YYJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C1 | O1 | sing | 1.43Å | 1.47Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.54Å | 1.51Å | |
| C2 | O2 | sing | 1.43Å | 1.45Å | |
| C2 | O5 | sing | 1.44Å | 1.45Å | |
| C3 | C4 | sing | 1.55Å | 1.50Å | |
| C3 | O3 | sing | 1.43Å | 1.40Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.55Å | 1.50Å | |
| C4 | O4 | sing | 1.43Å | 1.42Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | O5 | sing | 1.44Å | 1.45Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | O6 | sing | 1.43Å | 1.46Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| O1 | S1 | sing | 1.52Å | 1.46Å | |
| O1S1 | S1 | sing | 1.52Å | 1.44Å | |
| O1S1 | H1S1 | sing | 0.97Å | 0.95Å | |
| O1S3 | H1S3 | sing | 0.97Å | 0.95Å | |
| O1S3 | S3 | sing | 1.52Å | 1.44Å | |
| O1S4 | S4 | sing | 1.52Å | 1.46Å | |
| O1S4 | H1S4 | sing | 0.97Å | 0.95Å | |
| O1S6 | H1S6 | sing | 0.97Å | 0.95Å | |
| O1S6 | S6 | sing | 1.52Å | 1.43Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O2S1 | S1 | doub | 1.42Å | 1.46Å | |
| O2S3 | S3 | doub | 1.42Å | 1.44Å | |
| O2S4 | S4 | doub | 1.42Å | 1.46Å | |
| O2S6 | S6 | doub | 1.42Å | 1.45Å | |
| O3 | S3 | sing | 1.52Å | 1.39Å | |
| O3S1 | S1 | doub | 1.42Å | 1.45Å | |
| O3S3 | S3 | doub | 1.42Å | 1.44Å | |
| O3S4 | S4 | doub | 1.42Å | 1.45Å | |
| O3S6 | S6 | doub | 1.42Å | 1.44Å | |
| O4 | S4 | sing | 1.52Å | 1.45Å | |
| O6 | S6 | sing | 1.52Å | 1.46Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O1 | 112.9° | 109.5° |
| C2 | C1 | H11 | 108.6° | 109.5° |
| C2 | C1 | H12 | 108.6° | 109.5° |
| C1 | C2 | C3 | 108.7° | 109.9° |
| C1 | C2 | O2 | 110.9° | 109.9° |
| C1 | C2 | O5 | 109.6° | 109.9° |
| O1 | C1 | H11 | 108.6° | 109.4° |
| O1 | C1 | H12 | 108.6° | 109.5° |
| C1 | O1 | S1 | 119.4° | 114.0° |
| H11 | C1 | H12 | 109.5° | 109.4° |
| C3 | C2 | O2 | 112.6° | 109.9° |
| C3 | C2 | O5 | 104.1° | 107.3° |
| C2 | C3 | C4 | 107.4° | 104.2° |
| C2 | C3 | O3 | 109.3° | 110.5° |
| C2 | C3 | H3 | 112.9° | 110.5° |
| O2 | C2 | O5 | 110.7° | 110.0° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C2 | O5 | C5 | 112.5° | 107.0° |
| C4 | C3 | O3 | 98.1° | 110.4° |
| C4 | C3 | H3 | 113.1° | 110.5° |
| C3 | C4 | C5 | 108.1° | 102.1° |
| C3 | C4 | O4 | 110.0° | 110.9° |
| C3 | C4 | H4 | 106.9° | 111.0° |
| O3 | C3 | H3 | 114.8° | 110.6° |
| C3 | O3 | S3 | 116.0° | 113.9° |
| C5 | C4 | O4 | 116.8° | 110.9° |
| C5 | C4 | H4 | 106.9° | 110.9° |
| C4 | C5 | C6 | 109.4° | 110.6° |
| C4 | C5 | O5 | 104.6° | 103.5° |
| C4 | C5 | H5 | 111.2° | 110.6° |
| O4 | C4 | H4 | 107.8° | 110.8° |
| C4 | O4 | S4 | 110.2° | 114.0° |
| C6 | C5 | O5 | 109.0° | 110.6° |
| C6 | C5 | H5 | 110.5° | 110.6° |
| C5 | C6 | O6 | 114.6° | 109.5° |
| C5 | C6 | H61 | 108.2° | 109.5° |
| C5 | C6 | H62 | 108.2° | 109.5° |
| O5 | C5 | H5 | 111.9° | 110.8° |
| O6 | C6 | H61 | 108.2° | 109.4° |
| O6 | C6 | H62 | 108.2° | 109.4° |
| C6 | O6 | S6 | 123.8° | 114.0° |
| H61 | C6 | H62 | 109.5° | 109.5° |
| O1 | S1 | O1S1 | 108.5° | 107.2° |
| O1 | S1 | O2S1 | 112.0° | 106.4° |
| O1 | S1 | O3S1 | 108.2° | 106.4° |
| S1 | O1S1 | H1S1 | 109.5° | 114.0° |
| O1S1 | S1 | O2S1 | 106.8° | 106.4° |
| O1S1 | S1 | O3S1 | 109.2° | 106.3° |
| H1S3 | O1S3 | S3 | 109.5° | 114.0° |
| O1S3 | S3 | O2S3 | 109.6° | 106.4° |
| O1S3 | S3 | O3 | 107.8° | 107.2° |
| O1S3 | S3 | O3S3 | 113.1° | 106.4° |
| S4 | O1S4 | H1S4 | 109.5° | 114.1° |
| O1S4 | S4 | O2S4 | 110.5° | 106.4° |
| O1S4 | S4 | O3S4 | 106.3° | 106.4° |
| O1S4 | S4 | O4 | 110.6° | 107.3° |
| H1S6 | O1S6 | S6 | 109.5° | 114.0° |
| O1S6 | S6 | O2S6 | 106.5° | 106.4° |
| O1S6 | S6 | O3S6 | 107.8° | 106.4° |
| O1S6 | S6 | O6 | 110.4° | 107.2° |
| O2S1 | S1 | O3S1 | 112.0° | 123.1° |
| O2S3 | S3 | O3 | 109.6° | 106.4° |
| O2S3 | S3 | O3S3 | 107.4° | 123.2° |
| O2S4 | S4 | O3S4 | 110.6° | 123.1° |
| O2S4 | S4 | O4 | 109.4° | 106.4° |
| O2S6 | S6 | O3S6 | 111.9° | 123.1° |
| O2S6 | S6 | O6 | 108.1° | 106.4° |
| O3 | S3 | O3S3 | 109.4° | 106.4° |
| O3S4 | S4 | O4 | 109.4° | 106.4° |
| O3S6 | S6 | O6 | 112.1° | 106.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O1 | H11 | 120.5° | 120.0° |
| C2 | C1 | O1 | H12 | 120.5° | 120.1° |
| C2 | C1 | H11 | H12 | 118.4° | 120.0° |
| C1 | C2 | C3 | O2 | 123.2° | 121.0° |
| C1 | C2 | C3 | O5 | 116.7° | 119.4° |
| C1 | C2 | O2 | O5 | 121.9° | 121.1° |
| C1 | C2 | C3 | C4 | 129.2° | 117.4° |
| C1 | C2 | C3 | O3 | 125.3° | 124.0° |
| C1 | C2 | C3 | H3 | 3.8° | 1.3° |
| C1 | C2 | O5 | C5 | 134.9° | 92.9° |
| C2 | C1 | O1 | S1 | 95.4° | 180.0° |
| C1 | C2 | O2 | HO2 | 72.8° | 59.3° |
| O1 | C1 | H11 | H12 | 118.4° | 119.9° |
| O1 | C1 | C2 | C3 | 58.5° | 180.0° |
| O1 | C1 | C2 | O2 | 65.8° | 58.9° |
| O1 | C1 | C2 | O5 | 171.7° | 62.2° |
| C1 | O1 | S1 | O1S1 | 49.6° | 75.0° |
| C1 | O1 | S1 | O2S1 | 167.3° | 171.5° |
| C1 | O1 | S1 | O3S1 | 68.7° | 38.5° |
| H11 | C1 | C2 | C3 | 62.1° | 60.0° |
| H11 | C1 | C2 | O2 | 173.7° | 61.0° |
| H11 | C1 | C2 | O5 | 51.1° | 177.8° |
| H11 | C1 | O1 | S1 | 144.1° | 60.0° |
| H12 | C1 | C2 | C3 | 179.0° | 59.9° |
| H12 | C1 | C2 | O2 | 54.7° | 179.0° |
| H12 | C1 | C2 | O5 | 67.9° | 57.9° |
| H12 | C1 | O1 | S1 | 25.1° | 59.9° |
| C3 | C2 | O2 | O5 | 116.1° | 117.9° |
| C2 | C3 | C4 | O3 | 113.2° | 118.6° |
| C2 | C3 | C4 | H3 | 125.3° | 118.7° |
| C2 | C3 | O3 | H3 | 128.1° | 122.6° |
| C2 | C3 | C4 | C5 | 2.7° | 20.9° |
| C2 | C3 | C4 | O4 | 131.2° | 139.1° |
| C2 | C3 | C4 | H4 | 112.1° | 97.3° |
| C3 | C2 | O5 | C5 | 18.8° | 26.5° |
| C3 | C2 | O2 | HO2 | 49.2° | 179.7° |
| C2 | C3 | O3 | S3 | 87.4° | 96.5° |
| O2 | C2 | C3 | C4 | 107.6° | 121.6° |
| O2 | C2 | C3 | O3 | 2.1° | 3.0° |
| O2 | C2 | C3 | H3 | 127.0° | 119.7° |
| O2 | C2 | O5 | C5 | 102.5° | 146.1° |
| O5 | C2 | C3 | C4 | 12.5° | 2.0° |
| O5 | C2 | C3 | O3 | 118.0° | 116.6° |
| O5 | C2 | C3 | H3 | 112.9° | 120.7° |
| C2 | O5 | C5 | C4 | 17.2° | 40.1° |
| C2 | O5 | C5 | C6 | 99.8° | 158.5° |
| C2 | O5 | C5 | H5 | 137.7° | 78.5° |
| O5 | C2 | O2 | HO2 | 165.4° | 61.8° |
| C4 | C3 | O3 | H3 | 120.2° | 122.6° |
| C3 | C4 | C5 | O4 | 124.6° | 118.2° |
| C3 | C4 | C5 | H4 | 114.7° | 118.2° |
| C3 | C4 | O4 | H4 | 116.1° | 123.7° |
| C3 | C4 | C5 | C6 | 108.4° | 155.5° |
| C3 | C4 | C5 | O5 | 8.3° | 37.1° |
| C3 | C4 | C5 | H5 | 129.3° | 81.6° |
| C4 | C3 | O3 | S3 | 160.8° | 148.8° |
| C3 | C4 | O4 | S4 | 72.9° | 97.4° |
| O3 | C3 | C4 | C5 | 115.9° | 139.6° |
| O3 | C3 | C4 | O4 | 115.5° | 102.3° |
| O3 | C3 | C4 | H4 | 1.2° | 21.3° |
| C3 | O3 | S3 | O1S3 | 60.0° | 75.0° |
| C3 | O3 | S3 | O2S3 | 179.2° | 171.5° |
| C3 | O3 | S3 | O3S3 | 63.4° | 38.6° |
| H3 | C3 | C4 | C5 | 122.6° | 97.8° |
| H3 | C3 | C4 | O4 | 5.9° | 20.4° |
| H3 | C3 | C4 | H4 | 122.6° | 144.0° |
| H3 | C3 | O3 | S3 | 40.6° | 26.2° |
| C5 | C4 | O4 | H4 | 120.2° | 123.6° |
| C4 | C5 | C6 | O5 | 113.9° | 114.0° |
| C4 | C5 | C6 | H5 | 122.8° | 122.9° |
| C4 | C5 | O5 | H5 | 120.5° | 118.6° |
| C4 | C5 | C6 | O6 | 61.6° | 174.9° |
| C4 | C5 | C6 | H61 | 59.2° | 55.0° |
| C4 | C5 | C6 | H62 | 177.7° | 65.1° |
| C5 | C4 | O4 | S4 | 163.5° | 149.9° |
| O4 | C4 | C5 | C6 | 127.1° | 86.3° |
| O4 | C4 | C5 | O5 | 116.3° | 155.2° |
| O4 | C4 | C5 | H5 | 4.7° | 36.5° |
| C4 | O4 | S4 | O1S4 | 67.6° | 73.1° |
| C4 | O4 | S4 | O2S4 | 170.5° | 40.4° |
| C4 | O4 | S4 | O3S4 | 49.2° | 173.3° |
| H4 | C4 | C5 | C6 | 6.4° | 37.3° |
| H4 | C4 | C5 | O5 | 123.0° | 81.2° |
| H4 | C4 | C5 | H5 | 116.0° | 160.1° |
| H4 | C4 | O4 | S4 | 43.3° | 26.3° |
| C6 | C5 | O5 | H5 | 122.5° | 123.0° |
| C5 | C6 | O6 | H61 | 120.8° | 120.0° |
| C5 | C6 | O6 | H62 | 120.8° | 120.0° |
| C5 | C6 | H61 | H62 | 117.7° | 120.1° |
| C5 | C6 | O6 | S6 | 74.5° | 180.0° |
| O5 | C5 | C6 | O6 | 175.4° | 71.0° |
| O5 | C5 | C6 | H61 | 54.7° | 169.0° |
| O5 | C5 | C6 | H62 | 63.8° | 48.9° |
| H5 | C5 | C6 | O6 | 61.2° | 52.1° |
| H5 | C5 | C6 | H61 | 178.1° | 67.9° |
| H5 | C5 | C6 | H62 | 59.6° | 172.0° |
| O6 | C6 | H61 | H62 | 117.7° | 120.0° |
| C6 | O6 | S6 | O1S6 | 133.2° | 75.0° |
| C6 | O6 | S6 | O2S6 | 110.7° | 38.5° |
| C6 | O6 | S6 | O3S6 | 13.1° | 171.4° |
| H61 | C6 | O6 | S6 | 46.2° | 60.0° |
| H62 | C6 | O6 | S6 | 164.7° | 60.0° |
| O1 | S1 | O1S1 | O2S1 | 120.9° | 113.6° |
| O1 | S1 | O1S1 | O3S1 | 117.8° | 113.6° |
| O1 | S1 | O1S1 | H1S1 | 53.7° | 179.9° |
| O1 | S1 | O2S1 | O3S1 | 121.9° | 123.0° |
| O1S1 | S1 | O2S1 | O3S1 | 119.5° | 122.9° |
| H1S1 | O1S1 | S1 | O2S1 | 67.2° | 66.4° |
| H1S1 | O1S1 | S1 | O3S1 | 171.5° | 66.5° |
| H1S3 | O1S3 | S3 | O2S3 | 0.0° | 66.5° |
| H1S3 | O1S3 | S3 | O3 | 119.2° | 180.0° |
| H1S3 | O1S3 | S3 | O3S3 | 119.8° | 66.4° |
| O1S3 | S3 | O2S3 | O3 | 118.1° | 114.1° |
| O1S3 | S3 | O2S3 | O3S3 | 123.2° | 123.0° |
| O1S3 | S3 | O3 | O3S3 | 123.3° | 113.6° |
| O1S4 | S4 | O2S4 | O3S4 | 117.4° | 123.0° |
| O1S4 | S4 | O2S4 | O4 | 122.1° | 114.2° |
| O1S4 | S4 | O3S4 | O4 | 119.5° | 114.2° |
| H1S4 | O1S4 | S4 | O2S4 | 120.0° | 66.5° |
| H1S4 | O1S4 | S4 | O3S4 | 0.0° | 66.5° |
| H1S4 | O1S4 | S4 | O4 | 118.7° | 180.0° |
| H1S6 | O1S6 | S6 | O2S6 | 0.0° | 66.4° |
| H1S6 | O1S6 | S6 | O3S6 | 120.2° | 66.5° |
| H1S6 | O1S6 | S6 | O6 | 117.1° | 179.9° |
| O1S6 | S6 | O2S6 | O3S6 | 117.5° | 122.9° |
| O1S6 | S6 | O2S6 | O6 | 118.6° | 114.1° |
| O1S6 | S6 | O3S6 | O6 | 121.7° | 114.1° |
| O2S3 | S3 | O3 | O3S3 | 117.4° | 132.9° |
| O2S4 | S4 | O3S4 | O4 | 120.5° | 122.9° |
| O2S6 | S6 | O3S6 | O6 | 121.6° | 123.0° |
