WKL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C | doub | 1.34Å | 1.32Å | Aromatic |
| C3 | S | sing | 1.71Å | 1.56Å | Aromatic |
| C | C1 | sing | 1.37Å | 1.40Å | Aromatic |
| S | C2 | sing | 1.76Å | 1.66Å | Aromatic |
| C1 | C2 | doub | 1.37Å | 1.28Å | Aromatic |
| C2 | C4 | sing | 1.47Å | 1.47Å | |
| O | C4 | doub | 1.22Å | 1.06Å | |
| C4 | N | sing | 1.35Å | 1.42Å | |
| N | C7 | sing | 1.47Å | 1.62Å | |
| N | C5 | sing | 1.46Å | 1.40Å | |
| N2 | C8 | trip | 1.14Å | 1.02Å | |
| N1 | C6 | sing | 1.47Å | 1.27Å | |
| C8 | C7 | sing | 1.47Å | 1.30Å | |
| C6 | C5 | sing | 1.53Å | 1.42Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C3 | S | 111.5° | 111.0° |
| C3 | C | C1 | 110.4° | 115.1° |
| C | C3 | H11 | 124.2° | 124.5° |
| C3 | C | H12 | 124.8° | 122.5° |
| C3 | S | C2 | 96.0° | 91.5° |
| S | C3 | H11 | 124.2° | 124.5° |
| C | C1 | C2 | 114.4° | 113.3° |
| C | C1 | H6 | 122.8° | 123.4° |
| C1 | C | H12 | 124.8° | 122.4° |
| S | C2 | C1 | 107.8° | 109.1° |
| S | C2 | C4 | 126.5° | 125.4° |
| C1 | C2 | C4 | 125.6° | 125.5° |
| C2 | C1 | H6 | 122.8° | 123.3° |
| C2 | C4 | O | 119.9° | 120.0° |
| C2 | C4 | N | 127.0° | 120.0° |
| O | C4 | N | 113.1° | 120.0° |
| C4 | N | C7 | 121.0° | 120.0° |
| C4 | N | C5 | 107.6° | 120.0° |
| C7 | N | C5 | 130.9° | 120.0° |
| N | C7 | C8 | 119.0° | 109.5° |
| N | C7 | H4 | 107.0° | 109.5° |
| N | C7 | H5 | 107.0° | 109.4° |
| N | C5 | C6 | 116.8° | 109.5° |
| N | C5 | H7 | 107.6° | 109.5° |
| N | C5 | H8 | 107.6° | 109.5° |
| N2 | C8 | C7 | 175.9° | 180.0° |
| N1 | C6 | C5 | 165.9° | 109.5° |
| C6 | N1 | H1 | 109.5° | 111.0° |
| C6 | N1 | H2 | 109.4° | 111.0° |
| N1 | C6 | H9 | 94.1° | 109.5° |
| N1 | C6 | H10 | 94.1° | 109.5° |
| C8 | C7 | H4 | 107.0° | 109.5° |
| C8 | C7 | H5 | 107.0° | 109.5° |
| C6 | C5 | H7 | 107.6° | 109.4° |
| C6 | C5 | H8 | 107.6° | 109.5° |
| C5 | C6 | H9 | 94.1° | 109.5° |
| C5 | C6 | H10 | 94.0° | 109.5° |
| H1 | N1 | H2 | 109.5° | 111.0° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| H7 | C5 | H8 | 109.5° | 109.5° |
| H9 | C6 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C3 | S | H11 | 180.0° | 179.6° |
| C3 | C | C1 | H12 | 180.0° | 179.6° |
| C | C3 | S | C2 | 0.9° | 0.2° |
| C3 | C | C1 | C2 | 0.5° | 0.4° |
| C3 | C | C1 | H6 | 179.6° | 179.8° |
| S | C3 | C | C1 | 0.9° | 0.4° |
| C3 | S | C2 | C1 | 0.6° | 0.0° |
| C3 | S | C2 | C4 | 176.6° | 179.9° |
| S | C3 | C | H12 | 179.1° | 180.0° |
| C | C1 | C2 | S | 0.2° | 0.2° |
| C | C1 | C2 | H6 | 180.0° | 179.8° |
| C | C1 | C2 | C4 | 176.2° | 179.7° |
| C1 | C | C3 | H11 | 179.1° | 180.0° |
| S | C2 | C1 | C4 | 176.0° | 179.9° |
| S | C2 | C4 | O | 28.3° | 173.2° |
| S | C2 | C4 | N | 155.0° | 6.9° |
| S | C2 | C1 | H6 | 179.8° | 180.0° |
| C2 | S | C3 | H11 | 179.1° | 179.8° |
| C1 | C2 | C4 | O | 147.0° | 6.7° |
| C1 | C2 | C4 | N | 29.7° | 173.2° |
| C2 | C1 | C | H12 | 179.5° | 180.0° |
| C2 | C4 | O | N | 177.1° | 179.9° |
| C2 | C4 | N | C7 | 148.8° | 5.6° |
| C2 | C4 | N | C5 | 23.9° | 174.4° |
| C4 | C2 | C1 | H6 | 3.8° | 0.1° |
| O | C4 | N | C7 | 28.0° | 174.3° |
| O | C4 | N | C5 | 159.2° | 5.8° |
| C4 | N | C7 | C5 | 170.8° | 179.9° |
| C4 | N | C7 | C8 | 110.3° | 85.0° |
| C4 | N | C5 | C6 | 109.4° | 89.9° |
| C4 | N | C7 | H4 | 128.3° | 154.9° |
| C4 | N | C7 | H5 | 11.0° | 34.9° |
| C4 | N | C5 | H7 | 11.7° | 30.0° |
| C4 | N | C5 | H8 | 129.5° | 150.0° |
| N | C7 | C8 | N2 | 41.5° | 54.3° |
| N | C7 | C8 | H4 | 121.3° | 120.0° |
| N | C7 | C8 | H5 | 121.4° | 120.0° |
| C7 | N | C5 | C6 | 62.3° | 90.0° |
| N | C7 | H4 | H5 | 115.7° | 120.0° |
| C7 | N | C5 | H7 | 176.6° | 150.1° |
| C7 | N | C5 | H8 | 58.7° | 30.1° |
| N | C5 | C6 | N1 | 64.5° | 180.0° |
| C5 | N | C7 | C8 | 60.5° | 94.9° |
| N | C5 | C6 | H7 | 121.1° | 120.0° |
| N | C5 | C6 | H8 | 121.1° | 120.1° |
| C5 | N | C7 | H4 | 60.9° | 25.2° |
| C5 | N | C7 | H5 | 178.2° | 145.1° |
| N | C5 | H7 | H8 | 116.7° | 120.0° |
| N | C5 | C6 | H9 | 170.5° | 60.0° |
| N | C5 | C6 | H10 | 60.6° | 60.0° |
| N2 | C8 | C7 | H4 | 79.8° | 65.7° |
| N2 | C8 | C7 | H5 | 162.9° | 174.3° |
| N1 | C6 | C5 | H9 | 125.0° | 120.0° |
| N1 | C6 | C5 | H10 | 125.1° | 120.0° |
| C6 | N1 | H1 | H2 | 120.0° | 123.9° |
| N1 | C6 | C5 | H7 | 174.5° | 60.0° |
| N1 | C6 | C5 | H8 | 56.6° | 60.0° |
| N1 | C6 | H9 | H10 | 95.8° | 120.0° |
| C8 | C7 | H4 | H5 | 115.7° | 120.0° |
| C5 | C6 | N1 | H1 | 180.0° | 180.0° |
| C5 | C6 | N1 | H2 | 60.0° | 56.0° |
| C6 | C5 | H7 | H8 | 116.7° | 120.0° |
| C5 | C6 | H9 | H10 | 95.7° | 120.0° |
| H1 | N1 | C6 | H9 | 55.0° | 60.0° |
| H1 | N1 | C6 | H10 | 54.9° | 60.0° |
| H2 | N1 | C6 | H9 | 65.1° | 64.0° |
| H2 | N1 | C6 | H10 | 175.0° | 176.0° |
| H6 | C1 | C | H12 | 0.5° | 0.2° |
| H7 | C5 | C6 | H9 | 49.4° | 180.0° |
| H7 | C5 | C6 | H10 | 60.4° | 60.0° |
| H8 | C5 | C6 | H9 | 68.5° | 60.1° |
| H8 | C5 | C6 | H10 | 178.3° | 180.0° |
| H11 | C3 | C | H12 | 0.9° | 0.4° |
