FER
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | O4 | sing | 1.36Å | 1.37Å | |
| C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C1 | doub | 1.40Å | 1.41Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | O3 | sing | 1.36Å | 1.38Å | |
| C2 | C1 | sing | 1.40Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C1 | C7 | sing | 1.47Å | 1.44Å | |
| C10 | O3 | sing | 1.43Å | 1.44Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C10 | H103 | sing | 1.09Å | 1.12Å | |
| C7 | C8 | doub | 1.35Å | 1.30Å | |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | sing | 1.42Å | 1.49Å | |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | O1 | doub | 1.22Å | 1.28Å | |
| C9 | O2 | sing | 1.35Å | 1.30Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 117.9° | 120.1° |
| C5 | C4 | O4 | 119.9° | 119.9° |
| C4 | C5 | C6 | 121.8° | 120.2° |
| C4 | C5 | H5 | 119.8° | 119.9° |
| C3 | C4 | O4 | 122.2° | 120.0° |
| C4 | C3 | C2 | 120.5° | 120.0° |
| C4 | C3 | O3 | 112.3° | 120.0° |
| C4 | O4 | HO4 | 119.9° | 106.9° |
| C6 | C5 | H5 | 118.4° | 119.9° |
| C5 | C6 | C1 | 121.9° | 119.9° |
| C5 | C6 | H6 | 117.6° | 120.0° |
| C1 | C6 | H6 | 120.5° | 120.1° |
| C6 | C1 | C2 | 116.7° | 119.9° |
| C6 | C1 | C7 | 119.6° | 120.0° |
| C2 | C3 | O3 | 127.3° | 120.0° |
| C3 | C2 | C1 | 121.2° | 119.8° |
| C3 | C2 | H2 | 119.3° | 120.0° |
| C3 | O3 | C10 | 118.0° | 106.8° |
| C1 | C2 | H2 | 119.5° | 120.1° |
| C2 | C1 | C7 | 123.7° | 120.1° |
| C1 | C7 | C8 | 126.4° | 120.0° |
| C1 | C7 | H7 | 122.6° | 120.0° |
| O3 | C10 | H101 | 118.0° | 109.5° |
| O3 | C10 | H102 | 109.1° | 109.4° |
| O3 | C10 | H103 | 109.1° | 109.5° |
| H101 | C10 | H102 | 109.2° | 109.5° |
| H101 | C10 | H103 | 109.1° | 109.5° |
| H102 | C10 | H103 | 100.9° | 109.4° |
| C8 | C7 | H7 | 111.0° | 120.0° |
| C7 | C8 | C9 | 123.8° | 120.0° |
| C7 | C8 | H8 | 111.1° | 120.0° |
| C9 | C8 | H8 | 125.1° | 120.0° |
| C8 | C9 | O1 | 118.6° | 120.0° |
| C8 | C9 | O2 | 116.7° | 120.0° |
| O1 | C9 | O2 | 124.8° | 120.0° |
| C9 | O2 | HO2 | 116.7° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | O4 | 179.8° | 179.6° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C4 | C5 | C6 | C1 | 0.3° | 0.3° |
| C4 | C5 | C6 | H6 | 179.7° | 179.8° |
| C5 | C4 | C3 | C2 | 0.1° | 0.4° |
| C5 | C4 | C3 | O3 | 179.7° | 179.8° |
| C5 | C4 | O4 | HO4 | 180.0° | 90.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.5° |
| C3 | C4 | C5 | H5 | 179.7° | 179.8° |
| C4 | C3 | C2 | O3 | 179.8° | 179.8° |
| C4 | C3 | C2 | C1 | 0.1° | 0.2° |
| C4 | C3 | C2 | H2 | 180.0° | 179.8° |
| C4 | C3 | O3 | C10 | 156.4° | 179.8° |
| C3 | C4 | O4 | HO4 | 0.2° | 90.4° |
| O4 | C4 | C5 | C6 | 179.9° | 180.0° |
| O4 | C4 | C5 | H5 | 0.1° | 0.2° |
| O4 | C4 | C3 | C2 | 180.0° | 180.0° |
| O4 | C4 | C3 | O3 | 0.1° | 0.2° |
| C5 | C6 | C1 | H6 | 180.0° | 179.9° |
| C5 | C6 | C1 | C2 | 0.2° | 0.1° |
| C5 | C6 | C1 | C7 | 179.9° | 180.0° |
| H5 | C5 | C6 | C1 | 179.7° | 180.0° |
| H5 | C5 | C6 | H6 | 0.3° | 0.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.0° |
| C6 | C1 | C2 | C7 | 180.0° | 180.0° |
| C6 | C1 | C2 | H2 | 180.0° | 180.0° |
| C6 | C1 | C7 | C8 | 179.9° | 0.0° |
| C6 | C1 | C7 | H7 | 0.0° | 180.0° |
| H6 | C6 | C1 | C2 | 179.8° | 180.0° |
| H6 | C6 | C1 | C7 | 0.1° | 0.1° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | C7 | 179.9° | 180.0° |
| C2 | C3 | O3 | C10 | 23.4° | 0.0° |
| O3 | C3 | C2 | C1 | 179.9° | 180.0° |
| O3 | C3 | C2 | H2 | 0.1° | 0.0° |
| C3 | O3 | C10 | H101 | 180.0° | 180.0° |
| C3 | O3 | C10 | H102 | 54.7° | 60.0° |
| C3 | O3 | C10 | H103 | 54.7° | 59.9° |
| C2 | C1 | C7 | C8 | 0.1° | 180.0° |
| C2 | C1 | C7 | H7 | 180.0° | 0.0° |
| H2 | C2 | C1 | C7 | 0.1° | 0.1° |
| C1 | C7 | C8 | H7 | 180.0° | 180.0° |
| C1 | C7 | C8 | C9 | 179.9° | 180.0° |
| C1 | C7 | C8 | H8 | 0.1° | 0.0° |
| O3 | C10 | H101 | H102 | 125.3° | 120.0° |
| O3 | C10 | H101 | H103 | 125.2° | 120.1° |
| O3 | C10 | H102 | H103 | 114.8° | 120.0° |
| H101 | C10 | H102 | H103 | 114.9° | 120.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | O1 | 180.0° | 0.2° |
| C7 | C8 | C9 | O2 | 0.1° | 180.0° |
| H7 | C7 | C8 | C9 | 0.1° | 0.1° |
| H7 | C7 | C8 | H8 | 179.9° | 180.0° |
| C8 | C9 | O1 | O2 | 179.9° | 179.8° |
| C8 | C9 | O2 | HO2 | 180.0° | 179.9° |
| H8 | C8 | C9 | O1 | 0.0° | 179.9° |
| H8 | C8 | C9 | O2 | 179.9° | 0.1° |
| O1 | C9 | O2 | HO2 | 0.0° | 0.1° |
