ITN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C5 | doub | 1.22Å | 1.23Å | |
| O1 | C1 | doub | 1.21Å | 1.21Å | |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C5 | C3 | sing | 1.47Å | 1.48Å | |
| C5 | O3 | sing | 1.35Å | 1.23Å | |
| C3 | C4 | doub | 1.33Å | 1.33Å | |
| C1 | O2 | sing | 1.34Å | 1.22Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O3 | H3 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| O2 | H6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C5 | C3 | 121.5° | 120.0° |
| O4 | C5 | O3 | 119.2° | 120.0° |
| O1 | C1 | C2 | 117.6° | 120.0° |
| O1 | C1 | O2 | 121.5° | 120.0° |
| C3 | C2 | C1 | 110.8° | 109.5° |
| C2 | C3 | C5 | 122.8° | 120.0° |
| C2 | C3 | C4 | 116.9° | 120.0° |
| C3 | C2 | H1 | 109.1° | 109.5° |
| C3 | C2 | H2 | 109.1° | 109.4° |
| C2 | C1 | O2 | 120.9° | 120.0° |
| C1 | C2 | H1 | 109.1° | 109.5° |
| C1 | C2 | H2 | 109.1° | 109.5° |
| C3 | C5 | O3 | 119.3° | 120.0° |
| C5 | C3 | C4 | 120.3° | 120.0° |
| C5 | O3 | H3 | 109.5° | 117.0° |
| C3 | C4 | H4 | 120.0° | 120.0° |
| C3 | C4 | H5 | 120.0° | 120.0° |
| C1 | O2 | H6 | 109.5° | 117.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H4 | C4 | H5 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C5 | C3 | C2 | 6.5° | 180.0° |
| O4 | C5 | C3 | O3 | 179.9° | 179.9° |
| O4 | C5 | C3 | C4 | 173.3° | 0.0° |
| O4 | C5 | O3 | H3 | 0.0° | 0.1° |
| O1 | C1 | C2 | C3 | 131.9° | 0.3° |
| O1 | C1 | C2 | O2 | 179.9° | 179.7° |
| O1 | C1 | C2 | H1 | 107.9° | 120.3° |
| O1 | C1 | C2 | H2 | 11.7° | 119.7° |
| O1 | C1 | O2 | H6 | 0.0° | 0.3° |
| C3 | C2 | C1 | H1 | 120.2° | 120.0° |
| C3 | C2 | C1 | H2 | 120.2° | 120.0° |
| C2 | C3 | C5 | C4 | 179.8° | 180.0° |
| C2 | C3 | C5 | O3 | 173.6° | 0.1° |
| C3 | C2 | C1 | O2 | 48.2° | 180.0° |
| C3 | C2 | H1 | H2 | 119.4° | 119.9° |
| C2 | C3 | C4 | H4 | 179.8° | 180.0° |
| C2 | C3 | C4 | H5 | 0.2° | 0.0° |
| C1 | C2 | C3 | C5 | 36.0° | 85.0° |
| C1 | C2 | C3 | C4 | 144.2° | 95.0° |
| C1 | C2 | H1 | H2 | 119.4° | 120.1° |
| C2 | C1 | O2 | H6 | 179.9° | 180.0° |
| C5 | C3 | C2 | H1 | 156.2° | 155.0° |
| C5 | C3 | C2 | H2 | 84.2° | 35.0° |
| C3 | C5 | O3 | H3 | 179.9° | 180.0° |
| C5 | C3 | C4 | H4 | 0.0° | 0.0° |
| C5 | C3 | C4 | H5 | 180.0° | 180.0° |
| O3 | C5 | C3 | C4 | 6.6° | 179.9° |
| C4 | C3 | C2 | H1 | 24.0° | 25.0° |
| C4 | C3 | C2 | H2 | 95.6° | 145.0° |
| C3 | C4 | H4 | H5 | 180.0° | 180.0° |
| O2 | C1 | C2 | H1 | 72.0° | 60.0° |
| O2 | C1 | C2 | H2 | 168.4° | 60.0° |
