YJG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O21 | S20 | doub | 1.42Å | 1.45Å | |
| S20 | N23 | sing | 1.66Å | 1.69Å | |
| S20 | O22 | doub | 1.42Å | 1.45Å | |
| S20 | C19 | sing | 1.76Å | 1.77Å | |
| C01 | C02 | sing | 1.51Å | 1.50Å | |
| N23 | C23 | sing | 1.46Å | 1.47Å | |
| C02 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C25 | sing | 1.53Å | 1.52Å | |
| C25 | C26 | sing | 1.51Å | 1.50Å | |
| C18 | C05 | doub | 1.39Å | 1.40Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | N06 | sing | 1.40Å | 1.41Å | |
| C26 | N31 | doub | 1.32Å | 1.36Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| N31 | C30 | sing | 1.32Å | 1.35Å | Aromatic |
| N06 | C07 | sing | 1.35Å | 1.39Å | |
| C27 | C28 | doub | 1.39Å | 1.39Å | Aromatic |
| O17 | C16 | doub | 1.22Å | 1.23Å | |
| C07 | O08 | doub | 1.21Å | 1.22Å | |
| C07 | C09 | sing | 1.51Å | 1.52Å | |
| C30 | C29 | doub | 1.38Å | 1.38Å | Aromatic |
| C28 | C29 | sing | 1.39Å | 1.39Å | Aromatic |
| CL1 | C14 | sing | 1.74Å | 1.72Å | |
| C16 | C14 | sing | 1.41Å | 1.48Å | |
| C16 | N10 | sing | 1.35Å | 1.39Å | |
| C09 | N10 | sing | 1.47Å | 1.45Å | |
| C14 | C13 | doub | 1.37Å | 1.33Å | |
| N10 | N11 | sing | 1.28Å | 1.37Å | |
| C13 | C12 | sing | 1.40Å | 1.46Å | |
| N11 | C12 | doub | 1.30Å | 1.28Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C04 | H04 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | 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 | H251 | sing | 1.09Å | 1.10Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| N06 | H06 | sing | 0.97Å | 1.00Å | |
| N23 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O21 | S20 | N23 | 109.3° | 106.4° |
| O21 | S20 | O22 | 120.0° | 123.1° |
| O21 | S20 | C19 | 107.7° | 106.4° |
| N23 | S20 | O22 | 109.3° | 106.4° |
| N23 | S20 | C19 | 100.5° | 107.2° |
| S20 | N23 | C23 | 120.6° | 120.0° |
| S20 | N23 | H23 | 106.6° | 120.0° |
| O22 | S20 | C19 | 108.3° | 106.4° |
| S20 | C19 | C02 | 121.3° | 120.0° |
| S20 | C19 | C18 | 118.1° | 120.0° |
| C01 | C02 | C19 | 125.2° | 119.9° |
| C01 | C02 | C03 | 117.3° | 119.9° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.4° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| N23 | C23 | C25 | 112.2° | 109.5° |
| N23 | C23 | H231 | 108.8° | 109.5° |
| N23 | C23 | H232 | 108.8° | 109.5° |
| C23 | N23 | H23 | 106.6° | 120.0° |
| C19 | C02 | C03 | 117.5° | 120.2° |
| C02 | C19 | C18 | 120.6° | 120.0° |
| C02 | C03 | C04 | 122.0° | 120.1° |
| C02 | C03 | H03 | 119.0° | 119.9° |
| C19 | C18 | C05 | 121.2° | 120.0° |
| C19 | C18 | H18 | 119.4° | 120.0° |
| C23 | C25 | C26 | 109.7° | 109.5° |
| C25 | C23 | H231 | 108.8° | 109.5° |
| C25 | C23 | H232 | 108.8° | 109.4° |
| C23 | C25 | H252 | 109.4° | 109.4° |
| C23 | C25 | H251 | 109.4° | 109.4° |
| C25 | C26 | N31 | 116.0° | 119.6° |
| C25 | C26 | C27 | 121.0° | 119.6° |
| C26 | C25 | H252 | 109.4° | 109.5° |
| C26 | C25 | H251 | 109.4° | 109.5° |
| C18 | C05 | C04 | 118.3° | 119.9° |
| C18 | C05 | N06 | 117.3° | 120.0° |
| C05 | C18 | H18 | 119.4° | 120.0° |
| C03 | C04 | C05 | 120.3° | 119.9° |
| C04 | C03 | H03 | 119.0° | 120.0° |
| C03 | C04 | H04 | 119.8° | 120.0° |
| C04 | C05 | N06 | 124.4° | 120.1° |
| C05 | C04 | H04 | 119.8° | 120.0° |
| C05 | N06 | C07 | 126.1° | 119.9° |
| C05 | N06 | H06 | 116.9° | 120.0° |
| N31 | C26 | C27 | 123.0° | 120.8° |
| C26 | N31 | C30 | 117.0° | 121.8° |
| C26 | C27 | C28 | 118.2° | 119.2° |
| C26 | C27 | H27 | 120.9° | 120.4° |
| N31 | C30 | C29 | 124.1° | 120.7° |
| N31 | C30 | H30 | 118.0° | 119.6° |
| N06 | C07 | O08 | 126.8° | 120.1° |
| N06 | C07 | C09 | 113.2° | 119.9° |
| C07 | N06 | H06 | 117.0° | 120.0° |
| C27 | C28 | C29 | 120.0° | 118.4° |
| C27 | C28 | H28 | 120.0° | 120.8° |
| C28 | C27 | H27 | 120.9° | 120.4° |
| O17 | C16 | C14 | 120.3° | 120.3° |
| O17 | C16 | N10 | 124.5° | 120.3° |
| O08 | C07 | C09 | 120.0° | 120.0° |
| C07 | C09 | N10 | 105.1° | 109.4° |
| C07 | C09 | H091 | 110.5° | 109.5° |
| C07 | C09 | H092 | 110.5° | 109.5° |
| C30 | C29 | C28 | 117.7° | 119.2° |
| C30 | C29 | H29 | 121.1° | 120.4° |
| C29 | C30 | H30 | 117.9° | 119.7° |
| C29 | C28 | H28 | 120.0° | 120.8° |
| C28 | C29 | H29 | 121.2° | 120.4° |
| CL1 | C14 | C16 | 117.9° | 121.1° |
| CL1 | C14 | C13 | 121.0° | 121.1° |
| C14 | C16 | N10 | 115.2° | 119.3° |
| C16 | C14 | C13 | 121.1° | 117.8° |
| C16 | N10 | C09 | 121.7° | 119.2° |
| C16 | N10 | N11 | 124.2° | 121.6° |
| C09 | N10 | N11 | 114.0° | 119.2° |
| N10 | C09 | H091 | 110.6° | 109.4° |
| N10 | C09 | H092 | 110.6° | 109.4° |
| C14 | C13 | C12 | 116.9° | 118.3° |
| C14 | C13 | H2 | 121.5° | 120.9° |
| N10 | N11 | C12 | 118.0° | 122.5° |
| C13 | C12 | N11 | 124.7° | 120.5° |
| C13 | C12 | H12 | 117.7° | 119.7° |
| C12 | C13 | H2 | 121.6° | 120.8° |
| N11 | C12 | H12 | 117.6° | 119.8° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.4° | 109.4° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H091 | C09 | H092 | 109.4° | 109.5° |
| H231 | C23 | H232 | 109.4° | 109.4° |
| H252 | C25 | H251 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O21 | S20 | N23 | O22 | 133.1° | 132.9° |
| O21 | S20 | N23 | C19 | 113.1° | 113.6° |
| O21 | S20 | O22 | C19 | 124.1° | 122.9° |
| O21 | S20 | N23 | C23 | 174.7° | 47.4° |
| O21 | S20 | C19 | C02 | 50.6° | 178.2° |
| O21 | S20 | C19 | C18 | 129.4° | 1.6° |
| O21 | S20 | N23 | H23 | 63.8° | 132.6° |
| N23 | S20 | O22 | C19 | 108.6° | 114.1° |
| S20 | N23 | C23 | H23 | 121.5° | 180.0° |
| N23 | S20 | C19 | C02 | 63.7° | 64.6° |
| N23 | S20 | C19 | C18 | 116.3° | 115.1° |
| S20 | N23 | C23 | C25 | 110.3° | 162.9° |
| S20 | N23 | C23 | H231 | 10.1° | 42.9° |
| S20 | N23 | C23 | H232 | 129.3° | 77.1° |
| O22 | S20 | N23 | C23 | 52.2° | 179.7° |
| O22 | S20 | C19 | C02 | 178.2° | 49.0° |
| O22 | S20 | C19 | C18 | 1.7° | 131.3° |
| O22 | S20 | N23 | H23 | 69.4° | 0.3° |
| S20 | C19 | C02 | C01 | 0.0° | 0.0° |
| C19 | S20 | N23 | C23 | 61.6° | 66.1° |
| S20 | C19 | C02 | C18 | 180.0° | 179.7° |
| S20 | C19 | C02 | C03 | 179.9° | 179.8° |
| S20 | C19 | C18 | C05 | 180.0° | 179.8° |
| S20 | C19 | C18 | H18 | 0.0° | 0.0° |
| C19 | S20 | N23 | H23 | 176.8° | 113.8° |
| C01 | C02 | C19 | C03 | 179.9° | 179.7° |
| C01 | C02 | C19 | C18 | 180.0° | 179.7° |
| C01 | C02 | C03 | C04 | 180.0° | 180.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C01 | C02 | C03 | H03 | 0.0° | 0.0° |
| N23 | C23 | C25 | H231 | 120.4° | 120.0° |
| N23 | C23 | C25 | H232 | 120.4° | 120.1° |
| N23 | C23 | C25 | C26 | 139.6° | 180.0° |
| N23 | C23 | H231 | H232 | 118.7° | 120.0° |
| N23 | C23 | C25 | H252 | 100.3° | 60.0° |
| N23 | C23 | C25 | H251 | 19.6° | 60.0° |
| C02 | C19 | C18 | C05 | 0.0° | 0.5° |
| C19 | C02 | C03 | C04 | 0.1° | 0.2° |
| C19 | C02 | C01 | H013 | 90.0° | 84.7° |
| C19 | C02 | C01 | H011 | 150.1° | 155.2° |
| C19 | C02 | C01 | H012 | 30.0° | 35.2° |
| C19 | C02 | C03 | H03 | 180.0° | 179.8° |
| C02 | C19 | C18 | H18 | 180.0° | 179.7° |
| C03 | C02 | C19 | C18 | 0.1° | 0.5° |
| C02 | C03 | C04 | H03 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.1° | 0.0° |
| C03 | C02 | C01 | H013 | 90.0° | 95.0° |
| C03 | C02 | C01 | H011 | 30.0° | 25.1° |
| C03 | C02 | C01 | H012 | 150.1° | 145.0° |
| C02 | C03 | C04 | H04 | 180.0° | 180.0° |
| C19 | C18 | C05 | H18 | 180.0° | 179.8° |
| C19 | C18 | C05 | C04 | 0.1° | 0.2° |
| C19 | C18 | C05 | N06 | 180.0° | 179.7° |
| C23 | C25 | C26 | H252 | 120.0° | 120.0° |
| C23 | C25 | C26 | H251 | 120.0° | 120.0° |
| C23 | C25 | C26 | N31 | 55.6° | 55.1° |
| C23 | C25 | C26 | C27 | 123.5° | 125.0° |
| C25 | C23 | H231 | H232 | 118.8° | 119.9° |
| C23 | C25 | H252 | H251 | 119.9° | 119.9° |
| C25 | C23 | N23 | H23 | 128.2° | 17.1° |
| C25 | C26 | N31 | C27 | 179.1° | 179.9° |
| C25 | C26 | N31 | C30 | 179.6° | 179.7° |
| C25 | C26 | C27 | C28 | 179.6° | 180.0° |
| C25 | C26 | C27 | H27 | 0.4° | 0.0° |
| C26 | C25 | C23 | H231 | 19.2° | 60.0° |
| C26 | C25 | C23 | H232 | 100.0° | 59.9° |
| C26 | C25 | H252 | H251 | 119.9° | 120.1° |
| C18 | C05 | C04 | C03 | 0.1° | 0.0° |
| C18 | C05 | C04 | N06 | 179.9° | 180.0° |
| C18 | C05 | N06 | C07 | 180.0° | 145.6° |
| C18 | C05 | C04 | H04 | 179.9° | 180.0° |
| C18 | C05 | N06 | H06 | 0.0° | 34.6° |
| C03 | C04 | C05 | H04 | 180.0° | 179.9° |
| C03 | C04 | C05 | N06 | 180.0° | 180.0° |
| C04 | C05 | N06 | C07 | 0.1° | 34.4° |
| C05 | C04 | C03 | H03 | 179.9° | 180.0° |
| C04 | C05 | C18 | H18 | 179.9° | 180.0° |
| C04 | C05 | N06 | H06 | 179.9° | 145.5° |
| C05 | N06 | C07 | H06 | 180.0° | 179.9° |
| C05 | N06 | C07 | O08 | 0.0° | 5.2° |
| C05 | N06 | C07 | C09 | 179.9° | 174.9° |
| N06 | C05 | C04 | H04 | 0.0° | 0.0° |
| N06 | C05 | C18 | H18 | 0.0° | 0.0° |
| N31 | C26 | C27 | C28 | 0.5° | 0.1° |
| C26 | N31 | C30 | C29 | 0.2° | 0.5° |
| N31 | C26 | C27 | H27 | 179.4° | 180.0° |
| N31 | C26 | C25 | H252 | 64.5° | 175.0° |
| N31 | C26 | C25 | H251 | 175.6° | 64.9° |
| C26 | N31 | C30 | H30 | 179.8° | 180.0° |
| C27 | C26 | N31 | C30 | 0.5° | 0.2° |
| C26 | C27 | C28 | H27 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 0.2° | 0.0° |
| C26 | C27 | C28 | H28 | 179.8° | 179.7° |
| C27 | C26 | C25 | H252 | 116.4° | 5.1° |
| C27 | C26 | C25 | H251 | 3.5° | 115.0° |
| N31 | C30 | C29 | H30 | 180.0° | 179.5° |
| N31 | C30 | C29 | C28 | 0.2° | 0.5° |
| N31 | C30 | C29 | H29 | 179.8° | 179.4° |
| N06 | C07 | O08 | C09 | 179.8° | 180.0° |
| N06 | C07 | C09 | N10 | 144.3° | 180.0° |
| N06 | C07 | C09 | H091 | 25.0° | 60.0° |
| N06 | C07 | C09 | H092 | 96.3° | 60.1° |
| C27 | C28 | C29 | C30 | 0.1° | 0.3° |
| C27 | C28 | C29 | H28 | 180.0° | 179.7° |
| C27 | C28 | C29 | H29 | 179.8° | 179.7° |
| O17 | C16 | C14 | CL1 | 0.1° | 0.3° |
| O17 | C16 | C14 | N10 | 179.5° | 180.0° |
| O17 | C16 | N10 | C09 | 2.2° | 0.0° |
| O17 | C16 | C14 | C13 | 179.1° | 180.0° |
| O17 | C16 | N10 | N11 | 179.0° | 180.0° |
| O08 | C07 | C09 | N10 | 35.5° | 0.0° |
| O08 | C07 | C09 | H091 | 154.8° | 120.0° |
| O08 | C07 | C09 | H092 | 83.8° | 119.9° |
| O08 | C07 | N06 | H06 | 179.9° | 175.0° |
| C07 | C09 | N10 | C16 | 91.6° | 90.0° |
| C07 | C09 | N10 | H091 | 119.3° | 120.0° |
| C07 | C09 | N10 | H092 | 119.3° | 120.0° |
| C07 | C09 | N10 | N11 | 85.5° | 90.0° |
| C07 | C09 | H091 | H092 | 122.0° | 120.1° |
| C09 | C07 | N06 | H06 | 0.1° | 5.0° |
| C30 | C29 | C28 | H29 | 180.0° | 180.0° |
| C30 | C29 | C28 | H28 | 179.9° | 180.0° |
| C29 | C28 | C27 | H27 | 179.8° | 180.0° |
| C28 | C29 | C30 | H30 | 179.8° | 180.0° |
| CL1 | C14 | C16 | C13 | 179.2° | 179.7° |
| CL1 | C14 | C16 | N10 | 179.4° | 179.7° |
| CL1 | C14 | C13 | C12 | 179.3° | 179.7° |
| CL1 | C14 | C13 | H2 | 0.7° | 0.3° |
| C14 | C16 | N10 | C09 | 178.4° | 180.0° |
| C14 | C16 | N10 | N11 | 1.5° | 0.0° |
| C16 | C14 | C13 | C12 | 1.5° | 0.1° |
| C16 | C14 | C13 | H2 | 178.4° | 180.0° |
| C16 | N10 | C09 | N11 | 177.1° | 180.0° |
| N10 | C16 | C14 | C13 | 1.5° | 0.0° |
| C16 | N10 | N11 | C12 | 1.8° | 0.1° |
| C16 | N10 | C09 | H091 | 27.7° | 30.0° |
| C16 | N10 | C09 | H092 | 149.1° | 150.0° |
| C09 | N10 | N11 | C12 | 178.8° | 179.9° |
| N10 | C09 | H091 | H092 | 122.0° | 120.0° |
| C14 | C13 | C12 | H2 | 180.0° | 179.9° |
| C14 | C13 | C12 | N11 | 1.8° | 0.1° |
| C14 | C13 | C12 | H12 | 178.1° | 180.0° |
| N10 | N11 | C12 | C13 | 1.9° | 0.1° |
| N11 | N10 | C09 | H091 | 155.2° | 150.0° |
| N11 | N10 | C09 | H092 | 33.8° | 30.0° |
| N10 | N11 | C12 | H12 | 178.1° | 180.0° |
| C13 | C12 | N11 | H12 | 180.0° | 179.9° |
| N11 | C12 | C13 | H2 | 178.1° | 180.0° |
| H28 | C28 | C27 | H27 | 0.2° | 0.3° |
| H28 | C28 | C29 | H29 | 0.2° | 0.0° |
| H013 | C01 | H011 | H012 | 120.0° | 120.0° |
| H03 | C03 | C04 | H04 | 0.1° | 0.0° |
| H12 | C12 | C13 | H2 | 1.9° | 0.0° |
| H231 | C23 | C25 | H252 | 139.3° | 60.0° |
| H231 | C23 | C25 | H251 | 100.8° | 180.0° |
| H231 | C23 | N23 | H23 | 111.4° | 137.1° |
| H232 | C23 | C25 | H252 | 20.1° | 179.9° |
| H232 | C23 | C25 | H251 | 140.0° | 60.1° |
| H232 | C23 | N23 | H23 | 7.7° | 102.9° |
| H29 | C29 | C30 | H30 | 0.2° | 0.0° |
