WCC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NI | S1 | sing | 2.29Å | 2.26Å | |
| NI | S3 | sing | 2.40Å | 2.55Å | |
| NI | S4 | sing | 2.29Å | 2.26Å | |
| FE1 | S2 | sing | 2.28Å | 2.21Å | |
| FE1 | S3 | sing | 2.26Å | 2.30Å | |
| FE1 | S4 | sing | 2.27Å | 2.30Å | |
| FE3 | S1 | sing | 2.29Å | 2.30Å | |
| FE3 | S2 | sing | 2.27Å | 2.30Å | |
| FE3 | S4 | sing | 2.29Å | 2.24Å | |
| FE4 | S1 | sing | 2.27Å | 2.28Å | |
| FE4 | S2 | sing | 2.27Å | 2.27Å | |
| FE4 | S3 | sing | 2.27Å | 2.25Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | NI | S3 | 98.2° | 94.8° |
| S1 | NI | S4 | 107.3° | 113.6° |
| NI | S1 | FE3 | 71.7° | 66.5° |
| NI | S1 | FE4 | 77.4° | 80.6° |
| S3 | NI | S4 | 100.7° | 94.7° |
| NI | S3 | FE1 | 71.1° | 78.3° |
| NI | S3 | FE4 | 72.1° | 78.3° |
| NI | S4 | FE1 | 76.7° | 80.4° |
| NI | S4 | FE3 | 72.7° | 66.5° |
| S2 | FE1 | S3 | 104.3° | 108.5° |
| S2 | FE1 | S4 | 104.0° | 106.4° |
| FE1 | S2 | FE3 | 74.1° | 69.9° |
| FE1 | S2 | FE4 | 73.7° | 70.8° |
| S3 | FE1 | S4 | 107.5° | 98.8° |
| FE1 | S3 | FE4 | 72.5° | 71.2° |
| FE1 | S4 | FE3 | 73.5° | 69.7° |
| S1 | FE3 | S2 | 103.9° | 105.6° |
| S1 | FE3 | S4 | 106.4° | 113.0° |
| FE3 | S1 | FE4 | 73.3° | 69.6° |
| S2 | FE3 | S4 | 103.0° | 105.8° |
| FE3 | S2 | FE4 | 73.3° | 70.0° |
| S1 | FE4 | S2 | 105.4° | 106.4° |
| S1 | FE4 | S3 | 106.8° | 98.6° |
| S2 | FE4 | S3 | 103.7° | 108.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | NI | S3 | S4 | 109.4° | 114.2° |
| S1 | NI | S3 | FE1 | 94.6° | 93.5° |
| S1 | NI | S4 | FE1 | 87.7° | 76.9° |
| NI | S1 | FE3 | FE4 | 82.0° | 88.4° |
| NI | S1 | FE3 | S2 | 97.4° | 110.3° |
| S1 | NI | S4 | FE3 | 11.1° | 5.0° |
| NI | S1 | FE4 | S2 | 90.1° | 90.4° |
| S1 | NI | S3 | FE4 | 17.4° | 20.6° |
| NI | S3 | FE1 | S2 | 95.0° | 89.7° |
| NI | S3 | FE1 | FE4 | 76.5° | 81.5° |
| S3 | NI | S4 | FE1 | 14.4° | 20.4° |
| S3 | NI | S1 | FE3 | 93.1° | 92.3° |
| S3 | NI | S4 | FE3 | 91.0° | 92.3° |
| NI | S3 | FE4 | S2 | 93.2° | 89.7° |
| NI | S4 | FE1 | S2 | 93.6° | 90.4° |
| NI | S4 | FE1 | FE3 | 75.6° | 68.4° |
| NI | S4 | FE3 | S2 | 98.1° | 110.2° |
| S4 | NI | S1 | FE4 | 87.2° | 76.8° |
| S4 | NI | S3 | FE4 | 92.0° | 93.6° |
| S2 | FE1 | S3 | S4 | 110.0° | 110.6° |
| FE1 | S2 | FE3 | S1 | 92.9° | 98.1° |
| FE1 | S2 | FE3 | FE4 | 77.4° | 76.2° |
| S2 | FE1 | S4 | FE3 | 18.1° | 22.0° |
| FE1 | S2 | FE4 | S1 | 93.6° | 97.1° |
| S2 | FE1 | S3 | FE4 | 18.5° | 8.2° |
| S3 | FE1 | S2 | FE3 | 95.0° | 83.3° |
| S3 | FE1 | S4 | FE3 | 92.1° | 90.3° |
| FE1 | S3 | FE4 | S1 | 93.2° | 102.4° |
| FE1 | S4 | FE3 | S1 | 91.7° | 93.1° |
| S4 | FE1 | S2 | FE4 | 94.4° | 97.3° |
| S4 | FE1 | S3 | FE4 | 91.5° | 102.4° |
| S1 | FE3 | S2 | S4 | 110.8° | 120.0° |
| S1 | FE3 | S2 | FE4 | 15.5° | 21.9° |
| FE3 | S1 | FE4 | S3 | 94.2° | 90.1° |
| FE3 | S2 | FE4 | S3 | 96.3° | 83.0° |
| S4 | FE3 | S1 | FE4 | 92.9° | 93.3° |
| S4 | FE3 | S2 | FE4 | 95.3° | 98.1° |
| S1 | FE4 | S2 | S3 | 112.1° | 105.2° |
