3MC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | CN3 | sing | 1.46Å | 1.46Å | |
| N3 | C2 | sing | 1.33Å | 1.34Å | |
| N3 | C4 | doub | 1.33Å | 1.35Å | |
| CN3 | H31 | sing | 1.09Å | 1.11Å | |
| CN3 | H32 | sing | 1.09Å | 1.11Å | |
| CN3 | H33 | sing | 1.09Å | 1.12Å | |
| N1 | C2 | sing | 1.35Å | 1.34Å | |
| N1 | C6 | sing | 1.36Å | 1.34Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C2 | O2 | doub | 1.22Å | 1.39Å | |
| C4 | N4 | sing | 1.37Å | 1.33Å | |
| C4 | C5 | sing | 1.41Å | 1.41Å | |
| N4 | HN41 | sing | 0.97Å | 1.02Å | |
| N4 | HN42 | sing | 0.97Å | 1.02Å | |
| C5 | C6 | doub | 1.35Å | 1.43Å | |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CN3 | N3 | C2 | 124.2° | 119.6° |
| CN3 | N3 | C4 | 114.4° | 119.7° |
| N3 | CN3 | H31 | 124.2° | 109.5° |
| N3 | CN3 | H32 | 107.0° | 109.5° |
| N3 | CN3 | H33 | 107.0° | 109.5° |
| C2 | N3 | C4 | 121.4° | 120.7° |
| N3 | C2 | N1 | 129.1° | 121.1° |
| N3 | C2 | O2 | 116.1° | 119.4° |
| N3 | C4 | N4 | 120.8° | 120.2° |
| N3 | C4 | C5 | 115.6° | 119.6° |
| H31 | CN3 | H32 | 107.0° | 109.5° |
| H31 | CN3 | H33 | 107.0° | 109.4° |
| H32 | CN3 | H33 | 102.7° | 109.5° |
| C2 | N1 | C6 | 109.4° | 120.3° |
| C2 | N1 | HN1 | 125.4° | 119.8° |
| N1 | C2 | O2 | 114.8° | 119.5° |
| C6 | N1 | HN1 | 125.2° | 119.9° |
| N1 | C6 | C5 | 127.3° | 119.3° |
| N1 | C6 | H6 | 112.4° | 120.3° |
| N4 | C4 | C5 | 123.6° | 120.2° |
| C4 | N4 | HN41 | 120.8° | 120.1° |
| C4 | N4 | HN42 | 108.1° | 120.0° |
| C4 | C5 | C6 | 117.1° | 119.0° |
| C4 | C5 | H5 | 120.5° | 120.5° |
| HN41 | N4 | HN42 | 108.2° | 120.0° |
| C6 | C5 | H5 | 122.4° | 120.5° |
| C5 | C6 | H6 | 120.2° | 120.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CN3 | N3 | C2 | C4 | 179.2° | 179.8° |
| N3 | CN3 | H31 | H32 | 125.3° | 120.0° |
| N3 | CN3 | H31 | H33 | 125.2° | 120.0° |
| N3 | CN3 | H32 | H33 | 112.5° | 120.0° |
| CN3 | N3 | C2 | N1 | 179.9° | 179.7° |
| CN3 | N3 | C2 | O2 | 0.1° | 0.2° |
| CN3 | N3 | C4 | N4 | 1.0° | 0.0° |
| CN3 | N3 | C4 | C5 | 179.8° | 180.0° |
| C2 | N3 | CN3 | H31 | 180.0° | 149.8° |
| C2 | N3 | CN3 | H32 | 54.7° | 90.2° |
| C2 | N3 | CN3 | H33 | 54.8° | 29.8° |
| N3 | C2 | N1 | O2 | 179.9° | 179.5° |
| N3 | C2 | N1 | C6 | 0.2° | 0.5° |
| N3 | C2 | N1 | HN1 | 179.8° | 179.7° |
| C2 | N3 | C4 | N4 | 178.3° | 179.8° |
| C2 | N3 | C4 | C5 | 0.9° | 0.3° |
| C4 | N3 | CN3 | H31 | 0.8° | 30.0° |
| C4 | N3 | CN3 | H32 | 124.5° | 90.0° |
| C4 | N3 | CN3 | H33 | 126.0° | 150.0° |
| C4 | N3 | C2 | N1 | 0.9° | 0.5° |
| C4 | N3 | C2 | O2 | 179.0° | 180.0° |
| N3 | C4 | N4 | C5 | 179.2° | 180.0° |
| N3 | C4 | N4 | HN41 | 180.0° | 0.0° |
| N3 | C4 | N4 | HN42 | 54.8° | 180.0° |
| N3 | C4 | C5 | C6 | 0.4° | 0.0° |
| N3 | C4 | C5 | H5 | 179.5° | 180.0° |
| H31 | CN3 | H32 | H33 | 112.4° | 119.9° |
| C2 | N1 | C6 | HN1 | 180.0° | 179.8° |
| C2 | N1 | C6 | C5 | 0.3° | 0.2° |
| C2 | N1 | C6 | H6 | 179.6° | 179.8° |
| C6 | N1 | C2 | O2 | 179.7° | 180.0° |
| N1 | C6 | C5 | C4 | 0.2° | 0.0° |
| N1 | C6 | C5 | H6 | 180.0° | 180.0° |
| N1 | C6 | C5 | H5 | 179.8° | 180.0° |
| HN1 | N1 | C2 | O2 | 0.3° | 0.2° |
| HN1 | N1 | C6 | C5 | 179.7° | 180.0° |
| HN1 | N1 | C6 | H6 | 0.3° | 0.0° |
| C4 | N4 | HN41 | HN42 | 125.2° | 180.0° |
| N4 | C4 | C5 | C6 | 178.8° | 180.0° |
| N4 | C4 | C5 | H5 | 1.3° | 0.0° |
| C5 | C4 | N4 | HN41 | 0.8° | 180.0° |
| C5 | C4 | N4 | HN42 | 126.0° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| H5 | C5 | C6 | H6 | 0.2° | 0.0° |
