WGY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.54Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| O | C2 | doub | 1.21Å | 1.20Å | |
| C2 | N | sing | 1.35Å | 1.41Å | |
| N | C3 | sing | 1.40Å | 1.39Å | |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | C8 | doub | 1.39Å | 1.43Å | Aromatic |
| C6 | S | sing | 1.76Å | 1.63Å | |
| O1 | S | doub | 1.42Å | 1.45Å | |
| S | O2 | doub | 1.42Å | 1.39Å | |
| N1 | S | sing | 1.66Å | 1.57Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 110.6° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H | 109.5° | 109.4° |
| C1 | C | H1 | 109.5° | 109.5° |
| C | C1 | H3 | 109.2° | 109.5° |
| C | C1 | H4 | 109.2° | 109.5° |
| C1 | C2 | O | 121.5° | 120.0° |
| C1 | C2 | N | 117.5° | 120.0° |
| C2 | C1 | H3 | 109.2° | 109.4° |
| C2 | C1 | H4 | 109.2° | 109.4° |
| O | C2 | N | 121.1° | 120.0° |
| C2 | N | C3 | 125.3° | 120.0° |
| C2 | N | H5 | 117.4° | 120.0° |
| N | C3 | C4 | 116.0° | 120.1° |
| N | C3 | C8 | 124.6° | 120.1° |
| C3 | N | H5 | 117.3° | 120.0° |
| C3 | C4 | C5 | 119.0° | 120.0° |
| C4 | C3 | C8 | 119.3° | 119.8° |
| C3 | C4 | H6 | 120.5° | 120.0° |
| C4 | C5 | C6 | 122.7° | 120.1° |
| C5 | C4 | H6 | 120.5° | 120.1° |
| C4 | C5 | H7 | 118.6° | 120.0° |
| C5 | C6 | C7 | 117.4° | 120.1° |
| C5 | C6 | S | 119.5° | 119.9° |
| C6 | C5 | H7 | 118.6° | 119.9° |
| C6 | C7 | C8 | 121.6° | 120.1° |
| C7 | C6 | S | 123.0° | 119.9° |
| C6 | C7 | H8 | 119.2° | 120.0° |
| C7 | C8 | C3 | 119.9° | 119.9° |
| C8 | C7 | H8 | 119.2° | 119.9° |
| C7 | C8 | H9 | 120.1° | 120.1° |
| C3 | C8 | H9 | 120.1° | 120.0° |
| C6 | S | O1 | 108.3° | 106.4° |
| C6 | S | O2 | 105.1° | 106.4° |
| C6 | S | N1 | 102.5° | 107.3° |
| O1 | S | O2 | 117.5° | 123.1° |
| O1 | S | N1 | 109.9° | 106.4° |
| O2 | S | N1 | 112.3° | 106.4° |
| S | N1 | H11 | 109.5° | 120.1° |
| S | N1 | H10 | 109.5° | 119.9° |
| H11 | N1 | H10 | 109.5° | 120.0° |
| H2 | C | H | 109.5° | 109.4° |
| H2 | C | H1 | 109.4° | 109.5° |
| H | C | H1 | 109.5° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | H3 | 120.2° | 120.0° |
| C | C1 | C2 | H4 | 120.2° | 120.0° |
| C | C1 | C2 | O | 101.8° | 0.0° |
| C | C1 | C2 | N | 79.3° | 180.0° |
| C1 | C | H2 | H | 120.0° | 119.9° |
| C1 | C | H2 | H1 | 120.0° | 120.1° |
| C1 | C | H | H1 | 120.0° | 120.0° |
| C | C1 | H3 | H4 | 119.5° | 120.0° |
| C1 | C2 | O | N | 178.9° | 180.0° |
| C1 | C2 | N | C3 | 179.8° | 174.7° |
| C1 | C2 | N | H5 | 0.2° | 5.3° |
| C2 | C1 | C | H2 | 180.0° | 179.9° |
| C2 | C1 | C | H | 60.0° | 60.0° |
| C2 | C1 | C | H1 | 60.0° | 60.0° |
| C2 | C1 | H3 | H4 | 119.5° | 120.0° |
| O | C2 | N | C3 | 1.3° | 5.2° |
| O | C2 | N | H5 | 178.7° | 174.7° |
| O | C2 | C1 | H3 | 18.4° | 120.0° |
| O | C2 | C1 | H4 | 138.0° | 120.0° |
| C2 | N | C3 | H5 | 180.0° | 180.0° |
| C2 | N | C3 | C4 | 146.5° | 146.8° |
| C2 | N | C3 | C8 | 33.2° | 33.6° |
| N | C2 | C1 | H3 | 160.5° | 60.0° |
| N | C2 | C1 | H4 | 40.9° | 60.0° |
| N | C3 | C4 | C8 | 179.7° | 179.6° |
| N | C3 | C4 | C5 | 178.6° | 180.0° |
| N | C3 | C8 | C7 | 178.4° | 180.0° |
| N | C3 | C4 | H6 | 1.4° | 0.2° |
| N | C3 | C8 | H9 | 1.6° | 0.2° |
| C3 | C4 | C5 | H6 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 0.5° | 0.2° |
| C4 | C3 | C8 | C7 | 1.3° | 0.5° |
| C3 | C4 | C5 | H7 | 179.5° | 179.8° |
| C4 | C3 | C8 | H9 | 178.7° | 179.8° |
| C4 | C3 | N | H5 | 33.6° | 33.1° |
| C4 | C5 | C6 | H7 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 1.7° | 0.0° |
| C5 | C4 | C3 | C8 | 1.0° | 0.4° |
| C4 | C5 | C6 | S | 175.1° | 180.0° |
| C5 | C6 | C7 | S | 176.7° | 179.9° |
| C5 | C6 | C7 | C8 | 1.5° | 0.1° |
| C5 | C6 | S | O1 | 102.8° | 23.6° |
| C5 | C6 | S | O2 | 23.6° | 156.5° |
| C5 | C6 | S | N1 | 141.1° | 90.0° |
| C6 | C5 | C4 | H6 | 179.5° | 180.0° |
| C5 | C6 | C7 | H8 | 178.5° | 180.0° |
| C6 | C7 | C8 | H8 | 180.0° | 179.9° |
| C6 | C7 | C8 | C3 | 0.0° | 0.3° |
| C7 | C6 | S | O1 | 73.9° | 156.5° |
| C7 | C6 | S | O2 | 159.8° | 23.6° |
| C7 | C6 | S | N1 | 42.2° | 90.0° |
| C7 | C6 | C5 | H7 | 178.3° | 180.0° |
| C6 | C7 | C8 | H9 | 180.0° | 179.9° |
| C7 | C8 | C3 | H9 | 180.0° | 179.8° |
| C8 | C7 | C6 | S | 175.2° | 180.0° |
| C8 | C3 | C4 | H6 | 179.0° | 179.7° |
| C3 | C8 | C7 | H8 | 180.0° | 179.8° |
| C8 | C3 | N | H5 | 146.8° | 146.4° |
| C6 | S | O1 | O2 | 118.8° | 122.9° |
| C6 | S | O1 | N1 | 111.2° | 114.1° |
| C6 | S | O2 | N1 | 110.7° | 114.2° |
| C6 | S | N1 | H11 | 180.0° | 150.0° |
| C6 | S | N1 | H10 | 60.0° | 30.2° |
| S | C6 | C5 | H7 | 4.9° | 0.0° |
| S | C6 | C7 | H8 | 4.8° | 0.0° |
| O1 | S | O2 | N1 | 128.9° | 122.9° |
| O1 | S | N1 | H11 | 65.1° | 96.4° |
| O1 | S | N1 | H10 | 54.9° | 83.3° |
| O2 | S | N1 | H11 | 67.7° | 36.4° |
| O2 | S | N1 | H10 | 172.3° | 143.8° |
| S | N1 | H11 | H10 | 120.0° | 179.7° |
| H6 | C4 | C5 | H7 | 0.5° | 0.0° |
| H8 | C7 | C8 | H9 | 0.0° | 0.0° |
| H2 | C | H | H1 | 119.9° | 120.1° |
| H2 | C | C1 | H3 | 59.8° | 60.0° |
| H2 | C | C1 | H4 | 59.8° | 60.1° |
| H | C | C1 | H3 | 60.2° | 60.0° |
| H | C | C1 | H4 | 179.8° | 180.0° |
| H1 | C | C1 | H3 | 179.8° | 179.9° |
| H1 | C | C1 | H4 | 60.2° | 60.0° |
