40E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C2 | doub | 1.21Å | 1.21Å | |
| O12 | C1 | doub | 1.21Å | 1.29Å | |
| C2 | C1 | sing | 1.49Å | 1.51Å | |
| C2 | N3 | sing | 1.35Å | 1.28Å | |
| C1 | O11 | sing | 1.35Å | 1.25Å | |
| N3 | C4 | sing | 1.46Å | 1.44Å | |
| C4 | C42 | sing | 1.53Å | 1.55Å | |
| C4 | C41 | sing | 1.53Å | 1.55Å | |
| O11 | H1 | sing | 0.97Å | 0.95Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C41 | H4 | sing | 1.09Å | 1.10Å | |
| C41 | H5 | sing | 1.09Å | 1.10Å | |
| C41 | H6 | sing | 1.09Å | 1.10Å | |
| C42 | H7 | sing | 1.09Å | 1.10Å | |
| C42 | H8 | sing | 1.09Å | 1.10Å | |
| C42 | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C2 | C1 | 119.2° | 120.0° |
| O2 | C2 | N3 | 120.2° | 120.0° |
| O12 | C1 | C2 | 112.7° | 120.0° |
| O12 | C1 | O11 | 123.4° | 120.0° |
| C1 | C2 | N3 | 120.5° | 120.0° |
| C2 | C1 | O11 | 123.8° | 120.0° |
| C2 | N3 | C4 | 132.7° | 120.0° |
| C2 | N3 | H2 | 113.7° | 120.0° |
| C1 | O11 | H1 | 109.5° | 117.0° |
| N3 | C4 | C42 | 106.6° | 109.5° |
| N3 | C4 | C41 | 110.1° | 109.5° |
| C4 | N3 | H2 | 113.7° | 120.0° |
| N3 | C4 | H3 | 110.6° | 109.5° |
| C42 | C4 | C41 | 111.2° | 109.5° |
| C42 | C4 | H3 | 109.1° | 109.4° |
| C4 | C42 | H7 | 109.5° | 109.5° |
| C4 | C42 | H8 | 109.5° | 109.5° |
| C4 | C42 | H9 | 109.4° | 109.5° |
| C41 | C4 | H3 | 109.1° | 109.5° |
| C4 | C41 | H4 | 109.5° | 109.4° |
| C4 | C41 | H5 | 109.4° | 109.4° |
| C4 | C41 | H6 | 109.5° | 109.5° |
| H4 | C41 | H5 | 109.5° | 109.4° |
| H4 | C41 | H6 | 109.4° | 109.5° |
| H5 | C41 | H6 | 109.5° | 109.5° |
| H7 | C42 | H8 | 109.4° | 109.4° |
| H7 | C42 | H9 | 109.5° | 109.4° |
| H8 | C42 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C2 | C1 | O12 | 25.3° | 179.7° |
| O2 | C2 | C1 | N3 | 176.3° | 180.0° |
| O2 | C2 | C1 | O11 | 155.6° | 0.0° |
| O2 | C2 | N3 | C4 | 174.6° | 0.0° |
| O2 | C2 | N3 | H2 | 5.4° | 180.0° |
| O12 | C1 | C2 | O11 | 179.2° | 179.8° |
| O12 | C1 | C2 | N3 | 158.5° | 0.2° |
| O12 | C1 | O11 | H1 | 0.0° | 0.1° |
| C1 | C2 | N3 | C4 | 9.2° | 180.0° |
| C2 | C1 | O11 | H1 | 179.1° | 179.7° |
| C1 | C2 | N3 | H2 | 170.8° | 0.0° |
| N3 | C2 | C1 | O11 | 20.7° | 180.0° |
| C2 | N3 | C4 | H2 | 180.0° | 180.0° |
| C2 | N3 | C4 | C42 | 102.1° | 85.0° |
| C2 | N3 | C4 | C41 | 137.1° | 155.0° |
| C2 | N3 | C4 | H3 | 16.4° | 35.0° |
| N3 | C4 | C42 | C41 | 120.0° | 120.0° |
| N3 | C4 | C42 | H3 | 119.5° | 120.0° |
| N3 | C4 | C41 | H3 | 121.6° | 120.1° |
| N3 | C4 | C41 | H4 | 180.0° | 60.0° |
| N3 | C4 | C41 | H5 | 60.0° | 179.9° |
| N3 | C4 | C41 | H6 | 60.0° | 60.0° |
| N3 | C4 | C42 | H7 | 180.0° | 180.0° |
| N3 | C4 | C42 | H8 | 60.0° | 60.0° |
| N3 | C4 | C42 | H9 | 60.0° | 60.0° |
| C42 | C4 | C41 | H3 | 120.5° | 120.0° |
| C42 | C4 | N3 | H2 | 77.9° | 95.0° |
| C42 | C4 | C41 | H4 | 62.1° | 59.9° |
| C42 | C4 | C41 | H5 | 177.9° | 60.0° |
| C42 | C4 | C41 | H6 | 57.9° | 180.0° |
| C4 | C42 | H7 | H8 | 120.0° | 120.0° |
| C4 | C42 | H7 | H9 | 120.0° | 120.0° |
| C4 | C42 | H8 | H9 | 120.0° | 120.0° |
| C41 | C4 | N3 | H2 | 42.8° | 25.0° |
| C4 | C41 | H4 | H5 | 120.0° | 119.9° |
| C4 | C41 | H4 | H6 | 120.0° | 120.0° |
| C4 | C41 | H5 | H6 | 120.0° | 120.0° |
| C41 | C4 | C42 | H7 | 59.9° | 60.0° |
| C41 | C4 | C42 | H8 | 60.1° | 60.0° |
| C41 | C4 | C42 | H9 | 180.0° | 180.0° |
| H2 | N3 | C4 | H3 | 163.5° | 145.0° |
| H3 | C4 | C41 | H4 | 58.4° | 179.9° |
| H3 | C4 | C41 | H5 | 61.6° | 60.0° |
| H3 | C4 | C41 | H6 | 178.4° | 60.0° |
| H3 | C4 | C42 | H7 | 60.5° | 60.0° |
| H3 | C4 | C42 | H8 | 179.5° | 180.0° |
| H3 | C4 | C42 | H9 | 59.5° | 60.0° |
| H4 | C41 | H5 | H6 | 120.0° | 120.1° |
| H7 | C42 | H8 | H9 | 120.0° | 119.9° |
