I3S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | P3 | sing | 1.61Å | 1.62Å | |
| O11 | H11 | sing | 0.97Å | 0.95Å | |
| P3 | O12 | sing | 1.61Å | 1.62Å | |
| P3 | O10 | doub | 1.48Å | 1.48Å | |
| P3 | O3 | sing | 1.61Å | 1.61Å | |
| O12 | H12 | sing | 0.97Å | 0.95Å | |
| O3 | C3 | sing | 1.43Å | 1.42Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | H3 | sing | 1.09Å | 1.11Å | |
| C2 | O2 | sing | 1.43Å | 1.44Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C2 | H2 | sing | 1.09Å | 1.11Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| C1 | C6 | sing | 1.53Å | 1.54Å | |
| C1 | H1 | sing | 1.09Å | 1.11Å | |
| O1 | P1 | sing | 1.61Å | 1.63Å | |
| P1 | OP2 | doub | 1.48Å | 1.62Å | |
| P1 | OP3 | sing | 1.61Å | 1.62Å | |
| P1 | OP1 | sing | 1.61Å | 1.48Å | |
| OP3 | HP3 | sing | 0.97Å | 0.95Å | |
| OP1 | HP1 | sing | 0.97Å | 0.95Å | |
| C6 | O6 | sing | 1.43Å | 1.42Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C6 | H6 | sing | 1.09Å | 1.12Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C5 | O5 | sing | 1.43Å | 1.43Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C5 | H5 | sing | 1.09Å | 1.12Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C4 | O4 | sing | 1.43Å | 1.43Å | |
| C4 | H4 | sing | 1.09Å | 1.12Å | |
| O4 | P4 | sing | 1.61Å | 1.62Å | |
| P4 | OP5 | sing | 1.61Å | 1.60Å | |
| P4 | OP6 | sing | 1.61Å | 1.61Å | |
| P4 | OP4 | doub | 1.48Å | 1.48Å | |
| OP5 | HP5 | sing | 0.97Å | 0.95Å | |
| OP6 | HP6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| P3 | O11 | H11 | 105.4° | 106.8° |
| O11 | P3 | O12 | 105.5° | 109.5° |
| O11 | P3 | O10 | 111.6° | 109.5° |
| O11 | P3 | O3 | 106.9° | 109.5° |
| O12 | P3 | O10 | 112.7° | 109.4° |
| O12 | P3 | O3 | 108.4° | 109.4° |
| P3 | O12 | H12 | 105.4° | 106.7° |
| O10 | P3 | O3 | 111.4° | 109.5° |
| P3 | O3 | C3 | 120.4° | 106.8° |
| O3 | C3 | C2 | 110.0° | 109.5° |
| O3 | C3 | C4 | 109.8° | 109.4° |
| O3 | C3 | H3 | 109.6° | 109.5° |
| C2 | C3 | C4 | 111.2° | 109.5° |
| C2 | C3 | H3 | 108.1° | 109.5° |
| C3 | C2 | O2 | 110.1° | 109.5° |
| C3 | C2 | C1 | 111.4° | 109.4° |
| C3 | C2 | H2 | 108.1° | 109.5° |
| C4 | C3 | H3 | 108.2° | 109.4° |
| C3 | C4 | C5 | 109.0° | 109.4° |
| C3 | C4 | O4 | 111.1° | 109.5° |
| C3 | C4 | H4 | 108.6° | 109.5° |
| O2 | C2 | C1 | 110.5° | 109.5° |
| O2 | C2 | H2 | 108.9° | 109.5° |
| C2 | O2 | HO2 | 110.1° | 106.8° |
| C1 | C2 | H2 | 107.6° | 109.5° |
| C2 | C1 | O1 | 110.3° | 109.4° |
| C2 | C1 | C6 | 112.8° | 109.5° |
| C2 | C1 | H1 | 106.1° | 109.5° |
| O1 | C1 | C6 | 107.8° | 109.5° |
| O1 | C1 | H1 | 111.2° | 109.4° |
| C1 | O1 | P1 | 121.5° | 106.8° |
| C6 | C1 | H1 | 108.6° | 109.5° |
| C1 | C6 | O6 | 108.2° | 109.5° |
| C1 | C6 | C5 | 112.4° | 109.4° |
| C1 | C6 | H6 | 108.1° | 109.5° |
| O1 | P1 | OP2 | 106.8° | 109.5° |
| O1 | P1 | OP3 | 107.1° | 109.5° |
| O1 | P1 | OP1 | 111.1° | 109.5° |
| OP2 | P1 | OP3 | 105.4° | 109.5° |
| OP2 | P1 | OP1 | 112.1° | 109.5° |
| OP3 | P1 | OP1 | 113.8° | 109.4° |
| P1 | OP3 | HP3 | 107.1° | 106.8° |
| P1 | OP1 | HP1 | 111.1° | 106.8° |
| O6 | C6 | C5 | 108.8° | 109.5° |
| O6 | C6 | H6 | 111.8° | 109.5° |
| C6 | O6 | HO6 | 108.2° | 106.8° |
| C5 | C6 | H6 | 107.5° | 109.5° |
| C6 | C5 | O5 | 110.1° | 109.5° |
| C6 | C5 | C4 | 109.6° | 109.5° |
| C6 | C5 | H5 | 109.1° | 109.5° |
| O5 | C5 | C4 | 109.9° | 109.4° |
| O5 | C5 | H5 | 108.8° | 109.5° |
| C5 | O5 | HO5 | 110.2° | 106.8° |
| C4 | C5 | H5 | 109.3° | 109.5° |
| C5 | C4 | O4 | 109.2° | 109.5° |
| C5 | C4 | H4 | 110.5° | 109.5° |
| O4 | C4 | H4 | 108.4° | 109.5° |
| C4 | O4 | P4 | 120.0° | 106.8° |
| O4 | P4 | OP5 | 102.4° | 109.5° |
| O4 | P4 | OP6 | 108.1° | 109.5° |
| O4 | P4 | OP4 | 113.7° | 109.5° |
| OP5 | P4 | OP6 | 105.6° | 109.4° |
| OP5 | P4 | OP4 | 113.6° | 109.4° |
| P4 | OP5 | HP5 | 102.4° | 106.8° |
| OP6 | P4 | OP4 | 112.6° | 109.5° |
| P4 | OP6 | HP6 | 108.2° | 106.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | P3 | O12 | O10 | 122.0° | 120.0° |
| O11 | P3 | O12 | O3 | 114.2° | 120.1° |
| O11 | P3 | O10 | O3 | 119.4° | 120.0° |
| O11 | P3 | O12 | H12 | 180.0° | 60.0° |
| O11 | P3 | O3 | C3 | 65.1° | 175.0° |
| H11 | O11 | P3 | O12 | 179.9° | 60.0° |
| H11 | O11 | P3 | O10 | 57.3° | 60.0° |
| H11 | O11 | P3 | O3 | 64.7° | 180.0° |
| O12 | P3 | O10 | O3 | 122.2° | 119.9° |
| O12 | P3 | O3 | C3 | 48.2° | 65.0° |
| O10 | P3 | O12 | H12 | 58.0° | 180.0° |
| O10 | P3 | O3 | C3 | 172.8° | 55.0° |
| O3 | P3 | O12 | H12 | 65.8° | 60.1° |
| P3 | O3 | C3 | C2 | 101.7° | 120.0° |
| P3 | O3 | C3 | C4 | 135.7° | 120.0° |
| P3 | O3 | C3 | H3 | 17.0° | 0.0° |
| O3 | C3 | C2 | C4 | 121.8° | 120.0° |
| O3 | C3 | C2 | H3 | 119.6° | 120.0° |
| O3 | C3 | C4 | H3 | 119.6° | 119.9° |
| O3 | C3 | C2 | O2 | 52.4° | 60.0° |
| O3 | C3 | C2 | C1 | 175.5° | 180.0° |
| O3 | C3 | C2 | H2 | 66.5° | 60.0° |
| O3 | C3 | C4 | C5 | 177.1° | 180.0° |
| O3 | C3 | C4 | O4 | 56.7° | 60.0° |
| O3 | C3 | C4 | H4 | 62.4° | 60.1° |
| C2 | C3 | C4 | H3 | 118.5° | 120.1° |
| C3 | C2 | O2 | C1 | 123.5° | 119.9° |
| C3 | C2 | O2 | H2 | 118.4° | 120.0° |
| C3 | C2 | C1 | H2 | 118.3° | 120.0° |
| C3 | C2 | O2 | HO2 | 180.0° | 179.9° |
| C3 | C2 | C1 | O1 | 168.6° | 180.0° |
| C3 | C2 | C1 | C6 | 48.0° | 60.0° |
| C3 | C2 | C1 | H1 | 70.8° | 60.0° |
| C2 | C3 | C4 | C5 | 61.0° | 60.0° |
| C2 | C3 | C4 | O4 | 178.6° | 180.0° |
| C2 | C3 | C4 | H4 | 59.5° | 59.9° |
| C4 | C3 | C2 | O2 | 69.4° | 60.0° |
| C4 | C3 | C2 | C1 | 53.7° | 60.0° |
| C4 | C3 | C2 | H2 | 171.7° | 180.0° |
| C3 | C4 | C5 | C6 | 62.0° | 60.0° |
| C3 | C4 | C5 | O5 | 176.9° | 180.0° |
| C3 | C4 | C5 | O4 | 121.6° | 120.0° |
| C3 | C4 | C5 | H4 | 119.3° | 120.0° |
| C3 | C4 | C5 | H5 | 57.5° | 60.0° |
| C3 | C4 | O4 | H4 | 119.3° | 120.0° |
| C3 | C4 | O4 | P4 | 125.9° | 120.0° |
| H3 | C3 | C2 | O2 | 172.0° | 180.0° |
| H3 | C3 | C2 | C1 | 65.0° | 60.0° |
| H3 | C3 | C2 | H2 | 53.1° | 60.0° |
| H3 | C3 | C4 | C5 | 57.6° | 60.0° |
| H3 | C3 | C4 | O4 | 62.8° | 59.9° |
| H3 | C3 | C4 | H4 | 178.0° | 180.0° |
| O2 | C2 | C1 | H2 | 118.9° | 120.1° |
| O2 | C2 | C1 | O1 | 45.9° | 60.0° |
| O2 | C2 | C1 | C6 | 74.8° | 60.0° |
| O2 | C2 | C1 | H1 | 166.4° | 180.0° |
| C1 | C2 | O2 | HO2 | 56.5° | 60.0° |
| C2 | C1 | O1 | C6 | 123.6° | 120.0° |
| C2 | C1 | O1 | H1 | 117.5° | 120.0° |
| C2 | C1 | C6 | H1 | 117.3° | 120.0° |
| C2 | C1 | O1 | P1 | 131.9° | 120.0° |
| C2 | C1 | C6 | O6 | 170.6° | 180.0° |
| C2 | C1 | C6 | C5 | 50.4° | 60.0° |
| C2 | C1 | C6 | H6 | 68.1° | 60.0° |
| H2 | C2 | O2 | HO2 | 61.6° | 60.1° |
| H2 | C2 | C1 | O1 | 73.0° | 60.0° |
| H2 | C2 | C1 | C6 | 166.4° | 180.0° |
| H2 | C2 | C1 | H1 | 47.6° | 59.9° |
| O1 | C1 | C6 | H1 | 120.6° | 120.0° |
| C1 | O1 | P1 | OP2 | 29.8° | 55.0° |
| C1 | O1 | P1 | OP3 | 82.8° | 175.0° |
| C1 | O1 | P1 | OP1 | 152.3° | 65.0° |
| O1 | C1 | C6 | O6 | 67.3° | 60.0° |
| O1 | C1 | C6 | C5 | 172.5° | 180.0° |
| O1 | C1 | C6 | H6 | 53.9° | 60.0° |
| C6 | C1 | O1 | P1 | 104.5° | 120.0° |
| C1 | C6 | O6 | C5 | 122.4° | 120.0° |
| C1 | C6 | O6 | H6 | 119.0° | 120.0° |
| C1 | C6 | C5 | H6 | 118.9° | 120.0° |
| C1 | C6 | O6 | HO6 | 180.0° | 180.0° |
| C1 | C6 | C5 | O5 | 178.3° | 180.0° |
| C1 | C6 | C5 | C4 | 57.3° | 60.0° |
| C1 | C6 | C5 | H5 | 62.4° | 60.0° |
| H1 | C1 | O1 | P1 | 14.5° | 0.0° |
| H1 | C1 | C6 | O6 | 53.3° | 60.0° |
| H1 | C1 | C6 | C5 | 66.9° | 60.0° |
| H1 | C1 | C6 | H6 | 174.6° | NaN° |
| O1 | P1 | OP2 | OP3 | 113.7° | 120.0° |
| O1 | P1 | OP2 | OP1 | 121.9° | 120.0° |
| O1 | P1 | OP3 | OP1 | 123.2° | 120.0° |
| O1 | P1 | OP3 | HP3 | 180.0° | 180.0° |
| O1 | P1 | OP1 | HP1 | 179.9° | 60.0° |
| OP2 | P1 | OP3 | OP1 | 123.3° | 120.0° |
| OP2 | P1 | OP3 | HP3 | 66.6° | 60.0° |
| OP2 | P1 | OP1 | HP1 | 60.7° | 180.0° |
| OP3 | P1 | OP1 | HP1 | 58.9° | 60.0° |
| OP1 | P1 | OP3 | HP3 | 56.8° | 60.0° |
| O6 | C6 | C5 | H6 | 121.2° | 120.0° |
| O6 | C6 | C5 | O5 | 61.8° | 60.0° |
| O6 | C6 | C5 | C4 | 177.1° | 180.0° |
| O6 | C6 | C5 | H5 | 57.4° | 60.0° |
| C5 | C6 | O6 | HO6 | 57.6° | 60.0° |
| C6 | C5 | O5 | C4 | 120.9° | 120.0° |
| C6 | C5 | O5 | H5 | 119.5° | 120.0° |
| C6 | C5 | C4 | H5 | 119.5° | 120.0° |
| C6 | C5 | O5 | HO5 | 180.0° | 60.0° |
| C6 | C5 | C4 | O4 | 176.5° | 180.0° |
| C6 | C5 | C4 | H4 | 57.3° | 59.9° |
| H6 | C6 | O6 | HO6 | 61.0° | 60.0° |
| H6 | C6 | C5 | O5 | 59.4° | 60.0° |
| H6 | C6 | C5 | C4 | 61.6° | 60.0° |
| H6 | C6 | C5 | H5 | 178.7° | NaN° |
| O5 | C5 | C4 | H5 | 119.3° | 120.0° |
| O5 | C5 | C4 | O4 | 55.3° | 60.0° |
| O5 | C5 | C4 | H4 | 63.9° | 60.0° |
| C4 | C5 | O5 | HO5 | 59.1° | 180.0° |
| C5 | C4 | O4 | H4 | 120.4° | 120.0° |
| C5 | C4 | O4 | P4 | 113.8° | 120.0° |
| H5 | C5 | O5 | HO5 | 60.5° | 60.0° |
| H5 | C5 | C4 | O4 | 64.0° | 60.0° |
| H5 | C5 | C4 | H4 | 176.8° | 180.0° |
| C4 | O4 | P4 | OP5 | 170.4° | 175.0° |
| C4 | O4 | P4 | OP6 | 78.4° | 65.0° |
| C4 | O4 | P4 | OP4 | 47.5° | 55.0° |
| H4 | C4 | O4 | P4 | 6.6° | 0.0° |
| O4 | P4 | OP5 | OP6 | 113.1° | 120.0° |
| O4 | P4 | OP5 | OP4 | 123.0° | 120.0° |
| O4 | P4 | OP6 | OP4 | 126.5° | 120.1° |
| O4 | P4 | OP5 | HP5 | 179.9° | 180.0° |
| O4 | P4 | OP6 | HP6 | 180.0° | 59.9° |
| OP5 | P4 | OP6 | OP4 | 124.5° | 119.9° |
| OP5 | P4 | OP6 | HP6 | 71.0° | 60.1° |
| OP6 | P4 | OP5 | HP5 | 66.8° | 60.0° |
| OP4 | P4 | OP5 | HP5 | 57.0° | 60.0° |
| OP4 | P4 | OP6 | HP6 | 53.5° | 180.0° |
