A1IW2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | FE1 | sing | 2.19Å | 2.29Å | |
| S1 | FE2 | sing | 2.19Å | 2.25Å | |
| S2 | FE1 | sing | 2.19Å | 2.29Å | |
| S2 | FE2 | sing | 2.19Å | 2.26Å | |
| C3 | FE1 | sing | 1.94Å | 1.69Å | |
| C4 | FE1 | sing | 1.94Å | 1.68Å | |
| C5 | FE2 | sing | 1.94Å | 1.75Å | |
| C6 | FE2 | sing | 1.94Å | 1.93Å | |
| C7 | FE2 | sing | 1.94Å | 1.71Å | |
| S1 | C1 | sing | 1.79Å | 1.84Å | |
| S2 | C2 | sing | 1.79Å | 1.91Å | |
| O3 | C3 | trip | 1.00Å | 1.21Å | |
| O4 | C4 | trip | 1.00Å | 1.18Å | |
| O5 | C5 | trip | 1.00Å | 1.21Å | |
| N6 | C6 | trip | 1.14Å | 1.18Å | |
| O7 | C7 | trip | 1.00Å | 1.19Å | |
| C2 | N1 | sing | 1.45Å | 1.48Å | |
| N1 | C1 | sing | 1.45Å | 1.46Å | |
| C1 | H1 | sing | 1.10Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.10Å | 1.10Å | |
| N1 | H5 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| FE1 | S1 | FE2 | 71.1° | 83.7° |
| S1 | FE1 | S2 | 84.2° | 89.3° |
| S1 | FE1 | C3 | 165.2° | 113.5° |
| S1 | FE1 | C4 | 85.5° | 113.3° |
| FE1 | S1 | C1 | 108.9° | 95.0° |
| S1 | FE2 | S2 | 85.9° | 89.3° |
| S1 | FE2 | C5 | 92.6° | 92.4° |
| S1 | FE2 | C6 | 167.7° | 178.2° |
| S1 | FE2 | C7 | 91.1° | 90.1° |
| FE2 | S1 | C1 | 111.6° | 97.8° |
| FE1 | S2 | FE2 | 71.0° | 83.7° |
| S2 | FE1 | C3 | 91.1° | 113.4° |
| S2 | FE1 | C4 | 160.3° | 113.2° |
| FE1 | S2 | C2 | 112.7° | 95.2° |
| S2 | FE2 | C5 | 97.2° | 124.2° |
| S2 | FE2 | C6 | 89.9° | 89.5° |
| S2 | FE2 | C7 | 165.9° | 118.9° |
| FE2 | S2 | C2 | 112.3° | 98.2° |
| C3 | FE1 | C4 | 94.6° | 112.3° |
| FE1 | C3 | O3 | 174.6° | 180.0° |
| FE1 | C4 | O4 | 165.5° | 180.0° |
| C5 | FE2 | C6 | 99.4° | 89.4° |
| C5 | FE2 | C7 | 96.7° | 116.8° |
| FE2 | C5 | O5 | 172.9° | 180.0° |
| C6 | FE2 | C7 | 90.2° | 89.3° |
| FE2 | C6 | N6 | 175.5° | 179.9° |
| FE2 | C7 | O7 | 172.5° | 180.0° |
| S1 | C1 | N1 | 116.4° | 113.2° |
| S1 | C1 | H1 | 107.7° | 108.6° |
| S1 | C1 | H2 | 107.7° | 109.6° |
| S2 | C2 | N1 | 111.5° | 112.7° |
| S2 | C2 | H3 | 108.9° | 109.8° |
| S2 | C2 | H4 | 109.0° | 108.6° |
| C2 | N1 | C1 | 125.1° | 113.6° |
| N1 | C2 | H3 | 109.0° | 109.8° |
| N1 | C2 | H4 | 109.0° | 108.6° |
| C2 | N1 | H5 | 105.4° | 111.5° |
| N1 | C1 | H1 | 107.7° | 108.6° |
| N1 | C1 | H2 | 107.7° | 109.7° |
| C1 | N1 | H5 | 105.4° | 111.4° |
| H1 | C1 | H2 | 109.5° | 106.9° |
| H3 | C2 | H4 | 109.5° | 107.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| FE1 | S1 | FE2 | C1 | 103.5° | 94.2° |
| S1 | FE1 | S2 | C3 | 165.9° | 115.4° |
| S1 | FE1 | S2 | C4 | 58.9° | 115.1° |
| FE1 | S1 | FE2 | S2 | 49.4° | 27.8° |
| S1 | FE1 | C3 | C4 | 89.9° | 130.1° |
| FE1 | S1 | FE2 | C5 | 146.5° | 152.0° |
| FE1 | S1 | FE2 | C6 | 20.9° | 21.7° |
| FE1 | S1 | FE2 | C7 | 116.8° | 91.2° |
| S1 | FE1 | S2 | C2 | 58.4° | 69.9° |
| S1 | FE1 | C3 | O3 | 177.6° | 15.8° |
| S1 | FE1 | C4 | O4 | 2.7° | 31.5° |
| FE1 | S1 | C1 | N1 | 65.1° | 75.0° |
| FE1 | S1 | C1 | H1 | 55.9° | 164.3° |
| FE1 | S1 | C1 | H2 | 173.9° | 47.8° |
| S1 | FE2 | S2 | C5 | 92.2° | 92.4° |
| S1 | FE2 | S2 | C6 | 168.4° | 178.6° |
| S1 | FE2 | S2 | C7 | 78.2° | 89.7° |
| FE2 | S1 | FE1 | C3 | 23.3° | 143.1° |
| FE2 | S1 | FE1 | C4 | 114.4° | 87.3° |
| S1 | FE2 | C5 | C6 | 177.3° | 179.8° |
| S1 | FE2 | C5 | C7 | 91.4° | 91.3° |
| S1 | FE2 | C6 | C7 | 96.0° | 69.5° |
| S1 | FE2 | S2 | C2 | 57.8° | 66.7° |
| S1 | FE2 | C5 | O5 | 87.2° | 56.6° |
| S1 | FE2 | C6 | N6 | 74.3° | 88.6° |
| S1 | FE2 | C7 | O7 | 142.2° | 51.7° |
| FE2 | S1 | C1 | N1 | 11.5° | 9.3° |
| FE2 | S1 | C1 | H1 | 132.5° | 111.4° |
| FE2 | S1 | C1 | H2 | 109.5° | 132.1° |
| FE1 | S2 | FE2 | C2 | 107.4° | 94.4° |
| S2 | FE1 | C3 | C4 | 161.1° | 129.9° |
| FE1 | S2 | FE2 | C5 | 141.8° | 120.2° |
| FE1 | S2 | FE2 | C6 | 118.8° | 150.9° |
| FE1 | S2 | FE2 | C7 | 28.6° | 62.0° |
| S2 | FE1 | S1 | C1 | 58.3° | 69.6° |
| S2 | FE1 | C3 | O3 | 106.4° | 115.8° |
| S2 | FE1 | C4 | O4 | 61.4° | 131.3° |
| FE1 | S2 | C2 | N1 | 59.5° | 75.0° |
| FE1 | S2 | C2 | H3 | 179.8° | 47.8° |
| FE1 | S2 | C2 | H4 | 60.8° | 164.6° |
| FE2 | S2 | FE1 | C3 | 117.4° | 143.2° |
| FE2 | S2 | FE1 | C4 | 10.4° | 87.4° |
| S2 | FE2 | C5 | C6 | 91.1° | 89.0° |
| S2 | FE2 | C5 | C7 | 177.6° | 177.9° |
| S2 | FE2 | C6 | C7 | 165.9° | 119.0° |
| S2 | FE2 | S1 | C1 | 54.1° | 66.4° |
| S2 | FE2 | C5 | O5 | 173.4° | 34.2° |
| S2 | FE2 | C6 | N6 | 144.2° | 138.0° |
| S2 | FE2 | C7 | O7 | 140.3° | 37.6° |
| FE2 | S2 | C2 | N1 | 18.4° | 9.3° |
| FE2 | S2 | C2 | H3 | 101.9° | 132.1° |
| FE2 | S2 | C2 | H4 | 138.7° | 111.1° |
| C3 | FE1 | S1 | C1 | 130.4° | 45.8° |
| C3 | FE1 | S2 | C2 | 135.6° | 45.5° |
| C3 | FE1 | C4 | O4 | 167.8° | 98.7° |
| C4 | FE1 | S1 | C1 | 138.5° | 175.4° |
| C4 | FE1 | S2 | C2 | 117.4° | 175.0° |
| C4 | FE1 | C3 | O3 | 92.5° | 114.3° |
| C5 | FE2 | C6 | C7 | 96.8° | 116.8° |
| C5 | FE2 | S1 | C1 | 43.0° | 57.8° |
| C5 | FE2 | S2 | C2 | 34.4° | 25.7° |
| C5 | FE2 | C6 | N6 | 118.5° | 97.7° |
| C5 | FE2 | C7 | O7 | 49.4° | 144.4° |
| C6 | FE2 | S1 | C1 | 124.4° | 115.9° |
| C6 | FE2 | S2 | C2 | 133.8° | 114.7° |
| C6 | FE2 | C5 | O5 | 95.5° | 123.2° |
| C6 | FE2 | C7 | O7 | 50.0° | 126.7° |
| C7 | FE2 | S1 | C1 | 139.8° | 174.6° |
| C7 | FE2 | S2 | C2 | 136.0° | 156.4° |
| C7 | FE2 | C5 | O5 | 4.2° | 147.9° |
| C7 | FE2 | C6 | N6 | 21.7° | 19.1° |
| S1 | C1 | N1 | C2 | 58.7° | 73.6° |
| S1 | C1 | N1 | H1 | 121.0° | 120.7° |
| S1 | C1 | N1 | H2 | 121.0° | 122.8° |
| S1 | C1 | H1 | H2 | 116.9° | 118.2° |
| S1 | C1 | N1 | H5 | 63.4° | 159.5° |
| S2 | C2 | N1 | H3 | 120.3° | 122.8° |
| S2 | C2 | N1 | H4 | 120.3° | 120.5° |
| S2 | C2 | N1 | C1 | 53.2° | 73.3° |
| S2 | C2 | H3 | H4 | 119.1° | 117.8° |
| S2 | C2 | N1 | H5 | 68.9° | 159.7° |
| C2 | N1 | C1 | H5 | 122.1° | 126.9° |
| C2 | N1 | C1 | H1 | 62.3° | 165.7° |
| C2 | N1 | C1 | H2 | 179.7° | 49.2° |
| N1 | C2 | H3 | H4 | 119.1° | 117.8° |
| N1 | C1 | H1 | H2 | 116.8° | 118.3° |
| C1 | N1 | C2 | H3 | 173.5° | 49.4° |
| C1 | N1 | C2 | H4 | 67.1° | 166.2° |
| H1 | C1 | N1 | H5 | 175.6° | 38.8° |
| H2 | C1 | N1 | H5 | 57.6° | 77.7° |
| H3 | C2 | N1 | H5 | 51.4° | 77.5° |
| H4 | C2 | N1 | H5 | 170.8° | 39.3° |
