IFL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C4 | sing | 1.43Å | 1.42Å | |
| O4 | H4 | sing | 0.97Å | 0.95Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| C4 | HA | sing | 1.09Å | 1.11Å | |
| C3 | O3 | sing | 1.43Å | 1.43Å | |
| C3 | C2 | sing | 1.50Å | 1.53Å | |
| C3 | H3 | sing | 1.09Å | 1.12Å | |
| O3 | HB | sing | 0.97Å | 0.95Å | |
| C2 | N | sing | 1.33Å | 1.35Å | |
| C2 | O2 | doub | 1.21Å | 1.21Å | |
| N | C7 | sing | 1.46Å | 1.46Å | |
| N | H | sing | 0.97Å | 1.02Å | |
| C7 | C5 | sing | 1.53Å | 1.54Å | |
| C7 | H7C1 | sing | 1.09Å | 1.11Å | |
| C7 | H7C2 | sing | 1.09Å | 1.12Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | H5 | sing | 1.09Å | 1.12Å | |
| C6 | O6 | sing | 1.43Å | 1.43Å | |
| C6 | H6C1 | sing | 1.09Å | 1.11Å | |
| C6 | H6C2 | sing | 1.09Å | 1.12Å | |
| O6 | H6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | O4 | H4 | 105.6° | 106.8° |
| O4 | C4 | C3 | 105.6° | 109.7° |
| O4 | C4 | C5 | 114.0° | 109.9° |
| O4 | C4 | HA | 109.3° | 109.6° |
| C3 | C4 | C5 | 109.4° | 108.5° |
| C3 | C4 | HA | 109.3° | 109.7° |
| C4 | C3 | O3 | 114.5° | 109.4° |
| C4 | C3 | C2 | 110.5° | 110.0° |
| C4 | C3 | H3 | 108.2° | 109.3° |
| C5 | C4 | HA | 109.3° | 109.4° |
| C4 | C5 | C7 | 104.9° | 108.8° |
| C4 | C5 | C6 | 113.8° | 109.7° |
| C4 | C5 | H5 | 109.2° | 109.5° |
| O3 | C3 | C2 | 106.9° | 109.4° |
| O3 | C3 | H3 | 108.2° | 109.4° |
| C3 | O3 | HB | 114.5° | 106.9° |
| C2 | C3 | H3 | 108.3° | 109.4° |
| C3 | C2 | N | 119.4° | 123.5° |
| C3 | C2 | O2 | 117.2° | 118.3° |
| N | C2 | O2 | 123.4° | 118.3° |
| C2 | N | C7 | 127.3° | 124.1° |
| C2 | N | H | 116.3° | 118.0° |
| C7 | N | H | 116.3° | 117.9° |
| N | C7 | C5 | 108.5° | 110.5° |
| N | C7 | H7C1 | 112.6° | 109.3° |
| N | C7 | H7C2 | 112.6° | 109.3° |
| C5 | C7 | H7C1 | 112.6° | 109.3° |
| C5 | C7 | H7C2 | 112.6° | 109.3° |
| C7 | C5 | C6 | 110.4° | 109.7° |
| C7 | C5 | H5 | 109.2° | 109.6° |
| H7C1 | C7 | H7C2 | 97.9° | 109.1° |
| C6 | C5 | H5 | 109.2° | 109.6° |
| C5 | C6 | O6 | 108.5° | 109.5° |
| C5 | C6 | H6C1 | 112.6° | 109.4° |
| C5 | C6 | H6C2 | 112.6° | 109.5° |
| O6 | C6 | H6C1 | 112.6° | 109.5° |
| O6 | C6 | H6C2 | 112.6° | 109.5° |
| C6 | O6 | H6 | 108.5° | 106.8° |
| H6C1 | C6 | H6C2 | 97.8° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C4 | C3 | C5 | 123.0° | 120.0° |
| O4 | C4 | C3 | HA | 117.4° | 120.5° |
| O4 | C4 | C5 | HA | 122.5° | 120.4° |
| O4 | C4 | C3 | O3 | 67.9° | 71.1° |
| O4 | C4 | C3 | C2 | 171.3° | 168.7° |
| O4 | C4 | C3 | H3 | 52.9° | 48.6° |
| O4 | C4 | C5 | C7 | 170.3° | 172.9° |
| O4 | C4 | C5 | C6 | 49.6° | 52.9° |
| O4 | C4 | C5 | H5 | 72.7° | 67.4° |
| H4 | O4 | C4 | C3 | 180.0° | 60.0° |
| H4 | O4 | C4 | C5 | 59.9° | 179.1° |
| H4 | O4 | C4 | HA | 62.6° | 60.5° |
| C3 | C4 | C5 | HA | 119.6° | 119.7° |
| C4 | C3 | O3 | C2 | 122.8° | 120.6° |
| C4 | C3 | O3 | H3 | 120.8° | 119.7° |
| C4 | C3 | C2 | H3 | 118.4° | 120.1° |
| C4 | C3 | O3 | HB | 180.0° | 179.5° |
| C4 | C3 | C2 | N | 12.2° | 17.6° |
| C4 | C3 | C2 | O2 | 169.1° | 162.5° |
| C3 | C4 | C5 | C7 | 71.8° | 67.2° |
| C3 | C4 | C5 | C6 | 167.5° | 172.8° |
| C3 | C4 | C5 | H5 | 45.2° | 52.5° |
| C5 | C4 | C3 | O3 | 169.0° | 168.8° |
| C5 | C4 | C3 | C2 | 48.3° | 48.7° |
| C5 | C4 | C3 | H3 | 70.1° | 71.4° |
| C4 | C5 | C7 | N | 56.0° | 50.6° |
| C4 | C5 | C7 | C6 | 122.9° | 119.9° |
| C4 | C5 | C7 | H5 | 116.9° | 119.7° |
| C4 | C5 | C7 | H7C1 | 69.3° | 171.0° |
| C4 | C5 | C7 | H7C2 | 178.8° | 69.7° |
| C4 | C5 | C6 | H5 | 122.3° | 120.3° |
| C4 | C5 | C6 | O6 | 63.6° | 179.7° |
| C4 | C5 | C6 | H6C1 | 61.7° | 59.7° |
| C4 | C5 | C6 | H6C2 | 171.1° | 60.3° |
| HA | C4 | C3 | O3 | 49.5° | 49.4° |
| HA | C4 | C3 | C2 | 71.3° | 70.8° |
| HA | C4 | C3 | H3 | 170.3° | 169.1° |
| HA | C4 | C5 | C7 | 47.8° | 52.4° |
| HA | C4 | C5 | C6 | 72.9° | 67.5° |
| HA | C4 | C5 | H5 | 164.8° | 172.2° |
| O3 | C3 | C2 | H3 | 116.4° | 119.8° |
| O3 | C3 | C2 | N | 137.5° | 137.7° |
| O3 | C3 | C2 | O2 | 43.9° | 42.3° |
| C2 | C3 | O3 | HB | 57.2° | 60.0° |
| C3 | C2 | N | O2 | 178.6° | 179.9° |
| C3 | C2 | N | C7 | 0.5° | 2.3° |
| C3 | C2 | N | H | 179.5° | 177.7° |
| H3 | C3 | O3 | HB | 59.2° | 59.8° |
| H3 | C3 | C2 | N | 106.2° | 102.5° |
| H3 | C3 | C2 | O2 | 72.5° | 77.4° |
| C2 | N | C7 | H | 180.0° | 180.0° |
| C2 | N | C7 | C5 | 22.9° | 19.1° |
| C2 | N | C7 | H7C1 | 102.4° | 139.5° |
| C2 | N | C7 | H7C2 | 148.1° | 101.2° |
| O2 | C2 | N | C7 | 178.1° | 177.8° |
| O2 | C2 | N | H | 1.9° | 2.2° |
| N | C7 | C5 | H7C1 | 125.3° | 120.4° |
| N | C7 | C5 | H7C2 | 125.2° | 120.3° |
| N | C7 | H7C1 | H7C2 | 118.5° | 119.5° |
| N | C7 | C5 | C6 | 178.9° | 170.5° |
| N | C7 | C5 | H5 | 61.0° | 69.1° |
| H | N | C7 | C5 | 157.1° | 161.0° |
| H | N | C7 | H7C1 | 77.6° | 40.6° |
| H | N | C7 | H7C2 | 31.9° | 78.8° |
| C5 | C7 | H7C1 | H7C2 | 118.5° | 119.4° |
| C7 | C5 | C6 | H5 | 120.1° | 120.3° |
| C7 | C5 | C6 | O6 | 54.0° | 60.3° |
| C7 | C5 | C6 | H6C1 | 179.3° | 59.7° |
| C7 | C5 | C6 | H6C2 | 71.3° | 179.7° |
| H7C1 | C7 | C5 | C6 | 53.6° | 69.1° |
| H7C1 | C7 | C5 | H5 | 173.7° | 51.2° |
| H7C2 | C7 | C5 | C6 | 55.9° | 50.2° |
| H7C2 | C7 | C5 | H5 | 64.2° | 170.6° |
| C5 | C6 | O6 | H6C1 | 125.3° | 120.0° |
| C5 | C6 | O6 | H6C2 | 125.3° | 120.0° |
| C5 | C6 | H6C1 | H6C2 | 118.5° | 120.0° |
| C5 | C6 | O6 | H6 | 180.0° | 180.0° |
| H5 | C5 | C6 | O6 | 174.1° | 60.1° |
| H5 | C5 | C6 | H6C1 | 60.6° | 180.0° |
| H5 | C5 | C6 | H6C2 | 48.8° | 60.0° |
| O6 | C6 | H6C1 | H6C2 | 118.5° | 120.0° |
| H6C1 | C6 | O6 | H6 | 54.7° | 60.1° |
| H6C2 | C6 | O6 | H6 | 54.7° | 59.9° |
