XZF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O10 | S04 | doub | 1.42Å | 1.45Å | |
| O11 | S04 | doub | 1.42Å | 1.44Å | |
| CL01 | C23 | sing | 1.74Å | 1.78Å | |
| S04 | N14 | sing | 1.66Å | 1.69Å | |
| S04 | C22 | sing | 1.76Å | 1.79Å | |
| C23 | C22 | doub | 1.38Å | 1.36Å | Aromatic |
| C23 | C21 | sing | 1.38Å | 1.36Å | Aromatic |
| C22 | C20 | sing | 1.38Å | 1.36Å | Aromatic |
| C21 | C17 | doub | 1.39Å | 1.41Å | Aromatic |
| C20 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.32Å | Aromatic |
| C17 | N13 | sing | 1.39Å | 1.56Å | |
| C16 | S02 | sing | 1.77Å | 1.68Å | |
| N13 | C15 | sing | 1.46Å | 1.54Å | |
| O09 | S02 | doub | 1.42Å | 1.45Å | |
| S02 | O08 | doub | 1.42Å | 1.45Å | |
| S02 | N12 | sing | 1.67Å | 1.60Å | |
| C15 | N12 | sing | 1.48Å | 1.49Å | |
| C15 | C18 | sing | 1.53Å | 1.47Å | |
| N12 | C19 | sing | 1.47Å | 1.44Å | |
| C18 | S03 | sing | 1.81Å | 1.81Å | |
| F07 | C25 | sing | 1.40Å | 1.36Å | |
| F05 | C25 | sing | 1.40Å | 1.36Å | |
| C25 | F06 | sing | 1.40Å | 1.36Å | |
| C25 | C24 | sing | 1.53Å | 1.52Å | |
| S03 | C24 | sing | 1.81Å | 1.81Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C20 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| C24 | H4 | sing | 1.09Å | 1.10Å | |
| C24 | H5 | sing | 1.09Å | 1.10Å | |
| C18 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| N13 | H11 | sing | 0.97Å | 1.00Å | |
| N14 | H12 | sing | 0.97Å | 1.00Å | |
| N14 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O10 | S04 | O11 | 100.1° | 123.2° |
| O10 | S04 | N14 | 110.9° | 106.4° |
| O10 | S04 | C22 | 110.5° | 106.4° |
| O11 | S04 | N14 | 111.1° | 106.4° |
| O11 | S04 | C22 | 111.3° | 106.4° |
| CL01 | C23 | C22 | 120.9° | 119.8° |
| CL01 | C23 | C21 | 118.6° | 119.8° |
| N14 | S04 | C22 | 112.3° | 107.2° |
| S04 | N14 | H12 | 109.5° | 120.0° |
| S04 | N14 | H13 | 109.4° | 120.0° |
| S04 | C22 | C23 | 120.3° | 120.4° |
| S04 | C22 | C20 | 119.5° | 120.1° |
| C22 | C23 | C21 | 120.5° | 120.3° |
| C23 | C22 | C20 | 120.1° | 119.5° |
| C23 | C21 | C17 | 119.6° | 120.2° |
| C23 | C21 | H3 | 120.2° | 119.9° |
| C22 | C20 | C16 | 119.4° | 120.3° |
| C22 | C20 | H2 | 120.3° | 119.8° |
| C21 | C17 | C16 | 119.8° | 119.0° |
| C21 | C17 | N13 | 118.6° | 118.8° |
| C17 | C21 | H3 | 120.2° | 119.9° |
| C20 | C16 | C17 | 120.5° | 120.6° |
| C20 | C16 | S02 | 120.5° | 119.8° |
| C16 | C20 | H2 | 120.3° | 119.9° |
| C16 | C17 | N13 | 121.6° | 122.2° |
| C17 | C16 | S02 | 118.9° | 119.6° |
| C17 | N13 | C15 | 121.8° | 123.4° |
| C17 | N13 | H11 | 106.3° | 118.3° |
| C16 | S02 | O09 | 107.8° | 106.8° |
| C16 | S02 | O08 | 106.3° | 106.8° |
| C16 | S02 | N12 | 110.9° | 104.7° |
| N13 | C15 | N12 | 114.0° | 108.7° |
| N13 | C15 | C18 | 107.5° | 109.6° |
| N13 | C15 | H1 | 107.3° | 109.8° |
| C15 | N13 | H11 | 106.3° | 118.3° |
| O09 | S02 | O08 | 116.2° | 123.5° |
| O09 | S02 | N12 | 109.4° | 106.7° |
| O08 | S02 | N12 | 106.4° | 106.9° |
| S02 | N12 | C15 | 114.3° | 115.9° |
| S02 | N12 | C19 | 122.8° | 122.0° |
| N12 | C15 | C18 | 111.7° | 109.6° |
| C15 | N12 | C19 | 122.9° | 122.1° |
| N12 | C15 | H1 | 107.9° | 109.6° |
| C15 | C18 | S03 | 111.0° | 109.5° |
| C18 | C15 | H1 | 108.2° | 109.6° |
| C15 | C18 | H6 | 109.1° | 109.5° |
| C15 | C18 | H7 | 109.1° | 109.5° |
| N12 | C19 | H8 | 109.5° | 109.4° |
| N12 | C19 | H9 | 109.5° | 109.5° |
| N12 | C19 | H10 | 109.5° | 109.4° |
| C18 | S03 | C24 | 108.5° | 103.0° |
| S03 | C18 | H6 | 109.1° | 109.5° |
| S03 | C18 | H7 | 109.1° | 109.5° |
| F07 | C25 | F05 | 110.8° | 109.5° |
| F07 | C25 | F06 | 108.3° | 109.4° |
| F07 | C25 | C24 | 110.6° | 109.5° |
| F05 | C25 | F06 | 109.4° | 109.5° |
| F05 | C25 | C24 | 107.5° | 109.5° |
| F06 | C25 | C24 | 110.0° | 109.5° |
| C25 | C24 | S03 | 108.2° | 109.5° |
| C25 | C24 | H4 | 109.8° | 109.4° |
| C25 | C24 | H5 | 109.8° | 109.5° |
| S03 | C24 | H4 | 109.8° | 109.5° |
| S03 | C24 | H5 | 109.8° | 109.5° |
| H4 | C24 | H5 | 109.4° | 109.5° |
| H6 | C18 | H7 | 109.5° | 109.4° |
| H8 | C19 | H9 | 109.5° | 109.5° |
| H8 | C19 | H10 | 109.5° | 109.4° |
| H9 | C19 | H10 | 109.5° | 109.5° |
| H12 | N14 | H13 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O10 | S04 | O11 | N14 | 117.3° | 123.0° |
| O10 | S04 | O11 | C22 | 116.8° | 122.9° |
| O10 | S04 | N14 | C22 | 124.2° | 113.5° |
| O10 | S04 | C22 | C23 | 63.6° | 48.3° |
| O10 | S04 | C22 | C20 | 116.1° | 131.5° |
| O10 | S04 | N14 | H12 | 180.0° | 66.5° |
| O10 | S04 | N14 | H13 | 60.0° | 113.6° |
| O11 | S04 | N14 | C22 | 125.3° | 113.6° |
| O11 | S04 | C22 | C23 | 46.7° | 178.7° |
| O11 | S04 | C22 | C20 | 133.6° | 1.5° |
| O11 | S04 | N14 | H12 | 69.5° | 66.4° |
| O11 | S04 | N14 | H13 | 50.5° | 113.5° |
| CL01 | C23 | C22 | S04 | 0.0° | 0.1° |
| CL01 | C23 | C22 | C21 | 179.9° | 179.9° |
| CL01 | C23 | C22 | C20 | 179.7° | 179.7° |
| CL01 | C23 | C21 | C17 | 179.9° | 179.9° |
| CL01 | C23 | C21 | H3 | 0.1° | 0.0° |
| N14 | S04 | C22 | C23 | 171.9° | 65.2° |
| N14 | S04 | C22 | C20 | 8.4° | 115.0° |
| S04 | N14 | H12 | H13 | 120.0° | 179.9° |
| S04 | C22 | C23 | C20 | 179.7° | 179.8° |
| S04 | C22 | C23 | C21 | 179.9° | 179.8° |
| S04 | C22 | C20 | C16 | 179.7° | 179.9° |
| S04 | C22 | C20 | H2 | 0.3° | 0.1° |
| C22 | S04 | N14 | H12 | 55.8° | 180.0° |
| C22 | S04 | N14 | H13 | 175.8° | 0.1° |
| C22 | C23 | C21 | C17 | 0.0° | 0.0° |
| C23 | C22 | C20 | C16 | 0.0° | 0.1° |
| C23 | C22 | C20 | H2 | 180.0° | 180.0° |
| C22 | C23 | C21 | H3 | 180.0° | 179.9° |
| C21 | C23 | C22 | C20 | 0.2° | 0.4° |
| C23 | C21 | C17 | H3 | 180.0° | 179.9° |
| C23 | C21 | C17 | C16 | 0.5° | 0.6° |
| C23 | C21 | C17 | N13 | 180.0° | 178.8° |
| C22 | C20 | C16 | H2 | 180.0° | 179.9° |
| C22 | C20 | C16 | C17 | 0.4° | 0.5° |
| C22 | C20 | C16 | S02 | 179.2° | 178.7° |
| C21 | C17 | C16 | C20 | 0.7° | 0.9° |
| C21 | C17 | C16 | N13 | 179.5° | 179.4° |
| C21 | C17 | C16 | S02 | 179.4° | 178.4° |
| C21 | C17 | N13 | C15 | 167.6° | 158.3° |
| C21 | C17 | N13 | H11 | 70.7° | 21.7° |
| C20 | C16 | C17 | S02 | 178.8° | 179.3° |
| C20 | C16 | C17 | N13 | 179.8° | 178.6° |
| C20 | C16 | S02 | O09 | 90.5° | 77.0° |
| C20 | C16 | S02 | O08 | 34.7° | 56.9° |
| C20 | C16 | S02 | N12 | 149.8° | 170.1° |
| C16 | C17 | N13 | C15 | 12.9° | 22.2° |
| C17 | C16 | S02 | O09 | 90.8° | 102.3° |
| C17 | C16 | S02 | O08 | 144.1° | 123.8° |
| C17 | C16 | S02 | N12 | 28.9° | 10.6° |
| C17 | C16 | C20 | H2 | 179.6° | 179.4° |
| C16 | C17 | C21 | H3 | 179.5° | 179.4° |
| C16 | C17 | N13 | H11 | 108.8° | 157.7° |
| N13 | C17 | C16 | S02 | 1.0° | 2.2° |
| C17 | N13 | C15 | H11 | 121.7° | 180.0° |
| C17 | N13 | C15 | N12 | 8.9° | 50.0° |
| C17 | N13 | C15 | C18 | 115.4° | 69.7° |
| C17 | N13 | C15 | H1 | 128.4° | 169.8° |
| N13 | C17 | C21 | H3 | 0.0° | 1.1° |
| C16 | S02 | O09 | O08 | 119.0° | 124.2° |
| C16 | S02 | O09 | N12 | 120.6° | 111.6° |
| C16 | S02 | O08 | N12 | 118.2° | 111.7° |
| C16 | S02 | N12 | C15 | 49.8° | 39.3° |
| C16 | S02 | N12 | C19 | 127.3° | 140.4° |
| S02 | C16 | C20 | H2 | 0.9° | 1.4° |
| N13 | C15 | N12 | S02 | 39.9° | 58.0° |
| N13 | C15 | N12 | C18 | 122.1° | 119.7° |
| N13 | C15 | N12 | H1 | 119.1° | 119.9° |
| N13 | C15 | C18 | H1 | 115.6° | 120.5° |
| N13 | C15 | N12 | C19 | 137.2° | 121.7° |
| N13 | C15 | C18 | S03 | 155.8° | 66.4° |
| N13 | C15 | C18 | H6 | 84.0° | 173.5° |
| N13 | C15 | C18 | H7 | 35.6° | 53.6° |
| O09 | S02 | O08 | N12 | 122.0° | 124.1° |
| O09 | S02 | N12 | C15 | 68.9° | 73.7° |
| O09 | S02 | N12 | C19 | 114.0° | 106.6° |
| O08 | S02 | N12 | C15 | 164.9° | 152.4° |
| O08 | S02 | N12 | C19 | 12.2° | 27.3° |
| S02 | N12 | C15 | C19 | 177.1° | 179.7° |
| S02 | N12 | C15 | C18 | 82.2° | 61.7° |
| S02 | N12 | C15 | H1 | 159.0° | 178.0° |
| S02 | N12 | C19 | H8 | 0.0° | 89.8° |
| S02 | N12 | C19 | H9 | 120.0° | 30.3° |
| S02 | N12 | C19 | H10 | 120.0° | 150.3° |
| N12 | C15 | C18 | H1 | 118.6° | 120.3° |
| N12 | C15 | C18 | S03 | 78.4° | 174.4° |
| N12 | C15 | C18 | H6 | 41.8° | 54.4° |
| N12 | C15 | C18 | H7 | 161.4° | 65.6° |
| C15 | N12 | C19 | H8 | 176.8° | 90.0° |
| C15 | N12 | C19 | H9 | 63.2° | 150.0° |
| C15 | N12 | C19 | H10 | 56.8° | 29.9° |
| N12 | C15 | N13 | H11 | 130.7° | 130.0° |
| C18 | C15 | N12 | C19 | 100.7° | 118.6° |
| C15 | C18 | S03 | H6 | 120.2° | 120.0° |
| C15 | C18 | S03 | H7 | 120.2° | 120.0° |
| C15 | C18 | S03 | C24 | 132.0° | 180.0° |
| C15 | C18 | H6 | H7 | 119.3° | 120.0° |
| C18 | C15 | N13 | H11 | 6.3° | 110.3° |
| C19 | N12 | C15 | H1 | 18.1° | 1.8° |
| N12 | C19 | H8 | H9 | 120.0° | 120.1° |
| N12 | C19 | H8 | H10 | 120.0° | 119.9° |
| N12 | C19 | H9 | H10 | 120.0° | 120.0° |
| C18 | S03 | C24 | C25 | 55.0° | 180.0° |
| S03 | C18 | C15 | H1 | 40.2° | 54.1° |
| C18 | S03 | C24 | H4 | 64.8° | 60.0° |
| C18 | S03 | C24 | H5 | 174.9° | 60.0° |
| S03 | C18 | H6 | H7 | 119.3° | 120.0° |
| F07 | C25 | F05 | F06 | 119.4° | 120.0° |
| F07 | C25 | F05 | C24 | 121.1° | 120.0° |
| F07 | C25 | F06 | C24 | 121.1° | 120.0° |
| F07 | C25 | C24 | S03 | 90.7° | 180.0° |
| F07 | C25 | C24 | H4 | 29.2° | 60.1° |
| F07 | C25 | C24 | H5 | 149.5° | 59.9° |
| F05 | C25 | F06 | C24 | 118.0° | 120.0° |
| F05 | C25 | C24 | S03 | 30.5° | 59.9° |
| F05 | C25 | C24 | H4 | 150.3° | 60.0° |
| F05 | C25 | C24 | H5 | 89.3° | 180.0° |
| F06 | C25 | C24 | S03 | 149.6° | 60.0° |
| F06 | C25 | C24 | H4 | 90.5° | 180.0° |
| F06 | C25 | C24 | H5 | 29.8° | 60.0° |
| C25 | C24 | S03 | H4 | 119.8° | 119.9° |
| C25 | C24 | S03 | H5 | 119.8° | 120.0° |
| C25 | C24 | H4 | H5 | 120.6° | 120.0° |
| S03 | C24 | H4 | H5 | 120.6° | 120.1° |
| C24 | S03 | C18 | H6 | 11.7° | 60.0° |
| C24 | S03 | C18 | H7 | 107.8° | 60.0° |
| H1 | C15 | C18 | H6 | 160.4° | 66.0° |
| H1 | C15 | C18 | H7 | 80.0° | 174.1° |
| H1 | C15 | N13 | H11 | 109.9° | 10.1° |
| H8 | C19 | H9 | H10 | 120.0° | 120.0° |
