PPE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.32Å | 1.37Å | Aromatic |
| N1 | C6 | doub | 1.32Å | 1.35Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C2 | C2A | sing | 1.51Å | 1.52Å | |
| C2 | C3 | doub | 1.39Å | 1.44Å | Aromatic |
| C2A | H2A1 | sing | 1.09Å | 1.11Å | |
| C2A | H2A2 | sing | 1.09Å | 1.11Å | |
| C2A | H2A3 | sing | 1.09Å | 1.12Å | |
| C3 | O3 | sing | 1.36Å | 1.36Å | |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | C4A | sing | 1.51Å | 1.52Å | |
| C4 | C5 | doub | 1.39Å | 1.43Å | Aromatic |
| C4A | NA | sing | 1.47Å | 1.52Å | |
| C4A | H4A1 | sing | 1.09Å | 1.11Å | |
| C4A | H4A2 | sing | 1.09Å | 1.12Å | |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C5A | sing | 1.51Å | 1.53Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C5A | OP4 | sing | 1.43Å | 1.38Å | |
| C5A | H5A1 | sing | 1.09Å | 1.12Å | |
| C5A | H5A2 | sing | 1.09Å | 1.11Å | |
| OP4 | P | sing | 1.61Å | 1.60Å | |
| P | OP1 | doub | 1.61Å | 1.44Å | |
| P | OP2 | sing | 1.61Å | 1.52Å | |
| P | OP3 | sing | 1.48Å | 1.51Å | |
| OP2 | HOP2 | sing | 0.97Å | 0.95Å | |
| OP3 | HOP3 | sing | 4.14Å | 0.95Å | |
| NA | CAA | sing | 1.47Å | 1.50Å | |
| NA | HNA | sing | 1.01Å | 1.02Å | |
| CAA | CBA | sing | 1.53Å | 1.52Å | |
| CAA | CA | sing | 1.51Å | 1.54Å | |
| CAA | HAA | sing | 1.09Å | 1.11Å | |
| CBA | CGA | sing | 1.53Å | 1.52Å | |
| CBA | HBA1 | sing | 1.09Å | 1.12Å | |
| CBA | HBA2 | sing | 1.09Å | 1.12Å | |
| CGA | CDA | sing | 1.51Å | 1.52Å | |
| CGA | HGA1 | sing | 1.09Å | 1.11Å | |
| CGA | HGA2 | sing | 1.09Å | 1.12Å | |
| CDA | OE1 | doub | 1.34Å | 1.21Å | |
| CDA | OE2 | sing | 1.21Å | 1.24Å | |
| OE2 | HOE2 | sing | 5.33Å | 0.95Å | |
| CA | OA | doub | 1.34Å | 1.36Å | |
| CA | OXT | sing | 1.21Å | 1.32Å | |
| OXT | HXT | sing | 4.26Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 121.6° | 121.8° |
| C2 | N1 | HN1 | 120.1° | 119.1° |
| N1 | C2 | C2A | 108.9° | 119.6° |
| N1 | C2 | C3 | 118.4° | 120.7° |
| C6 | N1 | HN1 | 118.4° | 119.1° |
| N1 | C6 | C5 | 118.4° | 120.9° |
| N1 | C6 | H6 | 119.7° | 119.6° |
| C2A | C2 | C3 | 132.6° | 119.7° |
| C2 | C2A | H2A1 | 108.9° | 109.4° |
| C2 | C2A | H2A2 | 112.4° | 109.5° |
| C2 | C2A | H2A3 | 112.4° | 109.6° |
| C2 | C3 | O3 | 111.4° | 120.5° |
| C2 | C3 | C4 | 123.5° | 119.1° |
| H2A1 | C2A | H2A2 | 112.4° | 109.5° |
| H2A1 | C2A | H2A3 | 112.4° | 109.5° |
| H2A2 | C2A | H2A3 | 98.0° | 109.4° |
| O3 | C3 | C4 | 125.1° | 120.4° |
| C3 | O3 | HO3 | 111.4° | 106.8° |
| C3 | C4 | C4A | 121.9° | 120.8° |
| C3 | C4 | C5 | 111.8° | 118.4° |
| C4A | C4 | C5 | 126.4° | 120.8° |
| C4 | C4A | NA | 102.6° | 109.5° |
| C4 | C4A | H4A1 | 114.8° | 109.5° |
| C4 | C4A | H4A2 | 114.8° | 109.5° |
| C4 | C5 | C6 | 126.4° | 119.2° |
| C4 | C5 | C5A | 122.5° | 120.4° |
| NA | C4A | H4A1 | 114.8° | 109.5° |
| NA | C4A | H4A2 | 114.8° | 109.5° |
| C4A | NA | CAA | 110.2° | 106.6° |
| C4A | NA | HNA | 111.9° | 106.6° |
| H4A1 | C4A | H4A2 | 95.6° | 109.5° |
| C6 | C5 | C5A | 111.1° | 120.4° |
| C5 | C6 | H6 | 121.9° | 119.5° |
| C5 | C5A | OP4 | 118.3° | 109.5° |
| C5 | C5A | H5A1 | 109.1° | 109.5° |
| C5 | C5A | H5A2 | 109.1° | 109.5° |
| OP4 | C5A | H5A1 | 109.0° | 109.4° |
| OP4 | C5A | H5A2 | 109.0° | 109.4° |
| C5A | OP4 | P | 123.1° | 106.8° |
| H5A1 | C5A | H5A2 | 101.0° | 109.4° |
| OP4 | P | OP1 | 112.8° | 109.4° |
| OP4 | P | OP2 | 104.4° | 109.5° |
| OP4 | P | OP3 | 103.0° | 109.5° |
| OP1 | P | OP2 | 121.5° | 109.5° |
| OP1 | P | OP3 | 103.2° | 109.5° |
| OP2 | P | OP3 | 110.5° | 109.5° |
| P | OP2 | HOP2 | 104.4° | 106.8° |
| P | OP3 | HOP3 | 103.0° | 69.4° |
| CAA | NA | HNA | 112.0° | 106.7° |
| NA | CAA | CBA | 111.2° | 109.4° |
| NA | CAA | CA | 110.5° | 109.5° |
| NA | CAA | HAA | 108.4° | 109.5° |
| CBA | CAA | CA | 111.6° | 109.5° |
| CBA | CAA | HAA | 107.1° | 109.4° |
| CAA | CBA | CGA | 114.5° | 109.5° |
| CAA | CBA | HBA1 | 110.4° | 109.5° |
| CAA | CBA | HBA2 | 110.4° | 109.4° |
| CA | CAA | HAA | 108.0° | 109.5° |
| CAA | CA | OA | 110.6° | 120.0° |
| CAA | CA | OXT | 124.6° | 120.0° |
| CGA | CBA | HBA1 | 110.4° | 109.5° |
| CGA | CBA | HBA2 | 110.4° | 109.5° |
| CBA | CGA | CDA | 110.4° | 109.4° |
| CBA | CGA | HGA1 | 111.9° | 109.5° |
| CBA | CGA | HGA2 | 111.8° | 109.5° |
| HBA1 | CBA | HBA2 | 99.8° | 109.5° |
| CDA | CGA | HGA1 | 111.8° | 109.4° |
| CDA | CGA | HGA2 | 111.8° | 109.5° |
| CGA | CDA | OE1 | 115.7° | 120.0° |
| CGA | CDA | OE2 | 113.9° | 120.0° |
| HGA1 | CGA | HGA2 | 98.6° | 109.5° |
| OE1 | CDA | OE2 | 130.4° | 120.1° |
| CDA | OE2 | HOE2 | 113.9° | 41.0° |
| OA | CA | OXT | 124.8° | 120.0° |
| CA | OXT | HXT | 124.6° | 69.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C6 | HN1 | 180.0° | 180.0° |
| N1 | C2 | C2A | C3 | 179.7° | 179.6° |
| N1 | C2 | C2A | H2A1 | 180.0° | 90.0° |
| N1 | C2 | C2A | H2A2 | 54.7° | 150.0° |
| N1 | C2 | C2A | H2A3 | 54.7° | 30.0° |
| N1 | C2 | C3 | O3 | 180.0° | 180.0° |
| N1 | C2 | C3 | C4 | 1.6° | 0.6° |
| C2 | N1 | C6 | C5 | 0.3° | 0.0° |
| C2 | N1 | C6 | H6 | 179.7° | 180.0° |
| C6 | N1 | C2 | C2A | 179.3° | 179.9° |
| C6 | N1 | C2 | C3 | 0.9° | 0.3° |
| N1 | C6 | C5 | C4 | 0.3° | 0.0° |
| N1 | C6 | C5 | H6 | 180.0° | 179.9° |
| N1 | C6 | C5 | C5A | 178.6° | 180.0° |
| HN1 | N1 | C2 | C2A | 0.7° | 0.1° |
| HN1 | N1 | C2 | C3 | 179.0° | 179.7° |
| HN1 | N1 | C6 | C5 | 179.7° | 180.0° |
| HN1 | N1 | C6 | H6 | 0.3° | 0.0° |
| C2 | C2A | H2A1 | H2A2 | 125.2° | 120.0° |
| C2 | C2A | H2A1 | H2A3 | 125.2° | 120.1° |
| C2 | C2A | H2A2 | H2A3 | 118.3° | 120.1° |
| C2A | C2 | C3 | O3 | 0.3° | 0.3° |
| C2A | C2 | C3 | C4 | 178.7° | 179.7° |
| C3 | C2 | C2A | H2A1 | 0.3° | 90.3° |
| C3 | C2 | C2A | H2A2 | 125.5° | 29.7° |
| C3 | C2 | C2A | H2A3 | 125.0° | 149.7° |
| C2 | C3 | O3 | C4 | 178.3° | 179.4° |
| C2 | C3 | O3 | HO3 | 180.0° | 90.5° |
| C2 | C3 | C4 | C4A | 178.8° | 179.7° |
| C2 | C3 | C4 | C5 | 1.5° | 0.6° |
| H2A1 | C2A | H2A2 | H2A3 | 118.4° | 120.0° |
| O3 | C3 | C4 | C4A | 0.6° | 0.3° |
| O3 | C3 | C4 | C5 | 179.6° | 180.0° |
| C4 | C3 | O3 | HO3 | 1.7° | 90.1° |
| C3 | C4 | C4A | C5 | 179.7° | 179.7° |
| C3 | C4 | C4A | NA | 33.1° | 89.7° |
| C3 | C4 | C4A | H4A1 | 92.2° | 30.3° |
| C3 | C4 | C4A | H4A2 | 158.4° | 150.3° |
| C3 | C4 | C5 | C6 | 0.8° | 0.3° |
| C3 | C4 | C5 | C5A | 178.9° | 179.7° |
| C4 | C4A | NA | H4A1 | 125.3° | 120.0° |
| C4 | C4A | NA | H4A2 | 125.3° | 120.0° |
| C4 | C4A | H4A1 | H4A2 | 120.7° | 120.0° |
| C4A | C4 | C5 | C6 | 179.4° | 180.0° |
| C4A | C4 | C5 | C5A | 1.3° | 0.0° |
| C4 | C4A | NA | CAA | 148.2° | 180.0° |
| C4 | C4A | NA | HNA | 23.0° | 66.3° |
| C5 | C4 | C4A | NA | 147.2° | 90.0° |
| C5 | C4 | C4A | H4A1 | 87.5° | 150.0° |
| C5 | C4 | C4A | H4A2 | 21.9° | 30.0° |
| C4 | C5 | C6 | C5A | 178.3° | 180.0° |
| C4 | C5 | C6 | H6 | 179.7° | 180.0° |
| C4 | C5 | C5A | OP4 | 21.8° | 180.0° |
| C4 | C5 | C5A | H5A1 | 147.1° | 60.0° |
| C4 | C5 | C5A | H5A2 | 103.4° | 60.0° |
| NA | C4A | H4A1 | H4A2 | 120.7° | 120.0° |
| C4A | NA | CAA | HNA | 125.2° | 113.7° |
| C4A | NA | CAA | CBA | 51.9° | 155.0° |
| C4A | NA | CAA | CA | 176.3° | 85.0° |
| C4A | NA | CAA | HAA | 65.6° | 35.0° |
| H4A1 | C4A | NA | CAA | 22.9° | 60.0° |
| H4A1 | C4A | NA | HNA | 102.4° | 173.7° |
| H4A2 | C4A | NA | CAA | 86.5° | 60.0° |
| H4A2 | C4A | NA | HNA | 148.3° | 53.7° |
| C6 | C5 | C5A | OP4 | 159.8° | 0.0° |
| C6 | C5 | C5A | H5A1 | 34.6° | 120.0° |
| C6 | C5 | C5A | H5A2 | 74.9° | 120.0° |
| C5A | C5 | C6 | H6 | 1.5° | 0.0° |
| C5 | C5A | OP4 | H5A1 | 125.3° | 120.0° |
| C5 | C5A | OP4 | H5A2 | 125.3° | 120.1° |
| C5 | C5A | H5A1 | H5A2 | 114.8° | 120.1° |
| C5 | C5A | OP4 | P | 167.0° | 180.0° |
| OP4 | C5A | H5A1 | H5A2 | 114.7° | 119.9° |
| C5A | OP4 | P | OP1 | 70.9° | 175.0° |
| C5A | OP4 | P | OP2 | 155.2° | 65.0° |
| C5A | OP4 | P | OP3 | 39.7° | 55.0° |
| H5A1 | C5A | OP4 | P | 41.7° | 60.0° |
| H5A2 | C5A | OP4 | P | 67.7° | 59.9° |
| OP4 | P | OP1 | OP2 | 125.1° | 120.0° |
| OP4 | P | OP1 | OP3 | 110.5° | 120.0° |
| OP4 | P | OP2 | OP3 | 110.1° | 120.1° |
| OP4 | P | OP2 | HOP2 | 180.0° | 60.0° |
| OP4 | P | OP3 | HOP3 | 180.0° | 48.7° |
| OP1 | P | OP2 | OP3 | 121.0° | 120.0° |
| OP1 | P | OP2 | HOP2 | 51.1° | 60.0° |
| OP1 | P | OP3 | HOP3 | 62.4° | 168.7° |
| OP2 | P | OP3 | HOP3 | 68.9° | 71.3° |
| OP3 | P | OP2 | HOP2 | 69.9° | 180.0° |
| NA | CAA | CBA | CA | 123.8° | 120.0° |
| NA | CAA | CBA | HAA | 118.2° | 120.0° |
| NA | CAA | CA | HAA | 118.3° | 120.1° |
| NA | CAA | CBA | CGA | 81.1° | 65.0° |
| NA | CAA | CBA | HBA1 | 153.7° | 55.0° |
| NA | CAA | CBA | HBA2 | 44.3° | 175.0° |
| NA | CAA | CA | OA | 27.4° | 180.0° |
| NA | CAA | CA | OXT | 154.6° | 0.1° |
| HNA | NA | CAA | CBA | 177.1° | 41.3° |
| HNA | NA | CAA | CA | 58.5° | 161.3° |
| HNA | NA | CAA | HAA | 59.6° | 78.7° |
| CBA | CAA | CA | HAA | 117.5° | 120.0° |
| CAA | CBA | CGA | HBA1 | 125.3° | 120.0° |
| CAA | CBA | CGA | HBA2 | 125.3° | 120.0° |
| CAA | CBA | HBA1 | HBA2 | 116.2° | 120.0° |
| CAA | CBA | CGA | CDA | 66.7° | 180.0° |
| CAA | CBA | CGA | HGA1 | 58.6° | 60.0° |
| CAA | CBA | CGA | HGA2 | 168.1° | 60.0° |
| CBA | CAA | CA | OA | 151.6° | 60.0° |
| CBA | CAA | CA | OXT | 30.4° | 120.0° |
| CA | CAA | CBA | CGA | 42.8° | 175.0° |
| CA | CAA | CBA | HBA1 | 82.5° | 65.0° |
| CA | CAA | CBA | HBA2 | 168.1° | 55.0° |
| CAA | CA | OA | OXT | 178.0° | 180.0° |
| CAA | CA | OXT | HXT | 180.0° | 8.6° |
| HAA | CAA | CBA | CGA | 160.7° | 55.0° |
| HAA | CAA | CBA | HBA1 | 35.5° | 175.0° |
| HAA | CAA | CBA | HBA2 | 74.0° | 65.0° |
| HAA | CAA | CA | OA | 91.0° | 60.0° |
| HAA | CAA | CA | OXT | 87.1° | 120.0° |
| CGA | CBA | HBA1 | HBA2 | 116.2° | 120.0° |
| CBA | CGA | CDA | HGA1 | 125.3° | 119.9° |
| CBA | CGA | CDA | HGA2 | 125.2° | 120.0° |
| CBA | CGA | HGA1 | HGA2 | 117.8° | 120.1° |
| CBA | CGA | CDA | OE1 | 93.6° | 180.0° |
| CBA | CGA | CDA | OE2 | 88.5° | 0.0° |
| HBA1 | CBA | CGA | CDA | 168.0° | 60.0° |
| HBA1 | CBA | CGA | HGA1 | 66.7° | 179.9° |
| HBA1 | CBA | CGA | HGA2 | 42.8° | 60.0° |
| HBA2 | CBA | CGA | CDA | 58.6° | 60.0° |
| HBA2 | CBA | CGA | HGA1 | 176.1° | 59.9° |
| HBA2 | CBA | CGA | HGA2 | 66.6° | 180.0° |
| CDA | CGA | HGA1 | HGA2 | 117.8° | 120.0° |
| CGA | CDA | OE1 | OE2 | 177.5° | 180.0° |
| CGA | CDA | OE2 | HOE2 | 180.0° | 23.9° |
| HGA1 | CGA | CDA | OE1 | 31.7° | 60.0° |
| HGA1 | CGA | CDA | OE2 | 146.3° | 120.0° |
| HGA2 | CGA | CDA | OE1 | 141.2° | 60.0° |
| HGA2 | CGA | CDA | OE2 | 36.7° | 120.0° |
| OE1 | CDA | OE2 | HOE2 | 2.5° | 156.1° |
| OA | CA | OXT | HXT | 2.3° | 171.4° |
