1MC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C4 | doub | 1.33Å | 1.35Å | |
| N3 | C2 | sing | 1.33Å | 1.34Å | |
| C4 | N4 | sing | 1.38Å | 1.33Å | |
| C4 | C5 | sing | 1.41Å | 1.41Å | |
| N1 | CN1 | sing | 1.46Å | 1.46Å | |
| N1 | C2 | sing | 1.35Å | 1.34Å | |
| N1 | C6 | sing | 1.36Å | 1.34Å | |
| CN1 | H11 | sing | 1.09Å | 1.12Å | |
| CN1 | H12 | sing | 1.09Å | 1.11Å | |
| CN1 | H13 | sing | 1.09Å | 1.12Å | |
| C2 | O2 | doub | 1.22Å | 1.39Å | |
| 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) |
| C4 | N3 | C2 | 121.4° | 120.7° |
| N3 | C4 | N4 | 120.8° | 120.2° |
| N3 | C4 | C5 | 115.7° | 119.6° |
| N3 | C2 | N1 | 129.1° | 121.1° |
| N3 | C2 | O2 | 116.2° | 119.5° |
| N4 | C4 | C5 | 123.5° | 120.2° |
| C4 | N4 | HN41 | 120.8° | 120.0° |
| C4 | N4 | HN42 | 108.2° | 120.0° |
| C4 | C5 | C6 | 117.1° | 119.0° |
| C4 | C5 | H5 | 120.5° | 120.5° |
| CN1 | N1 | C2 | 126.4° | 119.9° |
| CN1 | N1 | C6 | 124.2° | 119.8° |
| N1 | CN1 | H11 | 126.3° | 109.4° |
| N1 | CN1 | H12 | 106.3° | 109.5° |
| N1 | CN1 | H13 | 106.3° | 109.5° |
| C2 | N1 | C6 | 109.4° | 120.3° |
| N1 | C2 | O2 | 114.8° | 119.4° |
| N1 | C6 | C5 | 127.4° | 119.3° |
| N1 | C6 | H6 | 112.4° | 120.3° |
| H11 | CN1 | H12 | 106.3° | 109.5° |
| H11 | CN1 | H13 | 106.2° | 109.5° |
| H12 | CN1 | H13 | 103.3° | 109.5° |
| 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) |
| N3 | C4 | N4 | C5 | 179.1° | 179.9° |
| C4 | N3 | C2 | N1 | 0.9° | 0.5° |
| C4 | N3 | C2 | O2 | 179.1° | 179.9° |
| N3 | C4 | N4 | HN41 | 180.0° | 0.0° |
| N3 | C4 | N4 | HN42 | 54.8° | 179.9° |
| N3 | C4 | C5 | C6 | 0.4° | 0.0° |
| N3 | C4 | C5 | H5 | 179.7° | 180.0° |
| C2 | N3 | C4 | N4 | 178.3° | 179.8° |
| C2 | N3 | C4 | C5 | 0.9° | 0.3° |
| N3 | C2 | N1 | CN1 | 179.8° | 179.8° |
| N3 | C2 | N1 | O2 | 179.9° | 179.6° |
| N3 | C2 | N1 | C6 | 0.2° | 0.4° |
| C4 | N4 | HN41 | HN42 | 125.3° | 179.9° |
| N4 | C4 | C5 | C6 | 178.8° | 180.0° |
| N4 | C4 | C5 | H5 | 1.2° | 0.0° |
| C4 | C5 | C6 | N1 | 0.3° | 0.0° |
| C5 | C4 | N4 | HN41 | 0.8° | 180.0° |
| C5 | C4 | N4 | HN42 | 126.1° | 0.0° |
| C4 | C5 | C6 | H5 | 179.9° | 180.0° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| CN1 | N1 | C2 | C6 | 179.6° | 179.8° |
| N1 | CN1 | H11 | H12 | 125.3° | 120.0° |
| N1 | CN1 | H11 | H13 | 125.2° | 120.0° |
| N1 | CN1 | H12 | H13 | 111.6° | 120.0° |
| CN1 | N1 | C2 | O2 | 0.1° | 0.2° |
| CN1 | N1 | C6 | C5 | 179.3° | 180.0° |
| CN1 | N1 | C6 | H6 | 0.7° | 0.0° |
| C2 | N1 | CN1 | H11 | 180.0° | 0.3° |
| C2 | N1 | CN1 | H12 | 54.7° | 119.8° |
| C2 | N1 | CN1 | H13 | 54.8° | 120.2° |
| C2 | N1 | C6 | C5 | 0.4° | 0.1° |
| C2 | N1 | C6 | H6 | 179.6° | 179.8° |
| C6 | N1 | CN1 | H11 | 0.4° | 179.9° |
| C6 | N1 | CN1 | H12 | 125.7° | 60.0° |
| C6 | N1 | CN1 | H13 | 124.8° | 60.0° |
| C6 | N1 | C2 | O2 | 179.8° | 180.0° |
| N1 | C6 | C5 | H6 | 180.0° | 179.9° |
| N1 | C6 | C5 | H5 | 179.7° | 180.0° |
| H11 | CN1 | H12 | H13 | 111.6° | 120.0° |
| H5 | C5 | C6 | H6 | 0.3° | 0.0° |
