APS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C8 | sing | 1.53Å | 1.57Å | |
| C7 | N4 | sing | 1.46Å | 1.48Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C8 | O1 | sing | 1.43Å | 1.53Å | |
| C8 | C9 | sing | 1.53Å | 1.41Å | |
| C8 | H8 | sing | 1.09Å | 1.11Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C9 | H93 | sing | 1.09Å | 1.11Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å | |
| C9 | H91 | sing | 1.09Å | 1.11Å | |
| C4 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | N4 | sing | 1.37Å | 1.40Å | Aromatic |
| C4 | N1 | sing | 1.33Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.43Å | Aromatic |
| C3 | N3 | sing | 1.35Å | 1.41Å | Aromatic |
| C2 | N2 | doub | 1.33Å | 1.35Å | Aromatic |
| C2 | N5 | sing | 1.38Å | 1.38Å | |
| N2 | C1 | sing | 1.32Å | 1.38Å | 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 | 1.43Å | Aromatic |
| N3 | C6 | doub | 1.30Å | 1.35Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | N4 | 111.2° | 109.5° |
| C8 | C7 | H72 | 111.6° | 109.4° |
| C8 | C7 | H71 | 111.5° | 109.4° |
| C7 | C8 | O1 | 111.3° | 109.4° |
| C7 | C8 | C9 | 105.0° | 109.5° |
| C7 | C8 | H8 | 111.2° | 109.4° |
| N4 | C7 | H72 | 111.6° | 109.6° |
| N4 | C7 | H71 | 111.6° | 109.5° |
| C7 | N4 | C4 | 128.4° | 126.3° |
| C7 | N4 | C6 | 123.8° | 126.2° |
| H72 | C7 | H71 | 98.8° | 109.4° |
| O1 | C8 | C9 | 109.2° | 109.5° |
| O1 | C8 | H8 | 107.1° | 109.5° |
| C8 | O1 | H1 | 111.3° | 106.8° |
| C9 | C8 | H8 | 113.1° | 109.5° |
| C8 | C9 | H93 | 105.0° | 109.4° |
| C8 | C9 | H92 | 113.9° | 109.4° |
| C8 | C9 | H91 | 113.9° | 109.5° |
| H93 | C9 | H92 | 113.8° | 109.4° |
| H93 | C9 | H91 | 113.9° | 109.5° |
| H92 | C9 | H91 | 96.6° | 109.5° |
| C3 | C4 | N4 | 105.4° | 106.0° |
| C3 | C4 | N1 | 121.6° | 119.1° |
| C4 | C3 | C2 | 119.9° | 118.2° |
| C4 | C3 | N3 | 110.6° | 107.1° |
| N4 | C4 | N1 | 132.9° | 134.9° |
| C4 | N4 | C6 | 107.8° | 107.5° |
| C4 | N1 | C1 | 114.8° | 120.6° |
| C2 | C3 | N3 | 129.5° | 134.7° |
| C3 | C2 | N2 | 118.1° | 118.5° |
| C3 | C2 | N5 | 116.4° | 120.9° |
| C3 | N3 | C6 | 106.5° | 109.4° |
| N2 | C2 | N5 | 125.4° | 120.7° |
| C2 | N2 | C1 | 118.3° | 121.2° |
| C2 | N5 | H52 | 116.4° | 120.0° |
| C2 | N5 | H51 | 109.7° | 119.9° |
| N2 | C1 | N1 | 127.3° | 122.4° |
| N2 | C1 | H1C1 | 117.5° | 118.8° |
| N1 | C1 | H1C1 | 115.2° | 118.7° |
| H52 | N5 | H51 | 109.7° | 120.0° |
| N4 | C6 | N3 | 109.7° | 110.0° |
| N4 | C6 | H6 | 127.2° | 125.0° |
| N3 | C6 | H6 | 123.1° | 125.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | N4 | H72 | 125.3° | 120.0° |
| C8 | C7 | N4 | H71 | 125.2° | 120.0° |
| C8 | C7 | H72 | H71 | 117.4° | 119.9° |
| C7 | C8 | O1 | C9 | 115.4° | 120.1° |
| C7 | C8 | O1 | H8 | 121.7° | 119.9° |
| C7 | C8 | C9 | H8 | 121.4° | 119.9° |
| C7 | C8 | O1 | H1 | 180.0° | 60.1° |
| C7 | C8 | C9 | H93 | 180.0° | 180.0° |
| C7 | C8 | C9 | H92 | 54.7° | 60.1° |
| C7 | C8 | C9 | H91 | 54.7° | 60.0° |
| C8 | C7 | N4 | C4 | 25.0° | 90.3° |
| C8 | C7 | N4 | C6 | 155.2° | 90.1° |
| N4 | C7 | H72 | H71 | 117.5° | 120.0° |
| N4 | C7 | C8 | O1 | 78.2° | 59.9° |
| N4 | C7 | C8 | C9 | 163.8° | 180.0° |
| N4 | C7 | C8 | H8 | 41.1° | 60.0° |
| C7 | N4 | C4 | C3 | 179.9° | 180.0° |
| C7 | N4 | C4 | C6 | 179.9° | 179.7° |
| C7 | N4 | C4 | N1 | 0.0° | 0.8° |
| C7 | N4 | C6 | N3 | 179.9° | 179.9° |
| C7 | N4 | C6 | H6 | 0.0° | 0.1° |
| H72 | C7 | C8 | O1 | 156.5° | 180.0° |
| H72 | C7 | C8 | C9 | 38.5° | 59.9° |
| H72 | C7 | C8 | H8 | 84.2° | 60.1° |
| H72 | C7 | N4 | C4 | 150.3° | 149.7° |
| H72 | C7 | N4 | C6 | 29.9° | 29.9° |
| H71 | C7 | C8 | O1 | 47.1° | 60.1° |
| H71 | C7 | C8 | C9 | 70.9° | 60.0° |
| H71 | C7 | C8 | H8 | 166.4° | 180.0° |
| H71 | C7 | N4 | C4 | 100.3° | 29.7° |
| H71 | C7 | N4 | C6 | 79.6° | 149.9° |
| O1 | C8 | C9 | H8 | 119.2° | 120.0° |
| O1 | C8 | C9 | H93 | 60.5° | 60.0° |
| O1 | C8 | C9 | H92 | 64.7° | 59.9° |
| O1 | C8 | C9 | H91 | 174.2° | 180.0° |
| C9 | C8 | O1 | H1 | 64.5° | 60.0° |
| C8 | C9 | H93 | H92 | 125.3° | 119.9° |
| C8 | C9 | H93 | H91 | 125.3° | 120.1° |
| C8 | C9 | H92 | H91 | 119.8° | 120.1° |
| H8 | C8 | O1 | H1 | 58.3° | 180.0° |
| H8 | C8 | C9 | H93 | 58.6° | 60.1° |
| H8 | C8 | C9 | H92 | 176.1° | 180.0° |
| H8 | C8 | C9 | H91 | 66.7° | 60.0° |
| H93 | C9 | H92 | H91 | 119.8° | 120.0° |
| C3 | C4 | N4 | N1 | 179.9° | 179.1° |
| C4 | C3 | C2 | N3 | 180.0° | 179.8° |
| C4 | C3 | C2 | N2 | 0.0° | 0.3° |
| C4 | C3 | C2 | N5 | 179.9° | 179.8° |
| C3 | C4 | N1 | C1 | 0.1° | 0.5° |
| C3 | C4 | N4 | C6 | 0.0° | 0.4° |
| C4 | C3 | N3 | C6 | 0.1° | 0.2° |
| N4 | C4 | C3 | C2 | 180.0° | 179.8° |
| N4 | C4 | C3 | N3 | 0.0° | 0.4° |
| N4 | C4 | N1 | C1 | 179.9° | 179.6° |
| C4 | N4 | C6 | N3 | 0.1° | 0.3° |
| C4 | N4 | C6 | H6 | 179.9° | 179.8° |
| N1 | C4 | C3 | C2 | 0.1° | 0.5° |
| N1 | C4 | C3 | N3 | 179.9° | 179.7° |
| C4 | N1 | C1 | N2 | 0.0° | 0.3° |
| C4 | N1 | C1 | H1C1 | 180.0° | 179.7° |
| N1 | C4 | N4 | C6 | 179.9° | 179.5° |
| C3 | C2 | N2 | N5 | 180.0° | 179.9° |
| C3 | C2 | N2 | C1 | 0.0° | 0.1° |
| C3 | C2 | N5 | H52 | 180.0° | 180.0° |
| C3 | C2 | N5 | H51 | 54.8° | 0.0° |
| C2 | C3 | N3 | C6 | 179.9° | 180.0° |
| N3 | C3 | C2 | N2 | 180.0° | 180.0° |
| N3 | C3 | C2 | N5 | 0.1° | 0.0° |
| C3 | N3 | C6 | N4 | 0.1° | 0.0° |
| C3 | N3 | C6 | H6 | 179.9° | 180.0° |
| C2 | N2 | C1 | N1 | 0.0° | 0.1° |
| C2 | N2 | C1 | H1C1 | 179.9° | 179.9° |
| N2 | C2 | N5 | H52 | 0.1° | 0.0° |
| N2 | C2 | N5 | H51 | 125.3° | 179.9° |
| N5 | C2 | N2 | C1 | 180.0° | 180.0° |
| C2 | N5 | H52 | H51 | 125.2° | 180.0° |
| N2 | C1 | N1 | H1C1 | 180.0° | 179.9° |
| N4 | C6 | N3 | H6 | 180.0° | 179.9° |
