PPG
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 | 1.36Å | Aromatic |
| C2 | C2A | sing | 1.51Å | 1.50Å | |
| C2 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | O3 | sing | 1.36Å | 1.31Å | |
| C3 | C4 | doub | 1.39Å | 1.45Å | Aromatic |
| C4 | C4A | sing | 1.51Å | 1.57Å | |
| C4 | C5 | sing | 1.39Å | 1.45Å | Aromatic |
| C4A | N4A | sing | 1.47Å | 1.44Å | |
| C5 | C6 | doub | 1.38Å | 1.36Å | Aromatic |
| C5 | C5A | sing | 1.51Å | 1.54Å | |
| C5A | OP4 | sing | 1.43Å | 1.43Å | |
| OP4 | P | sing | 1.61Å | 1.65Å | |
| P | OP1 | doub | 1.48Å | 1.51Å | |
| P | OP2 | sing | 1.61Å | 1.45Å | |
| P | OP3 | sing | 1.61Å | 1.48Å | |
| N4A | CAI | doub | 1.30Å | 1.34Å | |
| CAI | CBC | sing | 1.49Å | 1.40Å | |
| CAI | CBI | sing | 1.47Å | 1.40Å | |
| CBC | O2B | doub | 1.21Å | 1.29Å | |
| CBC | O3B | sing | 1.35Å | 1.32Å | |
| CBI | CGI | doub | 1.34Å | 1.41Å | |
| CGI | OET | sing | 1.35Å | 1.41Å | |
| OET | CEI | sing | 1.43Å | 1.45Å | |
| CEI | CFI | sing | 1.53Å | 1.54Å | |
| CFI | NI | sing | 1.47Å | 1.46Å | |
| C2A | H2A1 | sing | 1.09Å | 1.10Å | |
| C2A | H2A2 | sing | 1.09Å | 1.10Å | |
| C2A | H2A3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4A | H4A1 | sing | 1.09Å | 1.10Å | |
| C4A | H4A2 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5A | H5A1 | sing | 1.09Å | 1.10Å | |
| C5A | H5A2 | sing | 1.09Å | 1.10Å | |
| OP2 | HOP2 | sing | 0.97Å | 0.95Å | |
| OP3 | HOP3 | sing | 0.97Å | 0.95Å | |
| O3B | HOB3 | sing | 0.97Å | 0.95Å | |
| CBI | HBI | sing | 1.08Å | 1.08Å | |
| CGI | HGI | sing | 1.08Å | 1.08Å | |
| CEI | HEI1 | sing | 1.09Å | 1.10Å | |
| CEI | HEI2 | sing | 1.09Å | 1.10Å | |
| CFI | HFI1 | sing | 1.09Å | 1.10Å | |
| CFI | HFI2 | sing | 1.09Å | 1.10Å | |
| NI | HNI1 | sing | 1.01Å | 1.00Å | |
| NI | HNI2 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 125.9° | 121.8° |
| N1 | C2 | C2A | 115.8° | 119.6° |
| N1 | C2 | C3 | 117.8° | 120.7° |
| N1 | C6 | C5 | 118.8° | 120.8° |
| N1 | C6 | H6 | 120.6° | 119.6° |
| C2A | C2 | C3 | 126.3° | 119.7° |
| C2 | C2A | H2A1 | 109.5° | 109.4° |
| C2 | C2A | H2A2 | 109.5° | 109.4° |
| C2 | C2A | H2A3 | 109.5° | 109.4° |
| C2 | C3 | O3 | 119.1° | 120.5° |
| C2 | C3 | C4 | 118.2° | 119.0° |
| O3 | C3 | C4 | 122.6° | 120.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C3 | C4 | C4A | 119.6° | 120.8° |
| C3 | C4 | C5 | 119.0° | 118.4° |
| C4A | C4 | C5 | 121.1° | 120.8° |
| C4 | C4A | N4A | 108.6° | 109.4° |
| C4 | C4A | H4A1 | 109.7° | 109.5° |
| C4 | C4A | H4A2 | 109.7° | 109.5° |
| C4 | C5 | C6 | 120.2° | 119.3° |
| C4 | C5 | C5A | 117.3° | 120.4° |
| C4A | N4A | CAI | 127.0° | 120.0° |
| N4A | C4A | H4A1 | 109.7° | 109.5° |
| N4A | C4A | H4A2 | 109.7° | 109.4° |
| C6 | C5 | C5A | 122.4° | 120.4° |
| C5 | C6 | H6 | 120.6° | 119.6° |
| C5 | C5A | OP4 | 111.5° | 109.4° |
| C5 | C5A | H5A1 | 109.0° | 109.4° |
| C5 | C5A | H5A2 | 108.9° | 109.4° |
| C5A | OP4 | P | 120.6° | 123.0° |
| OP4 | C5A | H5A1 | 109.0° | 109.5° |
| OP4 | C5A | H5A2 | 109.0° | 109.5° |
| OP4 | P | OP1 | 103.0° | 109.4° |
| OP4 | P | OP2 | 109.6° | 109.5° |
| OP4 | P | OP3 | 107.8° | 109.5° |
| OP1 | P | OP2 | 110.0° | 109.4° |
| OP1 | P | OP3 | 115.3° | 109.5° |
| OP2 | P | OP3 | 110.7° | 109.5° |
| P | OP2 | HOP2 | 109.5° | 114.0° |
| P | OP3 | HOP3 | 109.5° | 114.0° |
| N4A | CAI | CBC | 116.0° | 120.0° |
| N4A | CAI | CBI | 121.7° | 120.0° |
| CBC | CAI | CBI | 121.9° | 120.0° |
| CAI | CBC | O2B | 118.9° | 120.0° |
| CAI | CBC | O3B | 120.6° | 119.9° |
| CAI | CBI | CGI | 118.8° | 120.0° |
| CAI | CBI | HBI | 120.6° | 120.0° |
| O2B | CBC | O3B | 120.4° | 120.0° |
| CBC | O3B | HOB3 | 109.5° | 117.0° |
| CBI | CGI | OET | 118.7° | 120.0° |
| CGI | CBI | HBI | 120.6° | 120.0° |
| CBI | CGI | HGI | 120.6° | 120.0° |
| CGI | OET | CEI | 109.4° | 117.0° |
| OET | CGI | HGI | 120.7° | 120.0° |
| OET | CEI | CFI | 112.0° | 109.5° |
| OET | CEI | HEI1 | 108.8° | 109.5° |
| OET | CEI | HEI2 | 108.8° | 109.5° |
| CEI | CFI | NI | 110.2° | 109.5° |
| CFI | CEI | HEI1 | 108.9° | 109.5° |
| CFI | CEI | HEI2 | 108.8° | 109.5° |
| CEI | CFI | HFI1 | 109.3° | 109.5° |
| CEI | CFI | HFI2 | 109.3° | 109.4° |
| NI | CFI | HFI1 | 109.3° | 109.5° |
| NI | CFI | HFI2 | 109.3° | 109.5° |
| CFI | NI | HNI1 | 109.5° | 111.0° |
| CFI | NI | HNI2 | 109.5° | 111.0° |
| H2A1 | C2A | H2A2 | 109.5° | 109.5° |
| H2A1 | C2A | H2A3 | 109.4° | 109.5° |
| H2A2 | C2A | H2A3 | 109.5° | 109.5° |
| H4A1 | C4A | H4A2 | 109.5° | 109.5° |
| H5A1 | C5A | H5A2 | 109.5° | 109.5° |
| HEI1 | CEI | HEI2 | 109.5° | 109.4° |
| HFI1 | CFI | HFI2 | 109.5° | 109.4° |
| HNI1 | NI | HNI2 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C2A | C3 | 178.4° | 179.9° |
| N1 | C2 | C3 | O3 | 177.1° | 179.9° |
| N1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C2 | N1 | C6 | C5 | 2.0° | 0.1° |
| N1 | C2 | C2A | H2A1 | 0.0° | 90.0° |
| N1 | C2 | C2A | H2A2 | 120.0° | 150.0° |
| N1 | C2 | C2A | H2A3 | 120.0° | 30.1° |
| C2 | N1 | C6 | H6 | 178.0° | 180.0° |
| C6 | N1 | C2 | C2A | 180.0° | 180.0° |
| C6 | N1 | C2 | C3 | 1.4° | 0.1° |
| N1 | C6 | C5 | C4 | 0.8° | 0.1° |
| N1 | C6 | C5 | H6 | 180.0° | 179.9° |
| N1 | C6 | C5 | C5A | 174.6° | 180.0° |
| C2A | C2 | C3 | O3 | 4.6° | 0.0° |
| C2A | C2 | C3 | C4 | 178.2° | 180.0° |
| C2 | C2A | H2A1 | H2A2 | 120.0° | 120.0° |
| C2 | C2A | H2A1 | H2A3 | 120.0° | 120.0° |
| C2 | C2A | H2A2 | H2A3 | 120.0° | 119.9° |
| C2 | C3 | O3 | C4 | 177.1° | 179.9° |
| C2 | C3 | C4 | C4A | 172.4° | 180.0° |
| C2 | C3 | C4 | C5 | 1.1° | 0.0° |
| C3 | C2 | C2A | H2A1 | 178.4° | 90.0° |
| C3 | C2 | C2A | H2A2 | 58.3° | 30.0° |
| C3 | C2 | C2A | H2A3 | 61.6° | 150.0° |
| C2 | C3 | O3 | HO3 | 180.0° | 90.0° |
| O3 | C3 | C4 | C4A | 10.5° | 0.0° |
| O3 | C3 | C4 | C5 | 176.0° | 179.9° |
| C3 | C4 | C4A | C5 | 173.3° | 180.0° |
| C3 | C4 | C4A | N4A | 38.4° | 85.7° |
| C3 | C4 | C5 | C6 | 0.6° | 0.0° |
| C3 | C4 | C5 | C5A | 176.3° | 180.0° |
| C4 | C3 | O3 | HO3 | 2.8° | 90.0° |
| C3 | C4 | C4A | H4A1 | 81.5° | 154.3° |
| C3 | C4 | C4A | H4A2 | 158.3° | 34.3° |
| C4 | C4A | N4A | H4A1 | 119.9° | 120.0° |
| C4 | C4A | N4A | H4A2 | 119.9° | 120.0° |
| C4A | C4 | C5 | C6 | 172.8° | 180.0° |
| C4A | C4 | C5 | C5A | 2.9° | 0.0° |
| C4 | C4A | N4A | CAI | 173.7° | 117.2° |
| C4 | C4A | H4A1 | H4A2 | 120.4° | 120.1° |
| C5 | C4 | C4A | N4A | 148.3° | 94.3° |
| C4 | C5 | C6 | C5A | 175.4° | 180.0° |
| C4 | C5 | C5A | OP4 | 78.6° | 175.0° |
| C5 | C4 | C4A | H4A1 | 91.9° | 25.7° |
| C5 | C4 | C4A | H4A2 | 28.4° | 145.7° |
| C4 | C5 | C6 | H6 | 179.2° | 179.9° |
| C4 | C5 | C5A | H5A1 | 161.1° | 55.1° |
| C4 | C5 | C5A | H5A2 | 41.7° | 65.0° |
| C4A | N4A | CAI | CBC | 157.2° | 173.7° |
| C4A | N4A | CAI | CBI | 30.3° | 6.4° |
| N4A | C4A | H4A1 | H4A2 | 120.4° | 120.0° |
| C6 | C5 | C5A | OP4 | 96.9° | 5.0° |
| C6 | C5 | C5A | H5A1 | 23.4° | 124.9° |
| C6 | C5 | C5A | H5A2 | 142.8° | 115.0° |
| C5 | C5A | OP4 | H5A1 | 120.3° | 119.9° |
| C5 | C5A | OP4 | H5A2 | 120.3° | 120.0° |
| C5 | C5A | OP4 | P | 158.5° | 175.0° |
| C5A | C5 | C6 | H6 | 5.4° | 0.1° |
| C5 | C5A | H5A1 | H5A2 | 119.0° | 120.0° |
| C5A | OP4 | P | OP1 | 168.5° | 55.2° |
| C5A | OP4 | P | OP2 | 74.5° | 64.7° |
| C5A | OP4 | P | OP3 | 46.1° | 175.2° |
| OP4 | C5A | H5A1 | H5A2 | 119.1° | 120.1° |
| OP4 | P | OP1 | OP2 | 116.7° | 120.0° |
| OP4 | P | OP1 | OP3 | 117.2° | 120.0° |
| OP4 | P | OP2 | OP3 | 118.8° | 120.1° |
| P | OP4 | C5A | H5A1 | 81.2° | 55.1° |
| P | OP4 | C5A | H5A2 | 38.2° | 65.0° |
| OP4 | P | OP2 | HOP2 | 112.5° | 60.1° |
| OP4 | P | OP3 | HOP3 | 114.4° | 180.0° |
| OP1 | P | OP2 | OP3 | 128.6° | 120.0° |
| OP1 | P | OP2 | HOP2 | 0.0° | 180.0° |
| OP1 | P | OP3 | HOP3 | 0.0° | 60.1° |
| OP2 | P | OP3 | HOP3 | 125.7° | 59.9° |
| OP3 | P | OP2 | HOP2 | 128.6° | 60.0° |
| N4A | CAI | CBC | CBI | 172.5° | 179.9° |
| N4A | CAI | CBC | O2B | 8.4° | 173.9° |
| N4A | CAI | CBC | O3B | 172.0° | 6.1° |
| N4A | CAI | CBI | CGI | 122.6° | 173.7° |
| CAI | N4A | C4A | H4A1 | 66.4° | 122.7° |
| CAI | N4A | C4A | H4A2 | 53.9° | 2.7° |
| N4A | CAI | CBI | HBI | 57.4° | 6.2° |
| CAI | CBC | O2B | O3B | 179.7° | 179.9° |
| CBC | CAI | CBI | CGI | 49.5° | 6.4° |
| CAI | CBC | O3B | HOB3 | 179.7° | 179.9° |
| CBC | CAI | CBI | HBI | 130.5° | 173.7° |
| CBI | CAI | CBC | O2B | 164.1° | 6.0° |
| CBI | CAI | CBC | O3B | 15.5° | 174.0° |
| CAI | CBI | CGI | HBI | 180.0° | 179.9° |
| CAI | CBI | CGI | OET | 170.2° | 173.4° |
| CAI | CBI | CGI | HGI | 9.8° | 6.6° |
| O2B | CBC | O3B | HOB3 | 0.0° | 0.0° |
| CBI | CGI | OET | HGI | 180.0° | 179.9° |
| CBI | CGI | OET | CEI | 177.6° | 175.0° |
| CGI | OET | CEI | CFI | 103.2° | 175.1° |
| OET | CGI | CBI | HBI | 9.8° | 6.7° |
| CGI | OET | CEI | HEI1 | 17.2° | 55.1° |
| CGI | OET | CEI | HEI2 | 136.5° | 64.9° |
| OET | CEI | CFI | HEI1 | 120.4° | 120.0° |
| OET | CEI | CFI | HEI2 | 120.4° | 120.0° |
| OET | CEI | CFI | NI | 64.2° | 63.7° |
| CEI | OET | CGI | HGI | 2.4° | 5.1° |
| OET | CEI | HEI1 | HEI2 | 118.8° | 120.0° |
| OET | CEI | CFI | HFI1 | 175.6° | 176.3° |
| OET | CEI | CFI | HFI2 | 55.9° | 56.4° |
| CEI | CFI | NI | HFI1 | 120.1° | 120.1° |
| CEI | CFI | NI | HFI2 | 120.1° | 120.0° |
| CFI | CEI | HEI1 | HEI2 | 118.9° | 120.0° |
| CEI | CFI | HFI1 | HFI2 | 119.7° | 120.0° |
| CEI | CFI | NI | HNI1 | 180.0° | 175.2° |
| CEI | CFI | NI | HNI2 | 60.0° | 51.2° |
| NI | CFI | CEI | HEI1 | 56.1° | 56.4° |
| NI | CFI | CEI | HEI2 | 175.4° | 176.3° |
| NI | CFI | HFI1 | HFI2 | 119.6° | 120.0° |
| CFI | NI | HNI1 | HNI2 | 120.0° | 124.1° |
| H2A1 | C2A | H2A2 | H2A3 | 120.0° | 120.1° |
| HBI | CBI | CGI | HGI | 170.2° | 173.4° |
| HEI1 | CEI | CFI | HFI1 | 64.0° | 63.7° |
| HEI1 | CEI | CFI | HFI2 | 176.2° | 176.4° |
| HEI2 | CEI | CFI | HFI1 | 55.3° | 56.2° |
| HEI2 | CEI | CFI | HFI2 | 64.5° | 63.7° |
| HFI1 | CFI | NI | HNI1 | 59.9° | 64.7° |
| HFI1 | CFI | NI | HNI2 | 179.9° | 171.3° |
| HFI2 | CFI | NI | HNI1 | 59.9° | 55.3° |
| HFI2 | CFI | NI | HNI2 | 60.1° | 68.8° |
