0° | 125.6° |
| C15 | C14 | N13 | 122.5° | 125.5° |
| C14 | C18 | C11 | 105.1° | 106.5° |
| C18 | C14 | N13 | 110.5° | 109.0° |
| C18 | C11 | C10 | 133.2° | 133.6° |
| C18 | C11 | C12 | 107.1° | 106.5° |
| C14 | N13 | C12 | 108.9° | 110.1° |
| C14 | N13 | H131 | 125.5° | 124.9° |
| C10 | C11 | C12 | 119.7° | 120.0° |
| C11 | C10 | C09 | 119.1° | 119.8° |
| C11 | C10 | H101 | 120.5° | 120.1° |
| C11 | C12 | N13 | 108.4° | 108.0° |
| C11 | C12 | C07 | 121.7° | 119.2° |
| C10 | C09 | C08 | 120.1° | 120.5° |
| C09 | C10 | H101 | 120.4° | 120.1° |
| C10 | C09 | H091 | 119.9° | 119.8° |
| N13 | C12 | C07 | 129.9° | 132.8° |
| C12 | N13 | H131 | 125.6° | 125.0° |
| C12 | C07 | C08 | 118.0° | 119.9° |
| C12 | C07 | C05 | 117.9° | 120.0° |
| C09 | C08 | C07 | 121.4° | 120.7° |
| C09 | C08 | H081 | 119.3° | 119.6° |
| C08 | C09 | H091 | 119.9° | 119.7° |
| C08 | C07 | C05 | 124.1° | 120.1° |
| C07 | C08 | H081 | 119.3° | 119.7° |
| C07 | C05 | C04 | 108.1° | 109.4° |
| C07 | C05 | C06 | 112.4° | 109.5° |
| C07 | C05 | H051 | 107.2° | 109.5° |
| O32 | N31 | C04 | 102.4° | 110.2° |
| N31 | O32 | C02 | 113.0° | 109.9° |
| N31 | C04 | C05 | 124.4° | 126.3° |
| N31 | C04 | N03 | 110.8° | 107.5° |
| O32 | C02 | N03 | 107.2° | 106.9° |
| O32 | C02 | C01 | 127.6° | 126.6° |
| C05 | C04 | N03 | 124.8° | 126.3° |
| C04 | C05 | C06 | 113.7° | 109.5° |
| C04 | C05 | H051 | 107.5° | 109.5° |
| C04 | N03 | C02 | 106.6° | 105.6° |
| C06 | C05 | H051 | 107.6° | 109.5° |
| C05 | C06 | H062 | 109.5° | 109.5° |
| C05 | C06 | H063 | 109.5° | 109.5° |
| C05 | C06 | H061 | 109.4° | 109.5° |
| N03 | C02 | C01 | 125.2° | 126.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.4° |
| C02 | C01 | H011 | 109.4° | 109.5° |
| H231 | C23 | H232 | 109.5° | 109.5° |
| H252 | C25 | H253 | 109.5° | 109.5° |
| H252 | C25 | H251 | 109.5° | 109.5° |
| H253 | C25 | H251 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H062 | C06 | H063 | 109.4° | 109.4° |
| H062 | C06 | H061 | 109.5° | 109.5° |
| H063 | C06 | H061 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O27 | S24 | O26 | C25 | 120.0° | 125.0° |
| O27 | S24 | O26 | C23 | 121.6° | 124.9° |
| O27 | S24 | C25 | C23 | 120.0° | 114.5° |
| O27 | S24 | C23 | C22 | 179.7° | 65.6° |
| O27 | S24 | C23 | H231 | 59.6° | 54.5° |
| O27 | S24 | C23 | H232 | 60.2° | 174.5° |
| O27 | S24 | C25 | H252 | 180.0° | 54.5° |
| O27 | S24 | C25 | H253 | 60.0° | 174.5° |
| O27 | S24 | C25 | H251 | 60.0° | 65.6° |
| O26 | S24 | C25 | C23 | 118.0° | 114.5° |
| O26 | S24 | C23 | C22 | 57.4° | 65.5° |
| O26 | S24 | C23 | H231 | 62.7° | 174.5° |
| O26 | S24 | C23 | H232 | 177.4° | 54.4° |
| O26 | S24 | C25 | H252 | 57.9° | 174.5° |
| O26 | S24 | C25 | H253 | 178.0° | 54.4° |
| O26 | S24 | C25 | H251 | 62.1° | 65.5° |
| C25 | S24 | C23 | C22 | 61.7° | 180.0° |
| C25 | S24 | C23 | H231 | 178.2° | 60.0° |
| C25 | S24 | C23 | H232 | 58.4° | 60.0° |
| S24 | C25 | H252 | H253 | 120.0° | 120.0° |
| S24 | C25 | H252 | H251 | 120.0° | 120.0° |
| S24 | C25 | H253 | H251 | 120.0° | 119.9° |
| S24 | C23 | C22 | H231 | 120.1° | 120.0° |
| S24 | C23 | C22 | H232 | 120.1° | 120.0° |
| S24 | C23 | C22 | C28 | 90.8° | 90.0° |
| S24 | C23 | C22 | C21 | 87.8° | 89.7° |
| S24 | C23 | H231 | H232 | 119.8° | 120.0° |
| C23 | S24 | C25 | H252 | 60.0° | 60.0° |
| C23 | S24 | C25 | H253 | 60.0° | 60.0° |
| C23 | S24 | C25 | H251 | 180.0° | 180.0° |
| C23 | C22 | C28 | F29 | 2.0° | 0.2° |
| C23 | C22 | C28 | C21 | 178.6° | 179.7° |
| C23 | C22 | C28 | C30 | 179.6° | 180.0° |
| C23 | C22 | C21 | C20 | 178.7° | 179.8° |
| C23 | C22 | C21 | H211 | 1.3° | 0.3° |
| C22 | C23 | H231 | H232 | 119.8° | 119.9° |
| F29 | C28 | C22 | C30 | 178.5° | 179.8° |
| F29 | C28 | C22 | C21 | 179.4° | 179.9° |
| F29 | C28 | C30 | C19 | 179.6° | 179.7° |
| F29 | C28 | C30 | H301 | 0.4° | 0.2° |
| C28 | C22 | C21 | C20 | 0.1° | 0.1° |
| C22 | C28 | C30 | C19 | 1.9° | 0.5° |
| C28 | C22 | C21 | H211 | 179.9° | 180.0° |
| C28 | C22 | C23 | H231 | 29.3° | 150.0° |
| C28 | C22 | C23 | H232 | 149.2° | 30.0° |
| C22 | C28 | C30 | H301 | 178.1° | 180.0° |
| C21 | C22 | C28 | C30 | 0.9° | 0.3° |
| C22 | C21 | C20 | H211 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 0.3° | 0.1° |
| C22 | C21 | C20 | H201 | 179.7° | 179.9° |
| C21 | C22 | C23 | H231 | 152.1° | 30.3° |
| C21 | C22 | C23 | H232 | 32.2° | 150.3° |
| C28 | C30 | C19 | H301 | 180.0° | 179.5° |
| C28 | C30 | C19 | C20 | 2.1° | 0.6° |
| C28 | C30 | C19 | C18 | 179.9° | 179.7° |
| C21 | C20 | C19 | C30 | 1.3° | 0.4° |
| C21 | C20 | C19 | H201 | 180.0° | 179.8° |
| C21 | C20 | C19 | C18 | 179.1° | 179.9° |
| C30 | C19 | C20 | C18 | 177.9° | 179.7° |
| C30 | C19 | C18 | C14 | 141.5° | 115.4° |
| C30 | C19 | C18 | C11 | 40.2° | 64.7° |
| C30 | C19 | C20 | H201 | 178.7° | 179.8° |
| C20 | C19 | C18 | C14 | 40.6° | 64.9° |
| C20 | C19 | C18 | C11 | 137.7° | 115.0° |
| C19 | C20 | C21 | H211 | 179.7° | 179.9° |
| C20 | C19 | C30 | H301 | 177.9° | 179.9° |
| C19 | C18 | C14 | C15 | 3.7° | 0.1° |
| C19 | C18 | C14 | C11 | 178.6° | 179.9° |
| C19 | C18 | C14 | N13 | 177.6° | 180.0° |
| C19 | C18 | C11 | C10 | 2.0° | 0.0° |
| C19 | C18 | C11 | C12 | 178.9° | 180.0° |
| C18 | C19 | C20 | H201 | 0.8° | 0.1° |
| C18 | C19 | C30 | H301 | 0.1° | 0.3° |
| O16 | C15 | O17 | C14 | 170.4° | 179.9° |
| O16 | C15 | C14 | C18 | 36.0° | 0.1° |
| O16 | C15 | C14 | N13 | 142.6° | 180.0° |
| O16 | C15 | O17 | H1 | 0.0° | 0.1° |
| O17 | C15 | C14 | C18 | 153.2° | 180.0° |
| O17 | C15 | C14 | N13 | 28.2° | 0.1° |
| C15 | C14 | C18 | N13 | 178.7° | 179.9° |
| C15 | C14 | C18 | C11 | 177.7° | 180.0° |
| C15 | C14 | N13 | C12 | 176.7° | 180.0° |
| C15 | C14 | N13 | H131 | 3.2° | 0.1° |
| C14 | C15 | O17 | H1 | 170.4° | 180.0° |
| C14 | C18 | C11 | C10 | 179.5° | 179.9° |
| C14 | C18 | C11 | C12 | 0.3° | 0.0° |
| C18 | C14 | N13 | C12 | 2.0° | 0.1° |
| C18 | C14 | N13 | H131 | 178.0° | 180.0° |
| C11 | C18 | C14 | N13 | 1.0° | 0.1° |
| C18 | C11 | C10 | C12 | 179.1° | 179.9° |
| C18 | C11 | C10 | C09 | 179.3° | 180.0° |
| C18 | C11 | C12 | N13 | 1.6° | 0.0° |
| C18 | C11 | C12 | C07 | 179.4° | 180.0° |
| C18 | C11 | C10 | H101 | 0.7° | 0.4° |
| C14 | N13 | C12 | C11 | 2.2° | 0.1° |
| C14 | N13 | C12 | H131 | 180.0° | 179.9° |
| C14 | N13 | C12 | C07 | 178.8° | 179.9° |
| C11 | C10 | C09 | H101 | 180.0° | 179.6° |
| C10 | C11 | C12 | N13 | 179.2° | 180.0° |
| C10 | C11 | C12 | C07 | 0.1° | 0.0° |
| C11 | C10 | C09 | C08 | 0.5° | 0.1° |
| C11 | C10 | C09 | H091 | 179.5° | 179.8° |
| C12 | C11 | C10 | C09 | 0.2° | 0.1° |
| C11 | C12 | N13 | C07 | 179.0° | 180.0° |
| C11 | C12 | C07 | C08 | 0.3° | 0.0° |
| C11 | C12 | C07 | C05 | 178.3° | 180.0° |
| C12 | C11 | C10 | H101 | 179.8° | 179.7° |
| C11 | C12 | N13 | H131 | 177.8° | 180.0° |
| C10 | C09 | C08 | H091 | 180.0° | 179.9° |
| C10 | C09 | C08 | C07 | 0.7° | 0.1° |
| C10 | C09 | C08 | H081 | 179.3° | 179.9° |
| N13 | C12 | C07 | C08 | 179.1° | 180.0° |
| N13 | C12 | C07 | C05 | 0.5° | 0.0° |
| C12 | C07 | C08 | C09 | 0.5° | 0.1° |
| C12 | C07 | C08 | C05 | 178.5° | 180.0° |
| C12 | C07 | C05 | C04 | 93.0° | 120.0° |
| C12 | C07 | C05 | C06 | 140.7° | 120.0° |
| C12 | C07 | C05 | H051 | 22.7° | 0.1° |
| C12 | C07 | C08 | H081 | 179.4° | 180.0° |
| C07 | C12 | N13 | H131 | 1.2° | 0.0° |
| C09 | C08 | C07 | H081 | 180.0° | 180.0° |
| C09 | C08 | C07 | C05 | 177.9° | 180.0° |
| C08 | C09 | C10 | H101 | 179.5° | 179.7° |
| C08 | C07 | C05 | C04 | 88.5° | 60.0° |
| C08 | C07 | C05 | C06 | 37.8° | 60.0° |
| C08 | C07 | C05 | H051 | 155.8° | 180.0° |
| C07 | C08 | C09 | H091 | 179.3° | 179.8° |
| C07 | C05 | C04 | N31 | 79.2° | 60.5° |
| C07 | C05 | C04 | C06 | 125.6° | 120.0° |
| C07 | C05 | C04 | H051 | 115.5° | 119.9° |
| C07 | C05 | C04 | N03 | 98.1° | 120.0° |
| C07 | C05 | C06 | H051 | 117.8° | 120.0° |
| C07 | C05 | C06 | H062 | 180.0° | 180.0° |
| C07 | C05 | C06 | H063 | 60.0° | 60.0° |
| C07 | C05 | C06 | H061 | 60.0° | 60.0° |
| C05 | C07 | C08 | H081 | 2.1° | 0.0° |
| O32 | N31 | C04 | C05 | 178.0° | 180.0° |
| O32 | N31 | C04 | N03 | 0.3° | 0.4° |
| N31 | O32 | C02 | N03 | 0.1° | 0.0° |
| N31 | O32 | C02 | C01 | 178.8° | 179.8° |
| C04 | N31 | O32 | C02 | 0.2° | 0.3° |
| N31 | C04 | C05 | N03 | 177.4° | 179.5° |
| N31 | C04 | C05 | C06 | 155.2° | 59.5° |
| N31 | C04 | N03 | C02 | 0.2° | 0.4° |
| N31 | C04 | C05 | H051 | 36.2° | 179.5° |
| O32 | C02 | N03 | C04 | 0.1° | 0.2° |
| O32 | C02 | N03 | C01 | 178.8° | 179.8° |
| O32 | C02 | C01 | H012 | 0.0° | 90.2° |
| O32 | C02 | C01 | H013 | 120.0° | 29.7° |
| O32 | C02 | C01 | H011 | 120.0° | 149.7° |
| C04 | C05 | C06 | H051 | 119.0° | 120.0° |
| C05 | C04 | N03 | C02 | 177.9° | 180.0° |
| C04 | C05 | C06 | H062 | 56.8° | 60.0° |
| C04 | C05 | C06 | H063 | 63.2° | 60.0° |
| C04 | C05 | C06 | H061 | 176.8° | 180.0° |
| N03 | C04 | C05 | C06 | 27.4° | 120.0° |
| C04 | N03 | C02 | C01 | 178.7° | 180.0° |
| N03 | C04 | C05 | H051 | 146.4° | 0.1° |
| C05 | C06 | H062 | H063 | 120.0° | 120.0° |
| C05 | C06 | H062 | H061 | 120.0° | 120.0° |
| C05 | C06 | H063 | H061 | 120.0° | 120.0° |
| N03 | C02 | C01 | H012 | 178.5° | 90.0° |
| N03 | C02 | C01 | H013 | 61.5° | 150.0° |
| N03 | C02 | C01 | H011 | 58.5° | 30.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| H101 | C10 | C09 | H091 | 0.5° | 0.1° |
| H201 | C20 | C21 | H211 | 0.3° | 0.1° |
| H252 | C25 | H253 | H251 | 120.0° | 120.1° |
| H012 | C01 | H013 | H011 | 120.0° | 120.0° |
| H051 | C05 | C06 | H062 | 62.2° | 60.0° |
| H051 | C05 | C06 | H063 | 177.8° | 180.0° |
| H051 | C05 | C06 | H061 | 57.8° | 60.0° |
| H062 | C06 | H063 | H061 | 120.0° | 120.0° |
| H081 | C08 | C09 | H091 | 0.7° | 0.2° |
