4WX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O7 | C7 | trip | 1.22Å | 1.16Å | |
| C7 | FE2 | sing | 1.77Å | 1.76Å | |
| FE2 | C5 | sing | 1.80Å | 1.86Å | |
| FE2 | C6 | sing | 1.77Å | 1.92Å | |
| FE2 | S1 | sing | 2.23Å | 2.35Å | |
| FE2 | S2 | sing | 2.23Å | 2.34Å | |
| C5 | O5 | doub | 1.22Å | 1.19Å | |
| C5 | FE1 | sing | 1.81Å | 2.13Å | |
| C6 | N6 | trip | 1.25Å | 1.13Å | |
| S1 | FE1 | sing | 2.33Å | 2.38Å | |
| S1 | C1 | sing | 1.80Å | 1.87Å | |
| S2 | FE1 | sing | 2.33Å | 2.29Å | |
| S2 | C2 | sing | 1.80Å | 1.91Å | |
| FE1 | C3 | sing | 1.81Å | 1.72Å | |
| FE1 | C4 | sing | 1.81Å | 1.84Å | |
| C3 | O3 | trip | 1.22Å | 1.20Å | |
| C4 | N4 | trip | 1.25Å | 1.22Å | |
| C2 | S3 | sing | 1.79Å | 1.53Å | |
| S3 | C1 | sing | 1.79Å | 1.52Å | |
| C2 | H7 | sing | 0.97Å | 1.10Å | |
| C2 | H8 | sing | 0.97Å | 1.10Å | |
| C1 | H9 | sing | 0.97Å | 1.10Å | |
| C1 | H10 | sing | 0.97Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O7 | C7 | FE2 | 174.2° | 179.9° |
| C7 | FE2 | C5 | 89.5° | 90.6° |
| C7 | FE2 | C6 | 97.1° | 89.9° |
| C7 | FE2 | S1 | 91.0° | 89.5° |
| C7 | FE2 | S2 | 177.6° | 179.2° |
| C5 | FE2 | C6 | 85.9° | 96.2° |
| C5 | FE2 | S1 | 93.9° | 88.7° |
| C5 | FE2 | S2 | 92.4° | 88.6° |
| FE2 | C5 | O5 | 150.6° | 128.2° |
| FE2 | C5 | FE1 | 80.3° | 88.2° |
| C6 | FE2 | S1 | 171.9° | 175.0° |
| C6 | FE2 | S2 | 84.5° | 90.0° |
| FE2 | C6 | N6 | 170.9° | 179.8° |
| S1 | FE2 | S2 | 87.3° | 90.6° |
| FE2 | S1 | FE1 | 66.0° | 66.8° |
| FE2 | S1 | C1 | 100.6° | 112.5° |
| FE2 | S2 | FE1 | 67.7° | 66.8° |
| FE2 | S2 | C2 | 102.9° | 113.8° |
| O5 | C5 | FE1 | 129.1° | 126.8° |
| C5 | FE1 | S1 | 86.5° | 85.4° |
| C5 | FE1 | S2 | 87.4° | 85.2° |
| C5 | FE1 | C3 | 84.1° | 97.1° |
| C5 | FE1 | C4 | 84.1° | 91.7° |
| FE1 | S1 | C1 | 112.1° | 112.1° |
| S1 | FE1 | S2 | 87.9° | 85.9° |
| S1 | FE1 | C3 | 170.6° | 175.2° |
| S1 | FE1 | C4 | 83.9° | 90.8° |
| S1 | C1 | S3 | 126.8° | 109.7° |
| S1 | C1 | H9 | 105.0° | 109.2° |
| S1 | C1 | H10 | 105.0° | 109.1° |
| FE1 | S2 | C2 | 106.9° | 111.7° |
| S2 | FE1 | C3 | 90.8° | 90.3° |
| S2 | FE1 | C4 | 168.6° | 175.6° |
| S2 | C2 | S3 | 121.7° | 110.0° |
| S2 | C2 | H7 | 106.4° | 109.1° |
| S2 | C2 | H8 | 106.3° | 109.0° |
| C3 | FE1 | C4 | 95.9° | 93.3° |
| FE1 | C3 | O3 | 167.6° | 179.9° |
| FE1 | C4 | N4 | 177.7° | 180.0° |
| C2 | S3 | C1 | 97.5° | 102.0° |
| S3 | C2 | H7 | 106.4° | 109.6° |
| S3 | C2 | H8 | 106.3° | 109.5° |
| S3 | C1 | H9 | 104.9° | 109.6° |
| S3 | C1 | H10 | 105.0° | 109.6° |
| H7 | C2 | H8 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O7 | C7 | FE2 | C5 | 69.7° | 59.1° |
| O7 | C7 | FE2 | C6 | 155.5° | 155.3° |
| O7 | C7 | FE2 | S1 | 24.2° | 29.7° |
| O7 | C7 | FE2 | S2 | 71.3° | 67.9° |
| C7 | FE2 | C5 | C6 | 97.2° | 90.0° |
| C7 | FE2 | C5 | S1 | 91.0° | 89.5° |
| C7 | FE2 | C5 | S2 | 178.5° | 179.9° |
| C7 | FE2 | C6 | S1 | 177.8° | 83.3° |
| C7 | FE2 | C6 | S2 | 178.2° | 179.2° |
| C7 | FE2 | S1 | S2 | 178.2° | 179.2° |
| C7 | FE2 | C5 | O5 | 45.8° | 87.9° |
| C7 | FE2 | C5 | FE1 | 135.8° | 134.7° |
| C7 | FE2 | C6 | N6 | 3.7° | 0.6° |
| C7 | FE2 | S1 | FE1 | 132.3° | 127.6° |
| C7 | FE2 | S1 | C1 | 118.1° | 127.1° |
| C7 | FE2 | S2 | FE1 | 98.7° | 46.0° |
| C7 | FE2 | S2 | C2 | 4.5° | 150.4° |
| C5 | FE2 | C6 | S1 | 88.8° | 173.9° |
| C5 | FE2 | C6 | S2 | 92.8° | 88.6° |
| C5 | FE2 | S1 | S2 | 92.2° | 88.6° |
| FE2 | C5 | O5 | FE1 | 178.1° | 122.5° |
| C5 | FE2 | C6 | N6 | 92.7° | 91.3° |
| C5 | FE2 | S1 | FE1 | 42.7° | 36.9° |
| C5 | FE2 | S1 | C1 | 152.3° | 142.3° |
| C5 | FE2 | S2 | FE1 | 42.3° | 37.1° |
| C5 | FE2 | S2 | C2 | 145.5° | 141.6° |
| FE2 | C5 | FE1 | C3 | 135.2° | 132.8° |
| FE2 | C5 | FE1 | C4 | 128.3° | 133.6° |
| C6 | FE2 | S1 | S2 | 3.9° | 97.5° |
| C6 | FE2 | C5 | O5 | 51.4° | 2.1° |
| C6 | FE2 | C5 | FE1 | 127.1° | 135.3° |
| C6 | FE2 | S1 | FE1 | 45.6° | 149.2° |
| C6 | FE2 | S1 | C1 | 64.1° | 43.8° |
| C6 | FE2 | S2 | FE1 | 127.9° | 133.3° |
| C6 | FE2 | S2 | C2 | 128.8° | 122.2° |
| S1 | FE2 | C5 | O5 | 136.8° | 177.3° |
| S1 | FE2 | C6 | N6 | 178.5° | 82.6° |
| FE2 | S1 | FE1 | C1 | 92.1° | 105.9° |
| S1 | FE2 | S2 | FE1 | 51.5° | 51.6° |
| S1 | FE2 | S2 | C2 | 51.7° | 52.9° |
| FE2 | S1 | FE1 | C3 | 31.4° | 85.1° |
| FE2 | S1 | FE1 | C4 | 120.8° | 128.3° |
| FE2 | S1 | C1 | S3 | 8.7° | 73.5° |
| FE2 | S1 | C1 | H9 | 131.0° | 166.4° |
| FE2 | S1 | C1 | H10 | 113.6° | 46.6° |
| S2 | FE2 | C5 | O5 | 135.7° | 92.0° |
| S2 | FE2 | C6 | N6 | 174.6° | 179.9° |
| S2 | FE2 | S1 | C1 | 60.1° | 53.7° |
| FE2 | S2 | FE1 | C2 | 97.4° | 107.6° |
| FE2 | S2 | FE1 | C3 | 120.2° | 133.9° |
| FE2 | S2 | FE1 | C4 | 6.0° | 9.1° |
| FE2 | S2 | C2 | S3 | 11.8° | 70.9° |
| FE2 | S2 | C2 | H7 | 133.5° | 49.5° |
| FE2 | S2 | C2 | H8 | 109.9° | 169.1° |
| O5 | C5 | FE1 | S1 | 137.0° | 178.5° |
| O5 | C5 | FE1 | S2 | 135.0° | 95.3° |
| O5 | C5 | FE1 | C3 | 43.9° | 5.6° |
| O5 | C5 | FE1 | C4 | 52.7° | 87.9° |
| C5 | FE1 | S1 | S2 | 87.5° | 85.5° |
| C5 | FE1 | S1 | C3 | 5.0° | 121.8° |
| C5 | FE1 | S1 | C4 | 84.4° | 91.7° |
| C5 | FE1 | S1 | C1 | 128.4° | 142.6° |
| C5 | FE1 | S2 | C3 | 84.1° | 97.1° |
| C5 | FE1 | S2 | C4 | 42.0° | 45.9° |
| C5 | FE1 | S2 | C2 | 133.4° | 144.4° |
| C5 | FE1 | C3 | C4 | 83.4° | 92.1° |
| C5 | FE1 | C3 | O3 | 163.1° | 152.9° |
| C5 | FE1 | C4 | N4 | 100.9° | 139.4° |
| S1 | FE1 | S2 | C3 | 170.7° | 177.2° |
| S1 | FE1 | S2 | C4 | 44.6° | 39.9° |
| S1 | FE1 | S2 | C2 | 46.8° | 58.7° |
| S1 | FE1 | C3 | C4 | 88.5° | 146.5° |
| S1 | FE1 | C3 | O3 | 158.1° | 31.5° |
| S1 | FE1 | C4 | N4 | 172.0° | 54.0° |
| FE1 | S1 | C1 | S3 | 59.5° | 0.5° |
| FE1 | S1 | C1 | H9 | 62.8° | 120.6° |
| FE1 | S1 | C1 | H10 | 178.2° | 119.6° |
| C1 | S1 | FE1 | S2 | 40.9° | 57.1° |
| C1 | S1 | FE1 | C3 | 123.4° | 20.8° |
| C1 | S1 | FE1 | C4 | 147.1° | 125.7° |
| S1 | C1 | S3 | C2 | 64.6° | 75.6° |
| S1 | C1 | S3 | H9 | 122.3° | 119.8° |
| S1 | C1 | S3 | H10 | 122.3° | 119.8° |
| S1 | C1 | H9 | H10 | 112.2° | 119.5° |
| S2 | FE1 | C3 | C4 | 170.7° | 177.3° |
| S2 | FE1 | C3 | O3 | 75.8° | 67.7° |
| S2 | FE1 | C4 | N4 | 143.1° | 93.7° |
| FE1 | S2 | C2 | S3 | 82.2° | 2.4° |
| FE1 | S2 | C2 | H7 | 156.1° | 122.7° |
| FE1 | S2 | C2 | H8 | 39.5° | 117.7° |
| C2 | S2 | FE1 | C3 | 142.5° | 118.5° |
| C2 | S2 | FE1 | C4 | 91.4° | 98.5° |
| S2 | C2 | S3 | H7 | 121.7° | 120.0° |
| S2 | C2 | S3 | H8 | 121.7° | 119.8° |
| S2 | C2 | S3 | C1 | 76.8° | 73.8° |
| S2 | C2 | H7 | H8 | 114.5° | 119.3° |
| C3 | FE1 | C4 | N4 | 17.4° | 123.4° |
| C4 | FE1 | C3 | O3 | 113.5° | 115.0° |
| S3 | C2 | H7 | H8 | 114.5° | 120.1° |
| C2 | S3 | C1 | H9 | 57.7° | 164.6° |
| C2 | S3 | C1 | H10 | 173.1° | 44.2° |
| C1 | S3 | C2 | H7 | 161.4° | 46.2° |
| C1 | S3 | C2 | H8 | 44.8° | 166.4° |
| S3 | C1 | H9 | H10 | 112.2° | 120.4° |
