3S4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.51Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | HA | sing | 1.09Å | 1.10Å | |
| C | HB | sing | 1.09Å | 1.10Å | |
| O | C3 | sing | 1.43Å | 1.41Å | |
| O | HO | sing | 0.97Å | 0.95Å | |
| O4 | P | doub | 1.48Å | 1.48Å | |
| O5 | P | sing | 1.61Å | 1.48Å | |
| O6 | P | sing | 1.61Å | 1.48Å | |
| P | O3 | sing | 1.61Å | 1.59Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| O3 | C1 | sing | 1.43Å | 1.41Å | |
| C1 | C4 | sing | 1.53Å | 1.52Å | |
| C5 | O1 | sing | 1.34Å | 1.26Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| O2 | C5 | doub | 1.21Å | 1.26Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C | H | 109.5° | 109.4° |
| C1 | C | HA | 109.4° | 109.5° |
| C1 | C | HB | 109.5° | 109.5° |
| C | C1 | C2 | 109.3° | 109.5° |
| C | C1 | O3 | 109.9° | 109.4° |
| C | C1 | C4 | 109.5° | 109.5° |
| H | C | HA | 109.5° | 109.5° |
| H | C | HB | 109.4° | 109.5° |
| HA | C | HB | 109.4° | 109.5° |
| C3 | O | HO | 109.5° | 114.0° |
| O | C3 | C2 | 110.0° | 109.5° |
| O | C3 | H3 | 109.3° | 109.5° |
| O | C3 | H3A | 109.3° | 109.5° |
| O4 | P | O5 | 104.2° | 109.5° |
| O4 | P | O6 | 104.3° | 109.4° |
| O4 | P | O3 | 114.7° | 109.5° |
| O5 | P | O6 | 104.6° | 109.5° |
| O5 | P | O3 | 114.0° | 109.5° |
| P | O5 | HO5 | 109.5° | 114.0° |
| O6 | P | O3 | 113.9° | 109.5° |
| P | O6 | HO6 | 109.5° | 114.0° |
| P | O3 | C1 | 120.7° | 123.0° |
| C2 | C1 | O3 | 109.9° | 109.5° |
| C2 | C1 | C4 | 109.2° | 109.5° |
| C1 | C2 | C3 | 109.1° | 109.5° |
| C1 | C2 | H2 | 109.6° | 109.5° |
| C1 | C2 | H2A | 109.6° | 109.5° |
| O3 | C1 | C4 | 109.2° | 109.5° |
| C1 | C4 | C5 | 108.5° | 109.5° |
| C1 | C4 | H4 | 109.7° | 109.5° |
| C1 | C4 | H4A | 109.7° | 109.5° |
| C5 | O1 | HO1 | 109.5° | 117.0° |
| O1 | C5 | O2 | 120.1° | 120.0° |
| O1 | C5 | C4 | 120.1° | 120.0° |
| C3 | C2 | H2 | 109.6° | 109.5° |
| C3 | C2 | H2A | 109.6° | 109.5° |
| C2 | C3 | H3 | 109.3° | 109.5° |
| C2 | C3 | H3A | 109.4° | 109.5° |
| H2 | C2 | H2A | 109.5° | 109.4° |
| O2 | C5 | C4 | 119.8° | 120.0° |
| H3 | C3 | H3A | 109.5° | 109.5° |
| C5 | C4 | H4 | 109.7° | 109.4° |
| C5 | C4 | H4A | 109.7° | 109.5° |
| H4 | C4 | H4A | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C | H | HA | 120.0° | 120.0° |
| C1 | C | H | HB | 120.0° | 119.9° |
| C1 | C | HA | HB | 120.0° | 120.0° |
| C | C1 | O3 | P | 87.8° | 45.0° |
| C | C1 | C2 | O3 | 120.6° | 120.0° |
| C | C1 | C2 | C4 | 119.7° | 120.0° |
| C | C1 | O3 | C4 | 120.1° | 120.0° |
| C | C1 | C2 | C3 | 4.9° | 178.8° |
| C | C1 | C2 | H2 | 115.1° | 61.2° |
| C | C1 | C2 | H2A | 124.8° | 58.8° |
| C | C1 | C4 | C5 | 166.0° | 60.8° |
| C | C1 | C4 | H4 | 46.1° | 179.2° |
| C | C1 | C4 | H4A | 74.2° | 59.2° |
| H | C | HA | HB | 120.0° | 120.1° |
| H | C | C1 | C2 | 180.0° | 60.0° |
| H | C | C1 | O3 | 59.4° | 180.0° |
| H | C | C1 | C4 | 60.5° | 60.0° |
| HA | C | C1 | C2 | 60.0° | 60.0° |
| HA | C | C1 | O3 | 179.4° | 60.0° |
| HA | C | C1 | C4 | 59.5° | 180.0° |
| HB | C | C1 | C2 | 60.0° | 180.0° |
| HB | C | C1 | O3 | 60.6° | 60.1° |
| HB | C | C1 | C4 | 179.5° | 60.0° |
| O | C3 | C2 | C1 | 155.8° | 178.4° |
| O | C3 | C2 | H3 | 120.1° | 120.0° |
| O | C3 | C2 | H3A | 120.1° | 120.0° |
| O | C3 | C2 | H2 | 84.2° | 61.7° |
| O | C3 | C2 | H2A | 35.9° | 58.3° |
| O | C3 | H3 | H3A | 119.8° | 120.0° |
| HO | O | C3 | C2 | 66.3° | 180.0° |
| HO | O | C3 | H3 | 173.7° | 60.0° |
| HO | O | C3 | H3A | 53.8° | 60.0° |
| O4 | P | O5 | O6 | 109.3° | 120.0° |
| O4 | P | O5 | O3 | 125.7° | 120.0° |
| O4 | P | O6 | O3 | 125.8° | 120.0° |
| O4 | P | O3 | C1 | 18.7° | 55.0° |
| O4 | P | O5 | HO5 | 0.0° | 180.0° |
| O4 | P | O6 | HO6 | 0.0° | 60.0° |
| O5 | P | O6 | O3 | 125.1° | 120.0° |
| O5 | P | O3 | C1 | 138.7° | 65.0° |
| O5 | P | O6 | HO6 | 109.2° | 60.0° |
| O6 | P | O3 | C1 | 101.4° | 175.0° |
| O6 | P | O5 | HO5 | 109.3° | 60.0° |
| P | O3 | C1 | C2 | 32.5° | 75.0° |
| P | O3 | C1 | C4 | 152.2° | 165.0° |
| O3 | P | O5 | HO5 | 125.7° | 60.0° |
| O3 | P | O6 | HO6 | 125.7° | 180.0° |
| C2 | C1 | O3 | C4 | 119.7° | 120.0° |
| C1 | C2 | C3 | H2 | 119.9° | 120.0° |
| C1 | C2 | C3 | H2A | 119.9° | 120.0° |
| C1 | C2 | H2 | H2A | 120.2° | 120.0° |
| C1 | C2 | C3 | H3 | 84.1° | 61.7° |
| C1 | C2 | C3 | H3A | 35.8° | 58.4° |
| C2 | C1 | C4 | C5 | 46.4° | 179.2° |
| C2 | C1 | C4 | H4 | 73.5° | 59.2° |
| C2 | C1 | C4 | H4A | 166.2° | 60.8° |
| O3 | C1 | C2 | C3 | 115.8° | 61.3° |
| O3 | C1 | C2 | H2 | 124.3° | 58.7° |
| O3 | C1 | C2 | H2A | 4.2° | 178.7° |
| O3 | C1 | C4 | C5 | 73.7° | 59.2° |
| O3 | C1 | C4 | H4 | 166.4° | 60.8° |
| O3 | C1 | C4 | H4A | 46.1° | 179.2° |
| C1 | C4 | C5 | O1 | 115.4° | 173.3° |
| C4 | C1 | C2 | C3 | 124.6° | 58.8° |
| C4 | C1 | C2 | H2 | 4.6° | 178.8° |
| C4 | C1 | C2 | H2A | 115.5° | 61.3° |
| C1 | C4 | C5 | O2 | 64.1° | 6.6° |
| C1 | C4 | C5 | H4 | 119.8° | 120.0° |
| C1 | C4 | C5 | H4A | 119.8° | 120.0° |
| C1 | C4 | H4 | H4A | 120.4° | 120.0° |
| O1 | C5 | O2 | C4 | 179.5° | 179.9° |
| O1 | C5 | C4 | H4 | 4.4° | 66.7° |
| O1 | C5 | C4 | H4A | 124.7° | 53.3° |
| HO1 | O1 | C5 | O2 | 0.0° | 0.1° |
| HO1 | O1 | C5 | C4 | 179.5° | 180.0° |
| C3 | C2 | H2 | H2A | 120.2° | 120.0° |
| C2 | C3 | H3 | H3A | 119.8° | 120.0° |
| H2 | C2 | C3 | H3 | 35.8° | 58.3° |
| H2 | C2 | C3 | H3A | 155.7° | 178.4° |
| H2A | C2 | C3 | H3 | 156.0° | 178.3° |
| H2A | C2 | C3 | H3A | 84.2° | 61.7° |
| O2 | C5 | C4 | H4 | 176.1° | 113.4° |
| O2 | C5 | C4 | H4A | 55.8° | 126.7° |
| C5 | C4 | H4 | H4A | 120.4° | 120.0° |
