A1IW2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | FE1 | sing | 2.23Å | 2.29Å | |
| S1 | FE2 | sing | 2.23Å | 2.25Å | |
| S2 | FE1 | sing | 2.23Å | 2.29Å | |
| S2 | FE2 | sing | 2.23Å | 2.26Å | |
| C3 | FE1 | sing | 1.77Å | 1.69Å | |
| C4 | FE1 | sing | 1.77Å | 1.68Å | |
| C5 | FE2 | sing | 1.77Å | 1.75Å | |
| C6 | FE2 | sing | 1.77Å | 1.93Å | |
| C7 | FE2 | sing | 1.77Å | 1.71Å | |
| S1 | C1 | sing | 1.81Å | 1.84Å | |
| S2 | C2 | sing | 1.81Å | 1.91Å | |
| O3 | C3 | trip | 1.22Å | 1.21Å | |
| O4 | C4 | trip | 1.22Å | 1.18Å | |
| O5 | C5 | trip | 1.22Å | 1.21Å | |
| N6 | C6 | trip | 1.25Å | 1.18Å | |
| O7 | C7 | trip | 1.22Å | 1.19Å | |
| C2 | N1 | sing | 1.47Å | 1.48Å | |
| N1 | C1 | sing | 1.47Å | 1.46Å | |
| C1 | H1 | sing | 0.97Å | 1.10Å | |
| C1 | H2 | sing | 0.97Å | 1.10Å | |
| C2 | H3 | sing | 0.97Å | 1.10Å | |
| C2 | H4 | sing | 0.97Å | 1.10Å | |
| N1 | H5 | sing | 0.93Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| FE1 | S1 | FE2 | 71.1° | 79.7° |
| S1 | FE1 | S2 | 84.2° | 87.2° |
| S1 | FE1 | C3 | 165.2° | 178.6° |
| S1 | FE1 | C4 | 85.5° | 91.4° |
| FE1 | S1 | C1 | 108.9° | 103.7° |
| S1 | FE2 | S2 | 85.9° | 87.1° |
| S1 | FE2 | C5 | 92.6° | 94.0° |
| S1 | FE2 | C6 | 167.7° | 177.6° |
| S1 | FE2 | C7 | 91.1° | 91.4° |
| FE2 | S1 | C1 | 111.6° | 103.8° |
| FE1 | S2 | FE2 | 71.0° | 79.7° |
| S2 | FE1 | C3 | 91.1° | 91.4° |
| S2 | FE1 | C4 | 160.3° | 178.6° |
| FE1 | S2 | C2 | 112.7° | 103.8° |
| S2 | FE2 | C5 | 97.2° | 94.0° |
| S2 | FE2 | C6 | 89.9° | 91.4° |
| S2 | FE2 | C7 | 165.9° | 177.5° |
| FE2 | S2 | C2 | 112.3° | 103.8° |
| C3 | FE1 | C4 | 94.6° | 90.0° |
| FE1 | C3 | O3 | 174.6° | 179.9° |
| FE1 | C4 | O4 | 165.5° | 179.9° |
| C5 | FE2 | C6 | 99.4° | 88.0° |
| C5 | FE2 | C7 | 96.7° | 88.1° |
| FE2 | C5 | O5 | 172.9° | 179.9° |
| C6 | FE2 | C7 | 90.2° | 90.0° |
| FE2 | C6 | N6 | 175.5° | 180.0° |
| FE2 | C7 | O7 | 172.5° | 180.0° |
| S1 | C1 | N1 | 116.4° | 110.0° |
| S1 | C1 | H1 | 107.7° | 109.0° |
| S1 | C1 | H2 | 107.7° | 109.2° |
| S2 | C2 | N1 | 111.5° | 110.1° |
| S2 | C2 | H3 | 108.9° | 109.2° |
| S2 | C2 | H4 | 109.0° | 109.1° |
| C2 | N1 | C1 | 125.1° | 121.6° |
| N1 | C2 | H3 | 109.0° | 109.7° |
| N1 | C2 | H4 | 109.0° | 109.5° |
| C2 | N1 | H5 | 105.4° | 109.9° |
| N1 | C1 | H1 | 107.7° | 109.5° |
| N1 | C1 | H2 | 107.7° | 109.8° |
| C1 | N1 | H5 | 105.4° | 109.9° |
| H1 | C1 | H2 | 109.5° | 109.3° |
| H3 | C2 | H4 | 109.5° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| FE1 | S1 | FE2 | C1 | 103.5° | 101.7° |
| S1 | FE1 | S2 | C3 | 165.9° | 179.9° |
| S1 | FE1 | S2 | C4 | 58.9° | 3.3° |
| FE1 | S1 | FE2 | S2 | 49.4° | 37.3° |
| S1 | FE1 | C3 | C4 | 89.9° | 176.6° |
| FE1 | S1 | FE2 | C5 | 146.5° | 56.5° |
| FE1 | S1 | FE2 | C6 | 20.9° | 91.0° |
| FE1 | S1 | FE2 | C7 | 116.8° | 144.6° |
| S1 | FE1 | S2 | C2 | 58.4° | 64.4° |
| S1 | FE1 | C3 | O3 | 177.6° | 117.6° |
| S1 | FE1 | C4 | O4 | 2.7° | 46.3° |
| FE1 | S1 | C1 | N1 | 65.1° | 68.9° |
| FE1 | S1 | C1 | H1 | 55.9° | 171.0° |
| FE1 | S1 | C1 | H2 | 173.9° | 51.6° |
| S1 | FE2 | S2 | C5 | 92.2° | 93.8° |
| S1 | FE2 | S2 | C6 | 168.4° | 178.0° |
| S1 | FE2 | S2 | C7 | 78.2° | 53.4° |
| FE2 | S1 | FE1 | C3 | 23.3° | 40.7° |
| FE2 | S1 | FE1 | C4 | 114.4° | 142.7° |
| S1 | FE2 | C5 | C6 | 177.3° | 178.7° |
| S1 | FE2 | C5 | C7 | 91.4° | 91.3° |
| S1 | FE2 | C6 | C7 | 96.0° | 124.4° |
| S1 | FE2 | S2 | C2 | 57.8° | 64.5° |
| S1 | FE2 | C5 | O5 | 87.2° | 94.4° |
| S1 | FE2 | C6 | N6 | 74.3° | 7.0° |
| S1 | FE2 | C7 | O7 | 142.2° | 156.6° |
| FE2 | S1 | C1 | N1 | 11.5° | 13.6° |
| FE2 | S1 | C1 | H1 | 132.5° | 106.4° |
| FE2 | S1 | C1 | H2 | 109.5° | 134.2° |
| FE1 | S2 | FE2 | C2 | 107.4° | 101.8° |
| S2 | FE1 | C3 | C4 | 161.1° | 179.9° |
| FE1 | S2 | FE2 | C5 | 141.8° | 56.5° |
| FE1 | S2 | FE2 | C6 | 118.8° | 144.6° |
| FE1 | S2 | FE2 | C7 | 28.6° | 90.8° |
| S2 | FE1 | S1 | C1 | 58.3° | 64.5° |
| S2 | FE1 | C3 | O3 | 106.4° | 120.9° |
| S2 | FE1 | C4 | O4 | 61.4° | 42.9° |
| FE1 | S2 | C2 | N1 | 59.5° | 68.7° |
| FE1 | S2 | C2 | H3 | 179.8° | 51.8° |
| FE1 | S2 | C2 | H4 | 60.8° | 171.2° |
| FE2 | S2 | FE1 | C3 | 117.4° | 142.7° |
| FE2 | S2 | FE1 | C4 | 10.4° | 40.7° |
| S2 | FE2 | C5 | C6 | 91.1° | 91.3° |
| S2 | FE2 | C5 | C7 | 177.6° | 178.7° |
| S2 | FE2 | C6 | C7 | 165.9° | 178.0° |
| S2 | FE2 | S1 | C1 | 54.1° | 64.3° |
| S2 | FE2 | C5 | O5 | 173.4° | 7.0° |
| S2 | FE2 | C6 | N6 | 144.2° | 46.6° |
| S2 | FE2 | C7 | O7 | 140.3° | 150.1° |
| FE2 | S2 | C2 | N1 | 18.4° | 13.9° |
| FE2 | S2 | C2 | H3 | 101.9° | 134.4° |
| FE2 | S2 | C2 | H4 | 138.7° | 106.3° |
| C3 | FE1 | S1 | C1 | 130.4° | 61.2° |
| C3 | FE1 | S2 | C2 | 135.6° | 115.5° |
| C3 | FE1 | C4 | O4 | 167.8° | 133.7° |
| C4 | FE1 | S1 | C1 | 138.5° | 115.4° |
| C4 | FE1 | S2 | C2 | 117.4° | 61.1° |
| C4 | FE1 | C3 | O3 | 92.5° | 59.0° |
| C5 | FE2 | C6 | C7 | 96.8° | 88.1° |
| C5 | FE2 | S1 | C1 | 43.0° | 158.2° |
| C5 | FE2 | S2 | C2 | 34.4° | 158.3° |
| C5 | FE2 | C6 | N6 | 118.5° | 140.5° |
| C5 | FE2 | C7 | O7 | 49.4° | 62.6° |
| C6 | FE2 | S1 | C1 | 124.4° | 10.7° |
| C6 | FE2 | S2 | C2 | 133.8° | 113.6° |
| C6 | FE2 | C5 | O5 | 95.5° | 84.3° |
| C6 | FE2 | C7 | O7 | 50.0° | 25.4° |
| C7 | FE2 | S1 | C1 | 139.8° | 113.7° |
| C7 | FE2 | S2 | C2 | 136.0° | 11.0° |
| C7 | FE2 | C5 | O5 | 4.2° | 174.3° |
| C7 | FE2 | C6 | N6 | 21.7° | 131.4° |
| S1 | C1 | N1 | C2 | 58.7° | 69.7° |
| S1 | C1 | N1 | H1 | 121.0° | 119.8° |
| S1 | C1 | N1 | H2 | 121.0° | 120.2° |
| S1 | C1 | H1 | H2 | 116.9° | 119.3° |
| S1 | C1 | N1 | H5 | 63.4° | 160.0° |
| S2 | C2 | N1 | H3 | 120.3° | 120.2° |
| S2 | C2 | N1 | H4 | 120.3° | 119.9° |
| S2 | C2 | N1 | C1 | 53.2° | 69.5° |
| S2 | C2 | H3 | H4 | 119.1° | 119.2° |
| S2 | C2 | N1 | H5 | 68.9° | 160.2° |
| C2 | N1 | C1 | H5 | 122.1° | 130.3° |
| C2 | N1 | C1 | H1 | 62.3° | 170.5° |
| C2 | N1 | C1 | H2 | 179.7° | 50.5° |
| N1 | C2 | H3 | H4 | 119.1° | 120.1° |
| N1 | C1 | H1 | H2 | 116.8° | 120.3° |
| C1 | N1 | C2 | H3 | 173.5° | 50.6° |
| C1 | N1 | C2 | H4 | 67.1° | 170.6° |
| H1 | C1 | N1 | H5 | 175.6° | 40.2° |
| H2 | C1 | N1 | H5 | 57.6° | 79.8° |
| H3 | C2 | N1 | H5 | 51.4° | 79.6° |
| H4 | C2 | N1 | H5 | 170.8° | 40.3° |
