NWD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.34Å | 1.40Å | |
| N1 | C6 | sing | 1.37Å | 1.45Å | |
| N1 | C7 | sing | 1.47Å | 1.49Å | |
| O1 | N2 | doub | 1.22Å | 1.40Å | |
| C2 | O2 | doub | 1.22Å | 1.40Å | |
| C2 | N3 | sing | 1.35Å | 1.43Å | |
| N2 | O3 | sing | 1.22Å | 1.39Å | |
| N2 | C5 | sing | 1.48Å | 1.45Å | |
| N3 | C4 | sing | 1.35Å | 1.37Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C4 | O4 | doub | 1.22Å | 1.43Å | |
| C4 | C5 | sing | 1.42Å | 1.47Å | |
| C5 | C6 | doub | 1.35Å | 1.37Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | sing | 1.53Å | 1.58Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C8 | N8 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | sing | 1.51Å | 1.54Å | |
| 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 | 1.43Å | |
| O92 | H81 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 120.9° | 120.6° |
| C2 | N1 | C7 | 120.7° | 119.7° |
| N1 | C2 | O2 | 120.5° | 119.6° |
| N1 | C2 | N3 | 120.0° | 121.0° |
| C6 | N1 | C7 | 118.3° | 119.7° |
| N1 | C6 | C5 | 118.8° | 119.7° |
| N1 | C6 | H6 | 120.6° | 120.2° |
| N1 | C7 | C8 | 111.0° | 109.5° |
| N1 | C7 | H7 | 109.0° | 109.5° |
| N1 | C7 | H7A | 108.9° | 109.5° |
| O1 | N2 | O3 | 118.6° | 120.0° |
| O1 | N2 | C5 | 122.7° | 120.0° |
| O2 | C2 | N3 | 119.5° | 119.5° |
| C2 | N3 | C4 | 119.5° | 120.2° |
| C2 | N3 | HN3 | 120.3° | 119.9° |
| O3 | N2 | C5 | 117.9° | 120.0° |
| N2 | C5 | C4 | 121.0° | 120.5° |
| N2 | C5 | C6 | 119.0° | 120.5° |
| C4 | N3 | HN3 | 120.2° | 119.9° |
| N3 | C4 | O4 | 119.2° | 120.3° |
| N3 | C4 | C5 | 120.8° | 119.4° |
| O4 | C4 | C5 | 119.9° | 120.2° |
| C4 | C5 | C6 | 120.0° | 119.0° |
| C5 | C6 | H6 | 120.6° | 120.1° |
| C8 | C7 | H7 | 108.9° | 109.5° |
| C8 | C7 | H7A | 109.0° | 109.5° |
| C7 | C8 | N8 | 114.0° | 109.4° |
| C7 | C8 | C9 | 111.2° | 109.5° |
| C7 | C8 | H8 | 106.9° | 109.5° |
| H7 | C7 | H7A | 110.0° | 109.5° |
| N8 | C8 | C9 | 114.3° | 109.5° |
| N8 | C8 | H8 | 103.2° | 109.5° |
| C8 | N8 | HN8 | 109.5° | 111.0° |
| C8 | N8 | HN8A | 109.5° | 111.0° |
| C9 | C8 | H8 | 106.5° | 109.5° |
| C8 | C9 | O91 | 117.0° | 120.0° |
| C8 | C9 | O92 | 114.3° | 120.0° |
| HN8 | N8 | HN8A | 109.5° | 111.0° |
| O91 | C9 | O92 | 119.4° | 120.0° |
| 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 | 175.9° | 179.8° |
| N1 | C2 | O2 | N3 | 179.0° | 180.0° |
| N1 | C2 | N3 | C4 | 1.0° | 0.0° |
| N1 | C2 | N3 | HN3 | 179.0° | 180.0° |
| C2 | N1 | C6 | C5 | 1.9° | 0.0° |
| C2 | N1 | C6 | H6 | 178.1° | 180.0° |
| C2 | N1 | C7 | C8 | 83.7° | 90.0° |
| C2 | N1 | C7 | H7 | 36.3° | 150.0° |
| C2 | N1 | C7 | H7A | 156.3° | 30.0° |
| C6 | N1 | C2 | O2 | 177.5° | 180.0° |
| C6 | N1 | C2 | N3 | 1.5° | 0.0° |
| N1 | C6 | C5 | N2 | 178.8° | 180.0° |
| N1 | C6 | C5 | C4 | 1.7° | 0.0° |
| N1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C6 | N1 | C7 | C8 | 92.3° | 90.2° |
| C6 | N1 | C7 | H7 | 147.8° | 29.8° |
| C6 | N1 | C7 | H7A | 27.7° | 149.7° |
| C7 | N1 | C2 | O2 | 1.6° | 0.3° |
| C7 | N1 | C2 | N3 | 177.4° | 179.7° |
| C7 | N1 | C6 | C5 | 177.8° | 179.7° |
| C7 | N1 | C6 | H6 | 2.2° | 0.2° |
| N1 | C7 | C8 | H7 | 120.0° | 120.0° |
| N1 | C7 | C8 | H7A | 120.0° | 120.0° |
| N1 | C7 | H7 | H7A | 119.4° | 120.0° |
| N1 | C7 | C8 | N8 | 71.0° | 55.0° |
| N1 | C7 | C8 | C9 | 158.1° | 175.0° |
| N1 | C7 | C8 | H8 | 42.3° | 65.0° |
| O1 | N2 | O3 | C5 | 170.0° | 180.0° |
| O1 | N2 | C5 | C4 | 145.5° | 180.0° |
| O1 | N2 | C5 | C6 | 37.4° | 0.0° |
| O2 | C2 | N3 | C4 | 178.0° | 180.0° |
| O2 | C2 | N3 | HN3 | 2.0° | 0.0° |
| C2 | N3 | C4 | HN3 | 180.0° | 180.0° |
| C2 | N3 | C4 | O4 | 177.7° | 180.0° |
| C2 | N3 | C4 | C5 | 0.8° | 0.0° |
| O3 | N2 | C5 | C4 | 45.0° | 0.0° |
| O3 | N2 | C5 | C6 | 132.1° | 180.0° |
| N2 | C5 | C4 | N3 | 178.3° | 180.0° |
| N2 | C5 | C4 | O4 | 0.2° | 0.0° |
| N2 | C5 | C4 | C6 | 177.1° | 180.0° |
| N2 | C5 | C6 | H6 | 1.1° | 0.0° |
| N3 | C4 | O4 | C5 | 178.5° | 180.0° |
| N3 | C4 | C5 | C6 | 1.2° | 0.0° |
| HN3 | N3 | C4 | O4 | 2.3° | 0.0° |
| HN3 | N3 | C4 | C5 | 179.2° | 180.0° |
| O4 | C4 | C5 | C6 | 177.3° | 180.0° |
| C4 | C5 | C6 | H6 | 178.3° | 180.0° |
| C8 | C7 | H7 | H7A | 119.4° | 120.0° |
| C7 | C8 | N8 | C9 | 129.4° | 120.0° |
| C7 | C8 | N8 | H8 | 115.5° | 120.0° |
| C7 | C8 | C9 | H8 | 116.1° | 120.0° |
| C7 | C8 | N8 | HN8 | 180.0° | 60.0° |
| C7 | C8 | N8 | HN8A | 60.0° | 63.9° |
| C7 | C8 | C9 | O91 | 104.0° | 100.0° |
| C7 | C8 | C9 | O92 | 42.7° | 80.0° |
| H7 | C7 | C8 | N8 | 169.0° | 175.0° |
| H7 | C7 | C8 | C9 | 38.2° | 65.0° |
| H7 | C7 | C8 | H8 | 77.7° | 55.0° |
| H7A | C7 | C8 | N8 | 49.0° | 65.0° |
| H7A | C7 | C8 | C9 | 81.9° | 55.0° |
| H7A | C7 | C8 | H8 | 162.3° | 175.0° |
| N8 | C8 | C9 | H8 | 113.2° | 120.0° |
| C8 | N8 | HN8 | HN8A | 120.0° | 123.9° |
| N8 | C8 | C9 | O91 | 26.7° | 20.0° |
| N8 | C8 | C9 | O92 | 173.4° | 160.0° |
| C9 | C8 | N8 | HN8 | 50.6° | 60.0° |
| C9 | C8 | N8 | HN8A | 69.4° | 176.1° |
| C8 | C9 | O91 | O92 | 145.0° | 180.0° |
| C8 | C9 | O92 | H81 | 145.9° | 180.0° |
| H8 | C8 | N8 | HN8 | 64.5° | 180.0° |
| H8 | C8 | N8 | HN8A | 175.4° | 56.1° |
| H8 | C8 | C9 | O91 | 139.9° | 140.0° |
| H8 | C8 | C9 | O92 | 73.4° | 40.0° |
| O91 | C9 | O92 | H81 | 0.0° | 0.0° |
