Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O44 | P4 | doub | 1.48Å | 1.49Å | |
P4 | O24 | sing | 1.61Å | 1.50Å | |
P4 | O34 | sing | 1.61Å | 1.51Å | |
P4 | O14 | sing | 1.61Å | 1.60Å | |
O14 | C4 | sing | 1.43Å | 1.42Å | |
C4 | C3 | sing | 1.53Å | 1.49Å | |
C4 | C5 | sing | 1.53Å | 1.49Å | |
C3 | O13 | sing | 1.43Å | 1.39Å | |
C3 | C2 | sing | 1.53Å | 1.50Å | |
O13 | P3 | sing | 1.61Å | 1.58Å | |
P3 | O43 | sing | 1.61Å | 1.53Å | |
P3 | O33 | doub | 1.48Å | 1.51Å | |
P3 | O23 | sing | 1.61Å | 1.53Å | |
C5 | O15 | sing | 1.43Å | 1.41Å | |
C5 | C6 | sing | 1.53Å | 1.50Å | |
O15 | P5 | sing | 1.61Å | 1.61Å | |
P5 | O45 | sing | 1.61Å | 1.51Å | |
P5 | O35 | doub | 1.48Å | 1.50Å | |
P5 | O25 | sing | 1.61Å | 1.51Å | |
C6 | O16 | sing | 1.43Å | 1.40Å | |
C6 | C1 | sing | 1.53Å | 1.50Å | |
O16 | P6 | sing | 1.61Å | 1.60Å | |
P6 | O46 | sing | 1.61Å | 1.52Å | |
P6 | O36 | sing | 1.61Å | 1.52Å | |
P6 | O26 | doub | 1.48Å | 1.51Å | |
C1 | O11 | sing | 1.43Å | 1.41Å | |
C1 | C2 | sing | 1.53Å | 1.50Å | |
O11 | P1 | sing | 1.61Å | 1.60Å | |
P1 | O41 | sing | 1.61Å | 1.52Å | |
P1 | O31 | doub | 1.48Å | 1.51Å | |
P1 | O21 | sing | 1.61Å | 1.52Å | |
C2 | O12 | sing | 1.43Å | 1.42Å | |
O12 | P2 | sing | 1.61Å | 1.61Å | |
P2 | O22 | doub | 1.48Å | 1.49Å | |
P2 | O32 | sing | 1.61Å | 1.50Å | |
P2 | O42 | sing | 1.61Å | 1.51Å | |
O24 | H24 | sing | 0.97Å | 0.95Å | |
O34 | H34 | sing | 0.97Å | 0.95Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
O43 | H43 | sing | 0.97Å | 0.95Å | |
O23 | H23 | sing | 0.97Å | 0.95Å | |
C6 | H6 | sing | 1.09Å | 1.10Å | |
O45 | H45 | sing | 0.97Å | 0.95Å | |
O25 | H25 | sing | 0.97Å | 0.95Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
O46 | H46 | sing | 0.97Å | 0.95Å | |
O36 | H36 | sing | 0.97Å | 0.95Å | |
O41 | H41 | sing | 0.97Å | 0.95Å | |
O21 | H21 | sing | 0.97Å | 0.95Å | |
O32 | H32 | sing | 0.97Å | 0.95Å | |
O42 | H42 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O44 | P4 | O24 | 112.5° | 109.5° |
O44 | P4 | O34 | 114.0° | 109.4° |
O44 | P4 | O14 | 100.3° | 109.5° |
O24 | P4 | O34 | 118.0° | 109.5° |
O24 | P4 | O14 | 105.2° | 109.5° |
P4 | O24 | H24 | 109.5° | 114.0° |
O34 | P4 | O14 | 104.3° | 109.5° |
P4 | O34 | H34 | 109.5° | 114.1° |
P4 | O14 | C4 | 122.9° | 123.0° |
O14 | C4 | C3 | 103.6° | 109.5° |
O14 | C4 | C5 | 107.2° | 109.5° |
O14 | C4 | H4 | 114.2° | 109.4° |
C3 | C4 | C5 | 108.0° | 109.5° |
C4 | C3 | O13 | 102.9° | 109.5° |
C4 | C3 | C2 | 115.1° | 109.5° |
C3 | C4 | H4 | 113.4° | 109.5° |
C4 | C3 | H3 | 110.3° | 109.5° |
C4 | C5 | O15 | 103.3° | 109.5° |
C4 | C5 | C6 | 110.1° | 109.4° |
C5 | C4 | H4 | 110.1° | 109.4° |
C4 | C5 | H5 | 112.8° | 109.4° |
O13 | C3 | C2 | 109.6° | 109.4° |
C3 | O13 | P3 | 114.7° | 123.0° |
O13 | C3 | H3 | 115.8° | 109.4° |
C3 | C2 | C1 | 106.2° | 109.5° |
C3 | C2 | O12 | 111.9° | 109.4° |
C2 | C3 | H3 | 103.6° | 109.4° |
C3 | C2 | H2 | 110.4° | 109.5° |
O13 | P3 | O43 | 100.3° | 109.5° |
O13 | P3 | O33 | 107.7° | 109.5° |
O13 | P3 | O23 | 97.8° | 109.5° |
O43 | P3 | O33 | 113.4° | 109.5° |
O43 | P3 | O23 | 120.9° | 109.5° |
P3 | O43 | H43 | 109.5° | 114.0° |
O33 | P3 | O23 | 113.4° | 109.4° |
P3 | O23 | H23 | 109.5° | 113.9° |
O15 | C5 | C6 | 108.7° | 109.5° |
C5 | O15 | P5 | 122.6° | 123.0° |
O15 | C5 | H5 | 114.1° | 109.5° |
C5 | C6 | O16 | 106.2° | 109.4° |
C5 | C6 | C1 | 112.0° | 109.5° |
C6 | C5 | H5 | 107.7° | 109.5° |
C5 | C6 | H6 | 109.2° | 109.5° |
O15 | P5 | O45 | 100.7° | 109.5° |
O15 | P5 | O35 | 105.8° | 109.4° |
O15 | P5 | O25 | 105.0° | 109.5° |
O45 | P5 | O35 | 114.5° | 109.5° |
O45 | P5 | O25 | 115.5° | 109.5° |
P5 | O45 | H45 | 109.5° | 114.0° |
O35 | P5 | O25 | 113.4° | 109.5° |
P5 | O25 | H25 | 109.5° | 114.0° |
O16 | C6 | C1 | 107.0° | 109.4° |
C6 | O16 | P6 | 116.7° | 122.9° |
O16 | C6 | H6 | 114.0° | 109.5° |
C6 | C1 | O11 | 108.5° | 109.5° |
C6 | C1 | C2 | 109.0° | 109.5° |
C1 | C6 | H6 | 108.4° | 109.5° |
C6 | C1 | H1 | 109.4° | 109.5° |
O16 | P6 | O46 | 102.0° | 109.5° |
O16 | P6 | O36 | 103.8° | 109.5° |
O16 | P6 | O26 | 102.5° | 109.5° |
O46 | P6 | O36 | 118.7° | 109.5° |
O46 | P6 | O26 | 115.7° | 109.5° |
P6 | O46 | H46 | 109.5° | 114.0° |
O36 | P6 | O26 | 111.4° | 109.4° |
P6 | O36 | H36 | 109.5° | 114.0° |
O11 | C1 | C2 | 106.2° | 109.5° |
C1 | O11 | P1 | 120.8° | 123.0° |
O11 | C1 | H1 | 112.0° | 109.5° |
C1 | C2 | O12 | 110.4° | 109.5° |
C1 | C2 | H2 | 111.8° | 109.5° |
C2 | C1 | H1 | 111.6° | 109.5° |
O11 | P1 | O41 | 104.1° | 109.5° |
O11 | P1 | O31 | 104.5° | 109.5° |
O11 | P1 | O21 | 100.5° | 109.4° |
O41 | P1 | O31 | 116.1° | 109.5° |
O41 | P1 | O21 | 115.7° | 109.5° |
P1 | O41 | H41 | 109.5° | 114.0° |
O31 | P1 | O21 | 113.4° | 109.5° |
P1 | O21 | H21 | 109.5° | 114.0° |
C2 | O12 | P2 | 117.0° | 123.0° |
O12 | C2 | H2 | 106.2° | 109.5° |
O12 | P2 | O22 | 107.9° | 109.5° |
O12 | P2 | O32 | 103.6° | 109.5° |
O12 | P2 | O42 | 103.1° | 109.5° |
O22 | P2 | O32 | 113.0° | 109.4° |
O22 | P2 | O42 | 112.6° | 109.5° |
O32 | P2 | O42 | 115.5° | 109.5° |
P2 | O32 | H32 | 109.5° | 114.0° |
P2 | O42 | H42 | 109.5° | 114.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O44 | P4 | O24 | O34 | 136.1° | 120.0° |
O44 | P4 | O24 | O14 | 108.2° | 120.0° |
O44 | P4 | O34 | O14 | 108.4° | 120.0° |
O44 | P4 | O14 | C4 | 95.7° | 55.0° |
O44 | P4 | O24 | H24 | 172.9° | 179.9° |
O44 | P4 | O34 | H34 | 169.4° | 60.0° |
O24 | P4 | O34 | O14 | 116.2° | 120.0° |
O24 | P4 | O14 | C4 | 21.3° | 65.0° |
O24 | P4 | O34 | H34 | 34.0° | 60.0° |
O34 | P4 | O14 | C4 | 146.1° | 175.0° |
O34 | P4 | O24 | H24 | 51.0° | 60.0° |
P4 | O14 | C4 | C3 | 128.2° | 120.0° |
P4 | O14 | C4 | C5 | 117.7° | 120.0° |
O14 | P4 | O24 | H24 | 64.7° | 60.1° |
O14 | P4 | O34 | H34 | 82.2° | 180.0° |
P4 | O14 | C4 | H4 | 4.5° | 0.0° |
O14 | C4 | C3 | C5 | 113.4° | 120.0° |
O14 | C4 | C3 | H4 | 124.2° | 120.0° |
O14 | C4 | C5 | H4 | 124.7° | 119.9° |
O14 | C4 | C3 | O13 | 69.0° | 60.0° |
O14 | C4 | C3 | C2 | 171.8° | 180.0° |
O14 | C4 | C5 | O15 | 78.8° | 60.0° |
O14 | C4 | C5 | C6 | 165.3° | 180.0° |
O14 | C4 | C3 | H3 | 55.0° | 60.0° |
O14 | C4 | C5 | H5 | 44.9° | 60.1° |
C3 | C4 | C5 | H4 | 124.3° | 120.0° |
C4 | C3 | O13 | C2 | 122.9° | 120.0° |
C4 | C3 | O13 | H3 | 120.3° | 120.0° |
C4 | C3 | C2 | H3 | 120.5° | 120.0° |
C4 | C3 | O13 | P3 | 160.8° | 120.0° |
C3 | C4 | C5 | O15 | 170.2° | 180.0° |
C3 | C4 | C5 | C6 | 54.3° | 60.0° |
C4 | C3 | C2 | C1 | 60.3° | 60.0° |
C4 | C3 | C2 | O12 | 60.2° | 60.0° |
C3 | C4 | C5 | H5 | 66.1° | 60.0° |
C4 | C3 | C2 | H2 | 178.3° | 180.0° |
C5 | C4 | C3 | O13 | 177.5° | 180.0° |
C5 | C4 | C3 | C2 | 58.4° | 60.0° |
C4 | C5 | O15 | C6 | 116.9° | 120.0° |
C4 | C5 | O15 | H5 | 122.8° | 120.0° |
C4 | C5 | C6 | H5 | 123.4° | 119.9° |
C4 | C5 | O15 | P5 | 123.9° | 120.0° |
C4 | C5 | C6 | O16 | 175.1° | 179.9° |
C4 | C5 | C6 | C1 | 58.6° | 60.0° |
C5 | C4 | C3 | H3 | 58.4° | 60.0° |
C4 | C5 | C6 | H6 | 61.5° | 60.0° |
O13 | C3 | C2 | H3 | 124.1° | 119.9° |
C3 | O13 | P3 | O43 | 47.6° | 175.0° |
C3 | O13 | P3 | O33 | 71.2° | 55.0° |
C3 | O13 | P3 | O23 | 171.1° | 64.9° |
O13 | C3 | C2 | C1 | 175.7° | 180.0° |
O13 | C3 | C2 | O12 | 55.1° | 60.0° |
O13 | C3 | C4 | H4 | 55.2° | 60.0° |
O13 | C3 | C2 | H2 | 62.9° | 60.0° |
C2 | C3 | O13 | P3 | 76.3° | 120.0° |
C3 | C2 | C1 | C6 | 58.4° | 60.0° |
C3 | C2 | C1 | O11 | 175.1° | 180.0° |
C3 | C2 | C1 | O12 | 121.5° | 120.0° |
C3 | C2 | C1 | H2 | 120.5° | 120.0° |
C3 | C2 | O12 | H2 | 120.5° | 120.0° |
C3 | C2 | O12 | P2 | 110.1° | 120.0° |
C2 | C3 | C4 | H4 | 64.0° | 60.0° |
C3 | C2 | C1 | H1 | 62.5° | 60.0° |
O13 | P3 | O43 | O33 | 114.6° | 120.0° |
O13 | P3 | O43 | O23 | 105.6° | 120.0° |
O13 | P3 | O33 | O23 | 107.1° | 120.0° |
P3 | O13 | C3 | H3 | 40.4° | 0.1° |
O13 | P3 | O43 | H43 | 46.9° | 180.0° |
O13 | P3 | O23 | H23 | 172.2° | 60.0° |
O43 | P3 | O33 | O23 | 142.9° | 120.0° |
O43 | P3 | O23 | H23 | 65.3° | 60.0° |
O33 | P3 | O43 | H43 | 67.7° | 59.9° |
O33 | P3 | O23 | H23 | 74.5° | 180.0° |
O23 | P3 | O43 | H43 | 152.5° | 60.0° |
O15 | C5 | C6 | H5 | 124.2° | 120.0° |
C5 | O15 | P5 | O45 | 161.7° | 175.0° |
C5 | O15 | P5 | O35 | 78.9° | 55.0° |
C5 | O15 | P5 | O25 | 41.3° | 65.0° |
O15 | C5 | C6 | O16 | 72.4° | 60.1° |
O15 | C5 | C6 | C1 | 171.0° | 180.0° |
O15 | C5 | C4 | H4 | 45.9° | 60.0° |
O15 | C5 | C6 | H6 | 50.9° | 60.0° |
C6 | C5 | O15 | P5 | 119.2° | 120.0° |
C5 | C6 | O16 | C1 | 119.9° | 120.0° |
C5 | C6 | O16 | H6 | 120.3° | 120.0° |
C5 | C6 | C1 | H6 | 120.5° | 120.0° |
C5 | C6 | O16 | P6 | 101.9° | 120.0° |
C5 | C6 | C1 | O11 | 176.2° | 180.0° |
C5 | C6 | C1 | C2 | 61.0° | 60.0° |
C6 | C5 | C4 | H4 | 70.0° | 60.0° |
C5 | C6 | C1 | H1 | 61.3° | 60.0° |
O15 | P5 | O45 | O35 | 113.0° | 120.0° |
O15 | P5 | O45 | O25 | 112.5° | 120.0° |
O15 | P5 | O35 | O25 | 114.6° | 120.0° |
P5 | O15 | C5 | H5 | 1.1° | 0.0° |
O15 | P5 | O45 | H45 | 37.9° | 180.0° |
O15 | P5 | O25 | H25 | 142.5° | 60.0° |
O45 | P5 | O35 | O25 | 135.5° | 120.0° |
O45 | P5 | O25 | H25 | 32.5° | 60.0° |
O35 | P5 | O45 | H45 | 75.0° | 60.0° |
O35 | P5 | O25 | H25 | 102.5° | 179.9° |
O25 | P5 | O45 | H45 | 150.4° | 60.0° |
O16 | C6 | C1 | H6 | 123.4° | 120.0° |
C6 | O16 | P6 | O46 | 128.5° | 65.0° |
C6 | O16 | P6 | O36 | 107.6° | 175.0° |
C6 | O16 | P6 | O26 | 8.5° | 55.1° |
O16 | C6 | C1 | O11 | 67.7° | 60.1° |
O16 | C6 | C1 | C2 | 177.1° | 180.0° |
O16 | C6 | C5 | H5 | 51.8° | 60.0° |
O16 | C6 | C1 | H1 | 54.8° | 60.0° |
C1 | C6 | O16 | P6 | 138.2° | 120.1° |
C6 | C1 | O11 | C2 | 117.1° | 120.0° |
C6 | C1 | O11 | H1 | 120.9° | 120.0° |
C6 | C1 | C2 | H1 | 120.9° | 120.0° |
C6 | C1 | O11 | P1 | 104.2° | 120.0° |
C6 | C1 | C2 | O12 | 63.1° | 60.0° |
C1 | C6 | C5 | H5 | 64.8° | 59.9° |
C6 | C1 | C2 | H2 | 178.9° | 180.0° |
O16 | P6 | O46 | O36 | 113.2° | 120.0° |
O16 | P6 | O46 | O26 | 110.3° | 120.0° |
O16 | P6 | O36 | O26 | 109.6° | 120.0° |
P6 | O16 | C6 | H6 | 18.3° | 0.1° |
O16 | P6 | O46 | H46 | 43.2° | 59.9° |
O16 | P6 | O36 | H36 | 125.2° | 179.9° |
O46 | P6 | O36 | O26 | 138.2° | 120.0° |
O46 | P6 | O36 | H36 | 13.0° | 60.0° |
O36 | P6 | O46 | H46 | 156.4° | 60.1° |
O26 | P6 | O46 | H46 | 67.2° | 180.0° |
O26 | P6 | O36 | H36 | 125.1° | 60.0° |
O11 | C1 | C2 | H1 | 122.4° | 120.0° |
C1 | O11 | P1 | O41 | 94.5° | 65.0° |
C1 | O11 | P1 | O31 | 27.7° | 55.0° |
C1 | O11 | P1 | O21 | 145.4° | 175.0° |
O11 | C1 | C2 | O12 | 53.7° | 60.0° |
O11 | C1 | C2 | H2 | 64.4° | 60.0° |
O11 | C1 | C6 | H6 | 55.7° | 60.0° |
C2 | C1 | O11 | P1 | 138.8° | 120.0° |
C1 | C2 | O12 | H2 | 121.4° | 120.0° |
C1 | C2 | O12 | P2 | 131.8° | 120.0° |
C1 | C2 | C3 | H3 | 60.2° | 60.0° |
C2 | C1 | C6 | H6 | 59.6° | 60.0° |
O11 | P1 | O41 | O31 | 114.2° | 120.0° |
O11 | P1 | O41 | O21 | 109.2° | 120.0° |
O11 | P1 | O31 | O21 | 108.5° | 120.0° |
P1 | O11 | C1 | H1 | 16.7° | 0.0° |
O11 | P1 | O41 | H41 | 152.4° | 59.9° |
O11 | P1 | O21 | H21 | 109.5° | 180.0° |
O41 | P1 | O31 | O21 | 137.6° | 120.0° |
O41 | P1 | O21 | H21 | 139.1° | 60.0° |
O31 | P1 | O41 | H41 | 38.2° | 180.0° |
O31 | P1 | O21 | H21 | 1.4° | 60.0° |
O21 | P1 | O41 | H41 | 98.4° | 60.0° |
C2 | O12 | P2 | O22 | 140.3° | 55.0° |
C2 | O12 | P2 | O32 | 20.3° | 175.0° |
C2 | O12 | P2 | O42 | 100.5° | 65.0° |
O12 | C2 | C3 | H3 | 179.3° | 180.0° |
O12 | C2 | C1 | H1 | 176.0° | 180.0° |
O12 | P2 | O22 | O32 | 113.9° | 120.0° |
O12 | P2 | O22 | O42 | 113.1° | 120.0° |
O12 | P2 | O32 | O42 | 112.0° | 120.0° |
P2 | O12 | C2 | H2 | 10.4° | 0.0° |
O12 | P2 | O32 | H32 | 21.3° | 180.0° |
O12 | P2 | O42 | H42 | 167.0° | 60.0° |
O22 | P2 | O32 | O42 | 131.6° | 120.0° |
O22 | P2 | O32 | H32 | 95.2° | 60.0° |
O22 | P2 | O42 | H42 | 51.0° | 179.9° |
O32 | P2 | O42 | H42 | 80.8° | 60.0° |
O42 | P2 | O32 | H32 | 133.2° | 60.0° |
H4 | C4 | C3 | H3 | 179.2° | 180.0° |
H4 | C4 | C5 | H5 | 169.6° | 180.0° |
H3 | C3 | C2 | H2 | 61.2° | 60.0° |
H5 | C5 | C6 | H6 | 175.1° | 180.0° |
H2 | C2 | C1 | H1 | 58.0° | 60.0° |
H6 | C6 | C1 | H1 | 178.2° | 180.0° |