WCC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NI | S1 | sing | 2.26Å | 2.26Å | |
| NI | S3 | sing | 2.55Å | 2.55Å | |
| NI | S4 | sing | 2.26Å | 2.26Å | |
| FE1 | S2 | sing | 2.21Å | 2.21Å | |
| FE1 | S3 | sing | 2.30Å | 2.30Å | |
| FE1 | S4 | sing | 2.30Å | 2.30Å | |
| FE3 | S1 | sing | 2.30Å | 2.30Å | |
| FE3 | S2 | sing | 2.30Å | 2.30Å | |
| FE3 | S4 | sing | 2.24Å | 2.24Å | |
| FE4 | S1 | sing | 2.28Å | 2.28Å | |
| FE4 | S2 | sing | 2.27Å | 2.27Å | |
| FE4 | S3 | sing | 2.25Å | 2.25Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | NI | S3 | 98.2° | 98.2° |
| S1 | NI | S4 | 107.3° | 107.3° |
| NI | S1 | FE3 | 71.7° | 71.7° |
| NI | S1 | FE4 | 77.4° | 77.4° |
| S3 | NI | S4 | 100.7° | 100.7° |
| NI | S3 | FE1 | 71.1° | 71.1° |
| NI | S3 | FE4 | 72.1° | 72.1° |
| NI | S4 | FE1 | 76.7° | 76.7° |
| NI | S4 | FE3 | 72.7° | 72.7° |
| S2 | FE1 | S3 | 104.3° | 104.3° |
| S2 | FE1 | S4 | 104.0° | 104.0° |
| FE1 | S2 | FE3 | 74.1° | 74.1° |
| FE1 | S2 | FE4 | 73.7° | 73.7° |
| S3 | FE1 | S4 | 107.5° | 107.5° |
| FE1 | S3 | FE4 | 72.5° | 72.5° |
| FE1 | S4 | FE3 | 73.5° | 73.5° |
| S1 | FE3 | S2 | 103.9° | 103.9° |
| S1 | FE3 | S4 | 106.4° | 106.4° |
| FE3 | S1 | FE4 | 73.3° | 73.3° |
| S2 | FE3 | S4 | 103.0° | 103.0° |
| FE3 | S2 | FE4 | 73.3° | 73.3° |
| S1 | FE4 | S2 | 105.4° | 105.4° |
| S1 | FE4 | S3 | 106.8° | 106.8° |
| S2 | FE4 | S3 | 103.7° | 103.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | NI | S3 | S4 | 109.4° | 109.4° |
| S1 | NI | S3 | FE1 | 94.6° | 94.6° |
| S1 | NI | S4 | FE1 | 87.7° | 87.7° |
| NI | S1 | FE3 | FE4 | 82.0° | 82.0° |
| NI | S1 | FE3 | S2 | 97.4° | 97.4° |
| S1 | NI | S4 | FE3 | 11.1° | 11.1° |
| NI | S1 | FE4 | S2 | 90.1° | 90.1° |
| S1 | NI | S3 | FE4 | 17.4° | 17.4° |
| NI | S3 | FE1 | S2 | 95.0° | 95.0° |
| NI | S3 | FE1 | FE4 | 76.5° | 76.5° |
| S3 | NI | S4 | FE1 | 14.4° | 14.4° |
| S3 | NI | S1 | FE3 | 93.1° | 93.1° |
| S3 | NI | S4 | FE3 | 91.0° | 91.0° |
| NI | S3 | FE4 | S2 | 93.2° | 93.2° |
| NI | S4 | FE1 | S2 | 93.6° | 93.6° |
| NI | S4 | FE1 | FE3 | 75.6° | 75.6° |
| NI | S4 | FE3 | S2 | 98.1° | 98.1° |
| S4 | NI | S1 | FE4 | 87.2° | 87.2° |
| S4 | NI | S3 | FE4 | 92.0° | 92.0° |
| S2 | FE1 | S3 | S4 | 110.0° | 110.0° |
| FE1 | S2 | FE3 | S1 | 92.9° | 92.9° |
| FE1 | S2 | FE3 | FE4 | 77.4° | 77.4° |
| S2 | FE1 | S4 | FE3 | 18.1° | 18.1° |
| FE1 | S2 | FE4 | S1 | 93.6° | 93.6° |
| S2 | FE1 | S3 | FE4 | 18.5° | 18.5° |
| S3 | FE1 | S2 | FE3 | 95.0° | 95.0° |
| S3 | FE1 | S4 | FE3 | 92.1° | 92.1° |
| FE1 | S3 | FE4 | S1 | 93.2° | 93.2° |
| FE1 | S4 | FE3 | S1 | 91.7° | 91.7° |
| S4 | FE1 | S2 | FE4 | 94.4° | 94.4° |
| S4 | FE1 | S3 | FE4 | 91.5° | 91.5° |
| S1 | FE3 | S2 | S4 | 110.8° | 110.8° |
| S1 | FE3 | S2 | FE4 | 15.5° | 15.5° |
| FE3 | S1 | FE4 | S3 | 94.2° | 94.2° |
| FE3 | S2 | FE4 | S3 | 96.3° | 96.3° |
| S4 | FE3 | S1 | FE4 | 92.9° | 92.9° |
| S4 | FE3 | S2 | FE4 | 95.3° | 95.3° |
| S1 | FE4 | S2 | S3 | 112.1° | 112.1° |
