I4P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O41 | P1 | sing | 1.61Å | 1.61Å | |
| O41 | H41 | sing | 0.97Å | 0.95Å | |
| P1 | O21 | doub | 1.48Å | 1.62Å | |
| P1 | O31 | sing | 1.61Å | 1.48Å | |
| P1 | O11 | sing | 1.61Å | 1.61Å | |
| O31 | H31 | sing | 0.97Å | 0.95Å | |
| O11 | C1 | sing | 1.43Å | 1.42Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | C6 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.11Å | |
| C2 | O16 | sing | 1.43Å | 1.44Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | H2 | sing | 1.09Å | 1.11Å | |
| O16 | H16 | sing | 0.97Å | 0.95Å | |
| C3 | O15 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | H3 | sing | 1.09Å | 1.12Å | |
| O15 | P5 | sing | 1.61Å | 1.62Å | |
| P5 | O45 | doub | 1.48Å | 1.61Å | |
| P5 | O25 | sing | 1.61Å | 1.61Å | |
| P5 | O35 | sing | 1.61Å | 1.48Å | |
| O25 | H25 | sing | 0.97Å | 0.95Å | |
| O35 | H35 | sing | 0.97Å | 0.95Å | |
| C4 | O14 | sing | 1.43Å | 1.43Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | H4 | sing | 1.09Å | 1.11Å | |
| O14 | P4 | sing | 1.61Å | 1.62Å | |
| P4 | O44 | sing | 1.61Å | 1.61Å | |
| P4 | O24 | doub | 1.48Å | 1.60Å | |
| P4 | O34 | sing | 1.61Å | 1.49Å | |
| O44 | H44 | sing | 0.97Å | 0.95Å | |
| O34 | H34 | sing | 0.97Å | 0.95Å | |
| C5 | O13 | sing | 1.43Å | 1.42Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | H5 | sing | 1.09Å | 1.12Å | |
| O13 | H13 | sing | 0.97Å | 0.95Å | |
| C6 | O12 | sing | 1.43Å | 1.42Å | |
| C6 | H6 | sing | 1.09Å | 1.12Å | |
| O12 | P2 | sing | 1.61Å | 1.62Å | |
| P2 | O42 | sing | 1.61Å | 1.62Å | |
| P2 | O22 | sing | 1.61Å | 1.59Å | |
| P2 | O32 | doub | 1.48Å | 1.49Å | |
| O42 | H42 | sing | 0.97Å | 0.95Å | |
| O22 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| P1 | O41 | H41 | 106.3° | 106.8° |
| O41 | P1 | O21 | 106.3° | 109.4° |
| O41 | P1 | O31 | 107.7° | 109.5° |
| O41 | P1 | O11 | 108.3° | 109.5° |
| O21 | P1 | O31 | 113.5° | 109.5° |
| O21 | P1 | O11 | 105.9° | 109.5° |
| O31 | P1 | O11 | 114.9° | 109.5° |
| P1 | O31 | H31 | 107.6° | 106.8° |
| P1 | O11 | C1 | 118.5° | 106.8° |
| O11 | C1 | C2 | 109.1° | 109.5° |
| O11 | C1 | C6 | 109.3° | 109.5° |
| O11 | C1 | H1 | 111.1° | 109.5° |
| C2 | C1 | C6 | 112.9° | 109.4° |
| C2 | C1 | H1 | 107.4° | 109.4° |
| C1 | C2 | O16 | 109.7° | 109.4° |
| C1 | C2 | C3 | 111.9° | 109.5° |
| C1 | C2 | H2 | 107.9° | 109.5° |
| C6 | C1 | H1 | 107.1° | 109.5° |
| C1 | C6 | C5 | 111.5° | 109.4° |
| C1 | C6 | O12 | 108.7° | 109.5° |
| C1 | C6 | H6 | 108.1° | 109.5° |
| O16 | C2 | C3 | 110.2° | 109.4° |
| O16 | C2 | H2 | 109.7° | 109.4° |
| C2 | O16 | H16 | 109.7° | 106.7° |
| C3 | C2 | H2 | 107.4° | 109.5° |
| C2 | C3 | O15 | 109.1° | 109.5° |
| C2 | C3 | C4 | 112.2° | 109.5° |
| C2 | C3 | H3 | 107.3° | 109.4° |
| O15 | C3 | C4 | 107.7° | 109.5° |
| O15 | C3 | H3 | 111.8° | 109.5° |
| C3 | O15 | P5 | 123.7° | 106.8° |
| C4 | C3 | H3 | 108.7° | 109.5° |
| C3 | C4 | O14 | 108.9° | 109.5° |
| C3 | C4 | C5 | 112.8° | 109.5° |
| C3 | C4 | H4 | 107.2° | 109.5° |
| O15 | P5 | O45 | 106.6° | 109.5° |
| O15 | P5 | O25 | 106.7° | 109.5° |
| O15 | P5 | O35 | 110.4° | 109.5° |
| O45 | P5 | O25 | 106.1° | 109.5° |
| O45 | P5 | O35 | 114.3° | 109.5° |
| O25 | P5 | O35 | 112.4° | 109.4° |
| P5 | O25 | H25 | 106.7° | 106.9° |
| P5 | O35 | H35 | 110.3° | 106.8° |
| O14 | C4 | C5 | 108.3° | 109.5° |
| O14 | C4 | H4 | 111.8° | 109.4° |
| C4 | O14 | P4 | 122.1° | 106.8° |
| C5 | C4 | H4 | 107.8° | 109.5° |
| C4 | C5 | O13 | 108.7° | 109.5° |
| C4 | C5 | C6 | 113.0° | 109.5° |
| C4 | C5 | H5 | 107.3° | 109.5° |
| O14 | P4 | O44 | 103.0° | 109.5° |
| O14 | P4 | O24 | 106.8° | 109.4° |
| O14 | P4 | O34 | 113.2° | 109.5° |
| O44 | P4 | O24 | 105.7° | 109.5° |
| O44 | P4 | O34 | 114.8° | 109.5° |
| P4 | O44 | H44 | 103.0° | 106.8° |
| O24 | P4 | O34 | 112.5° | 109.5° |
| P4 | O34 | H34 | 113.1° | 106.8° |
| O13 | C5 | C6 | 108.5° | 109.4° |
| O13 | C5 | H5 | 111.8° | 109.5° |
| C5 | O13 | H13 | 108.8° | 106.8° |
| C6 | C5 | H5 | 107.5° | 109.5° |
| C5 | C6 | O12 | 107.6° | 109.4° |
| C5 | C6 | H6 | 109.1° | 109.5° |
| O12 | C6 | H6 | 111.9° | 109.5° |
| C6 | O12 | P2 | 124.5° | 106.8° |
| O12 | P2 | O42 | 110.1° | 109.5° |
| O12 | P2 | O22 | 103.4° | 109.5° |
| O12 | P2 | O32 | 111.5° | 109.4° |
| O42 | P2 | O22 | 103.2° | 109.5° |
| O42 | P2 | O32 | 116.7° | 109.4° |
| P2 | O42 | H42 | 110.1° | 106.8° |
| O22 | P2 | O32 | 110.7° | 109.5° |
| P2 | O22 | H22 | 103.4° | 106.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O41 | P1 | O21 | O31 | 118.1° | 120.0° |
| O41 | P1 | O21 | O11 | 115.0° | 119.9° |
| O41 | P1 | O31 | O11 | 120.7° | 120.0° |
| O41 | P1 | O31 | H31 | 180.0° | 60.0° |
| O41 | P1 | O11 | C1 | 62.2° | 175.0° |
| H41 | O41 | P1 | O21 | 180.0° | 60.0° |
| H41 | O41 | P1 | O31 | 58.1° | 60.0° |
| H41 | O41 | P1 | O11 | 66.6° | 180.0° |
| O21 | P1 | O31 | O11 | 122.0° | 120.0° |
| O21 | P1 | O31 | H31 | 62.7° | 180.0° |
| O21 | P1 | O11 | C1 | 175.9° | 55.0° |
| O31 | P1 | O11 | C1 | 58.1° | 65.0° |
| O11 | P1 | O31 | H31 | 59.3° | 60.0° |
| P1 | O11 | C1 | C2 | 111.7° | 120.0° |
| P1 | O11 | C1 | C6 | 124.5° | 120.0° |
| P1 | O11 | C1 | H1 | 6.5° | 0.0° |
| O11 | C1 | C2 | C6 | 121.7° | 120.0° |
| O11 | C1 | C2 | H1 | 120.5° | 120.1° |
| O11 | C1 | C6 | H1 | 120.4° | 120.1° |
| O11 | C1 | C2 | O16 | 52.5° | 60.0° |
| O11 | C1 | C2 | C3 | 175.1° | 180.0° |
| O11 | C1 | C2 | H2 | 67.0° | 60.0° |
| O11 | C1 | C6 | C5 | 174.6° | 180.0° |
| O11 | C1 | C6 | O12 | 67.0° | 60.1° |
| O11 | C1 | C6 | H6 | 54.7° | 59.9° |
| C2 | C1 | C6 | H1 | 118.0° | 120.0° |
| C1 | C2 | O16 | C3 | 123.6° | 120.0° |
| C1 | C2 | O16 | H2 | 118.3° | 120.0° |
| C1 | C2 | C3 | H2 | 118.2° | 120.1° |
| C1 | C2 | O16 | H16 | 180.0° | 180.0° |
| C1 | C2 | C3 | O15 | 171.0° | 180.0° |
| C1 | C2 | C3 | C4 | 51.8° | 59.9° |
| C1 | C2 | C3 | H3 | 67.6° | 60.0° |
| C2 | C1 | C6 | C5 | 53.0° | 60.0° |
| C2 | C1 | C6 | O12 | 171.4° | 180.0° |
| C2 | C1 | C6 | H6 | 66.9° | 60.0° |
| C6 | C1 | C2 | O16 | 69.2° | 60.0° |
| C6 | C1 | C2 | C3 | 53.3° | 60.0° |
| C6 | C1 | C2 | H2 | 171.3° | 179.9° |
| C1 | C6 | C5 | C4 | 51.9° | 60.0° |
| C1 | C6 | C5 | O13 | 172.6° | 180.0° |
| C1 | C6 | C5 | O12 | 119.0° | 120.0° |
| C1 | C6 | C5 | H6 | 119.4° | 120.0° |
| C1 | C6 | C5 | H5 | 66.3° | 60.0° |
| C1 | C6 | O12 | H6 | 119.3° | 120.0° |
| C1 | C6 | O12 | P2 | 100.2° | 120.0° |
| H1 | C1 | C2 | O16 | 173.0° | 180.0° |
| H1 | C1 | C2 | C3 | 64.5° | 60.0° |
| H1 | C1 | C2 | H2 | 53.5° | 60.1° |
| H1 | C1 | C6 | C5 | 64.9° | 59.9° |
| H1 | C1 | C6 | O12 | 53.5° | 60.0° |
| H1 | C1 | C6 | H6 | 175.1° | 180.0° |
| O16 | C2 | C3 | H2 | 119.5° | 120.0° |
| O16 | C2 | C3 | O15 | 48.7° | 60.0° |
| O16 | C2 | C3 | C4 | 70.5° | 60.0° |
| O16 | C2 | C3 | H3 | 170.1° | 180.0° |
| C3 | C2 | O16 | H16 | 56.4° | 60.0° |
| C2 | C3 | O15 | C4 | 122.0° | 120.0° |
| C2 | C3 | O15 | H3 | 118.6° | 119.9° |
| C2 | C3 | C4 | H3 | 118.5° | 119.9° |
| C2 | C3 | O15 | P5 | 91.0° | 120.0° |
| C2 | C3 | C4 | O14 | 171.3° | 180.0° |
| C2 | C3 | C4 | C5 | 51.0° | 60.0° |
| C2 | C3 | C4 | H4 | 67.5° | 60.1° |
| H2 | C2 | O16 | H16 | 61.7° | 60.0° |
| H2 | C2 | C3 | O15 | 70.8° | 59.9° |
| H2 | C2 | C3 | C4 | 170.0° | 180.0° |
| H2 | C2 | C3 | H3 | 50.6° | 60.0° |
| O15 | C3 | C4 | H3 | 121.4° | 120.0° |
| C3 | O15 | P5 | O45 | 76.9° | 55.0° |
| C3 | O15 | P5 | O25 | 36.1° | 65.0° |
| C3 | O15 | P5 | O35 | 158.5° | 175.0° |
| O15 | C3 | C4 | O14 | 68.6° | 59.9° |
| O15 | C3 | C4 | C5 | 171.1° | 180.0° |
| O15 | C3 | C4 | H4 | 52.6° | 60.0° |
| C4 | C3 | O15 | P5 | 147.0° | 120.0° |
| C3 | C4 | O14 | C5 | 123.0° | 120.1° |
| C3 | C4 | O14 | H4 | 118.3° | 120.0° |
| C3 | C4 | C5 | H4 | 118.2° | 120.0° |
| C3 | C4 | O14 | P4 | 120.9° | 120.0° |
| C3 | C4 | C5 | O13 | 171.9° | 180.0° |
| C3 | C4 | C5 | C6 | 51.4° | 60.0° |
| C3 | C4 | C5 | H5 | 66.9° | 60.0° |
| H3 | C3 | O15 | P5 | 27.6° | 0.0° |
| H3 | C3 | C4 | O14 | 52.7° | 60.1° |
| H3 | C3 | C4 | C5 | 67.5° | 60.0° |
| H3 | C3 | C4 | H4 | 173.9° | 180.0° |
| O15 | P5 | O45 | O25 | 113.4° | 120.0° |
| O15 | P5 | O45 | O35 | 122.2° | 120.0° |
| O15 | P5 | O25 | O35 | 121.1° | 120.0° |
| O15 | P5 | O25 | H25 | 180.0° | 60.0° |
| O15 | P5 | O35 | H35 | 180.0° | 180.0° |
| O45 | P5 | O25 | O35 | 125.6° | 120.0° |
| O45 | P5 | O25 | H25 | 66.6° | 180.0° |
| O45 | P5 | O35 | H35 | 59.9° | 60.0° |
| O25 | P5 | O35 | H35 | 61.1° | 60.0° |
| O35 | P5 | O25 | H25 | 59.0° | 60.0° |
| O14 | C4 | C5 | H4 | 121.2° | 119.9° |
| C4 | O14 | P4 | O44 | 147.4° | 175.0° |
| C4 | O14 | P4 | O24 | 101.5° | 55.0° |
| C4 | O14 | P4 | O34 | 22.9° | 65.0° |
| O14 | C4 | C5 | O13 | 67.4° | 60.0° |
| O14 | C4 | C5 | C6 | 172.0° | 179.9° |
| O14 | C4 | C5 | H5 | 53.7° | 60.0° |
| C5 | C4 | O14 | P4 | 116.1° | 120.0° |
| C4 | C5 | O13 | C6 | 123.3° | 120.0° |
| C4 | C5 | O13 | H5 | 118.3° | 120.0° |
| C4 | C5 | C6 | H5 | 118.2° | 120.0° |
| C4 | C5 | O13 | H13 | 180.0° | 60.1° |
| C4 | C5 | C6 | O12 | 170.9° | 180.0° |
| C4 | C5 | C6 | H6 | 67.5° | 60.0° |
| H4 | C4 | O14 | P4 | 2.6° | 0.0° |
| H4 | C4 | C5 | O13 | 53.7° | 59.9° |
| H4 | C4 | C5 | C6 | 66.8° | 60.0° |
| H4 | C4 | C5 | H5 | 174.9° | 180.0° |
| O14 | P4 | O44 | O24 | 112.0° | 120.0° |
| O14 | P4 | O44 | O34 | 123.4° | 120.0° |
| O14 | P4 | O24 | O34 | 124.8° | 120.0° |
| O14 | P4 | O44 | H44 | 179.9° | 179.9° |
| O14 | P4 | O34 | H34 | 180.0° | 60.1° |
| O44 | P4 | O24 | O34 | 126.0° | 120.0° |
| O44 | P4 | O34 | H34 | 62.2° | 59.9° |
| O24 | P4 | O44 | H44 | 68.0° | 60.0° |
| O24 | P4 | O34 | H34 | 58.7° | 180.0° |
| O34 | P4 | O44 | H44 | 56.6° | 60.0° |
| O13 | C5 | C6 | H5 | 121.1° | 120.0° |
| O13 | C5 | C6 | O12 | 68.4° | 60.0° |
| O13 | C5 | C6 | H6 | 53.2° | 60.0° |
| C6 | C5 | O13 | H13 | 56.7° | 180.0° |
| C5 | C6 | O12 | H6 | 119.8° | 120.1° |
| C5 | C6 | O12 | P2 | 139.0° | 120.1° |
| H5 | C5 | O13 | H13 | 61.7° | 60.0° |
| H5 | C5 | C6 | O12 | 52.7° | 60.0° |
| H5 | C5 | C6 | H6 | 174.3° | 180.0° |
| C6 | O12 | P2 | O42 | 12.0° | 175.0° |
| C6 | O12 | P2 | O22 | 97.8° | 64.9° |
| C6 | O12 | P2 | O32 | 143.2° | 55.1° |
| H6 | C6 | O12 | P2 | 19.1° | 0.0° |
| O12 | P2 | O42 | O22 | 109.9° | 120.1° |
| O12 | P2 | O42 | O32 | 128.5° | 119.9° |
| O12 | P2 | O22 | O32 | 119.6° | 120.0° |
| O12 | P2 | O42 | H42 | 180.0° | 179.9° |
| O12 | P2 | O22 | H22 | 180.0° | 60.1° |
| O42 | P2 | O22 | O32 | 125.6° | 120.0° |
| O42 | P2 | O22 | H22 | 65.3° | 60.0° |
| O22 | P2 | O42 | H42 | 70.2° | 60.0° |
| O32 | P2 | O42 | H42 | 51.5° | 60.0° |
| O32 | P2 | O22 | H22 | 60.4° | 180.0° |
