2XP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C1 | doub | 1.21Å | 1.25Å | |
| O2 | C1 | sing | 1.35Å | 1.25Å | |
| C1 | C2 | sing | 1.48Å | 1.45Å | |
| N | C2 | doub | 1.28Å | 1.26Å | |
| O1 | C6 | doub | 1.21Å | 1.32Å | |
| C2 | C3 | sing | 1.51Å | 1.49Å | |
| C6 | C5 | sing | 1.46Å | 1.32Å | |
| C3 | C4 | sing | 1.51Å | 1.35Å | |
| C5 | C4 | doub | 1.33Å | 1.47Å | |
| O2 | H1 | sing | 0.97Å | 0.95Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C1 | O2 | 121.9° | 120.0° |
| O3 | C1 | C2 | 119.6° | 120.0° |
| O2 | C1 | C2 | 118.3° | 120.0° |
| C1 | O2 | H1 | 109.5° | 117.0° |
| C1 | C2 | N | 114.5° | 120.0° |
| C1 | C2 | C3 | 127.1° | 120.0° |
| N | C2 | C3 | 117.9° | 120.0° |
| C2 | N | H2 | 112.0° | 120.0° |
| O1 | C6 | C5 | 123.4° | 120.0° |
| O1 | C6 | H6 | 118.3° | 120.0° |
| C2 | C3 | C4 | 132.0° | 109.5° |
| C2 | C3 | H3 | 103.6° | 109.5° |
| C2 | C3 | H7 | 103.6° | 109.5° |
| C6 | C5 | C4 | 129.7° | 120.0° |
| C6 | C5 | H5 | 115.2° | 120.0° |
| C5 | C6 | H6 | 118.3° | 120.0° |
| C3 | C4 | C5 | 134.3° | 120.0° |
| C4 | C3 | H3 | 103.6° | 109.5° |
| C3 | C4 | H4 | 112.8° | 120.0° |
| C4 | C3 | H7 | 103.6° | 109.5° |
| C5 | C4 | H4 | 112.9° | 120.0° |
| C4 | C5 | H5 | 115.2° | 120.0° |
| H3 | C3 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C1 | O2 | C2 | 173.6° | 179.7° |
| O3 | C1 | C2 | N | 57.9° | 180.0° |
| O3 | C1 | C2 | C3 | 130.4° | 0.0° |
| O3 | C1 | O2 | H1 | 0.0° | 0.0° |
| O2 | C1 | C2 | N | 115.9° | 0.3° |
| O2 | C1 | C2 | C3 | 55.8° | 179.7° |
| C1 | C2 | N | C3 | 172.6° | 180.0° |
| C1 | C2 | C3 | C4 | 15.3° | 180.0° |
| C2 | C1 | O2 | H1 | 173.6° | 179.7° |
| C1 | C2 | N | H2 | 172.5° | 180.0° |
| C1 | C2 | C3 | H3 | 107.6° | 60.0° |
| C1 | C2 | C3 | H7 | 138.1° | 60.0° |
| N | C2 | C3 | C4 | 173.2° | 0.0° |
| N | C2 | C3 | H3 | 63.9° | 120.0° |
| N | C2 | C3 | H7 | 50.4° | 120.0° |
| O1 | C6 | C5 | H6 | 180.0° | 180.0° |
| O1 | C6 | C5 | C4 | 3.2° | 174.7° |
| O1 | C6 | C5 | H5 | 176.8° | 5.4° |
| C2 | C3 | C4 | H3 | 122.9° | 120.0° |
| C2 | C3 | C4 | H7 | 122.8° | 120.0° |
| C2 | C3 | C4 | C5 | 6.3° | 124.7° |
| C3 | C2 | N | H2 | 0.0° | 0.0° |
| C2 | C3 | H3 | H7 | 110.0° | 120.0° |
| C2 | C3 | C4 | H4 | 173.7° | 55.3° |
| C6 | C5 | C4 | C3 | 19.7° | 6.2° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | H4 | 160.3° | 173.9° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C4 | C3 | H3 | H7 | 110.0° | 120.0° |
| C3 | C4 | C5 | H5 | 160.4° | 173.9° |
| C5 | C4 | C3 | H3 | 116.6° | 115.3° |
| C4 | C5 | C6 | H6 | 176.7° | 5.4° |
| C5 | C4 | C3 | H7 | 129.1° | 4.7° |
| H3 | C3 | C4 | H4 | 63.4° | 64.7° |
| H4 | C4 | C5 | H5 | 19.7° | 6.1° |
| H4 | C4 | C3 | H7 | 50.9° | 175.3° |
| H5 | C5 | C6 | H6 | 3.2° | 174.6° |
