PY4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.38Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | C2A | sing | 1.51Å | 1.52Å | |
| C2 | C3 | sing | 1.39Å | 1.46Å | 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 | doub | 1.39Å | 1.39Å | Aromatic |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | C4A | sing | 1.51Å | 1.54Å | |
| C4 | C5 | sing | 1.38Å | 1.44Å | Aromatic |
| C4A | N | sing | 1.47Å | 1.53Å | |
| C4A | H4A1 | sing | 1.09Å | 1.12Å | |
| C4A | H4A2 | sing | 1.09Å | 1.12Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C5A | sing | 1.51Å | 1.51Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C5A | O4P | sing | 1.43Å | 1.37Å | |
| C5A | H5A1 | sing | 1.09Å | 1.12Å | |
| C5A | H5A2 | sing | 1.09Å | 1.12Å | |
| O4P | P | sing | 1.61Å | 1.56Å | |
| P | O1P | doub | 1.48Å | 1.43Å | |
| P | O2P | sing | 1.61Å | 1.51Å | |
| P | O3P | sing | 1.61Å | 1.49Å | |
| O2P | HOP2 | sing | 0.97Å | 0.95Å | |
| O3P | HOP3 | sing | 0.97Å | 0.95Å | |
| N | CA | sing | 1.47Å | 1.51Å | |
| N | HN2 | sing | 1.01Å | 1.02Å | |
| CA | C | sing | 1.51Å | 1.53Å | |
| CA | CB | sing | 1.53Å | 1.52Å | |
| CA | HA | sing | 1.09Å | 1.11Å | |
| C | O | doub | 1.21Å | 1.35Å | |
| C | OXT | sing | 1.34Å | 1.30Å | |
| CB | CG | sing | 1.53Å | 1.53Å | |
| CB | HB1 | sing | 1.09Å | 1.12Å | |
| CB | HB2 | sing | 1.09Å | 1.12Å | |
| CG | HG1 | sing | 1.09Å | 1.12Å | |
| CG | HG2 | sing | 1.09Å | 1.11Å | |
| CG | HG3 | sing | 1.09Å | 1.11Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 121.8° | 121.8° |
| N1 | C2 | C2A | 108.9° | 119.7° |
| N1 | C2 | C3 | 118.4° | 120.7° |
| N1 | C6 | C5 | 118.0° | 120.9° |
| N1 | C6 | H6 | 119.9° | 119.5° |
| C2A | C2 | C3 | 132.7° | 119.6° |
| C2 | C2A | H2A1 | 108.9° | 109.5° |
| C2 | C2A | H2A2 | 112.4° | 109.5° |
| C2 | C2A | H2A3 | 112.4° | 109.5° |
| C2 | C3 | O3 | 111.6° | 120.4° |
| C2 | C3 | C4 | 123.1° | 119.1° |
| H2A1 | C2A | H2A2 | 112.5° | 109.4° |
| H2A1 | C2A | H2A3 | 112.5° | 109.5° |
| H2A2 | C2A | H2A3 | 98.0° | 109.4° |
| O3 | C3 | C4 | 125.3° | 120.5° |
| C3 | O3 | HO3 | 111.5° | 106.8° |
| C3 | C4 | C4A | 123.1° | 120.8° |
| C3 | C4 | C5 | 111.4° | 118.4° |
| C4A | C4 | C5 | 125.5° | 120.8° |
| C4 | C4A | N | 106.0° | 109.5° |
| C4 | C4A | H4A1 | 113.5° | 109.5° |
| C4 | C4A | H4A2 | 113.5° | 109.4° |
| C4 | C5 | C6 | 127.2° | 119.2° |
| C4 | C5 | C5A | 122.2° | 120.4° |
| N | C4A | H4A1 | 113.5° | 109.5° |
| N | C4A | H4A2 | 113.6° | 109.5° |
| C4A | N | CA | 110.6° | 106.8° |
| C4A | N | HN2 | 111.7° | 106.7° |
| H4A1 | C4A | H4A2 | 96.9° | 109.4° |
| C6 | C5 | C5A | 110.6° | 120.4° |
| C5 | C6 | H6 | 122.2° | 119.6° |
| C5 | C5A | O4P | 117.3° | 109.5° |
| C5 | C5A | H5A1 | 109.4° | 109.5° |
| C5 | C5A | H5A2 | 109.4° | 109.5° |
| O4P | C5A | H5A1 | 109.4° | 109.4° |
| O4P | C5A | H5A2 | 109.3° | 109.5° |
| C5A | O4P | P | 120.8° | 106.9° |
| H5A1 | C5A | H5A2 | 100.7° | 109.5° |
| O4P | P | O1P | 110.5° | 109.5° |
| O4P | P | O2P | 106.0° | 109.5° |
| O4P | P | O3P | 103.0° | 109.4° |
| O1P | P | O2P | 123.1° | 109.5° |
| O1P | P | O3P | 103.0° | 109.4° |
| O2P | P | O3P | 109.4° | 109.4° |
| P | O2P | HOP2 | 106.0° | 106.8° |
| P | O3P | HOP3 | 103.0° | 106.8° |
| CA | N | HN2 | 111.8° | 106.7° |
| N | CA | C | 110.9° | 109.5° |
| N | CA | CB | 112.2° | 109.5° |
| N | CA | HA | 107.4° | 109.4° |
| C | CA | CB | 111.8° | 109.5° |
| C | CA | HA | 107.8° | 109.5° |
| CA | C | O | 110.9° | 120.0° |
| CA | C | OXT | 124.8° | 120.0° |
| CB | CA | HA | 106.4° | 109.5° |
| CA | CB | CG | 113.4° | 109.5° |
| CA | CB | HB1 | 110.8° | 109.5° |
| CA | CB | HB2 | 110.8° | 109.5° |
| O | C | OXT | 124.3° | 120.0° |
| C | OXT | HXT | 124.8° | 120.1° |
| CG | CB | HB1 | 110.8° | 109.5° |
| CG | CB | HB2 | 110.7° | 109.5° |
| CB | CG | HG1 | 113.4° | 109.5° |
| CB | CG | HG2 | 110.8° | 109.5° |
| CB | CG | HG3 | 110.8° | 109.5° |
| HB1 | CB | HB2 | 99.5° | 109.5° |
| HG1 | CG | HG2 | 110.7° | 109.5° |
| HG1 | CG | HG3 | 110.8° | 109.4° |
| HG2 | CG | HG3 | 99.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C2A | C3 | 179.8° | 179.9° |
| N1 | C2 | C2A | H2A1 | 180.0° | 90.0° |
| N1 | C2 | C2A | H2A2 | 54.7° | 30.0° |
| N1 | C2 | C2A | H2A3 | 54.7° | 150.0° |
| N1 | C2 | C3 | O3 | 179.7° | 180.0° |
| N1 | C2 | C3 | C4 | 0.0° | 0.1° |
| C2 | N1 | C6 | C5 | 0.8° | 0.2° |
| C2 | N1 | C6 | H6 | 179.2° | 180.0° |
| C6 | N1 | C2 | C2A | 179.6° | 180.0° |
| C6 | N1 | C2 | C3 | 0.5° | 0.1° |
| N1 | C6 | C5 | C4 | 0.6° | 0.5° |
| N1 | C6 | C5 | H6 | 180.0° | 179.8° |
| N1 | C6 | C5 | C5A | 179.8° | 180.0° |
| 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 | 0.2° | 0.1° |
| C2A | C2 | C3 | C4 | 179.8° | 180.0° |
| C3 | C2 | C2A | H2A1 | 0.2° | 90.1° |
| C3 | C2 | C2A | H2A2 | 125.5° | 149.9° |
| C3 | C2 | C2A | H2A3 | 125.1° | 29.9° |
| C2 | C3 | O3 | C4 | 179.6° | 179.9° |
| C2 | C3 | O3 | HO3 | 180.0° | 89.9° |
| C2 | C3 | C4 | C4A | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.2° |
| H2A1 | C2A | H2A2 | H2A3 | 118.5° | 120.0° |
| O3 | C3 | C4 | C4A | 0.4° | 0.0° |
| O3 | C3 | C4 | C5 | 179.8° | 179.7° |
| C4 | C3 | O3 | HO3 | 0.3° | 90.0° |
| C3 | C4 | C4A | C5 | 179.7° | 179.7° |
| C3 | C4 | C4A | N | 4.8° | 90.0° |
| C3 | C4 | C4A | H4A1 | 120.5° | 30.0° |
| C3 | C4 | C4A | H4A2 | 130.1° | 150.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.5° |
| C3 | C4 | C5 | C5A | 179.6° | 180.0° |
| C4 | C4A | N | H4A1 | 125.2° | 120.1° |
| C4 | C4A | N | H4A2 | 125.3° | 119.9° |
| C4 | C4A | H4A1 | H4A2 | 119.4° | 120.0° |
| C4A | C4 | C5 | C6 | 179.6° | 179.8° |
| C4A | C4 | C5 | C5A | 0.1° | 0.3° |
| C4 | C4A | N | CA | 127.2° | 180.0° |
| C4 | C4A | N | HN2 | 107.5° | 66.2° |
| C5 | C4 | C4A | N | 175.0° | 90.2° |
| C5 | C4 | C4A | H4A1 | 59.8° | 149.7° |
| C5 | C4 | C4A | H4A2 | 49.7° | 29.7° |
| C4 | C5 | C6 | C5A | 179.6° | 179.5° |
| C4 | C5 | C6 | H6 | 179.4° | 179.7° |
| C4 | C5 | C5A | O4P | 2.5° | 179.5° |
| C4 | C5 | C5A | H5A1 | 127.8° | 60.6° |
| C4 | C5 | C5A | H5A2 | 122.8° | 59.5° |
| N | C4A | H4A1 | H4A2 | 119.5° | 120.0° |
| C4A | N | CA | HN2 | 125.2° | 113.8° |
| C4A | N | CA | C | 179.9° | 89.9° |
| C4A | N | CA | CB | 54.1° | 150.0° |
| C4A | N | CA | HA | 62.5° | 30.0° |
| H4A1 | C4A | N | CA | 107.5° | 59.9° |
| H4A1 | C4A | N | HN2 | 17.7° | 173.7° |
| H4A2 | C4A | N | CA | 2.0° | 60.0° |
| H4A2 | C4A | N | HN2 | 127.2° | 53.8° |
| C6 | C5 | C5A | O4P | 177.9° | 0.0° |
| C6 | C5 | C5A | H5A1 | 52.7° | 119.9° |
| C6 | C5 | C5A | H5A2 | 56.8° | 120.0° |
| C5A | C5 | C6 | H6 | 0.2° | 0.2° |
| C5 | C5A | O4P | H5A1 | 125.3° | 120.0° |
| C5 | C5A | O4P | H5A2 | 125.3° | 120.0° |
| C5 | C5A | H5A1 | H5A2 | 115.2° | 120.1° |
| C5 | C5A | O4P | P | 152.1° | 180.0° |
| O4P | C5A | H5A1 | H5A2 | 115.1° | 120.0° |
| C5A | O4P | P | O1P | 41.4° | 59.9° |
| C5A | O4P | P | O2P | 177.0° | 180.0° |
| C5A | O4P | P | O3P | 68.1° | 60.0° |
| H5A1 | C5A | O4P | P | 26.8° | 60.1° |
| H5A2 | C5A | O4P | P | 82.6° | 59.9° |
| O4P | P | O1P | O2P | 126.6° | 120.1° |
| O4P | P | O1P | O3P | 109.5° | 119.9° |
| O4P | P | O2P | O3P | 110.5° | 120.0° |
| O4P | P | O2P | HOP2 | 180.0° | 180.0° |
| O4P | P | O3P | HOP3 | 180.0° | 60.0° |
| O1P | P | O2P | O3P | 121.0° | 119.9° |
| O1P | P | O2P | HOP2 | 51.4° | 59.9° |
| O1P | P | O3P | HOP3 | 65.0° | 179.9° |
| O2P | P | O3P | HOP3 | 67.6° | 60.0° |
| O3P | P | O2P | HOP2 | 69.6° | 60.0° |
| N | CA | C | CB | 126.0° | 120.1° |
| N | CA | C | HA | 117.3° | 119.9° |
| N | CA | CB | HA | 117.2° | 119.9° |
| N | CA | C | O | 21.4° | 150.0° |
| N | CA | C | OXT | 159.1° | 30.1° |
| N | CA | CB | CG | 93.3° | 60.0° |
| N | CA | CB | HB1 | 141.4° | 60.1° |
| N | CA | CB | HB2 | 31.9° | 179.9° |
| HN2 | N | CA | C | 54.7° | 156.2° |
| HN2 | N | CA | CB | 71.1° | 36.2° |
| HN2 | N | CA | HA | 172.3° | 83.8° |
| C | CA | CB | HA | 117.5° | 120.0° |
| CA | C | O | OXT | 179.5° | 180.0° |
| C | CA | CB | CG | 141.3° | 180.0° |
| C | CA | CB | HB1 | 16.0° | 60.0° |
| C | CA | CB | HB2 | 93.5° | 60.0° |
| CA | C | OXT | HXT | 180.0° | 180.0° |
| CB | CA | C | O | 147.5° | 90.0° |
| CB | CA | C | OXT | 33.1° | 90.0° |
| CA | CB | CG | HB1 | 125.3° | 120.0° |
| CA | CB | CG | HB2 | 125.3° | 120.0° |
| CA | CB | HB1 | HB2 | 116.7° | 120.0° |
| CA | CB | CG | HG1 | 180.0° | 180.0° |
| CA | CB | CG | HG2 | 54.8° | 60.0° |
| CA | CB | CG | HG3 | 54.7° | 60.0° |
| HA | CA | C | O | 95.9° | 30.1° |
| HA | CA | C | OXT | 83.6° | 150.0° |
| HA | CA | CB | CG | 23.8° | 60.0° |
| HA | CA | CB | HB1 | 101.5° | 180.0° |
| HA | CA | CB | HB2 | 149.1° | 60.0° |
| O | C | OXT | HXT | 0.6° | 0.0° |
| CG | CB | HB1 | HB2 | 116.6° | 120.0° |
| CB | CG | HG1 | HG2 | 125.2° | 120.0° |
| CB | CG | HG1 | HG3 | 125.3° | 120.0° |
| CB | CG | HG2 | HG3 | 116.7° | 120.0° |
| HB1 | CB | CG | HG1 | 54.7° | 60.0° |
| HB1 | CB | CG | HG2 | 179.9° | 60.0° |
| HB1 | CB | CG | HG3 | 70.6° | 180.0° |
| HB2 | CB | CG | HG1 | 54.7° | 60.0° |
| HB2 | CB | CG | HG2 | 70.5° | 180.0° |
| HB2 | CB | CG | HG3 | 180.0° | 60.0° |
| HG1 | CG | HG2 | HG3 | 116.6° | 120.0° |
