IFM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C4 | sing | 1.43Å | 1.43Å | |
| O4 | H4 | sing | 0.97Å | 0.99Å | |
| C4 | C3 | sing | 1.53Å | 1.51Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | HA | sing | 1.09Å | 1.10Å | |
| C3 | O3 | sing | 1.43Å | 1.41Å | |
| C3 | C2 | sing | 1.53Å | 1.50Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HB | sing | 0.97Å | 0.99Å | |
| C2 | N | sing | 1.47Å | 1.49Å | |
| C2 | H2C1 | sing | 1.09Å | 1.10Å | |
| C2 | H2C2 | sing | 1.09Å | 1.10Å | |
| N | C1 | sing | 1.47Å | 1.46Å | |
| N | H | sing | 1.01Å | 1.03Å | |
| C1 | C5 | sing | 1.53Å | 1.52Å | |
| C1 | H1C1 | sing | 1.09Å | 1.10Å | |
| C1 | H1C2 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | O6 | sing | 1.43Å | 1.39Å | |
| C6 | H6C1 | sing | 1.09Å | 1.10Å | |
| C6 | H6C2 | sing | 1.09Å | 1.10Å | |
| O6 | H6 | sing | 0.97Å | 0.99Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | O4 | H4 | 109.5° | 106.9° |
| O4 | C4 | C3 | 104.2° | 109.6° |
| O4 | C4 | C5 | 108.7° | 109.8° |
| O4 | C4 | HA | 115.8° | 109.5° |
| C3 | C4 | C5 | 116.0° | 109.0° |
| C3 | C4 | HA | 108.5° | 109.5° |
| C4 | C3 | O3 | 105.6° | 109.6° |
| C4 | C3 | C2 | 111.7° | 109.2° |
| C4 | C3 | H3 | 111.3° | 109.4° |
| C5 | C4 | HA | 104.0° | 109.5° |
| C4 | C5 | C1 | 112.6° | 109.3° |
| C4 | C5 | C6 | 114.8° | 109.5° |
| C4 | C5 | H5 | 103.3° | 109.5° |
| O3 | C3 | C2 | 111.4° | 109.6° |
| O3 | C3 | H3 | 111.6° | 109.5° |
| C3 | O3 | HB | 109.5° | 106.9° |
| C2 | C3 | H3 | 105.4° | 109.5° |
| C3 | C2 | N | 108.1° | 109.8° |
| C3 | C2 | H2C1 | 109.8° | 109.5° |
| C3 | C2 | H2C2 | 110.3° | 109.4° |
| N | C2 | H2C1 | 109.8° | 109.5° |
| N | C2 | H2C2 | 110.3° | 109.4° |
| C2 | N | C1 | 115.4° | 107.3° |
| C2 | N | H | 108.0° | 106.7° |
| H2C1 | C2 | H2C2 | 108.6° | 109.3° |
| C1 | N | H | 108.0° | 106.8° |
| N | C1 | C5 | 118.8° | 109.8° |
| N | C1 | H1C1 | 107.1° | 109.4° |
| N | C1 | H1C2 | 103.9° | 109.4° |
| C5 | C1 | H1C1 | 107.1° | 109.5° |
| C5 | C1 | H1C2 | 104.0° | 109.4° |
| C1 | C5 | C6 | 109.6° | 109.5° |
| C1 | C5 | H5 | 109.2° | 109.5° |
| H1C1 | C1 | H1C2 | 116.4° | 109.4° |
| C6 | C5 | H5 | 106.8° | 109.5° |
| C5 | C6 | O6 | 110.4° | 109.5° |
| C5 | C6 | H6C1 | 109.2° | 109.4° |
| C5 | C6 | H6C2 | 108.9° | 109.5° |
| O6 | C6 | H6C1 | 109.2° | 109.5° |
| O6 | C6 | H6C2 | 109.0° | 109.5° |
| C6 | O6 | H6 | 109.5° | 106.8° |
| H6C1 | C6 | H6C2 | 110.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C4 | C3 | C5 | 119.5° | 120.1° |
| O4 | C4 | C3 | HA | 123.9° | 120.2° |
| O4 | C4 | C5 | HA | 123.9° | 120.2° |
| O4 | C4 | C3 | O3 | 88.4° | 64.4° |
| O4 | C4 | C3 | C2 | 150.4° | 175.5° |
| O4 | C4 | C3 | H3 | 32.9° | 55.7° |
| O4 | C4 | C5 | C1 | 99.0° | 175.4° |
| O4 | C4 | C5 | C6 | 134.6° | 64.5° |
| O4 | C4 | C5 | H5 | 18.7° | 55.5° |
| H4 | O4 | C4 | C3 | 40.7° | 59.9° |
| H4 | O4 | C4 | C5 | 83.6° | 179.5° |
| H4 | O4 | C4 | HA | 159.8° | 60.3° |
| C3 | C4 | C5 | HA | 119.1° | 119.8° |
| C4 | C3 | O3 | C2 | 121.4° | 119.9° |
| C4 | C3 | O3 | H3 | 121.0° | 120.1° |
| C4 | C3 | C2 | H3 | 121.0° | 119.8° |
| C4 | C3 | O3 | HB | 41.5° | 179.8° |
| C4 | C3 | C2 | N | 65.0° | 61.2° |
| C4 | C3 | C2 | H2C1 | 54.7° | 178.5° |
| C4 | C3 | C2 | H2C2 | 174.4° | 58.8° |
| C3 | C4 | C5 | C1 | 18.0° | 55.4° |
| C3 | C4 | C5 | C6 | 108.4° | 175.5° |
| C3 | C4 | C5 | H5 | 135.7° | 64.5° |
| C5 | C4 | C3 | O3 | 152.1° | 175.5° |
| C5 | C4 | C3 | C2 | 30.9° | 55.4° |
| C5 | C4 | C3 | H3 | 86.6° | 64.4° |
| C4 | C5 | C1 | N | 35.6° | 61.3° |
| C4 | C5 | C1 | C6 | 129.2° | 120.0° |
| C4 | C5 | C1 | H5 | 114.1° | 119.9° |
| C4 | C5 | C1 | H1C1 | 85.7° | 178.6° |
| C4 | C5 | C1 | H1C2 | 150.5° | 58.7° |
| C4 | C5 | C6 | H5 | 113.8° | 120.0° |
| C4 | C5 | C6 | O6 | 50.0° | 180.0° |
| C4 | C5 | C6 | H6C1 | 170.1° | 59.9° |
| C4 | C5 | C6 | H6C2 | 69.6° | 60.1° |
| HA | C4 | C3 | O3 | 35.6° | 55.7° |
| HA | C4 | C3 | C2 | 85.7° | 64.3° |
| HA | C4 | C3 | H3 | 156.8° | 175.9° |
| HA | C4 | C5 | C1 | 137.1° | 64.3° |
| HA | C4 | C5 | C6 | 10.6° | 55.7° |
| HA | C4 | C5 | H5 | 105.2° | 175.7° |
| O3 | C3 | C2 | H3 | 121.2° | 120.1° |
| O3 | C3 | C2 | N | 177.2° | 178.6° |
| O3 | C3 | C2 | H2C1 | 63.1° | 58.4° |
| O3 | C3 | C2 | H2C2 | 56.6° | 61.3° |
| C2 | C3 | O3 | HB | 163.0° | 59.9° |
| C3 | C2 | N | H2C1 | 119.8° | 120.2° |
| C3 | C2 | N | H2C2 | 120.6° | 120.0° |
| C3 | C2 | H2C1 | H2C2 | 120.6° | 119.8° |
| C3 | C2 | N | C1 | 48.3° | 65.6° |
| C3 | C2 | N | H | 169.2° | 179.7° |
| H3 | C3 | O3 | HB | 79.5° | 60.1° |
| H3 | C3 | C2 | N | 56.0° | 58.6° |
| H3 | C3 | C2 | H2C1 | 175.7° | 61.7° |
| H3 | C3 | C2 | H2C2 | 64.6° | 178.6° |
| N | C2 | H2C1 | H2C2 | 120.6° | 119.8° |
| C2 | N | C1 | H | 120.9° | 114.1° |
| C2 | N | C1 | C5 | 1.7° | 65.6° |
| C2 | N | C1 | H1C1 | 119.7° | 174.3° |
| C2 | N | C1 | H1C2 | 116.5° | 54.5° |
| H2C1 | C2 | N | C1 | 71.5° | 174.2° |
| H2C1 | C2 | N | H | 49.4° | 60.1° |
| H2C2 | C2 | N | C1 | 168.9° | 54.5° |
| H2C2 | C2 | N | H | 70.2° | 59.7° |
| N | C1 | C5 | H1C1 | 121.3° | 120.1° |
| N | C1 | C5 | H1C2 | 114.9° | 120.1° |
| N | C1 | H1C1 | H1C2 | 115.7° | 119.8° |
| N | C1 | C5 | C6 | 93.6° | 178.7° |
| N | C1 | C5 | H5 | 149.8° | 58.6° |
| H | N | C1 | C5 | 119.2° | 179.7° |
| H | N | C1 | H1C1 | 119.5° | 60.1° |
| H | N | C1 | H1C2 | 4.3° | 59.6° |
| C5 | C1 | H1C1 | H1C2 | 115.8° | 119.9° |
| C1 | C5 | C6 | H5 | 118.2° | 120.1° |
| C1 | C5 | C6 | O6 | 78.0° | 60.1° |
| C1 | C5 | C6 | H6C1 | 42.2° | 59.9° |
| C1 | C5 | C6 | H6C2 | 162.4° | 179.9° |
| H1C1 | C1 | C5 | C6 | 145.1° | 58.6° |
| H1C1 | C1 | C5 | H5 | 28.4° | 61.5° |
| H1C2 | C1 | C5 | C6 | 21.3° | 61.3° |
| H1C2 | C1 | C5 | H5 | 95.4° | 178.7° |
| C5 | C6 | O6 | H6C1 | 120.1° | 120.0° |
| C5 | C6 | O6 | H6C2 | 119.6° | 120.0° |
| C5 | C6 | H6C1 | H6C2 | 119.6° | 120.0° |
| C5 | C6 | O6 | H6 | 24.2° | 179.9° |
| H5 | C5 | C6 | O6 | 163.8° | 60.0° |
| H5 | C5 | C6 | H6C1 | 76.1° | 180.0° |
| H5 | C5 | C6 | H6C2 | 44.2° | 60.0° |
| O6 | C6 | H6C1 | H6C2 | 119.6° | 120.0° |
| H6C1 | C6 | O6 | H6 | 95.9° | 60.0° |
| H6C2 | C6 | O6 | H6 | 143.8° | 60.0° |
