WJ4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | CL | sing | 1.74Å | 1.64Å | |
| C | S | sing | 1.72Å | 1.68Å | Aromatic |
| S | N | sing | 1.56Å | 1.70Å | Aromatic |
| N | N1 | doub | 1.28Å | 1.24Å | Aromatic |
| N1 | C1 | sing | 1.32Å | 1.43Å | Aromatic |
| C1 | C | doub | 1.35Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.49Å | |
| N2 | C2 | sing | 1.47Å | 1.50Å | |
| N2 | C3 | sing | 1.47Å | 1.51Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C4 | O | sing | 1.43Å | 1.41Å | |
| O | C5 | sing | 1.43Å | 1.42Å | |
| C5 | C6 | sing | 1.53Å | 1.56Å | |
| C6 | N2 | sing | 1.47Å | 1.50Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C | S | 120.1° | 127.9° |
| CL | C | C1 | 130.3° | 128.0° |
| C | S | N | 92.1° | 95.9° |
| S | C | C1 | 109.6° | 104.1° |
| S | N | N1 | 113.5° | 109.2° |
| N | N1 | C1 | 114.6° | 118.3° |
| N1 | C1 | C | 110.2° | 112.4° |
| N1 | C1 | C2 | 118.8° | 123.8° |
| C | C1 | C2 | 130.9° | 123.8° |
| C1 | C2 | N2 | 113.5° | 109.5° |
| C1 | C2 | H1 | 108.5° | 109.5° |
| C1 | C2 | H | 108.5° | 109.5° |
| C2 | N2 | C3 | 106.9° | 111.0° |
| C2 | N2 | C6 | 111.6° | 111.0° |
| N2 | C2 | H1 | 108.4° | 109.5° |
| N2 | C2 | H | 108.5° | 109.5° |
| N2 | C3 | C4 | 109.8° | 109.3° |
| C3 | N2 | C6 | 109.5° | 110.7° |
| N2 | C3 | H3 | 109.4° | 109.5° |
| N2 | C3 | H2 | 109.4° | 109.5° |
| C3 | C4 | O | 111.5° | 109.2° |
| C3 | C4 | H5 | 109.0° | 109.5° |
| C3 | C4 | H4 | 109.0° | 109.6° |
| C4 | C3 | H3 | 109.4° | 109.5° |
| C4 | C3 | H2 | 109.4° | 109.5° |
| C4 | O | C5 | 114.2° | 113.7° |
| O | C4 | H5 | 109.0° | 109.5° |
| O | C4 | H4 | 109.0° | 109.5° |
| O | C5 | C6 | 111.5° | 109.3° |
| O | C5 | H6 | 109.0° | 109.5° |
| O | C5 | H7 | 108.9° | 109.5° |
| C5 | C6 | N2 | 110.0° | 109.3° |
| C6 | C5 | H6 | 109.0° | 109.5° |
| C6 | C5 | H7 | 109.0° | 109.5° |
| C5 | C6 | H8 | 109.3° | 109.5° |
| C5 | C6 | H9 | 109.3° | 109.6° |
| N2 | C6 | H8 | 109.3° | 109.4° |
| N2 | C6 | H9 | 109.4° | 109.5° |
| H5 | C4 | H4 | 109.5° | 109.5° |
| H6 | C5 | H7 | 109.5° | 109.5° |
| H8 | C6 | H9 | 109.5° | 109.5° |
| H1 | C2 | H | 109.5° | 109.4° |
| H3 | C3 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C | S | C1 | 179.7° | 180.0° |
| CL | C | S | N | 179.3° | 180.0° |
| CL | C | C1 | N1 | 179.1° | 180.0° |
| CL | C | C1 | C2 | 4.3° | 0.1° |
| C | S | N | N1 | 0.2° | 0.0° |
| S | C | C1 | N1 | 0.5° | 0.0° |
| S | C | C1 | C2 | 176.1° | 180.0° |
| S | N | N1 | C1 | 0.1° | 0.0° |
| N | S | C | C1 | 0.4° | 0.0° |
| N | N1 | C1 | C | 0.4° | 0.0° |
| N | N1 | C1 | C2 | 176.7° | 180.0° |
| N1 | C1 | C | C2 | 176.6° | 179.9° |
| N1 | C1 | C2 | N2 | 75.0° | 90.0° |
| N1 | C1 | C2 | H1 | 164.4° | 150.0° |
| N1 | C1 | C2 | H | 45.6° | 30.0° |
| C | C1 | C2 | N2 | 108.7° | 90.1° |
| C | C1 | C2 | H1 | 11.9° | 29.9° |
| C | C1 | C2 | H | 130.7° | 149.9° |
| C1 | C2 | N2 | H1 | 120.6° | 120.0° |
| C1 | C2 | N2 | H | 120.6° | 120.0° |
| C1 | C2 | N2 | C3 | 174.3° | 66.4° |
| C1 | C2 | N2 | C6 | 66.0° | 170.0° |
| C1 | C2 | H1 | H | 118.2° | 120.0° |
| C2 | N2 | C3 | C6 | 121.1° | 123.8° |
| C2 | N2 | C3 | C4 | 175.1° | 177.6° |
| C2 | N2 | C6 | C5 | 157.7° | 177.6° |
| C2 | N2 | C6 | H8 | 82.2° | 57.7° |
| C2 | N2 | C6 | H9 | 37.6° | 62.4° |
| N2 | C2 | H1 | H | 118.1° | 120.0° |
| C2 | N2 | C3 | H3 | 55.0° | 62.4° |
| C2 | N2 | C3 | H2 | 64.9° | 57.6° |
| N2 | C3 | C4 | H3 | 120.1° | 120.0° |
| N2 | C3 | C4 | H2 | 120.1° | 120.0° |
| N2 | C3 | C4 | O | 23.7° | 56.9° |
| C3 | N2 | C6 | C5 | 39.5° | 58.6° |
| N2 | C3 | C4 | H5 | 96.6° | 176.8° |
| N2 | C3 | C4 | H4 | 144.0° | 63.1° |
| C3 | N2 | C6 | H8 | 159.6° | 178.5° |
| C3 | N2 | C6 | H9 | 80.5° | 61.4° |
| C3 | N2 | C2 | H1 | 53.7° | 53.6° |
| C3 | N2 | C2 | H | 65.1° | 173.6° |
| N2 | C3 | H3 | H2 | 119.8° | 120.1° |
| C3 | C4 | O | H5 | 120.3° | 119.9° |
| C3 | C4 | O | H4 | 120.3° | 120.0° |
| C3 | C4 | O | C5 | 40.0° | 58.7° |
| C4 | C3 | N2 | C6 | 63.9° | 58.6° |
| C3 | C4 | H5 | H4 | 119.1° | 120.2° |
| C4 | C3 | H3 | H2 | 119.9° | 120.0° |
| C4 | O | C5 | C6 | 65.4° | 58.7° |
| O | C4 | H5 | H4 | 119.1° | 120.1° |
| C4 | O | C5 | H6 | 174.3° | 178.6° |
| C4 | O | C5 | H7 | 54.9° | 61.3° |
| O | C4 | C3 | H3 | 143.8° | 63.1° |
| O | C4 | C3 | H2 | 96.3° | 176.9° |
| O | C5 | C6 | H6 | 120.3° | 119.9° |
| O | C5 | C6 | H7 | 120.3° | 120.0° |
| O | C5 | C6 | N2 | 21.1° | 56.9° |
| C5 | O | C4 | H5 | 160.3° | 178.6° |
| C5 | O | C4 | H4 | 80.3° | 61.3° |
| O | C5 | H6 | H7 | 119.0° | 120.1° |
| O | C5 | C6 | H8 | 99.0° | 176.8° |
| O | C5 | C6 | H9 | 141.1° | 63.1° |
| C5 | C6 | N2 | H8 | 120.1° | 119.9° |
| C5 | C6 | N2 | H9 | 120.1° | 120.0° |
| C6 | C5 | H6 | H7 | 119.1° | 120.1° |
| C5 | C6 | H8 | H9 | 119.7° | 120.2° |
| N2 | C6 | C5 | H6 | 141.4° | 176.8° |
| N2 | C6 | C5 | H7 | 99.3° | 63.1° |
| N2 | C6 | H8 | H9 | 119.8° | 120.1° |
| C6 | N2 | C2 | H1 | 173.4° | 69.9° |
| C6 | N2 | C2 | H | 54.6° | 50.0° |
| C6 | N2 | C3 | H3 | 176.1° | 61.3° |
| C6 | N2 | C3 | H2 | 56.2° | 178.6° |
| H5 | C4 | C3 | H3 | 23.5° | 56.8° |
| H5 | C4 | C3 | H2 | 143.4° | 63.2° |
| H4 | C4 | C3 | H3 | 95.9° | 177.0° |
| H4 | C4 | C3 | H2 | 24.0° | 56.9° |
| H6 | C5 | C6 | H8 | 21.3° | 63.3° |
| H6 | C5 | C6 | H9 | 98.5° | 56.8° |
| H7 | C5 | C6 | H8 | 140.7° | 56.8° |
| H7 | C5 | C6 | H9 | 20.8° | 176.9° |
