402
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| FE1 | S1 | sing | 2.33Å | 2.29Å | |
| FE1 | S2 | sing | 2.33Å | 2.33Å | |
| FE1 | C3 | sing | 1.81Å | 1.77Å | |
| FE1 | C4 | sing | 1.81Å | 1.82Å | |
| FE1 | C5 | sing | 1.81Å | 1.84Å | |
| FE2 | S1 | sing | 2.23Å | 2.28Å | |
| FE2 | S2 | sing | 2.23Å | 2.33Å | |
| FE2 | C5 | sing | 1.80Å | 1.91Å | |
| FE2 | C6 | sing | 1.77Å | 1.88Å | |
| FE2 | C7 | sing | 1.78Å | 1.77Å | |
| S1 | C1 | sing | 1.81Å | 1.88Å | |
| S2 | C2 | sing | 1.81Å | 1.90Å | |
| O3 | C3 | trip | 1.22Å | 1.20Å | |
| N4 | C4 | trip | 1.25Å | 1.21Å | |
| O5 | C5 | doub | 1.22Å | 1.20Å | |
| N6 | C6 | trip | 1.25Å | 1.15Å | |
| O7 | C7 | trip | 1.22Å | 1.16Å | |
| C2 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C1 | sing | 1.47Å | 1.47Å | |
| C2 | H7 | sing | 0.97Å | 1.10Å | |
| C2 | H8 | sing | 0.97Å | 1.10Å | |
| N1 | H9 | sing | 0.93Å | 1.00Å | |
| C1 | H11 | sing | 0.97Å | 1.10Å | |
| C1 | H12 | sing | 0.97Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | FE1 | S2 | 85.1° | 84.9° |
| S1 | FE1 | C3 | 172.1° | 175.5° |
| S1 | FE1 | C4 | 87.0° | 90.8° |
| S1 | FE1 | C5 | 90.4° | 86.5° |
| FE1 | S1 | FE2 | 67.7° | 66.5° |
| FE1 | S1 | C1 | 112.4° | 110.7° |
| S2 | FE1 | C3 | 93.7° | 90.7° |
| S2 | FE1 | C4 | 166.5° | 175.1° |
| S2 | FE1 | C5 | 89.7° | 85.4° |
| FE1 | S2 | FE2 | 66.2° | 66.6° |
| FE1 | S2 | C2 | 110.3° | 110.8° |
| C3 | FE1 | C4 | 92.6° | 93.6° |
| C3 | FE1 | C5 | 81.8° | 92.5° |
| FE1 | C3 | O3 | 167.9° | 180.0° |
| C4 | FE1 | C5 | 79.4° | 96.8° |
| FE1 | C4 | N4 | 175.4° | 179.9° |
| FE1 | C5 | FE2 | 85.3° | 87.9° |
| FE1 | C5 | O5 | 154.6° | 127.1° |
| S1 | FE2 | S2 | 85.2° | 89.5° |
| S1 | FE2 | C5 | 88.7° | 90.0° |
| S1 | FE2 | C6 | 173.2° | 179.8° |
| S1 | FE2 | C7 | 93.5° | 90.1° |
| FE2 | S1 | C1 | 112.2° | 110.7° |
| S2 | FE2 | C5 | 87.9° | 88.7° |
| S2 | FE2 | C6 | 88.7° | 90.3° |
| S2 | FE2 | C7 | 176.5° | 175.1° |
| FE2 | S2 | C2 | 111.2° | 110.8° |
| C5 | FE2 | C6 | 93.9° | 90.0° |
| C5 | FE2 | C7 | 95.4° | 96.2° |
| FE2 | C5 | O5 | 120.0° | 128.5° |
| C6 | FE2 | C7 | 92.5° | 90.1° |
| FE2 | C6 | N6 | 172.4° | 180.0° |
| FE2 | C7 | O7 | 174.7° | 180.0° |
| S1 | C1 | N1 | 110.8° | 110.1° |
| S1 | C1 | H11 | 109.1° | 109.0° |
| S1 | C1 | H12 | 109.1° | 109.1° |
| S2 | C2 | N1 | 110.4° | 110.1° |
| S2 | C2 | H7 | 109.2° | 109.2° |
| S2 | C2 | H8 | 109.2° | 109.0° |
| C2 | N1 | C1 | 115.2° | 121.1° |
| N1 | C2 | H7 | 109.2° | 109.9° |
| N1 | C2 | H8 | 109.3° | 109.5° |
| C2 | N1 | H9 | 108.0° | 110.0° |
| C1 | N1 | H9 | 108.0° | 109.9° |
| N1 | C1 | H11 | 109.1° | 109.5° |
| N1 | C1 | H12 | 109.1° | 109.9° |
| H7 | C2 | H8 | 109.5° | 109.2° |
| H11 | C1 | H12 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | FE1 | S2 | C3 | 172.2° | 179.3° |
| S1 | FE1 | S2 | C4 | 54.5° | 29.8° |
| S1 | FE1 | S2 | C5 | 90.4° | 86.9° |
| S1 | FE1 | C3 | C4 | 87.3° | 173.9° |
| S1 | FE1 | C3 | C5 | 8.5° | 76.9° |
| S1 | FE1 | C4 | C5 | 90.9° | 86.6° |
| FE1 | S1 | FE2 | C1 | 106.1° | 104.4° |
| S1 | FE1 | S2 | FE2 | 52.2° | 49.9° |
| S1 | FE1 | C5 | FE2 | 41.4° | 41.8° |
| FE1 | S1 | FE2 | C6 | 78.0° | 53.9° |
| FE1 | S1 | FE2 | C7 | 130.3° | 132.2° |
| S1 | FE1 | S2 | C2 | 52.8° | 54.5° |
| S1 | FE1 | C3 | O3 | 111.8° | 59.3° |
| S1 | FE1 | C4 | N4 | 90.0° | 179.5° |
| S1 | FE1 | C5 | O5 | 144.1° | 97.1° |
| FE1 | S1 | C1 | N1 | 67.8° | 9.0° |
| FE1 | S1 | C1 | H11 | 52.4° | 111.1° |
| FE1 | S1 | C1 | H12 | 172.0° | 129.7° |
| S2 | FE1 | C3 | C4 | 168.0° | 177.6° |
| S2 | FE1 | C3 | C5 | 89.2° | 85.4° |
| S2 | FE1 | C4 | C5 | 36.6° | 116.2° |
| FE1 | S2 | FE2 | C2 | 103.7° | 104.4° |
| S2 | FE1 | C5 | FE2 | 43.7° | 43.4° |
| FE1 | S2 | FE2 | C6 | 130.5° | 127.3° |
| FE1 | S2 | FE2 | C7 | 119.8° | 138.7° |
| S2 | FE1 | S1 | C1 | 52.9° | 54.4° |
| S2 | FE1 | C3 | O3 | 31.1° | 67.8° |
| S2 | FE1 | C4 | N4 | 144.4° | 150.9° |
| S2 | FE1 | C5 | O5 | 130.9° | 177.8° |
| FE1 | S2 | C2 | N1 | 68.7° | 9.1° |
| FE1 | S2 | C2 | H7 | 171.2° | 129.8° |
| FE1 | S2 | C2 | H8 | 51.5° | 111.0° |
| C3 | FE1 | C4 | C5 | 81.2° | 93.0° |
| C3 | FE1 | S1 | FE2 | 28.3° | 41.4° |
| C3 | FE1 | S2 | FE2 | 120.0° | 129.4° |
| C3 | FE1 | C5 | FE2 | 137.5° | 133.8° |
| C3 | FE1 | S1 | C1 | 134.2° | 62.9° |
| C3 | FE1 | S2 | C2 | 135.0° | 126.2° |
| C3 | FE1 | C4 | N4 | 97.9° | 0.1° |
| C3 | FE1 | C5 | O5 | 37.1° | 87.3° |
| C4 | FE1 | S1 | FE2 | 116.0° | 132.5° |
| C4 | FE1 | S2 | FE2 | 2.3° | 79.7° |
| C4 | FE1 | C5 | FE2 | 128.3° | 132.2° |
| C4 | FE1 | S1 | C1 | 138.1° | 123.1° |
| C4 | FE1 | S2 | C2 | 107.3° | 24.7° |
| C4 | FE1 | C3 | O3 | 160.9° | 114.6° |
| C4 | FE1 | C5 | O5 | 57.1° | 6.6° |
| FE1 | C5 | FE2 | O5 | 177.3° | 137.9° |
| FE1 | C5 | FE2 | C6 | 132.3° | 135.8° |
| FE1 | C5 | FE2 | C7 | 134.9° | 134.1° |
| C5 | FE1 | S1 | C1 | 142.5° | 140.1° |
| C5 | FE1 | S2 | C2 | 143.2° | 141.4° |
| C5 | FE1 | C3 | O3 | 120.3° | 17.6° |
| C5 | FE1 | C4 | N4 | 179.0° | 92.9° |
| S1 | FE2 | S2 | C5 | 88.9° | 90.0° |
| S1 | FE2 | S2 | C6 | 177.1° | 180.0° |
| S1 | FE2 | S2 | C7 | 67.4° | 85.9° |
| S1 | FE2 | C5 | C6 | 173.8° | 179.8° |
| S1 | FE2 | C5 | C7 | 93.4° | 90.1° |
| S1 | FE2 | C6 | C7 | 151.7° | 173.9° |
| S1 | FE2 | S2 | C2 | 51.3° | 51.7° |
| S1 | FE2 | C5 | O5 | 141.2° | 93.9° |
| S1 | FE2 | C6 | N6 | 41.8° | 92.1° |
| S1 | FE2 | C7 | O7 | 25.4° | 70.6° |
| FE2 | S1 | C1 | N1 | 6.2° | 62.9° |
| FE2 | S1 | C1 | H11 | 126.4° | 177.0° |
| FE2 | S1 | C1 | H12 | 114.0° | 57.9° |
| S2 | FE2 | C5 | C6 | 88.6° | 90.3° |
| S2 | FE2 | C5 | C7 | 178.6° | 179.7° |
| S2 | FE2 | C6 | C7 | 176.7° | 175.1° |
| S2 | FE2 | S1 | C1 | 53.2° | 51.7° |
| S2 | FE2 | C5 | O5 | 133.6° | 176.5° |
| S2 | FE2 | C6 | N6 | 16.9° | 90.9° |
| S2 | FE2 | C7 | O7 | 92.6° | 15.4° |
| FE2 | S2 | C2 | N1 | 2.8° | 62.7° |
| FE2 | S2 | C2 | H7 | 117.3° | 57.9° |
| FE2 | S2 | C2 | H8 | 122.9° | 177.1° |
| C5 | FE2 | C6 | C7 | 95.5° | 96.2° |
| C5 | FE2 | S1 | C1 | 141.2° | 140.4° |
| C5 | FE2 | S2 | C2 | 140.1° | 141.7° |
| C5 | FE2 | C6 | N6 | 70.9° | 2.2° |
| C5 | FE2 | C7 | O7 | 63.6° | 160.5° |
| C6 | FE2 | S1 | C1 | 28.1° | 50.5° |
| C6 | FE2 | S2 | C2 | 125.9° | 128.3° |
| C6 | FE2 | C5 | O5 | 45.1° | 86.3° |
| C6 | FE2 | C7 | O7 | 157.8° | 109.4° |
| C7 | FE2 | S1 | C1 | 123.6° | 123.4° |
| C7 | FE2 | S2 | C2 | 16.1° | 34.3° |
| C7 | FE2 | C5 | O5 | 47.8° | 3.8° |
| C7 | FE2 | C6 | N6 | 166.5° | 94.0° |
| S1 | C1 | N1 | C2 | 74.5° | 72.8° |
| S1 | C1 | N1 | H11 | 120.2° | 119.8° |
| S1 | C1 | N1 | H12 | 120.2° | 120.2° |
| S1 | C1 | N1 | H9 | 46.3° | 157.3° |
| S1 | C1 | H11 | H12 | 119.4° | 119.1° |
| S2 | C2 | N1 | H7 | 120.1° | 120.2° |
| S2 | C2 | N1 | H8 | 120.1° | 119.8° |
| S2 | C2 | N1 | C1 | 75.7° | 72.7° |
| S2 | C2 | H7 | H8 | 119.6° | 119.1° |
| S2 | C2 | N1 | H9 | 45.1° | 157.4° |
| C2 | N1 | C1 | H9 | 120.9° | 130.0° |
| N1 | C2 | H7 | H8 | 119.6° | 120.1° |
| C2 | N1 | C1 | H11 | 45.7° | 167.4° |
| C2 | N1 | C1 | H12 | 165.3° | 47.5° |
| C1 | N1 | C2 | H7 | 164.1° | 47.5° |
| C1 | N1 | C2 | H8 | 44.4° | 167.5° |
| N1 | C1 | H11 | H12 | 119.4° | 120.4° |
| H7 | C2 | N1 | H9 | 75.0° | 82.4° |
| H8 | C2 | N1 | H9 | 165.2° | 37.5° |
| H9 | N1 | C1 | H11 | 166.5° | 37.5° |
| H9 | N1 | C1 | H12 | 73.8° | 82.5° |
