PE1
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 | 1.38Å | Aromatic |
| C2 | C2A | sing | 1.51Å | 1.51Å | |
| C2 | C3 | doub | 1.39Å | 1.45Å | Aromatic |
| C3 | O3 | sing | 1.36Å | 1.35Å | |
| C3 | C4 | sing | 1.39Å | 1.45Å | Aromatic |
| C4 | C4A | sing | 1.51Å | 1.53Å | |
| C4 | C5 | doub | 1.39Å | 1.45Å | Aromatic |
| C4A | N | sing | 1.47Å | 1.49Å | |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C5A | sing | 1.51Å | 1.54Å | |
| C5A | O4P | sing | 1.43Å | 1.45Å | |
| O4P | P | sing | 1.61Å | 1.62Å | |
| P | O1P | doub | 1.48Å | 1.49Å | |
| P | O2P | sing | 1.61Å | 1.57Å | |
| P | O3P | sing | 1.61Å | 1.52Å | |
| N | CA | sing | 1.47Å | 1.50Å | |
| CA | C | sing | 1.51Å | 1.54Å | |
| CA | CB | sing | 1.53Å | 1.54Å | |
| C | O | sing | 1.34Å | 1.36Å | |
| C | OXT | doub | 1.21Å | 1.31Å | |
| CB | CG | sing | 1.53Å | 1.52Å | |
| CG | CD | sing | 1.53Å | 1.51Å | |
| CD | CE | sing | 1.53Å | 1.51Å | |
| CE | NZ | sing | 1.47Å | 1.48Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C2A | H2A1 | sing | 1.09Å | 1.10Å | |
| C2A | H2A2 | sing | 1.09Å | 1.10Å | |
| C2A | H2A3 | sing | 1.09Å | 1.10Å | |
| O3 | H3 | sing | 0.97Å | 0.95Å | |
| C4A | H4A1 | sing | 1.09Å | 1.10Å | |
| C4A | H4A2 | sing | 1.09Å | 1.10Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| C5A | H5A1 | sing | 1.09Å | 1.10Å | |
| C5A | H5A2 | sing | 1.09Å | 1.10Å | |
| O2P | H2P | sing | 0.97Å | 0.95Å | |
| O3P | H3P | sing | 0.97Å | 0.95Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | HB1C | sing | 1.09Å | 1.10Å | |
| CB | HB2C | sing | 1.09Å | 1.10Å | |
| O | HB | sing | 0.97Å | 0.95Å | |
| CG | HG1C | sing | 1.09Å | 1.10Å | |
| CG | HG2C | sing | 1.09Å | 1.10Å | |
| CD | HD1C | sing | 1.09Å | 1.10Å | |
| CD | HD2C | sing | 1.09Å | 1.10Å | |
| CE | HE1C | sing | 1.09Å | 1.10Å | |
| CE | HE2C | sing | 1.09Å | 1.10Å | |
| NZ | HZ1N | sing | 1.01Å | 1.00Å | |
| NZ | HZ2N | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 125.2° | 121.8° |
| N1 | C2 | C2A | 119.1° | 119.7° |
| N1 | C2 | C3 | 116.8° | 120.6° |
| N1 | C6 | C5 | 120.4° | 120.9° |
| N1 | C6 | H6 | 119.8° | 119.6° |
| C2A | C2 | C3 | 124.1° | 119.7° |
| C2 | C2A | H2A1 | 109.5° | 109.5° |
| C2 | C2A | H2A2 | 109.5° | 109.5° |
| C2 | C2A | H2A3 | 109.5° | 109.4° |
| C2 | C3 | O3 | 119.7° | 120.5° |
| C2 | C3 | C4 | 119.8° | 119.1° |
| O3 | C3 | C4 | 120.5° | 120.4° |
| C3 | O3 | H3 | 109.5° | 114.0° |
| C3 | C4 | C4A | 117.3° | 120.8° |
| C3 | C4 | C5 | 119.0° | 118.3° |
| C4A | C4 | C5 | 123.8° | 120.8° |
| C4 | C4A | N | 111.5° | 109.5° |
| C4 | C4A | H4A1 | 109.0° | 109.5° |
| C4 | C4A | H4A2 | 109.0° | 109.5° |
| C4 | C5 | C6 | 118.8° | 119.2° |
| C4 | C5 | C5A | 122.9° | 120.4° |
| C4A | N | CA | 112.9° | 111.1° |
| N | C4A | H4A1 | 108.9° | 109.5° |
| N | C4A | H4A2 | 108.9° | 109.5° |
| C4A | N | H | 108.6° | 111.0° |
| C6 | C5 | C5A | 118.2° | 120.3° |
| C5 | C6 | H6 | 119.8° | 119.6° |
| C5 | C5A | O4P | 108.6° | 109.5° |
| C5 | C5A | H5A1 | 109.7° | 109.5° |
| C5 | C5A | H5A2 | 109.7° | 109.4° |
| C5A | O4P | P | 120.8° | 123.1° |
| O4P | C5A | H5A1 | 109.7° | 109.5° |
| O4P | C5A | H5A2 | 109.7° | 109.5° |
| O4P | P | O1P | 106.5° | 109.4° |
| O4P | P | O2P | 106.6° | 109.5° |
| O4P | P | O3P | 106.9° | 109.4° |
| O1P | P | O2P | 112.6° | 109.5° |
| O1P | P | O3P | 115.5° | 109.4° |
| O2P | P | O3P | 108.2° | 109.5° |
| P | O2P | H2P | 109.5° | 114.0° |
| P | O3P | H3P | 109.5° | 114.0° |
| N | CA | C | 108.1° | 109.5° |
| N | CA | CB | 112.1° | 109.5° |
| CA | N | H | 108.6° | 111.0° |
| N | CA | HA | 108.8° | 109.4° |
| C | CA | CB | 111.0° | 109.5° |
| CA | C | O | 110.1° | 120.0° |
| CA | C | OXT | 125.3° | 120.0° |
| C | CA | HA | 108.4° | 109.4° |
| CA | CB | CG | 111.5° | 109.5° |
| CB | CA | HA | 108.3° | 109.5° |
| CA | CB | HB1C | 108.9° | 109.5° |
| CA | CB | HB2C | 108.9° | 109.5° |
| O | C | OXT | 124.6° | 120.0° |
| C | O | HB | 109.5° | 117.0° |
| CB | CG | CD | 110.6° | 109.5° |
| CG | CB | HB1C | 109.0° | 109.5° |
| CG | CB | HB2C | 108.9° | 109.5° |
| CB | CG | HG1C | 109.2° | 109.5° |
| CB | CG | HG2C | 109.2° | 109.4° |
| CG | CD | CE | 111.0° | 109.4° |
| CD | CG | HG1C | 109.2° | 109.4° |
| CD | CG | HG2C | 109.2° | 109.5° |
| CG | CD | HD1C | 109.1° | 109.4° |
| CG | CD | HD2C | 109.1° | 109.5° |
| CD | CE | NZ | 111.3° | 109.4° |
| CE | CD | HD1C | 109.1° | 109.5° |
| CE | CD | HD2C | 109.1° | 109.6° |
| CD | CE | HE1C | 109.0° | 109.5° |
| CD | CE | HE2C | 109.0° | 109.5° |
| NZ | CE | HE1C | 109.0° | 109.5° |
| NZ | CE | HE2C | 109.0° | 109.5° |
| CE | NZ | HZ1N | 109.5° | 111.0° |
| CE | NZ | HZ2N | 109.5° | 111.0° |
| H2A1 | C2A | H2A2 | 109.5° | 109.5° |
| H2A1 | C2A | H2A3 | 109.5° | 109.5° |
| H2A2 | C2A | H2A3 | 109.5° | 109.5° |
| H4A1 | C4A | H4A2 | 109.5° | 109.4° |
| H5A1 | C5A | H5A2 | 109.4° | 109.4° |
| HB1C | CB | HB2C | 109.5° | 109.4° |
| HG1C | CG | HG2C | 109.5° | 109.5° |
| HD1C | CD | HD2C | 109.5° | 109.5° |
| HE1C | CE | HE2C | 109.5° | 109.5° |
| HZ1N | NZ | HZ2N | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C2A | C3 | 179.9° | 180.0° |
| N1 | C2 | C3 | O3 | 179.8° | 179.9° |
| N1 | C2 | C3 | C4 | 0.3° | 0.1° |
| C2 | N1 | C6 | C5 | 0.1° | 0.0° |
| C2 | N1 | C6 | H6 | 179.9° | 180.0° |
| N1 | C2 | C2A | H2A1 | 0.0° | 90.0° |
| N1 | C2 | C2A | H2A2 | 120.0° | 150.0° |
| N1 | C2 | C2A | H2A3 | 120.0° | 30.0° |
| C6 | N1 | C2 | C2A | 179.6° | 180.0° |
| C6 | N1 | C2 | C3 | 0.3° | 0.0° |
| N1 | C6 | C5 | C4 | 0.4° | 0.1° |
| N1 | C6 | C5 | H6 | 180.0° | 180.0° |
| N1 | C6 | C5 | C5A | 179.5° | 179.9° |
| C2A | C2 | C3 | O3 | 0.3° | 0.1° |
| C2A | C2 | C3 | C4 | 179.6° | 179.9° |
| C2 | C2A | H2A1 | H2A2 | 120.0° | 120.0° |
| C2 | C2A | H2A1 | H2A3 | 120.0° | 119.9° |
| C2 | C2A | H2A2 | H2A3 | 120.0° | 120.0° |
| C2 | C3 | O3 | C4 | 179.9° | 179.9° |
| C2 | C3 | C4 | C4A | 179.8° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.1° |
| C3 | C2 | C2A | H2A1 | 179.9° | 90.0° |
| C3 | C2 | C2A | H2A2 | 60.1° | 30.0° |
| C3 | C2 | C2A | H2A3 | 59.9° | 150.0° |
| C2 | C3 | O3 | H3 | 180.0° | 90.0° |
| O3 | C3 | C4 | C4A | 0.1° | 0.1° |
| O3 | C3 | C4 | C5 | 179.9° | 180.0° |
| C3 | C4 | C4A | C5 | 179.8° | 179.9° |
| C3 | C4 | C4A | N | 39.3° | 90.1° |
| C3 | C4 | C5 | C6 | 0.4° | 0.1° |
| C3 | C4 | C5 | C5A | 179.6° | 179.9° |
| C4 | C3 | O3 | H3 | 0.1° | 89.9° |
| C3 | C4 | C4A | H4A1 | 159.6° | 149.9° |
| C3 | C4 | C4A | H4A2 | 81.0° | 30.0° |
| C4 | C4A | N | H4A1 | 120.3° | 120.0° |
| C4 | C4A | N | H4A2 | 120.3° | 120.1° |
| C4A | C4 | C5 | C6 | 179.8° | 180.0° |
| C4A | C4 | C5 | C5A | 0.2° | 0.0° |
| C4 | C4A | N | CA | 174.9° | 180.0° |
| C4 | C4A | H4A1 | H4A2 | 119.1° | 120.0° |
| C4 | C4A | N | H | 54.4° | 56.0° |
| C5 | C4 | C4A | N | 140.9° | 90.0° |
| C4 | C5 | C6 | C5A | 180.0° | 180.0° |
| C4 | C5 | C5A | O4P | 139.9° | 180.0° |
| C4 | C5 | C6 | H6 | 179.5° | 179.9° |
| C5 | C4 | C4A | H4A1 | 20.6° | 30.0° |
| C5 | C4 | C4A | H4A2 | 98.8° | 150.0° |
| C4 | C5 | C5A | H5A1 | 20.1° | 60.0° |
| C4 | C5 | C5A | H5A2 | 100.2° | 60.0° |
| C4A | N | CA | H | 120.5° | 124.0° |
| C4A | N | CA | C | 179.3° | 85.0° |
| C4A | N | CA | CB | 58.0° | 155.0° |
| N | C4A | H4A1 | H4A2 | 119.0° | 120.0° |
| C4A | N | CA | HA | 61.8° | 35.0° |
| C6 | C5 | C5A | O4P | 40.0° | 0.0° |
| C6 | C5 | C5A | H5A1 | 159.9° | 120.0° |
| C6 | C5 | C5A | H5A2 | 79.8° | 120.0° |
| C5 | C5A | O4P | H5A1 | 119.9° | 120.0° |
| C5 | C5A | O4P | H5A2 | 119.9° | 120.0° |
| C5 | C5A | O4P | P | 169.6° | 180.0° |
| C5A | C5 | C6 | H6 | 0.5° | 0.1° |
| C5 | C5A | H5A1 | H5A2 | 120.4° | 119.9° |
| C5A | O4P | P | O1P | 45.0° | 55.0° |
| C5A | O4P | P | O2P | 75.5° | 175.0° |
| C5A | O4P | P | O3P | 169.0° | 65.0° |
| O4P | C5A | H5A1 | H5A2 | 120.4° | 120.0° |
| O4P | P | O1P | O2P | 116.5° | 120.0° |
| O4P | P | O1P | O3P | 118.5° | 119.9° |
| O4P | P | O2P | O3P | 114.6° | 120.0° |
| P | O4P | C5A | H5A1 | 70.6° | 60.0° |
| P | O4P | C5A | H5A2 | 49.7° | 60.0° |
| O4P | P | O2P | H2P | 116.5° | 180.0° |
| O4P | P | O3P | H3P | 118.3° | 60.1° |
| O1P | P | O2P | O3P | 128.9° | 120.0° |
| O1P | P | O2P | H2P | 0.0° | 60.0° |
| O1P | P | O3P | H3P | 0.0° | 180.0° |
| O2P | P | O3P | H3P | 127.2° | 60.0° |
| O3P | P | O2P | H2P | 128.9° | 60.0° |
| N | CA | C | CB | 123.3° | 120.1° |
| N | CA | C | HA | 117.8° | 119.9° |
| N | CA | CB | HA | 120.1° | 120.0° |
| N | CA | C | O | 17.3° | 180.0° |
| N | CA | C | OXT | 161.6° | 0.1° |
| N | CA | CB | CG | 56.0° | 65.0° |
| CA | N | C4A | H4A1 | 64.8° | 60.0° |
| CA | N | C4A | H4A2 | 54.6° | 59.9° |
| N | CA | CB | HB1C | 176.3° | 55.0° |
| N | CA | CB | HB2C | 64.3° | 175.0° |
| C | CA | CB | HA | 118.9° | 120.0° |
| CA | C | O | OXT | 178.9° | 179.9° |
| C | CA | CB | CG | 65.0° | 175.0° |
| C | CA | N | H | 60.2° | 151.1° |
| C | CA | CB | HB1C | 55.3° | 65.0° |
| C | CA | CB | HB2C | 174.7° | 54.9° |
| CA | C | O | HB | 178.9° | 179.9° |
| CB | CA | C | O | 106.0° | 60.0° |
| CB | CA | C | OXT | 75.1° | 120.0° |
| CA | CB | CG | HB1C | 120.3° | 120.0° |
| CA | CB | CG | HB2C | 120.3° | 120.0° |
| CA | CB | CG | CD | 125.1° | 180.0° |
| CB | CA | N | H | 62.5° | 31.0° |
| CA | CB | HB1C | HB2C | 119.1° | 120.0° |
| CA | CB | CG | HG1C | 114.8° | 60.0° |
| CA | CB | CG | HG2C | 4.9° | 60.0° |
| O | C | CA | HA | 135.1° | 60.0° |
| OXT | C | CA | HA | 43.7° | 120.0° |
| OXT | C | O | HB | 0.0° | 0.0° |
| CB | CG | CD | HG1C | 120.2° | 120.0° |
| CB | CG | CD | HG2C | 120.2° | 120.0° |
| CB | CG | CD | CE | 109.3° | 180.0° |
| CG | CB | CA | HA | 176.1° | 55.0° |
| CG | CB | HB1C | HB2C | 119.1° | 120.0° |
| CB | CG | HG1C | HG2C | 119.5° | 120.0° |
| CB | CG | CD | HD1C | 130.4° | 60.0° |
| CB | CG | CD | HD2C | 10.9° | 60.0° |
| CG | CD | CE | HD1C | 120.2° | 119.9° |
| CG | CD | CE | HD2C | 120.3° | 120.0° |
| CG | CD | CE | NZ | 158.2° | 180.0° |
| CD | CG | CB | HB1C | 4.8° | 60.0° |
| CD | CG | CB | HB2C | 114.6° | 60.0° |
| CD | CG | HG1C | HG2C | 119.5° | 120.0° |
| CG | CD | HD1C | HD2C | 119.3° | 120.0° |
| CG | CD | CE | HE1C | 81.5° | 60.1° |
| CG | CD | CE | HE2C | 37.9° | 60.0° |
| CD | CE | NZ | HE1C | 120.3° | 120.0° |
| CD | CE | NZ | HE2C | 120.3° | 120.0° |
| CE | CD | CG | HG1C | 10.8° | 60.1° |
| CE | CD | CG | HG2C | 130.5° | 60.0° |
| CE | CD | HD1C | HD2C | 119.3° | 120.1° |
| CD | CE | HE1C | HE2C | 119.2° | 120.1° |
| CD | CE | NZ | HZ1N | 180.0° | 180.0° |
| CD | CE | NZ | HZ2N | 60.0° | 56.0° |
| NZ | CE | CD | HD1C | 38.0° | 60.1° |
| NZ | CE | CD | HD2C | 81.6° | 60.0° |
| NZ | CE | HE1C | HE2C | 119.1° | 120.0° |
| CE | NZ | HZ1N | HZ2N | 120.0° | 124.0° |
| H2A1 | C2A | H2A2 | H2A3 | 120.0° | 120.0° |
| H4A1 | C4A | N | H | 174.7° | 176.1° |
| H4A2 | C4A | N | H | 65.9° | 64.0° |
| H | N | CA | HA | 177.7° | 89.0° |
| HA | CA | CB | HB1C | 63.6° | 175.0° |
| HA | CA | CB | HB2C | 55.8° | 65.0° |
| HB1C | CB | CG | HG1C | 124.9° | 179.9° |
| HB1C | CB | CG | HG2C | 115.4° | 60.0° |
| HB2C | CB | CG | HG1C | 5.5° | 60.0° |
| HB2C | CB | CG | HG2C | 125.2° | 179.9° |
| HG1C | CG | CD | HD1C | 109.4° | 180.0° |
| HG1C | CG | CD | HD2C | 131.1° | 60.0° |
| HG2C | CG | CD | HD1C | 10.3° | 59.9° |
| HG2C | CG | CD | HD2C | 109.3° | 179.9° |
| HD1C | CD | CE | HE1C | 158.3° | 180.0° |
| HD1C | CD | CE | HE2C | 82.3° | 59.9° |
| HD2C | CD | CE | HE1C | 38.7° | 59.9° |
| HD2C | CD | CE | HE2C | 158.2° | 180.0° |
| HE1C | CE | NZ | HZ1N | 59.7° | 60.0° |
| HE1C | CE | NZ | HZ2N | 179.7° | 176.0° |
| HE2C | CE | NZ | HZ1N | 59.7° | 60.1° |
| HE2C | CE | NZ | HZ2N | 60.2° | 63.9° |
