PLA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.36Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.36Å | Aromatic |
| C2 | C2A | sing | 1.51Å | 1.50Å | |
| C2 | C3 | sing | 1.39Å | 1.41Å | 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 | 1.31Å | |
| C3 | C4 | doub | 1.39Å | 1.42Å | Aromatic |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | C4A | sing | 1.51Å | 1.44Å | |
| C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C4A | N | sing | 1.47Å | 1.40Å | |
| C4A | H4A1 | sing | 1.09Å | 1.12Å | |
| C4A | H4A2 | sing | 1.09Å | 1.12Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C5A | sing | 1.51Å | 1.51Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C5A | O4P | sing | 1.43Å | 1.38Å | |
| C5A | H5A1 | sing | 1.09Å | 1.12Å | |
| C5A | H5A2 | sing | 1.09Å | 1.11Å | |
| O4P | P | sing | 1.61Å | 1.61Å | |
| P | O1P | doub | 1.48Å | 1.53Å | |
| P | O2P | sing | 1.61Å | 1.54Å | |
| P | O3P | sing | 1.61Å | 1.57Å | |
| O2P | HOP2 | sing | 0.97Å | 0.95Å | |
| O3P | HOP3 | sing | 0.97Å | 0.95Å | |
| N | CA | sing | 1.47Å | 1.47Å | |
| N | HN | sing | 1.01Å | 1.02Å | |
| CA | CB1 | sing | 1.53Å | 1.53Å | |
| CA | CB2 | sing | 1.53Å | 1.52Å | |
| CA | C | sing | 1.51Å | 1.55Å | |
| CB1 | CG | sing | 1.51Å | 1.53Å | |
| CB1 | HB11 | sing | 1.09Å | 1.11Å | |
| CB1 | HB12 | sing | 1.09Å | 1.12Å | |
| CB2 | HB21 | sing | 1.09Å | 1.12Å | |
| CB2 | HB22 | sing | 1.09Å | 1.12Å | |
| CB2 | HB23 | sing | 1.09Å | 1.12Å | |
| CG | OD1 | doub | 1.21Å | 1.25Å | |
| CG | OD2 | sing | 1.34Å | 1.27Å | |
| OD2 | HOD | sing | 0.97Å | 0.95Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| C | OXT | sing | 1.34Å | 1.26Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 123.6° | 121.8° |
| N1 | C2 | C2A | 116.6° | 119.7° |
| N1 | C2 | C3 | 119.1° | 120.7° |
| N1 | C6 | C5 | 118.1° | 120.8° |
| N1 | C6 | H6 | 119.5° | 119.6° |
| C2A | C2 | C3 | 124.3° | 119.6° |
| C2 | C2A | H2A1 | 116.6° | 109.5° |
| C2 | C2A | H2A2 | 109.6° | 109.5° |
| C2 | C2A | H2A3 | 109.6° | 109.4° |
| C2 | C3 | O3 | 121.3° | 120.4° |
| C2 | C3 | C4 | 118.7° | 119.1° |
| H2A1 | C2A | H2A2 | 109.7° | 109.5° |
| H2A1 | C2A | H2A3 | 109.6° | 109.5° |
| H2A2 | C2A | H2A3 | 100.5° | 109.4° |
| O3 | C3 | C4 | 119.9° | 120.5° |
| C3 | O3 | HO3 | 121.3° | 106.8° |
| C3 | C4 | C4A | 117.1° | 120.9° |
| C3 | C4 | C5 | 119.5° | 118.4° |
| C4A | C4 | C5 | 123.3° | 120.8° |
| C4 | C4A | N | 122.4° | 109.5° |
| C4 | C4A | H4A1 | 107.6° | 109.4° |
| C4 | C4A | H4A2 | 107.6° | 109.5° |
| C4 | C5 | C6 | 120.9° | 119.2° |
| C4 | C5 | C5A | 124.3° | 120.4° |
| N | C4A | H4A1 | 107.6° | 109.5° |
| N | C4A | H4A2 | 107.6° | 109.5° |
| C4A | N | CA | 128.1° | 106.7° |
| C4A | N | HN | 105.7° | 106.7° |
| H4A1 | C4A | H4A2 | 102.1° | 109.5° |
| C6 | C5 | C5A | 114.8° | 120.4° |
| C5 | C6 | H6 | 122.3° | 119.5° |
| C5 | C5A | O4P | 120.2° | 109.5° |
| C5 | C5A | H5A1 | 108.4° | 109.5° |
| C5 | C5A | H5A2 | 108.4° | 109.4° |
| O4P | C5A | H5A1 | 108.3° | 109.5° |
| O4P | C5A | H5A2 | 108.4° | 109.4° |
| C5A | O4P | P | 122.7° | 106.9° |
| H5A1 | C5A | H5A2 | 101.6° | 109.4° |
| O4P | P | O1P | 104.9° | 109.4° |
| O4P | P | O2P | 108.1° | 109.5° |
| O4P | P | O3P | 103.4° | 109.5° |
| O1P | P | O2P | 115.4° | 109.5° |
| O1P | P | O3P | 113.4° | 109.4° |
| O2P | P | O3P | 110.7° | 109.5° |
| P | O2P | HOP2 | 108.1° | 106.8° |
| P | O3P | HOP3 | 103.4° | 106.7° |
| CA | N | HN | 105.7° | 106.8° |
| N | CA | CB1 | 115.4° | 109.5° |
| N | CA | CB2 | 109.6° | 109.4° |
| N | CA | C | 108.6° | 109.5° |
| CB1 | CA | CB2 | 107.7° | 109.4° |
| CB1 | CA | C | 108.0° | 109.4° |
| CA | CB1 | CG | 114.0° | 109.5° |
| CA | CB1 | HB11 | 110.5° | 109.4° |
| CA | CB1 | HB12 | 110.5° | 109.5° |
| CB2 | CA | C | 107.3° | 109.6° |
| CA | CB2 | HB21 | 109.6° | 109.6° |
| CA | CB2 | HB22 | 112.2° | 109.4° |
| CA | CB2 | HB23 | 112.2° | 109.5° |
| CA | C | O | 122.2° | 120.0° |
| CA | C | OXT | 117.9° | 120.0° |
| CG | CB1 | HB11 | 110.6° | 109.5° |
| CG | CB1 | HB12 | 110.6° | 109.5° |
| CB1 | CG | OD1 | 124.2° | 120.0° |
| CB1 | CG | OD2 | 114.7° | 120.0° |
| HB11 | CB1 | HB12 | 99.7° | 109.4° |
| HB21 | CB2 | HB22 | 112.2° | 109.4° |
| HB21 | CB2 | HB23 | 112.2° | 109.4° |
| HB22 | CB2 | HB23 | 98.2° | 109.5° |
| OD1 | CG | OD2 | 121.1° | 120.0° |
| CG | OD2 | HOD | 114.7° | 120.1° |
| O | C | OXT | 118.9° | 120.0° |
| C | OXT | HXT | 117.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C2A | C3 | 178.9° | 179.7° |
| N1 | C2 | C2A | H2A1 | 179.9° | 89.9° |
| N1 | C2 | C2A | H2A2 | 54.7° | 150.0° |
| N1 | C2 | C2A | H2A3 | 54.7° | 30.1° |
| N1 | C2 | C3 | O3 | 178.5° | 180.0° |
| N1 | C2 | C3 | C4 | 1.8° | 0.5° |
| C2 | N1 | C6 | C5 | 0.8° | 0.1° |
| C2 | N1 | C6 | H6 | 179.2° | 180.0° |
| C6 | N1 | C2 | C2A | 179.2° | 180.0° |
| C6 | N1 | C2 | C3 | 0.2° | 0.3° |
| N1 | C6 | C5 | C4 | 0.3° | 0.1° |
| N1 | C6 | C5 | H6 | 180.0° | 179.9° |
| N1 | C6 | C5 | C5A | 176.8° | 180.0° |
| C2 | C2A | H2A1 | H2A2 | 125.3° | 120.0° |
| C2 | C2A | H2A1 | H2A3 | 125.2° | 120.0° |
| C2 | C2A | H2A2 | H2A3 | 115.4° | 119.9° |
| C2A | C2 | C3 | O3 | 2.6° | 0.3° |
| C2A | C2 | C3 | C4 | 179.3° | 179.8° |
| C3 | C2 | C2A | H2A1 | 1.0° | 90.3° |
| C3 | C2 | C2A | H2A2 | 126.4° | 29.7° |
| C3 | C2 | C2A | H2A3 | 124.2° | 149.6° |
| C2 | C3 | O3 | C4 | 176.7° | 179.5° |
| C2 | C3 | O3 | HO3 | 180.0° | 90.6° |
| C2 | C3 | C4 | C4A | 177.8° | 179.7° |
| C2 | C3 | C4 | C5 | 2.3° | 0.5° |
| H2A1 | C2A | H2A2 | H2A3 | 115.3° | 120.0° |
| O3 | C3 | C4 | C4A | 1.0° | 0.2° |
| O3 | C3 | C4 | C5 | 179.1° | 179.9° |
| C4 | C3 | O3 | HO3 | 3.4° | 89.9° |
| C3 | C4 | C4A | C5 | 179.9° | 179.9° |
| C3 | C4 | C4A | N | 26.9° | 89.8° |
| C3 | C4 | C4A | H4A1 | 98.4° | 30.2° |
| C3 | C4 | C4A | H4A2 | 152.3° | 150.2° |
| C3 | C4 | C5 | C6 | 1.3° | 0.2° |
| C3 | C4 | C5 | C5A | 178.1° | 179.7° |
| C4 | C4A | N | H4A1 | 125.3° | 120.0° |
| C4 | C4A | N | H4A2 | 125.3° | 120.0° |
| C4 | C4A | H4A1 | H4A2 | 113.1° | 120.0° |
| C4A | C4 | C5 | C6 | 178.8° | 180.0° |
| C4A | C4 | C5 | C5A | 2.0° | 0.2° |
| C4 | C4A | N | CA | 177.5° | 179.9° |
| C4 | C4A | N | HN | 52.3° | 66.2° |
| C5 | C4 | C4A | N | 153.1° | 90.1° |
| C5 | C4 | C4A | H4A1 | 81.6° | 149.9° |
| C5 | C4 | C4A | H4A2 | 27.8° | 29.9° |
| C4 | C5 | C6 | C5A | 177.0° | 179.8° |
| C4 | C5 | C6 | H6 | 179.7° | 180.0° |
| C4 | C5 | C5A | O4P | 68.0° | 179.9° |
| C4 | C5 | C5A | H5A1 | 166.8° | 59.8° |
| C4 | C5 | C5A | H5A2 | 57.3° | 60.1° |
| N | C4A | H4A1 | H4A2 | 113.2° | 120.0° |
| C4A | N | CA | HN | 125.2° | 113.8° |
| C4A | N | CA | CB1 | 61.5° | 180.0° |
| C4A | N | CA | CB2 | 60.3° | 60.1° |
| C4A | N | CA | C | 177.1° | 60.1° |
| H4A1 | C4A | N | CA | 52.2° | 60.0° |
| H4A1 | C4A | N | HN | 73.0° | 173.8° |
| H4A2 | C4A | N | CA | 57.2° | 60.0° |
| H4A2 | C4A | N | HN | 177.6° | 53.8° |
| C6 | C5 | C5A | O4P | 115.1° | 0.1° |
| C6 | C5 | C5A | H5A1 | 10.1° | 120.0° |
| C6 | C5 | C5A | H5A2 | 119.7° | 120.0° |
| C5A | C5 | C6 | H6 | 3.2° | 0.1° |
| C5 | C5A | O4P | H5A1 | 125.2° | 120.1° |
| C5 | C5A | O4P | H5A2 | 125.2° | 119.9° |
| C5 | C5A | H5A1 | H5A2 | 114.0° | 120.0° |
| C5 | C5A | O4P | P | 175.9° | 180.0° |
| O4P | C5A | H5A1 | H5A2 | 114.0° | 119.9° |
| C5A | O4P | P | O1P | 109.8° | 60.0° |
| C5A | O4P | P | O2P | 13.9° | 180.0° |
| C5A | O4P | P | O3P | 131.2° | 59.9° |
| H5A1 | C5A | O4P | P | 50.6° | 59.9° |
| H5A2 | C5A | O4P | P | 58.9° | 60.0° |
| O4P | P | O1P | O2P | 118.8° | 120.0° |
| O4P | P | O1P | O3P | 112.0° | 120.0° |
| O4P | P | O2P | O3P | 112.5° | 120.1° |
| O4P | P | O2P | HOP2 | 180.0° | 180.0° |
| O4P | P | O3P | HOP3 | 180.0° | 60.1° |
| O1P | P | O2P | O3P | 130.5° | 120.0° |
| O1P | P | O2P | HOP2 | 63.0° | 60.1° |
| O1P | P | O3P | HOP3 | 67.1° | 180.0° |
| O2P | P | O3P | HOP3 | 64.5° | 60.0° |
| O3P | P | O2P | HOP2 | 67.4° | 60.0° |
| N | CA | CB1 | CB2 | 122.7° | 119.9° |
| N | CA | CB1 | C | 121.7° | 120.0° |
| N | CA | CB2 | C | 117.7° | 120.1° |
| N | CA | CB1 | CG | 41.8° | 180.0° |
| N | CA | CB1 | HB11 | 167.1° | 59.9° |
| N | CA | CB1 | HB12 | 83.5° | 60.0° |
| N | CA | CB2 | HB21 | 180.0° | 60.0° |
| N | CA | CB2 | HB22 | 54.7° | 180.0° |
| N | CA | CB2 | HB23 | 54.7° | 60.1° |
| N | CA | C | O | 178.4° | 150.0° |
| N | CA | C | OXT | 9.9° | 29.9° |
| HN | N | CA | CB1 | 173.3° | 66.2° |
| HN | N | CA | CB2 | 65.0° | 53.7° |
| HN | N | CA | C | 51.9° | 173.8° |
| CB1 | CA | CB2 | C | 116.1° | 119.9° |
| CA | CB1 | CG | HB11 | 125.3° | 120.0° |
| CA | CB1 | CG | HB12 | 125.2° | 120.0° |
| CA | CB1 | HB11 | HB12 | 116.4° | 119.9° |
| CB1 | CA | CB2 | HB21 | 53.7° | 60.0° |
| CB1 | CA | CB2 | HB22 | 179.0° | 60.0° |
| CB1 | CA | CB2 | HB23 | 71.5° | 180.0° |
| CA | CB1 | CG | OD1 | 56.8° | 0.0° |
| CA | CB1 | CG | OD2 | 122.3° | 180.0° |
| CB1 | CA | C | O | 52.6° | 90.0° |
| CB1 | CA | C | OXT | 115.9° | 90.1° |
| CB2 | CA | CB1 | CG | 164.6° | 60.0° |
| CB2 | CA | CB1 | HB11 | 70.2° | 60.0° |
| CB2 | CA | CB1 | HB12 | 39.3° | 179.9° |
| CA | CB2 | HB21 | HB22 | 125.3° | 120.0° |
| CA | CB2 | HB21 | HB23 | 125.3° | 120.1° |
| CA | CB2 | HB22 | HB23 | 118.1° | 120.0° |
| CB2 | CA | C | O | 63.3° | 29.9° |
| CB2 | CA | C | OXT | 128.2° | 150.0° |
| C | CA | CB1 | CG | 79.9° | 60.0° |
| C | CA | CB1 | HB11 | 45.4° | 180.0° |
| C | CA | CB1 | HB12 | 154.9° | 60.0° |
| C | CA | CB2 | HB21 | 62.3° | 179.9° |
| C | CA | CB2 | HB22 | 63.0° | 59.9° |
| C | CA | CB2 | HB23 | 172.4° | 60.0° |
| CA | C | O | OXT | 168.4° | 179.9° |
| CA | C | OXT | HXT | 180.0° | 179.9° |
| CG | CB1 | HB11 | HB12 | 116.5° | 120.0° |
| CB1 | CG | OD1 | OD2 | 179.1° | 179.9° |
| CB1 | CG | OD2 | HOD | 180.0° | 179.9° |
| HB11 | CB1 | CG | OD1 | 68.4° | 120.0° |
| HB11 | CB1 | CG | OD2 | 112.4° | 60.0° |
| HB12 | CB1 | CG | OD1 | 177.9° | 120.0° |
| HB12 | CB1 | CG | OD2 | 2.9° | 60.0° |
| HB21 | CB2 | HB22 | HB23 | 118.0° | 119.9° |
| OD1 | CG | OD2 | HOD | 0.8° | 0.0° |
| O | C | OXT | HXT | 11.2° | 0.0° |
