ZKS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O45 | PA5 | doub | 1.48Å | 1.49Å | |
| O25 | PA5 | sing | 1.61Å | 1.49Å | |
| PA5 | O15 | sing | 1.61Å | 1.62Å | |
| PA5 | O35 | sing | 1.61Å | 1.48Å | |
| O66 | PB6 | doub | 1.48Å | 1.44Å | |
| O76 | PB6 | sing | 1.61Å | 1.43Å | |
| O34 | PA4 | doub | 1.48Å | 1.49Å | |
| O44 | PA4 | sing | 1.61Å | 1.50Å | |
| O26 | PA6 | doub | 1.48Å | 1.49Å | |
| O15 | C5 | sing | 1.43Å | 1.45Å | |
| O36 | PA6 | sing | 1.61Å | 1.49Å | |
| PB6 | O46 | sing | 1.61Å | 1.57Å | |
| PB6 | O56 | sing | 1.61Å | 1.48Å | |
| PA4 | O14 | sing | 1.61Å | 1.66Å | |
| PA4 | O24 | sing | 1.61Å | 1.60Å | |
| PA6 | O46 | sing | 1.61Å | 1.52Å | |
| PA6 | O16 | sing | 1.61Å | 1.52Å | |
| O32 | PA2 | doub | 1.48Å | 1.49Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| O14 | C4 | sing | 1.43Å | 1.46Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C6 | O16 | sing | 1.43Å | 1.45Å | |
| C6 | C1 | sing | 1.53Å | 1.52Å | |
| O12 | PA2 | sing | 1.61Å | 1.63Å | |
| O12 | C2 | sing | 1.43Å | 1.45Å | |
| PA2 | O42 | sing | 1.61Å | 1.45Å | |
| PA2 | O22 | sing | 1.61Å | 1.47Å | |
| C3 | O13 | sing | 1.43Å | 1.48Å | |
| C3 | C2 | sing | 1.53Å | 1.58Å | |
| O11 | C1 | sing | 1.43Å | 1.49Å | |
| O11 | PA1 | sing | 1.61Å | 1.68Å | |
| C1 | C2 | sing | 1.53Å | 1.49Å | |
| O13 | PA3 | sing | 1.61Å | 1.62Å | |
| O41 | PA1 | doub | 1.48Å | 1.47Å | |
| O43 | PA3 | doub | 1.48Å | 1.49Å | |
| O23 | PA3 | sing | 1.61Å | 1.48Å | |
| PA1 | O21 | sing | 1.61Å | 1.49Å | |
| PA1 | O31 | sing | 1.61Å | 1.46Å | |
| PA3 | O33 | sing | 1.61Å | 1.50Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | 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 | |
| O31 | H7 | sing | 0.97Å | 0.95Å | |
| O21 | H8 | sing | 0.97Å | 0.95Å | |
| O42 | H9 | sing | 0.97Å | 0.95Å | |
| O22 | H10 | sing | 0.97Å | 0.95Å | |
| O23 | H11 | sing | 0.97Å | 0.95Å | |
| O33 | H12 | sing | 0.97Å | 0.95Å | |
| O44 | H13 | sing | 0.97Å | 0.95Å | |
| O24 | H14 | sing | 0.97Å | 0.95Å | |
| O25 | H15 | sing | 0.97Å | 0.95Å | |
| O35 | H16 | sing | 0.97Å | 0.95Å | |
| O36 | H17 | sing | 0.97Å | 0.95Å | |
| O76 | H18 | sing | 0.97Å | 0.95Å | |
| O56 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O45 | PA5 | O25 | 112.0° | 109.5° |
| O45 | PA5 | O15 | 105.3° | 109.5° |
| O45 | PA5 | O35 | 113.3° | 109.5° |
| O25 | PA5 | O15 | 103.9° | 109.5° |
| O25 | PA5 | O35 | 113.3° | 109.4° |
| PA5 | O25 | H15 | 109.5° | 114.0° |
| O15 | PA5 | O35 | 108.1° | 109.5° |
| PA5 | O15 | C5 | 125.0° | 123.0° |
| PA5 | O35 | H16 | 109.5° | 114.0° |
| O66 | PB6 | O76 | 113.6° | 109.4° |
| O66 | PB6 | O46 | 112.9° | 109.5° |
| O66 | PB6 | O56 | 117.2° | 109.5° |
| O76 | PB6 | O46 | 98.6° | 109.5° |
| O76 | PB6 | O56 | 114.5° | 109.5° |
| PB6 | O76 | H18 | 109.5° | 113.9° |
| O34 | PA4 | O44 | 111.9° | 109.5° |
| O34 | PA4 | O14 | 103.0° | 109.5° |
| O34 | PA4 | O24 | 112.1° | 109.5° |
| O44 | PA4 | O14 | 100.5° | 109.5° |
| O44 | PA4 | O24 | 114.8° | 109.4° |
| PA4 | O44 | H13 | 109.5° | 114.0° |
| O26 | PA6 | O36 | 119.3° | 109.5° |
| O26 | PA6 | O46 | 110.5° | 109.5° |
| O26 | PA6 | O16 | 105.1° | 109.4° |
| O15 | C5 | C4 | 105.8° | 109.5° |
| O15 | C5 | C6 | 108.4° | 109.5° |
| O15 | C5 | H2 | 110.5° | 109.5° |
| O36 | PA6 | O46 | 102.0° | 109.5° |
| O36 | PA6 | O16 | 105.0° | 109.5° |
| PA6 | O36 | H17 | 109.5° | 114.0° |
| O46 | PB6 | O56 | 97.2° | 109.5° |
| PB6 | O46 | PA6 | 128.2° | 134.0° |
| PB6 | O56 | H19 | 109.5° | 114.0° |
| O14 | PA4 | O24 | 113.3° | 109.5° |
| PA4 | O14 | C4 | 125.1° | 123.0° |
| PA4 | O24 | H14 | 109.5° | 114.0° |
| O46 | PA6 | O16 | 115.3° | 109.5° |
| PA6 | O16 | C6 | 118.6° | 123.0° |
| O32 | PA2 | O12 | 101.9° | 109.5° |
| O32 | PA2 | O42 | 114.7° | 109.5° |
| O32 | PA2 | O22 | 115.0° | 109.4° |
| C4 | C5 | C6 | 112.8° | 109.4° |
| C5 | C4 | O14 | 108.2° | 109.5° |
| C5 | C4 | C3 | 111.2° | 109.5° |
| C5 | C4 | H1 | 108.8° | 109.4° |
| C4 | C5 | H2 | 109.6° | 109.4° |
| C5 | C6 | O16 | 111.3° | 109.5° |
| C5 | C6 | C1 | 114.1° | 109.5° |
| C6 | C5 | H2 | 109.7° | 109.4° |
| C5 | C6 | H3 | 109.6° | 109.4° |
| O14 | C4 | C3 | 110.3° | 109.5° |
| O14 | C4 | H1 | 109.6° | 109.5° |
| C4 | C3 | O13 | 108.8° | 109.4° |
| C4 | C3 | C2 | 109.1° | 109.5° |
| C3 | C4 | H1 | 108.8° | 109.5° |
| C4 | C3 | H4 | 109.5° | 109.4° |
| O16 | C6 | C1 | 101.7° | 109.5° |
| O16 | C6 | H3 | 110.4° | 109.5° |
| C6 | C1 | O11 | 106.7° | 109.5° |
| C6 | C1 | C2 | 112.0° | 109.5° |
| C1 | C6 | H3 | 109.4° | 109.5° |
| C6 | C1 | H6 | 109.0° | 109.5° |
| PA2 | O12 | C2 | 123.4° | 123.0° |
| O12 | PA2 | O42 | 103.7° | 109.5° |
| O12 | PA2 | O22 | 104.4° | 109.5° |
| O12 | C2 | C3 | 112.9° | 109.4° |
| O12 | C2 | C1 | 106.9° | 109.5° |
| O12 | C2 | H5 | 109.8° | 109.5° |
| O42 | PA2 | O22 | 114.9° | 109.5° |
| PA2 | O42 | H9 | 109.5° | 114.0° |
| PA2 | O22 | H10 | 109.5° | 114.0° |
| O13 | C3 | C2 | 110.7° | 109.5° |
| C3 | O13 | PA3 | 121.4° | 123.0° |
| O13 | C3 | H4 | 110.0° | 109.5° |
| C3 | C2 | C1 | 109.8° | 109.5° |
| C2 | C3 | H4 | 108.7° | 109.5° |
| C3 | C2 | H5 | 108.1° | 109.4° |
| C1 | O11 | PA1 | 118.1° | 123.0° |
| O11 | C1 | C2 | 110.0° | 109.5° |
| O11 | C1 | H6 | 109.5° | 109.5° |
| O11 | PA1 | O41 | 98.7° | 109.5° |
| O11 | PA1 | O21 | 97.1° | 109.5° |
| O11 | PA1 | O31 | 92.6° | 109.4° |
| C1 | C2 | H5 | 109.3° | 109.6° |
| C2 | C1 | H6 | 109.5° | 109.4° |
| O13 | PA3 | O43 | 99.3° | 109.4° |
| O13 | PA3 | O23 | 104.4° | 109.5° |
| O13 | PA3 | O33 | 105.7° | 109.5° |
| O41 | PA1 | O21 | 118.0° | 109.5° |
| O41 | PA1 | O31 | 119.9° | 109.5° |
| O43 | PA3 | O23 | 116.0° | 109.5° |
| O43 | PA3 | O33 | 113.6° | 109.5° |
| O23 | PA3 | O33 | 115.4° | 109.5° |
| PA3 | O23 | H11 | 109.5° | 114.0° |
| O21 | PA1 | O31 | 118.7° | 109.4° |
| PA1 | O21 | H8 | 109.5° | 114.0° |
| PA1 | O31 | H7 | 109.5° | 114.0° |
| PA3 | O33 | H12 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O45 | PA5 | O25 | O15 | 113.2° | 120.1° |
| O45 | PA5 | O25 | O35 | 129.7° | 120.0° |
| O45 | PA5 | O15 | O35 | 121.4° | 120.0° |
| O45 | PA5 | O15 | C5 | 137.8° | 55.0° |
| O45 | PA5 | O25 | H15 | 0.0° | 179.9° |
| O45 | PA5 | O35 | H16 | 0.0° | 59.9° |
| O25 | PA5 | O15 | O35 | 120.6° | 120.0° |
| O25 | PA5 | O15 | C5 | 104.2° | 65.1° |
| O25 | PA5 | O35 | H16 | 129.1° | 60.0° |
| PA5 | O15 | C5 | C4 | 117.1° | 120.0° |
| PA5 | O15 | C5 | C6 | 121.6° | 120.0° |
| PA5 | O15 | C5 | H2 | 1.4° | 0.0° |
| O15 | PA5 | O25 | H15 | 113.2° | 60.0° |
| O15 | PA5 | O35 | H16 | 116.3° | 180.0° |
| O35 | PA5 | O15 | C5 | 16.4° | 175.0° |
| O35 | PA5 | O25 | H15 | 129.7° | 60.0° |
| O66 | PB6 | O76 | O46 | 119.7° | 120.0° |
| O66 | PB6 | O76 | O56 | 138.3° | 120.0° |
| O66 | PB6 | O46 | O56 | 123.6° | 120.0° |
| O66 | PB6 | O46 | PA6 | 27.5° | 40.0° |
| O66 | PB6 | O76 | H18 | 0.0° | 180.0° |
| O66 | PB6 | O56 | H19 | 0.0° | 59.9° |
| O76 | PB6 | O46 | O56 | 116.2° | 120.0° |
| O76 | PB6 | O46 | PA6 | 92.7° | 80.0° |
| O76 | PB6 | O56 | H19 | 136.8° | 60.1° |
| O34 | PA4 | O44 | O14 | 108.7° | 120.1° |
| O34 | PA4 | O44 | O24 | 129.3° | 120.0° |
| O34 | PA4 | O14 | O24 | 121.3° | 120.0° |
| O34 | PA4 | O14 | C4 | 20.6° | 55.0° |
| O34 | PA4 | O44 | H13 | 0.0° | 180.0° |
| O34 | PA4 | O24 | H14 | 0.0° | 60.0° |
| O44 | PA4 | O14 | O24 | 123.0° | 120.0° |
| O44 | PA4 | O14 | C4 | 136.2° | 65.0° |
| O44 | PA4 | O24 | H14 | 129.2° | 60.0° |
| O26 | PA6 | O36 | O46 | 122.0° | 120.0° |
| O26 | PA6 | O36 | O16 | 117.4° | 120.0° |
| O26 | PA6 | O46 | PB6 | 87.0° | 45.0° |
| O26 | PA6 | O46 | O16 | 119.0° | 120.0° |
| O26 | PA6 | O16 | C6 | 28.4° | 55.0° |
| O26 | PA6 | O36 | H17 | 0.0° | 180.0° |
| O15 | C5 | C4 | C6 | 118.4° | 120.0° |
| O15 | C5 | C4 | H2 | 119.1° | 120.0° |
| O15 | C5 | C6 | H2 | 120.7° | 120.0° |
| O15 | C5 | C4 | O14 | 67.8° | 60.0° |
| O15 | C5 | C4 | C3 | 171.0° | 180.0° |
| O15 | C5 | C6 | O16 | 80.7° | 60.0° |
| O15 | C5 | C6 | C1 | 164.8° | 180.0° |
| O15 | C5 | C4 | H1 | 51.2° | 60.0° |
| O15 | C5 | C6 | H3 | 41.8° | 60.0° |
| O36 | PA6 | O46 | PB6 | 40.8° | 75.0° |
| O36 | PA6 | O46 | O16 | 113.2° | 120.0° |
| O36 | PA6 | O16 | C6 | 98.2° | 65.0° |
| PB6 | O46 | PA6 | O16 | 154.0° | 165.0° |
| O46 | PB6 | O76 | H18 | 119.8° | 60.0° |
| O46 | PB6 | O56 | H19 | 120.4° | 180.0° |
| O56 | PB6 | O46 | PA6 | 151.1° | 160.0° |
| O56 | PB6 | O76 | H18 | 138.3° | 60.0° |
| PA4 | O14 | C4 | C5 | 141.6° | 119.9° |
| PA4 | O14 | C4 | C3 | 96.6° | 120.0° |
| PA4 | O14 | C4 | H1 | 23.2° | 0.0° |
| O14 | PA4 | O44 | H13 | 108.7° | 60.0° |
| O14 | PA4 | O24 | H14 | 116.0° | 180.0° |
| O24 | PA4 | O14 | C4 | 100.7° | 175.0° |
| O24 | PA4 | O44 | H13 | 129.3° | 60.0° |
| O46 | PA6 | O16 | C6 | 150.3° | 175.0° |
| O46 | PA6 | O36 | H17 | 122.0° | 60.0° |
| PA6 | O16 | C6 | C5 | 98.2° | 120.0° |
| PA6 | O16 | C6 | C1 | 139.9° | 120.0° |
| PA6 | O16 | C6 | H3 | 23.9° | 0.0° |
| O16 | PA6 | O36 | H17 | 117.4° | 60.0° |
| O32 | PA2 | O12 | O42 | 119.4° | 120.0° |
| O32 | PA2 | O12 | O22 | 120.0° | 119.9° |
| O32 | PA2 | O12 | C2 | 154.7° | 55.0° |
| O32 | PA2 | O42 | O22 | 136.6° | 120.0° |
| O32 | PA2 | O42 | H9 | 0.0° | 60.0° |
| O32 | PA2 | O22 | H10 | 0.0° | 180.0° |
| C4 | C5 | C6 | H2 | 122.5° | 119.9° |
| C5 | C4 | O14 | C3 | 121.8° | 120.0° |
| C5 | C4 | O14 | H1 | 118.5° | 120.0° |
| C5 | C4 | C3 | H1 | 119.7° | 120.0° |
| C4 | C5 | C6 | O16 | 162.5° | 180.0° |
| C4 | C5 | C6 | C1 | 48.0° | 60.0° |
| C5 | C4 | C3 | O13 | 178.9° | 180.0° |
| C5 | C4 | C3 | C2 | 58.1° | 60.0° |
| C4 | C5 | C6 | H3 | 75.0° | 60.1° |
| C5 | C4 | C3 | H4 | 60.8° | 60.0° |
| C6 | C5 | C4 | O14 | 173.9° | 180.0° |
| C6 | C5 | C4 | C3 | 52.6° | 60.0° |
| C5 | C6 | O16 | C1 | 121.9° | 120.0° |
| C5 | C6 | O16 | H3 | 122.0° | 120.0° |
| C5 | C6 | C1 | H3 | 123.2° | 120.0° |
| C5 | C6 | C1 | O11 | 171.1° | 180.0° |
| C5 | C6 | C1 | C2 | 50.7° | 60.0° |
| C6 | C5 | C4 | H1 | 67.1° | 60.1° |
| C5 | C6 | C1 | H6 | 70.7° | 60.0° |
| O14 | C4 | C3 | H1 | 120.2° | 120.0° |
| O14 | C4 | C3 | O13 | 61.0° | 60.0° |
| O14 | C4 | C3 | C2 | 178.1° | 180.0° |
| O14 | C4 | C5 | H2 | 51.3° | 60.0° |
| O14 | C4 | C3 | H4 | 59.2° | 60.0° |
| C4 | C3 | C2 | O12 | 58.8° | 60.0° |
| C4 | C3 | O13 | C2 | 119.9° | 120.0° |
| C4 | C3 | O13 | H4 | 120.0° | 119.9° |
| C4 | C3 | C2 | H4 | 119.3° | 120.0° |
| C4 | C3 | C2 | C1 | 60.4° | 60.0° |
| C4 | C3 | O13 | PA3 | 144.7° | 120.0° |
| C3 | C4 | C5 | H2 | 69.9° | 60.0° |
| C4 | C3 | C2 | H5 | 179.5° | 179.9° |
| O16 | C6 | C1 | H3 | 116.8° | 120.0° |
| O16 | C6 | C1 | O11 | 68.9° | 60.0° |
| O16 | C6 | C1 | C2 | 170.7° | 180.0° |
| O16 | C6 | C5 | H2 | 40.0° | 60.0° |
| O16 | C6 | C1 | H6 | 49.3° | 60.0° |
| C6 | C1 | C2 | O12 | 66.9° | 60.0° |
| C6 | C1 | C2 | C3 | 55.9° | 60.0° |
| C6 | C1 | O11 | C2 | 121.7° | 120.0° |
| C6 | C1 | O11 | H6 | 117.9° | 120.0° |
| C6 | C1 | O11 | PA1 | 130.0° | 120.1° |
| C6 | C1 | C2 | H6 | 121.1° | 120.0° |
| C1 | C6 | C5 | H2 | 74.5° | 60.0° |
| C6 | C1 | C2 | H5 | 174.3° | 180.0° |
| O12 | PA2 | O42 | O22 | 113.2° | 120.0° |
| PA2 | O12 | C2 | C3 | 116.5° | 120.0° |
| PA2 | O12 | C2 | C1 | 122.7° | 120.1° |
| PA2 | O12 | C2 | H5 | 4.3° | 0.0° |
| O12 | PA2 | O42 | H9 | 110.2° | 180.0° |
| O12 | PA2 | O22 | H10 | 110.8° | 60.0° |
| C2 | O12 | PA2 | O42 | 85.9° | 175.0° |
| C2 | O12 | PA2 | O22 | 34.7° | 65.0° |
| O12 | C2 | C3 | O13 | 60.9° | 60.0° |
| O12 | C2 | C3 | C1 | 119.2° | 120.0° |
| O12 | C2 | C3 | H5 | 121.7° | 119.9° |
| O12 | C2 | C1 | O11 | 51.6° | 60.0° |
| O12 | C2 | C1 | H5 | 118.7° | 120.0° |
| O12 | C2 | C3 | H4 | 178.2° | 180.0° |
| O12 | C2 | C1 | H6 | 172.0° | 180.0° |
| O42 | PA2 | O22 | H10 | 136.4° | 60.0° |
| O22 | PA2 | O42 | H9 | 136.6° | 60.0° |
| O13 | C3 | C2 | H4 | 121.0° | 120.0° |
| O13 | C3 | C2 | C1 | 179.9° | 180.0° |
| C3 | O13 | PA3 | O43 | 141.2° | 55.0° |
| C3 | O13 | PA3 | O23 | 98.8° | 175.0° |
| C3 | O13 | PA3 | O33 | 23.4° | 65.0° |
| O13 | C3 | C4 | H1 | 59.2° | 60.0° |
| O13 | C3 | C2 | H5 | 60.8° | 59.9° |
| C3 | C2 | C1 | O11 | 174.4° | 180.0° |
| C3 | C2 | C1 | H5 | 118.4° | 120.0° |
| C2 | C3 | O13 | PA3 | 95.4° | 120.0° |
| C2 | C3 | C4 | H1 | 61.7° | 60.0° |
| C3 | C2 | C1 | H6 | 65.2° | 60.0° |
| O11 | C1 | C2 | H6 | 120.4° | 120.0° |
| C1 | O11 | PA1 | O41 | 169.5° | 54.9° |
| C1 | O11 | PA1 | O21 | 49.7° | 175.0° |
| C1 | O11 | PA1 | O31 | 69.7° | 65.0° |
| O11 | C1 | C6 | H3 | 47.9° | 60.0° |
| O11 | C1 | C2 | H5 | 67.2° | 60.0° |
| PA1 | O11 | C1 | C2 | 108.3° | 119.9° |
| O11 | PA1 | O41 | O21 | 102.9° | 120.1° |
| O11 | PA1 | O41 | O31 | 98.1° | 120.0° |
| O11 | PA1 | O21 | O31 | 96.9° | 119.9° |
| PA1 | O11 | C1 | H6 | 12.1° | 0.0° |
| O11 | PA1 | O31 | H7 | 101.5° | 60.0° |
| O11 | PA1 | O21 | H8 | 103.8° | 179.9° |
| C2 | C1 | C6 | H3 | 72.5° | 60.0° |
| C1 | C2 | C3 | H4 | 58.9° | 60.0° |
| O13 | PA3 | O43 | O23 | 111.1° | 120.0° |
| O13 | PA3 | O43 | O33 | 111.7° | 120.0° |
| O13 | PA3 | O23 | O33 | 115.5° | 120.0° |
| PA3 | O13 | C3 | H4 | 24.7° | 0.1° |
| O13 | PA3 | O23 | H11 | 108.1° | 180.0° |
| O13 | PA3 | O33 | H12 | 107.8° | 60.0° |
| O41 | PA1 | O21 | O31 | 159.3° | 120.0° |
| O41 | PA1 | O31 | H7 | 0.0° | 180.0° |
| O41 | PA1 | O21 | H8 | 0.0° | 60.0° |
| O43 | PA3 | O23 | O33 | 136.4° | 120.0° |
| O43 | PA3 | O23 | H11 | 0.0° | 60.0° |
| O43 | PA3 | O33 | H12 | 0.0° | 180.0° |
| O23 | PA3 | O33 | H12 | 137.4° | 60.0° |
| O21 | PA1 | O31 | H7 | 158.9° | 60.0° |
| O31 | PA1 | O21 | H8 | 159.3° | 60.0° |
| O33 | PA3 | O23 | H11 | 136.4° | 60.0° |
| H1 | C4 | C5 | H2 | 170.3° | 180.0° |
| H1 | C4 | C3 | H4 | 179.5° | 180.0° |
| H2 | C5 | C6 | H3 | 162.5° | NaN° |
| H3 | C6 | C1 | H6 | 166.1° | 180.0° |
| H4 | C3 | C2 | H5 | 60.2° | 60.1° |
| H5 | C2 | C1 | H6 | 53.2° | 60.0° |
