Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.35Å | Aromatic |
| N1 | C8A | sing | 1.33Å | 1.37Å | Aromatic |
| C2 | N2 | sing | 1.37Å | 1.36Å | |
| C2 | N3 | sing | 1.36Å | 1.38Å | Aromatic |
| N2 | HN21 | sing | 0.97Å | 1.02Å | |
| N2 | HN22 | sing | 0.97Å | 1.02Å | |
| N3 | C4 | sing | 1.35Å | 1.36Å | Aromatic |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| C4 | O4 | doub | 1.22Å | 1.26Å | |
| C4 | C4A | sing | 1.41Å | 1.43Å | Aromatic |
| C4A | C8A | doub | 1.40Å | 1.44Å | Aromatic |
| C4A | N5 | sing | 1.36Å | 1.39Å | |
| C8A | N8 | sing | 1.38Å | 1.37Å | |
| N5 | C6 | doub | 1.29Å | 1.44Å | |
| N8 | C7 | sing | 1.47Å | 1.40Å | |
| N8 | HN8 | sing | 0.97Å | 1.02Å | |
| C6 | C7 | sing | 1.51Å | 1.49Å | |
| C6 | C8 | sing | 1.51Å | 1.54Å | |
| C7 | HC71 | sing | 1.09Å | 1.12Å | |
| C7 | HC72 | sing | 1.09Å | 1.11Å | |
| C8 | O9 | sing | 1.43Å | 1.46Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | HC8 | sing | 1.09Å | 1.12Å | |
| O9 | HO9 | sing | 0.97Å | 0.95Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C9 | O10 | sing | 1.43Å | 1.46Å | |
| C9 | HC9 | sing | 1.09Å | 1.12Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C10 | H103 | sing | 1.09Å | 1.12Å | |
| O10 | H10O | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C8A | 118.9° | 120.9° |
| N1 | C2 | N2 | 121.9° | 119.1° |
| N1 | C2 | N3 | 120.8° | 121.8° |
| N1 | C8A | C4A | 122.9° | 120.1° |
| N1 | C8A | N8 | 119.5° | 121.7° |
| N2 | C2 | N3 | 117.3° | 119.1° |
| C2 | N2 | HN21 | 121.8° | 120.0° |
| C2 | N2 | HN22 | 107.7° | 120.1° |
| C2 | N3 | C4 | 122.5° | 120.5° |
| C2 | N3 | HN3 | 119.6° | 119.7° |
| HN21 | N2 | HN22 | 107.8° | 119.9° |
| C4 | N3 | HN3 | 117.9° | 119.8° |
| N3 | C4 | O4 | 122.1° | 120.9° |
| N3 | C4 | C4A | 119.5° | 118.3° |
| O4 | C4 | C4A | 118.2° | 120.8° |
| C4 | C4A | C8A | 115.2° | 118.4° |
| C4 | C4A | N5 | 122.1° | 121.4° |
| C8A | C4A | N5 | 122.4° | 120.1° |
| C4A | C8A | N8 | 117.6° | 118.2° |
| C4A | N5 | C6 | 118.1° | 121.8° |
| C8A | N8 | C7 | 119.8° | 117.2° |
| C8A | N8 | HN8 | 108.5° | 121.4° |
| N5 | C6 | C7 | 115.9° | 121.4° |
| N5 | C6 | C8 | 116.1° | 119.3° |
| C7 | N8 | HN8 | 108.5° | 121.4° |
| N8 | C7 | C6 | 116.5° | 109.0° |
| N8 | C7 | HC71 | 109.7° | 109.5° |
| N8 | C7 | HC72 | 109.7° | 109.6° |
| C7 | C6 | C8 | 127.8° | 119.3° |
| C6 | C7 | HC71 | 109.7° | 109.9° |
| C6 | C7 | HC72 | 109.6° | 109.3° |
| C6 | C8 | O9 | 108.1° | 109.5° |
| C6 | C8 | C9 | 114.9° | 109.4° |
| C6 | C8 | HC8 | 106.0° | 109.5° |
| HC71 | C7 | HC72 | 100.5° | 109.5° |
| O9 | C8 | C9 | 106.7° | 109.5° |
| O9 | C8 | HC8 | 114.2° | 109.4° |
| C8 | O9 | HO9 | 108.0° | 106.8° |
| C9 | C8 | HC8 | 107.3° | 109.5° |
| C8 | C9 | C10 | 110.3° | 109.5° |
| C8 | C9 | O10 | 108.4° | 109.5° |
| C8 | C9 | HC9 | 109.5° | 109.5° |
| C10 | C9 | O10 | 109.1° | 109.4° |
| C10 | C9 | HC9 | 108.8° | 109.5° |
| C9 | C10 | H101 | 110.3° | 109.5° |
| C9 | C10 | H102 | 111.9° | 109.5° |
| C9 | C10 | H103 | 111.9° | 109.4° |
| O10 | C9 | HC9 | 110.7° | 109.4° |
| C9 | O10 | H10O | 108.4° | 106.8° |
| H101 | C10 | H102 | 112.0° | 109.5° |
| H101 | C10 | H103 | 111.9° | 109.5° |
| H102 | C10 | H103 | 98.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N2 | N3 | 177.9° | 179.9° |
| N1 | C2 | N2 | HN21 | 180.0° | 0.0° |
| N1 | C2 | N2 | HN22 | 54.8° | 179.9° |
| N1 | C2 | N3 | C4 | 2.5° | 0.4° |
| N1 | C2 | N3 | HN3 | 177.6° | 179.8° |
| C2 | N1 | C8A | C4A | 0.8° | 0.4° |
| C2 | N1 | C8A | N8 | 178.8° | 179.4° |
| C8A | N1 | C2 | N2 | 176.4° | 180.0° |
| C8A | N1 | C2 | N3 | 1.4° | 0.1° |
| N1 | C8A | C4A | C4 | 2.0° | 0.6° |
| N1 | C8A | C4A | N8 | 179.6° | 179.8° |
| N1 | C8A | C4A | N5 | 172.6° | 179.2° |
| N1 | C8A | N8 | C7 | 162.1° | 151.2° |
| N1 | C8A | N8 | HN8 | 36.8° | 28.6° |
| C2 | N2 | HN21 | HN22 | 125.2° | 180.0° |
| N2 | C2 | N3 | C4 | 175.5° | 179.7° |
| N2 | C2 | N3 | HN3 | 4.5° | 0.1° |
| N3 | C2 | N2 | HN21 | 2.0° | 179.9° |
| N3 | C2 | N2 | HN22 | 123.2° | 0.0° |
| C2 | N3 | C4 | HN3 | 179.9° | 179.8° |
| C2 | N3 | C4 | O4 | 175.5° | 179.9° |
| C2 | N3 | C4 | C4A | 1.2° | 0.2° |
| N3 | C4 | O4 | C4A | 176.7° | 179.9° |
| N3 | C4 | C4A | C8A | 1.0° | 0.3° |
| N3 | C4 | C4A | N5 | 173.7° | 179.5° |
| HN3 | N3 | C4 | O4 | 4.5° | 0.1° |
| HN3 | N3 | C4 | C4A | 178.9° | 180.0° |
| O4 | C4 | C4A | C8A | 177.8° | 179.6° |
| O4 | C4 | C4A | N5 | 3.1° | 0.6° |
| C4 | C4A | C8A | N5 | 174.6° | 179.8° |
| C4 | C4A | C8A | N8 | 177.6° | 179.2° |
| C4 | C4A | N5 | C6 | 173.1° | 166.8° |
| C8A | C4A | N5 | C6 | 12.6° | 13.0° |
| C4A | C8A | N8 | C7 | 17.5° | 29.0° |
| C4A | C8A | N8 | HN8 | 142.8° | 151.2° |
| N5 | C4A | C8A | N8 | 7.8° | 1.0° |
| C4A | N5 | C6 | C7 | 6.2° | 2.1° |
| C4A | N5 | C6 | C8 | 170.0° | 178.3° |
| C8A | N8 | C7 | HN8 | 125.3° | 179.8° |
| C8A | N8 | C7 | C6 | 36.3° | 40.0° |
| C8A | N8 | C7 | HC71 | 161.5° | 80.2° |
| C8A | N8 | C7 | HC72 | 89.0° | 159.6° |
| N5 | C6 | C7 | N8 | 29.9° | 27.5° |
| N5 | C6 | C7 | C8 | 175.7° | 179.7° |
| N5 | C6 | C7 | HC71 | 155.1° | 92.6° |
| N5 | C6 | C7 | HC72 | 95.4° | 147.2° |
| N5 | C6 | C8 | O9 | 129.6° | 120.0° |
| N5 | C6 | C8 | C9 | 111.4° | 0.0° |
| N5 | C6 | C8 | HC8 | 6.8° | 120.0° |
| N8 | C7 | C6 | HC71 | 125.3° | 120.0° |
| N8 | C7 | C6 | HC72 | 125.3° | 119.8° |
| N8 | C7 | C6 | C8 | 145.9° | 152.8° |
| N8 | C7 | HC71 | HC72 | 115.5° | 120.2° |
| HN8 | N8 | C7 | C6 | 161.5° | 140.1° |
| HN8 | N8 | C7 | HC71 | 73.2° | 99.6° |
| HN8 | N8 | C7 | HC72 | 36.3° | 20.6° |
| C6 | C7 | HC71 | HC72 | 115.4° | 120.0° |
| C7 | C6 | C8 | O9 | 46.1° | 59.7° |
| C7 | C6 | C8 | C9 | 72.8° | 179.7° |
| C7 | C6 | C8 | HC8 | 168.9° | 60.3° |
| C8 | C6 | C7 | HC71 | 20.6° | 87.1° |
| C8 | C6 | C7 | HC72 | 88.8° | 33.1° |
| C6 | C8 | O9 | C9 | 124.0° | 120.0° |
| C6 | C8 | O9 | HC8 | 117.6° | 120.0° |
| C6 | C8 | C9 | HC8 | 117.5° | 120.0° |
| C6 | C8 | O9 | HO9 | 180.0° | 60.0° |
| C6 | C8 | C9 | C10 | 54.0° | 179.9° |
| C6 | C8 | C9 | O10 | 65.4° | 60.0° |
| C6 | C8 | C9 | HC9 | 173.8° | 60.0° |
| O9 | C8 | C9 | HC8 | 122.8° | 120.0° |
| O9 | C8 | C9 | C10 | 173.8° | 60.0° |
| O9 | C8 | C9 | O10 | 54.4° | 180.0° |
| O9 | C8 | C9 | HC9 | 66.5° | 60.0° |
| C9 | C8 | O9 | HO9 | 56.0° | 60.0° |
| C8 | C9 | C10 | O10 | 119.0° | 120.0° |
| C8 | C9 | C10 | HC9 | 120.2° | 120.1° |
| C8 | C9 | O10 | HC9 | 120.1° | 120.1° |
| C8 | C9 | C10 | H101 | 180.0° | 180.0° |
| C8 | C9 | C10 | H102 | 54.7° | 60.0° |
| C8 | C9 | C10 | H103 | 54.7° | 60.0° |
| C8 | C9 | O10 | H10O | 180.0° | 60.0° |
| HC8 | C8 | O9 | HO9 | 62.4° | 180.0° |
| HC8 | C8 | C9 | C10 | 63.5° | 60.0° |
| HC8 | C8 | C9 | O10 | 177.1° | 60.0° |
| HC8 | C8 | C9 | HC9 | 56.3° | 180.0° |
| C10 | C9 | O10 | HC9 | 119.7° | 120.0° |
| C9 | C10 | H101 | H102 | 125.3° | 120.0° |
| C9 | C10 | H101 | H103 | 125.2° | 120.0° |
| C9 | C10 | H102 | H103 | 117.8° | 120.0° |
| C10 | C9 | O10 | H10O | 59.9° | 60.0° |
| O10 | C9 | C10 | H101 | 61.1° | 60.0° |
| O10 | C9 | C10 | H102 | 64.3° | 60.0° |
| O10 | C9 | C10 | H103 | 173.7° | 180.0° |
| HC9 | C9 | C10 | H101 | 59.8° | 59.9° |
| HC9 | C9 | C10 | H102 | 174.8° | 179.9° |
| HC9 | C9 | C10 | H103 | 65.4° | 60.1° |
| HC9 | C9 | O10 | H10O | 59.8° | 179.9° |
| H101 | C10 | H102 | H103 | 117.8° | 120.0° |
