PC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| P1 | O1 | doub | 1.48Å | 1.59Å | |
| P1 | O3 | sing | 1.61Å | 1.61Å | |
| P1 | O4 | sing | 1.61Å | 1.55Å | |
| P1 | O2 | sing | 1.61Å | 1.61Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O2 | C1 | sing | 1.43Å | 1.44Å | |
| C1 | C2 | sing | 1.53Å | 1.57Å | |
| C1 | H11 | sing | 1.09Å | 1.11Å | |
| C1 | H12 | sing | 1.09Å | 1.12Å | |
| C2 | N1 | sing | 1.47Å | 1.52Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| N1 | C3 | sing | 1.47Å | 1.45Å | |
| N1 | C4 | sing | 1.47Å | 1.48Å | |
| N1 | C5 | sing | 1.47Å | 1.47Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| C3 | H33 | sing | 1.09Å | 1.11Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.12Å | |
| C4 | H43 | sing | 1.09Å | 1.12Å | |
| C5 | H51 | sing | 1.09Å | 1.12Å | |
| C5 | H52 | sing | 1.09Å | 1.11Å | |
| C5 | H53 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | P1 | O3 | 97.1° | 109.5° |
| O1 | P1 | O4 | 110.4° | 109.5° |
| O1 | P1 | O2 | 124.7° | 109.5° |
| O3 | P1 | O4 | 96.9° | 109.4° |
| O3 | P1 | O2 | 100.5° | 109.5° |
| P1 | O3 | HO3 | 97.1° | 106.8° |
| O4 | P1 | O2 | 118.7° | 109.4° |
| P1 | O4 | HO4 | 110.4° | 106.8° |
| P1 | O2 | C1 | 127.2° | 106.7° |
| O2 | C1 | C2 | 112.3° | 109.4° |
| O2 | C1 | H11 | 111.2° | 109.5° |
| O2 | C1 | H12 | 111.2° | 109.5° |
| C2 | C1 | H11 | 111.2° | 109.4° |
| C2 | C1 | H12 | 111.1° | 109.5° |
| C1 | C2 | N1 | 127.9° | 109.5° |
| C1 | C2 | H21 | 105.8° | 109.5° |
| C1 | C2 | H22 | 105.8° | 109.5° |
| H11 | C1 | H12 | 99.2° | 109.5° |
| N1 | C2 | H21 | 105.7° | 109.4° |
| N1 | C2 | H22 | 105.7° | 109.4° |
| C2 | N1 | C3 | 110.3° | 109.4° |
| C2 | N1 | C4 | 127.6° | 109.4° |
| C2 | N1 | C5 | 108.4° | 109.5° |
| H21 | C2 | H22 | 103.6° | 109.5° |
| C3 | N1 | C4 | 95.9° | 109.5° |
| C3 | N1 | C5 | 120.0° | 109.5° |
| N1 | C3 | H31 | 110.3° | 109.5° |
| N1 | C3 | H32 | 111.9° | 109.5° |
| N1 | C3 | H33 | 111.9° | 109.4° |
| C4 | N1 | C5 | 94.9° | 109.5° |
| N1 | C4 | H41 | 127.6° | 109.5° |
| N1 | C4 | H42 | 105.9° | 109.4° |
| N1 | C4 | H43 | 105.9° | 109.5° |
| N1 | C5 | H51 | 108.4° | 109.4° |
| N1 | C5 | H52 | 112.7° | 109.5° |
| N1 | C5 | H53 | 112.6° | 109.4° |
| H31 | C3 | H32 | 111.8° | 109.5° |
| H31 | C3 | H33 | 111.9° | 109.5° |
| H32 | C3 | H33 | 98.6° | 109.5° |
| H41 | C4 | H42 | 105.8° | 109.4° |
| H41 | C4 | H43 | 105.8° | 109.5° |
| H42 | C4 | H43 | 103.5° | 109.5° |
| H51 | C5 | H52 | 112.6° | 109.5° |
| H51 | C5 | H53 | 112.6° | 109.5° |
| H52 | C5 | H53 | 97.8° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | P1 | O3 | O4 | 111.7° | 120.0° |
| O1 | P1 | O3 | O2 | 127.4° | 120.1° |
| O1 | P1 | O4 | O2 | 153.7° | 120.0° |
| O1 | P1 | O3 | HO3 | 180.0° | 180.0° |
| O1 | P1 | O4 | HO4 | 180.0° | 60.0° |
| O1 | P1 | O2 | C1 | 6.2° | 55.0° |
| O3 | P1 | O4 | O2 | 106.0° | 120.0° |
| O3 | P1 | O4 | HO4 | 79.8° | 60.0° |
| O3 | P1 | O2 | C1 | 112.6° | 65.0° |
| O4 | P1 | O3 | HO3 | 68.4° | 60.0° |
| O4 | P1 | O2 | C1 | 143.5° | 175.0° |
| O2 | P1 | O3 | HO3 | 52.6° | 59.9° |
| O2 | P1 | O4 | HO4 | 26.2° | 180.0° |
| P1 | O2 | C1 | C2 | 176.7° | 180.0° |
| P1 | O2 | C1 | H11 | 58.0° | 60.0° |
| P1 | O2 | C1 | H12 | 51.5° | 60.0° |
| O2 | C1 | C2 | H11 | 125.3° | 120.0° |
| O2 | C1 | C2 | H12 | 125.2° | 120.0° |
| O2 | C1 | H11 | H12 | 117.1° | 120.1° |
| O2 | C1 | C2 | N1 | 150.6° | 67.6° |
| O2 | C1 | C2 | H21 | 84.1° | 52.3° |
| O2 | C1 | C2 | H22 | 25.4° | 172.4° |
| C2 | C1 | H11 | H12 | 117.0° | 120.0° |
| C1 | C2 | N1 | H21 | 125.3° | 120.0° |
| C1 | C2 | N1 | H22 | 125.3° | 120.0° |
| C1 | C2 | H21 | H22 | 111.0° | 120.1° |
| C1 | C2 | N1 | C3 | 31.7° | 55.3° |
| C1 | C2 | N1 | C4 | 146.7° | 64.7° |
| C1 | C2 | N1 | C5 | 101.6° | 175.3° |
| H11 | C1 | C2 | N1 | 25.4° | 172.3° |
| H11 | C1 | C2 | H21 | 150.7° | 67.7° |
| H11 | C1 | C2 | H22 | 99.9° | 52.3° |
| H12 | C1 | C2 | N1 | 84.1° | 52.4° |
| H12 | C1 | C2 | H21 | 41.1° | 172.3° |
| H12 | C1 | C2 | H22 | 150.6° | 67.6° |
| N1 | C2 | H21 | H22 | 111.0° | 119.9° |
| C2 | N1 | C3 | C4 | 133.8° | 119.9° |
| C2 | N1 | C3 | C5 | 127.1° | 120.0° |
| C2 | N1 | C4 | C5 | 117.8° | 120.0° |
| C2 | N1 | C3 | H31 | 180.0° | 60.0° |
| C2 | N1 | C3 | H32 | 54.8° | 60.0° |
| C2 | N1 | C3 | H33 | 54.7° | 179.9° |
| C2 | N1 | C4 | H41 | 180.0° | 170.0° |
| C2 | N1 | C4 | H42 | 54.8° | 50.1° |
| C2 | N1 | C4 | H43 | 54.7° | 70.0° |
| C2 | N1 | C5 | H51 | 180.0° | 60.0° |
| C2 | N1 | C5 | H52 | 54.7° | 60.0° |
| C2 | N1 | C5 | H53 | 54.8° | 180.0° |
| H21 | C2 | N1 | C3 | 157.0° | 175.3° |
| H21 | C2 | N1 | C4 | 88.0° | 55.3° |
| H21 | C2 | N1 | C5 | 23.7° | 64.7° |
| H22 | C2 | N1 | C3 | 93.6° | 64.8° |
| H22 | C2 | N1 | C4 | 21.5° | 175.3° |
| H22 | C2 | N1 | C5 | 133.2° | 55.2° |
| C3 | N1 | C4 | C5 | 120.9° | 120.0° |
| N1 | C3 | H31 | H32 | 125.2° | 120.0° |
| N1 | C3 | H31 | H33 | 125.2° | 119.9° |
| N1 | C3 | H32 | H33 | 117.8° | 120.0° |
| C3 | N1 | C4 | H41 | 58.7° | 70.1° |
| C3 | N1 | C4 | H42 | 176.1° | 170.0° |
| C3 | N1 | C4 | H43 | 66.6° | 50.0° |
| C3 | N1 | C5 | H51 | 52.0° | 60.0° |
| C3 | N1 | C5 | H52 | 73.3° | 180.0° |
| C3 | N1 | C5 | H53 | 177.3° | 60.0° |
| C4 | N1 | C3 | H31 | 46.2° | 59.9° |
| C4 | N1 | C3 | H32 | 79.0° | 180.0° |
| C4 | N1 | C3 | H33 | 171.5° | 60.0° |
| N1 | C4 | H41 | H42 | 125.3° | 119.9° |
| N1 | C4 | H41 | H43 | 125.3° | 120.1° |
| N1 | C4 | H42 | H43 | 111.2° | 120.0° |
| C4 | N1 | C5 | H51 | 47.6° | 180.0° |
| C4 | N1 | C5 | H52 | 172.9° | 60.0° |
| C4 | N1 | C5 | H53 | 77.6° | 60.0° |
| C5 | N1 | C3 | H31 | 52.9° | 180.0° |
| C5 | N1 | C3 | H32 | 178.1° | 60.0° |
| C5 | N1 | C3 | H33 | 72.3° | 60.0° |
| C5 | N1 | C4 | H41 | 62.3° | 50.0° |
| C5 | N1 | C4 | H42 | 63.0° | 70.0° |
| C5 | N1 | C4 | H43 | 172.5° | 170.0° |
| N1 | C5 | H51 | H52 | 125.3° | 120.0° |
| N1 | C5 | H51 | H53 | 125.3° | 119.9° |
| N1 | C5 | H52 | H53 | 118.6° | 120.0° |
| H31 | C3 | H32 | H33 | 117.8° | 120.0° |
| H41 | C4 | H42 | H43 | 111.1° | 120.0° |
| H51 | C5 | H52 | H53 | 118.5° | 120.0° |
