PDG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.39Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.37Å | Aromatic |
| C2 | C2A | sing | 1.51Å | 1.52Å | |
| C2 | C3 | sing | 1.39Å | 1.47Å | Aromatic |
| C2A | H2A1 | sing | 1.09Å | 1.11Å | |
| C2A | H2A2 | sing | 1.09Å | 1.11Å | |
| C2A | H2A3 | sing | 1.09Å | 1.11Å | |
| C3 | O3 | sing | 1.36Å | 1.35Å | |
| C3 | C4 | doub | 1.39Å | 1.44Å | Aromatic |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | C4A | sing | 1.51Å | 1.55Å | |
| C4 | C5 | sing | 1.38Å | 1.45Å | Aromatic |
| C4A | NA | sing | 1.47Å | 1.52Å | |
| C4A | H4A1 | sing | 1.09Å | 1.11Å | |
| C4A | H4A2 | sing | 1.09Å | 1.12Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C5A | sing | 1.51Å | 1.53Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C5A | OP4 | sing | 1.43Å | 1.37Å | |
| C5A | H5A1 | sing | 1.09Å | 1.12Å | |
| C5A | H5A2 | sing | 1.09Å | 1.12Å | |
| OP4 | P | sing | 1.61Å | 1.61Å | |
| P | OP1 | doub | 1.48Å | 1.44Å | |
| P | OP2 | sing | 1.61Å | 1.52Å | |
| P | OP3 | sing | 1.61Å | 1.52Å | |
| OP2 | HP2 | sing | 0.97Å | 0.95Å | |
| OP3 | HP3 | sing | 0.97Å | 0.95Å | |
| NA | CAA | sing | 1.47Å | 1.51Å | |
| NA | HNA | sing | 1.01Å | 1.02Å | |
| CAA | CBA | sing | 1.53Å | 1.54Å | |
| CAA | CA | sing | 1.51Å | 1.54Å | |
| CAA | HAA | sing | 1.09Å | 1.12Å | |
| CBA | CGA | sing | 1.53Å | 1.54Å | |
| CBA | HBA1 | sing | 1.09Å | 1.11Å | |
| CBA | HBA2 | sing | 1.09Å | 1.12Å | |
| CGA | CDA | sing | 1.51Å | 1.54Å | |
| CGA | HGA1 | sing | 1.09Å | 1.11Å | |
| CGA | HGA2 | sing | 1.09Å | 1.12Å | |
| CDA | OE1 | sing | 1.34Å | 1.21Å | |
| CDA | OE2 | doub | 1.21Å | 1.24Å | |
| OE1 | HE1 | sing | 0.97Å | 0.95Å | |
| CA | OA | doub | 1.21Å | 1.36Å | |
| CA | OXT | sing | 1.34Å | 1.32Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 122.6° | 121.8° |
| N1 | C2 | C2A | 109.0° | 119.6° |
| N1 | C2 | C3 | 117.9° | 120.7° |
| N1 | C6 | C5 | 118.3° | 120.9° |
| N1 | C6 | H6 | 119.9° | 119.6° |
| C2A | C2 | C3 | 133.1° | 119.6° |
| C2 | C2A | H2A1 | 108.9° | 109.5° |
| C2 | C2A | H2A2 | 112.4° | 109.5° |
| C2 | C2A | H2A3 | 112.4° | 109.5° |
| C2 | C3 | O3 | 110.8° | 120.5° |
| C2 | C3 | C4 | 123.2° | 119.0° |
| H2A1 | C2A | H2A2 | 112.4° | 109.5° |
| H2A1 | C2A | H2A3 | 112.4° | 109.4° |
| H2A2 | C2A | H2A3 | 98.1° | 109.5° |
| O3 | C3 | C4 | 126.0° | 120.5° |
| C3 | O3 | HO3 | 110.7° | 106.8° |
| C3 | C4 | C4A | 123.8° | 120.7° |
| C3 | C4 | C5 | 111.6° | 118.4° |
| C4A | C4 | C5 | 124.6° | 120.8° |
| C4 | C4A | NA | 106.3° | 109.5° |
| C4 | C4A | H4A1 | 113.4° | 109.5° |
| C4 | C4A | H4A2 | 113.4° | 109.4° |
| C4 | C5 | C6 | 126.4° | 119.2° |
| C4 | C5 | C5A | 122.7° | 120.4° |
| NA | C4A | H4A1 | 113.4° | 109.5° |
| NA | C4A | H4A2 | 113.4° | 109.5° |
| C4A | NA | CAA | 112.2° | 106.7° |
| C4A | NA | HNA | 111.2° | 106.8° |
| H4A1 | C4A | H4A2 | 97.0° | 109.5° |
| C6 | C5 | C5A | 110.9° | 120.3° |
| C5 | C6 | H6 | 121.8° | 119.6° |
| C5 | C5A | OP4 | 117.8° | 109.5° |
| C5 | C5A | H5A1 | 109.2° | 109.4° |
| C5 | C5A | H5A2 | 109.2° | 109.5° |
| OP4 | C5A | H5A1 | 109.2° | 109.4° |
| OP4 | C5A | H5A2 | 109.2° | 109.5° |
| C5A | OP4 | P | 124.2° | 106.8° |
| H5A1 | C5A | H5A2 | 100.9° | 109.5° |
| OP4 | P | OP1 | 112.1° | 109.5° |
| OP4 | P | OP2 | 102.8° | 109.5° |
| OP4 | P | OP3 | 105.3° | 109.5° |
| OP1 | P | OP2 | 119.7° | 109.4° |
| OP1 | P | OP3 | 105.1° | 109.5° |
| OP2 | P | OP3 | 111.1° | 109.5° |
| P | OP2 | HP2 | 102.8° | 106.8° |
| P | OP3 | HP3 | 105.4° | 106.8° |
| CAA | NA | HNA | 111.2° | 106.6° |
| NA | CAA | CBA | 113.3° | 109.5° |
| NA | CAA | CA | 107.8° | 109.5° |
| NA | CAA | HAA | 108.8° | 109.5° |
| CBA | CAA | CA | 111.7° | 109.5° |
| CBA | CAA | HAA | 104.6° | 109.4° |
| CAA | CBA | CGA | 116.2° | 109.5° |
| CAA | CBA | HBA1 | 109.8° | 109.5° |
| CAA | CBA | HBA2 | 109.8° | 109.5° |
| CA | CAA | HAA | 110.5° | 109.5° |
| CAA | CA | OA | 109.3° | 120.0° |
| CAA | CA | OXT | 125.9° | 120.0° |
| CGA | CBA | HBA1 | 109.8° | 109.5° |
| CGA | CBA | HBA2 | 109.7° | 109.5° |
| CBA | CGA | CDA | 112.7° | 109.5° |
| CBA | CGA | HGA1 | 111.1° | 109.5° |
| CBA | CGA | HGA2 | 111.0° | 109.5° |
| HBA1 | CBA | HBA2 | 100.5° | 109.4° |
| CDA | CGA | HGA1 | 111.0° | 109.4° |
| CDA | CGA | HGA2 | 111.0° | 109.5° |
| CGA | CDA | OE1 | 115.9° | 120.0° |
| CGA | CDA | OE2 | 114.3° | 120.0° |
| HGA1 | CGA | HGA2 | 99.3° | 109.5° |
| OE1 | CDA | OE2 | 129.8° | 120.0° |
| CDA | OE1 | HE1 | 115.8° | 120.0° |
| OA | CA | OXT | 124.9° | 120.0° |
| CA | OXT | HXT | 125.9° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C2A | C3 | 179.9° | 179.8° |
| N1 | C2 | C2A | H2A1 | 180.0° | 89.9° |
| N1 | C2 | C2A | H2A2 | 54.8° | 150.1° |
| N1 | C2 | C2A | H2A3 | 54.7° | 30.1° |
| N1 | C2 | C3 | O3 | 180.0° | 180.0° |
| N1 | C2 | C3 | C4 | 0.0° | 0.5° |
| C2 | N1 | C6 | C5 | 0.1° | 0.1° |
| C2 | N1 | C6 | H6 | 179.9° | 180.0° |
| C6 | N1 | C2 | C2A | 180.0° | 180.0° |
| C6 | N1 | C2 | C3 | 0.1° | 0.2° |
| N1 | C6 | C5 | C4 | 0.0° | 0.0° |
| N1 | C6 | C5 | H6 | 180.0° | 179.9° |
| N1 | C6 | C5 | C5A | 179.9° | 179.9° |
| C2 | C2A | H2A1 | H2A2 | 125.2° | 120.0° |
| C2 | C2A | H2A1 | H2A3 | 125.2° | 120.0° |
| C2 | C2A | H2A2 | H2A3 | 118.3° | 120.0° |
| C2A | C2 | C3 | O3 | 0.0° | 0.2° |
| C2A | C2 | C3 | C4 | 179.9° | 179.7° |
| C3 | C2 | C2A | H2A1 | 0.1° | 90.3° |
| C3 | C2 | C2A | H2A2 | 125.3° | 29.7° |
| C3 | C2 | C2A | H2A3 | 125.2° | 149.7° |
| C2 | C3 | O3 | C4 | 180.0° | 179.5° |
| C2 | C3 | O3 | HO3 | 180.0° | 90.5° |
| C2 | C3 | C4 | C4A | 179.7° | 179.8° |
| C2 | C3 | C4 | C5 | 0.0° | 0.5° |
| H2A1 | C2A | H2A2 | H2A3 | 118.4° | 120.0° |
| O3 | C3 | C4 | C4A | 0.3° | 0.3° |
| O3 | C3 | C4 | C5 | 180.0° | 180.0° |
| C4 | C3 | O3 | HO3 | 0.0° | 90.0° |
| C3 | C4 | C4A | C5 | 179.7° | 179.7° |
| C3 | C4 | C4A | NA | 25.5° | 89.8° |
| C3 | C4 | C4A | H4A1 | 99.8° | 30.3° |
| C3 | C4 | C4A | H4A2 | 150.8° | 150.3° |
| C3 | C4 | C5 | C6 | 0.0° | 0.3° |
| C3 | C4 | C5 | C5A | 179.9° | 179.8° |
| C4 | C4A | NA | H4A1 | 125.3° | 120.1° |
| C4 | C4A | NA | H4A2 | 125.3° | 120.0° |
| C4 | C4A | H4A1 | H4A2 | 119.3° | 120.0° |
| C4A | C4 | C5 | C6 | 179.7° | 180.0° |
| C4A | C4 | C5 | C5A | 0.2° | 0.1° |
| C4 | C4A | NA | CAA | 114.1° | 180.0° |
| C4 | C4A | NA | HNA | 120.7° | 66.2° |
| C5 | C4 | C4A | NA | 154.8° | 89.9° |
| C5 | C4 | C4A | H4A1 | 79.9° | 150.0° |
| C5 | C4 | C4A | H4A2 | 29.5° | 30.1° |
| C4 | C5 | C6 | C5A | 179.9° | 179.9° |
| C4 | C5 | C6 | H6 | 179.9° | 179.9° |
| C4 | C5 | C5A | OP4 | 46.7° | 180.0° |
| C4 | C5 | C5A | H5A1 | 172.0° | 60.1° |
| C4 | C5 | C5A | H5A2 | 78.6° | 59.9° |
| NA | C4A | H4A1 | H4A2 | 119.3° | 120.0° |
| C4A | NA | CAA | HNA | 125.2° | 113.8° |
| C4A | NA | CAA | CBA | 56.9° | 154.9° |
| C4A | NA | CAA | CA | 178.9° | 85.0° |
| C4A | NA | CAA | HAA | 59.0° | 35.0° |
| H4A1 | C4A | NA | CAA | 120.6° | 60.0° |
| H4A1 | C4A | NA | HNA | 4.6° | 173.7° |
| H4A2 | C4A | NA | CAA | 11.2° | 60.0° |
| H4A2 | C4A | NA | HNA | 114.0° | 53.7° |
| C6 | C5 | C5A | OP4 | 133.2° | 0.1° |
| C6 | C5 | C5A | H5A1 | 7.9° | 120.0° |
| C6 | C5 | C5A | H5A2 | 101.5° | 120.0° |
| C5A | C5 | C6 | H6 | 0.1° | 0.0° |
| C5 | C5A | OP4 | H5A1 | 125.3° | 119.9° |
| C5 | C5A | OP4 | H5A2 | 125.3° | 120.1° |
| C5 | C5A | H5A1 | H5A2 | 115.0° | 120.0° |
| C5 | C5A | OP4 | P | 172.6° | 180.0° |
| OP4 | C5A | H5A1 | H5A2 | 114.9° | 120.0° |
| C5A | OP4 | P | OP1 | 117.3° | 55.0° |
| C5A | OP4 | P | OP2 | 112.8° | 174.9° |
| C5A | OP4 | P | OP3 | 3.6° | 65.1° |
| H5A1 | C5A | OP4 | P | 47.3° | 60.0° |
| H5A2 | C5A | OP4 | P | 62.1° | 59.9° |
| OP4 | P | OP1 | OP2 | 120.4° | 120.0° |
| OP4 | P | OP1 | OP3 | 113.9° | 120.0° |
| OP4 | P | OP2 | OP3 | 112.2° | 120.0° |
| OP4 | P | OP2 | HP2 | 180.0° | 180.0° |
| OP4 | P | OP3 | HP3 | 180.0° | 60.0° |
| OP1 | P | OP2 | OP3 | 122.8° | 120.0° |
| OP1 | P | OP2 | HP2 | 55.1° | 60.1° |
| OP1 | P | OP3 | HP3 | 61.5° | 180.0° |
| OP2 | P | OP3 | HP3 | 69.4° | 60.0° |
| OP3 | P | OP2 | HP2 | 67.7° | 60.0° |
| NA | CAA | CBA | CA | 122.1° | 120.1° |
| NA | CAA | CBA | HAA | 118.4° | 120.0° |
| NA | CAA | CA | HAA | 118.8° | 120.0° |
| NA | CAA | CBA | CGA | 163.7° | 65.0° |
| NA | CAA | CBA | HBA1 | 71.1° | 175.0° |
| NA | CAA | CBA | HBA2 | 38.5° | 55.0° |
| NA | CAA | CA | OA | 59.9° | 0.1° |
| NA | CAA | CA | OXT | 119.9° | 180.0° |
| HNA | NA | CAA | CBA | 68.3° | 91.2° |
| HNA | NA | CAA | CA | 55.9° | 28.8° |
| HNA | NA | CAA | HAA | 175.7° | 148.8° |
| CBA | CAA | CA | HAA | 116.0° | 119.9° |
| CAA | CBA | CGA | HBA1 | 125.3° | 120.0° |
| CAA | CBA | CGA | HBA2 | 125.2° | 120.0° |
| CAA | CBA | HBA1 | HBA2 | 115.6° | 120.0° |
| CAA | CBA | CGA | CDA | 47.9° | 180.0° |
| CAA | CBA | CGA | HGA1 | 77.4° | 60.0° |
| CAA | CBA | CGA | HGA2 | 173.2° | 60.0° |
| CBA | CAA | CA | OA | 174.9° | 120.0° |
| CBA | CAA | CA | OXT | 5.3° | 59.9° |
| CA | CAA | CBA | CGA | 74.2° | 175.0° |
| CA | CAA | CBA | HBA1 | 51.0° | 54.9° |
| CA | CAA | CBA | HBA2 | 160.5° | 65.0° |
| CAA | CA | OA | OXT | 179.8° | 179.9° |
| CAA | CA | OXT | HXT | 180.0° | 179.9° |
| HAA | CAA | CBA | CGA | 45.3° | 55.0° |
| HAA | CAA | CBA | HBA1 | 170.5° | 65.0° |
| HAA | CAA | CBA | HBA2 | 79.9° | 175.0° |
| HAA | CAA | CA | OA | 58.9° | 120.1° |
| HAA | CAA | CA | OXT | 121.3° | 60.0° |
| CGA | CBA | HBA1 | HBA2 | 115.5° | 120.0° |
| CBA | CGA | CDA | HGA1 | 125.3° | 120.0° |
| CBA | CGA | CDA | HGA2 | 125.3° | 120.0° |
| CBA | CGA | HGA1 | HGA2 | 116.9° | 120.0° |
| CBA | CGA | CDA | OE1 | 99.1° | 180.0° |
| CBA | CGA | CDA | OE2 | 81.1° | 0.0° |
| HBA1 | CBA | CGA | CDA | 173.1° | 60.0° |
| HBA1 | CBA | CGA | HGA1 | 47.9° | 179.9° |
| HBA1 | CBA | CGA | HGA2 | 61.6° | 60.0° |
| HBA2 | CBA | CGA | CDA | 77.3° | 59.9° |
| HBA2 | CBA | CGA | HGA1 | 157.4° | 60.0° |
| HBA2 | CBA | CGA | HGA2 | 47.9° | 180.0° |
| CDA | CGA | HGA1 | HGA2 | 116.8° | 120.0° |
| CGA | CDA | OE1 | OE2 | 179.8° | 179.9° |
| CGA | CDA | OE1 | HE1 | 180.0° | 180.0° |
| HGA1 | CGA | CDA | OE1 | 26.2° | 60.1° |
| HGA1 | CGA | CDA | OE2 | 153.6° | 120.0° |
| HGA2 | CGA | CDA | OE1 | 135.6° | 59.9° |
| HGA2 | CGA | CDA | OE2 | 44.2° | 120.0° |
| OE2 | CDA | OE1 | HE1 | 0.2° | 0.0° |
| OA | CA | OXT | HXT | 0.3° | 0.0° |
