CWD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.35Å | 1.34Å | |
| N1 | C6 | sing | 1.37Å | 1.41Å | |
| N1 | C7 | sing | 1.47Å | 1.45Å | |
| C2 | O2 | doub | 1.22Å | 1.19Å | |
| C2 | N3 | sing | 1.35Å | 1.38Å | |
| N3 | C4 | sing | 1.35Å | 1.37Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C4 | O4 | doub | 1.22Å | 1.39Å | |
| C4 | C5 | sing | 1.42Å | 1.39Å | |
| C5 | CL5 | sing | 1.74Å | 1.80Å | |
| C5 | C6 | doub | 1.35Å | 1.35Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C8 | N8 | sing | 1.47Å | 1.45Å | |
| C8 | C9 | sing | 1.51Å | 1.53Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| N8 | HN8 | sing | 1.01Å | 1.00Å | |
| N8 | HN8A | sing | 1.01Å | 1.00Å | |
| C9 | O91 | doub | 1.21Å | 1.19Å | |
| C9 | O92 | sing | 1.34Å | 1.40Å | |
| O92 | H81 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 119.8° | 120.6° |
| C2 | N1 | C7 | 118.8° | 119.7° |
| N1 | C2 | O2 | 119.8° | 119.5° |
| N1 | C2 | N3 | 120.4° | 121.0° |
| C6 | N1 | C7 | 121.4° | 119.7° |
| N1 | C6 | C5 | 120.8° | 119.7° |
| N1 | C6 | H6 | 119.6° | 120.1° |
| N1 | C7 | C8 | 114.5° | 109.4° |
| N1 | C7 | H7 | 107.8° | 109.5° |
| N1 | C7 | H7A | 107.8° | 109.5° |
| O2 | C2 | N3 | 119.8° | 119.5° |
| C2 | N3 | C4 | 120.0° | 120.3° |
| C2 | N3 | HN3 | 120.0° | 119.9° |
| C4 | N3 | HN3 | 120.0° | 119.8° |
| N3 | C4 | O4 | 118.8° | 120.3° |
| N3 | C4 | C5 | 120.2° | 119.4° |
| O4 | C4 | C5 | 121.0° | 120.3° |
| C4 | C5 | CL5 | 122.9° | 120.5° |
| C4 | C5 | C6 | 118.9° | 119.1° |
| CL5 | C5 | C6 | 118.1° | 120.5° |
| C5 | C6 | H6 | 119.6° | 120.2° |
| C8 | C7 | H7 | 107.8° | 109.5° |
| C8 | C7 | H7A | 107.8° | 109.5° |
| C7 | C8 | N8 | 113.9° | 109.5° |
| C7 | C8 | C9 | 115.7° | 109.4° |
| C7 | C8 | H8 | 104.1° | 109.5° |
| H7 | C7 | H7A | 111.1° | 109.5° |
| N8 | C8 | C9 | 116.3° | 109.5° |
| N8 | C8 | H8 | 103.3° | 109.5° |
| C8 | N8 | HN8 | 109.5° | 111.0° |
| C8 | N8 | HN8A | 109.5° | 111.0° |
| C9 | C8 | H8 | 100.8° | 109.4° |
| C8 | C9 | O91 | 119.4° | 120.0° |
| C8 | C9 | O92 | 117.6° | 120.1° |
| HN8 | N8 | HN8A | 109.5° | 111.0° |
| O91 | C9 | O92 | 121.1° | 119.9° |
| C9 | O92 | H81 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C6 | C7 | 177.0° | 179.7° |
| N1 | C2 | O2 | N3 | 178.1° | 180.0° |
| N1 | C2 | N3 | C4 | 0.3° | 0.0° |
| N1 | C2 | N3 | HN3 | 179.7° | 180.0° |
| C2 | N1 | C6 | C5 | 0.3° | 0.0° |
| C2 | N1 | C6 | H6 | 179.7° | 180.0° |
| C2 | N1 | C7 | C8 | 75.0° | 90.0° |
| C2 | N1 | C7 | H7 | 45.0° | 150.0° |
| C2 | N1 | C7 | H7A | 165.0° | 30.0° |
| C6 | N1 | C2 | O2 | 178.5° | 180.0° |
| C6 | N1 | C2 | N3 | 0.4° | 0.0° |
| N1 | C6 | C5 | C4 | 0.1° | 0.0° |
| N1 | C6 | C5 | CL5 | 178.6° | 180.0° |
| N1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C6 | N1 | C7 | C8 | 102.0° | 90.3° |
| C6 | N1 | C7 | H7 | 138.0° | 29.7° |
| C6 | N1 | C7 | H7A | 18.0° | 149.7° |
| C7 | N1 | C2 | O2 | 4.5° | 0.3° |
| C7 | N1 | C2 | N3 | 177.4° | 179.7° |
| C7 | N1 | C6 | C5 | 177.2° | 179.7° |
| C7 | N1 | C6 | H6 | 2.8° | 0.3° |
| N1 | C7 | C8 | H7 | 120.0° | 120.0° |
| N1 | C7 | C8 | H7A | 120.0° | 120.0° |
| N1 | C7 | H7 | H7A | 117.9° | 120.0° |
| N1 | C7 | C8 | N8 | 69.1° | 55.0° |
| N1 | C7 | C8 | C9 | 152.2° | 175.0° |
| N1 | C7 | C8 | H8 | 42.6° | 65.0° |
| O2 | C2 | N3 | C4 | 178.4° | 179.9° |
| O2 | C2 | N3 | HN3 | 1.6° | 0.0° |
| C2 | N3 | C4 | HN3 | 180.0° | 180.0° |
| C2 | N3 | C4 | O4 | 178.6° | 180.0° |
| C2 | N3 | C4 | C5 | 0.2° | 0.1° |
| N3 | C4 | O4 | C5 | 178.8° | 180.0° |
| N3 | C4 | C5 | CL5 | 178.5° | 180.0° |
| N3 | C4 | C5 | C6 | 0.1° | 0.0° |
| HN3 | N3 | C4 | O4 | 1.4° | 0.0° |
| HN3 | N3 | C4 | C5 | 179.8° | 180.0° |
| O4 | C4 | C5 | CL5 | 0.3° | 0.0° |
| O4 | C4 | C5 | C6 | 178.6° | 180.0° |
| C4 | C5 | CL5 | C6 | 178.3° | 180.0° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| CL5 | C5 | C6 | H6 | 1.4° | 0.0° |
| C8 | C7 | H7 | H7A | 117.9° | 120.0° |
| C7 | C8 | N8 | C9 | 138.4° | 120.0° |
| C7 | C8 | N8 | H8 | 112.2° | 120.0° |
| C7 | C8 | C9 | H8 | 111.6° | 120.0° |
| C7 | C8 | N8 | HN8 | 180.0° | 60.0° |
| C7 | C8 | N8 | HN8A | 60.0° | 64.0° |
| C7 | C8 | C9 | O91 | 121.8° | 100.0° |
| C7 | C8 | C9 | O92 | 42.6° | 80.0° |
| H7 | C7 | C8 | N8 | 170.9° | 175.0° |
| H7 | C7 | C8 | C9 | 32.2° | 65.0° |
| H7 | C7 | C8 | H8 | 77.4° | 55.0° |
| H7A | C7 | C8 | N8 | 50.9° | 65.0° |
| H7A | C7 | C8 | C9 | 87.8° | 55.0° |
| H7A | C7 | C8 | H8 | 162.6° | 175.0° |
| N8 | C8 | C9 | H8 | 110.8° | 120.0° |
| C8 | N8 | HN8 | HN8A | 120.0° | 123.9° |
| N8 | C8 | C9 | O91 | 15.9° | 20.0° |
| N8 | C8 | C9 | O92 | 179.8° | 160.0° |
| C9 | C8 | N8 | HN8 | 41.6° | 60.0° |
| C9 | C8 | N8 | HN8A | 78.4° | 176.0° |
| C8 | C9 | O91 | O92 | 163.8° | 180.0° |
| C8 | C9 | O92 | H81 | 164.1° | 180.0° |
| H8 | C8 | N8 | HN8 | 67.8° | 180.0° |
| H8 | C8 | N8 | HN8A | 172.2° | 56.1° |
| H8 | C8 | C9 | O91 | 126.7° | 140.0° |
| H8 | C8 | C9 | O92 | 69.0° | 40.0° |
| O91 | C9 | O92 | H81 | 0.0° | 0.0° |
