U6J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O33 | PA3 | doub | 1.48Å | 1.56Å | |
| PA3 | O43 | sing | 1.61Å | 1.58Å | |
| PA3 | O23 | sing | 1.61Å | 1.55Å | |
| PA3 | O13 | sing | 1.61Å | 1.59Å | |
| O13 | C3 | sing | 1.43Å | 1.43Å | |
| O24 | PA4 | doub | 1.48Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.48Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C2 | O12 | sing | 1.43Å | 1.38Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| O31 | PA1 | doub | 1.48Å | 1.56Å | |
| O34 | PA4 | sing | 1.61Å | 1.53Å | |
| O14 | PA4 | sing | 1.61Å | 1.66Å | |
| O14 | C4 | sing | 1.43Å | 1.45Å | |
| PA4 | O44 | sing | 1.61Å | 1.55Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C1 | O11 | sing | 1.43Å | 1.40Å | |
| C1 | C6 | sing | 1.53Å | 1.53Å | |
| O11 | PA1 | sing | 1.61Å | 1.68Å | |
| PA1 | O41 | sing | 1.61Å | 1.47Å | |
| PA1 | O21 | sing | 1.61Å | 1.66Å | |
| C5 | C6 | sing | 1.53Å | 1.50Å | |
| C5 | O15 | sing | 1.43Å | 1.45Å | |
| C6 | O16 | sing | 1.43Å | 1.46Å | |
| O35 | PA5 | doub | 1.48Å | 1.54Å | |
| O15 | PA5 | sing | 1.61Å | 1.56Å | |
| O16 | PA6 | sing | 1.61Å | 1.63Å | |
| PA5 | O25 | sing | 1.61Å | 1.54Å | |
| PA5 | O45 | sing | 1.61Å | 1.57Å | |
| O36 | PA6 | doub | 1.48Å | 1.57Å | |
| O55 | PB5 | doub | 1.48Å | 1.59Å | |
| O46 | PA6 | sing | 1.61Å | 1.49Å | |
| PA6 | O26 | sing | 1.61Å | 1.57Å | |
| O45 | PB5 | sing | 1.61Å | 1.69Å | |
| O75 | PB5 | sing | 1.61Å | 1.50Å | |
| PB5 | O65 | sing | 1.61Å | 1.58Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| O34 | H7 | sing | 0.97Å | 0.95Å | |
| O44 | H8 | sing | 0.97Å | 0.95Å | |
| O23 | H9 | sing | 0.97Å | 0.95Å | |
| O43 | H10 | sing | 0.97Å | 0.95Å | |
| O12 | H11 | sing | 0.97Å | 0.95Å | |
| O21 | H12 | sing | 0.97Å | 0.95Å | |
| O41 | H13 | sing | 0.97Å | 0.95Å | |
| O26 | H14 | sing | 0.97Å | 0.95Å | |
| O46 | H15 | sing | 0.97Å | 0.95Å | |
| O25 | H16 | sing | 0.97Å | 0.95Å | |
| O75 | H17 | sing | 0.97Å | 0.95Å | |
| O65 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O33 | PA3 | O43 | 113.7° | 109.5° |
| O33 | PA3 | O23 | 114.5° | 109.5° |
| O33 | PA3 | O13 | 101.0° | 109.5° |
| O43 | PA3 | O23 | 108.7° | 109.5° |
| O43 | PA3 | O13 | 107.1° | 109.5° |
| PA3 | O43 | H10 | 109.5° | 114.0° |
| O23 | PA3 | O13 | 111.4° | 109.5° |
| PA3 | O23 | H9 | 109.5° | 114.0° |
| PA3 | O13 | C3 | 120.8° | 123.0° |
| O13 | C3 | C2 | 107.7° | 109.5° |
| O13 | C3 | C4 | 108.7° | 109.5° |
| O13 | C3 | H4 | 110.6° | 109.6° |
| O24 | PA4 | O34 | 116.4° | 109.4° |
| O24 | PA4 | O14 | 97.9° | 109.5° |
| O24 | PA4 | O44 | 107.6° | 109.5° |
| C2 | C3 | C4 | 111.3° | 109.4° |
| C3 | C2 | O12 | 108.0° | 109.5° |
| C3 | C2 | C1 | 107.9° | 109.5° |
| C2 | C3 | H4 | 109.8° | 109.5° |
| C3 | C2 | H5 | 110.0° | 109.4° |
| C3 | C4 | O14 | 105.7° | 109.5° |
| C3 | C4 | C5 | 110.5° | 109.5° |
| C3 | C4 | H3 | 109.8° | 109.5° |
| C4 | C3 | H4 | 108.8° | 109.4° |
| O12 | C2 | C1 | 110.0° | 109.5° |
| O12 | C2 | H5 | 111.5° | 109.5° |
| C2 | O12 | H11 | 109.5° | 114.0° |
| C2 | C1 | O11 | 111.5° | 109.5° |
| C2 | C1 | C6 | 112.6° | 109.5° |
| C1 | C2 | H5 | 109.3° | 109.5° |
| C2 | C1 | H6 | 108.1° | 109.5° |
| O31 | PA1 | O11 | 107.6° | 109.5° |
| O31 | PA1 | O41 | 117.0° | 109.5° |
| O31 | PA1 | O21 | 107.3° | 109.5° |
| O34 | PA4 | O14 | 106.9° | 109.4° |
| O34 | PA4 | O44 | 119.7° | 109.5° |
| PA4 | O34 | H7 | 109.5° | 114.0° |
| PA4 | O14 | C4 | 120.1° | 123.0° |
| O14 | PA4 | O44 | 105.5° | 109.5° |
| O14 | C4 | C5 | 109.0° | 109.5° |
| O14 | C4 | H3 | 111.3° | 109.4° |
| PA4 | O44 | H8 | 109.5° | 114.0° |
| C4 | C5 | C6 | 106.5° | 109.5° |
| C4 | C5 | O15 | 112.6° | 109.5° |
| C4 | C5 | H2 | 108.1° | 109.5° |
| C5 | C4 | H3 | 110.3° | 109.5° |
| O11 | C1 | C6 | 106.8° | 109.5° |
| C1 | O11 | PA1 | 121.6° | 123.0° |
| O11 | C1 | H6 | 109.8° | 109.5° |
| C1 | C6 | C5 | 105.6° | 109.4° |
| C1 | C6 | O16 | 107.8° | 109.5° |
| C1 | C6 | H1 | 110.5° | 109.4° |
| C6 | C1 | H6 | 108.1° | 109.5° |
| O11 | PA1 | O41 | 98.2° | 109.4° |
| O11 | PA1 | O21 | 109.7° | 109.5° |
| O41 | PA1 | O21 | 116.2° | 109.5° |
| PA1 | O41 | H13 | 109.5° | 114.0° |
| PA1 | O21 | H12 | 109.5° | 114.0° |
| C6 | C5 | O15 | 112.0° | 109.4° |
| C5 | C6 | O16 | 110.3° | 109.5° |
| C5 | C6 | H1 | 110.9° | 109.5° |
| C6 | C5 | H2 | 108.3° | 109.5° |
| C5 | O15 | PA5 | 118.7° | 123.0° |
| O15 | C5 | H2 | 109.1° | 109.4° |
| C6 | O16 | PA6 | 125.3° | 123.0° |
| O16 | C6 | H1 | 111.5° | 109.5° |
| O35 | PA5 | O15 | 114.4° | 109.5° |
| O35 | PA5 | O25 | 114.3° | 109.4° |
| O35 | PA5 | O45 | 115.9° | 109.5° |
| O15 | PA5 | O25 | 109.0° | 109.4° |
| O15 | PA5 | O45 | 97.6° | 109.5° |
| O16 | PA6 | O36 | 109.1° | 109.5° |
| O16 | PA6 | O46 | 102.3° | 109.5° |
| O16 | PA6 | O26 | 106.9° | 109.5° |
| O25 | PA5 | O45 | 103.8° | 109.5° |
| PA5 | O25 | H16 | 109.5° | 114.0° |
| PA5 | O45 | PB5 | 129.7° | 134.0° |
| O36 | PA6 | O46 | 120.5° | 109.5° |
| O36 | PA6 | O26 | 109.3° | 109.5° |
| O55 | PB5 | O45 | 104.8° | 109.5° |
| O55 | PB5 | O75 | 120.7° | 109.5° |
| O55 | PB5 | O65 | 112.6° | 109.5° |
| O46 | PA6 | O26 | 107.9° | 109.5° |
| PA6 | O46 | H15 | 109.5° | 114.0° |
| PA6 | O26 | H14 | 109.5° | 114.0° |
| O45 | PB5 | O75 | 100.9° | 109.4° |
| O45 | PB5 | O65 | 100.8° | 109.5° |
| O75 | PB5 | O65 | 113.6° | 109.5° |
| PB5 | O75 | H17 | 109.5° | 114.0° |
| PB5 | O65 | H18 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O33 | PA3 | O43 | O23 | 128.8° | 120.0° |
| O33 | PA3 | O43 | O13 | 110.7° | 120.0° |
| O33 | PA3 | O23 | O13 | 113.8° | 120.0° |
| O33 | PA3 | O13 | C3 | 131.1° | 55.0° |
| O33 | PA3 | O23 | H9 | 0.0° | 60.1° |
| O33 | PA3 | O43 | H10 | 159.3° | 180.0° |
| O43 | PA3 | O23 | O13 | 117.8° | 120.0° |
| O43 | PA3 | O13 | C3 | 109.6° | 65.0° |
| O43 | PA3 | O23 | H9 | 128.3° | 59.9° |
| O23 | PA3 | O13 | C3 | 9.1° | 175.0° |
| O23 | PA3 | O43 | H10 | 71.8° | 60.0° |
| PA3 | O13 | C3 | C2 | 129.0° | 120.0° |
| PA3 | O13 | C3 | C4 | 110.3° | 120.0° |
| PA3 | O13 | C3 | H4 | 9.0° | 0.0° |
| O13 | PA3 | O23 | H9 | 113.9° | 179.9° |
| O13 | PA3 | O43 | H10 | 48.7° | 60.0° |
| O13 | C3 | C2 | C4 | 119.1° | 120.0° |
| O13 | C3 | C2 | H4 | 120.5° | 120.1° |
| O13 | C3 | C4 | H4 | 120.5° | 120.1° |
| O13 | C3 | C2 | O12 | 53.2° | 59.9° |
| O13 | C3 | C2 | C1 | 172.0° | 180.0° |
| O13 | C3 | C4 | O14 | 65.3° | 60.0° |
| O13 | C3 | C4 | C5 | 176.9° | 180.0° |
| O13 | C3 | C4 | H3 | 54.9° | 60.0° |
| O13 | C3 | C2 | H5 | 68.8° | 60.0° |
| O24 | PA4 | O34 | O14 | 108.1° | 119.9° |
| O24 | PA4 | O34 | O44 | 132.2° | 120.0° |
| O24 | PA4 | O14 | O44 | 110.8° | 120.1° |
| O24 | PA4 | O14 | C4 | 137.1° | 54.9° |
| O24 | PA4 | O34 | H7 | 0.0° | 180.0° |
| O24 | PA4 | O44 | H8 | 0.0° | 60.0° |
| C2 | C3 | C4 | H4 | 121.0° | 119.9° |
| C3 | C2 | O12 | C1 | 117.6° | 120.1° |
| C3 | C2 | O12 | H5 | 121.0° | 119.9° |
| C3 | C2 | C1 | H5 | 119.6° | 120.0° |
| C2 | C3 | C4 | O14 | 176.2° | 180.0° |
| C2 | C3 | C4 | C5 | 58.4° | 60.0° |
| C3 | C2 | C1 | O11 | 178.5° | 180.0° |
| C3 | C2 | C1 | C6 | 58.5° | 60.0° |
| C2 | C3 | C4 | H3 | 63.6° | 60.0° |
| C3 | C2 | C1 | H6 | 60.7° | 60.0° |
| C3 | C2 | O12 | H11 | 180.0° | 180.0° |
| C4 | C3 | C2 | O12 | 65.9° | 60.0° |
| C4 | C3 | C2 | C1 | 53.0° | 60.0° |
| C3 | C4 | O14 | PA4 | 122.6° | 120.0° |
| C3 | C4 | O14 | C5 | 118.8° | 120.0° |
| C3 | C4 | O14 | H3 | 119.2° | 120.0° |
| C3 | C4 | C5 | H3 | 121.7° | 120.0° |
| C3 | C4 | C5 | C6 | 63.7° | 60.0° |
| C3 | C4 | C5 | O15 | 173.1° | 180.0° |
| C3 | C4 | C5 | H2 | 52.6° | 60.0° |
| C4 | C3 | C2 | H5 | 172.1° | 180.0° |
| O12 | C2 | C1 | H5 | 122.8° | 120.0° |
| O12 | C2 | C1 | O11 | 60.9° | 60.0° |
| O12 | C2 | C1 | C6 | 59.1° | 60.0° |
| O12 | C2 | C3 | H4 | 173.6° | 180.0° |
| O12 | C2 | C1 | H6 | 178.4° | 180.0° |
| C2 | C1 | O11 | C6 | 123.3° | 120.0° |
| C2 | C1 | O11 | H6 | 119.7° | 120.0° |
| C2 | C1 | C6 | H6 | 119.3° | 120.0° |
| C2 | C1 | O11 | PA1 | 120.2° | 120.0° |
| C2 | C1 | C6 | C5 | 65.1° | 60.0° |
| C2 | C1 | C6 | O16 | 176.9° | 180.0° |
| C2 | C1 | C6 | H1 | 54.8° | 60.0° |
| C1 | C2 | C3 | H4 | 67.5° | 59.9° |
| C1 | C2 | O12 | H11 | 62.4° | 60.0° |
| O31 | PA1 | O11 | C1 | 49.8° | 55.0° |
| O31 | PA1 | O11 | O41 | 121.8° | 120.0° |
| O31 | PA1 | O11 | O21 | 116.5° | 120.0° |
| O31 | PA1 | O41 | O21 | 128.6° | 120.0° |
| O31 | PA1 | O21 | H12 | 0.0° | 60.0° |
| O31 | PA1 | O41 | H13 | 0.0° | 180.0° |
| O34 | PA4 | O14 | O44 | 128.5° | 120.0° |
| O34 | PA4 | O14 | C4 | 16.3° | 65.0° |
| O34 | PA4 | O44 | H8 | 135.9° | 60.0° |
| PA4 | O14 | C4 | C5 | 118.6° | 120.0° |
| PA4 | O14 | C4 | H3 | 3.4° | 0.0° |
| O14 | PA4 | O34 | H7 | 108.1° | 60.0° |
| O14 | PA4 | O44 | H8 | 103.7° | 180.0° |
| C4 | O14 | PA4 | O44 | 112.1° | 175.0° |
| O14 | C4 | C5 | H3 | 122.5° | 120.0° |
| O14 | C4 | C5 | C6 | 179.5° | 180.0° |
| O14 | C4 | C5 | O15 | 57.4° | 60.0° |
| O14 | C4 | C5 | H2 | 63.2° | 60.0° |
| O14 | C4 | C3 | H4 | 55.2° | 60.1° |
| O44 | PA4 | O34 | H7 | 132.2° | 60.0° |
| C4 | C5 | C6 | C1 | 65.2° | 60.0° |
| C4 | C5 | C6 | O15 | 123.5° | 120.0° |
| C4 | C5 | C6 | H2 | 116.1° | 120.1° |
| C4 | C5 | O15 | H2 | 120.0° | 120.1° |
| C4 | C5 | C6 | O16 | 178.5° | 180.0° |
| C4 | C5 | O15 | PA5 | 113.1° | 120.0° |
| C4 | C5 | C6 | H1 | 54.5° | 59.9° |
| C5 | C4 | C3 | H4 | 62.6° | 60.0° |
| O11 | C1 | C6 | H6 | 118.1° | 120.0° |
| C1 | O11 | PA1 | O41 | 171.7° | 65.0° |
| C1 | O11 | PA1 | O21 | 66.7° | 175.0° |
| O11 | C1 | C6 | C5 | 172.3° | 180.0° |
| O11 | C1 | C6 | O16 | 54.3° | 60.0° |
| O11 | C1 | C6 | H1 | 67.8° | 60.0° |
| O11 | C1 | C2 | H5 | 61.9° | 60.0° |
| C6 | C1 | O11 | PA1 | 116.5° | 120.0° |
| C1 | C6 | C5 | O16 | 116.3° | 120.0° |
| C1 | C6 | C5 | H1 | 119.7° | 119.9° |
| C1 | C6 | C5 | O15 | 171.3° | 180.0° |
| C1 | C6 | O16 | H1 | 121.5° | 120.0° |
| C1 | C6 | O16 | PA6 | 109.2° | 120.0° |
| C1 | C6 | C5 | H2 | 50.9° | 60.1° |
| C6 | C1 | C2 | H5 | 178.1° | 180.0° |
| O11 | PA1 | O41 | O21 | 116.8° | 120.0° |
| PA1 | O11 | C1 | H6 | 0.5° | 0.0° |
| O11 | PA1 | O21 | H12 | 116.7° | 180.0° |
| O11 | PA1 | O41 | H13 | 114.7° | 60.0° |
| O41 | PA1 | O21 | H12 | 133.1° | 60.0° |
| O21 | PA1 | O41 | H13 | 128.5° | 60.0° |
| C6 | C5 | O15 | H2 | 119.9° | 119.9° |
| C5 | C6 | O16 | H1 | 123.7° | 120.0° |
| C6 | C5 | O15 | PA5 | 126.9° | 120.0° |
| C5 | C6 | O16 | PA6 | 135.9° | 120.0° |
| C6 | C5 | C4 | H3 | 58.0° | 60.0° |
| C5 | C6 | C1 | H6 | 54.2° | 60.0° |
| O15 | C5 | C6 | O16 | 55.0° | 60.0° |
| C5 | O15 | PA5 | O35 | 67.3° | 54.9° |
| C5 | O15 | PA5 | O25 | 62.1° | 65.0° |
| C5 | O15 | PA5 | O45 | 169.7° | 175.0° |
| O15 | C5 | C6 | H1 | 69.0° | 60.1° |
| O15 | C5 | C4 | H3 | 65.2° | 60.0° |
| C6 | O16 | PA6 | O36 | 8.5° | 55.0° |
| C6 | O16 | PA6 | O46 | 120.2° | 65.0° |
| C6 | O16 | PA6 | O26 | 126.6° | 175.0° |
| O16 | C6 | C5 | H2 | 65.3° | 59.9° |
| O16 | C6 | C1 | H6 | 63.8° | 60.0° |
| O35 | PA5 | O15 | O25 | 129.4° | 119.9° |
| O35 | PA5 | O15 | O45 | 123.0° | 120.1° |
| O35 | PA5 | O25 | O45 | 127.3° | 120.0° |
| O35 | PA5 | O45 | PB5 | 35.3° | 45.0° |
| O35 | PA5 | O25 | H16 | 0.0° | 180.0° |
| O15 | PA5 | O25 | O45 | 103.3° | 120.0° |
| O15 | PA5 | O45 | PB5 | 86.6° | 165.0° |
| PA5 | O15 | C5 | H2 | 7.0° | 0.1° |
| O15 | PA5 | O25 | H16 | 129.5° | 60.0° |
| O16 | PA6 | O36 | O46 | 117.7° | 120.0° |
| O16 | PA6 | O36 | O26 | 116.6° | 120.0° |
| O16 | PA6 | O46 | O26 | 112.5° | 120.0° |
| PA6 | O16 | C6 | H1 | 12.2° | 0.1° |
| O16 | PA6 | O26 | H14 | 118.0° | 180.0° |
| O16 | PA6 | O46 | H15 | 121.1° | 60.0° |
| O25 | PA5 | O45 | PB5 | 161.6° | 75.0° |
| PA5 | O45 | PB5 | O55 | 30.5° | 40.0° |
| PA5 | O45 | PB5 | O75 | 95.6° | 160.0° |
| PA5 | O45 | PB5 | O65 | 147.6° | 80.0° |
| O45 | PA5 | O25 | H16 | 127.3° | 60.0° |
| O36 | PA6 | O46 | O26 | 126.4° | 120.0° |
| O36 | PA6 | O26 | H14 | 0.0° | 60.0° |
| O36 | PA6 | O46 | H15 | 0.0° | 180.0° |
| O55 | PB5 | O45 | O75 | 126.1° | 120.0° |
| O55 | PB5 | O45 | O65 | 117.1° | 120.0° |
| O55 | PB5 | O75 | O65 | 138.3° | 120.0° |
| O55 | PB5 | O75 | H17 | 0.0° | 60.0° |
| O55 | PB5 | O65 | H18 | 0.0° | 180.0° |
| O46 | PA6 | O26 | H14 | 132.7° | 60.0° |
| O26 | PA6 | O46 | H15 | 126.4° | 60.0° |
| O45 | PB5 | O75 | O65 | 107.0° | 120.0° |
| O45 | PB5 | O75 | H17 | 114.7° | 180.0° |
| O45 | PB5 | O65 | H18 | 111.2° | 60.0° |
| O75 | PB5 | O65 | H18 | 141.7° | 60.0° |
| O65 | PB5 | O75 | H17 | 138.3° | 60.0° |
| H1 | C6 | C5 | H2 | 170.6° | NaN° |
| H1 | C6 | C1 | H6 | 174.1° | 180.0° |
| H2 | C5 | C4 | H3 | 174.2° | 180.0° |
| H3 | C4 | C3 | H4 | 175.4° | 180.0° |
| H4 | C3 | C2 | H5 | 51.7° | 60.1° |
| H5 | C2 | C1 | H6 | 58.9° | 60.0° |
| H5 | C2 | O12 | H11 | 59.0° | 60.0° |
