PAN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | sing | 1.53Å | 1.57Å | |
| C2 | O2 | sing | 1.43Å | 1.44Å | |
| C2 | C1 | sing | 1.51Å | 1.57Å | |
| C2 | H2 | sing | 1.09Å | 1.11Å | |
| C3 | C4 | sing | 1.53Å | 1.57Å | |
| C3 | O3 | sing | 1.43Å | 1.41Å | |
| C3 | H3 | sing | 1.09Å | 1.11Å | |
| C4 | C5 | sing | 1.53Å | 1.57Å | |
| C4 | O4 | sing | 1.43Å | 1.44Å | |
| C4 | H4 | sing | 1.09Å | 1.11Å | |
| C5 | O5 | sing | 1.43Å | 1.49Å | |
| C5 | H51 | sing | 1.09Å | 1.11Å | |
| C5 | H52 | sing | 1.09Å | 1.12Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O5 | P | sing | 1.61Å | 1.65Å | |
| P | O1P | doub | 1.48Å | 1.53Å | |
| P | O2P | sing | 1.61Å | 1.52Å | |
| P | O3P | sing | 1.61Å | 1.53Å | |
| O2P | HOP2 | sing | 0.97Å | 0.95Å | |
| O3P | HOP3 | sing | 0.97Å | 0.95Å | |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| C1 | N | sing | 1.35Å | 1.32Å | |
| N | ON1 | sing | 1.42Å | 1.46Å | |
| N | HN | sing | 0.97Å | 1.02Å | |
| ON1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | O2 | 106.9° | 109.5° |
| C3 | C2 | C1 | 101.7° | 109.5° |
| C3 | C2 | H2 | 120.0° | 109.4° |
| C2 | C3 | C4 | 111.2° | 109.5° |
| C2 | C3 | O3 | 110.1° | 109.4° |
| C2 | C3 | H3 | 106.3° | 109.5° |
| O2 | C2 | C1 | 119.5° | 109.5° |
| O2 | C2 | H2 | 102.4° | 109.4° |
| C2 | O2 | HO2 | 106.9° | 106.7° |
| C1 | C2 | H2 | 107.4° | 109.4° |
| C2 | C1 | O1 | 134.1° | 120.0° |
| C2 | C1 | N | 107.0° | 120.0° |
| C4 | C3 | O3 | 104.0° | 109.4° |
| C4 | C3 | H3 | 112.2° | 109.5° |
| C3 | C4 | C5 | 106.9° | 109.5° |
| C3 | C4 | O4 | 105.4° | 109.4° |
| C3 | C4 | H4 | 114.2° | 109.5° |
| O3 | C3 | H3 | 113.2° | 109.4° |
| C3 | O3 | HO3 | 110.1° | 106.9° |
| C5 | C4 | O4 | 111.1° | 109.5° |
| C5 | C4 | H4 | 108.9° | 109.5° |
| C4 | C5 | O5 | 104.6° | 109.5° |
| C4 | C5 | H51 | 114.1° | 109.5° |
| C4 | C5 | H52 | 114.0° | 109.5° |
| O4 | C4 | H4 | 110.3° | 109.4° |
| C4 | O4 | HO4 | 105.4° | 106.8° |
| O5 | C5 | H51 | 114.1° | 109.5° |
| O5 | C5 | H52 | 114.1° | 109.4° |
| C5 | O5 | P | 108.3° | 106.9° |
| H51 | C5 | H52 | 96.4° | 109.4° |
| O5 | P | O1P | 111.4° | 109.5° |
| O5 | P | O2P | 109.8° | 109.5° |
| O5 | P | O3P | 104.7° | 109.4° |
| O1P | P | O2P | 106.1° | 109.5° |
| O1P | P | O3P | 113.9° | 109.4° |
| O2P | P | O3P | 111.0° | 109.5° |
| P | O2P | HOP2 | 109.8° | 106.9° |
| P | O3P | HOP3 | 104.7° | 106.8° |
| O1 | C1 | N | 118.9° | 120.0° |
| C1 | N | ON1 | 122.9° | 120.0° |
| C1 | N | HN | 113.4° | 120.0° |
| ON1 | N | HN | 123.7° | 120.0° |
| N | ON1 | HO1 | 122.9° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | O2 | C1 | 114.6° | 120.1° |
| C3 | C2 | O2 | H2 | 127.0° | 120.0° |
| C3 | C2 | C1 | H2 | 126.9° | 119.9° |
| C2 | C3 | C4 | O3 | 118.5° | 120.0° |
| C2 | C3 | C4 | H3 | 118.9° | 120.1° |
| C2 | C3 | O3 | H3 | 118.8° | 120.0° |
| C2 | C3 | C4 | C5 | 179.7° | 180.0° |
| C2 | C3 | C4 | O4 | 62.0° | 60.0° |
| C2 | C3 | C4 | H4 | 59.2° | 59.9° |
| C3 | C2 | O2 | HO2 | 179.9° | 60.0° |
| C2 | C3 | O3 | HO3 | 180.0° | 60.0° |
| C3 | C2 | C1 | O1 | 62.9° | 120.0° |
| C3 | C2 | C1 | N | 117.3° | 59.9° |
| O2 | C2 | C1 | H2 | 115.8° | 120.0° |
| O2 | C2 | C3 | C4 | 56.8° | 59.9° |
| O2 | C2 | C3 | O3 | 57.9° | 60.1° |
| O2 | C2 | C3 | H3 | 179.2° | 180.0° |
| O2 | C2 | C1 | O1 | 179.8° | 0.1° |
| O2 | C2 | C1 | N | 0.1° | 180.0° |
| C1 | C2 | C3 | C4 | 177.1° | 180.0° |
| C1 | C2 | C3 | O3 | 68.2° | 60.1° |
| C1 | C2 | C3 | H3 | 54.7° | 59.9° |
| C1 | C2 | O2 | HO2 | 65.4° | 60.1° |
| C2 | C1 | O1 | N | 179.7° | 179.9° |
| C2 | C1 | N | ON1 | 179.7° | 180.0° |
| C2 | C1 | N | HN | 0.3° | 0.2° |
| H2 | C2 | C3 | C4 | 58.9° | 60.1° |
| H2 | C2 | C3 | O3 | 173.6° | 180.0° |
| H2 | C2 | C3 | H3 | 63.5° | 60.0° |
| H2 | C2 | O2 | HO2 | 53.1° | 180.0° |
| H2 | C2 | C1 | O1 | 64.0° | 120.1° |
| H2 | C2 | C1 | N | 115.8° | 60.1° |
| C4 | C3 | O3 | H3 | 122.0° | 120.0° |
| C3 | C4 | C5 | O4 | 114.5° | 120.0° |
| C3 | C4 | C5 | H4 | 123.8° | 120.0° |
| C3 | C4 | O4 | H4 | 123.7° | 119.9° |
| C3 | C4 | C5 | O5 | 58.5° | 179.9° |
| C3 | C4 | C5 | H51 | 176.1° | 60.0° |
| C3 | C4 | C5 | H52 | 66.8° | 60.0° |
| C4 | C3 | O3 | HO3 | 60.8° | 60.0° |
| C3 | C4 | O4 | HO4 | 180.0° | 60.1° |
| O3 | C3 | C4 | C5 | 61.3° | 60.0° |
| O3 | C3 | C4 | O4 | 179.5° | 180.0° |
| O3 | C3 | C4 | H4 | 59.2° | 60.1° |
| H3 | C3 | C4 | C5 | 61.4° | 59.9° |
| H3 | C3 | C4 | O4 | 56.9° | 60.1° |
| H3 | C3 | C4 | H4 | 178.1° | NaN° |
| H3 | C3 | O3 | HO3 | 61.2° | 179.9° |
| C5 | C4 | O4 | H4 | 120.8° | 120.1° |
| C4 | C5 | O5 | H51 | 125.3° | 120.1° |
| C4 | C5 | O5 | H52 | 125.3° | 120.0° |
| C4 | C5 | H51 | H52 | 119.9° | 120.0° |
| C5 | C4 | O4 | HO4 | 64.6° | 59.9° |
| C4 | C5 | O5 | P | 176.4° | 180.0° |
| O4 | C4 | C5 | O5 | 56.0° | 60.0° |
| O4 | C4 | C5 | H51 | 69.3° | 179.9° |
| O4 | C4 | C5 | H52 | 178.7° | 60.0° |
| H4 | C4 | C5 | O5 | 177.7° | 60.0° |
| H4 | C4 | C5 | H51 | 52.3° | 60.1° |
| H4 | C4 | C5 | H52 | 57.0° | 180.0° |
| H4 | C4 | O4 | HO4 | 56.2° | 179.9° |
| O5 | C5 | H51 | H52 | 120.0° | 119.9° |
| C5 | O5 | P | O1P | 56.4° | 60.0° |
| C5 | O5 | P | O2P | 60.7° | 180.0° |
| C5 | O5 | P | O3P | 180.0° | 59.9° |
| H51 | C5 | O5 | P | 58.3° | 60.0° |
| H52 | C5 | O5 | P | 51.2° | 60.0° |
| O5 | P | O1P | O2P | 119.4° | 120.1° |
| O5 | P | O1P | O3P | 118.2° | 119.9° |
| O5 | P | O2P | O3P | 115.3° | 120.0° |
| O5 | P | O2P | HOP2 | 180.0° | 180.0° |
| O5 | P | O3P | HOP3 | 180.0° | 60.1° |
| O1P | P | O2P | O3P | 124.2° | 119.9° |
| O1P | P | O2P | HOP2 | 59.5° | 59.9° |
| O1P | P | O3P | HOP3 | 58.1° | 179.9° |
| O2P | P | O3P | HOP3 | 61.5° | 60.0° |
| O3P | P | O2P | HOP2 | 64.7° | 60.0° |
| O1 | C1 | N | ON1 | 0.1° | 0.1° |
| O1 | C1 | N | HN | 179.9° | 180.0° |
| C1 | N | ON1 | HN | 180.0° | 179.9° |
| C1 | N | ON1 | HO1 | 180.0° | 179.9° |
| HN | N | ON1 | HO1 | 0.0° | 0.0° |
