FMH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C | sing | 1.80Å | 1.82Å | |
| C | C1 | sing | 1.51Å | 1.53Å | |
| C2 | C1 | doub | 1.35Å | 1.39Å | Aromatic |
| C2 | N | sing | 1.33Å | 1.37Å | Aromatic |
| C1 | SE | sing | 1.99Å | 1.67Å | Aromatic |
| N | C3 | doub | 1.32Å | 1.36Å | Aromatic |
| SE | C3 | sing | 1.99Å | 1.70Å | Aromatic |
| C3 | C4 | sing | 1.47Å | 1.52Å | |
| C4 | C5 | doub | 1.40Å | 1.42Å | Aromatic |
| C4 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.42Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | S | sing | 1.76Å | 1.69Å | |
| N1 | S | sing | 1.66Å | 1.65Å | |
| O1 | S | doub | 1.42Å | 1.46Å | |
| S | O | doub | 1.42Å | 1.46Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C | C1 | 112.9° | 109.5° |
| CL | C | H8 | 108.6° | 109.5° |
| CL | C | H9 | 108.6° | 109.5° |
| C | C1 | C2 | 129.2° | 130.0° |
| C | C1 | SE | 117.4° | 130.0° |
| C1 | C | H8 | 108.6° | 109.5° |
| C1 | C | H9 | 108.6° | 109.5° |
| C1 | C2 | N | 112.4° | 123.7° |
| C2 | C1 | SE | 113.4° | 100.1° |
| C1 | C2 | H6 | 123.8° | 118.1° |
| C2 | N | C3 | 110.2° | 124.9° |
| N | C2 | H6 | 123.8° | 118.1° |
| C1 | SE | C3 | 89.1° | 90.8° |
| N | C3 | SE | 114.9° | 100.5° |
| N | C3 | C4 | 122.4° | 129.7° |
| SE | C3 | C4 | 122.6° | 129.8° |
| C3 | C4 | C5 | 122.1° | 120.2° |
| C3 | C4 | C9 | 121.9° | 120.2° |
| C5 | C4 | C9 | 115.9° | 119.6° |
| C4 | C5 | C6 | 120.3° | 119.8° |
| C4 | C5 | H2 | 119.8° | 120.1° |
| C4 | C9 | C8 | 122.5° | 119.8° |
| C4 | C9 | H7 | 118.7° | 120.1° |
| C5 | C6 | C7 | 124.5° | 120.2° |
| C6 | C5 | H2 | 119.8° | 120.1° |
| C5 | C6 | H3 | 117.7° | 119.9° |
| C9 | C8 | C7 | 123.5° | 120.2° |
| C9 | C8 | H1 | 118.3° | 119.9° |
| C8 | C9 | H7 | 118.8° | 120.1° |
| C6 | C7 | C8 | 113.1° | 120.3° |
| C6 | C7 | S | 126.7° | 119.9° |
| C7 | C6 | H3 | 117.8° | 119.9° |
| C8 | C7 | S | 120.1° | 119.8° |
| C7 | C8 | H1 | 118.2° | 119.9° |
| C7 | S | N1 | 111.4° | 107.2° |
| C7 | S | O1 | 106.9° | 106.4° |
| C7 | S | O | 107.3° | 106.4° |
| N1 | S | O1 | 109.3° | 106.4° |
| N1 | S | O | 109.5° | 106.4° |
| S | N1 | H4 | 109.5° | 120.0° |
| S | N1 | H5 | 109.4° | 120.0° |
| O1 | S | O | 112.4° | 123.1° |
| H4 | N1 | H5 | 109.5° | 120.0° |
| H8 | C | H9 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C | C1 | H8 | 120.5° | 120.0° |
| CL | C | C1 | H9 | 120.5° | 120.0° |
| CL | C | C1 | C2 | 55.4° | 95.0° |
| CL | C | C1 | SE | 123.0° | 85.0° |
| CL | C | H8 | H9 | 118.5° | 120.0° |
| C | C1 | C2 | SE | 178.5° | 180.0° |
| C | C1 | C2 | N | 179.1° | 180.0° |
| C | C1 | SE | C3 | 179.9° | 180.0° |
| C | C1 | C2 | H6 | 0.9° | 0.3° |
| C1 | C | H8 | H9 | 118.4° | 120.0° |
| C1 | C2 | N | H6 | 180.0° | 179.6° |
| C1 | C2 | N | C3 | 0.6° | 0.1° |
| C2 | C1 | SE | C3 | 1.3° | 0.0° |
| C2 | C1 | C | H8 | 175.9° | 145.0° |
| C2 | C1 | C | H9 | 65.1° | 25.0° |
| N | C2 | C1 | SE | 0.6° | 0.0° |
| C2 | N | C3 | SE | 1.6° | 0.1° |
| C2 | N | C3 | C4 | 179.5° | 179.9° |
| C1 | SE | C3 | N | 1.7° | 0.0° |
| C1 | SE | C3 | C4 | 179.6° | 180.0° |
| SE | C1 | C2 | H6 | 179.4° | 179.7° |
| SE | C1 | C | H8 | 2.6° | 35.0° |
| SE | C1 | C | H9 | 116.5° | 155.0° |
| N | C3 | SE | C4 | 177.9° | 180.0° |
| N | C3 | C4 | C5 | 18.6° | 0.0° |
| N | C3 | C4 | C9 | 160.8° | 179.2° |
| C3 | N | C2 | H6 | 179.4° | 179.7° |
| SE | C3 | C4 | C5 | 163.7° | 180.0° |
| SE | C3 | C4 | C9 | 17.0° | 0.8° |
| C3 | C4 | C5 | C9 | 179.4° | 179.2° |
| C3 | C4 | C5 | C6 | 178.9° | 180.0° |
| C3 | C4 | C9 | C8 | 178.4° | 179.7° |
| C3 | C4 | C5 | H2 | 1.1° | 0.6° |
| C3 | C4 | C9 | H7 | 1.6° | 0.3° |
| C4 | C5 | C6 | H2 | 180.0° | 179.5° |
| C5 | C4 | C9 | C8 | 2.3° | 0.5° |
| C4 | C5 | C6 | C7 | 3.3° | 0.5° |
| C4 | C5 | C6 | H3 | 176.7° | 180.0° |
| C5 | C4 | C9 | H7 | 177.7° | 179.5° |
| C9 | C4 | C5 | C6 | 0.4° | 0.8° |
| C4 | C9 | C8 | H7 | 180.0° | 180.0° |
| C4 | C9 | C8 | C7 | 2.4° | 0.0° |
| C4 | C9 | C8 | H1 | 177.6° | 179.8° |
| C9 | C4 | C5 | H2 | 179.6° | 179.8° |
| C5 | C6 | C7 | H3 | 180.0° | 179.4° |
| C5 | C6 | C7 | C8 | 3.1° | 0.0° |
| C5 | C6 | C7 | S | 179.2° | 180.0° |
| C9 | C8 | C7 | C6 | 0.3° | 0.2° |
| C9 | C8 | C7 | H1 | 180.0° | 179.8° |
| C9 | C8 | C7 | S | 178.2° | 179.7° |
| C6 | C7 | C8 | S | 177.9° | 180.0° |
| C6 | C7 | S | N1 | 128.0° | 90.0° |
| C6 | C7 | S | O1 | 8.6° | 156.4° |
| C6 | C7 | S | O | 112.2° | 23.5° |
| C6 | C7 | C8 | H1 | 179.7° | 180.0° |
| C7 | C6 | C5 | H2 | 176.7° | 180.0° |
| C8 | C7 | S | N1 | 49.6° | 90.0° |
| C8 | C7 | S | O1 | 169.0° | 23.6° |
| C8 | C7 | S | O | 70.2° | 156.5° |
| C8 | C7 | C6 | H3 | 176.9° | 179.5° |
| C7 | C8 | C9 | H7 | 177.6° | 180.0° |
| C7 | S | N1 | O1 | 118.0° | 113.6° |
| C7 | S | N1 | O | 118.5° | 113.6° |
| C7 | S | O1 | O | 117.5° | 123.0° |
| S | C7 | C8 | H1 | 1.8° | 0.0° |
| S | C7 | C6 | H3 | 0.8° | 0.5° |
| C7 | S | N1 | H4 | 180.0° | 0.0° |
| C7 | S | N1 | H5 | 60.0° | 179.9° |
| N1 | S | O1 | O | 121.8° | 122.9° |
| S | N1 | H4 | H5 | 120.0° | 180.0° |
| O1 | S | N1 | H4 | 62.0° | 113.6° |
| O1 | S | N1 | H5 | 58.0° | 66.5° |
| O | S | N1 | H4 | 61.5° | 113.6° |
| O | S | N1 | H5 | 178.5° | 66.4° |
| H1 | C8 | C9 | H7 | 2.4° | 0.2° |
| H2 | C5 | C6 | H3 | 3.3° | 0.5° |
