S3F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| FE4 | S1 | sing | 2.33Å | 2.36Å | |
| S3 | FE2 | sing | 2.28Å | 2.21Å | |
| S3 | FE3 | sing | 2.27Å | 2.22Å | |
| S1 | FE2 | sing | 2.27Å | 2.26Å | |
| S1 | FE1 | sing | 2.35Å | 2.48Å | |
| FE2 | S2 | sing | 2.26Å | 2.34Å | |
| FE3 | S2 | sing | 2.28Å | 2.24Å | |
| FE1 | S2 | sing | 2.35Å | 2.24Å | |
| FE1 | O1 | sing | 1.99Å | 1.81Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| FE4 | S1 | FE2 | 106.1° | 112.8° |
| FE4 | S1 | FE1 | 78.9° | 82.7° |
| FE2 | S3 | FE3 | 77.1° | 70.8° |
| S3 | FE2 | S1 | 114.7° | 109.6° |
| S3 | FE2 | S2 | 100.4° | 109.2° |
| S3 | FE3 | S2 | 103.0° | 108.9° |
| FE2 | S1 | FE1 | 65.1° | 74.0° |
| S1 | FE2 | S2 | 110.3° | 98.0° |
| S1 | FE1 | S2 | 105.9° | 93.6° |
| S1 | FE1 | O1 | 169.2° | 178.2° |
| FE2 | S2 | FE3 | 74.1° | 70.9° |
| FE2 | S2 | FE1 | 67.8° | 74.2° |
| FE3 | S2 | FE1 | 103.0° | 79.1° |
| S2 | FE1 | O1 | 74.7° | 88.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| FE4 | S1 | FE2 | S3 | 18.3° | 4.7° |
| FE4 | S1 | FE2 | FE1 | 69.2° | 74.7° |
| FE4 | S1 | FE2 | S2 | 94.2° | 109.0° |
| FE4 | S1 | FE1 | S2 | 139.1° | 148.8° |
| FE4 | S1 | FE1 | O1 | 47.3° | 31.8° |
| S3 | FE2 | S1 | S2 | 112.5° | 113.7° |
| S3 | FE2 | S1 | FE1 | 87.5° | 79.5° |
| FE2 | S3 | FE3 | S2 | 18.2° | 3.9° |
| S3 | FE2 | S2 | FE1 | 94.2° | 79.8° |
| FE3 | S3 | FE2 | S1 | 135.6° | 110.1° |
| S3 | FE3 | S2 | FE1 | 44.6° | 73.0° |
| S1 | FE2 | S2 | FE3 | 138.8° | 117.9° |
| FE2 | S1 | FE1 | S2 | 25.4° | 32.6° |
| FE2 | S1 | FE1 | O1 | 66.5° | 148.0° |
| S1 | FE1 | S2 | FE3 | 90.5° | 105.8° |
| S1 | FE1 | S2 | O1 | 168.8° | 180.0° |
| FE2 | S2 | FE3 | FE1 | 62.0° | 76.9° |
| FE2 | S2 | FE1 | O1 | 144.9° | 147.3° |
| FE3 | S2 | FE1 | O1 | 78.3° | 74.3° |
