CMS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.35Å | 1.38Å | |
| C1 | N3 | sing | 1.35Å | 1.36Å | |
| C1 | O3 | doub | 1.21Å | 1.25Å | |
| C2 | N3 | sing | 1.46Å | 1.50Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å | |
| C2 | H23 | sing | 1.09Å | 1.12Å | |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C3 | N3 | sing | 1.46Å | 1.47Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| C4 | O1 | doub | 1.21Å | 1.28Å | |
| C4 | O2 | sing | 1.34Å | 1.31Å | |
| N1 | HN11 | sing | 0.97Å | 1.02Å | |
| N1 | HN12 | sing | 0.97Å | 1.02Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | N3 | 117.8° | 119.9° |
| N1 | C1 | O3 | 119.6° | 120.0° |
| C1 | N1 | HN11 | 117.8° | 120.0° |
| C1 | N1 | HN12 | 109.2° | 120.0° |
| N3 | C1 | O3 | 122.6° | 120.1° |
| C1 | N3 | C2 | 121.1° | 120.0° |
| C1 | N3 | C3 | 107.5° | 120.0° |
| N3 | C2 | H21 | 121.1° | 109.5° |
| N3 | C2 | H22 | 108.1° | 109.5° |
| N3 | C2 | H23 | 108.1° | 109.5° |
| C2 | N3 | C3 | 104.8° | 120.0° |
| H21 | C2 | H22 | 108.0° | 109.5° |
| H21 | C2 | H23 | 108.0° | 109.4° |
| H22 | C2 | H23 | 101.9° | 109.4° |
| C4 | C3 | N3 | 114.2° | 109.4° |
| C4 | C3 | H31 | 110.5° | 109.5° |
| C4 | C3 | H32 | 110.4° | 109.4° |
| C3 | C4 | O1 | 116.2° | 120.0° |
| C3 | C4 | O2 | 116.7° | 120.1° |
| N3 | C3 | H31 | 110.5° | 109.5° |
| N3 | C3 | H32 | 110.5° | 109.5° |
| H31 | C3 | H32 | 99.9° | 109.5° |
| O1 | C4 | O2 | 126.8° | 119.9° |
| C4 | O2 | HO2 | 116.7° | 120.1° |
| HN11 | N1 | HN12 | 109.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | N3 | O3 | 179.0° | 180.0° |
| N1 | C1 | N3 | C2 | 40.3° | 174.5° |
| N1 | C1 | N3 | C3 | 79.9° | 5.6° |
| C1 | N1 | HN11 | HN12 | 125.2° | 180.0° |
| C1 | N3 | C2 | C3 | 121.5° | 179.9° |
| C1 | N3 | C2 | H21 | 180.0° | 5.0° |
| C1 | N3 | C2 | H22 | 54.8° | 115.0° |
| C1 | N3 | C2 | H23 | 54.8° | 125.0° |
| C1 | N3 | C3 | C4 | 140.4° | 90.1° |
| C1 | N3 | C3 | H31 | 15.2° | 30.0° |
| C1 | N3 | C3 | H32 | 94.4° | 150.0° |
| N3 | C1 | N1 | HN11 | 180.0° | 174.8° |
| N3 | C1 | N1 | HN12 | 54.7° | 5.2° |
| O3 | C1 | N3 | C2 | 140.7° | 5.5° |
| O3 | C1 | N3 | C3 | 99.2° | 174.4° |
| O3 | C1 | N1 | HN11 | 1.0° | 5.2° |
| O3 | C1 | N1 | HN12 | 126.2° | 174.8° |
| N3 | C2 | H21 | H22 | 125.2° | 120.0° |
| N3 | C2 | H21 | H23 | 125.3° | 120.0° |
| N3 | C2 | H22 | H23 | 113.7° | 120.1° |
| C2 | N3 | C3 | C4 | 89.6° | 90.0° |
| C2 | N3 | C3 | H31 | 145.2° | 149.9° |
| C2 | N3 | C3 | H32 | 35.6° | 29.9° |
| H21 | C2 | H22 | H23 | 113.6° | 119.9° |
| H21 | C2 | N3 | C3 | 58.6° | 174.9° |
| H22 | C2 | N3 | C3 | 176.2° | 65.1° |
| H23 | C2 | N3 | C3 | 66.7° | 54.9° |
| C4 | C3 | N3 | H31 | 125.2° | 120.0° |
| C4 | C3 | N3 | H32 | 125.2° | 119.9° |
| C4 | C3 | H31 | H32 | 116.3° | 119.9° |
| C3 | C4 | O1 | O2 | 174.1° | 180.0° |
| C3 | C4 | O2 | HO2 | 180.0° | 180.0° |
| N3 | C3 | H31 | H32 | 116.4° | 120.1° |
| N3 | C3 | C4 | O1 | 178.7° | 0.1° |
| N3 | C3 | C4 | O2 | 3.9° | 180.0° |
| H31 | C3 | C4 | O1 | 56.1° | 120.0° |
| H31 | C3 | C4 | O2 | 129.2° | 60.0° |
| H32 | C3 | C4 | O1 | 53.4° | 120.1° |
| H32 | C3 | C4 | O2 | 121.3° | 60.0° |
| O1 | C4 | O2 | HO2 | 5.9° | 0.0° |
