YGW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | S24 | sing | 1.81Å | 1.81Å | |
| O27 | S24 | doub | 1.42Å | 1.67Å | |
| O28 | C14 | doub | 1.21Å | 1.18Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | N10 | sing | 1.47Å | 1.37Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C14 | C13 | sing | 1.51Å | 1.54Å | |
| C15 | O16 | sing | 1.43Å | 1.39Å | |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.37Å | Aromatic |
| S24 | O26 | doub | 1.42Å | 1.44Å | |
| S24 | N23 | sing | 1.66Å | 1.72Å | |
| C13 | N10 | sing | 1.47Å | 1.30Å | |
| C12 | N07 | sing | 1.47Å | 1.45Å | |
| N10 | C09 | sing | 1.47Å | 1.40Å | |
| C17 | O16 | sing | 1.36Å | 1.39Å | |
| C17 | C22 | doub | 1.39Å | 1.36Å | Aromatic |
| C20 | N23 | sing | 1.40Å | 1.45Å | |
| C20 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
| C09 | C08 | sing | 1.53Å | 1.53Å | |
| C02 | C01 | doub | 1.38Å | 1.36Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.35Å | Aromatic |
| C01 | C06 | sing | 1.39Å | 1.37Å | Aromatic |
| F30 | C03 | sing | 1.35Å | 1.34Å | |
| C03 | C04 | doub | 1.39Å | 1.37Å | Aromatic |
| C06 | N07 | sing | 1.40Å | 1.43Å | |
| C06 | C05 | doub | 1.39Å | 1.36Å | Aromatic |
| N07 | C08 | sing | 1.47Å | 1.46Å | |
| C04 | C05 | sing | 1.38Å | 1.35Å | Aromatic |
| C04 | F29 | sing | 1.35Å | 1.36Å | |
| C22 | C21 | sing | 1.38Å | 1.37Å | Aromatic |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.08Å | 1.08Å | |
| C05 | H3 | sing | 1.08Å | 1.08Å | |
| C08 | H4 | sing | 1.09Å | 1.10Å | |
| C08 | H5 | sing | 1.09Å | 1.10Å | |
| C09 | H6 | sing | 1.09Å | 1.10Å | |
| C09 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H19 | sing | 1.08Å | 1.08Å | |
| C22 | H20 | sing | 1.08Å | 1.08Å | |
| N23 | H21 | sing | 0.97Å | 1.00Å | |
| C25 | H22 | sing | 1.09Å | 1.10Å | |
| C25 | H23 | sing | 1.09Å | 1.10Å | |
| C25 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C25 | S24 | O27 | 82.7° | 110.6° |
| C25 | S24 | O26 | 107.3° | 110.5° |
| C25 | S24 | N23 | 139.0° | 104.4° |
| S24 | C25 | H22 | 109.5° | 109.4° |
| S24 | C25 | H23 | 109.5° | 109.4° |
| S24 | C25 | H24 | 109.4° | 109.5° |
| O27 | S24 | O26 | 111.6° | 121.0° |
| O27 | S24 | N23 | 92.1° | 104.3° |
| O28 | C14 | C15 | 116.6° | 120.0° |
| O28 | C14 | C13 | 124.2° | 120.0° |
| C12 | C11 | N10 | 107.7° | 109.4° |
| C11 | C12 | N07 | 115.3° | 109.3° |
| C12 | C11 | H9 | 109.9° | 109.5° |
| C12 | C11 | H10 | 109.9° | 109.4° |
| C11 | C12 | H11 | 108.0° | 109.5° |
| C11 | C12 | H12 | 108.0° | 109.5° |
| C11 | N10 | C13 | 112.9° | 111.1° |
| C11 | N10 | C09 | 107.4° | 110.9° |
| N10 | C11 | H9 | 109.9° | 109.6° |
| N10 | C11 | H10 | 109.9° | 109.5° |
| C15 | C14 | C13 | 119.1° | 120.0° |
| C14 | C15 | O16 | 109.0° | 109.5° |
| C14 | C15 | H15 | 109.6° | 109.6° |
| C14 | C15 | H16 | 109.6° | 109.4° |
| C14 | C13 | N10 | 114.1° | 109.5° |
| C14 | C13 | H13 | 108.3° | 109.5° |
| C14 | C13 | H14 | 108.3° | 109.5° |
| C15 | O16 | C17 | 113.2° | 117.0° |
| O16 | C15 | H15 | 109.6° | 109.5° |
| O16 | C15 | H16 | 109.6° | 109.4° |
| C19 | C18 | C17 | 119.9° | 120.0° |
| C18 | C19 | C20 | 118.8° | 119.9° |
| C19 | C18 | H17 | 120.0° | 119.9° |
| C18 | C19 | H18 | 120.6° | 120.0° |
| C18 | C17 | O16 | 122.2° | 120.0° |
| C18 | C17 | C22 | 121.2° | 120.1° |
| C17 | C18 | H17 | 120.1° | 120.1° |
| C19 | C20 | N23 | 121.5° | 120.0° |
| C19 | C20 | C21 | 120.6° | 120.0° |
| C20 | C19 | H18 | 120.6° | 120.0° |
| O26 | S24 | N23 | 112.3° | 104.2° |
| S24 | N23 | C20 | 128.0° | 120.0° |
| S24 | N23 | H21 | 104.7° | 120.0° |
| C13 | N10 | C09 | 113.2° | 111.0° |
| N10 | C13 | H13 | 108.3° | 109.5° |
| N10 | C13 | H14 | 108.3° | 109.4° |
| C12 | N07 | C06 | 115.8° | 111.0° |
| C12 | N07 | C08 | 118.0° | 110.9° |
| N07 | C12 | H11 | 108.0° | 109.5° |
| N07 | C12 | H12 | 108.0° | 109.5° |
| N10 | C09 | C08 | 110.7° | 109.4° |
| N10 | C09 | H6 | 109.2° | 109.5° |
| N10 | C09 | H7 | 109.2° | 109.5° |
| O16 | C17 | C22 | 116.6° | 120.0° |
| C17 | C22 | C21 | 119.0° | 120.0° |
| C17 | C22 | H20 | 120.5° | 120.0° |
| N23 | C20 | C21 | 117.9° | 120.0° |
| C20 | N23 | H21 | 104.7° | 120.0° |
| C20 | C21 | C22 | 120.4° | 120.0° |
| C20 | C21 | H19 | 119.8° | 120.0° |
| C09 | C08 | N07 | 110.6° | 109.3° |
| C09 | C08 | H4 | 109.2° | 109.5° |
| C09 | C08 | H5 | 109.2° | 109.5° |
| C08 | C09 | H6 | 109.2° | 109.4° |
| C08 | C09 | H7 | 109.2° | 109.5° |
| C01 | C02 | C03 | 118.0° | 120.1° |
| C02 | C01 | C06 | 119.4° | 120.0° |
| C02 | C01 | H1 | 120.3° | 120.0° |
| C01 | C02 | H2 | 121.0° | 119.9° |
| C02 | C03 | F30 | 117.9° | 119.9° |
| C02 | C03 | C04 | 122.0° | 120.1° |
| C03 | C02 | H2 | 121.0° | 120.0° |
| C01 | C06 | N07 | 117.4° | 120.0° |
| C01 | C06 | C05 | 122.9° | 119.9° |
| C06 | C01 | H1 | 120.3° | 120.0° |
| F30 | C03 | C04 | 120.1° | 119.9° |
| C03 | C04 | C05 | 120.4° | 120.0° |
| C03 | C04 | F29 | 120.7° | 120.0° |
| N07 | C06 | C05 | 119.8° | 120.1° |
| C06 | N07 | C08 | 124.0° | 110.9° |
| C06 | C05 | C04 | 117.3° | 119.9° |
| C06 | C05 | H3 | 121.4° | 120.0° |
| N07 | C08 | H4 | 109.2° | 109.5° |
| N07 | C08 | H5 | 109.2° | 109.5° |
| C05 | C04 | F29 | 118.9° | 120.0° |
| C04 | C05 | H3 | 121.3° | 120.0° |
| C22 | C21 | H19 | 119.8° | 120.0° |
| C21 | C22 | H20 | 120.5° | 120.0° |
| H4 | C08 | H5 | 109.4° | 109.6° |
| H6 | C09 | H7 | 109.4° | 109.5° |
| H9 | C11 | H10 | 109.5° | 109.5° |
| H11 | C12 | H12 | 109.5° | 109.5° |
| H13 | C13 | H14 | 109.5° | 109.5° |
| H15 | C15 | H16 | 109.5° | 109.4° |
| H22 | C25 | H23 | 109.5° | 109.5° |
| H22 | C25 | H24 | 109.5° | 109.5° |
| H23 | C25 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C25 | S24 | O27 | O26 | 105.8° | 131.5° |
| C25 | S24 | O27 | N23 | 139.2° | 111.7° |
| C25 | S24 | O26 | N23 | 169.3° | 111.7° |
| C25 | S24 | N23 | C20 | 93.6° | 63.5° |
| C25 | S24 | N23 | H21 | 143.9° | 116.5° |
| S24 | C25 | H22 | H23 | 120.0° | 119.9° |
| S24 | C25 | H22 | H24 | 120.0° | 120.0° |
| S24 | C25 | H23 | H24 | 120.0° | 120.0° |
| O27 | S24 | O26 | N23 | 101.8° | 116.8° |
| O27 | S24 | N23 | C20 | 12.3° | 52.7° |
| O27 | S24 | N23 | H21 | 134.7° | 127.4° |
| O27 | S24 | C25 | H22 | 180.0° | 72.1° |
| O27 | S24 | C25 | H23 | 60.0° | 47.8° |
| O27 | S24 | C25 | H24 | 60.0° | 167.8° |
| O28 | C14 | C15 | C13 | 176.4° | 179.9° |
| O28 | C14 | C15 | O16 | 140.5° | 0.1° |
| O28 | C14 | C13 | N10 | 31.1° | 0.1° |
| O28 | C14 | C13 | H13 | 89.6° | 120.0° |
| O28 | C14 | C13 | H14 | 151.8° | 120.0° |
| O28 | C14 | C15 | H15 | 99.6° | 120.0° |
| O28 | C14 | C15 | H16 | 20.5° | 120.0° |
| C12 | C11 | N10 | H9 | 119.7° | 120.0° |
| C12 | C11 | N10 | H10 | 119.7° | 119.9° |
| C12 | C11 | N10 | C13 | 164.6° | 64.5° |
| C11 | C12 | N07 | H11 | 120.8° | 120.0° |
| C11 | C12 | N07 | H12 | 120.9° | 120.0° |
| C12 | C11 | N10 | C09 | 69.9° | 59.4° |
| C11 | C12 | N07 | C06 | 135.6° | 176.8° |
| C11 | C12 | N07 | C08 | 28.3° | 59.4° |
| C12 | C11 | H9 | H10 | 120.8° | 119.9° |
| C11 | C12 | H11 | H12 | 117.3° | 120.1° |
| C11 | N10 | C13 | C14 | 63.7° | 66.2° |
| C11 | N10 | C13 | C09 | 122.3° | 123.8° |
| N10 | C11 | C12 | N07 | 48.2° | 58.5° |
| C11 | N10 | C09 | C08 | 72.5° | 59.4° |
| C11 | N10 | C09 | H6 | 47.7° | 60.6° |
| C11 | N10 | C09 | H7 | 167.3° | 179.3° |
| N10 | C11 | H9 | H10 | 120.8° | 120.1° |
| N10 | C11 | C12 | H11 | 72.6° | 61.5° |
| N10 | C11 | C12 | H12 | 169.1° | 178.4° |
| C11 | N10 | C13 | H13 | 57.0° | 173.8° |
| C11 | N10 | C13 | H14 | 175.6° | 53.8° |
| C14 | C15 | O16 | H15 | 120.0° | 120.1° |
| C14 | C15 | O16 | H16 | 119.9° | 119.9° |
| C15 | C14 | C13 | N10 | 152.8° | 180.0° |
| C14 | C15 | O16 | C17 | 162.6° | 179.9° |
| C15 | C14 | C13 | H13 | 86.5° | 59.9° |
| C15 | C14 | C13 | H14 | 32.2° | 60.1° |
| C14 | C15 | H15 | H16 | 120.2° | 120.0° |
| C13 | C14 | C15 | O16 | 43.2° | 180.0° |
| C14 | C13 | N10 | H13 | 120.7° | 120.1° |
| C14 | C13 | N10 | H14 | 120.7° | 119.9° |
| C14 | C13 | N10 | C09 | 174.0° | 170.0° |
| C14 | C13 | H13 | H14 | 117.9° | 120.0° |
| C13 | C14 | C15 | H15 | 76.8° | 59.9° |
| C13 | C14 | C15 | H16 | 163.1° | 60.1° |
| C15 | O16 | C17 | C18 | 6.0° | 0.3° |
| C15 | O16 | C17 | C22 | 173.2° | 180.0° |
| O16 | C15 | H15 | H16 | 120.2° | 119.9° |
| C19 | C18 | C17 | H17 | 180.0° | 180.0° |
| C18 | C19 | C20 | H18 | 180.0° | 180.0° |
| C19 | C18 | C17 | O16 | 179.1° | 180.0° |
| C19 | C18 | C17 | C22 | 1.7° | 0.3° |
| C18 | C19 | C20 | N23 | 179.3° | 180.0° |
| C18 | C19 | C20 | C21 | 2.6° | 0.0° |
| C17 | C18 | C19 | C20 | 2.8° | 0.0° |
| C18 | C17 | O16 | C22 | 179.2° | 179.8° |
| C18 | C17 | C22 | C21 | 0.4° | 0.5° |
| C17 | C18 | C19 | H18 | 177.2° | 180.0° |
| C18 | C17 | C22 | H20 | 179.6° | 179.7° |
| C19 | C20 | N23 | S24 | 62.9° | 104.8° |
| C19 | C20 | N23 | C21 | 176.7° | 180.0° |
| C19 | C20 | C21 | C22 | 1.4° | 0.3° |
| C20 | C19 | C18 | H17 | 177.2° | 180.0° |
| C19 | C20 | C21 | H19 | 178.6° | 180.0° |
| C19 | C20 | N23 | H21 | 174.6° | 75.2° |
| O26 | S24 | N23 | C20 | 102.1° | 179.5° |
| O26 | S24 | N23 | H21 | 20.4° | 0.5° |
| O26 | S24 | C25 | H22 | 69.6° | 64.6° |
| O26 | S24 | C25 | H23 | 50.4° | 175.4° |
| O26 | S24 | C25 | H24 | 170.4° | 55.4° |
| S24 | N23 | C20 | H21 | 122.5° | 180.0° |
| S24 | N23 | C20 | C21 | 120.4° | 75.2° |
| N23 | S24 | C25 | H22 | 95.2° | 176.2° |
| N23 | S24 | C25 | H23 | 144.8° | 63.8° |
| N23 | S24 | C25 | H24 | 24.8° | 56.2° |
| C13 | N10 | C09 | C08 | 162.2° | 64.6° |
| C13 | N10 | C09 | H6 | 77.6° | 175.5° |
| C13 | N10 | C09 | H7 | 42.0° | 55.4° |
| C13 | N10 | C11 | H9 | 75.7° | 175.5° |
| C13 | N10 | C11 | H10 | 44.9° | 55.4° |
| N10 | C13 | H13 | H14 | 117.9° | 119.9° |
| C12 | N07 | C08 | C09 | 27.4° | 59.3° |
| C12 | N07 | C06 | C01 | 40.7° | 56.2° |
| C12 | N07 | C06 | C08 | 162.8° | 123.8° |
| C12 | N07 | C06 | C05 | 140.3° | 123.4° |
| C12 | N07 | C08 | H4 | 147.6° | 179.3° |
| C12 | N07 | C08 | H5 | 92.8° | 60.6° |
| N07 | C12 | C11 | H9 | 71.5° | 61.6° |
| N07 | C12 | C11 | H10 | 167.9° | 178.4° |
| N07 | C12 | H11 | H12 | 117.4° | 120.1° |
| N10 | C09 | C08 | H6 | 120.2° | 120.0° |
| N10 | C09 | C08 | H7 | 120.2° | 120.0° |
| N10 | C09 | C08 | N07 | 48.2° | 58.4° |
| N10 | C09 | C08 | H4 | 168.3° | 178.3° |
| N10 | C09 | C08 | H5 | 72.0° | 61.5° |
| N10 | C09 | H6 | H7 | 119.4° | 120.1° |
| C09 | N10 | C11 | H9 | 49.8° | 60.6° |
| C09 | N10 | C11 | H10 | 170.4° | 179.3° |
| C09 | N10 | C13 | H13 | 65.3° | 50.0° |
| C09 | N10 | C13 | H14 | 53.3° | 70.0° |
| O16 | C17 | C22 | C21 | 179.6° | 179.7° |
| C17 | O16 | C15 | H15 | 42.7° | 59.9° |
| C17 | O16 | C15 | H16 | 77.4° | 60.0° |
| O16 | C17 | C18 | H17 | 0.9° | 0.0° |
| O16 | C17 | C22 | H20 | 0.4° | 0.0° |
| C17 | C22 | C21 | C20 | 0.2° | 0.6° |
| C17 | C22 | C21 | H20 | 180.0° | 179.7° |
| C22 | C17 | C18 | H17 | 178.3° | 179.8° |
| C17 | C22 | C21 | H19 | 179.8° | 179.8° |
| N23 | C20 | C21 | C22 | 178.1° | 179.7° |
| N23 | C20 | C19 | H18 | 0.7° | 0.0° |
| N23 | C20 | C21 | H19 | 1.9° | 0.0° |
| C20 | C21 | C22 | H19 | 180.0° | 179.7° |
| C21 | C20 | C19 | H18 | 177.4° | 180.0° |
| C20 | C21 | C22 | H20 | 179.8° | 179.7° |
| C21 | C20 | N23 | H21 | 2.1° | 104.8° |
| C09 | C08 | N07 | C06 | 135.1° | 176.8° |
| C09 | C08 | N07 | H4 | 120.2° | 119.9° |
| C09 | C08 | N07 | H5 | 120.2° | 119.9° |
| C09 | C08 | H4 | H5 | 119.5° | 120.1° |
| C08 | C09 | H6 | H7 | 119.4° | 120.0° |
| C01 | C02 | C03 | H2 | 180.0° | 180.0° |
| C02 | C01 | C06 | H1 | 180.0° | 179.7° |
| C01 | C02 | C03 | F30 | 179.7° | 180.0° |
| C01 | C02 | C03 | C04 | 0.4° | 0.0° |
| C02 | C01 | C06 | N07 | 179.8° | 179.7° |
| C02 | C01 | C06 | C05 | 1.2° | 0.0° |
| C03 | C02 | C01 | C06 | 0.8° | 0.0° |
| C02 | C03 | F30 | C04 | 179.4° | 180.0° |
| C02 | C03 | C04 | C05 | 0.3° | 0.0° |
| C02 | C03 | C04 | F29 | 177.6° | 180.0° |
| C03 | C02 | C01 | H1 | 179.2° | 179.8° |
| C01 | C06 | N07 | C05 | 179.0° | 179.6° |
| C01 | C06 | N07 | C08 | 156.5° | 180.0° |
| C01 | C06 | C05 | C04 | 1.1° | 0.1° |
| C06 | C01 | C02 | H2 | 179.2° | 180.0° |
| C01 | C06 | C05 | H3 | 178.9° | 179.9° |
| F30 | C03 | C04 | C05 | 179.7° | 180.0° |
| F30 | C03 | C04 | F29 | 1.7° | 0.0° |
| F30 | C03 | C02 | H2 | 0.2° | 0.0° |
| C03 | C04 | C05 | C06 | 0.6° | 0.1° |
| C03 | C04 | C05 | F29 | 178.0° | 180.0° |
| C04 | C03 | C02 | H2 | 179.6° | 180.0° |
| C03 | C04 | C05 | H3 | 179.4° | 179.9° |
| N07 | C06 | C05 | C04 | 180.0° | 179.7° |
| N07 | C06 | C01 | H1 | 0.2° | 0.1° |
| N07 | C06 | C05 | H3 | 0.0° | 0.4° |
| C06 | N07 | C08 | H4 | 14.9° | 56.9° |
| C06 | N07 | C08 | H5 | 104.7° | 63.3° |
| C06 | N07 | C12 | H11 | 103.6° | 63.2° |
| C06 | N07 | C12 | H12 | 14.7° | 56.9° |
| C05 | C06 | N07 | C08 | 22.5° | 0.3° |
| C06 | C05 | C04 | H3 | 180.0° | 179.8° |
| C06 | C05 | C04 | F29 | 177.3° | 179.9° |
| C05 | C06 | C01 | H1 | 178.7° | 179.7° |
| N07 | C08 | H4 | H5 | 119.5° | 120.1° |
| N07 | C08 | C09 | H6 | 72.0° | 61.6° |
| N07 | C08 | C09 | H7 | 168.4° | 178.4° |
| C08 | N07 | C12 | H11 | 92.6° | 60.6° |
| C08 | N07 | C12 | H12 | 149.1° | 179.3° |
| F29 | C04 | C05 | H3 | 2.7° | 0.1° |
| H1 | C01 | C02 | H2 | 0.9° | 0.3° |
| H4 | C08 | C09 | H6 | 48.1° | 58.4° |
| H4 | C08 | C09 | H7 | 71.4° | 61.7° |
| H5 | C08 | C09 | H6 | 167.8° | 178.5° |
| H5 | C08 | C09 | H7 | 48.2° | 58.4° |
| H9 | C11 | C12 | H11 | 167.7° | 178.4° |
| H9 | C11 | C12 | H12 | 49.4° | 58.3° |
| H10 | C11 | C12 | H11 | 47.1° | 58.4° |
| H10 | C11 | C12 | H12 | 71.2° | 61.7° |
| H17 | C18 | C19 | H18 | 2.8° | 0.0° |
| H19 | C21 | C22 | H20 | 0.2° | 0.0° |
| H22 | C25 | H23 | H24 | 120.0° | 120.1° |
