ARP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C8 | sing | 1.53Å | 1.55Å | |
| C7 | N4 | sing | 1.46Å | 1.47Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C8 | O1 | sing | 1.43Å | 1.42Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C8 | H8 | sing | 1.09Å | 1.11Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C9 | H93 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C4 | C3 | doub | 1.40Å | 1.42Å | Aromatic |
| C4 | N4 | sing | 1.37Å | 1.41Å | Aromatic |
| C4 | N1 | sing | 1.33Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.42Å | Aromatic |
| C3 | N3 | sing | 1.35Å | 1.41Å | Aromatic |
| C2 | N2 | doub | 1.33Å | 1.36Å | Aromatic |
| C2 | N5 | sing | 1.38Å | 1.39Å | |
| N2 | C1 | sing | 1.32Å | 1.37Å | Aromatic |
| C1 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| C1 | H1C1 | sing | 1.08Å | 1.10Å | |
| N5 | H52 | sing | 0.97Å | 1.02Å | |
| N5 | H51 | sing | 0.97Å | 1.02Å | |
| N4 | C6 | sing | 1.36Å | 1.42Å | Aromatic |
| N3 | C6 | doub | 1.30Å | 1.34Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | N4 | 115.1° | 109.5° |
| C8 | C7 | H72 | 110.1° | 109.5° |
| C8 | C7 | H71 | 110.1° | 109.5° |
| C7 | C8 | O1 | 106.1° | 109.5° |
| C7 | C8 | C9 | 112.9° | 109.5° |
| C7 | C8 | H8 | 109.3° | 109.4° |
| N4 | C7 | H72 | 110.2° | 109.5° |
| N4 | C7 | H71 | 110.2° | 109.4° |
| C7 | N4 | C4 | 127.3° | 126.4° |
| C7 | N4 | C6 | 125.4° | 126.2° |
| H72 | C7 | H71 | 100.0° | 109.4° |
| O1 | C8 | C9 | 108.9° | 109.5° |
| O1 | C8 | H8 | 113.3° | 109.5° |
| C8 | O1 | H1 | 106.1° | 106.8° |
| C9 | C8 | H8 | 106.5° | 109.4° |
| C8 | C9 | H93 | 112.9° | 109.4° |
| C8 | C9 | H92 | 111.0° | 109.5° |
| C8 | C9 | H91 | 110.9° | 109.4° |
| H93 | C9 | H92 | 111.0° | 109.5° |
| H93 | C9 | H91 | 110.9° | 109.4° |
| H92 | C9 | H91 | 99.4° | 109.5° |
| C3 | C4 | N4 | 106.0° | 106.1° |
| C3 | C4 | N1 | 122.8° | 119.1° |
| C4 | C3 | C2 | 118.5° | 118.2° |
| C4 | C3 | N3 | 108.9° | 107.1° |
| N4 | C4 | N1 | 131.2° | 134.9° |
| C4 | N4 | C6 | 107.3° | 107.4° |
| C4 | N1 | C1 | 115.1° | 120.7° |
| C2 | C3 | N3 | 132.6° | 134.7° |
| C3 | C2 | N2 | 118.2° | 118.5° |
| C3 | C2 | N5 | 123.9° | 120.8° |
| C3 | N3 | C6 | 107.8° | 109.5° |
| N2 | C2 | N5 | 117.9° | 120.7° |
| C2 | N2 | C1 | 119.8° | 121.2° |
| C2 | N5 | H52 | 123.9° | 120.0° |
| C2 | N5 | H51 | 107.0° | 120.0° |
| N2 | C1 | N1 | 125.6° | 122.4° |
| N2 | C1 | H1C1 | 118.3° | 118.8° |
| N1 | C1 | H1C1 | 116.1° | 118.8° |
| H52 | N5 | H51 | 107.1° | 120.0° |
| N4 | C6 | N3 | 110.1° | 110.0° |
| N4 | C6 | H6 | 127.5° | 125.0° |
| N3 | C6 | H6 | 122.5° | 125.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | N4 | H72 | 125.3° | 120.1° |
| C8 | C7 | N4 | H71 | 125.3° | 120.0° |
| C8 | C7 | H72 | H71 | 115.9° | 119.9° |
| C7 | C8 | O1 | C9 | 121.8° | 120.0° |
| C7 | C8 | O1 | H8 | 119.9° | 120.0° |
| C7 | C8 | C9 | H8 | 120.0° | 120.0° |
| C7 | C8 | O1 | H1 | 180.0° | 60.0° |
| C7 | C8 | C9 | H93 | 179.9° | 180.0° |
| C7 | C8 | C9 | H92 | 54.7° | 60.0° |
| C7 | C8 | C9 | H91 | 54.7° | 60.1° |
| C8 | C7 | N4 | C4 | 26.0° | 90.2° |
| C8 | C7 | N4 | C6 | 154.2° | 90.1° |
| N4 | C7 | H72 | H71 | 116.0° | 120.0° |
| N4 | C7 | C8 | O1 | 165.5° | 60.0° |
| N4 | C7 | C8 | C9 | 75.3° | 179.9° |
| N4 | C7 | C8 | H8 | 43.0° | 60.0° |
| C7 | N4 | C4 | C3 | 179.9° | 179.9° |
| C7 | N4 | C4 | C6 | 179.8° | 179.7° |
| C7 | N4 | C4 | N1 | 0.0° | 0.7° |
| C7 | N4 | C6 | N3 | 179.9° | 180.0° |
| C7 | N4 | C6 | H6 | 0.0° | 0.1° |
| H72 | C7 | C8 | O1 | 40.2° | 60.1° |
| H72 | C7 | C8 | C9 | 159.4° | 60.0° |
| H72 | C7 | C8 | H8 | 82.3° | 179.9° |
| H72 | C7 | N4 | C4 | 151.3° | 149.7° |
| H72 | C7 | N4 | C6 | 28.9° | 30.0° |
| H71 | C7 | C8 | O1 | 69.2° | 180.0° |
| H71 | C7 | C8 | C9 | 50.0° | 59.9° |
| H71 | C7 | C8 | H8 | 168.3° | 60.0° |
| H71 | C7 | N4 | C4 | 99.2° | 29.7° |
| H71 | C7 | N4 | C6 | 80.6° | 150.0° |
| O1 | C8 | C9 | H8 | 122.5° | 120.0° |
| O1 | C8 | C9 | H93 | 62.4° | 60.0° |
| O1 | C8 | C9 | H92 | 172.3° | 180.0° |
| O1 | C8 | C9 | H91 | 62.8° | 59.9° |
| C9 | C8 | O1 | H1 | 58.2° | 60.0° |
| C8 | C9 | H93 | H92 | 125.3° | 120.0° |
| C8 | C9 | H93 | H91 | 125.2° | 119.9° |
| C8 | C9 | H92 | H91 | 116.8° | 120.0° |
| H8 | C8 | O1 | H1 | 60.1° | 180.0° |
| H8 | C8 | C9 | H93 | 60.1° | 60.1° |
| H8 | C8 | C9 | H92 | 65.2° | 59.9° |
| H8 | C8 | C9 | H91 | 174.7° | 180.0° |
| H93 | C9 | H92 | H91 | 116.8° | 120.0° |
| C3 | C4 | N4 | N1 | 179.9° | 179.2° |
| C4 | C3 | C2 | N3 | 180.0° | 179.6° |
| C4 | C3 | C2 | N2 | 0.0° | 0.3° |
| C4 | C3 | C2 | N5 | 179.9° | 179.8° |
| C3 | C4 | N1 | C1 | 0.1° | 0.6° |
| C3 | C4 | N4 | C6 | 0.0° | 0.4° |
| C4 | C3 | N3 | C6 | 0.1° | 0.2° |
| N4 | C4 | C3 | C2 | 180.0° | 179.9° |
| N4 | C4 | C3 | N3 | 0.0° | 0.4° |
| N4 | C4 | N1 | C1 | 180.0° | 179.7° |
| C4 | N4 | C6 | N3 | 0.1° | 0.2° |
| C4 | N4 | C6 | H6 | 179.9° | 179.8° |
| N1 | C4 | C3 | C2 | 0.1° | 0.6° |
| N1 | C4 | C3 | N3 | 179.9° | 179.7° |
| C4 | N1 | C1 | N2 | 0.1° | 0.3° |
| C4 | N1 | C1 | H1C1 | 180.0° | 179.7° |
| N1 | C4 | N4 | C6 | 179.8° | 179.6° |
| C3 | C2 | N2 | N5 | 179.9° | 179.9° |
| C3 | C2 | N2 | C1 | 0.1° | 0.1° |
| C3 | C2 | N5 | H52 | 180.0° | 180.0° |
| C3 | C2 | N5 | H51 | 54.7° | 0.1° |
| C2 | C3 | N3 | C6 | 179.9° | 179.9° |
| N3 | C3 | C2 | N2 | 180.0° | 180.0° |
| N3 | C3 | C2 | N5 | 0.1° | 0.1° |
| C3 | N3 | C6 | N4 | 0.1° | 0.0° |
| C3 | N3 | C6 | H6 | 179.9° | 179.9° |
| C2 | N2 | C1 | N1 | 0.1° | 0.1° |
| C2 | N2 | C1 | H1C1 | 179.9° | 180.0° |
| N2 | C2 | N5 | H52 | 0.2° | 0.1° |
| N2 | C2 | N5 | H51 | 125.4° | 180.0° |
| N5 | C2 | N2 | C1 | 180.0° | 180.0° |
| C2 | N5 | H52 | H51 | 125.2° | 179.9° |
| N2 | C1 | N1 | H1C1 | 180.0° | 179.9° |
| N4 | C6 | N3 | H6 | 180.0° | 179.9° |
