XCC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| FE1 | S2 | sing | 0.00Å | 2.26Å | |
| FE1 | S4 | sing | 0.00Å | 2.31Å | |
| FE1 | S3 | sing | 0.00Å | 2.34Å | |
| FE2 | S3 | sing | 0.00Å | 1.94Å | |
| FE3 | S1 | sing | 0.00Å | 2.32Å | |
| FE3 | S2 | sing | 0.00Å | 2.31Å | |
| FE3 | S4 | sing | 0.00Å | 2.26Å | |
| FE4 | S1 | sing | 0.00Å | 2.28Å | |
| FE4 | S2 | sing | 0.00Å | 2.32Å | |
| FE4 | S3 | sing | 0.00Å | 2.28Å | |
| S1 | NI | sing | 0.00Å | 2.27Å | |
| S4 | NI | sing | 0.00Å | 2.29Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S2 | FE1 | S4 | 103.4° | 90.0° |
| S2 | FE1 | S3 | 102.5° | 90.0° |
| FE1 | S2 | FE3 | 74.4° | 90.0° |
| FE1 | S2 | FE4 | 74.9° | 90.0° |
| S4 | FE1 | S3 | 109.7° | 90.0° |
| FE1 | S4 | FE3 | 74.4° | 90.0° |
| FE1 | S4 | NI | 86.2° | 90.0° |
| FE1 | S3 | FE2 | 104.7° | 90.0° |
| FE1 | S3 | FE4 | 74.1° | 90.0° |
| FE2 | S3 | FE4 | 130.1° | 90.0° |
| S1 | FE3 | S2 | 101.6° | 90.0° |
| S1 | FE3 | S4 | 104.4° | 90.0° |
| FE3 | S1 | FE4 | 76.7° | 90.0° |
| FE3 | S1 | NI | 75.0° | 90.0° |
| S2 | FE3 | S4 | 103.5° | 90.0° |
| FE3 | S2 | FE4 | 76.1° | 90.0° |
| FE3 | S4 | NI | 75.9° | 90.0° |
| S1 | FE4 | S2 | 102.2° | 90.0° |
| S1 | FE4 | S3 | 107.1° | 90.0° |
| FE4 | S1 | NI | 89.3° | 90.0° |
| S2 | FE4 | S3 | 102.3° | 90.0° |
| S1 | NI | S4 | 104.7° | 90.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S2 | FE1 | S4 | S3 | 108.8° | 90.0° |
| S2 | FE1 | S3 | FE2 | 147.4° | 90.0° |
| FE1 | S2 | FE3 | S1 | 91.9° | 90.0° |
| FE1 | S2 | FE3 | FE4 | 77.9° | 90.0° |
| S2 | FE1 | S4 | FE3 | 16.1° | 90.0° |
| FE1 | S2 | FE4 | S1 | 91.5° | 90.0° |
| S2 | FE1 | S3 | FE4 | 19.2° | 90.0° |
| S2 | FE1 | S4 | NI | 92.5° | 90.0° |
| S4 | FE1 | S3 | FE2 | 38.0° | 90.0° |
| FE1 | S4 | FE3 | S1 | 90.1° | 90.0° |
| FE1 | S4 | FE3 | NI | 90.0° | 90.0° |
| S4 | FE1 | S2 | FE4 | 95.2° | 90.0° |
| S4 | FE1 | S3 | FE4 | 90.1° | 90.0° |
| FE1 | S4 | NI | S1 | 75.1° | 90.0° |
| FE1 | S3 | FE2 | FE4 | 81.4° | 90.0° |
| S3 | FE1 | S2 | FE3 | 98.3° | 90.0° |
| S3 | FE1 | S4 | FE3 | 92.7° | 90.0° |
| FE1 | S3 | FE4 | S1 | 88.4° | 90.0° |
| S3 | FE1 | S4 | NI | 16.2° | 90.0° |
| FE2 | S3 | FE4 | S1 | 7.7° | 90.0° |
| FE2 | S3 | FE4 | S2 | 114.7° | 90.0° |
| S1 | FE3 | S2 | S4 | 108.0° | 90.0° |
| FE3 | S1 | FE4 | NI | 74.7° | 90.0° |
| S1 | FE3 | S2 | FE4 | 14.0° | 90.0° |
| FE3 | S1 | FE4 | S3 | 92.9° | 90.0° |
| S1 | FE3 | S4 | NI | 0.2° | 90.0° |
| FE3 | S2 | FE4 | S3 | 96.5° | 90.0° |
| S2 | FE3 | S1 | NI | 107.1° | 90.0° |
| S2 | FE3 | S4 | NI | 105.7° | 90.0° |
| S4 | FE3 | S1 | FE4 | 93.1° | 90.0° |
| S4 | FE3 | S2 | FE4 | 94.0° | 90.0° |
| S1 | FE4 | S2 | S3 | 110.8° | 90.0° |
| FE4 | S1 | NI | S4 | 76.6° | 90.0° |
| S2 | FE4 | S1 | NI | 88.9° | 90.0° |
| S3 | FE4 | S1 | NI | 18.2° | 90.0° |






