IS3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | P1 | sing | 1.61Å | 1.61Å | |
| O | P2 | sing | 1.61Å | 1.63Å | |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| O1 | P1 | sing | 1.61Å | 1.62Å | |
| P1 | O2 | sing | 1.61Å | 1.52Å | |
| P1 | O3 | doub | 1.48Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| P2 | O4 | doub | 1.48Å | 1.54Å | |
| P2 | O5 | sing | 1.61Å | 1.55Å | |
| P2 | S6 | sing | 2.12Å | 2.01Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | C5 | sing | 1.53Å | 1.34Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C4 | H4B | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| O2 | H10 | sing | 0.97Å | 0.95Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| O5 | H13 | sing | 0.97Å | 0.95Å | |
| S6 | H14 | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| P1 | O | P2 | 128.5° | 134.0° |
| O | P1 | O1 | 101.3° | 109.5° |
| O | P1 | O2 | 107.2° | 109.5° |
| O | P1 | O3 | 112.7° | 109.5° |
| O | P2 | O4 | 105.5° | 109.4° |
| O | P2 | O5 | 105.5° | 109.5° |
| O | P2 | S6 | 108.5° | 109.5° |
| O1 | C1 | C2 | 102.6° | 109.5° |
| O1 | C1 | H1 | 111.8° | 109.5° |
| O1 | C1 | H1A | 111.9° | 109.5° |
| C1 | O1 | P1 | 124.5° | 123.0° |
| C2 | C1 | H1 | 111.8° | 109.4° |
| C2 | C1 | H1A | 111.8° | 109.4° |
| C1 | C2 | C3 | 112.1° | 109.5° |
| C1 | C2 | H2 | 108.6° | 109.5° |
| C1 | C2 | H2A | 108.6° | 109.4° |
| H1 | C1 | H1A | 107.0° | 109.5° |
| O1 | P1 | O2 | 108.7° | 109.5° |
| O1 | P1 | O3 | 102.1° | 109.5° |
| O2 | P1 | O3 | 122.5° | 109.5° |
| P1 | O2 | H10 | 109.5° | 114.0° |
| C3 | C2 | H2 | 108.6° | 109.5° |
| C3 | C2 | H2A | 108.6° | 109.5° |
| C2 | C3 | C4 | 119.6° | 109.5° |
| C2 | C3 | C5 | 119.9° | 109.4° |
| C2 | C3 | H11 | 137.4° | 109.4° |
| H2 | C2 | H2A | 110.3° | 109.5° |
| O4 | P2 | O5 | 115.5° | 109.5° |
| O4 | P2 | S6 | 113.7° | 109.5° |
| O5 | P2 | S6 | 107.6° | 109.5° |
| P2 | O5 | H13 | 109.5° | 114.0° |
| P2 | S6 | H14 | 102.0° | 103.0° |
| C4 | C3 | C5 | 120.5° | 109.5° |
| C3 | C4 | H4 | 109.5° | 109.5° |
| C3 | C4 | H4A | 109.5° | 109.5° |
| C3 | C4 | H4B | 109.5° | 109.5° |
| C4 | C3 | H11 | 84.0° | 109.5° |
| C3 | C5 | H5 | 109.5° | 109.5° |
| C3 | C5 | H5A | 109.5° | 109.5° |
| C5 | C3 | H11 | 51.5° | 109.5° |
| C3 | C5 | H12 | 109.4° | 109.5° |
| H4 | C4 | H4A | 109.5° | 109.5° |
| H4 | C4 | H4B | 109.4° | 109.5° |
| H4A | C4 | H4B | 109.5° | 109.5° |
| H5 | C5 | H5A | 109.5° | 109.5° |
| H5 | C5 | H12 | 109.5° | 109.5° |
| H5A | C5 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | P1 | O1 | C1 | 77.5° | 175.0° |
| O | P1 | O1 | O2 | 112.8° | 120.0° |
| O | P1 | O1 | O3 | 116.5° | 120.0° |
| O | P1 | O2 | O3 | 132.6° | 120.0° |
| P1 | O | P2 | O4 | 28.5° | 60.0° |
| P1 | O | P2 | O5 | 151.3° | 60.0° |
| P1 | O | P2 | S6 | 93.6° | 180.0° |
| O | P1 | O2 | H10 | 132.6° | 60.0° |
| P2 | O | P1 | O1 | 120.3° | 165.0° |
| P2 | O | P1 | O2 | 125.7° | 75.0° |
| P2 | O | P1 | O3 | 11.9° | 45.0° |
| O | P2 | O4 | O5 | 116.1° | 120.0° |
| O | P2 | O4 | S6 | 118.7° | 120.0° |
| O | P2 | O5 | S6 | 115.7° | 120.0° |
| O | P2 | O5 | H13 | 116.1° | 60.0° |
| O | P2 | S6 | H14 | 117.1° | 180.0° |
| O1 | C1 | C2 | H1 | 120.0° | 120.0° |
| O1 | C1 | C2 | H1A | 120.0° | 120.0° |
| O1 | C1 | H1 | H1A | 122.8° | 120.1° |
| C1 | O1 | P1 | O2 | 169.7° | 65.0° |
| C1 | O1 | P1 | O3 | 38.9° | 55.0° |
| O1 | C1 | C2 | C3 | 173.5° | 180.0° |
| O1 | C1 | C2 | H2 | 53.5° | 60.0° |
| O1 | C1 | C2 | H2A | 66.5° | 60.0° |
| C2 | C1 | H1 | H1A | 122.8° | 120.0° |
| C2 | C1 | O1 | P1 | 176.8° | 180.0° |
| C1 | C2 | C3 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H2A | 120.0° | 120.0° |
| C1 | C2 | H2 | H2A | 118.9° | 119.9° |
| C1 | C2 | C3 | C4 | 9.7° | 65.0° |
| C1 | C2 | C3 | C5 | 170.7° | 175.0° |
| C1 | C2 | C3 | H11 | 106.5° | 55.0° |
| H1 | C1 | O1 | P1 | 56.8° | 60.0° |
| H1 | C1 | C2 | C3 | 66.5° | 60.0° |
| H1 | C1 | C2 | H2 | 173.5° | 180.0° |
| H1 | C1 | C2 | H2A | 53.5° | 60.0° |
| H1A | C1 | O1 | P1 | 63.2° | 60.0° |
| H1A | C1 | C2 | C3 | 53.5° | 60.0° |
| H1A | C1 | C2 | H2 | 66.5° | 60.0° |
| H1A | C1 | C2 | H2A | 173.5° | 180.0° |
| O1 | P1 | O2 | O3 | 118.6° | 120.0° |
| O1 | P1 | O2 | H10 | 118.6° | 60.0° |
| O3 | P1 | O2 | H10 | 0.0° | 180.0° |
| C3 | C2 | H2 | H2A | 118.9° | 120.1° |
| C2 | C3 | C4 | C5 | 179.6° | 120.0° |
| C2 | C3 | C4 | H11 | 142.3° | 120.0° |
| C2 | C3 | C5 | H11 | 128.9° | 120.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | H4A | 60.0° | 60.0° |
| C2 | C3 | C4 | H4B | 60.0° | 60.0° |
| C2 | C3 | C5 | H5 | 180.0° | 60.0° |
| C2 | C3 | C5 | H5A | 60.0° | 180.0° |
| C2 | C3 | C5 | H12 | 60.0° | 60.0° |
| H2 | C2 | C3 | C4 | 129.7° | 55.0° |
| H2 | C2 | C3 | C5 | 50.7° | 65.0° |
| H2 | C2 | C3 | H11 | 13.5° | 175.0° |
| H2A | C2 | C3 | C4 | 110.3° | 175.0° |
| H2A | C2 | C3 | C5 | 69.3° | 55.1° |
| H2A | C2 | C3 | H11 | 133.5° | 65.0° |
| O4 | P2 | O5 | S6 | 128.2° | 120.0° |
| O4 | P2 | O5 | H13 | 0.0° | 179.9° |
| O4 | P2 | S6 | H14 | 0.0° | 60.0° |
| O5 | P2 | S6 | H14 | 129.2° | 60.0° |
| S6 | P2 | O5 | H13 | 128.3° | 60.1° |
| C4 | C3 | C5 | H11 | 51.5° | 120.1° |
| C3 | C4 | H4 | H4A | 120.0° | 120.0° |
| C3 | C4 | H4 | H4B | 120.0° | 120.0° |
| C3 | C4 | H4A | H4B | 120.0° | 120.0° |
| C4 | C3 | C5 | H5 | 0.4° | 180.0° |
| C4 | C3 | C5 | H5A | 120.4° | 60.0° |
| C4 | C3 | C5 | H12 | 119.6° | 60.0° |
| C5 | C3 | C4 | H4 | 0.4° | 60.0° |
| C5 | C3 | C4 | H4A | 119.6° | 180.0° |
| C5 | C3 | C4 | H4B | 120.4° | 60.0° |
| C3 | C5 | H5 | H5A | 120.0° | 120.0° |
| C3 | C5 | H5 | H12 | 120.0° | 120.0° |
| C3 | C5 | H5A | H12 | 120.0° | 120.0° |
| H4 | C4 | H4A | H4B | 120.0° | 120.0° |
| H4 | C4 | C3 | H11 | 37.6° | 60.0° |
| H4A | C4 | C3 | H11 | 157.7° | 60.0° |
| H4B | C4 | C3 | H11 | 82.3° | 179.9° |
| H5 | C5 | H5A | H12 | 120.0° | 120.0° |
| H5 | C5 | C3 | H11 | 51.1° | 60.0° |
| H5A | C5 | C3 | H11 | 68.9° | 60.0° |
| H11 | C3 | C5 | H12 | 171.1° | 180.0° |
