3I2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O24 | P4 | doub | 1.48Å | 1.52Å | |
| O34 | P4 | sing | 1.61Å | 1.51Å | |
| P4 | O14 | sing | 1.61Å | 1.51Å | |
| P4 | O4 | sing | 1.61Å | 1.62Å | |
| O4 | C4 | sing | 1.43Å | 1.46Å | |
| O2 | C2 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| O21 | P1 | doub | 1.48Å | 1.52Å | |
| C5 | O5 | sing | 1.43Å | 1.42Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C1 | C6 | sing | 1.53Å | 1.51Å | |
| C1 | O1 | sing | 1.43Å | 1.44Å | |
| C6 | O6 | sing | 1.43Å | 1.44Å | |
| O1 | P1 | sing | 1.61Å | 1.62Å | |
| P1 | O31 | sing | 1.61Å | 1.51Å | |
| P1 | O11 | sing | 1.61Å | 1.51Å | |
| O6 | P6 | sing | 1.61Å | 1.62Å | |
| O36 | P6 | doub | 1.48Å | 1.51Å | |
| O16 | P6 | sing | 1.61Å | 1.51Å | |
| P6 | O26 | sing | 1.61Å | 1.51Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| O2 | H5 | sing | 0.97Å | 0.95Å | |
| O26 | H6 | sing | 0.97Å | 0.95Å | |
| O16 | H7 | sing | 0.97Å | 0.95Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| O5 | H11 | sing | 0.97Å | 0.95Å | |
| O11 | H12 | sing | 0.97Å | 0.95Å | |
| O31 | H13 | sing | 0.97Å | 0.95Å | |
| O14 | H14 | sing | 0.97Å | 0.95Å | |
| O34 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O24 | P4 | O34 | 112.0° | 109.5° |
| O24 | P4 | O14 | 112.5° | 109.5° |
| O24 | P4 | O4 | 104.6° | 109.5° |
| O34 | P4 | O14 | 113.3° | 109.5° |
| O34 | P4 | O4 | 110.7° | 109.5° |
| P4 | O34 | H15 | 109.5° | 114.0° |
| O14 | P4 | O4 | 103.0° | 109.5° |
| P4 | O14 | H14 | 109.5° | 114.0° |
| P4 | O4 | C4 | 121.3° | 123.0° |
| O4 | C4 | C3 | 108.2° | 109.4° |
| O4 | C4 | C5 | 107.8° | 109.5° |
| O4 | C4 | H8 | 110.5° | 109.5° |
| O2 | C2 | C3 | 111.2° | 109.4° |
| O2 | C2 | C1 | 109.1° | 109.5° |
| O2 | C2 | H2 | 109.7° | 109.5° |
| C2 | O2 | H5 | 109.5° | 114.0° |
| C4 | C3 | C2 | 112.4° | 109.5° |
| C3 | C4 | C5 | 110.9° | 109.5° |
| C4 | C3 | H3 | 108.7° | 109.5° |
| C4 | C3 | H4 | 108.7° | 109.5° |
| C3 | C4 | H8 | 109.8° | 109.5° |
| C3 | C2 | C1 | 109.8° | 109.4° |
| C3 | C2 | H2 | 108.4° | 109.4° |
| C2 | C3 | H3 | 108.7° | 109.5° |
| C2 | C3 | H4 | 108.8° | 109.5° |
| C4 | C5 | O5 | 110.8° | 109.4° |
| C4 | C5 | C6 | 108.6° | 109.4° |
| C5 | C4 | H8 | 109.7° | 109.5° |
| C4 | C5 | H9 | 108.8° | 109.5° |
| C2 | C1 | C6 | 111.7° | 109.4° |
| C2 | C1 | O1 | 109.3° | 109.4° |
| C2 | C1 | H1 | 109.7° | 109.5° |
| C1 | C2 | H2 | 108.6° | 109.5° |
| O21 | P1 | O1 | 102.4° | 109.5° |
| O21 | P1 | O31 | 114.0° | 109.4° |
| O21 | P1 | O11 | 112.3° | 109.5° |
| O5 | C5 | C6 | 109.6° | 109.5° |
| O5 | C5 | H9 | 110.2° | 109.5° |
| C5 | O5 | H11 | 109.5° | 114.0° |
| C5 | C6 | C1 | 112.4° | 109.5° |
| C5 | C6 | O6 | 108.2° | 109.4° |
| C6 | C5 | H9 | 108.9° | 109.5° |
| C5 | C6 | H10 | 109.2° | 109.5° |
| C6 | C1 | O1 | 105.5° | 109.5° |
| C1 | C6 | O6 | 107.7° | 109.5° |
| C6 | C1 | H1 | 109.7° | 109.5° |
| C1 | C6 | H10 | 109.2° | 109.5° |
| C1 | O1 | P1 | 120.8° | 123.0° |
| O1 | C1 | H1 | 110.8° | 109.5° |
| C6 | O6 | P6 | 129.3° | 123.0° |
| O6 | C6 | H10 | 110.2° | 109.5° |
| O1 | P1 | O31 | 106.9° | 109.5° |
| O1 | P1 | O11 | 108.4° | 109.5° |
| O31 | P1 | O11 | 112.1° | 109.5° |
| P1 | O31 | H13 | 109.5° | 114.1° |
| P1 | O11 | H12 | 109.5° | 114.0° |
| O6 | P6 | O36 | 100.3° | 109.5° |
| O6 | P6 | O16 | 106.0° | 109.5° |
| O6 | P6 | O26 | 108.8° | 109.5° |
| O36 | P6 | O16 | 113.4° | 109.5° |
| O36 | P6 | O26 | 113.7° | 109.4° |
| O16 | P6 | O26 | 113.4° | 109.4° |
| P6 | O16 | H7 | 109.5° | 114.0° |
| P6 | O26 | H6 | 109.5° | 114.0° |
| H3 | C3 | H4 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O24 | P4 | O34 | O14 | 128.6° | 120.0° |
| O24 | P4 | O34 | O4 | 116.3° | 120.0° |
| O24 | P4 | O14 | O4 | 112.1° | 120.0° |
| O24 | P4 | O4 | C4 | 44.7° | 55.0° |
| O24 | P4 | O14 | H14 | 0.0° | 180.0° |
| O24 | P4 | O34 | H15 | 0.0° | 60.0° |
| O34 | P4 | O14 | O4 | 119.6° | 120.0° |
| O34 | P4 | O4 | C4 | 165.4° | 175.0° |
| O34 | P4 | O14 | H14 | 128.3° | 60.0° |
| O14 | P4 | O4 | C4 | 73.1° | 65.0° |
| O14 | P4 | O34 | H15 | 128.6° | 60.0° |
| P4 | O4 | C4 | C3 | 85.3° | 120.0° |
| P4 | O4 | C4 | C5 | 154.8° | 120.0° |
| P4 | O4 | C4 | H8 | 34.9° | 0.0° |
| O4 | P4 | O14 | H14 | 112.0° | 60.0° |
| O4 | P4 | O34 | H15 | 116.2° | 180.0° |
| O4 | C4 | C3 | C5 | 118.0° | 120.0° |
| O4 | C4 | C3 | H8 | 120.7° | 120.0° |
| O4 | C4 | C3 | C2 | 175.2° | 180.0° |
| O4 | C4 | C5 | H8 | 120.4° | 120.0° |
| O4 | C4 | C5 | O5 | 64.5° | 60.1° |
| O4 | C4 | C5 | C6 | 175.2° | 180.0° |
| O4 | C4 | C3 | H3 | 54.8° | 60.0° |
| O4 | C4 | C3 | H4 | 64.3° | 60.0° |
| O4 | C4 | C5 | H9 | 56.8° | 60.0° |
| O2 | C2 | C3 | C4 | 66.3° | 60.0° |
| O2 | C2 | C3 | C1 | 120.8° | 120.0° |
| O2 | C2 | C3 | H2 | 120.7° | 120.0° |
| O2 | C2 | C1 | H2 | 119.5° | 120.1° |
| O2 | C2 | C1 | C6 | 68.5° | 59.9° |
| O2 | C2 | C1 | O1 | 48.0° | 60.0° |
| O2 | C2 | C1 | H1 | 169.7° | 179.9° |
| O2 | C2 | C3 | H3 | 173.3° | 60.0° |
| O2 | C2 | C3 | H4 | 54.1° | 180.0° |
| C4 | C3 | C2 | H3 | 120.4° | 120.0° |
| C4 | C3 | C2 | H4 | 120.4° | 120.0° |
| C3 | C4 | C5 | H8 | 121.3° | 120.0° |
| C4 | C3 | C2 | C1 | 54.5° | 60.0° |
| C3 | C4 | C5 | O5 | 177.3° | 180.0° |
| C3 | C4 | C5 | C6 | 56.9° | 60.0° |
| C4 | C3 | C2 | H2 | 173.0° | 180.0° |
| C4 | C3 | H3 | H4 | 118.7° | 120.0° |
| C3 | C4 | C5 | H9 | 61.5° | 60.0° |
| C2 | C3 | C4 | C5 | 57.2° | 60.0° |
| C3 | C2 | C1 | H2 | 118.4° | 120.0° |
| C3 | C2 | C1 | C6 | 53.7° | 60.0° |
| C3 | C2 | C1 | O1 | 170.1° | 180.0° |
| C3 | C2 | C1 | H1 | 68.2° | 60.0° |
| C2 | C3 | H3 | H4 | 118.7° | 120.0° |
| C3 | C2 | O2 | H5 | 180.0° | 60.0° |
| C2 | C3 | C4 | H8 | 64.1° | 60.0° |
| C4 | C5 | O5 | C6 | 119.8° | 119.9° |
| C4 | C5 | O5 | H9 | 120.4° | 120.0° |
| C4 | C5 | C6 | H9 | 118.3° | 120.0° |
| C4 | C5 | C6 | C1 | 57.4° | 60.1° |
| C4 | C5 | C6 | O6 | 176.1° | 180.0° |
| C5 | C4 | C3 | H3 | 63.2° | 179.9° |
| C5 | C4 | C3 | H4 | 177.6° | 60.0° |
| C4 | C5 | C6 | H10 | 63.9° | 60.0° |
| C4 | C5 | O5 | H11 | 145.6° | 60.1° |
| C2 | C1 | C6 | C5 | 57.0° | 60.1° |
| C2 | C1 | C6 | O1 | 118.7° | 119.9° |
| C2 | C1 | C6 | H1 | 121.9° | 120.0° |
| C2 | C1 | O1 | H1 | 121.0° | 120.0° |
| C2 | C1 | C6 | O6 | 176.0° | 180.0° |
| C2 | C1 | O1 | P1 | 95.4° | 120.1° |
| C1 | C2 | C3 | H3 | 65.9° | 179.9° |
| C1 | C2 | C3 | H4 | 175.0° | 60.0° |
| C1 | C2 | O2 | H5 | 58.7° | 180.0° |
| C2 | C1 | C6 | H10 | 64.3° | 59.9° |
| O21 | P1 | O1 | C1 | 66.5° | 55.1° |
| O21 | P1 | O1 | O31 | 120.1° | 119.9° |
| O21 | P1 | O1 | O11 | 118.8° | 120.0° |
| O21 | P1 | O31 | O11 | 128.9° | 120.0° |
| O21 | P1 | O11 | H12 | 0.0° | 179.9° |
| O21 | P1 | O31 | H13 | 0.0° | 60.0° |
| O5 | C5 | C6 | H9 | 120.5° | 120.1° |
| O5 | C5 | C6 | C1 | 178.5° | 180.0° |
| O5 | C5 | C6 | O6 | 62.7° | 60.1° |
| O5 | C5 | C4 | H8 | 55.9° | 60.0° |
| O5 | C5 | C6 | H10 | 57.2° | 59.9° |
| C5 | C6 | C1 | O6 | 119.0° | 119.9° |
| C5 | C6 | C1 | H10 | 121.3° | 120.0° |
| C5 | C6 | C1 | O1 | 175.7° | 180.0° |
| C5 | C6 | O6 | H10 | 119.3° | 120.0° |
| C5 | C6 | O6 | P6 | 97.7° | 120.0° |
| C5 | C6 | C1 | H1 | 64.9° | 59.9° |
| C6 | C5 | C4 | H8 | 64.4° | 60.0° |
| C6 | C5 | O5 | H11 | 25.7° | 180.0° |
| C6 | C1 | O1 | H1 | 118.7° | 120.0° |
| C1 | C6 | O6 | H10 | 119.0° | 120.0° |
| C6 | C1 | O1 | P1 | 144.3° | 120.0° |
| C1 | C6 | O6 | P6 | 140.5° | 120.0° |
| C6 | C1 | C2 | H2 | 172.1° | 180.0° |
| C1 | C6 | C5 | H9 | 60.9° | 59.9° |
| O1 | C1 | C6 | O6 | 65.3° | 60.0° |
| C1 | O1 | P1 | O31 | 173.4° | 175.0° |
| C1 | O1 | P1 | O11 | 52.4° | 65.0° |
| O1 | C1 | C2 | H2 | 71.5° | 60.0° |
| O1 | C1 | C6 | H10 | 54.4° | 60.0° |
| C6 | O6 | P6 | O36 | 58.1° | 54.9° |
| C6 | O6 | P6 | O16 | 60.0° | 175.0° |
| C6 | O6 | P6 | O26 | 177.6° | 65.0° |
| O6 | C6 | C1 | H1 | 54.1° | 60.0° |
| O6 | C6 | C5 | H9 | 57.8° | 60.0° |
| O1 | P1 | O31 | O11 | 118.7° | 120.0° |
| P1 | O1 | C1 | H1 | 25.6° | 0.0° |
| O1 | P1 | O11 | H12 | 112.4° | 60.0° |
| O1 | P1 | O31 | H13 | 112.4° | 180.0° |
| O31 | P1 | O11 | H12 | 129.8° | 60.0° |
| O11 | P1 | O31 | H13 | 128.9° | 60.0° |
| O6 | P6 | O36 | O16 | 112.5° | 120.1° |
| O6 | P6 | O36 | O26 | 116.0° | 120.0° |
| O6 | P6 | O16 | O26 | 119.3° | 120.0° |
| O6 | P6 | O26 | H6 | 110.8° | 60.0° |
| O6 | P6 | O16 | H7 | 109.0° | 180.0° |
| P6 | O6 | C6 | H10 | 21.6° | 0.0° |
| O36 | P6 | O16 | O26 | 131.7° | 119.9° |
| O36 | P6 | O26 | H6 | 0.0° | 180.0° |
| O36 | P6 | O16 | H7 | 0.0° | 59.9° |
| O16 | P6 | O26 | H6 | 131.5° | 60.0° |
| O26 | P6 | O16 | H7 | 131.6° | 60.0° |
| H1 | C1 | C2 | H2 | 50.2° | 60.0° |
| H1 | C1 | C6 | H10 | 173.8° | 179.9° |
| H2 | C2 | C3 | H3 | 52.6° | 59.9° |
| H2 | C2 | C3 | H4 | 66.5° | 60.0° |
| H2 | C2 | O2 | H5 | 60.0° | 60.0° |
| H3 | C3 | C4 | H8 | 175.5° | 60.0° |
| H4 | C3 | C4 | H8 | 56.4° | 179.9° |
| H8 | C4 | C5 | H9 | 177.2° | 180.0° |
| H9 | C5 | C6 | H10 | 177.7° | 179.9° |
| H9 | C5 | O5 | H11 | 94.0° | 59.9° |
