I7P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | C1 | sing | 1.43Å | 1.44Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C1 | C6 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| O12 | C2 | sing | 1.43Å | 1.43Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O13 | C3 | sing | 1.43Å | 1.44Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | O14 | sing | 1.43Å | 1.42Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | C5 | sing | 1.53Å | 1.54Å | |
| C5 | O15 | sing | 1.43Å | 1.43Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | O16 | sing | 1.43Å | 1.43Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| PA1 | O11 | sing | 1.61Å | 1.62Å | |
| PA2 | O12 | sing | 1.61Å | 1.64Å | |
| O13 | PA3 | sing | 1.61Å | 1.62Å | |
| O14 | PA4 | sing | 1.61Å | 1.63Å | |
| O15 | PA5 | sing | 1.61Å | 1.63Å | |
| PA6 | O16 | sing | 1.61Å | 1.60Å | |
| PA1 | O21 | sing | 1.61Å | 1.63Å | |
| O21 | HO21 | sing | 0.97Å | 0.95Å | |
| O22 | PA2 | sing | 1.61Å | 1.61Å | |
| O22 | HO22 | sing | 0.97Å | 0.95Å | |
| PA3 | O23 | sing | 1.61Å | 1.63Å | |
| O23 | HO23 | sing | 0.97Å | 0.95Å | |
| O24 | PA4 | sing | 1.61Å | 1.62Å | |
| O24 | HO24 | sing | 0.97Å | 0.95Å | |
| PA5 | O25 | doub | 1.48Å | 1.49Å | |
| PA6 | O26 | sing | 1.61Å | 1.61Å | |
| O26 | HO26 | sing | 0.97Å | 0.95Å | |
| O31 | PA1 | sing | 1.61Å | 1.62Å | |
| O31 | HO31 | sing | 0.97Å | 0.95Å | |
| O32 | PA2 | doub | 1.48Å | 1.61Å | |
| O33 | PA3 | doub | 1.48Å | 1.63Å | |
| O34 | PA4 | doub | 1.48Å | 1.62Å | |
| PA5 | O35 | sing | 1.61Å | 1.48Å | |
| O35 | HO35 | sing | 0.97Å | 0.95Å | |
| PA6 | O36 | sing | 1.61Å | 1.63Å | |
| O36 | HO36 | sing | 0.97Å | 0.95Å | |
| O41 | PA1 | doub | 1.48Å | 1.49Å | |
| O42 | PA2 | sing | 1.61Å | 1.47Å | |
| O42 | HO42 | sing | 0.97Å | 0.95Å | |
| O43 | PA3 | sing | 1.61Å | 1.50Å | |
| O43 | HO43 | sing | 0.97Å | 0.95Å | |
| PA4 | O44 | sing | 1.61Å | 1.48Å | |
| O44 | HO44 | sing | 0.97Å | 0.95Å | |
| O45 | PA5 | sing | 1.61Å | 1.61Å | |
| O45 | PB5 | sing | 1.61Å | 1.62Å | |
| O46 | PA6 | doub | 1.48Å | 1.49Å | |
| PB5 | O55 | sing | 1.61Å | 1.62Å | |
| O55 | HO55 | sing | 0.97Å | 0.95Å | |
| O65 | PB5 | sing | 1.61Å | 1.63Å | |
| O65 | HO65 | sing | 0.97Å | 0.95Å | |
| O75 | PB5 | doub | 1.48Å | 1.49Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | C1 | C2 | 110.0° | 109.5° |
| O11 | C1 | C6 | 109.6° | 109.5° |
| O11 | C1 | H1 | 109.3° | 109.5° |
| C1 | O11 | PA1 | 119.9° | 123.0° |
| C2 | C1 | C6 | 110.4° | 109.4° |
| C2 | C1 | H1 | 108.5° | 109.4° |
| C1 | C2 | O12 | 109.8° | 109.5° |
| C1 | C2 | C3 | 108.1° | 109.5° |
| C1 | C2 | H2 | 110.4° | 109.4° |
| C6 | C1 | H1 | 109.0° | 109.5° |
| C1 | C6 | C5 | 111.4° | 109.5° |
| C1 | C6 | O16 | 108.9° | 109.4° |
| C1 | C6 | H6 | 107.8° | 109.5° |
| O12 | C2 | C3 | 110.1° | 109.5° |
| O12 | C2 | H2 | 108.4° | 109.5° |
| C2 | O12 | PA2 | 123.4° | 123.0° |
| C3 | C2 | H2 | 110.1° | 109.5° |
| C2 | C3 | O13 | 111.1° | 109.5° |
| C2 | C3 | C4 | 111.9° | 109.4° |
| C2 | C3 | H3 | 106.5° | 109.5° |
| O13 | C3 | C4 | 109.1° | 109.5° |
| O13 | C3 | H3 | 109.5° | 109.5° |
| C3 | O13 | PA3 | 119.1° | 123.0° |
| C4 | C3 | H3 | 108.6° | 109.5° |
| C3 | C4 | C5 | 111.1° | 109.5° |
| C3 | C4 | O14 | 106.7° | 109.5° |
| C3 | C4 | H4 | 109.4° | 109.5° |
| C5 | C4 | O14 | 106.7° | 109.4° |
| C5 | C4 | H4 | 109.3° | 109.5° |
| C4 | C5 | C6 | 113.4° | 109.4° |
| C4 | C5 | O15 | 109.2° | 109.5° |
| C4 | C5 | H5 | 106.7° | 109.5° |
| O14 | C4 | H4 | 113.6° | 109.5° |
| C4 | O14 | PA4 | 123.2° | 123.0° |
| C6 | C5 | O15 | 108.7° | 109.5° |
| C6 | C5 | H5 | 107.3° | 109.5° |
| C5 | C6 | O16 | 107.0° | 109.5° |
| C5 | C6 | H6 | 109.7° | 109.5° |
| O15 | C5 | H5 | 111.6° | 109.5° |
| C5 | O15 | PA5 | 120.4° | 122.9° |
| O16 | C6 | H6 | 112.2° | 109.5° |
| C6 | O16 | PA6 | 119.7° | 123.0° |
| O11 | PA1 | O21 | 108.0° | 109.5° |
| O11 | PA1 | O31 | 105.0° | 109.5° |
| O11 | PA1 | O41 | 111.4° | 109.4° |
| O12 | PA2 | O22 | 105.5° | 109.5° |
| O12 | PA2 | O32 | 109.0° | 109.5° |
| O12 | PA2 | O42 | 110.1° | 109.5° |
| O13 | PA3 | O23 | 104.1° | 109.5° |
| O13 | PA3 | O33 | 105.6° | 109.5° |
| O13 | PA3 | O43 | 110.9° | 109.5° |
| O14 | PA4 | O24 | 105.1° | 109.5° |
| O14 | PA4 | O34 | 107.2° | 109.5° |
| O14 | PA4 | O44 | 110.6° | 109.5° |
| O15 | PA5 | O25 | 111.6° | 109.5° |
| O15 | PA5 | O35 | 107.1° | 109.5° |
| O15 | PA5 | O45 | 99.5° | 109.4° |
| O16 | PA6 | O26 | 105.6° | 109.5° |
| O16 | PA6 | O36 | 109.3° | 109.4° |
| O16 | PA6 | O46 | 112.1° | 109.5° |
| PA1 | O21 | HO21 | 109.5° | 114.0° |
| O21 | PA1 | O31 | 105.8° | 109.5° |
| O21 | PA1 | O41 | 112.3° | 109.5° |
| PA2 | O22 | HO22 | 109.5° | 114.0° |
| O22 | PA2 | O32 | 105.4° | 109.5° |
| O22 | PA2 | O42 | 114.6° | 109.5° |
| PA3 | O23 | HO23 | 109.5° | 114.0° |
| O23 | PA3 | O33 | 107.0° | 109.5° |
| O23 | PA3 | O43 | 115.6° | 109.5° |
| PA4 | O24 | HO24 | 109.5° | 114.0° |
| O24 | PA4 | O34 | 106.2° | 109.5° |
| O24 | PA4 | O44 | 113.1° | 109.4° |
| O25 | PA5 | O35 | 119.5° | 109.5° |
| O25 | PA5 | O45 | 107.2° | 109.4° |
| PA6 | O26 | HO26 | 109.5° | 114.0° |
| O26 | PA6 | O36 | 106.0° | 109.5° |
| O26 | PA6 | O46 | 112.4° | 109.5° |
| PA1 | O31 | HO31 | 109.5° | 114.0° |
| O31 | PA1 | O41 | 113.8° | 109.5° |
| O32 | PA2 | O42 | 111.8° | 109.5° |
| O33 | PA3 | O43 | 112.9° | 109.5° |
| O34 | PA4 | O44 | 114.2° | 109.5° |
| PA5 | O35 | HO35 | 109.5° | 113.9° |
| O35 | PA5 | O45 | 110.1° | 109.5° |
| PA6 | O36 | HO36 | 109.5° | 114.0° |
| O36 | PA6 | O46 | 111.1° | 109.5° |
| PA2 | O42 | HO42 | 109.5° | 114.0° |
| PA3 | O43 | HO43 | 109.5° | 114.0° |
| PA4 | O44 | HO44 | 109.5° | 114.1° |
| PA5 | O45 | PB5 | 121.7° | 134.0° |
| O45 | PB5 | O55 | 106.3° | 109.5° |
| O45 | PB5 | O65 | 104.9° | 109.5° |
| O45 | PB5 | O75 | 112.4° | 109.4° |
| PB5 | O55 | HO55 | 109.5° | 114.0° |
| O55 | PB5 | O65 | 104.6° | 109.5° |
| O55 | PB5 | O75 | 113.9° | 109.5° |
| PB5 | O65 | HO65 | 109.5° | 114.0° |
| O65 | PB5 | O75 | 114.0° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C1 | C2 | C6 | 121.1° | 120.0° |
| O11 | C1 | C2 | H1 | 119.6° | 120.0° |
| O11 | C1 | C6 | H1 | 119.6° | 120.0° |
| O11 | C1 | C2 | O12 | 61.6° | 60.0° |
| O11 | C1 | C2 | C3 | 178.3° | 180.0° |
| O11 | C1 | C2 | H2 | 57.8° | 60.0° |
| O11 | C1 | C6 | C5 | 178.2° | 180.0° |
| O11 | C1 | C6 | O16 | 64.0° | 60.0° |
| O11 | C1 | C6 | H6 | 57.9° | 60.0° |
| C1 | O11 | PA1 | O21 | 45.7° | 175.0° |
| C1 | O11 | PA1 | O31 | 66.9° | 64.9° |
| C1 | O11 | PA1 | O41 | 169.5° | 55.0° |
| C2 | C1 | C6 | H1 | 119.1° | 120.0° |
| C1 | C2 | O12 | C3 | 118.9° | 120.0° |
| C1 | C2 | O12 | H2 | 120.6° | 120.0° |
| C1 | C2 | C3 | H2 | 120.6° | 120.0° |
| C1 | C2 | C3 | O13 | 177.6° | 180.0° |
| C1 | C2 | C3 | C4 | 60.2° | 60.0° |
| C1 | C2 | C3 | H3 | 58.4° | 60.0° |
| C2 | C1 | C6 | C5 | 56.9° | 60.0° |
| C2 | C1 | C6 | O16 | 174.7° | 180.0° |
| C2 | C1 | C6 | H6 | 63.4° | 60.0° |
| C2 | C1 | O11 | PA1 | 100.6° | 120.0° |
| C1 | C2 | O12 | PA2 | 111.7° | 120.0° |
| C6 | C1 | C2 | O12 | 59.4° | 60.0° |
| C6 | C1 | C2 | C3 | 60.7° | 60.0° |
| C6 | C1 | C2 | H2 | 178.9° | 180.0° |
| C1 | C6 | C5 | C4 | 51.2° | 60.0° |
| C1 | C6 | C5 | O16 | 118.9° | 120.0° |
| C1 | C6 | C5 | H6 | 119.2° | 120.0° |
| C1 | C6 | C5 | O15 | 172.9° | 180.0° |
| C1 | C6 | C5 | H5 | 66.3° | 60.0° |
| C1 | C6 | O16 | H6 | 119.2° | 120.0° |
| C6 | C1 | O11 | PA1 | 137.9° | 120.0° |
| C1 | C6 | O16 | PA6 | 121.3° | 120.0° |
| H1 | C1 | C2 | O12 | 178.8° | 180.0° |
| H1 | C1 | C2 | C3 | 58.7° | 60.0° |
| H1 | C1 | C2 | H2 | 61.8° | 60.0° |
| H1 | C1 | C6 | C5 | 62.2° | 60.0° |
| H1 | C1 | C6 | O16 | 55.6° | 60.0° |
| H1 | C1 | C6 | H6 | 177.5° | 180.0° |
| H1 | C1 | O11 | PA1 | 18.5° | 0.1° |
| O12 | C2 | C3 | H2 | 119.4° | 120.0° |
| O12 | C2 | C3 | O13 | 62.5° | 60.0° |
| O12 | C2 | C3 | C4 | 59.7° | 60.0° |
| O12 | C2 | C3 | H3 | 178.3° | 180.0° |
| C2 | O12 | PA2 | O22 | 70.3° | 175.0° |
| C2 | O12 | PA2 | O32 | 42.5° | 55.0° |
| C2 | O12 | PA2 | O42 | 165.5° | 65.0° |
| C2 | C3 | O13 | C4 | 123.9° | 120.0° |
| C2 | C3 | O13 | H3 | 117.4° | 120.0° |
| C2 | C3 | C4 | H3 | 117.3° | 120.0° |
| C2 | C3 | C4 | C5 | 54.6° | 60.0° |
| C2 | C3 | C4 | O14 | 170.6° | 180.0° |
| C2 | C3 | C4 | H4 | 66.2° | 60.0° |
| C3 | C2 | O12 | PA2 | 129.4° | 120.0° |
| C2 | C3 | O13 | PA3 | 109.4° | 120.0° |
| H2 | C2 | C3 | O13 | 56.9° | 60.0° |
| H2 | C2 | C3 | C4 | 179.2° | 180.0° |
| H2 | C2 | C3 | H3 | 62.2° | 60.0° |
| H2 | C2 | O12 | PA2 | 9.0° | 0.0° |
| O13 | C3 | C4 | H3 | 119.3° | 120.0° |
| O13 | C3 | C4 | C5 | 178.0° | 180.0° |
| O13 | C3 | C4 | O14 | 66.0° | 60.0° |
| O13 | C3 | C4 | H4 | 57.2° | 60.0° |
| C3 | O13 | PA3 | O23 | 61.4° | 175.0° |
| C3 | O13 | PA3 | O33 | 51.1° | 55.0° |
| C3 | O13 | PA3 | O43 | 173.6° | 65.0° |
| C3 | C4 | C5 | O14 | 115.9° | 120.0° |
| C3 | C4 | C5 | H4 | 120.8° | 120.1° |
| C3 | C4 | O14 | H4 | 120.6° | 120.1° |
| C3 | C4 | C5 | C6 | 49.7° | 60.0° |
| C3 | C4 | C5 | O15 | 171.0° | 180.0° |
| C3 | C4 | C5 | H5 | 68.2° | 60.0° |
| C4 | C3 | O13 | PA3 | 126.7° | 120.0° |
| C3 | C4 | O14 | PA4 | 111.3° | 120.0° |
| H3 | C3 | C4 | C5 | 62.7° | 60.0° |
| H3 | C3 | C4 | O14 | 53.2° | 60.0° |
| H3 | C3 | C4 | H4 | 176.5° | 180.0° |
| H3 | C3 | O13 | PA3 | 7.9° | 0.0° |
| C5 | C4 | O14 | H4 | 120.5° | 119.9° |
| C4 | C5 | C6 | O15 | 121.6° | 120.0° |
| C4 | C5 | C6 | H5 | 117.5° | 120.0° |
| C4 | C5 | O15 | H5 | 117.7° | 120.0° |
| C4 | C5 | C6 | O16 | 170.1° | 180.0° |
| C4 | C5 | C6 | H6 | 68.0° | 60.0° |
| C5 | C4 | O14 | PA4 | 129.8° | 120.0° |
| C4 | C5 | O15 | PA5 | 102.4° | 120.0° |
| O14 | C4 | C5 | C6 | 165.7° | 180.0° |
| O14 | C4 | C5 | O15 | 73.0° | 60.0° |
| O14 | C4 | C5 | H5 | 47.8° | 60.0° |
| C4 | O14 | PA4 | O24 | 91.9° | 175.1° |
| C4 | O14 | PA4 | O34 | 20.7° | 55.0° |
| C4 | O14 | PA4 | O44 | 145.8° | 65.0° |
| H4 | C4 | C5 | C6 | 71.1° | 60.0° |
| H4 | C4 | C5 | O15 | 50.2° | 59.9° |
| H4 | C4 | C5 | H5 | 171.0° | 180.0° |
| H4 | C4 | O14 | PA4 | 9.3° | 0.1° |
| C6 | C5 | O15 | H5 | 118.1° | 120.0° |
| C5 | C6 | O16 | H6 | 120.3° | 120.0° |
| C6 | C5 | O15 | PA5 | 133.5° | 120.0° |
| C5 | C6 | O16 | PA6 | 118.1° | 120.0° |
| O15 | C5 | C6 | O16 | 68.2° | 60.0° |
| O15 | C5 | C6 | H6 | 53.6° | 60.0° |
| C5 | O15 | PA5 | O25 | 11.5° | 55.1° |
| C5 | O15 | PA5 | O35 | 121.0° | 65.0° |
| C5 | O15 | PA5 | O45 | 124.4° | 175.0° |
| H5 | C5 | C6 | O16 | 52.6° | 60.0° |
| H5 | C5 | C6 | H6 | 174.5° | 180.0° |
| H5 | C5 | O15 | PA5 | 15.4° | 0.0° |
| C6 | O16 | PA6 | O26 | 151.9° | 65.0° |
| C6 | O16 | PA6 | O36 | 38.3° | 175.0° |
| C6 | O16 | PA6 | O46 | 85.4° | 55.0° |
| H6 | C6 | O16 | PA6 | 2.2° | 0.0° |
| O11 | PA1 | O21 | O31 | 112.0° | 120.0° |
| O11 | PA1 | O21 | O41 | 123.3° | 120.0° |
| O11 | PA1 | O21 | HO21 | 123.3° | 180.0° |
| O11 | PA1 | O31 | O41 | 122.1° | 120.0° |
| O11 | PA1 | O31 | HO31 | 122.1° | 60.1° |
| O12 | PA2 | O22 | O32 | 115.3° | 120.0° |
| O12 | PA2 | O22 | O42 | 121.3° | 120.0° |
| O12 | PA2 | O22 | HO22 | 115.3° | 180.0° |
| O12 | PA2 | O32 | O42 | 122.0° | 120.0° |
| O12 | PA2 | O42 | HO42 | 121.3° | 60.1° |
| O13 | PA3 | O23 | O33 | 111.5° | 120.0° |
| O13 | PA3 | O23 | O43 | 121.9° | 120.0° |
| O13 | PA3 | O23 | HO23 | 111.5° | 180.0° |
| O13 | PA3 | O33 | O43 | 121.3° | 120.0° |
| O13 | PA3 | O43 | HO43 | 118.2° | 60.0° |
| O14 | PA4 | O24 | O34 | 113.4° | 120.0° |
| O14 | PA4 | O24 | O44 | 120.7° | 120.0° |
| O14 | PA4 | O24 | HO24 | 113.4° | 180.0° |
| O14 | PA4 | O34 | O44 | 122.8° | 120.0° |
| O14 | PA4 | O44 | HO44 | 121.0° | 60.0° |
| O15 | PA5 | O25 | O35 | 126.0° | 120.1° |
| O15 | PA5 | O25 | O45 | 108.0° | 119.9° |
| O15 | PA5 | O35 | O45 | 107.3° | 120.0° |
| O15 | PA5 | O35 | HO35 | 128.1° | 60.0° |
| O15 | PA5 | O45 | PB5 | 119.6° | 160.0° |
| O16 | PA6 | O26 | O36 | 115.9° | 120.0° |
| O16 | PA6 | O26 | O46 | 122.5° | 120.1° |
| O16 | PA6 | O26 | HO26 | 122.5° | 60.0° |
| O16 | PA6 | O36 | O46 | 124.2° | 120.0° |
| O16 | PA6 | O36 | HO36 | 124.2° | 180.0° |
| O21 | PA1 | O31 | O41 | 123.8° | 120.0° |
| O21 | PA1 | O31 | HO31 | 123.8° | 60.0° |
| HO21 | O21 | PA1 | O31 | 124.7° | 60.0° |
| HO21 | O21 | PA1 | O41 | 0.0° | 60.0° |
| O22 | PA2 | O32 | O42 | 125.2° | 120.0° |
| O22 | PA2 | O42 | HO42 | 119.9° | 60.0° |
| HO22 | O22 | PA2 | O32 | 0.0° | 60.0° |
| HO22 | O22 | PA2 | O42 | 123.4° | 60.0° |
| O23 | PA3 | O33 | O43 | 128.2° | 120.0° |
| O23 | PA3 | O43 | HO43 | 123.6° | 60.0° |
| HO23 | O23 | PA3 | O33 | 0.0° | 60.0° |
| HO23 | O23 | PA3 | O43 | 126.6° | 60.0° |
| O24 | PA4 | O34 | O44 | 125.3° | 120.0° |
| O24 | PA4 | O44 | HO44 | 121.6° | 60.0° |
| HO24 | O24 | PA4 | O34 | 0.0° | 60.0° |
| HO24 | O24 | PA4 | O44 | 126.0° | 60.0° |
| O25 | PA5 | O35 | O45 | 124.6° | 120.0° |
| O25 | PA5 | O35 | HO35 | 0.0° | 180.0° |
| O25 | PA5 | O45 | PB5 | 124.0° | 40.0° |
| O26 | PA6 | O36 | O46 | 122.4° | 120.0° |
| O26 | PA6 | O36 | HO36 | 122.4° | 60.0° |
| HO26 | O26 | PA6 | O36 | 121.7° | 60.0° |
| HO26 | O26 | PA6 | O46 | 0.0° | 180.0° |
| HO31 | O31 | PA1 | O41 | 0.0° | 180.0° |
| O32 | PA2 | O42 | HO42 | 0.0° | 180.0° |
| O33 | PA3 | O43 | HO43 | 0.0° | 180.0° |
| O34 | PA4 | O44 | HO44 | 0.0° | 180.0° |
| O35 | PA5 | O45 | PB5 | 7.4° | 80.0° |
| HO35 | O35 | PA5 | O45 | 124.6° | 60.0° |
| HO36 | O36 | PA6 | O46 | 0.0° | 60.0° |
| PA5 | O45 | PB5 | O55 | 60.3° | 80.0° |
| PA5 | O45 | PB5 | O65 | 170.7° | 160.0° |
| PA5 | O45 | PB5 | O75 | 65.0° | 40.0° |
| O45 | PB5 | O55 | O65 | 110.6° | 120.0° |
| O45 | PB5 | O55 | O75 | 124.3° | 120.0° |
| O45 | PB5 | O55 | HO55 | 124.3° | 60.0° |
| O45 | PB5 | O65 | O75 | 123.3° | 120.0° |
| O45 | PB5 | O65 | HO65 | 123.3° | 180.0° |
| O55 | PB5 | O65 | O75 | 125.1° | 120.0° |
| O55 | PB5 | O65 | HO65 | 125.1° | 60.0° |
| HO55 | O55 | PB5 | O65 | 125.1° | 60.0° |
| HO55 | O55 | PB5 | O75 | 0.0° | 180.0° |
| HO65 | O65 | PB5 | O75 | 0.0° | 60.0° |
