PPJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.35Å | 1.35Å | Aromatic |
| N1 | C6 | sing | 1.35Å | 1.36Å | Aromatic |
| C2 | C2A | sing | 1.49Å | 1.41Å | |
| C2 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | HC6 | sing | 1.09Å | 1.10Å | |
| C2A | H2A1 | sing | 1.10Å | 1.11Å | |
| C2A | H2A2 | sing | 1.10Å | 1.12Å | |
| C2A | H2A3 | sing | 1.10Å | 1.12Å | |
| C3 | O3 | sing | 1.36Å | 1.31Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | C4A | sing | 1.47Å | 1.43Å | |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C4A | N | doub | 1.29Å | 1.35Å | |
| C4A | H4A | sing | 1.11Å | 1.10Å | |
| C5 | C5A | sing | 1.49Å | 1.43Å | |
| N | CA | sing | 1.47Å | 1.36Å | |
| C5A | OP4 | sing | 1.42Å | 1.29Å | |
| C5A | H5A1 | sing | 1.10Å | 1.11Å | |
| C5A | H5A2 | sing | 1.10Å | 1.11Å | |
| OP4 | P | sing | 1.62Å | 1.59Å | |
| P | OP1 | sing | 1.62Å | 1.59Å | |
| P | OP2 | doub | 1.50Å | 1.56Å | |
| P | OP3 | sing | 1.62Å | 1.59Å | |
| CA | CB | sing | 1.53Å | 1.47Å | |
| CA | C | sing | 1.51Å | 1.43Å | |
| CA | HA | sing | 1.10Å | 1.12Å | |
| CB | CG | sing | 1.54Å | 1.49Å | |
| CB | HCB | sing | 1.10Å | 1.12Å | |
| CB | HB1 | sing | 1.10Å | 1.12Å | |
| C | O | doub | 1.22Å | 1.28Å | |
| C | OXT | sing | 1.36Å | 1.31Å | |
| CG | CD | sing | 1.52Å | 1.45Å | |
| CG | OGL | sing | 1.42Å | 1.44Å | |
| CG | HCG | sing | 1.10Å | 1.11Å | |
| CD | HC1 | sing | 1.10Å | 1.11Å | |
| CD | HC2 | sing | 1.10Å | 1.12Å | |
| CD | HC3 | sing | 1.09Å | 1.11Å | |
| OXT | HXT | sing | 0.98Å | 0.95Å | |
| OGL | HGL | sing | 0.97Å | 0.95Å | |
| HO1 | OP3 | sing | 0.98Å | 0.95Å | |
| HO2 | OP1 | sing | 0.98Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 120.9° | 116.3° |
| N1 | C2 | C2A | 125.4° | 115.8° |
| N1 | C2 | C3 | 115.9° | 124.1° |
| N1 | C6 | C5 | 124.7° | 124.1° |
| N1 | C6 | HC6 | 116.0° | 114.7° |
| C2A | C2 | C3 | 117.5° | 120.1° |
| C2 | C2A | H2A1 | 125.4° | 110.3° |
| C2 | C2A | H2A2 | 106.6° | 111.1° |
| C2 | C2A | H2A3 | 106.6° | 111.2° |
| C2 | C3 | O3 | 114.7° | 121.0° |
| C2 | C3 | C4 | 123.2° | 117.4° |
| C5 | C6 | HC6 | 119.3° | 121.3° |
| C6 | C5 | C4 | 114.6° | 117.4° |
| C6 | C5 | C5A | 119.4° | 119.9° |
| H2A1 | C2A | H2A2 | 106.6° | 108.6° |
| H2A1 | C2A | H2A3 | 106.6° | 108.6° |
| H2A2 | C2A | H2A3 | 102.9° | 106.9° |
| O3 | C3 | C4 | 121.9° | 121.7° |
| C3 | O3 | HO3 | 114.7° | 110.3° |
| C3 | C4 | C4A | 118.4° | 119.4° |
| C3 | C4 | C5 | 119.5° | 120.8° |
| C4A | C4 | C5 | 121.5° | 119.8° |
| C4 | C4A | N | 123.7° | 121.9° |
| C4 | C4A | H4A | 121.3° | 116.6° |
| C4 | C5 | C5A | 124.5° | 122.7° |
| N | C4A | H4A | 115.0° | 121.5° |
| C4A | N | CA | 124.8° | 112.8° |
| C5 | C5A | OP4 | 109.2° | 109.4° |
| C5 | C5A | H5A1 | 112.3° | 111.4° |
| C5 | C5A | H5A2 | 112.3° | 111.2° |
| N | CA | CB | 122.0° | 110.3° |
| N | CA | C | 113.4° | 107.5° |
| N | CA | HA | 96.6° | 107.5° |
| OP4 | C5A | H5A1 | 112.3° | 108.5° |
| OP4 | C5A | H5A2 | 112.4° | 108.7° |
| C5A | OP4 | P | 112.9° | 118.3° |
| H5A1 | C5A | H5A2 | 98.2° | 107.4° |
| OP4 | P | OP1 | 104.6° | 102.7° |
| OP4 | P | OP2 | 109.1° | 115.1° |
| OP4 | P | OP3 | 111.8° | 103.8° |
| OP1 | P | OP2 | 112.1° | 115.0° |
| OP1 | P | OP3 | 109.7° | 103.3° |
| P | OP1 | HO2 | 109.5° | 119.0° |
| OP2 | P | OP3 | 109.4° | 115.3° |
| P | OP3 | HO1 | 109.5° | 118.9° |
| CB | CA | C | 111.4° | 113.2° |
| CB | CA | HA | 99.5° | 110.1° |
| CA | CB | CG | 122.5° | 115.6° |
| CA | CB | HCB | 107.6° | 108.0° |
| CA | CB | HB1 | 107.6° | 108.6° |
| C | CA | HA | 111.6° | 108.0° |
| CA | C | O | 117.6° | 125.2° |
| CA | C | OXT | 121.3° | 112.1° |
| CG | CB | HCB | 107.6° | 108.8° |
| CG | CB | HB1 | 107.6° | 108.6° |
| CB | CG | CD | 108.7° | 110.9° |
| CB | CG | OGL | 127.0° | 110.8° |
| CB | CG | HCG | 103.7° | 110.9° |
| HCB | CB | HB1 | 102.2° | 107.1° |
| O | C | OXT | 116.7° | 122.7° |
| C | OXT | HXT | 121.3° | 115.3° |
| CD | CG | OGL | 121.6° | 107.4° |
| CD | CG | HCG | 118.3° | 108.6° |
| CG | CD | HC1 | 108.7° | 110.4° |
| CG | CD | HC2 | 112.4° | 111.0° |
| CG | CD | HC3 | 112.5° | 111.3° |
| OGL | CG | HCG | 67.5° | 108.1° |
| CG | OGL | HGL | 127.0° | 106.6° |
| HC1 | CD | HC2 | 112.5° | 106.6° |
| HC1 | CD | HC3 | 112.5° | 108.6° |
| HC2 | CD | HC3 | 97.9° | 108.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C2A | C3 | 166.6° | 179.9° |
| C2 | N1 | C6 | C5 | 12.1° | 0.1° |
| C2 | N1 | C6 | HC6 | 167.8° | 180.0° |
| N1 | C2 | C2A | H2A1 | 180.0° | 96.1° |
| N1 | C2 | C2A | H2A2 | 54.7° | 143.4° |
| N1 | C2 | C2A | H2A3 | 54.7° | 24.4° |
| N1 | C2 | C3 | O3 | 173.2° | 180.0° |
| N1 | C2 | C3 | C4 | 1.8° | 0.1° |
| C6 | N1 | C2 | C2A | 158.4° | 180.0° |
| C6 | N1 | C2 | C3 | 8.5° | 0.1° |
| N1 | C6 | C5 | HC6 | 180.0° | 179.9° |
| N1 | C6 | C5 | C4 | 4.4° | 0.1° |
| N1 | C6 | C5 | C5A | 162.1° | 180.0° |
| C2 | C2A | H2A1 | H2A2 | 125.3° | 122.0° |
| C2 | C2A | H2A1 | H2A3 | 125.3° | 122.0° |
| C2 | C2A | H2A2 | H2A3 | 112.0° | 121.5° |
| C2A | C2 | C3 | O3 | 5.3° | 0.1° |
| C2A | C2 | C3 | C4 | 169.7° | 180.0° |
| C3 | C2 | C2A | H2A1 | 13.4° | 83.8° |
| C3 | C2 | C2A | H2A2 | 111.9° | 36.7° |
| C3 | C2 | C2A | H2A3 | 138.6° | 155.7° |
| C2 | C3 | O3 | C4 | 175.1° | 179.9° |
| C2 | C3 | O3 | HO3 | 180.0° | 127.1° |
| C2 | C3 | C4 | C4A | 179.6° | 179.9° |
| C2 | C3 | C4 | C5 | 9.2° | 0.1° |
| C6 | C5 | C4 | C3 | 5.8° | 0.1° |
| C6 | C5 | C4 | C4A | 176.0° | 180.0° |
| C6 | C5 | C4 | C5A | 165.7° | 180.0° |
| C6 | C5 | C5A | OP4 | 93.7° | 90.0° |
| C6 | C5 | C5A | H5A1 | 31.5° | 150.0° |
| C6 | C5 | C5A | H5A2 | 141.0° | 30.1° |
| HC6 | C6 | C5 | C4 | 175.6° | 180.0° |
| HC6 | C6 | C5 | C5A | 17.9° | 0.1° |
| H2A1 | C2A | H2A2 | H2A3 | 111.9° | 117.0° |
| O3 | C3 | C4 | C4A | 4.9° | 0.0° |
| O3 | C3 | C4 | C5 | 165.5° | 180.0° |
| C4 | C3 | O3 | HO3 | 4.9° | 53.0° |
| C3 | C4 | C4A | C5 | 170.3° | 180.0° |
| C3 | C4 | C4A | N | 24.8° | 30.1° |
| C3 | C4 | C4A | H4A | 155.1° | 150.0° |
| C3 | C4 | C5 | C5A | 171.6° | 180.0° |
| C4 | C4A | N | H4A | 180.0° | 179.8° |
| C4A | C4 | C5 | C5A | 18.3° | 0.0° |
| C4 | C4A | N | CA | 175.3° | 180.0° |
| C5 | C4 | C4A | N | 145.4° | 149.9° |
| C5 | C4 | C4A | H4A | 34.6° | 30.0° |
| C4 | C5 | C5A | OP4 | 71.4° | 90.0° |
| C4 | C5 | C5A | H5A1 | 163.4° | 30.1° |
| C4 | C5 | C5A | H5A2 | 53.9° | 149.9° |
| C4A | N | CA | CB | 45.3° | 90.0° |
| C4A | N | CA | C | 177.2° | 146.1° |
| C4A | N | CA | HA | 60.2° | 30.0° |
| H4A | C4A | N | CA | 4.7° | 0.2° |
| C5 | C5A | OP4 | H5A1 | 125.2° | 121.8° |
| C5 | C5A | OP4 | H5A2 | 125.2° | 121.7° |
| C5 | C5A | H5A1 | H5A2 | 118.2° | 122.1° |
| C5 | C5A | OP4 | P | 151.7° | 180.0° |
| N | CA | CB | C | 138.2° | 120.5° |
| N | CA | CB | HA | 104.0° | 118.5° |
| N | CA | C | HA | 107.8° | 115.7° |
| N | CA | CB | CG | 68.0° | 62.5° |
| N | CA | CB | HCB | 57.3° | 59.5° |
| N | CA | CB | HB1 | 166.8° | 175.2° |
| N | CA | C | O | 3.7° | 4.3° |
| N | CA | C | OXT | 151.8° | 175.4° |
| OP4 | C5A | H5A1 | H5A2 | 118.3° | 117.3° |
| C5A | OP4 | P | OP1 | 176.0° | 54.3° |
| C5A | OP4 | P | OP2 | 63.8° | 180.0° |
| C5A | OP4 | P | OP3 | 57.3° | 53.0° |
| H5A1 | C5A | OP4 | P | 83.0° | 58.2° |
| H5A2 | C5A | OP4 | P | 26.5° | 58.3° |
| OP4 | P | OP1 | OP2 | 118.1° | 125.8° |
| OP4 | P | OP1 | OP3 | 120.1° | 107.7° |
| OP4 | P | OP2 | OP3 | 122.6° | 120.9° |
| OP4 | P | OP3 | HO1 | 21.7° | 175.6° |
| OP4 | P | OP1 | HO2 | 42.3° | 173.8° |
| OP1 | P | OP2 | OP3 | 122.0° | 120.0° |
| OP1 | P | OP3 | HO1 | 137.3° | 77.5° |
| OP2 | P | OP3 | HO1 | 99.3° | 48.7° |
| OP2 | P | OP1 | HO2 | 160.4° | 48.0° |
| OP3 | P | OP1 | HO2 | 77.7° | 78.5° |
| CB | CA | C | HA | 110.2° | 122.2° |
| CA | CB | CG | HCB | 125.3° | 121.6° |
| CA | CB | CG | HB1 | 125.3° | 122.2° |
| CA | CB | HCB | HB1 | 113.1° | 116.7° |
| CB | CA | C | O | 138.3° | 117.8° |
| CB | CA | C | OXT | 66.2° | 62.5° |
| CA | CB | CG | CD | 101.6° | 178.4° |
| CA | CB | CG | OGL | 59.7° | 59.3° |
| CA | CB | CG | HCG | 131.6° | 60.8° |
| C | CA | CB | CG | 70.2° | 58.0° |
| C | CA | CB | HCB | 164.5° | 180.0° |
| C | CA | CB | HB1 | 55.0° | 64.3° |
| CA | C | O | OXT | 156.7° | 179.7° |
| CA | C | OXT | HXT | 180.0° | 179.7° |
| HA | CA | CB | CG | 171.9° | 179.0° |
| HA | CA | CB | HCB | 46.7° | 59.0° |
| HA | CA | CB | HB1 | 62.8° | 56.8° |
| HA | CA | C | O | 111.5° | 120.0° |
| HA | CA | C | OXT | 44.0° | 59.7° |
| CG | CB | HCB | HB1 | 113.1° | 117.2° |
| CB | CG | CD | OGL | 162.6° | 121.2° |
| CB | CG | CD | HCG | 117.8° | 122.1° |
| CB | CG | OGL | HCG | 90.4° | 121.8° |
| CB | CG | CD | HC1 | 179.9° | 63.1° |
| CB | CG | CD | HC2 | 54.7° | 54.9° |
| CB | CG | CD | HC3 | 54.7° | 176.2° |
| CB | CG | OGL | HGL | 180.0° | 170.8° |
| HCB | CB | CG | CD | 133.1° | 60.0° |
| HCB | CB | CG | OGL | 65.5° | 179.1° |
| HCB | CB | CG | HCG | 6.3° | 60.7° |
| HB1 | CB | CG | CD | 23.6° | 56.2° |
| HB1 | CB | CG | OGL | 175.0° | 63.0° |
| HB1 | CB | CG | HCG | 103.1° | 176.9° |
| O | C | OXT | HXT | 24.2° | 0.1° |
| CD | CG | OGL | HCG | 110.4° | 117.0° |
| CG | CD | HC1 | HC2 | 125.2° | 120.6° |
| CG | CD | HC1 | HC3 | 125.3° | 122.3° |
| CG | CD | HC2 | HC3 | 118.4° | 122.8° |
| CD | CG | OGL | HGL | 20.8° | 49.6° |
| OGL | CG | CD | HC1 | 17.4° | 175.7° |
| OGL | CG | CD | HC2 | 107.9° | 66.2° |
| OGL | CG | CD | HC3 | 142.7° | 55.1° |
| HCG | CG | CD | HC1 | 62.3° | 59.0° |
| HCG | CG | CD | HC2 | 172.5° | 177.1° |
| HCG | CG | CD | HC3 | 63.1° | 61.6° |
| HCG | CG | OGL | HGL | 89.6° | 67.4° |
| HC1 | CD | HC2 | HC3 | 118.5° | 116.9° |
