FUR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | N1 | doub | 1.32Å | 1.22Å | |
| N1 | O2 | sing | 1.32Å | 1.22Å | |
| N1 | C1 | sing | 1.48Å | 1.33Å | |
| C1 | O1 | sing | 1.34Å | 1.51Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.23Å | Aromatic |
| O1 | C4 | sing | 1.35Å | 1.50Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.12Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.06Å | |
| C3 | C4 | doub | 1.42Å | 1.22Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.06Å | |
| C4 | C5 | sing | 1.39Å | 1.26Å | |
| C5 | N2 | doub | 1.33Å | 1.23Å | |
| C5 | H5 | sing | 1.08Å | 1.06Å | |
| N2 | N3 | sing | 1.29Å | 1.41Å | |
| N3 | C8 | sing | 1.35Å | 1.32Å | Aromatic |
| N3 | C6 | sing | 1.36Å | 1.46Å | Aromatic |
| C8 | O5 | doub | 1.21Å | 1.22Å | |
| C8 | O4 | sing | 1.35Å | 1.44Å | Aromatic |
| C6 | C7 | doub | 1.35Å | 1.54Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.06Å | |
| C7 | O4 | sing | 1.35Å | 1.43Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.06Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | N1 | O2 | 119.8° | 120.0° |
| O3 | N1 | C1 | 120.4° | 120.0° |
| O2 | N1 | C1 | 119.8° | 120.0° |
| N1 | C1 | O1 | 130.6° | 125.5° |
| N1 | C1 | C2 | 131.3° | 125.4° |
| O1 | C1 | C2 | 98.1° | 109.1° |
| C1 | O1 | C4 | 102.9° | 109.4° |
| C1 | C2 | C3 | 120.3° | 107.3° |
| C1 | C2 | H2 | 119.8° | 126.3° |
| O1 | C4 | C3 | 98.2° | 107.7° |
| O1 | C4 | C5 | 130.5° | 126.1° |
| C3 | C2 | H2 | 119.9° | 126.4° |
| C2 | C3 | C4 | 120.5° | 106.4° |
| C2 | C3 | H3 | 119.8° | 126.7° |
| C4 | C3 | H3 | 119.8° | 126.8° |
| C3 | C4 | C5 | 131.3° | 126.2° |
| C4 | C5 | N2 | 172.3° | 120.1° |
| C4 | C5 | H5 | 93.9° | 120.0° |
| N2 | C5 | H5 | 93.8° | 119.9° |
| C5 | N2 | N3 | 121.5° | 120.0° |
| N2 | N3 | C8 | 121.6° | 126.1° |
| N2 | N3 | C6 | 123.3° | 126.1° |
| C8 | N3 | C6 | 115.1° | 107.8° |
| N3 | C8 | O5 | 128.1° | 125.9° |
| N3 | C8 | O4 | 108.1° | 108.2° |
| N3 | C6 | C7 | 101.4° | 107.7° |
| N3 | C6 | H6 | 129.3° | 126.2° |
| O5 | C8 | O4 | 123.8° | 125.9° |
| C8 | O4 | C7 | 108.9° | 108.3° |
| C7 | C6 | H6 | 129.3° | 126.1° |
| C6 | C7 | O4 | 106.6° | 108.0° |
| C6 | C7 | H7 | 126.7° | 126.0° |
| O4 | C7 | H7 | 126.7° | 126.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | N1 | O2 | C1 | 179.9° | 179.8° |
| O3 | N1 | C1 | O1 | 153.3° | 180.0° |
| O3 | N1 | C1 | C2 | 27.3° | 0.3° |
| O2 | N1 | C1 | O1 | 26.6° | 0.2° |
| O2 | N1 | C1 | C2 | 152.8° | 179.5° |
| N1 | C1 | O1 | C2 | 179.6° | 179.7° |
| N1 | C1 | O1 | C4 | 179.7° | 180.0° |
| N1 | C1 | C2 | C3 | 179.7° | 179.9° |
| N1 | C1 | C2 | H2 | 0.3° | 0.2° |
| O1 | C1 | C2 | C3 | 0.7° | 0.3° |
| O1 | C1 | C2 | H2 | 179.3° | 180.0° |
| C1 | O1 | C4 | C3 | 0.3° | 0.0° |
| C1 | O1 | C4 | C5 | 179.4° | 180.0° |
| C2 | C1 | O1 | C4 | 0.1° | 0.2° |
| C1 | C2 | C3 | H2 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 1.2° | 0.3° |
| C1 | C2 | C3 | H3 | 178.9° | 179.9° |
| O1 | C4 | C3 | C2 | 0.8° | 0.2° |
| O1 | C4 | C3 | C5 | 179.0° | 180.0° |
| O1 | C4 | C3 | H3 | 179.2° | 180.0° |
| O1 | C4 | C5 | N2 | 22.9° | 0.1° |
| O1 | C4 | C5 | H5 | 157.1° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 179.9° | 179.8° |
| H2 | C2 | C3 | C4 | 178.8° | 180.0° |
| H2 | C2 | C3 | H3 | 1.2° | 0.2° |
| C3 | C4 | C5 | N2 | 158.4° | 180.0° |
| C3 | C4 | C5 | H5 | 21.6° | 0.0° |
| H3 | C3 | C4 | C5 | 0.2° | 0.0° |
| C4 | C5 | N2 | H5 | 180.0° | 179.9° |
| C4 | C5 | N2 | N3 | 143.7° | 174.9° |
| C5 | N2 | N3 | C8 | 159.6° | 175.2° |
| C5 | N2 | N3 | C6 | 20.9° | 5.1° |
| H5 | C5 | N2 | N3 | 36.3° | 5.0° |
| N2 | N3 | C8 | C6 | 179.6° | 179.8° |
| N2 | N3 | C8 | O5 | 0.2° | 0.3° |
| N2 | N3 | C8 | O4 | 179.8° | 179.9° |
| N2 | N3 | C6 | C7 | 179.9° | 180.0° |
| N2 | N3 | C6 | H6 | 0.1° | 0.0° |
| N3 | C8 | O5 | O4 | 180.0° | 179.5° |
| C8 | N3 | C6 | C7 | 0.3° | 0.2° |
| C8 | N3 | C6 | H6 | 179.7° | 179.8° |
| N3 | C8 | O4 | C7 | 0.0° | 0.4° |
| C6 | N3 | C8 | O5 | 179.8° | 180.0° |
| C6 | N3 | C8 | O4 | 0.2° | 0.4° |
| N3 | C6 | C7 | H6 | 180.0° | 180.0° |
| N3 | C6 | C7 | O4 | 0.3° | 0.0° |
| N3 | C6 | C7 | H7 | 179.7° | 180.0° |
| O5 | C8 | O4 | C7 | 180.0° | 180.0° |
| C8 | O4 | C7 | C6 | 0.2° | 0.3° |
| C8 | O4 | C7 | H7 | 179.8° | 179.8° |
| C6 | C7 | O4 | H7 | 180.0° | 179.9° |
| H6 | C6 | C7 | O4 | 179.8° | 180.0° |
| H6 | C6 | C7 | H7 | 0.3° | 0.0° |
