W2G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | sing | 1.55Å | 1.52Å | |
| C2 | C1 | sing | 1.54Å | 1.54Å | |
| C3 | C4 | sing | 1.55Å | 1.52Å | |
| C1 | C5 | sing | 1.54Å | 1.56Å | |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C5 | C4 | sing | 1.54Å | 1.53Å | |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C | O1 | doub | 1.21Å | 1.19Å | |
| C | O | sing | 1.34Å | 1.30Å | |
| C7 | C6 | doub | 1.33Å | 1.37Å | Aromatic |
| C7 | S | sing | 1.76Å | 1.71Å | Aromatic |
| C6 | C9 | sing | 1.38Å | 1.42Å | Aromatic |
| S | C8 | sing | 1.76Å | 1.68Å | Aromatic |
| C9 | C8 | doub | 1.33Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| O | H6 | sing | 0.97Å | 0.95Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 105.3° | 104.3° |
| C2 | C3 | C4 | 108.2° | 102.7° |
| C3 | C2 | H9 | 110.5° | 110.4° |
| C3 | C2 | H10 | 110.5° | 110.5° |
| C2 | C3 | H11 | 109.8° | 110.8° |
| C2 | C3 | H12 | 109.8° | 110.7° |
| C2 | C1 | C5 | 105.4° | 106.6° |
| C2 | C1 | C | 111.8° | 110.0° |
| C2 | C1 | H7 | 107.3° | 110.1° |
| C1 | C2 | H9 | 110.5° | 110.3° |
| C1 | C2 | H10 | 110.5° | 110.6° |
| C3 | C4 | C5 | 105.7° | 104.3° |
| C3 | C4 | H1 | 110.4° | 110.5° |
| C3 | C4 | H2 | 110.4° | 110.5° |
| C4 | C3 | H11 | 109.8° | 110.6° |
| C4 | C3 | H12 | 109.8° | 110.9° |
| C5 | C1 | C | 117.3° | 110.0° |
| C1 | C5 | C4 | 101.9° | 106.6° |
| C1 | C5 | C6 | 116.3° | 110.1° |
| C1 | C5 | H3 | 108.1° | 110.1° |
| C5 | C1 | H7 | 107.0° | 110.0° |
| C1 | C | O1 | 121.4° | 120.0° |
| C1 | C | O | 114.6° | 120.0° |
| C | C1 | H7 | 107.6° | 110.1° |
| C4 | C5 | C6 | 112.9° | 110.0° |
| C5 | C4 | H1 | 110.4° | 110.5° |
| C5 | C4 | H2 | 110.4° | 110.4° |
| C4 | C5 | H3 | 108.4° | 110.0° |
| C5 | C6 | C7 | 124.4° | 122.5° |
| C5 | C6 | C9 | 124.4° | 122.6° |
| C6 | C5 | H3 | 108.7° | 110.0° |
| O1 | C | O | 124.0° | 120.0° |
| C | O | H6 | 109.5° | 117.0° |
| C6 | C7 | S | 112.1° | 109.6° |
| C7 | C6 | C9 | 110.8° | 114.9° |
| C6 | C7 | H4 | 123.9° | 125.2° |
| C7 | S | C8 | 92.9° | 91.0° |
| S | C7 | H4 | 124.0° | 125.2° |
| C6 | C9 | C8 | 113.6° | 114.9° |
| C6 | C9 | H8 | 123.2° | 122.6° |
| S | C8 | C9 | 110.6° | 109.6° |
| S | C8 | H5 | 124.7° | 125.2° |
| C9 | C8 | H5 | 124.7° | 125.2° |
| C8 | C9 | H8 | 123.2° | 122.5° |
| H1 | C4 | H2 | 109.5° | 110.4° |
| H9 | C2 | H10 | 109.5° | 110.6° |
| H11 | C3 | H12 | 109.4° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | H9 | 119.3° | 118.6° |
| C3 | C2 | C1 | H10 | 119.3° | 118.8° |
| C2 | C3 | C4 | H11 | 119.8° | 118.2° |
| C2 | C3 | C4 | H12 | 119.8° | 118.3° |
| C3 | C2 | C1 | C5 | 25.2° | 23.5° |
| C3 | C2 | C1 | C | 103.3° | 142.8° |
| C2 | C3 | C4 | C5 | 19.0° | 37.8° |
| C2 | C3 | C4 | H1 | 100.4° | 156.5° |
| C2 | C3 | C4 | H2 | 138.4° | 80.9° |
| C3 | C2 | C1 | H7 | 139.0° | 95.7° |
| C3 | C2 | H9 | H10 | 122.0° | 122.6° |
| C2 | C3 | H11 | H12 | 120.6° | 123.3° |
| C1 | C2 | C3 | C4 | 4.0° | 37.8° |
| C2 | C1 | C5 | C | 125.1° | 119.3° |
| C2 | C1 | C5 | H7 | 114.0° | 119.3° |
| C2 | C1 | C | H7 | 117.5° | 121.5° |
| C2 | C1 | C5 | C4 | 36.3° | 0.0° |
| C2 | C1 | C5 | C6 | 159.6° | 119.3° |
| C2 | C1 | C | O1 | 115.5° | 20.7° |
| C2 | C1 | C | O | 61.9° | 159.2° |
| C2 | C1 | C5 | H3 | 77.8° | 119.3° |
| C1 | C2 | H9 | H10 | 121.9° | 122.6° |
| C1 | C2 | C3 | H11 | 115.8° | 80.3° |
| C1 | C2 | C3 | H12 | 123.8° | 156.3° |
| C3 | C4 | C5 | C1 | 33.6° | 23.5° |
| C3 | C4 | C5 | H1 | 119.4° | 118.8° |
| C3 | C4 | C5 | H2 | 119.4° | 118.7° |
| C3 | C4 | C5 | C6 | 159.2° | 142.9° |
| C3 | C4 | H1 | H2 | 121.7° | 122.6° |
| C3 | C4 | C5 | H3 | 80.3° | 95.8° |
| C4 | C3 | C2 | H9 | 115.3° | 80.8° |
| C4 | C3 | C2 | H10 | 123.3° | 156.6° |
| C4 | C3 | H11 | H12 | 120.6° | 123.5° |
| C5 | C1 | C | H7 | 120.6° | 121.3° |
| C1 | C5 | C4 | C6 | 125.6° | 119.3° |
| C1 | C5 | C4 | H3 | 113.9° | 119.3° |
| C1 | C5 | C6 | H3 | 122.3° | 121.5° |
| C5 | C1 | C | O1 | 122.7° | 96.4° |
| C5 | C1 | C | O | 60.0° | 83.6° |
| C1 | C5 | C6 | C7 | 99.0° | 68.2° |
| C1 | C5 | C6 | C9 | 89.4° | 112.1° |
| C1 | C5 | C4 | H1 | 85.8° | 142.3° |
| C1 | C5 | C4 | H2 | 153.0° | 95.2° |
| C5 | C1 | C2 | H9 | 94.1° | 95.1° |
| C5 | C1 | C2 | H10 | 144.5° | 142.3° |
| C | C1 | C5 | C4 | 88.8° | 119.3° |
| C | C1 | C5 | C6 | 34.5° | 0.0° |
| C1 | C | O1 | O | 177.1° | 180.0° |
| C | C1 | C5 | H3 | 157.1° | 121.4° |
| C1 | C | O | H6 | 177.3° | 179.9° |
| C | C1 | C2 | H9 | 137.4° | 24.2° |
| C | C1 | C2 | H10 | 16.1° | 98.5° |
| C4 | C5 | C6 | H3 | 120.3° | 121.3° |
| C4 | C5 | C6 | C7 | 143.6° | 49.0° |
| C4 | C5 | C6 | C9 | 28.0° | 130.7° |
| C5 | C4 | H1 | H2 | 121.7° | 122.5° |
| C4 | C5 | C1 | H7 | 150.3° | 119.3° |
| C5 | C4 | C3 | H11 | 138.8° | 80.5° |
| C5 | C4 | C3 | H12 | 100.8° | 156.1° |
| C5 | C6 | C7 | C9 | 172.6° | 179.8° |
| C5 | C6 | C7 | S | 170.8° | 180.0° |
| C5 | C6 | C9 | C8 | 171.0° | 180.0° |
| C6 | C5 | C4 | H1 | 39.8° | 98.4° |
| C6 | C5 | C4 | H2 | 81.4° | 24.1° |
| C5 | C6 | C7 | H4 | 9.2° | 0.1° |
| C6 | C5 | C1 | H7 | 86.4° | 121.4° |
| C5 | C6 | C9 | H8 | 9.0° | 0.1° |
| O1 | C | O | H6 | 0.0° | 0.0° |
| O1 | C | C1 | H7 | 2.1° | 142.2° |
| O | C | C1 | H7 | 179.4° | 37.7° |
| C6 | C7 | S | H4 | 180.0° | 179.9° |
| C6 | C7 | S | C8 | 1.3° | 0.1° |
| C7 | C6 | C9 | C8 | 1.6° | 0.2° |
| C7 | C6 | C5 | H3 | 23.3° | 170.4° |
| C7 | C6 | C9 | H8 | 178.4° | 179.7° |
| S | C7 | C6 | C9 | 1.8° | 0.2° |
| C7 | S | C8 | C9 | 0.3° | 0.0° |
| C7 | S | C8 | H5 | 179.7° | 179.8° |
| C6 | C9 | C8 | S | 0.7° | 0.1° |
| C6 | C9 | C8 | H8 | 180.0° | 179.9° |
| C9 | C6 | C5 | H3 | 148.3° | 9.4° |
| C9 | C6 | C7 | H4 | 178.2° | 179.8° |
| C6 | C9 | C8 | H5 | 179.3° | 179.9° |
| S | C8 | C9 | H5 | 180.0° | 179.8° |
| C8 | S | C7 | H4 | 178.8° | 179.9° |
| S | C8 | C9 | H8 | 179.3° | 179.8° |
| H1 | C4 | C5 | H3 | 160.3° | 23.0° |
| H1 | C4 | C3 | H11 | 19.4° | 38.3° |
| H1 | C4 | C3 | H12 | 139.8° | 85.2° |
| H2 | C4 | C5 | H3 | 39.1° | 145.4° |
| H2 | C4 | C3 | H11 | 101.8° | 160.8° |
| H2 | C4 | C3 | H12 | 18.6° | 37.4° |
| H3 | C5 | C1 | H7 | 36.2° | 0.0° |
| H5 | C8 | C9 | H8 | 0.7° | 0.1° |
| H7 | C1 | C2 | H9 | 19.7° | 145.7° |
| H7 | C1 | C2 | H10 | 101.7° | 23.0° |
| H9 | C2 | C3 | H11 | 124.9° | 161.1° |
| H9 | C2 | C3 | H12 | 4.5° | 37.7° |
| H10 | C2 | C3 | H11 | 3.5° | 38.5° |
| H10 | C2 | C3 | H12 | 116.8° | 84.9° |
