ISU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | HC11 | sing | 1.09Å | 1.11Å | |
| C1 | HC12 | sing | 1.09Å | 1.12Å | |
| C1 | HC13 | sing | 1.09Å | 1.12Å | |
| C2 | SE | sing | 1.96Å | 1.86Å | |
| C2 | HC21 | sing | 1.09Å | 1.11Å | |
| C2 | HC22 | sing | 1.09Å | 1.11Å | |
| SE | C3 | sing | 1.96Å | 1.84Å | |
| C3 | N1 | sing | 1.37Å | 1.32Å | |
| C3 | N2 | doub | 1.29Å | 1.32Å | |
| N1 | HN11 | sing | 0.97Å | 1.02Å | |
| N1 | HN12 | sing | 0.97Å | 1.02Å | |
| N2 | HN2 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | HC11 | 113.7° | 109.5° |
| C2 | C1 | HC12 | 110.6° | 109.5° |
| C2 | C1 | HC13 | 110.7° | 109.5° |
| C1 | C2 | SE | 113.7° | 109.5° |
| C1 | C2 | HC21 | 110.7° | 109.4° |
| C1 | C2 | HC22 | 110.6° | 109.4° |
| HC11 | C1 | HC12 | 110.7° | 109.4° |
| HC11 | C1 | HC13 | 110.7° | 109.4° |
| HC12 | C1 | HC13 | 99.6° | 109.6° |
| SE | C2 | HC21 | 110.6° | 109.5° |
| SE | C2 | HC22 | 110.7° | 109.5° |
| C2 | SE | C3 | 108.7° | 95.0° |
| HC21 | C2 | HC22 | 99.7° | 109.5° |
| SE | C3 | N1 | 119.8° | 120.1° |
| SE | C3 | N2 | 120.1° | 120.0° |
| N1 | C3 | N2 | 120.1° | 119.9° |
| C3 | N1 | HN11 | 119.8° | 120.1° |
| C3 | N1 | HN12 | 108.5° | 119.9° |
| C3 | N2 | HN2 | 118.3° | 120.0° |
| HN11 | N1 | HN12 | 108.6° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | HC11 | HC12 | 125.3° | 120.0° |
| C2 | C1 | HC11 | HC13 | 125.3° | 120.0° |
| C2 | C1 | HC12 | HC13 | 116.5° | 120.1° |
| C1 | C2 | SE | HC21 | 125.2° | 120.0° |
| C1 | C2 | SE | HC22 | 125.2° | 120.0° |
| C1 | C2 | HC21 | HC22 | 116.5° | 119.9° |
| C1 | C2 | SE | C3 | 81.9° | 180.0° |
| HC11 | C1 | HC12 | HC13 | 116.5° | 120.0° |
| HC11 | C1 | C2 | SE | 180.0° | 180.0° |
| HC11 | C1 | C2 | HC21 | 54.8° | 60.0° |
| HC11 | C1 | C2 | HC22 | 54.8° | 60.0° |
| HC12 | C1 | C2 | SE | 54.7° | 60.1° |
| HC12 | C1 | C2 | HC21 | 70.5° | 60.0° |
| HC12 | C1 | C2 | HC22 | 179.9° | 179.9° |
| HC13 | C1 | C2 | SE | 54.7° | 60.1° |
| HC13 | C1 | C2 | HC21 | 179.9° | 179.9° |
| HC13 | C1 | C2 | HC22 | 70.6° | 60.0° |
| SE | C2 | HC21 | HC22 | 116.5° | 120.1° |
| C2 | SE | C3 | N1 | 13.2° | 180.0° |
| C2 | SE | C3 | N2 | 164.9° | 0.0° |
| HC21 | C2 | SE | C3 | 43.3° | 60.0° |
| HC22 | C2 | SE | C3 | 152.8° | 60.0° |
| SE | C3 | N1 | N2 | 178.2° | 180.0° |
| SE | C3 | N1 | HN11 | 180.0° | 180.0° |
| SE | C3 | N1 | HN12 | 54.7° | 0.0° |
| SE | C3 | N2 | HN2 | 2.6° | 180.0° |
| C3 | N1 | HN11 | HN12 | 125.3° | 180.0° |
| N1 | C3 | N2 | HN2 | 179.2° | 0.0° |
| N2 | C3 | N1 | HN11 | 1.8° | 0.0° |
| N2 | C3 | N1 | HN12 | 123.5° | 180.0° |
