KDJ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O32 | PA2 | doub | 1.48Å | 1.46Å | |
O42 | PA2 | sing | 1.61Å | 1.43Å | |
O41 | PA1 | doub | 1.48Å | 1.47Å | |
O31 | PA1 | sing | 1.61Å | 1.50Å | |
PA2 | O22 | sing | 1.61Å | 1.48Å | |
PA2 | O12 | sing | 1.61Å | 1.65Å | |
PA1 | O11 | sing | 1.61Å | 1.67Å | |
PA1 | O21 | sing | 1.61Å | 1.51Å | |
O11 | C1 | sing | 1.43Å | 1.46Å | |
O12 | C2 | sing | 1.43Å | 1.42Å | |
O46 | PA6 | doub | 1.48Å | 1.48Å | |
C2 | C1 | sing | 1.53Å | 1.50Å | |
C2 | C3 | sing | 1.53Å | 1.53Å | |
C1 | C6 | sing | 1.53Å | 1.54Å | |
O33 | PA3 | doub | 1.48Å | 1.45Å | |
O43 | PA3 | sing | 1.61Å | 1.51Å | |
O13 | PA3 | sing | 1.61Å | 1.63Å | |
O13 | C3 | sing | 1.43Å | 1.43Å | |
C6 | O16 | sing | 1.43Å | 1.42Å | |
C6 | C5 | sing | 1.53Å | 1.55Å | |
PA6 | O36 | sing | 1.61Å | 1.50Å | |
PA6 | O16 | sing | 1.61Å | 1.64Å | |
PA6 | O26 | sing | 1.61Å | 1.48Å | |
PA3 | O23 | sing | 1.61Å | 1.50Å | |
C3 | C4 | sing | 1.53Å | 1.52Å | |
C4 | C5 | sing | 1.53Å | 1.55Å | |
C4 | O14 | sing | 1.43Å | 1.45Å | |
O24 | PA4 | doub | 1.48Å | 1.50Å | |
C5 | N15 | sing | 1.46Å | 1.46Å | |
N15 | C25 | sing | 1.35Å | 1.33Å | |
O14 | PA4 | sing | 1.61Å | 1.70Å | |
PA4 | O34 | sing | 1.61Å | 1.47Å | |
PA4 | O44 | sing | 1.61Å | 1.45Å | |
O85 | PB5 | doub | 1.48Å | 1.49Å | |
C25 | O35 | doub | 1.21Å | 1.26Å | |
C25 | C45 | sing | 1.51Å | 1.56Å | |
F55 | C45 | sing | 1.40Å | 1.33Å | |
C45 | PB5 | sing | 1.82Å | 1.93Å | |
C45 | F65 | sing | 1.40Å | 1.37Å | |
PB5 | O95 | sing | 1.61Å | 1.49Å | |
PB5 | O75 | sing | 1.61Å | 1.48Å | |
N15 | H1 | sing | 0.97Å | 1.00Å | |
C3 | H2 | sing | 1.09Å | 1.10Å | |
C4 | H3 | sing | 1.09Å | 1.10Å | |
C5 | H4 | sing | 1.09Å | 1.10Å | |
C6 | H5 | sing | 1.09Å | 1.10Å | |
C1 | H6 | sing | 1.09Å | 1.10Å | |
C2 | H7 | sing | 1.09Å | 1.10Å | |
O75 | H8 | sing | 0.97Å | 0.95Å | |
O95 | H9 | sing | 0.97Å | 0.95Å | |
O34 | H10 | sing | 0.97Å | 0.95Å | |
O44 | H11 | sing | 0.97Å | 0.95Å | |
O43 | H12 | sing | 0.97Å | 0.95Å | |
O23 | H13 | sing | 0.97Å | 0.95Å | |
O42 | H14 | sing | 0.97Å | 0.95Å | |
O22 | H15 | sing | 0.97Å | 0.95Å | |
O31 | H16 | sing | 0.97Å | 0.95Å | |
O21 | H17 | sing | 0.97Å | 0.95Å | |
O36 | H18 | sing | 0.97Å | 0.95Å | |
O26 | H19 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O32 | PA2 | O42 | 115.8° | 109.5° |
O32 | PA2 | O22 | 110.0° | 109.5° |
O32 | PA2 | O12 | 107.3° | 109.5° |
O42 | PA2 | O22 | 115.9° | 109.4° |
O42 | PA2 | O12 | 103.0° | 109.5° |
PA2 | O42 | H14 | 109.5° | 114.0° |
O41 | PA1 | O31 | 116.2° | 109.5° |
O41 | PA1 | O11 | 96.6° | 109.5° |
O41 | PA1 | O21 | 114.2° | 109.5° |
O31 | PA1 | O11 | 109.1° | 109.4° |
O31 | PA1 | O21 | 112.5° | 109.5° |
PA1 | O31 | H16 | 109.5° | 114.0° |
O22 | PA2 | O12 | 103.4° | 109.5° |
PA2 | O22 | H15 | 109.5° | 114.0° |
PA2 | O12 | C2 | 118.4° | 123.0° |
O11 | PA1 | O21 | 106.5° | 109.5° |
PA1 | O11 | C1 | 119.2° | 123.0° |
PA1 | O21 | H17 | 109.5° | 114.0° |
O11 | C1 | C2 | 109.7° | 109.4° |
O11 | C1 | C6 | 113.8° | 109.5° |
O11 | C1 | H6 | 107.9° | 109.5° |
O12 | C2 | C1 | 109.6° | 109.5° |
O12 | C2 | C3 | 111.3° | 109.5° |
O12 | C2 | H7 | 110.3° | 109.5° |
O46 | PA6 | O36 | 119.9° | 109.5° |
O46 | PA6 | O16 | 98.8° | 109.5° |
O46 | PA6 | O26 | 114.6° | 109.5° |
C1 | C2 | C3 | 107.5° | 109.5° |
C2 | C1 | C6 | 110.9° | 109.4° |
C2 | C1 | H6 | 107.3° | 109.5° |
C1 | C2 | H7 | 109.3° | 109.5° |
C2 | C3 | O13 | 107.8° | 109.5° |
C2 | C3 | C4 | 109.9° | 109.4° |
C2 | C3 | H2 | 108.4° | 109.5° |
C3 | C2 | H7 | 108.8° | 109.4° |
C1 | C6 | O16 | 105.2° | 109.5° |
C1 | C6 | C5 | 109.7° | 109.5° |
C1 | C6 | H5 | 110.4° | 109.5° |
C6 | C1 | H6 | 106.9° | 109.5° |
O33 | PA3 | O43 | 117.7° | 109.4° |
O33 | PA3 | O13 | 104.0° | 109.5° |
O33 | PA3 | O23 | 114.9° | 109.5° |
O43 | PA3 | O13 | 102.2° | 109.5° |
O43 | PA3 | O23 | 112.7° | 109.5° |
PA3 | O43 | H12 | 109.5° | 114.0° |
PA3 | O13 | C3 | 122.1° | 123.0° |
O13 | PA3 | O23 | 102.6° | 109.5° |
O13 | C3 | C4 | 112.5° | 109.5° |
O13 | C3 | H2 | 109.7° | 109.4° |
O16 | C6 | C5 | 109.0° | 109.4° |
C6 | O16 | PA6 | 123.0° | 123.0° |
O16 | C6 | H5 | 112.1° | 109.5° |
C6 | C5 | C4 | 111.3° | 109.4° |
C6 | C5 | N15 | 109.9° | 109.5° |
C6 | C5 | H4 | 108.3° | 109.5° |
C5 | C6 | H5 | 110.2° | 109.5° |
O36 | PA6 | O16 | 108.2° | 109.5° |
O36 | PA6 | O26 | 113.4° | 109.4° |
PA6 | O36 | H18 | 109.5° | 114.0° |
O16 | PA6 | O26 | 97.8° | 109.5° |
PA6 | O26 | H19 | 109.5° | 114.0° |
PA3 | O23 | H13 | 109.5° | 114.0° |
C3 | C4 | C5 | 108.2° | 109.5° |
C3 | C4 | O14 | 109.4° | 109.4° |
C4 | C3 | H2 | 108.5° | 109.5° |
C3 | C4 | H3 | 108.8° | 109.5° |
C5 | C4 | O14 | 112.1° | 109.5° |
C4 | C5 | N15 | 109.3° | 109.5° |
C5 | C4 | H3 | 108.5° | 109.6° |
C4 | C5 | H4 | 108.3° | 109.5° |
C4 | O14 | PA4 | 119.5° | 123.0° |
O14 | C4 | H3 | 109.8° | 109.4° |
O24 | PA4 | O14 | 110.9° | 109.5° |
O24 | PA4 | O34 | 112.2° | 109.5° |
O24 | PA4 | O44 | 111.7° | 109.5° |
C5 | N15 | C25 | 116.8° | 120.0° |
C5 | N15 | H1 | 121.6° | 120.0° |
N15 | C5 | H4 | 109.5° | 109.5° |
N15 | C25 | O35 | 126.9° | 120.0° |
N15 | C25 | C45 | 111.4° | 120.0° |
C25 | N15 | H1 | 121.6° | 120.0° |
O14 | PA4 | O34 | 101.7° | 109.4° |
O14 | PA4 | O44 | 99.4° | 109.5° |
O34 | PA4 | O44 | 119.4° | 109.4° |
PA4 | O34 | H10 | 109.5° | 114.1° |
PA4 | O44 | H11 | 109.5° | 114.1° |
O85 | PB5 | C45 | 98.6° | 109.5° |
O85 | PB5 | O95 | 119.2° | 109.5° |
O85 | PB5 | O75 | 118.1° | 109.5° |
O35 | C25 | C45 | 120.9° | 119.9° |
C25 | C45 | F55 | 111.2° | 109.4° |
C25 | C45 | PB5 | 109.4° | 109.5° |
C25 | C45 | F65 | 108.6° | 109.5° |
F55 | C45 | PB5 | 108.6° | 109.5° |
F55 | C45 | F65 | 107.7° | 109.5° |
PB5 | C45 | F65 | 111.3° | 109.5° |
C45 | PB5 | O95 | 94.1° | 109.5° |
C45 | PB5 | O75 | 99.2° | 109.5° |
O95 | PB5 | O75 | 117.9° | 109.5° |
PB5 | O95 | H9 | 109.5° | 114.0° |
PB5 | O75 | H8 | 109.5° | 114.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O32 | PA2 | O42 | O22 | 131.0° | 120.0° |
O32 | PA2 | O42 | O12 | 116.8° | 120.0° |
O32 | PA2 | O22 | O12 | 114.4° | 120.1° |
O32 | PA2 | O12 | C2 | 25.5° | 55.0° |
O32 | PA2 | O42 | H14 | 0.0° | 60.0° |
O32 | PA2 | O22 | H15 | 0.0° | 180.0° |
O42 | PA2 | O22 | O12 | 111.9° | 120.0° |
O42 | PA2 | O12 | C2 | 148.2° | 175.0° |
O42 | PA2 | O22 | H15 | 133.7° | 60.0° |
O41 | PA1 | O31 | O11 | 107.9° | 120.0° |
O41 | PA1 | O31 | O21 | 134.2° | 120.0° |
O41 | PA1 | O11 | O21 | 117.7° | 120.0° |
O41 | PA1 | O11 | C1 | 160.6° | 55.0° |
O41 | PA1 | O31 | H16 | 0.0° | 60.0° |
O41 | PA1 | O21 | H17 | 0.0° | 180.0° |
O31 | PA1 | O11 | O21 | 121.6° | 120.0° |
O31 | PA1 | O11 | C1 | 78.7° | 175.0° |
O31 | PA1 | O21 | H17 | 135.2° | 60.0° |
O22 | PA2 | O12 | C2 | 90.8° | 65.0° |
O22 | PA2 | O42 | H14 | 131.1° | 60.0° |
PA2 | O12 | C2 | C1 | 117.9° | 120.0° |
PA2 | O12 | C2 | C3 | 123.3° | 120.0° |
PA2 | O12 | C2 | H7 | 2.4° | 0.0° |
O12 | PA2 | O42 | H14 | 116.8° | 180.0° |
O12 | PA2 | O22 | H15 | 114.4° | 60.0° |
PA1 | O11 | C1 | C2 | 82.9° | 120.0° |
PA1 | O11 | C1 | C6 | 152.2° | 120.0° |
PA1 | O11 | C1 | H6 | 33.7° | 0.0° |
O11 | PA1 | O31 | H16 | 107.9° | 180.0° |
O11 | PA1 | O21 | H17 | 105.4° | 59.9° |
O21 | PA1 | O11 | C1 | 43.0° | 65.0° |
O21 | PA1 | O31 | H16 | 134.2° | 60.0° |
O11 | C1 | C2 | O12 | 68.1° | 60.0° |
O11 | C1 | C2 | C6 | 126.5° | 120.0° |
O11 | C1 | C2 | H6 | 117.0° | 120.0° |
O11 | C1 | C2 | C3 | 170.9° | 180.0° |
O11 | C1 | C6 | H6 | 119.0° | 120.0° |
O11 | C1 | C6 | O16 | 60.9° | 60.0° |
O11 | C1 | C6 | C5 | 178.1° | 180.0° |
O11 | C1 | C6 | H5 | 60.3° | 60.0° |
O11 | C1 | C2 | H7 | 52.9° | 60.0° |
O12 | C2 | C1 | C3 | 121.1° | 120.0° |
O12 | C2 | C1 | H7 | 121.0° | 120.0° |
O12 | C2 | C3 | H7 | 121.8° | 120.0° |
O12 | C2 | C1 | C6 | 58.5° | 60.0° |
O12 | C2 | C3 | O13 | 68.0° | 60.0° |
O12 | C2 | C3 | C4 | 54.9° | 60.0° |
O12 | C2 | C3 | H2 | 173.3° | 180.0° |
O12 | C2 | C1 | H6 | 174.9° | 180.0° |
O46 | PA6 | O16 | C6 | 91.8° | 55.0° |
O46 | PA6 | O36 | O16 | 112.0° | 120.0° |
O46 | PA6 | O36 | O26 | 140.7° | 120.0° |
O46 | PA6 | O16 | O26 | 116.6° | 120.0° |
O46 | PA6 | O36 | H18 | 158.9° | 60.0° |
O46 | PA6 | O26 | H19 | 0.0° | 180.0° |
C1 | C2 | C3 | H7 | 118.2° | 120.0° |
C2 | C1 | C6 | H6 | 116.7° | 120.0° |
C1 | C2 | C3 | O13 | 172.0° | 180.0° |
C2 | C1 | C6 | O16 | 174.9° | 180.0° |
C2 | C1 | C6 | C5 | 57.7° | 60.1° |
C1 | C2 | C3 | C4 | 65.1° | 60.0° |
C1 | C2 | C3 | H2 | 53.3° | 60.0° |
C2 | C1 | C6 | H5 | 63.9° | 60.0° |
C3 | C2 | C1 | C6 | 62.6° | 60.1° |
C2 | C3 | O13 | PA3 | 114.9° | 120.0° |
C2 | C3 | O13 | C4 | 121.4° | 120.0° |
C2 | C3 | O13 | H2 | 117.8° | 120.0° |
C2 | C3 | C4 | H2 | 118.4° | 120.0° |
C2 | C3 | C4 | C5 | 61.5° | 60.0° |
C2 | C3 | C4 | O14 | 176.1° | 180.0° |
C2 | C3 | C4 | H3 | 56.1° | 60.0° |
C3 | C2 | C1 | H6 | 53.9° | 60.0° |
C1 | C6 | O16 | C5 | 117.7° | 120.0° |
C1 | C6 | O16 | H5 | 120.0° | 120.0° |
C1 | C6 | C5 | H5 | 121.7° | 120.1° |
C1 | C6 | O16 | PA6 | 123.3° | 120.0° |
C1 | C6 | C5 | C4 | 53.9° | 60.1° |
C1 | C6 | C5 | N15 | 175.2° | 180.0° |
C1 | C6 | C5 | H4 | 65.1° | 59.9° |
C6 | C1 | C2 | H7 | 179.5° | 180.0° |
O33 | PA3 | O43 | O13 | 113.2° | 120.0° |
O33 | PA3 | O43 | O23 | 137.5° | 120.0° |
O33 | PA3 | O13 | O23 | 120.1° | 120.0° |
O33 | PA3 | O13 | C3 | 59.1° | 54.9° |
O33 | PA3 | O43 | H12 | 0.0° | 180.0° |
O33 | PA3 | O23 | H13 | 0.0° | 60.0° |
O43 | PA3 | O13 | O23 | 117.0° | 120.0° |
O43 | PA3 | O13 | C3 | 177.9° | 65.0° |
O43 | PA3 | O23 | H13 | 138.7° | 60.0° |
PA3 | O13 | C3 | C4 | 123.7° | 120.0° |
PA3 | O13 | C3 | H2 | 2.9° | 0.0° |
O13 | PA3 | O43 | H12 | 113.2° | 60.0° |
O13 | PA3 | O23 | H13 | 112.2° | 180.0° |
C3 | O13 | PA3 | O23 | 60.9° | 175.0° |
O13 | C3 | C4 | H2 | 121.5° | 120.0° |
O13 | C3 | C4 | C5 | 178.4° | 180.0° |
O13 | C3 | C4 | O14 | 56.0° | 60.0° |
O13 | C3 | C4 | H3 | 64.0° | 60.0° |
O13 | C3 | C2 | H7 | 53.7° | 60.0° |
O16 | C6 | C5 | H5 | 123.5° | 120.0° |
C6 | O16 | PA6 | O36 | 33.8° | 175.0° |
C6 | O16 | PA6 | O26 | 151.7° | 65.0° |
O16 | C6 | C5 | C4 | 168.7° | 180.0° |
O16 | C6 | C5 | N15 | 70.0° | 60.0° |
O16 | C6 | C5 | H4 | 49.7° | 60.0° |
O16 | C6 | C1 | H6 | 58.2° | 60.0° |
C5 | C6 | O16 | PA6 | 119.0° | 120.0° |
C6 | C5 | C4 | C3 | 56.0° | 60.0° |
C6 | C5 | C4 | N15 | 121.7° | 120.0° |
C6 | C5 | C4 | H4 | 119.0° | 120.0° |
C6 | C5 | C4 | O14 | 176.7° | 180.0° |
C6 | C5 | N15 | H4 | 119.0° | 120.0° |
C6 | C5 | N15 | C25 | 113.4° | 85.1° |
C6 | C5 | N15 | H1 | 66.6° | 94.7° |
C6 | C5 | C4 | H3 | 61.9° | 60.0° |
C5 | C6 | C1 | H6 | 59.0° | 59.9° |
O36 | PA6 | O16 | O26 | 117.9° | 120.0° |
O36 | PA6 | O26 | H19 | 142.8° | 60.0° |
PA6 | O16 | C6 | H5 | 3.3° | 0.0° |
O16 | PA6 | O36 | H18 | 89.1° | 180.0° |
O16 | PA6 | O26 | H19 | 103.4° | 60.0° |
O26 | PA6 | O36 | H18 | 18.3° | 60.0° |
O23 | PA3 | O43 | H12 | 137.5° | 60.0° |
C3 | C4 | C5 | O14 | 120.7° | 120.0° |
C3 | C4 | C5 | H3 | 117.9° | 120.0° |
C3 | C4 | O14 | H3 | 119.3° | 119.9° |
C3 | C4 | C5 | N15 | 177.7° | 180.0° |
C3 | C4 | O14 | PA4 | 108.5° | 120.1° |
C3 | C4 | C5 | H4 | 63.0° | 60.0° |
C4 | C3 | C2 | H7 | 176.6° | 180.0° |
C5 | C4 | O14 | H3 | 120.7° | 120.1° |
C4 | C5 | N15 | H4 | 118.5° | 120.0° |
C4 | C5 | N15 | C25 | 124.1° | 155.0° |
C5 | C4 | O14 | PA4 | 131.5° | 120.0° |
C4 | C5 | N15 | H1 | 55.9° | 25.2° |
C5 | C4 | C3 | H2 | 56.9° | 60.0° |
C4 | C5 | C6 | H5 | 67.8° | 60.0° |
C4 | O14 | PA4 | O24 | 29.9° | 54.9° |
O14 | C4 | C5 | N15 | 61.7° | 60.0° |
C4 | O14 | PA4 | O34 | 89.5° | 65.1° |
C4 | O14 | PA4 | O44 | 147.6° | 175.0° |
O14 | C4 | C3 | H2 | 65.5° | 60.0° |
O14 | C4 | C5 | H4 | 57.6° | 60.0° |
O24 | PA4 | O14 | O34 | 119.5° | 120.0° |
O24 | PA4 | O14 | O44 | 117.7° | 120.0° |
O24 | PA4 | O34 | O44 | 133.5° | 120.0° |
O24 | PA4 | O34 | H10 | 0.0° | 180.0° |
O24 | PA4 | O44 | H11 | 0.0° | 59.9° |
C5 | N15 | C25 | H1 | 180.0° | 179.8° |
C5 | N15 | C25 | O35 | 5.9° | 0.2° |
C5 | N15 | C25 | C45 | 175.4° | 179.7° |
N15 | C5 | C4 | H3 | 59.8° | 60.0° |
N15 | C5 | C6 | H5 | 53.5° | 60.0° |
N15 | C25 | O35 | C45 | 168.6° | 179.9° |
N15 | C25 | C45 | F55 | 11.1° | 60.1° |
N15 | C25 | C45 | PB5 | 108.9° | 180.0° |
N15 | C25 | C45 | F65 | 129.4° | 59.9° |
C25 | N15 | C5 | H4 | 5.6° | 35.0° |
O14 | PA4 | O34 | O44 | 108.0° | 120.0° |
PA4 | O14 | C4 | H3 | 10.8° | 0.1° |
O14 | PA4 | O34 | H10 | 118.6° | 60.0° |
O14 | PA4 | O44 | H11 | 117.1° | 180.0° |
O34 | PA4 | O44 | H11 | 133.7° | 60.1° |
O44 | PA4 | O34 | H10 | 133.5° | 60.0° |
O85 | PB5 | C45 | C25 | 53.8° | 179.9° |
O85 | PB5 | C45 | F55 | 67.8° | 60.0° |
O85 | PB5 | C45 | O95 | 120.4° | 120.0° |
O85 | PB5 | C45 | O75 | 120.5° | 120.0° |
O85 | PB5 | C45 | F65 | 173.8° | 60.0° |
O85 | PB5 | O95 | O75 | 155.1° | 120.0° |
O85 | PB5 | O75 | H8 | 0.0° | 179.9° |
O85 | PB5 | O95 | H9 | 0.0° | 60.0° |
O35 | C25 | C45 | F55 | 159.2° | 120.0° |
O35 | C25 | C45 | PB5 | 80.9° | 0.1° |
O35 | C25 | C45 | F65 | 40.8° | 120.0° |
O35 | C25 | N15 | H1 | 174.1° | 180.0° |
C25 | C45 | F55 | PB5 | 120.5° | 120.0° |
C25 | C45 | F55 | F65 | 118.9° | 120.0° |
C25 | C45 | PB5 | F65 | 120.0° | 120.0° |
C25 | C45 | PB5 | O95 | 174.2° | 60.0° |
C25 | C45 | PB5 | O75 | 66.7° | 60.0° |
C45 | C25 | N15 | H1 | 4.6° | 0.1° |
F55 | C45 | PB5 | F65 | 118.4° | 120.0° |
F55 | C45 | PB5 | O95 | 52.6° | 180.0° |
F55 | C45 | PB5 | O75 | 171.7° | 60.0° |
C45 | PB5 | O95 | O75 | 102.7° | 120.0° |
C45 | PB5 | O75 | H8 | 105.0° | 60.0° |
C45 | PB5 | O95 | H9 | 102.3° | 180.0° |
F65 | C45 | PB5 | O95 | 65.8° | 60.0° |
F65 | C45 | PB5 | O75 | 53.3° | 180.0° |
O95 | PB5 | O75 | H8 | 155.3° | 60.0° |
O75 | PB5 | O95 | H9 | 155.0° | 60.0° |
H1 | N15 | C5 | H4 | 174.4° | 145.2° |
H2 | C3 | C4 | H3 | 174.5° | 179.9° |
H2 | C3 | C2 | H7 | 64.9° | 60.0° |
H3 | C4 | C5 | H4 | 179.1° | 180.0° |
H4 | C5 | C6 | H5 | 173.2° | 180.0° |
H5 | C6 | C1 | H6 | 179.4° | 180.0° |
H6 | C1 | C2 | H7 | 64.1° | 60.0° |