XCC
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
FE1 | S2 | sing | 2.19Å | 2.26Å | |
FE1 | S4 | sing | 2.21Å | 2.31Å | |
FE1 | S3 | sing | 2.21Å | 2.34Å | |
FE2 | S3 | sing | 2.19Å | 1.94Å | |
FE3 | S1 | sing | 2.21Å | 2.32Å | |
FE3 | S2 | sing | 2.19Å | 2.31Å | |
FE3 | S4 | sing | 2.21Å | 2.26Å | |
FE4 | S1 | sing | 2.20Å | 2.28Å | |
FE4 | S2 | sing | 2.19Å | 2.32Å | |
FE4 | S3 | sing | 2.20Å | 2.28Å | |
S1 | NI | sing | 2.48Å | 2.27Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
S2 | FE1 | S4 | 103.4° | 82.9° |
S2 | FE1 | S3 | 102.5° | 84.8° |
FE1 | S2 | FE3 | 74.4° | 88.5° |
FE1 | S2 | FE4 | 74.9° | 86.2° |
S4 | FE1 | S3 | 109.7° | 147.2° |
FE1 | S4 | FE3 | 74.4° | 87.7° |
FE1 | S3 | FE2 | 104.7° | 175.6° |
FE1 | S3 | FE4 | 74.1° | 85.6° |
FE2 | S3 | FE4 | 130.1° | 90.0° |
S1 | FE3 | S2 | 101.6° | 84.8° |
S1 | FE3 | S4 | 104.4° | 147.2° |
FE3 | S1 | FE4 | 76.7° | 85.6° |
FE3 | S1 | NI | 75.0° | 175.6° |
S2 | FE3 | S4 | 103.5° | 82.9° |
FE3 | S2 | FE4 | 76.1° | 86.3° |
S1 | FE4 | S2 | 102.2° | 84.9° |
S1 | FE4 | S3 | 107.1° | 150.4° |
FE4 | S1 | NI | 89.3° | 90.0° |
S2 | FE4 | S3 | 102.3° | 84.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
S2 | FE1 | S4 | S3 | 108.8° | 68.8° |
S2 | FE1 | S3 | FE2 | 147.4° | 31.7° |
FE1 | S2 | FE3 | S1 | 91.9° | 118.1° |
FE1 | S2 | FE3 | FE4 | 77.9° | 86.3° |
S2 | FE1 | S4 | FE3 | 16.1° | 31.2° |
FE1 | S2 | FE4 | S1 | 91.5° | 120.4° |
S2 | FE1 | S3 | FE4 | 19.2° | 31.5° |
S4 | FE1 | S3 | FE2 | 38.0° | 36.6° |
FE1 | S4 | FE3 | S1 | 90.1° | 37.6° |
S4 | FE1 | S2 | FE4 | 95.2° | 117.8° |
S4 | FE1 | S3 | FE4 | 90.1° | 36.8° |
FE1 | S3 | FE2 | FE4 | 81.4° | 0.2° |
S3 | FE1 | S2 | FE3 | 98.3° | 118.1° |
S3 | FE1 | S4 | FE3 | 92.7° | 37.6° |
FE1 | S3 | FE4 | S1 | 88.4° | 38.7° |
FE2 | S3 | FE4 | S1 | 7.7° | 141.3° |
FE2 | S3 | FE4 | S2 | 114.7° | 148.5° |
S1 | FE3 | S2 | S4 | 108.0° | 149.5° |
FE3 | S1 | FE4 | NI | 74.7° | 180.0° |
S1 | FE3 | S2 | FE4 | 14.0° | 31.7° |
FE3 | S1 | FE4 | S3 | 92.9° | 38.7° |
FE3 | S2 | FE4 | S3 | 96.5° | 120.4° |
S2 | FE3 | S1 | NI | 107.1° | 31.8° |
S4 | FE3 | S1 | FE4 | 93.1° | 36.7° |
S4 | FE3 | S2 | FE4 | 94.0° | 117.8° |
S4 | FE3 | S1 | NI | 0.2° | 36.5° |
S1 | FE4 | S2 | S3 | 110.8° | 152.2° |
S2 | FE4 | S1 | NI | 88.9° | 148.4° |
S3 | FE4 | S1 | NI | 18.2° | 141.3° |