ROI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.37Å | Aromatic |
| N1 | C8A | sing | 1.33Å | 1.34Å | Aromatic |
| C2 | N2 | sing | 1.37Å | 1.36Å | |
| C2 | N3 | sing | 1.36Å | 1.36Å | Aromatic |
| N2 | HN21 | sing | 0.97Å | 1.02Å | |
| N2 | HN22 | sing | 0.97Å | 1.02Å | |
| N3 | C4 | sing | 1.35Å | 1.38Å | Aromatic |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| C4 | O4 | doub | 1.22Å | 1.23Å | |
| C4 | C4A | sing | 1.41Å | 1.46Å | Aromatic |
| C4A | N5 | sing | 1.37Å | 1.30Å | |
| C4A | C8A | doub | 1.40Å | 1.45Å | Aromatic |
| N5 | C6 | doub | 1.29Å | 1.40Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C6 | O9 | sing | 1.35Å | 1.26Å | |
| C7 | C16 | sing | 1.53Å | 1.56Å | |
| C7 | C15 | sing | 1.53Å | 1.50Å | |
| C7 | N8 | sing | 1.47Å | 1.48Å | |
| C16 | H161 | sing | 1.09Å | 1.11Å | |
| C16 | H162 | sing | 1.09Å | 1.12Å | |
| C16 | H163 | sing | 1.09Å | 1.12Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.11Å | |
| C15 | H153 | sing | 1.09Å | 1.11Å | |
| N8 | C8A | sing | 1.38Å | 1.40Å | |
| N8 | HN8 | sing | 0.97Å | 1.02Å | |
| O9 | HO9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C8A | 117.7° | 120.8° |
| N1 | C2 | N2 | 118.1° | 119.1° |
| N1 | C2 | N3 | 122.9° | 121.8° |
| N1 | C8A | C4A | 125.0° | 120.1° |
| N1 | C8A | N8 | 121.8° | 121.6° |
| N2 | C2 | N3 | 119.1° | 119.1° |
| C2 | N2 | HN21 | 118.0° | 120.0° |
| C2 | N2 | HN22 | 109.1° | 120.0° |
| C2 | N3 | C4 | 120.8° | 120.4° |
| C2 | N3 | HN3 | 119.0° | 119.8° |
| HN21 | N2 | HN22 | 109.1° | 120.1° |
| C4 | N3 | HN3 | 120.2° | 119.8° |
| N3 | C4 | O4 | 122.1° | 120.8° |
| N3 | C4 | C4A | 120.3° | 118.4° |
| O4 | C4 | C4A | 117.5° | 120.8° |
| C4 | C4A | N5 | 123.0° | 121.4° |
| C4 | C4A | C8A | 113.2° | 118.5° |
| N5 | C4A | C8A | 123.8° | 120.2° |
| C4A | N5 | C6 | 124.7° | 121.6° |
| C4A | C8A | N8 | 113.2° | 118.3° |
| N5 | C6 | C7 | 117.4° | 121.4° |
| N5 | C6 | O9 | 122.0° | 119.2° |
| C7 | C6 | O9 | 120.6° | 119.4° |
| C6 | C7 | C16 | 106.1° | 109.6° |
| C6 | C7 | C15 | 108.4° | 109.4° |
| C6 | C7 | N8 | 111.9° | 109.2° |
| C6 | O9 | HO9 | 121.9° | 106.9° |
| C16 | C7 | C15 | 114.4° | 109.5° |
| C16 | C7 | N8 | 106.1° | 109.6° |
| C7 | C16 | H161 | 106.1° | 109.5° |
| C7 | C16 | H162 | 113.5° | 109.4° |
| C7 | C16 | H163 | 113.5° | 109.5° |
| C15 | C7 | N8 | 110.0° | 109.5° |
| C7 | C15 | H151 | 108.4° | 109.5° |
| C7 | C15 | H152 | 112.6° | 109.4° |
| C7 | C15 | H153 | 112.6° | 109.5° |
| C7 | N8 | C8A | 125.4° | 117.4° |
| C7 | N8 | HN8 | 106.6° | 121.3° |
| H161 | C16 | H162 | 113.4° | 109.5° |
| H161 | C16 | H163 | 113.5° | 109.5° |
| H162 | C16 | H163 | 97.0° | 109.5° |
| H151 | C15 | H152 | 112.6° | 109.5° |
| H151 | C15 | H153 | 112.7° | 109.5° |
| H152 | C15 | H153 | 97.9° | 109.5° |
| C8A | N8 | HN8 | 106.6° | 121.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N2 | N3 | 179.8° | 179.9° |
| N1 | C2 | N2 | HN21 | 180.0° | 0.1° |
| N1 | C2 | N2 | HN22 | 54.7° | 180.0° |
| N1 | C2 | N3 | C4 | 1.1° | 0.3° |
| N1 | C2 | N3 | HN3 | 179.0° | 179.7° |
| C2 | N1 | C8A | C4A | 0.1° | 0.4° |
| C2 | N1 | C8A | N8 | 180.0° | 179.4° |
| C8A | N1 | C2 | N2 | 178.0° | 180.0° |
| C8A | N1 | C2 | N3 | 1.8° | 0.0° |
| N1 | C8A | C4A | C4 | 1.9° | 0.7° |
| N1 | C8A | C4A | N5 | 178.9° | 179.2° |
| N1 | C8A | C4A | N8 | 179.9° | 179.9° |
| N1 | C8A | N8 | C7 | 164.6° | 151.3° |
| N1 | C8A | N8 | HN8 | 70.1° | 28.7° |
| C2 | N2 | HN21 | HN22 | 125.3° | 180.0° |
| N2 | C2 | N3 | C4 | 178.7° | 179.8° |
| N2 | C2 | N3 | HN3 | 1.3° | 0.2° |
| N3 | C2 | N2 | HN21 | 0.2° | 180.0° |
| N3 | C2 | N2 | HN22 | 125.5° | 0.0° |
| C2 | N3 | C4 | HN3 | 180.0° | 180.0° |
| C2 | N3 | C4 | O4 | 178.5° | 179.9° |
| C2 | N3 | C4 | C4A | 1.2° | 0.0° |
| N3 | C4 | O4 | C4A | 179.7° | 179.9° |
| N3 | C4 | C4A | N5 | 178.3° | 179.4° |
| N3 | C4 | C4A | C8A | 2.5° | 0.5° |
| HN3 | N3 | C4 | O4 | 1.5° | 0.1° |
| HN3 | N3 | C4 | C4A | 178.8° | 180.0° |
| O4 | C4 | C4A | N5 | 2.0° | 0.5° |
| O4 | C4 | C4A | C8A | 177.2° | 179.6° |
| C4 | C4A | N5 | C8A | 179.1° | 179.9° |
| C4 | C4A | N5 | C6 | 178.0° | 166.7° |
| C4 | C4A | C8A | N8 | 178.0° | 179.2° |
| C4A | N5 | C6 | C7 | 6.1° | 1.6° |
| C4A | N5 | C6 | O9 | 175.5° | 178.2° |
| N5 | C4A | C8A | N8 | 1.3° | 0.9° |
| C8A | C4A | N5 | C6 | 2.9° | 13.2° |
| C4A | C8A | N8 | C7 | 15.5° | 28.9° |
| C4A | C8A | N8 | HN8 | 109.7° | 151.1° |
| N5 | C6 | C7 | O9 | 178.4° | 179.8° |
| N5 | C6 | C7 | C16 | 98.0° | 146.9° |
| N5 | C6 | C7 | C15 | 138.8° | 93.0° |
| N5 | C6 | C7 | N8 | 17.3° | 26.9° |
| N5 | C6 | O9 | HO9 | 179.9° | 0.1° |
| C6 | C7 | C16 | C15 | 119.4° | 120.1° |
| C6 | C7 | C16 | N8 | 119.2° | 119.8° |
| C6 | C7 | C15 | N8 | 122.6° | 119.7° |
| C6 | C7 | C16 | H161 | 180.0° | 60.1° |
| C6 | C7 | C16 | H162 | 54.7° | 59.9° |
| C6 | C7 | C16 | H163 | 54.7° | 179.9° |
| C6 | C7 | C15 | H151 | 180.0° | 60.2° |
| C6 | C7 | C15 | H152 | 54.7° | 179.8° |
| C6 | C7 | C15 | H153 | 54.8° | 59.9° |
| C6 | C7 | N8 | C8A | 23.4° | 39.7° |
| C6 | C7 | N8 | HN8 | 101.9° | 140.2° |
| C7 | C6 | O9 | HO9 | 1.6° | 179.7° |
| O9 | C6 | C7 | C16 | 80.4° | 32.9° |
| O9 | C6 | C7 | C15 | 42.8° | 87.2° |
| O9 | C6 | C7 | N8 | 164.3° | 152.9° |
| C16 | C7 | C15 | N8 | 119.3° | 120.2° |
| C7 | C16 | H161 | H162 | 125.3° | 120.0° |
| C7 | C16 | H161 | H163 | 125.3° | 120.0° |
| C7 | C16 | H162 | H163 | 119.5° | 120.0° |
| C16 | C7 | C15 | H151 | 61.9° | 59.9° |
| C16 | C7 | C15 | H152 | 63.3° | 60.0° |
| C16 | C7 | C15 | H153 | 172.8° | 180.0° |
| C16 | C7 | N8 | C8A | 91.9° | 159.8° |
| C16 | C7 | N8 | HN8 | 142.8° | 20.2° |
| C15 | C7 | C16 | H161 | 60.6° | 60.0° |
| C15 | C7 | C16 | H162 | 174.1° | 180.0° |
| C15 | C7 | C16 | H163 | 64.7° | 60.1° |
| C7 | C15 | H151 | H152 | 125.2° | 119.9° |
| C7 | C15 | H151 | H153 | 125.2° | 120.1° |
| C7 | C15 | H152 | H153 | 118.5° | 120.0° |
| C15 | C7 | N8 | C8A | 143.9° | 80.1° |
| C15 | C7 | N8 | HN8 | 18.7° | 99.9° |
| N8 | C7 | C16 | H161 | 60.8° | 179.9° |
| N8 | C7 | C16 | H162 | 64.5° | 59.9° |
| N8 | C7 | C16 | H163 | 173.9° | 60.1° |
| N8 | C7 | C15 | H151 | 57.4° | 179.9° |
| N8 | C7 | C15 | H152 | 177.4° | 60.2° |
| N8 | C7 | C15 | H153 | 67.9° | 59.8° |
| C7 | N8 | C8A | HN8 | 125.3° | 180.0° |
| H161 | C16 | H162 | H163 | 119.3° | 120.0° |
| H151 | C15 | H152 | H153 | 118.6° | 120.1° |
