UDL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | sing | 1.43Å | 1.43Å | |
| C1 | C | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C3 | C1 | sing | 1.53Å | 1.52Å | |
| C | C4 | sing | 1.53Å | 1.53Å | |
| C5 | C4 | sing | 1.51Å | 1.52Å | |
| O1 | C5 | sing | 1.34Å | 1.38Å | |
| O2 | C5 | doub | 1.21Å | 1.21Å | |
| C4 | N | sing | 1.47Å | 1.44Å | |
| N | C6 | sing | 1.35Å | 1.33Å | |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | O3 | doub | 1.21Å | 1.23Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| N | H11 | sing | 0.97Å | 1.00Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| O | H2 | sing | 0.97Å | 0.95Å | |
| O1 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | C1 | 108.2° | 109.5° |
| O | C | C4 | 107.7° | 109.5° |
| O | C | H | 109.7° | 109.5° |
| C | O | H2 | 109.5° | 114.0° |
| C | C1 | C2 | 110.8° | 109.5° |
| C | C1 | C3 | 111.2° | 109.4° |
| C1 | C | C4 | 114.3° | 109.4° |
| C | C1 | H3 | 107.7° | 109.5° |
| C1 | C | H | 108.4° | 109.5° |
| C2 | C1 | C3 | 111.5° | 109.4° |
| C2 | C1 | H3 | 107.8° | 109.5° |
| C1 | C2 | H6 | 109.5° | 109.4° |
| C1 | C2 | H5 | 109.5° | 109.5° |
| C1 | C2 | H4 | 109.5° | 109.5° |
| C3 | C1 | H3 | 107.7° | 109.5° |
| C1 | C3 | H9 | 109.5° | 109.4° |
| C1 | C3 | H8 | 109.5° | 109.5° |
| C1 | C3 | H7 | 109.5° | 109.5° |
| C | C4 | C5 | 109.6° | 109.5° |
| C | C4 | N | 113.0° | 109.5° |
| C | C4 | H1 | 107.7° | 109.5° |
| C4 | C | H | 108.4° | 109.5° |
| C4 | C5 | O1 | 101.6° | 120.0° |
| C4 | C5 | O2 | 128.3° | 120.0° |
| C5 | C4 | N | 109.7° | 109.5° |
| C5 | C4 | H1 | 107.9° | 109.5° |
| O1 | C5 | O2 | 117.5° | 120.0° |
| C5 | O1 | H10 | 109.5° | 117.1° |
| C4 | N | C6 | 120.1° | 120.0° |
| N | C4 | H1 | 108.8° | 109.4° |
| C4 | N | H11 | 120.0° | 120.0° |
| N | C6 | C7 | 115.7° | 120.0° |
| N | C6 | O3 | 121.5° | 120.0° |
| C6 | N | H11 | 119.9° | 120.0° |
| C7 | C6 | O3 | 122.7° | 120.0° |
| C6 | C7 | H14 | 109.5° | 109.5° |
| C6 | C7 | H13 | 109.5° | 109.5° |
| C6 | C7 | H12 | 109.4° | 109.4° |
| H14 | C7 | H13 | 109.4° | 109.5° |
| H14 | C7 | H12 | 109.5° | 109.5° |
| H13 | C7 | H12 | 109.5° | 109.5° |
| H9 | C3 | H8 | 109.5° | 109.4° |
| H9 | C3 | H7 | 109.5° | 109.5° |
| H8 | C3 | H7 | 109.5° | 109.5° |
| H6 | C2 | H5 | 109.5° | 109.4° |
| H6 | C2 | H4 | 109.4° | 109.5° |
| H5 | C2 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C1 | C4 | 120.0° | 120.0° |
| O | C | C1 | H | 118.9° | 120.0° |
| O | C | C1 | C2 | 63.5° | 175.8° |
| O | C | C1 | C3 | 171.9° | 55.8° |
| O | C | C4 | H | 118.7° | 120.0° |
| O | C | C4 | C5 | 58.7° | 55.9° |
| O | C | C4 | N | 64.0° | 64.1° |
| O | C | C1 | H3 | 54.1° | 64.2° |
| O | C | C4 | H1 | 175.8° | 175.9° |
| C | C1 | C2 | C3 | 124.4° | 120.0° |
| C | C1 | C2 | H3 | 117.6° | 120.0° |
| C | C1 | C3 | H3 | 117.8° | 120.0° |
| C1 | C | C4 | H | 121.1° | 120.0° |
| C1 | C | C4 | C5 | 178.9° | 176.0° |
| C1 | C | C4 | N | 56.3° | 55.9° |
| C1 | C | C4 | H1 | 64.0° | 64.0° |
| C | C1 | C3 | H9 | 180.0° | 175.7° |
| C | C1 | C3 | H8 | 60.0° | 55.8° |
| C | C1 | C3 | H7 | 60.0° | 64.3° |
| C | C1 | C2 | H6 | 180.0° | 60.0° |
| C | C1 | C2 | H5 | 60.0° | 180.0° |
| C | C1 | C2 | H4 | 60.0° | 60.0° |
| C1 | C | O | H2 | 180.0° | 60.0° |
| C2 | C1 | C3 | H3 | 118.1° | 120.0° |
| C2 | C1 | C | C4 | 176.5° | 64.2° |
| C2 | C1 | C3 | H9 | 55.8° | 64.3° |
| C2 | C1 | C3 | H8 | 64.2° | 175.8° |
| C2 | C1 | C3 | H7 | 175.8° | 55.7° |
| C1 | C2 | H6 | H5 | 120.0° | 120.0° |
| C1 | C2 | H6 | H4 | 120.0° | 120.0° |
| C1 | C2 | H5 | H4 | 120.0° | 120.0° |
| C2 | C1 | C | H | 55.5° | 55.8° |
| C3 | C1 | C | C4 | 51.9° | 175.9° |
| C1 | C3 | H9 | H8 | 120.0° | 120.0° |
| C1 | C3 | H9 | H7 | 120.0° | 120.0° |
| C1 | C3 | H8 | H7 | 120.0° | 120.1° |
| C3 | C1 | C2 | H6 | 55.6° | 180.0° |
| C3 | C1 | C2 | H5 | 175.6° | 60.0° |
| C3 | C1 | C2 | H4 | 64.4° | 60.0° |
| C3 | C1 | C | H | 69.1° | 64.2° |
| C | C4 | C5 | N | 124.6° | 120.0° |
| C | C4 | C5 | H1 | 117.0° | 120.1° |
| C | C4 | C5 | O1 | 19.6° | 60.0° |
| C | C4 | C5 | O2 | 120.1° | 120.0° |
| C | C4 | N | H1 | 119.6° | 120.0° |
| C | C4 | N | C6 | 150.1° | 154.7° |
| C4 | C | C1 | H3 | 65.9° | 55.9° |
| C | C4 | N | H11 | 29.9° | 25.4° |
| C4 | C | O | H2 | 55.9° | 60.0° |
| C4 | C5 | O1 | O2 | 145.1° | 180.0° |
| C5 | C4 | N | H1 | 117.8° | 120.0° |
| C5 | C4 | N | C6 | 87.4° | 85.3° |
| C5 | C4 | N | H11 | 92.7° | 94.6° |
| C5 | C4 | C | H | 60.0° | 64.1° |
| C4 | C5 | O1 | H10 | 145.1° | 180.0° |
| O1 | C5 | C4 | N | 144.2° | 180.0° |
| O1 | C5 | C4 | H1 | 97.4° | 60.1° |
| O2 | C5 | C4 | N | 4.4° | 0.0° |
| O2 | C5 | C4 | H1 | 122.8° | 119.9° |
| O2 | C5 | O1 | H10 | 0.0° | 0.0° |
| C4 | N | C6 | H11 | 180.0° | 180.0° |
| C4 | N | C6 | C7 | 176.1° | 180.0° |
| C4 | N | C6 | O3 | 5.9° | 0.0° |
| N | C4 | C | H | 177.3° | 175.9° |
| N | C6 | C7 | O3 | 178.0° | 180.0° |
| N | C6 | C7 | H14 | 178.0° | 180.0° |
| N | C6 | C7 | H13 | 58.0° | 60.0° |
| N | C6 | C7 | H12 | 62.0° | 60.0° |
| C6 | N | C4 | H1 | 30.5° | 34.6° |
| C6 | C7 | H14 | H13 | 120.0° | 120.0° |
| C6 | C7 | H14 | H12 | 120.0° | 120.0° |
| C6 | C7 | H13 | H12 | 120.0° | 120.0° |
| C7 | C6 | N | H11 | 3.9° | 0.0° |
| O3 | C6 | C7 | H14 | 0.0° | 0.1° |
| O3 | C6 | C7 | H13 | 120.0° | 120.0° |
| O3 | C6 | C7 | H12 | 120.0° | 120.1° |
| O3 | C6 | N | H11 | 174.1° | 179.9° |
| H14 | C7 | H13 | H12 | 120.0° | 120.0° |
| H3 | C1 | C3 | H9 | 62.2° | 55.7° |
| H3 | C1 | C3 | H8 | 177.8° | 64.2° |
| H3 | C1 | C3 | H7 | 57.8° | 175.7° |
| H3 | C1 | C2 | H6 | 62.5° | 60.0° |
| H3 | C1 | C2 | H5 | 57.6° | 60.0° |
| H3 | C1 | C2 | H4 | 177.6° | 180.0° |
| H3 | C1 | C | H | 173.1° | 175.8° |
| H1 | C4 | N | H11 | 149.5° | 145.4° |
| H1 | C4 | C | H | 57.1° | 55.9° |
| H9 | C3 | H8 | H7 | 120.0° | 120.0° |
| H6 | C2 | H5 | H4 | 120.0° | 120.0° |
| H | C | O | H2 | 61.9° | 180.0° |
