02X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C3 | doub | 1.21Å | 1.23Å | |
| C4 | C3 | sing | 1.51Å | 1.53Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C7 | C5 | sing | 1.51Å | 1.54Å | |
| C5 | C6 | sing | 1.53Å | 1.55Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | C8 | sing | 1.53Å | 1.54Å | |
| C6 | C9 | sing | 1.53Å | 1.54Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| O2 | C7 | doub | 1.21Å | 1.23Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C8 | H8B | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C9 | H9B | sing | 1.09Å | 1.10Å | |
| C3 | OXT | sing | 1.34Å | 57.51Å | |
| OXT | HXT | sing | 0.97Å | 0.00Å | |
| C7 | O3 | sing | 1.34Å | 57.08Å | |
| O3 | H1 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C3 | C4 | 122.6° | 120.0° |
| O1 | C3 | OXT | 70.9° | 120.0° |
| C3 | C4 | C5 | 109.9° | 109.5° |
| C3 | C4 | H4 | 109.3° | 109.5° |
| C3 | C4 | H4A | 109.3° | 109.5° |
| C4 | C3 | OXT | 107.1° | 120.0° |
| C5 | C4 | H4 | 109.3° | 109.4° |
| C5 | C4 | H4A | 109.3° | 109.5° |
| C4 | C5 | C7 | 110.1° | 109.4° |
| C4 | C5 | C6 | 112.4° | 109.5° |
| C4 | C5 | H5 | 109.0° | 109.5° |
| H4 | C4 | H4A | 109.7° | 109.5° |
| C7 | C5 | C6 | 114.8° | 109.4° |
| C7 | C5 | H5 | 106.3° | 109.4° |
| C5 | C7 | O2 | 122.1° | 120.0° |
| C5 | C7 | O3 | 141.4° | 120.0° |
| C6 | C5 | H5 | 103.7° | 109.5° |
| C5 | C6 | C8 | 114.6° | 109.5° |
| C5 | C6 | C9 | 110.1° | 109.4° |
| C5 | C6 | H6 | 106.0° | 109.5° |
| C8 | C6 | C9 | 111.2° | 109.4° |
| C8 | C6 | H6 | 104.7° | 109.5° |
| C6 | C8 | H8 | 109.5° | 109.5° |
| C6 | C8 | H8A | 109.5° | 109.5° |
| C6 | C8 | H8B | 109.5° | 109.4° |
| C9 | C6 | H6 | 109.8° | 109.5° |
| C6 | C9 | H9 | 109.5° | 109.5° |
| C6 | C9 | H9A | 109.4° | 109.5° |
| C6 | C9 | H9B | 109.5° | 109.5° |
| O2 | C7 | O3 | 36.1° | 120.0° |
| H8 | C8 | H8A | 109.4° | 109.5° |
| H8 | C8 | H8B | 109.5° | 109.5° |
| H8A | C8 | H8B | 109.5° | 109.4° |
| H9 | C9 | H9A | 109.5° | 109.4° |
| H9 | C9 | H9B | 109.5° | 109.4° |
| H9A | C9 | H9B | 109.5° | 109.5° |
| C3 | OXT | HXT | 90.0° | 117.0° |
| C7 | O3 | H1 | 90.0° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C3 | C4 | OXT | 77.9° | 179.7° |
| O1 | C3 | C4 | C5 | 17.6° | 6.0° |
| O1 | C3 | C4 | H4 | 137.7° | 114.0° |
| O1 | C3 | C4 | H4A | 102.3° | 126.0° |
| O1 | C3 | OXT | HXT | 90.0° | 0.1° |
| C3 | C4 | C5 | H4 | 120.0° | 120.0° |
| C3 | C4 | C5 | H4A | 120.0° | 120.0° |
| C3 | C4 | H4 | H4A | 119.8° | 120.0° |
| C3 | C4 | C5 | C7 | 93.0° | 66.2° |
| C3 | C4 | C5 | C6 | 137.7° | 173.9° |
| C3 | C4 | C5 | H5 | 23.3° | 53.8° |
| C4 | C3 | OXT | HXT | 90.0° | 179.8° |
| C5 | C4 | H4 | H4A | 119.8° | 120.0° |
| C4 | C5 | C7 | C6 | 128.0° | 120.0° |
| C4 | C5 | C7 | H5 | 118.0° | 120.0° |
| C4 | C5 | C6 | H5 | 117.6° | 120.1° |
| C4 | C5 | C6 | C8 | 44.4° | 174.8° |
| C4 | C5 | C6 | C9 | 81.9° | 54.8° |
| C4 | C5 | C6 | H6 | 159.4° | 65.2° |
| C4 | C5 | C7 | O2 | 11.0° | 0.0° |
| C5 | C4 | C3 | OXT | 95.5° | 174.3° |
| C4 | C5 | C7 | O3 | 31.0° | 180.0° |
| H4 | C4 | C5 | C7 | 147.0° | 173.8° |
| H4 | C4 | C5 | C6 | 17.7° | 53.8° |
| H4 | C4 | C5 | H5 | 96.7° | 66.2° |
| H4 | C4 | C3 | OXT | 144.5° | 65.7° |
| H4A | C4 | C5 | C7 | 27.0° | 53.8° |
| H4A | C4 | C5 | C6 | 102.3° | 66.1° |
| H4A | C4 | C5 | H5 | 143.3° | 173.8° |
| H4A | C4 | C3 | OXT | 24.5° | 54.3° |
| C7 | C5 | C6 | H5 | 115.6° | 120.0° |
| C7 | C5 | C6 | C8 | 82.5° | 65.3° |
| C7 | C5 | C6 | C9 | 151.2° | 174.8° |
| C7 | C5 | C6 | H6 | 32.6° | 54.8° |
| C5 | C7 | O2 | O3 | 134.9° | 180.0° |
| C5 | C7 | O3 | H1 | 90.0° | 180.0° |
| C5 | C6 | C8 | C9 | 125.7° | 119.9° |
| C5 | C6 | C8 | H6 | 115.8° | 120.1° |
| C5 | C6 | C9 | H6 | 116.3° | 120.0° |
| C6 | C5 | C7 | O2 | 117.0° | 120.0° |
| C5 | C6 | C8 | H8 | 180.0° | 59.9° |
| C5 | C6 | C8 | H8A | 60.0° | 180.0° |
| C5 | C6 | C8 | H8B | 60.0° | 60.1° |
| C5 | C6 | C9 | H9 | 180.0° | 56.6° |
| C5 | C6 | C9 | H9A | 60.0° | 176.5° |
| C5 | C6 | C9 | H9B | 60.0° | 63.4° |
| C6 | C5 | C7 | O3 | 159.0° | 60.0° |
| H5 | C5 | C6 | C8 | 162.0° | 54.7° |
| H5 | C5 | C6 | C9 | 35.7° | 65.3° |
| H5 | C5 | C6 | H6 | 83.0° | 174.8° |
| H5 | C5 | C7 | O2 | 129.0° | 120.0° |
| H5 | C5 | C7 | O3 | 87.0° | 60.0° |
| C8 | C6 | C9 | H6 | 115.5° | 120.0° |
| C6 | C8 | H8 | H8A | 120.0° | 120.0° |
| C6 | C8 | H8 | H8B | 120.0° | 120.0° |
| C6 | C8 | H8A | H8B | 120.0° | 119.9° |
| C8 | C6 | C9 | H9 | 51.8° | 176.5° |
| C8 | C6 | C9 | H9A | 171.8° | 63.5° |
| C8 | C6 | C9 | H9B | 68.2° | 56.5° |
| C9 | C6 | C8 | H8 | 54.3° | 60.0° |
| C9 | C6 | C8 | H8A | 65.7° | 60.1° |
| C9 | C6 | C8 | H8B | 174.3° | 180.0° |
| C6 | C9 | H9 | H9A | 120.0° | 120.0° |
| C6 | C9 | H9 | H9B | 120.0° | 120.0° |
| C6 | C9 | H9A | H9B | 120.0° | 120.0° |
| H6 | C6 | C8 | H8 | 64.3° | 180.0° |
| H6 | C6 | C8 | H8A | 175.8° | 59.9° |
| H6 | C6 | C8 | H8B | 55.7° | 60.0° |
| H6 | C6 | C9 | H9 | 63.7° | 63.5° |
| H6 | C6 | C9 | H9A | 56.3° | 56.5° |
| H6 | C6 | C9 | H9B | 176.4° | 176.5° |
| O2 | C7 | O3 | H1 | 90.0° | 0.0° |
| H8 | C8 | H8A | H8B | 120.0° | 120.0° |
| H9 | C9 | H9A | H9B | 120.0° | 119.9° |
