PLI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OP2 | P | doub | 1.48Å | 1.50Å | |
| P | OP1 | sing | 1.61Å | 1.50Å | |
| P | OP3 | sing | 1.61Å | 1.50Å | |
| P | OP4 | sing | 1.61Å | 1.61Å | |
| OP4 | C5A | sing | 1.43Å | 1.46Å | |
| C5A | C5 | sing | 1.51Å | 1.52Å | |
| C5 | C6 | doub | 1.35Å | 1.40Å | |
| C5 | C4 | sing | 1.41Å | 1.47Å | |
| C6 | N1 | sing | 1.36Å | 1.37Å | |
| N1 | C2 | sing | 1.36Å | 1.34Å | |
| C2 | C2A | sing | 1.51Å | 1.51Å | |
| C2 | C3 | doub | 1.36Å | 1.49Å | |
| C3 | O3A | sing | 1.36Å | 1.33Å | |
| C3 | C4 | sing | 1.42Å | 1.48Å | |
| C4 | C4A | doub | 1.41Å | 1.49Å | |
| C4A | N | sing | 1.32Å | 1.31Å | |
| N | CA | doub | 1.33Å | 1.35Å | |
| CA | CB | sing | 1.51Å | 1.52Å | |
| CA | C | sing | 1.40Å | 1.44Å | |
| C | O | doub | 1.22Å | 1.25Å | |
| C | OXT | sing | 1.35Å | 1.26Å | |
| OP1 | HP1 | sing | 0.97Å | 0.95Å | |
| OP3 | HP3 | sing | 0.97Å | 0.95Å | |
| C5A | H5A1 | sing | 1.09Å | 1.10Å | |
| C5A | H5A2 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C2A | H2A1 | sing | 1.09Å | 1.10Å | |
| C2A | H2A2 | sing | 1.09Å | 1.10Å | |
| C2A | H2A3 | sing | 1.09Å | 1.10Å | |
| O3A | H3A | sing | 0.97Å | 0.95Å | |
| C4A | H4A | sing | 1.08Å | 1.08Å | |
| CB | HBC1 | sing | 1.09Å | 1.10Å | |
| CB | HBC2 | sing | 1.09Å | 1.10Å | |
| CB | HBC3 | sing | 1.09Å | 1.10Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OP2 | P | OP1 | 109.2° | 109.5° |
| OP2 | P | OP3 | 117.4° | 109.5° |
| OP2 | P | OP4 | 107.1° | 109.4° |
| OP1 | P | OP3 | 112.3° | 109.5° |
| OP1 | P | OP4 | 105.9° | 109.4° |
| P | OP1 | HP1 | 109.5° | 114.0° |
| OP3 | P | OP4 | 104.1° | 109.5° |
| P | OP3 | HP3 | 109.5° | 114.0° |
| P | OP4 | C5A | 120.8° | 123.0° |
| OP4 | C5A | C5 | 107.6° | 109.5° |
| OP4 | C5A | H5A1 | 110.1° | 109.4° |
| OP4 | C5A | H5A2 | 110.5° | 109.5° |
| C5A | C5 | C6 | 121.0° | 120.3° |
| C5A | C5 | C4 | 120.5° | 120.3° |
| C5 | C5A | H5A1 | 110.1° | 109.4° |
| C5 | C5A | H5A2 | 110.5° | 109.5° |
| C6 | C5 | C4 | 118.5° | 119.3° |
| C5 | C6 | N1 | 121.5° | 120.8° |
| C5 | C6 | H6 | 119.3° | 119.6° |
| C5 | C4 | C3 | 118.5° | 118.6° |
| C5 | C4 | C4A | 120.2° | 120.7° |
| C6 | N1 | C2 | 125.6° | 121.5° |
| N1 | C6 | H6 | 119.2° | 119.6° |
| C6 | N1 | H1 | 117.2° | 119.3° |
| N1 | C2 | C2A | 121.9° | 119.7° |
| N1 | C2 | C3 | 118.1° | 120.6° |
| C2 | N1 | H1 | 117.2° | 119.3° |
| C2A | C2 | C3 | 120.0° | 119.7° |
| C2 | C2A | H2A1 | 109.5° | 109.4° |
| C2 | C2A | H2A2 | 109.5° | 109.4° |
| C2 | C2A | H2A3 | 109.4° | 109.4° |
| C2 | C3 | O3A | 121.2° | 120.4° |
| C2 | C3 | C4 | 117.9° | 119.2° |
| O3A | C3 | C4 | 120.9° | 120.4° |
| C3 | O3A | H3A | 109.5° | 114.0° |
| C3 | C4 | C4A | 121.3° | 120.7° |
| C4 | C4A | N | 117.6° | 120.0° |
| C4 | C4A | H4A | 121.2° | 120.0° |
| C4A | N | CA | 123.7° | 120.0° |
| N | C4A | H4A | 121.2° | 120.0° |
| N | CA | CB | 122.6° | 120.0° |
| N | CA | C | 114.6° | 120.0° |
| CB | CA | C | 122.7° | 120.0° |
| CA | CB | HBC1 | 109.5° | 109.5° |
| CA | CB | HBC2 | 109.5° | 109.5° |
| CA | CB | HBC3 | 109.5° | 109.5° |
| CA | C | O | 120.7° | 120.0° |
| CA | C | OXT | 116.3° | 120.0° |
| O | C | OXT | 123.0° | 120.0° |
| C | OXT | HXT | 109.5° | 114.0° |
| H5A1 | C5A | H5A2 | 108.1° | 109.5° |
| H2A1 | C2A | H2A2 | 109.5° | 109.5° |
| H2A1 | C2A | H2A3 | 109.5° | 109.5° |
| H2A2 | C2A | H2A3 | 109.5° | 109.5° |
| HBC1 | CB | HBC2 | 109.5° | 109.5° |
| HBC1 | CB | HBC3 | 109.4° | 109.5° |
| HBC2 | CB | HBC3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OP2 | P | OP1 | OP3 | 132.0° | 120.0° |
| OP2 | P | OP1 | OP4 | 115.0° | 120.0° |
| OP2 | P | OP3 | OP4 | 118.1° | 120.0° |
| OP2 | P | OP4 | C5A | 63.7° | 55.0° |
| OP2 | P | OP1 | HP1 | 3.6° | 180.0° |
| OP2 | P | OP3 | HP3 | 33.4° | 60.1° |
| OP1 | P | OP3 | OP4 | 114.1° | 120.0° |
| OP1 | P | OP4 | C5A | 52.7° | 65.0° |
| OP1 | P | OP3 | HP3 | 94.4° | 60.0° |
| OP3 | P | OP4 | C5A | 171.3° | 175.0° |
| OP3 | P | OP1 | HP1 | 128.5° | 60.0° |
| P | OP4 | C5A | C5 | 146.6° | 180.0° |
| OP4 | P | OP1 | HP1 | 118.5° | 60.0° |
| OP4 | P | OP3 | HP3 | 151.5° | 180.0° |
| P | OP4 | C5A | H5A1 | 26.6° | 60.1° |
| P | OP4 | C5A | H5A2 | 92.7° | 60.0° |
| OP4 | C5A | C5 | H5A1 | 120.0° | 119.9° |
| OP4 | C5A | C5 | H5A2 | 120.7° | 120.1° |
| OP4 | C5A | C5 | C6 | 99.4° | 0.0° |
| OP4 | C5A | C5 | C4 | 77.6° | 179.7° |
| OP4 | C5A | H5A1 | H5A2 | 120.8° | 120.0° |
| C5A | C5 | C6 | C4 | 177.1° | 179.7° |
| C5A | C5 | C6 | N1 | 179.3° | 180.0° |
| C5A | C5 | C4 | C3 | 178.0° | 179.7° |
| C5A | C5 | C4 | C4A | 2.2° | 0.1° |
| C5 | C5A | H5A1 | H5A2 | 120.7° | 120.0° |
| C5A | C5 | C6 | H6 | 0.7° | 0.1° |
| C5 | C6 | N1 | H6 | 180.0° | 179.9° |
| C5 | C6 | N1 | C2 | 1.7° | 0.0° |
| C6 | C5 | C4 | C3 | 1.0° | 0.6° |
| C6 | C5 | C4 | C4A | 179.3° | 179.8° |
| C6 | C5 | C5A | H5A1 | 140.6° | 119.9° |
| C6 | C5 | C5A | H5A2 | 21.3° | 120.0° |
| C5 | C6 | N1 | H1 | 178.3° | 180.0° |
| C4 | C5 | C6 | N1 | 2.2° | 0.3° |
| C5 | C4 | C3 | C2 | 0.8° | 0.5° |
| C5 | C4 | C3 | O3A | 177.9° | 179.8° |
| C5 | C4 | C3 | C4A | 179.7° | 179.7° |
| C5 | C4 | C4A | N | 176.1° | 180.0° |
| C4 | C5 | C5A | H5A1 | 42.4° | 59.7° |
| C4 | C5 | C5A | H5A2 | 161.7° | 60.3° |
| C4 | C5 | C6 | H6 | 177.8° | 179.8° |
| C5 | C4 | C4A | H4A | 3.9° | 0.1° |
| C6 | N1 | C2 | H1 | 180.0° | 180.0° |
| C6 | N1 | C2 | C2A | 178.9° | 180.0° |
| C6 | N1 | C2 | C3 | 0.2° | 0.0° |
| N1 | C2 | C2A | C3 | 178.6° | 180.0° |
| N1 | C2 | C3 | O3A | 178.5° | 179.9° |
| N1 | C2 | C3 | C4 | 1.4° | 0.3° |
| C2 | N1 | C6 | H6 | 178.3° | 179.9° |
| N1 | C2 | C2A | H2A1 | 30.7° | 0.0° |
| N1 | C2 | C2A | H2A2 | 150.7° | 120.0° |
| N1 | C2 | C2A | H2A3 | 89.3° | 120.0° |
| C2A | C2 | C3 | O3A | 2.8° | 0.1° |
| C2A | C2 | C3 | C4 | 179.9° | 179.7° |
| C2A | C2 | N1 | H1 | 1.1° | 0.0° |
| C2 | C2A | H2A1 | H2A2 | 120.0° | 119.9° |
| C2 | C2A | H2A1 | H2A3 | 120.0° | 120.0° |
| C2 | C2A | H2A2 | H2A3 | 120.0° | 120.0° |
| C2 | C3 | O3A | C4 | 177.1° | 179.7° |
| C2 | C3 | C4 | C4A | 179.0° | 179.8° |
| C3 | C2 | N1 | H1 | 179.8° | 180.0° |
| C3 | C2 | C2A | H2A1 | 147.9° | 180.0° |
| C3 | C2 | C2A | H2A2 | 27.9° | 60.0° |
| C3 | C2 | C2A | H2A3 | 92.1° | 60.0° |
| C2 | C3 | O3A | H3A | 23.9° | 0.0° |
| O3A | C3 | C4 | C4A | 1.8° | 0.1° |
| C3 | C4 | C4A | N | 3.6° | 0.3° |
| C4 | C3 | O3A | H3A | 159.0° | 179.7° |
| C3 | C4 | C4A | H4A | 176.4° | 179.8° |
| C4 | C4A | N | H4A | 180.0° | 179.9° |
| C4 | C4A | N | CA | 169.0° | 179.9° |
| C4A | N | CA | CB | 6.5° | 0.0° |
| C4A | N | CA | C | 174.2° | 180.0° |
| N | CA | CB | C | 179.2° | 179.9° |
| N | CA | C | O | 172.9° | 180.0° |
| N | CA | C | OXT | 7.9° | 0.0° |
| CA | N | C4A | H4A | 11.0° | 0.0° |
| N | CA | CB | HBC1 | 159.9° | 90.0° |
| N | CA | CB | HBC2 | 80.1° | 150.0° |
| N | CA | CB | HBC3 | 39.9° | 30.1° |
| CB | CA | C | O | 6.3° | 0.1° |
| CB | CA | C | OXT | 172.9° | 180.0° |
| CA | CB | HBC1 | HBC2 | 120.0° | 120.0° |
| CA | CB | HBC1 | HBC3 | 120.0° | 120.0° |
| CA | CB | HBC2 | HBC3 | 120.0° | 120.0° |
| CA | C | O | OXT | 179.1° | 180.0° |
| C | CA | CB | HBC1 | 20.9° | 90.0° |
| C | CA | CB | HBC2 | 99.1° | 30.1° |
| C | CA | CB | HBC3 | 140.9° | 150.0° |
| CA | C | OXT | HXT | 179.2° | 180.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| H6 | C6 | N1 | H1 | 1.7° | 0.1° |
| H2A1 | C2A | H2A2 | H2A3 | 120.0° | 120.1° |
| HBC1 | CB | HBC2 | HBC3 | 120.0° | 120.0° |
