PGU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1P | P | doub | 1.50Å | 1.44Å | |
| CA | CB | sing | 1.54Å | 1.55Å | |
| CA | C | sing | 1.52Å | 1.56Å | |
| CA | N | sing | 1.46Å | 1.53Å | |
| OXT | C | doub | 1.22Å | 1.30Å | |
| CB | CG | sing | 1.53Å | 1.55Å | |
| O2P | P | sing | 1.62Å | 1.51Å | |
| C | O | sing | 1.36Å | 1.36Å | |
| C4A | N | sing | 1.45Å | 1.54Å | |
| C4A | C4 | sing | 1.50Å | 1.54Å | |
| O3 | C3 | sing | 1.36Å | 1.37Å | |
| P | O4P | sing | 1.62Å | 1.61Å | |
| P | O3P | sing | 1.62Å | 1.52Å | |
| O4P | C5A | sing | 1.42Å | 1.38Å | |
| C3 | C4 | doub | 1.39Å | 1.43Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.47Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.46Å | Aromatic |
| CG | CD | sing | 1.51Å | 1.53Å | |
| C2 | C2A | sing | 1.49Å | 1.52Å | |
| C2 | N1 | doub | 1.35Å | 1.40Å | Aromatic |
| C5 | C5A | sing | 1.49Å | 1.53Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| N1 | C6 | sing | 1.35Å | 1.37Å | Aromatic |
| CD | OE2 | doub | 1.22Å | 1.24Å | |
| CD | OE1 | sing | 1.36Å | 1.20Å | |
| C2A | H2A1 | sing | 1.10Å | 1.10Å | |
| C2A | H2A2 | sing | 1.10Å | 1.10Å | |
| C2A | H2A3 | sing | 1.10Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4A | H4A1 | sing | 1.10Å | 1.10Å | |
| C4A | H4A2 | sing | 1.10Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.08Å | |
| C5A | H5A1 | sing | 1.10Å | 1.10Å | |
| C5A | H5A2 | sing | 1.10Å | 1.10Å | |
| O2P | HO2P | sing | 0.98Å | 0.95Å | |
| O3P | HO3P | sing | 0.98Å | 0.95Å | |
| N | HN | sing | 1.02Å | 1.00Å | |
| CA | HA | sing | 1.10Å | 1.10Å | |
| CB | HB1 | sing | 1.10Å | 1.10Å | |
| CB | HB2 | sing | 1.10Å | 1.10Å | |
| CG | HG1 | sing | 1.10Å | 1.10Å | |
| CG | HG2 | sing | 1.10Å | 1.10Å | |
| OE1 | HOE1 | sing | 0.98Å | 0.95Å | |
| O | HO | sing | 0.98Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1P | P | O2P | 119.4° | 115.3° |
| O1P | P | O4P | 111.7° | 115.1° |
| O1P | P | O3P | 105.1° | 115.0° |
| CB | CA | C | 111.1° | 112.1° |
| CB | CA | N | 111.3° | 112.2° |
| CA | CB | CG | 118.1° | 116.2° |
| CB | CA | HA | 107.2° | 109.2° |
| CA | CB | HB1 | 106.7° | 108.8° |
| CA | CB | HB2 | 104.7° | 108.3° |
| C | CA | N | 109.6° | 108.1° |
| CA | C | OXT | 125.0° | 125.5° |
| CA | C | O | 111.2° | 112.0° |
| C | CA | HA | 108.9° | 107.8° |
| CA | N | C4A | 112.9° | 110.7° |
| CA | N | HN | 108.4° | 109.0° |
| N | CA | HA | 108.7° | 107.2° |
| OXT | C | O | 123.8° | 122.6° |
| CB | CG | CD | 113.7° | 113.9° |
| CG | CB | HB1 | 106.7° | 109.8° |
| CG | CB | HB2 | 104.7° | 107.3° |
| CB | CG | HG1 | 108.1° | 111.3° |
| CB | CG | HG2 | 107.1° | 109.8° |
| O2P | P | O4P | 103.3° | 103.8° |
| O2P | P | O3P | 111.2° | 103.3° |
| P | O2P | HO2P | 109.5° | 118.9° |
| C | O | HO | 109.5° | 115.3° |
| N | C4A | C4 | 104.6° | 111.9° |
| N | C4A | H4A1 | 111.1° | 107.9° |
| N | C4A | H4A2 | 112.2° | 107.8° |
| C4A | N | HN | 108.3° | 109.5° |
| C4A | C4 | C3 | 122.2° | 119.7° |
| C4A | C4 | C5 | 125.8° | 120.1° |
| C4 | C4A | H4A1 | 111.1° | 110.6° |
| C4 | C4A | H4A2 | 112.2° | 111.0° |
| O3 | C3 | C4 | 125.4° | 121.3° |
| O3 | C3 | C2 | 111.5° | 121.1° |
| C3 | O3 | HO3 | 109.5° | 110.4° |
| O4P | P | O3P | 105.6° | 102.7° |
| P | O4P | C5A | 125.4° | 118.3° |
| P | O3P | HO3P | 109.5° | 119.0° |
| O4P | C5A | C5 | 117.0° | 109.5° |
| O4P | C5A | H5A1 | 107.1° | 108.5° |
| O4P | C5A | H5A2 | 105.3° | 108.6° |
| C4 | C3 | C2 | 123.2° | 117.7° |
| C3 | C4 | C5 | 112.1° | 120.2° |
| C3 | C2 | C2A | 133.1° | 120.1° |
| C3 | C2 | N1 | 117.9° | 124.0° |
| C4 | C5 | C5A | 123.1° | 122.2° |
| C4 | C5 | C6 | 126.1° | 117.7° |
| CG | CD | OE2 | 114.7° | 123.9° |
| CG | CD | OE1 | 115.3° | 112.7° |
| CD | CG | HG1 | 108.1° | 108.5° |
| CD | CG | HG2 | 107.1° | 107.4° |
| C2A | C2 | N1 | 109.0° | 115.9° |
| C2 | C2A | H2A1 | 109.5° | 110.2° |
| C2 | C2A | H2A2 | 109.4° | 111.2° |
| C2 | C2A | H2A3 | 109.5° | 111.2° |
| C2 | N1 | C6 | 122.5° | 116.4° |
| C5A | C5 | C6 | 110.8° | 120.0° |
| C5 | C5A | H5A1 | 107.1° | 111.5° |
| C5 | C5A | H5A2 | 105.3° | 111.3° |
| C5 | C6 | N1 | 118.3° | 124.0° |
| C5 | C6 | H6 | 120.9° | 121.3° |
| N1 | C6 | H6 | 120.9° | 114.7° |
| OE2 | CD | OE1 | 130.0° | 123.4° |
| CD | OE1 | HOE1 | 109.5° | 115.1° |
| H2A1 | C2A | H2A2 | 109.5° | 108.5° |
| H2A1 | C2A | H2A3 | 109.4° | 108.6° |
| H2A2 | C2A | H2A3 | 109.5° | 107.0° |
| H4A1 | C4A | H4A2 | 105.8° | 107.3° |
| H5A1 | C5A | H5A2 | 115.5° | 107.3° |
| HB1 | CB | HB2 | 116.5° | 106.0° |
| HG1 | CG | HG2 | 112.8° | 105.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1P | P | O2P | O4P | 124.7° | 126.8° |
| O1P | P | O2P | O3P | 122.6° | 126.3° |
| O1P | P | O4P | O3P | 113.7° | 125.7° |
| O1P | P | O4P | C5A | 133.1° | 180.0° |
| O1P | P | O2P | HO2P | 141.5° | 48.8° |
| O1P | P | O3P | HO3P | 28.6° | 48.0° |
| CB | CA | C | N | 123.4° | 124.2° |
| CB | CA | C | HA | 117.8° | 120.2° |
| CB | CA | N | HA | 117.8° | 119.9° |
| CB | CA | C | OXT | 45.1° | 89.8° |
| CA | CB | CG | HB1 | 120.0° | 124.0° |
| CA | CB | CG | HB2 | 115.9° | 121.3° |
| CB | CA | C | O | 134.0° | 90.1° |
| CB | CA | N | C4A | 57.7° | 175.3° |
| CA | CB | CG | CD | 58.3° | 64.1° |
| CB | CA | N | HN | 177.7° | 64.2° |
| CA | CB | HB1 | HB2 | 116.4° | 116.3° |
| CA | CB | CG | HG1 | 61.7° | 59.0° |
| CA | CB | CG | HG2 | 176.4° | 175.5° |
| C | CA | N | HA | 118.9° | 116.0° |
| CA | C | OXT | O | 178.9° | 179.9° |
| C | CA | CB | CG | 45.0° | 175.5° |
| C | CA | N | C4A | 179.0° | 60.5° |
| C | CA | N | HN | 59.0° | 60.0° |
| C | CA | CB | HB1 | 75.0° | 60.0° |
| C | CA | CB | HB2 | 160.9° | 54.8° |
| CA | C | O | HO | 179.1° | 179.9° |
| N | CA | C | OXT | 168.5° | 34.4° |
| N | CA | CB | CG | 77.5° | 53.6° |
| N | CA | C | O | 10.6° | 145.7° |
| CA | N | C4A | HN | 120.0° | 120.2° |
| CA | N | C4A | C4 | 161.5° | 179.8° |
| CA | N | C4A | H4A1 | 78.6° | 58.2° |
| CA | N | C4A | H4A2 | 39.6° | 57.4° |
| N | CA | CB | HB1 | 162.5° | 178.1° |
| N | CA | CB | HB2 | 38.5° | 67.1° |
| OXT | C | CA | HA | 72.7° | 150.0° |
| OXT | C | O | HO | 0.0° | 0.0° |
| CB | CG | CD | HG1 | 120.0° | 124.5° |
| CB | CG | CD | HG2 | 118.2° | 121.7° |
| CB | CG | CD | OE2 | 66.6° | 25.5° |
| CB | CG | CD | OE1 | 113.2° | 153.9° |
| CG | CB | CA | HA | 163.8° | 65.1° |
| CG | CB | HB1 | HB2 | 116.5° | 115.5° |
| CB | CG | HG1 | HG2 | 118.3° | 119.1° |
| O2P | P | O4P | O3P | 116.8° | 107.3° |
| O2P | P | O4P | C5A | 97.4° | 53.1° |
| O2P | P | O3P | HO3P | 101.9° | 78.5° |
| O | C | CA | HA | 108.2° | 30.1° |
| N | C4A | C4 | H4A1 | 120.0° | 120.4° |
| N | C4A | C4 | H4A2 | 121.8° | 120.5° |
| N | C4A | C4 | C3 | 40.1° | 90.0° |
| N | C4A | C4 | C5 | 140.0° | 90.0° |
| N | C4A | H4A1 | H4A2 | 122.0° | 116.0° |
| C4A | N | CA | HA | 60.1° | 55.5° |
| C4A | C4 | C3 | O3 | 0.1° | 0.0° |
| C4A | C4 | C3 | C5 | 179.9° | 180.0° |
| C4A | C4 | C3 | C2 | 180.0° | 180.0° |
| C4A | C4 | C5 | C5A | 0.0° | 0.0° |
| C4A | C4 | C5 | C6 | 180.0° | 180.0° |
| C4 | C4A | H4A1 | H4A2 | 122.0° | 121.2° |
| C4 | C4A | N | HN | 41.4° | 60.0° |
| O3 | C3 | C4 | C2 | 180.0° | 180.0° |
| O3 | C3 | C4 | C5 | 180.0° | 180.0° |
| O3 | C3 | C2 | C2A | 0.0° | 0.0° |
| O3 | C3 | C2 | N1 | 180.0° | 180.0° |
| P | O4P | C5A | C5 | 172.4° | 180.0° |
| P | O4P | C5A | H5A1 | 52.4° | 58.1° |
| P | O4P | C5A | H5A2 | 71.0° | 58.3° |
| O4P | P | O2P | HO2P | 93.9° | 175.6° |
| O4P | P | O3P | HO3P | 146.8° | 173.8° |
| O3P | P | O4P | C5A | 19.4° | 54.3° |
| O3P | P | O2P | HO2P | 18.9° | 77.5° |
| O4P | C5A | C5 | C4 | 61.9° | 90.0° |
| O4P | C5A | C5 | H5A1 | 120.0° | 120.1° |
| O4P | C5A | C5 | H5A2 | 116.5° | 120.1° |
| O4P | C5A | C5 | C6 | 118.1° | 90.0° |
| O4P | C5A | H5A1 | H5A2 | 116.9° | 117.2° |
| C4 | C3 | C2 | C2A | 180.0° | 180.0° |
| C4 | C3 | C2 | N1 | 0.0° | 0.0° |
| C3 | C4 | C5 | C5A | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C4 | C3 | O3 | HO3 | 114.6° | 160.5° |
| C3 | C4 | C4A | H4A1 | 160.1° | 30.5° |
| C3 | C4 | C4A | H4A2 | 81.7° | 149.5° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | C2 | C2A | N1 | 179.9° | 180.0° |
| C3 | C2 | N1 | C6 | 0.0° | 0.0° |
| C3 | C2 | C2A | H2A1 | 123.7° | 83.9° |
| C3 | C2 | C2A | H2A2 | 116.4° | 155.7° |
| C3 | C2 | C2A | H2A3 | 3.7° | 36.6° |
| C2 | C3 | O3 | HO3 | 65.4° | 19.5° |
| C4 | C5 | C5A | C6 | 180.0° | 180.0° |
| C4 | C5 | C6 | N1 | 0.1° | 0.0° |
| C5 | C4 | C4A | H4A1 | 20.0° | 149.5° |
| C5 | C4 | C4A | H4A2 | 98.2° | 30.5° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C5A | H5A1 | 58.1° | 149.9° |
| C4 | C5 | C5A | H5A2 | 178.4° | 30.1° |
| CG | CD | OE2 | OE1 | 179.8° | 179.3° |
| CD | CG | CB | HB1 | 178.3° | 60.0° |
| CD | CG | CB | HB2 | 57.6° | 174.7° |
| CD | CG | HG1 | HG2 | 118.3° | 114.9° |
| CG | CD | OE1 | HOE1 | 179.8° | 179.4° |
| C2A | C2 | N1 | C6 | 180.0° | 180.0° |
| C2 | C2A | H2A1 | H2A2 | 120.0° | 122.0° |
| C2 | C2A | H2A1 | H2A3 | 120.0° | 122.0° |
| C2 | C2A | H2A2 | H2A3 | 120.0° | 121.6° |
| C2 | N1 | C6 | C5 | 0.1° | 0.0° |
| N1 | C2 | C2A | H2A1 | 56.4° | 96.1° |
| N1 | C2 | C2A | H2A2 | 63.6° | 24.3° |
| N1 | C2 | C2A | H2A3 | 176.4° | 143.4° |
| C2 | N1 | C6 | H6 | 180.0° | 180.0° |
| C5A | C5 | C6 | N1 | 179.9° | 180.0° |
| C5A | C5 | C6 | H6 | 0.1° | 0.0° |
| C5 | C5A | H5A1 | H5A2 | 116.9° | 122.1° |
| C5 | C6 | N1 | H6 | 180.0° | 180.0° |
| C6 | C5 | C5A | H5A1 | 121.9° | 30.1° |
| C6 | C5 | C5A | H5A2 | 1.6° | 149.9° |
| OE2 | CD | CG | HG1 | 173.4° | 150.0° |
| OE2 | CD | CG | HG2 | 51.5° | 96.3° |
| OE2 | CD | OE1 | HOE1 | 0.0° | 0.0° |
| OE1 | CD | CG | HG1 | 6.8° | 29.4° |
| OE1 | CD | CG | HG2 | 128.6° | 84.3° |
| H2A1 | C2A | H2A2 | H2A3 | 120.0° | 117.0° |
| H4A1 | C4A | N | HN | 161.4° | 62.0° |
| H4A2 | C4A | N | HN | 80.4° | 177.7° |
| HN | N | CA | HA | 59.9° | 175.9° |
| HA | CA | CB | HB1 | 43.8° | 59.4° |
| HA | CA | CB | HB2 | 80.2° | 174.1° |
| HB1 | CB | CG | HG1 | 58.2° | 177.0° |
| HB1 | CB | CG | HG2 | 63.6° | 60.4° |
| HB2 | CB | CG | HG1 | 177.7° | 62.3° |
| HB2 | CB | CG | HG2 | 60.5° | 54.3° |
