NFS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NI1 | S2 | sing | 2.24Å | 2.34Å | |
| NI1 | S3 | sing | 2.24Å | 2.30Å | |
| NI1 | S5 | sing | 2.24Å | 2.35Å | |
| FE1 | S1 | sing | 2.33Å | 2.28Å | |
| FE1 | S2 | sing | 2.33Å | 2.37Å | |
| FE2 | S1 | sing | 2.28Å | 2.36Å | |
| FE2 | S4 | sing | 2.27Å | 2.36Å | |
| FE2 | S5 | sing | 2.28Å | 2.31Å | |
| FE3 | S3 | sing | 2.27Å | 2.21Å | |
| FE3 | S4 | sing | 2.27Å | 2.36Å | |
| FE3 | S5 | sing | 2.27Å | 2.18Å | |
| FE4 | S1 | sing | 2.28Å | 2.24Å | |
| FE4 | S3 | sing | 2.27Å | 2.37Å | |
| FE4 | S4 | sing | 2.28Å | 2.41Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S2 | NI1 | S3 | 89.9° | 87.6° |
| S2 | NI1 | S5 | 157.1° | 177.4° |
| NI1 | S2 | FE1 | 73.5° | 68.2° |
| S3 | NI1 | S5 | 95.7° | 94.8° |
| NI1 | S3 | FE3 | 80.6° | 85.8° |
| NI1 | S3 | FE4 | 91.5° | 94.2° |
| NI1 | S5 | FE2 | 103.4° | 92.8° |
| NI1 | S5 | FE3 | 79.9° | 85.8° |
| S1 | FE1 | S2 | 133.3° | 120.7° |
| FE1 | S1 | FE2 | 111.5° | 118.8° |
| FE1 | S1 | FE4 | 94.5° | 109.2° |
| S1 | FE2 | S4 | 98.9° | 105.1° |
| S1 | FE2 | S5 | 111.6° | 109.0° |
| FE2 | S1 | FE4 | 72.5° | 69.0° |
| S4 | FE2 | S5 | 103.1° | 107.4° |
| FE2 | S4 | FE3 | 71.1° | 70.8° |
| FE2 | S4 | FE4 | 69.7° | 69.2° |
| FE2 | S5 | FE3 | 75.4° | 70.6° |
| S3 | FE3 | S4 | 110.9° | 108.2° |
| S3 | FE3 | S5 | 103.7° | 93.5° |
| FE3 | S3 | FE4 | 69.9° | 71.0° |
| S4 | FE3 | S5 | 107.3° | 108.0° |
| FE3 | S4 | FE4 | 66.7° | 70.7° |
| S1 | FE4 | S3 | 125.1° | 107.7° |
| S1 | FE4 | S4 | 100.9° | 104.8° |
| S3 | FE4 | S4 | 104.1° | 107.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S2 | NI1 | S3 | S5 | 157.8° | 178.9° |
| NI1 | S2 | FE1 | S1 | 55.6° | 49.9° |
| S2 | NI1 | S5 | FE2 | 34.1° | 83.4° |
| S2 | NI1 | S3 | FE3 | 160.8° | 176.7° |
| S2 | NI1 | S5 | FE3 | 106.4° | 153.8° |
| S2 | NI1 | S3 | FE4 | 91.5° | 106.2° |
| S3 | NI1 | S2 | FE1 | 102.0° | 111.8° |
| S3 | NI1 | S5 | FE2 | 69.1° | 72.5° |
| NI1 | S3 | FE3 | FE4 | 95.1° | 95.9° |
| NI1 | S3 | FE3 | S4 | 118.2° | 108.1° |
| S3 | NI1 | S5 | FE3 | 3.1° | 2.2° |
| NI1 | S3 | FE4 | S1 | 13.4° | 16.3° |
| NI1 | S3 | FE4 | S4 | 101.2° | 96.2° |
| S5 | NI1 | S2 | FE1 | 2.3° | 44.2° |
| NI1 | S5 | FE2 | S1 | 16.0° | 15.0° |
| NI1 | S5 | FE2 | S4 | 89.3° | 98.4° |
| NI1 | S5 | FE2 | FE3 | 75.6° | 84.6° |
| NI1 | S5 | FE3 | S4 | 120.8° | 108.2° |
| S5 | NI1 | S3 | FE4 | 66.2° | 72.7° |
| FE1 | S1 | FE2 | FE4 | 87.9° | 101.0° |
| FE1 | S1 | FE2 | S4 | 120.2° | 127.3° |
| FE1 | S1 | FE2 | S5 | 12.3° | 12.4° |
| FE1 | S1 | FE4 | S3 | 26.9° | 26.1° |
| FE1 | S1 | FE4 | S4 | 143.0° | 140.5° |
| S2 | FE1 | S1 | FE2 | 70.1° | 67.3° |
| S2 | FE1 | S1 | FE4 | 2.8° | 8.7° |
| S1 | FE2 | S4 | S5 | 114.7° | 116.0° |
| S1 | FE2 | S4 | FE3 | 101.9° | 102.3° |
| S1 | FE2 | S5 | FE3 | 91.6° | 99.6° |
| FE2 | S1 | FE4 | S3 | 84.2° | 88.3° |
| S1 | FE2 | S4 | FE4 | 30.5° | 26.3° |
| FE2 | S4 | FE3 | S3 | 98.6° | 86.1° |
| FE2 | S4 | FE3 | FE4 | 75.4° | 74.0° |
| S4 | FE2 | S5 | FE3 | 13.6° | 13.8° |
| FE2 | S4 | FE4 | S3 | 98.3° | 88.2° |
| FE2 | S5 | FE3 | S3 | 103.5° | 96.6° |
| S5 | FE2 | S1 | FE4 | 75.6° | 88.6° |
| S5 | FE2 | S4 | FE4 | 84.3° | 89.7° |
| S3 | FE3 | S4 | S5 | 112.6° | 100.0° |
| FE3 | S3 | FE4 | S1 | 92.8° | 100.4° |
| S3 | FE3 | S4 | FE4 | 23.3° | 12.1° |
| FE3 | S4 | FE4 | S1 | 110.0° | 102.4° |
| S5 | FE3 | S3 | FE4 | 91.7° | 98.0° |
| S5 | FE3 | S4 | FE4 | 89.3° | 87.9° |
| S1 | FE4 | S3 | S4 | 114.6° | 112.5° |
