WHP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.54Å | |
| N | C1 | sing | 1.46Å | 1.45Å | |
| S | N | sing | 1.66Å | 1.61Å | |
| O | S | doub | 1.42Å | 1.43Å | |
| O1 | S | doub | 1.42Å | 1.38Å | |
| C2 | S | sing | 1.81Å | 1.69Å | |
| C1 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C8 | doub | 1.38Å | 1.35Å | Aromatic |
| C8 | CL | sing | 1.74Å | 1.70Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | N | 113.6° | 109.5° |
| C | C1 | C3 | 111.4° | 109.5° |
| C1 | C | H | 109.5° | 109.5° |
| C1 | C | H2 | 109.4° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C | C1 | H3 | 107.3° | 109.5° |
| C1 | N | S | 122.3° | 120.1° |
| N | C1 | C3 | 108.2° | 109.5° |
| C1 | N | H4 | 106.2° | 120.0° |
| N | C1 | H3 | 108.4° | 109.4° |
| N | S | O | 105.9° | 104.3° |
| N | S | O1 | 109.5° | 104.3° |
| N | S | C2 | 102.6° | 104.5° |
| S | N | H4 | 106.2° | 120.0° |
| O | S | O1 | 118.6° | 121.1° |
| O | S | C2 | 111.9° | 110.5° |
| O1 | S | C2 | 107.2° | 110.5° |
| S | C2 | H6 | 109.5° | 109.5° |
| S | C2 | H5 | 109.5° | 109.5° |
| S | C2 | H7 | 109.5° | 109.5° |
| C1 | C3 | C4 | 123.1° | 120.0° |
| C1 | C3 | C8 | 119.5° | 120.0° |
| C3 | C1 | H3 | 107.7° | 109.5° |
| C3 | C4 | C5 | 120.3° | 120.0° |
| C4 | C3 | C8 | 117.4° | 120.0° |
| C3 | C4 | H8 | 119.9° | 120.0° |
| C4 | C5 | C6 | 120.1° | 120.0° |
| C5 | C4 | H8 | 119.8° | 120.0° |
| C4 | C5 | H9 | 120.0° | 120.0° |
| C5 | C6 | C7 | 120.0° | 120.0° |
| C6 | C5 | H9 | 120.0° | 120.0° |
| C5 | C6 | H10 | 120.0° | 120.1° |
| C6 | C7 | C8 | 117.6° | 119.9° |
| C7 | C6 | H10 | 120.0° | 119.9° |
| C6 | C7 | H11 | 121.2° | 120.0° |
| C7 | C8 | C3 | 124.6° | 120.0° |
| C7 | C8 | CL | 117.5° | 120.0° |
| C8 | C7 | H11 | 121.2° | 120.0° |
| C3 | C8 | CL | 117.8° | 120.0° |
| H | C | H2 | 109.5° | 109.5° |
| H | C | H1 | 109.4° | 109.5° |
| H2 | C | H1 | 109.5° | 109.4° |
| H6 | C2 | H5 | 109.5° | 109.4° |
| H6 | C2 | H7 | 109.4° | 109.5° |
| H5 | C2 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | N | C3 | 124.3° | 120.0° |
| C | C1 | N | H3 | 119.1° | 120.0° |
| C | C1 | N | S | 149.9° | 95.0° |
| C | C1 | C3 | H3 | 117.4° | 120.0° |
| C | C1 | C3 | C4 | 98.1° | 95.0° |
| C | C1 | C3 | C8 | 84.0° | 85.5° |
| C | C1 | N | H4 | 28.1° | 85.0° |
| C1 | C | H | H2 | 120.0° | 120.0° |
| C1 | C | H | H1 | 120.0° | 120.0° |
| C1 | C | H2 | H1 | 120.0° | 120.0° |
| C1 | N | S | H4 | 121.8° | 180.0° |
| C1 | N | S | O | 82.6° | 51.1° |
| C1 | N | S | O1 | 46.4° | 178.9° |
| C1 | N | S | C2 | 160.0° | 65.0° |
| N | C1 | C3 | H3 | 117.0° | 119.9° |
| N | C1 | C3 | C4 | 27.5° | 25.0° |
| N | C1 | C3 | C8 | 150.5° | 154.5° |
| N | C1 | C | H | 180.0° | 180.0° |
| N | C1 | C | H2 | 60.0° | 60.0° |
| N | C1 | C | H1 | 60.0° | 60.0° |
| N | S | O | O1 | 123.4° | 116.8° |
| N | S | O | C2 | 111.0° | 111.7° |
| N | S | O1 | C2 | 110.6° | 111.8° |
| S | N | C1 | C3 | 85.8° | 145.0° |
| S | N | C1 | H3 | 30.8° | 25.0° |
| N | S | C2 | H6 | 180.0° | 59.9° |
| N | S | C2 | H5 | 60.0° | 60.0° |
| N | S | C2 | H7 | 60.0° | 180.0° |
| O | S | O1 | C2 | 127.8° | 131.5° |
| O | S | N | H4 | 39.2° | 128.9° |
| O | S | C2 | H6 | 67.0° | 51.6° |
| O | S | C2 | H5 | 53.0° | 171.6° |
| O | S | C2 | H7 | 173.1° | 68.4° |
| O1 | S | N | H4 | 168.1° | 1.1° |
| O1 | S | C2 | H6 | 64.7° | 171.6° |
| O1 | S | C2 | H5 | 175.3° | 51.7° |
| O1 | S | C2 | H7 | 55.3° | 68.4° |
| C2 | S | N | H4 | 78.3° | 115.0° |
| S | C2 | H6 | H5 | 120.0° | 120.0° |
| S | C2 | H6 | H7 | 120.0° | 120.0° |
| S | C2 | H5 | H7 | 120.0° | 120.0° |
| C1 | C3 | C4 | C8 | 178.0° | 179.5° |
| C1 | C3 | C4 | C5 | 177.5° | 179.9° |
| C1 | C3 | C8 | C7 | 176.8° | 180.0° |
| C1 | C3 | C8 | CL | 6.6° | 0.2° |
| C1 | C3 | C4 | H8 | 2.5° | 0.2° |
| C3 | C1 | N | H4 | 152.4° | 35.0° |
| C3 | C1 | C | H | 57.5° | 60.0° |
| C3 | C1 | C | H2 | 62.5° | 60.0° |
| C3 | C1 | C | H1 | 177.5° | 180.0° |
| C3 | C4 | C5 | H8 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| C4 | C3 | C8 | C7 | 1.2° | 0.5° |
| C4 | C3 | C8 | CL | 175.3° | 179.7° |
| C3 | C4 | C5 | H9 | 179.9° | 179.8° |
| C4 | C3 | C1 | H3 | 144.5° | 145.0° |
| C4 | C5 | C6 | H9 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.0° | 0.0° |
| C5 | C4 | C3 | C8 | 0.5° | 0.5° |
| C4 | C5 | C6 | H10 | 180.0° | 180.0° |
| C5 | C6 | C7 | H10 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.6° | 0.0° |
| C6 | C5 | C4 | H8 | 179.9° | 180.0° |
| C5 | C6 | C7 | H11 | 179.4° | 179.9° |
| C6 | C7 | C8 | H11 | 180.0° | 180.0° |
| C6 | C7 | C8 | C3 | 1.3° | 0.2° |
| C6 | C7 | C8 | CL | 175.2° | 180.0° |
| C7 | C6 | C5 | H9 | 180.0° | 179.9° |
| C7 | C8 | C3 | CL | 176.5° | 179.8° |
| C8 | C7 | C6 | H10 | 179.4° | 180.0° |
| C8 | C3 | C4 | H8 | 179.5° | 179.8° |
| C3 | C8 | C7 | H11 | 178.7° | 179.8° |
| C8 | C3 | C1 | H3 | 33.4° | 34.6° |
| CL | C8 | C7 | H11 | 4.8° | 0.0° |
| H8 | C4 | C5 | H9 | 0.1° | 0.1° |
| H9 | C5 | C6 | H10 | 0.0° | 0.1° |
| H10 | C6 | C7 | H11 | 0.6° | 0.0° |
| H4 | N | C1 | H3 | 91.0° | 155.0° |
| H | C | H2 | H1 | 120.0° | 120.0° |
| H | C | C1 | H3 | 60.2° | 60.1° |
| H2 | C | C1 | H3 | 179.8° | 179.9° |
| H1 | C | C1 | H3 | 59.8° | 60.0° |
| H6 | C2 | H5 | H7 | 120.0° | 120.0° |
