I5P
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.53Å | 1.53Å | |
C1 | C6 | sing | 1.53Å | 1.52Å | |
C1 | O11 | sing | 1.43Å | 1.44Å | |
C1 | H1 | sing | 1.09Å | 1.12Å | |
C2 | C3 | sing | 1.53Å | 1.54Å | |
C2 | O12 | sing | 1.43Å | 1.44Å | |
C2 | H2 | sing | 1.09Å | 1.11Å | |
C3 | C4 | sing | 1.53Å | 1.53Å | |
C3 | O13 | sing | 1.43Å | 1.44Å | |
C3 | H3 | sing | 1.09Å | 1.11Å | |
C4 | C5 | sing | 1.53Å | 1.53Å | |
C4 | O14 | sing | 1.43Å | 1.44Å | |
C4 | H4 | sing | 1.09Å | 1.12Å | |
C5 | C6 | sing | 1.53Å | 1.52Å | |
C5 | O15 | sing | 1.43Å | 1.44Å | |
C5 | H5 | sing | 1.09Å | 1.12Å | |
C6 | O16 | sing | 1.43Å | 1.42Å | |
C6 | H6 | sing | 1.09Å | 1.11Å | |
O11 | P1 | sing | 1.61Å | 1.63Å | |
P1 | O21 | doub | 1.48Å | 1.52Å | |
P1 | O31 | sing | 1.61Å | 1.52Å | |
P1 | O41 | sing | 1.61Å | 1.52Å | |
O31 | H31 | sing | 0.97Å | 0.95Å | |
O41 | H41 | sing | 0.97Å | 0.95Å | |
O12 | P2 | sing | 1.61Å | 1.63Å | |
P2 | O22 | doub | 1.48Å | 1.52Å | |
P2 | O32 | sing | 1.61Å | 1.52Å | |
P2 | O42 | sing | 1.61Å | 1.52Å | |
O32 | H32 | sing | 0.97Å | 0.95Å | |
O42 | H42 | sing | 0.97Å | 0.95Å | |
O13 | P3 | sing | 1.61Å | 1.63Å | |
P3 | O23 | doub | 1.48Å | 1.52Å | |
P3 | O33 | sing | 1.61Å | 1.52Å | |
P3 | O43 | sing | 1.61Å | 1.52Å | |
O33 | H33 | sing | 0.97Å | 0.95Å | |
O43 | H43 | sing | 0.97Å | 0.95Å | |
O14 | P4 | sing | 1.61Å | 1.63Å | |
P4 | O24 | doub | 1.48Å | 1.52Å | |
P4 | O34 | sing | 1.61Å | 1.52Å | |
P4 | O44 | sing | 1.61Å | 1.53Å | |
O34 | H34 | sing | 0.97Å | 0.95Å | |
O44 | H44 | sing | 0.97Å | 0.95Å | |
O15 | P5 | sing | 1.61Å | 1.63Å | |
P5 | O25 | doub | 1.48Å | 1.52Å | |
P5 | O35 | sing | 1.61Å | 1.52Å | |
P5 | O45 | sing | 1.61Å | 1.53Å | |
O35 | H35 | sing | 0.97Å | 0.95Å | |
O45 | H45 | sing | 0.97Å | 0.95Å | |
O16 | H16 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C6 | 116.6° | 109.5° |
C2 | C1 | O11 | 110.8° | 109.5° |
C2 | C1 | H1 | 103.8° | 109.5° |
C1 | C2 | C3 | 118.4° | 109.5° |
C1 | C2 | O12 | 110.6° | 109.4° |
C1 | C2 | H2 | 102.4° | 109.4° |
C6 | C1 | O11 | 110.7° | 109.4° |
C6 | C1 | H1 | 103.8° | 109.5° |
C1 | C6 | C5 | 113.4° | 109.5° |
C1 | C6 | O16 | 110.2° | 109.4° |
C1 | C6 | H6 | 106.3° | 109.5° |
O11 | C1 | H1 | 110.6° | 109.5° |
C1 | O11 | P1 | 120.5° | 106.8° |
C3 | C2 | O12 | 110.5° | 109.5° |
C3 | C2 | H2 | 102.5° | 109.6° |
C2 | C3 | C4 | 116.7° | 109.5° |
C2 | C3 | O13 | 109.8° | 109.4° |
C2 | C3 | H3 | 104.1° | 109.5° |
O12 | C2 | H2 | 111.8° | 109.4° |
C2 | O12 | P2 | 121.0° | 106.8° |
C4 | C3 | O13 | 109.5° | 109.5° |
C4 | C3 | H3 | 104.5° | 109.5° |
C3 | C4 | C5 | 113.0° | 109.5° |
C3 | C4 | O14 | 108.9° | 109.5° |
C3 | C4 | H4 | 107.5° | 109.4° |
O13 | C3 | H3 | 112.1° | 109.5° |
C3 | O13 | P3 | 121.5° | 106.8° |
C5 | C4 | O14 | 109.9° | 109.5° |
C5 | C4 | H4 | 106.6° | 109.5° |
C4 | C5 | C6 | 110.5° | 109.5° |
C4 | C5 | O15 | 109.8° | 109.5° |
C4 | C5 | H5 | 108.5° | 109.6° |
O14 | C4 | H4 | 110.9° | 109.4° |
C4 | O14 | P4 | 122.1° | 106.9° |
C6 | C5 | O15 | 109.3° | 109.4° |
C6 | C5 | H5 | 109.0° | 109.4° |
C5 | C6 | O16 | 109.9° | 109.5° |
C5 | C6 | H6 | 106.7° | 109.5° |
O15 | C5 | H5 | 109.8° | 109.5° |
C5 | O15 | P5 | 121.5° | 106.8° |
O16 | C6 | H6 | 110.2° | 109.5° |
C6 | O16 | H16 | 110.2° | 106.8° |
O11 | P1 | O21 | 105.5° | 109.5° |
O11 | P1 | O31 | 106.1° | 109.4° |
O11 | P1 | O41 | 105.9° | 109.5° |
O21 | P1 | O31 | 113.0° | 109.5° |
O21 | P1 | O41 | 112.8° | 109.5° |
O31 | P1 | O41 | 112.7° | 109.5° |
P1 | O31 | H31 | 106.1° | 106.8° |
P1 | O41 | H41 | 105.9° | 106.8° |
O12 | P2 | O22 | 106.4° | 109.4° |
O12 | P2 | O32 | 104.7° | 109.5° |
O12 | P2 | O42 | 106.4° | 109.5° |
O22 | P2 | O32 | 112.9° | 109.4° |
O22 | P2 | O42 | 112.7° | 109.5° |
O32 | P2 | O42 | 113.0° | 109.5° |
P2 | O32 | H32 | 104.7° | 106.8° |
P2 | O42 | H42 | 106.3° | 106.8° |
O13 | P3 | O23 | 105.7° | 109.5° |
O13 | P3 | O33 | 106.5° | 109.5° |
O13 | P3 | O43 | 105.0° | 109.5° |
O23 | P3 | O33 | 112.7° | 109.5° |
O23 | P3 | O43 | 113.0° | 109.4° |
O33 | P3 | O43 | 113.0° | 109.5° |
P3 | O33 | H33 | 106.5° | 106.8° |
P3 | O43 | H43 | 105.0° | 106.8° |
O14 | P4 | O24 | 106.5° | 109.5° |
O14 | P4 | O34 | 105.7° | 109.5° |
O14 | P4 | O44 | 105.3° | 109.5° |
O24 | P4 | O34 | 113.3° | 109.4° |
O24 | P4 | O44 | 113.4° | 109.4° |
O34 | P4 | O44 | 111.9° | 109.5° |
P4 | O34 | H34 | 105.7° | 106.9° |
P4 | O44 | H44 | 105.4° | 106.8° |
O15 | P5 | O25 | 107.1° | 109.5° |
O15 | P5 | O35 | 105.3° | 109.5° |
O15 | P5 | O45 | 105.1° | 109.4° |
O25 | P5 | O35 | 113.3° | 109.5° |
O25 | P5 | O45 | 112.0° | 109.5° |
O35 | P5 | O45 | 113.2° | 109.4° |
P5 | O35 | H35 | 105.3° | 106.8° |
P5 | O45 | H45 | 105.0° | 106.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C6 | O11 | 127.9° | 120.0° |
C2 | C1 | C6 | H1 | 113.4° | 120.0° |
C2 | C1 | O11 | H1 | 114.5° | 120.0° |
C1 | C2 | C3 | O12 | 129.0° | 119.9° |
C1 | C2 | C3 | H2 | 111.8° | 120.0° |
C1 | C2 | O12 | H2 | 113.4° | 119.9° |
C1 | C2 | C3 | C4 | 20.3° | 60.0° |
C1 | C2 | C3 | O13 | 145.6° | 180.0° |
C1 | C2 | C3 | H3 | 94.2° | 60.0° |
C2 | C1 | C6 | C5 | 39.6° | 59.9° |
C2 | C1 | C6 | O16 | 84.0° | 60.0° |
C2 | C1 | C6 | H6 | 156.6° | 180.0° |
C2 | C1 | O11 | P1 | 109.0° | 120.0° |
C1 | C2 | O12 | P2 | 113.6° | 120.0° |
C6 | C1 | O11 | H1 | 114.5° | 120.0° |
C6 | C1 | C2 | C3 | 20.6° | 59.9° |
C6 | C1 | C2 | O12 | 108.3° | 60.0° |
C6 | C1 | C2 | H2 | 132.4° | 179.9° |
C1 | C6 | C5 | C4 | 57.9° | 60.0° |
C1 | C6 | C5 | O16 | 123.8° | 120.0° |
C1 | C6 | C5 | H6 | 116.7° | 120.0° |
C1 | C6 | C5 | O15 | 178.8° | 180.0° |
C1 | C6 | C5 | H5 | 61.2° | 60.1° |
C1 | C6 | O16 | H6 | 117.0° | 120.0° |
C6 | C1 | O11 | P1 | 120.0° | 120.0° |
C1 | C6 | O16 | H16 | 180.0° | 180.0° |
O11 | C1 | C2 | C3 | 107.2° | 60.0° |
O11 | C1 | C2 | O12 | 123.9° | 180.0° |
O11 | C1 | C2 | H2 | 4.6° | 60.1° |
O11 | C1 | C6 | C5 | 88.2° | 60.0° |
O11 | C1 | C6 | O16 | 148.1° | 180.0° |
O11 | C1 | C6 | H6 | 28.7° | 60.0° |
C1 | O11 | P1 | O21 | 7.5° | 60.0° |
C1 | O11 | P1 | O31 | 112.7° | 180.0° |
C1 | O11 | P1 | O41 | 127.3° | 60.1° |
H1 | C1 | C2 | C3 | 134.0° | 179.9° |
H1 | C1 | C2 | O12 | 5.1° | 60.0° |
H1 | C1 | C2 | H2 | 114.2° | 59.9° |
H1 | C1 | C6 | C5 | 153.0° | 180.0° |
H1 | C1 | C6 | O16 | 29.4° | 60.0° |
H1 | C1 | C6 | H6 | 90.0° | 60.0° |
H1 | C1 | O11 | P1 | 5.5° | 0.0° |
C3 | C2 | O12 | H2 | 113.5° | 120.1° |
C2 | C3 | C4 | O13 | 125.5° | 120.0° |
C2 | C3 | C4 | H3 | 114.3° | 120.0° |
C2 | C3 | O13 | H3 | 115.2° | 120.0° |
C2 | C3 | C4 | C5 | 38.6° | 60.0° |
C2 | C3 | C4 | O14 | 161.0° | 180.0° |
C2 | C3 | C4 | H4 | 78.7° | 60.1° |
C3 | C2 | O12 | P2 | 113.3° | 120.0° |
C2 | C3 | O13 | P3 | 113.1° | 120.0° |
O12 | C2 | C3 | C4 | 108.7° | 60.0° |
O12 | C2 | C3 | O13 | 16.7° | 60.0° |
O12 | C2 | C3 | H3 | 136.9° | 180.0° |
C2 | O12 | P2 | O22 | 55.8° | 60.1° |
C2 | O12 | P2 | O32 | 175.5° | 180.0° |
C2 | O12 | P2 | O42 | 64.7° | 59.9° |
H2 | C2 | C3 | C4 | 132.1° | 180.0° |
H2 | C2 | C3 | O13 | 102.6° | 60.0° |
H2 | C2 | C3 | H3 | 17.6° | 60.0° |
H2 | C2 | O12 | P2 | 0.1° | 0.1° |
C4 | C3 | O13 | H3 | 115.5° | 120.0° |
C3 | C4 | C5 | O14 | 121.9° | 120.0° |
C3 | C4 | C5 | H4 | 117.9° | 120.0° |
C3 | C4 | O14 | H4 | 118.1° | 119.9° |
C3 | C4 | C5 | C6 | 57.3° | 60.0° |
C3 | C4 | C5 | O15 | 177.9° | 180.0° |
C3 | C4 | C5 | H5 | 62.1° | 60.0° |
C4 | C3 | O13 | P3 | 117.6° | 120.0° |
C3 | C4 | O14 | P4 | 131.1° | 120.0° |
O13 | C3 | C4 | C5 | 164.1° | 180.0° |
O13 | C3 | C4 | O14 | 73.5° | 60.0° |
O13 | C3 | C4 | H4 | 46.7° | 59.9° |
C3 | O13 | P3 | O23 | 115.7° | 60.0° |
C3 | O13 | P3 | O33 | 4.4° | 180.0° |
C3 | O13 | P3 | O43 | 124.6° | 60.0° |
H3 | C3 | C4 | C5 | 75.7° | 60.0° |
H3 | C3 | C4 | O14 | 46.7° | 60.0° |
H3 | C3 | C4 | H4 | 167.0° | 180.0° |
H3 | C3 | O13 | P3 | 2.1° | 0.0° |
C5 | C4 | O14 | H4 | 117.6° | 120.0° |
C4 | C5 | C6 | O15 | 120.9° | 120.0° |
C4 | C5 | C6 | H5 | 119.1° | 120.1° |
C4 | C5 | O15 | H5 | 119.2° | 120.1° |
C4 | C5 | C6 | O16 | 65.9° | 60.0° |
C4 | C5 | C6 | H6 | 174.6° | 180.0° |
C5 | C4 | O14 | P4 | 104.6° | 120.0° |
C4 | C5 | O15 | P5 | 117.9° | 120.0° |
O14 | C4 | C5 | C6 | 179.2° | 180.0° |
O14 | C4 | C5 | O15 | 60.2° | 60.0° |
O14 | C4 | C5 | H5 | 59.8° | 60.0° |
C4 | O14 | P4 | O24 | 1.2° | 60.0° |
C4 | O14 | P4 | O34 | 119.5° | 180.0° |
C4 | O14 | P4 | O44 | 121.9° | 60.0° |
H4 | C4 | C5 | C6 | 60.6° | 60.0° |
H4 | C4 | C5 | O15 | 60.0° | 60.0° |
H4 | C4 | C5 | H5 | 180.0° | 180.0° |
H4 | C4 | O14 | P4 | 13.0° | 0.0° |
C6 | C5 | O15 | H5 | 119.5° | 119.9° |
C5 | C6 | O16 | H6 | 117.3° | 120.1° |
C6 | C5 | O15 | P5 | 120.8° | 120.0° |
C5 | C6 | O16 | H16 | 54.3° | 60.1° |
O15 | C5 | C6 | O16 | 55.0° | 60.0° |
O15 | C5 | C6 | H6 | 64.5° | 60.0° |
C5 | O15 | P5 | O25 | 57.1° | 60.0° |
C5 | O15 | P5 | O35 | 63.8° | 180.0° |
C5 | O15 | P5 | O45 | 176.4° | 60.1° |
H5 | C5 | C6 | O16 | 175.0° | 180.0° |
H5 | C5 | C6 | H6 | 55.5° | 59.9° |
H5 | C5 | O15 | P5 | 1.3° | 0.1° |
H6 | C6 | O16 | H16 | 63.0° | 60.0° |
O11 | P1 | O21 | O31 | 115.5° | 120.0° |
O11 | P1 | O21 | O41 | 115.2° | 120.0° |
O11 | P1 | O31 | O41 | 115.5° | 120.0° |
O11 | P1 | O31 | H31 | 180.0° | 180.0° |
O11 | P1 | O41 | H41 | 180.0° | 60.0° |
O21 | P1 | O31 | O41 | 129.4° | 120.1° |
O21 | P1 | O31 | H31 | 64.9° | 60.0° |
O21 | P1 | O41 | H41 | 65.1° | 180.0° |
O31 | P1 | O41 | H41 | 64.4° | 60.0° |
O41 | P1 | O31 | H31 | 64.5° | 60.1° |
O12 | P2 | O22 | O32 | 114.3° | 120.0° |
O12 | P2 | O22 | O42 | 116.2° | 120.0° |
O12 | P2 | O32 | O42 | 115.3° | 120.1° |
O12 | P2 | O32 | H32 | 180.0° | 180.0° |
O12 | P2 | O42 | H42 | 180.0° | 60.0° |
O22 | P2 | O32 | O42 | 129.4° | 120.0° |
O22 | P2 | O32 | H32 | 64.6° | 60.0° |
O22 | P2 | O42 | H42 | 63.7° | 180.0° |
O32 | P2 | O42 | H42 | 65.7° | 60.0° |
O42 | P2 | O32 | H32 | 64.8° | 60.0° |
O13 | P3 | O23 | O33 | 116.0° | 120.0° |
O13 | P3 | O23 | O43 | 114.4° | 120.0° |
O13 | P3 | O33 | O43 | 114.8° | 120.0° |
O13 | P3 | O33 | H33 | 180.0° | 180.0° |
O13 | P3 | O43 | H43 | 180.0° | 60.0° |
O23 | P3 | O33 | O43 | 129.7° | 120.0° |
O23 | P3 | O33 | H33 | 64.5° | 60.0° |
O23 | P3 | O43 | H43 | 65.2° | 180.0° |
O33 | P3 | O43 | H43 | 64.3° | 60.0° |
O43 | P3 | O33 | H33 | 65.2° | 59.9° |
O14 | P4 | O24 | O34 | 115.8° | 120.0° |
O14 | P4 | O24 | O44 | 115.3° | 120.0° |
O14 | P4 | O34 | O44 | 114.1° | 120.1° |
O14 | P4 | O34 | H34 | 180.0° | 180.0° |
O14 | P4 | O44 | H44 | 180.0° | 60.0° |
O24 | P4 | O34 | O44 | 129.6° | 120.0° |
O24 | P4 | O34 | H34 | 63.8° | 60.0° |
O24 | P4 | O44 | H44 | 63.9° | 180.0° |
O34 | P4 | O44 | H44 | 65.7° | 60.1° |
O44 | P4 | O34 | H34 | 65.9° | 59.9° |
O15 | P5 | O25 | O35 | 115.7° | 120.0° |
O15 | P5 | O25 | O45 | 114.7° | 120.0° |
O15 | P5 | O35 | O45 | 114.2° | 119.9° |
O15 | P5 | O35 | H35 | 180.0° | 180.0° |
O15 | P5 | O45 | H45 | 180.0° | 60.0° |
O25 | P5 | O35 | O45 | 129.0° | 120.0° |
O25 | P5 | O35 | H35 | 63.2° | 60.0° |
O25 | P5 | O45 | H45 | 64.0° | 180.0° |
O35 | P5 | O45 | H45 | 65.6° | 60.0° |
O45 | P5 | O35 | H35 | 65.8° | 60.0° |