WHM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C | sing | 1.35Å | 1.34Å | |
| C | C1 | sing | 1.39Å | 1.42Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.54Å | |
| C5 | N | sing | 1.47Å | 1.50Å | |
| N | C6 | sing | 1.47Å | 1.45Å | |
| C6 | C7 | sing | 1.54Å | 1.54Å | |
| C7 | C8 | sing | 1.56Å | 1.54Å | |
| C8 | S | sing | 1.83Å | 1.70Å | |
| N | S | sing | 1.67Å | 1.66Å | |
| O | S | doub | 1.42Å | 1.40Å | |
| S | O1 | doub | 1.42Å | 1.44Å | |
| C9 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C | C1 | 121.0° | 120.0° |
| F | C | C9 | 117.4° | 120.0° |
| C | C1 | C2 | 118.0° | 120.0° |
| C1 | C | C9 | 121.6° | 120.0° |
| C | C1 | H | 121.0° | 120.0° |
| C1 | C2 | C3 | 120.8° | 120.0° |
| C2 | C1 | H | 121.0° | 120.0° |
| C1 | C2 | H1 | 119.6° | 120.0° |
| C2 | C3 | C4 | 119.6° | 120.1° |
| C3 | C2 | H1 | 119.6° | 120.0° |
| C2 | C3 | H2 | 120.2° | 120.0° |
| C3 | C4 | C5 | 125.9° | 120.0° |
| C3 | C4 | C9 | 120.0° | 120.0° |
| C4 | C3 | H2 | 120.2° | 119.9° |
| C4 | C5 | N | 122.9° | 109.5° |
| C5 | C4 | C9 | 114.1° | 120.0° |
| C4 | C5 | H3 | 106.0° | 109.5° |
| C4 | C5 | H4 | 106.0° | 109.5° |
| C5 | N | C6 | 115.6° | 126.3° |
| C5 | N | S | 131.2° | 126.3° |
| N | C5 | H3 | 106.0° | 109.5° |
| N | C5 | H4 | 106.0° | 109.5° |
| N | C6 | C7 | 99.5° | 110.1° |
| C6 | N | S | 112.9° | 107.4° |
| N | C6 | H5 | 111.9° | 109.4° |
| N | C6 | H6 | 111.9° | 109.3° |
| C6 | C7 | C8 | 105.9° | 104.3° |
| C7 | C6 | H5 | 111.9° | 109.3° |
| C7 | C6 | H6 | 111.9° | 109.3° |
| C6 | C7 | H7 | 110.4° | 110.4° |
| C6 | C7 | H8 | 110.4° | 110.5° |
| C7 | C8 | S | 109.4° | 100.7° |
| C8 | C7 | H7 | 110.4° | 110.4° |
| C8 | C7 | H8 | 110.3° | 110.5° |
| C7 | C8 | H9 | 109.5° | 111.2° |
| C7 | C8 | H10 | 109.5° | 111.1° |
| C8 | S | N | 92.1° | 99.4° |
| C8 | S | O | 112.5° | 111.2° |
| C8 | S | O1 | 110.9° | 111.3° |
| S | C8 | H9 | 109.5° | 111.2° |
| S | C8 | H10 | 109.5° | 111.2° |
| N | S | O | 106.1° | 105.2° |
| N | S | O1 | 116.3° | 105.1° |
| O | S | O1 | 116.4° | 121.7° |
| C4 | C9 | C | 120.0° | 120.0° |
| C4 | C9 | H11 | 120.0° | 120.0° |
| C | C9 | H11 | 120.0° | 120.0° |
| H3 | C5 | H4 | 109.5° | 109.4° |
| H5 | C6 | H6 | 109.5° | 109.4° |
| H7 | C7 | H8 | 109.4° | 110.5° |
| H9 | C8 | H10 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C | C1 | C9 | 179.8° | 179.7° |
| F | C | C1 | C2 | 179.8° | 180.0° |
| F | C | C9 | C4 | 179.6° | 179.7° |
| F | C | C1 | H | 0.2° | 0.3° |
| F | C | C9 | H11 | 0.4° | 0.3° |
| C | C1 | C2 | H | 180.0° | 179.8° |
| C | C1 | C2 | C3 | 0.2° | 0.3° |
| C1 | C | C9 | C4 | 0.2° | 0.0° |
| C | C1 | C2 | H1 | 179.8° | 180.0° |
| C1 | C | C9 | H11 | 179.8° | 180.0° |
| C1 | C2 | C3 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C1 | C | C9 | 0.0° | 0.2° |
| C1 | C2 | C3 | H2 | 179.9° | 180.0° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 179.9° | 180.0° |
| C2 | C3 | C4 | C9 | 0.1° | 0.2° |
| C3 | C2 | C1 | H | 179.8° | 180.0° |
| C3 | C4 | C5 | C9 | 179.8° | 179.8° |
| C3 | C4 | C5 | N | 4.5° | 90.0° |
| C3 | C4 | C9 | C | 0.3° | 0.2° |
| C3 | C4 | C5 | H3 | 126.4° | 150.0° |
| C3 | C4 | C5 | H4 | 117.3° | 30.0° |
| C4 | C3 | C2 | H1 | 179.9° | 179.7° |
| C3 | C4 | C9 | H11 | 179.7° | 179.7° |
| C4 | C5 | N | H3 | 121.8° | 120.0° |
| C4 | C5 | N | H4 | 121.9° | 120.0° |
| C4 | C5 | N | C6 | 131.7° | 85.1° |
| C4 | C5 | N | S | 54.6° | 95.1° |
| C5 | C4 | C9 | C | 179.9° | 180.0° |
| C4 | C5 | H3 | H4 | 114.0° | 120.0° |
| C5 | C4 | C3 | H2 | 0.1° | 0.0° |
| C5 | C4 | C9 | H11 | 0.2° | 0.0° |
| C5 | N | C6 | S | 174.9° | 179.9° |
| C5 | N | C6 | C7 | 128.3° | 151.1° |
| C5 | N | S | C8 | 142.8° | 176.3° |
| C5 | N | S | O | 28.6° | 68.5° |
| C5 | N | S | O1 | 102.6° | 61.1° |
| N | C5 | C4 | C9 | 175.6° | 90.3° |
| N | C5 | H3 | H4 | 114.0° | 120.0° |
| C5 | N | C6 | H5 | 113.4° | 88.8° |
| C5 | N | C6 | H6 | 9.9° | 31.0° |
| N | C6 | C7 | H5 | 118.4° | 120.2° |
| N | C6 | C7 | H6 | 118.4° | 120.1° |
| N | C6 | C7 | C8 | 40.7° | 45.2° |
| C6 | N | S | C8 | 31.0° | 3.8° |
| C6 | N | S | O | 145.2° | 111.4° |
| C6 | N | S | O1 | 83.6° | 119.0° |
| C6 | N | C5 | H3 | 9.9° | 35.0° |
| C6 | N | C5 | H4 | 106.4° | 155.0° |
| N | C6 | H5 | H6 | 124.6° | 119.7° |
| N | C6 | C7 | H7 | 160.1° | 73.5° |
| N | C6 | C7 | H8 | 78.8° | 164.0° |
| C6 | C7 | C8 | H7 | 119.5° | 118.6° |
| C6 | C7 | C8 | H8 | 119.5° | 118.8° |
| C6 | C7 | C8 | S | 22.7° | 37.9° |
| C7 | C6 | N | S | 46.6° | 29.0° |
| C7 | C6 | H5 | H6 | 124.6° | 119.7° |
| C6 | C7 | H7 | H8 | 121.7° | 122.6° |
| C6 | C7 | C8 | H9 | 97.3° | 155.8° |
| C6 | C7 | C8 | H10 | 142.7° | 80.0° |
| C7 | C8 | S | H9 | 120.0° | 117.9° |
| C7 | C8 | S | H10 | 120.0° | 117.8° |
| C7 | C8 | S | N | 3.0° | 21.1° |
| C7 | C8 | S | O | 111.4° | 131.5° |
| C7 | C8 | S | O1 | 116.3° | 89.3° |
| C8 | C7 | C6 | H5 | 77.7° | 75.0° |
| C8 | C7 | C6 | H6 | 159.0° | 165.3° |
| C8 | C7 | H7 | H8 | 121.6° | 122.6° |
| C7 | C8 | H9 | H10 | 120.0° | 124.3° |
| C8 | S | N | O | 114.2° | 115.2° |
| C8 | S | N | O1 | 114.6° | 115.2° |
| C8 | S | O | O1 | 129.6° | 134.2° |
| S | C8 | C7 | H7 | 142.1° | 80.8° |
| S | C8 | C7 | H8 | 96.8° | 156.6° |
| S | C8 | H9 | H10 | 120.0° | 124.3° |
| N | S | O | O1 | 131.2° | 119.1° |
| S | N | C5 | H3 | 176.4° | 144.9° |
| S | N | C5 | H4 | 67.3° | 24.9° |
| S | N | C6 | H5 | 71.8° | 91.1° |
| S | N | C6 | H6 | 164.9° | 149.1° |
| N | S | C8 | H9 | 123.0° | 139.0° |
| N | S | C8 | H10 | 117.0° | 96.8° |
| O | S | C8 | H9 | 128.6° | 110.6° |
| O | S | C8 | H10 | 8.6° | 13.6° |
| O1 | S | C8 | H9 | 3.7° | 28.6° |
| O1 | S | C8 | H10 | 123.7° | 152.8° |
| C4 | C9 | C | H11 | 180.0° | 180.0° |
| C9 | C4 | C5 | H3 | 53.8° | 29.8° |
| C9 | C4 | C5 | H4 | 62.5° | 149.8° |
| C9 | C4 | C3 | H2 | 179.9° | 179.8° |
| C9 | C | C1 | H | 180.0° | 180.0° |
| H5 | C6 | C7 | H7 | 41.7° | 166.3° |
| H5 | C6 | C7 | H8 | 162.8° | 43.8° |
| H6 | C6 | C7 | H7 | 81.5° | 46.6° |
| H6 | C6 | C7 | H8 | 39.6° | 75.9° |
| H7 | C7 | C8 | H9 | 22.2° | 37.1° |
| H7 | C7 | C8 | H10 | 97.8° | 161.4° |
| H8 | C7 | C8 | H9 | 143.2° | 85.5° |
| H8 | C7 | C8 | H10 | 23.2° | 38.8° |
| H | C1 | C2 | H1 | 0.2° | 0.3° |
| H1 | C2 | C3 | H2 | 0.1° | 0.3° |
