WY2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C2 | sing | 1.81Å | 1.80Å | |
| S1 | C61 | sing | 1.84Å | 1.83Å | |
| C2 | C3 | sing | 1.50Å | 1.36Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| C3 | N4 | doub | 1.29Å | 1.41Å | |
| C3 | C31 | sing | 1.49Å | 1.43Å | |
| N4 | C5 | sing | 1.37Å | 1.37Å | |
| C5 | C6 | doub | 1.34Å | 1.37Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.48Å | 1.45Å | |
| C6 | C61 | sing | 1.51Å | 1.50Å | |
| C7 | O8 | doub | 1.21Å | 1.24Å | |
| C7 | O8A | sing | 1.35Å | 35.51Å | |
| O8A | H8A | sing | 0.98Å | 0.95Å | |
| C61 | C62 | sing | 1.51Å | 1.54Å | |
| C61 | H61 | sing | 1.10Å | 1.12Å | |
| C62 | C66 | doub | 1.39Å | 1.36Å | Aromatic |
| C62 | N63 | sing | 1.38Å | 1.34Å | Aromatic |
| C66 | N65 | sing | 1.36Å | 1.40Å | Aromatic |
| C66 | H66 | sing | 1.08Å | 1.10Å | |
| N65 | C64 | sing | 1.37Å | 1.37Å | Aromatic |
| N65 | C68 | sing | 1.36Å | 1.41Å | Aromatic |
| C64 | N63 | doub | 1.30Å | 1.30Å | Aromatic |
| C64 | S66 | sing | 1.76Å | 1.77Å | Aromatic |
| S66 | C67 | sing | 1.73Å | 1.79Å | Aromatic |
| C67 | C68 | doub | 1.33Å | 1.34Å | Aromatic |
| C67 | C71 | sing | 1.47Å | 1.51Å | |
| C68 | C69 | sing | 1.47Å | 1.54Å | |
| C69 | C70 | sing | 1.55Å | 1.55Å | |
| C69 | H691 | sing | 1.09Å | 1.12Å | |
| C69 | H692 | sing | 1.09Å | 1.11Å | |
| C70 | C71 | sing | 1.55Å | 1.55Å | |
| C70 | H701 | sing | 1.10Å | 1.12Å | |
| C70 | H702 | sing | 1.10Å | 1.11Å | |
| C71 | H711 | sing | 1.09Å | 1.11Å | |
| C71 | H712 | sing | 1.09Å | 1.11Å | |
| C31 | O32 | doub | 1.20Å | 1.22Å | |
| C31 | O33 | sing | 1.34Å | 1.35Å | |
| O33 | H33 | sing | 0.98Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | S1 | C61 | 107.7° | 102.1° |
| S1 | C2 | C3 | 124.1° | 107.1° |
| S1 | C2 | H21 | 107.0° | 112.1° |
| S1 | C2 | H22 | 107.0° | 108.6° |
| S1 | C61 | C6 | 112.6° | 118.2° |
| S1 | C61 | C62 | 116.2° | 110.2° |
| S1 | C61 | H61 | 102.0° | 102.8° |
| C3 | C2 | H21 | 107.1° | 112.1° |
| C3 | C2 | H22 | 107.1° | 109.5° |
| C2 | C3 | N4 | 121.5° | 126.9° |
| C2 | C3 | C31 | 122.0° | 117.0° |
| H21 | C2 | H22 | 102.6° | 107.4° |
| N4 | C3 | C31 | 116.5° | 116.0° |
| C3 | N4 | C5 | 137.4° | 118.6° |
| C3 | C31 | O32 | 119.9° | 123.5° |
| C3 | C31 | O33 | 120.5° | 108.5° |
| N4 | C5 | C6 | 130.1° | 128.9° |
| N4 | C5 | H5 | 115.2° | 112.3° |
| C6 | C5 | H5 | 114.7° | 118.7° |
| C5 | C6 | C7 | 113.8° | 113.6° |
| C5 | C6 | C61 | 128.1° | 131.1° |
| C7 | C6 | C61 | 118.1° | 115.3° |
| C6 | C7 | O8 | 122.5° | 124.0° |
| C6 | C7 | O8A | 128.1° | 109.1° |
| C6 | C61 | C62 | 108.9° | 112.2° |
| C6 | C61 | H61 | 110.4° | 106.9° |
| O8 | C7 | O8A | 107.8° | 126.9° |
| C7 | O8A | H8A | 128.2° | 111.4° |
| C62 | C61 | H61 | 106.2° | 105.2° |
| C61 | C62 | C66 | 130.0° | 127.7° |
| C61 | C62 | N63 | 123.0° | 120.1° |
| C66 | C62 | N63 | 107.0° | 112.2° |
| C62 | C66 | N65 | 108.2° | 103.9° |
| C62 | C66 | H66 | 124.9° | 132.7° |
| C62 | N63 | C64 | 109.8° | 102.8° |
| N65 | C66 | H66 | 126.9° | 123.4° |
| C66 | N65 | C64 | 104.5° | 107.5° |
| C66 | N65 | C68 | 137.2° | 138.8° |
| C64 | N65 | C68 | 118.2° | 113.8° |
| N65 | C64 | N63 | 110.5° | 113.6° |
| N65 | C64 | S66 | 102.9° | 111.5° |
| N65 | C68 | C67 | 117.7° | 112.3° |
| N65 | C68 | C69 | 133.7° | 133.5° |
| N63 | C64 | S66 | 146.6° | 134.9° |
| C64 | S66 | C67 | 97.5° | 87.9° |
| S66 | C67 | C68 | 103.7° | 114.6° |
| S66 | C67 | C71 | 143.3° | 132.5° |
| C68 | C67 | C71 | 113.1° | 112.9° |
| C67 | C68 | C69 | 108.6° | 114.2° |
| C67 | C71 | C70 | 105.6° | 101.2° |
| C67 | C71 | H711 | 113.6° | 111.2° |
| C67 | C71 | H712 | 113.6° | 113.0° |
| C68 | C69 | C70 | 106.7° | 100.7° |
| C68 | C69 | H691 | 113.2° | 113.0° |
| C68 | C69 | H692 | 113.2° | 111.2° |
| C70 | C69 | H691 | 113.3° | 111.1° |
| C70 | C69 | H692 | 113.3° | 111.1° |
| C69 | C70 | C71 | 103.1° | 108.3° |
| C69 | C70 | H701 | 114.6° | 109.3° |
| C69 | C70 | H702 | 114.6° | 111.6° |
| H691 | C69 | H692 | 97.2° | 109.5° |
| C71 | C70 | H701 | 114.6° | 109.4° |
| C71 | C70 | H702 | 114.7° | 111.5° |
| C70 | C71 | H711 | 113.7° | 111.1° |
| C70 | C71 | H712 | 113.7° | 110.9° |
| H701 | C70 | H702 | 95.9° | 106.8° |
| H711 | C71 | H712 | 96.8° | 109.3° |
| O32 | C31 | O33 | 119.5° | 128.0° |
| C31 | O33 | H33 | 120.6° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C2 | C3 | H21 | 125.2° | 123.3° |
| S1 | C2 | C3 | H22 | 125.3° | 117.6° |
| S1 | C2 | H21 | H22 | 112.5° | 119.2° |
| S1 | C2 | C3 | N4 | 2.0° | 76.9° |
| S1 | C2 | C3 | C31 | 177.5° | 101.0° |
| C2 | S1 | C61 | C6 | 67.4° | 9.2° |
| C2 | S1 | C61 | C62 | 59.3° | 140.1° |
| C2 | S1 | C61 | H61 | 174.3° | 108.1° |
| C61 | S1 | C2 | C3 | 51.2° | 71.3° |
| C61 | S1 | C2 | H21 | 74.1° | 52.0° |
| C61 | S1 | C2 | H22 | 176.5° | 170.6° |
| S1 | C61 | C6 | C5 | 36.4° | 34.3° |
| S1 | C61 | C6 | C7 | 141.1° | 145.1° |
| S1 | C61 | C6 | C62 | 130.5° | 130.0° |
| S1 | C61 | C6 | H61 | 113.3° | 115.1° |
| S1 | C61 | C62 | H61 | 112.6° | 110.1° |
| S1 | C61 | C62 | C66 | 17.6° | 110.2° |
| S1 | C61 | C62 | N63 | 164.6° | 69.8° |
| C3 | C2 | H21 | H22 | 112.6° | 120.3° |
| C2 | C3 | N4 | C31 | 179.6° | 178.0° |
| C2 | C3 | N4 | C5 | 39.5° | 2.2° |
| C2 | C3 | C31 | O32 | 179.4° | 90.0° |
| C2 | C3 | C31 | O33 | 0.2° | 90.0° |
| H21 | C2 | C3 | N4 | 127.3° | 46.4° |
| H21 | C2 | C3 | C31 | 52.3° | 135.7° |
| H22 | C2 | C3 | N4 | 123.3° | 165.5° |
| H22 | C2 | C3 | C31 | 57.2° | 16.6° |
| C3 | N4 | C5 | C6 | 16.3° | 50.4° |
| C3 | N4 | C5 | H5 | 163.7° | 133.1° |
| N4 | C3 | C31 | O32 | 0.2° | 88.2° |
| N4 | C3 | C31 | O33 | 179.4° | 91.8° |
| C31 | C3 | N4 | C5 | 140.1° | 179.8° |
| C3 | C31 | O32 | O33 | 179.2° | 180.0° |
| C3 | C31 | O33 | H33 | 180.0° | 180.0° |
| N4 | C5 | C6 | H5 | 180.0° | 176.3° |
| N4 | C5 | C6 | C7 | 176.6° | 177.9° |
| N4 | C5 | C6 | C61 | 1.0° | 2.6° |
| C5 | C6 | C7 | C61 | 177.9° | 179.6° |
| C5 | C6 | C7 | O8 | 23.3° | 89.9° |
| C5 | C6 | C7 | O8A | 172.8° | 90.0° |
| C5 | C6 | C61 | C62 | 94.1° | 95.7° |
| C5 | C6 | C61 | H61 | 149.7° | 149.5° |
| H5 | C5 | C6 | C7 | 3.3° | 1.6° |
| H5 | C5 | C6 | C61 | 179.1° | 178.9° |
| C6 | C7 | O8 | O8A | 166.8° | 179.9° |
| C6 | C7 | O8A | H8A | 180.0° | 179.9° |
| C7 | C6 | C61 | C62 | 88.4° | 84.9° |
| C7 | C6 | C61 | H61 | 27.8° | 30.0° |
| C61 | C6 | C7 | O8 | 158.9° | 90.5° |
| C61 | C6 | C7 | O8A | 5.1° | 89.5° |
| C6 | C61 | C62 | H61 | 118.9° | 115.9° |
| C6 | C61 | C62 | C66 | 110.9° | 115.8° |
| C6 | C61 | C62 | N63 | 66.8° | 64.2° |
| O8 | C7 | O8A | H8A | 14.2° | 0.0° |
| C61 | C62 | C66 | N63 | 178.0° | 180.0° |
| C61 | C62 | C66 | N65 | 177.3° | 179.9° |
| C61 | C62 | C66 | H66 | 2.8° | 0.0° |
| C61 | C62 | N63 | C64 | 177.6° | 180.0° |
| H61 | C61 | C62 | C66 | 130.2° | 0.0° |
| H61 | C61 | C62 | N63 | 52.1° | 180.0° |
| C62 | C66 | N65 | H66 | 180.0° | 179.9° |
| C62 | C66 | N65 | C64 | 0.6° | 0.1° |
| C62 | C66 | N65 | C68 | 178.9° | 179.9° |
| C66 | C62 | N63 | C64 | 0.7° | 0.0° |
| N63 | C62 | C66 | N65 | 0.8° | 0.1° |
| N63 | C62 | C66 | H66 | 179.2° | 180.0° |
| C62 | N63 | C64 | N65 | 0.3° | 0.1° |
| C62 | N63 | C64 | S66 | 179.2° | 180.0° |
| C66 | N65 | C64 | C68 | 179.6° | 179.9° |
| C66 | N65 | C64 | N63 | 0.2° | 0.1° |
| C66 | N65 | C64 | S66 | 179.9° | 179.9° |
| C66 | N65 | C68 | C67 | 179.4° | 179.8° |
| C66 | N65 | C68 | C69 | 0.1° | 0.1° |
| H66 | C66 | N65 | C64 | 179.3° | 180.0° |
| H66 | C66 | N65 | C68 | 1.2° | 0.2° |
| N65 | C64 | N63 | S66 | 179.4° | 180.0° |
| N65 | C64 | S66 | C67 | 0.4° | 0.1° |
| C64 | N65 | C68 | C67 | 0.0° | 0.0° |
| C64 | N65 | C68 | C69 | 179.6° | 179.7° |
| C68 | N65 | C64 | N63 | 179.4° | 180.0° |
| C68 | N65 | C64 | S66 | 0.3° | 0.1° |
| N65 | C68 | C67 | S66 | 0.4° | 0.0° |
| N65 | C68 | C67 | C69 | 179.6° | 179.8° |
| N65 | C68 | C67 | C71 | 179.6° | 179.7° |
| N65 | C68 | C69 | C70 | 169.8° | 170.2° |
| N65 | C68 | C69 | H691 | 44.6° | 51.7° |
| N65 | C68 | C69 | H692 | 64.9° | 71.9° |
| N63 | C64 | S66 | C67 | 179.0° | 180.0° |
| C64 | S66 | C67 | C68 | 0.5° | 0.0° |
| C64 | S66 | C67 | C71 | 179.5° | 179.6° |
| S66 | C67 | C68 | C71 | 180.0° | 179.7° |
| S66 | C67 | C68 | C69 | 180.0° | 179.8° |
| S66 | C67 | C71 | C70 | 169.5° | 170.2° |
| S66 | C67 | C71 | H711 | 65.3° | 71.8° |
| S66 | C67 | C71 | H712 | 44.2° | 51.5° |
| C67 | C68 | C69 | C70 | 10.6° | 10.1° |
| C67 | C68 | C69 | H691 | 135.9° | 128.6° |
| C67 | C68 | C69 | H692 | 114.7° | 107.8° |
| C68 | C67 | C71 | C70 | 10.6° | 10.2° |
| C68 | C67 | C71 | H711 | 114.7° | 107.8° |
| C68 | C67 | C71 | H712 | 135.9° | 128.9° |
| C71 | C67 | C68 | C69 | 0.0° | 0.1° |
| C67 | C71 | C70 | C69 | 15.9° | 16.1° |
| C67 | C71 | C70 | H711 | 125.2° | 118.1° |
| C67 | C71 | C70 | H712 | 125.2° | 120.1° |
| C67 | C71 | C70 | H701 | 109.3° | 103.0° |
| C67 | C71 | C70 | H702 | 141.2° | 139.2° |
| C67 | C71 | H711 | H712 | 119.5° | 125.4° |
| C68 | C69 | C70 | H691 | 125.2° | 119.9° |
| C68 | C69 | C70 | H692 | 125.3° | 117.9° |
| C68 | C69 | H691 | H692 | 119.1° | 124.6° |
| C68 | C69 | C70 | C71 | 16.1° | 15.9° |
| C68 | C69 | C70 | H701 | 109.1° | 103.2° |
| C68 | C69 | C70 | H702 | 141.4° | 139.0° |
| C70 | C69 | H691 | H692 | 119.2° | 123.1° |
| C69 | C70 | C71 | H701 | 125.2° | 119.0° |
| C69 | C70 | C71 | H702 | 125.3° | 123.1° |
| C69 | C70 | H701 | H702 | 120.5° | 120.8° |
| C69 | C70 | C71 | H711 | 109.3° | 102.0° |
| C69 | C70 | C71 | H712 | 141.2° | 136.1° |
| H691 | C69 | C70 | C71 | 141.4° | 135.8° |
| H691 | C69 | C70 | H701 | 16.1° | 16.8° |
| H691 | C69 | C70 | H702 | 93.4° | 101.1° |
| H692 | C69 | C70 | C71 | 109.1° | 102.0° |
| H692 | C69 | C70 | H701 | 125.6° | 138.9° |
| H692 | C69 | C70 | H702 | 16.1° | 21.1° |
| C71 | C70 | H701 | H702 | 120.6° | 120.8° |
| C70 | C71 | H711 | H712 | 119.6° | 122.8° |
| H701 | C70 | C71 | H711 | 125.5° | 138.9° |
| H701 | C70 | C71 | H712 | 16.0° | 17.1° |
| H702 | C70 | C71 | H711 | 16.0° | 21.1° |
| H702 | C70 | C71 | H712 | 93.5° | 100.7° |
| O32 | C31 | O33 | H33 | 0.8° | 0.0° |
