Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C4 | sing | 1.43Å | 1.44Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| C3 | O3 | sing | 1.43Å | 1.44Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | N | sing | 1.47Å | 1.46Å | |
| C2 | O2 | sing | 1.43Å | 1.42Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| N | C7 | sing | 1.47Å | 1.47Å | |
| C7 | C5 | sing | 1.53Å | 1.54Å | |
| C5 | C6 | sing | 1.53Å | 1.55Å | |
| C6 | O6 | sing | 1.43Å | 1.42Å | |
| O4 | H4 | sing | 0.97Å | 0.95Å | |
| C4 | HA | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O3 | HB | sing | 0.97Å | 0.95Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| C7 | H7C1 | sing | 1.09Å | 1.10Å | |
| C7 | H7C2 | sing | 1.09Å | 1.10Å | |
| C6 | H6C1 | sing | 1.09Å | 1.10Å | |
| C6 | H6C2 | sing | 1.09Å | 1.10Å | |
| O6 | H6 | sing | 0.97Å | 0.95Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C4 | C3 | 110.2° | 109.5° |
| O4 | C4 | C5 | 111.5° | 109.5° |
| C4 | O4 | H4 | 109.5° | 114.0° |
| O4 | C4 | HA | 109.1° | 109.5° |
| C3 | C4 | C5 | 113.7° | 109.2° |
| C4 | C3 | O3 | 109.4° | 109.5° |
| C4 | C3 | C2 | 111.3° | 109.2° |
| C3 | C4 | HA | 106.7° | 109.5° |
| C4 | C3 | H3 | 108.7° | 109.5° |
| C4 | C5 | C7 | 107.6° | 109.3° |
| C4 | C5 | C6 | 113.4° | 109.5° |
| C5 | C4 | HA | 105.2° | 109.6° |
| C4 | C5 | H5 | 109.0° | 109.5° |
| O3 | C3 | C2 | 110.7° | 109.5° |
| O3 | C3 | H3 | 109.3° | 109.5° |
| C3 | O3 | HB | 109.5° | 114.0° |
| C3 | C2 | N | 112.3° | 109.5° |
| C3 | C2 | O2 | 114.2° | 109.5° |
| C2 | C3 | H3 | 107.3° | 109.5° |
| C3 | C2 | H8 | 102.7° | 109.4° |
| N | C2 | O2 | 104.7° | 109.5° |
| C2 | N | C7 | 119.4° | 111.1° |
| C2 | N | H | 106.3° | 111.0° |
| N | C2 | H8 | 112.6° | 109.5° |
| C2 | O2 | H2 | 109.5° | 114.0° |
| O2 | C2 | H8 | 110.5° | 109.5° |
| N | C7 | C5 | 111.3° | 109.5° |
| C7 | N | H | 106.3° | 111.0° |
| N | C7 | H7C1 | 108.9° | 109.5° |
| N | C7 | H7C2 | 108.5° | 109.5° |
| C7 | C5 | C6 | 112.1° | 109.5° |
| C7 | C5 | H5 | 110.4° | 109.5° |
| C5 | C7 | H7C1 | 108.9° | 109.4° |
| C5 | C7 | H7C2 | 108.5° | 109.4° |
| C5 | C6 | O6 | 110.6° | 109.5° |
| C6 | C5 | H5 | 104.3° | 109.6° |
| C5 | C6 | H6C1 | 109.1° | 109.5° |
| C5 | C6 | H6C2 | 108.9° | 109.5° |
| O6 | C6 | H6C1 | 109.1° | 109.4° |
| O6 | C6 | H6C2 | 108.8° | 109.4° |
| C6 | O6 | H6 | 109.5° | 114.0° |
| H7C1 | C7 | H7C2 | 110.9° | 109.4° |
| H6C1 | C6 | H6C2 | 110.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C4 | C3 | C5 | 126.1° | 119.9° |
| O4 | C4 | C3 | HA | 118.3° | 120.1° |
| O4 | C4 | C5 | HA | 118.2° | 120.2° |
| O4 | C4 | C3 | O3 | 96.9° | 62.5° |
| O4 | C4 | C3 | C2 | 140.5° | 177.5° |
| O4 | C4 | C5 | C7 | 175.0° | 177.5° |
| O4 | C4 | C5 | C6 | 50.4° | 62.5° |
| O4 | C4 | C3 | H3 | 22.5° | 57.6° |
| O4 | C4 | C5 | H5 | 65.2° | 57.6° |
| C3 | C4 | C5 | HA | 116.4° | 120.0° |
| C4 | C3 | O3 | C2 | 123.0° | 119.8° |
| C4 | C3 | O3 | H3 | 119.0° | 120.1° |
| C4 | C3 | C2 | H3 | 118.9° | 119.9° |
| C4 | C3 | C2 | N | 39.1° | 59.2° |
| C4 | C3 | C2 | O2 | 158.2° | 60.8° |
| C3 | C4 | C5 | C7 | 59.6° | 57.6° |
| C3 | C4 | C5 | C6 | 175.8° | 177.6° |
| C3 | C4 | O4 | H4 | 8.5° | 60.0° |
| C3 | C4 | C5 | H5 | 60.1° | 62.2° |
| C4 | C3 | O3 | HB | 51.9° | 180.0° |
| C4 | C3 | C2 | H8 | 82.1° | 179.2° |
| C5 | C4 | C3 | O3 | 137.1° | 177.6° |
| C5 | C4 | C3 | C2 | 14.4° | 57.7° |
| C4 | C5 | C7 | N | 49.8° | 59.2° |
| C4 | C5 | C7 | C6 | 125.3° | 119.9° |
| C4 | C5 | C7 | H5 | 118.9° | 119.9° |
| C4 | C5 | C6 | H5 | 118.5° | 120.1° |
| C4 | C5 | C6 | O6 | 64.6° | 175.0° |
| C5 | C4 | O4 | H4 | 118.8° | 179.7° |
| C5 | C4 | C3 | H3 | 103.6° | 62.3° |
| C4 | C5 | C7 | H7C1 | 70.2° | 60.9° |
| C4 | C5 | C7 | H7C2 | 169.1° | 179.2° |
| C4 | C5 | C6 | H6C1 | 175.5° | 55.1° |
| C4 | C5 | C6 | H6C2 | 55.0° | 65.0° |
| O3 | C3 | C2 | H3 | 119.3° | 120.1° |
| O3 | C3 | C2 | N | 82.8° | 179.1° |
| O3 | C3 | C2 | O2 | 36.3° | 59.1° |
| O3 | C3 | C4 | HA | 21.5° | 57.6° |
| O3 | C3 | C2 | H8 | 156.0° | 60.9° |
| C3 | C2 | N | O2 | 124.5° | 120.1° |
| C3 | C2 | N | H8 | 115.4° | 120.0° |
| C3 | C2 | O2 | H8 | 115.2° | 119.9° |
| C3 | C2 | O2 | H2 | 135.6° | 180.0° |
| C3 | C2 | N | C7 | 51.2° | 61.8° |
| C2 | C3 | C4 | HA | 101.2° | 62.4° |
| C2 | C3 | O3 | HB | 71.1° | 60.2° |
| C3 | C2 | N | H | 68.8° | 174.2° |
| N | C2 | O2 | H8 | 121.5° | 120.0° |
| N | C2 | O2 | H2 | 12.3° | 59.9° |
| C2 | N | C7 | H | 120.0° | 124.0° |
| C2 | N | C7 | C5 | 3.7° | 61.8° |
| N | C2 | C3 | H3 | 158.0° | 60.7° |
| C2 | N | C7 | H7C1 | 123.8° | 58.3° |
| C2 | N | C7 | H7C2 | 115.5° | 178.2° |
| O2 | C2 | N | C7 | 175.7° | 58.3° |
| O2 | C2 | C3 | H3 | 83.0° | 179.2° |
| O2 | C2 | N | H | 55.7° | 65.8° |
| H2 | O2 | C2 | H8 | 109.2° | 60.0° |
| N | C7 | C5 | H7C1 | 120.0° | 120.1° |
| N | C7 | C5 | H7C2 | 119.2° | 120.0° |
| N | C7 | C5 | C6 | 175.1° | 179.1° |
| N | C7 | C5 | H5 | 69.1° | 60.7° |
| N | C7 | H7C1 | H7C2 | 119.2° | 120.0° |
| C7 | N | C2 | H8 | 64.2° | 178.2° |
| C7 | C5 | C6 | H5 | 119.5° | 120.1° |
| C7 | C5 | C6 | O6 | 57.5° | 65.2° |
| C7 | C5 | C4 | HA | 56.8° | 62.3° |
| C5 | C7 | N | H | 116.3° | 174.2° |
| C5 | C7 | H7C1 | H7C2 | 119.3° | 119.9° |
| C7 | C5 | C6 | H6C1 | 62.5° | 174.8° |
| C7 | C5 | C6 | H6C2 | 177.1° | 54.8° |
| C5 | C6 | O6 | H6C1 | 120.0° | 120.0° |
| C5 | C6 | O6 | H6C2 | 119.6° | 120.0° |
| C6 | C5 | C4 | HA | 67.7° | 57.6° |
| C6 | C5 | C7 | H7C1 | 55.1° | 59.1° |
| C6 | C5 | C7 | H7C2 | 65.6° | 60.8° |
| C5 | C6 | H6C1 | H6C2 | 119.6° | 120.0° |
| C5 | C6 | O6 | H6 | 129.8° | 180.0° |
| O6 | C6 | C5 | H5 | 177.0° | 54.9° |
| O6 | C6 | H6C1 | H6C2 | 119.5° | 120.0° |
| H4 | O4 | C4 | HA | 125.4° | 60.1° |
| HA | C4 | C3 | H3 | 140.8° | 177.7° |
| HA | C4 | C5 | H5 | 176.6° | 177.8° |
| H3 | C3 | O3 | HB | 170.9° | 59.9° |
| H3 | C3 | C2 | H8 | 36.8° | 59.3° |
| H5 | C5 | C7 | H7C1 | 170.9° | 179.2° |
| H5 | C5 | C7 | H7C2 | 50.2° | 59.3° |
| H5 | C5 | C6 | H6C1 | 57.0° | 65.1° |
| H5 | C5 | C6 | H6C2 | 63.5° | 174.9° |
| H | N | C7 | H7C1 | 3.8° | 65.8° |
| H | N | C7 | H7C2 | 124.5° | 54.2° |
| H | N | C2 | H8 | 175.8° | 54.2° |
| H6C1 | C6 | O6 | H6 | 9.8° | 60.0° |
| H6C2 | C6 | O6 | H6 | 110.7° | 60.0° |






