XID
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O44 | P4 | doub | 1.48Å | 1.59Å | |
| O35 | P5 | doub | 1.48Å | 1.48Å | |
| O25 | P5 | sing | 1.61Å | 1.60Å | |
| O34 | P4 | sing | 1.61Å | 1.58Å | |
| P5 | O45 | sing | 1.61Å | 1.64Å | |
| P5 | O15 | sing | 1.61Å | 1.57Å | |
| P4 | O24 | sing | 1.61Å | 1.48Å | |
| P4 | O14 | sing | 1.61Å | 1.64Å | |
| O15 | C5 | sing | 1.43Å | 1.36Å | |
| O14 | C4 | sing | 1.43Å | 1.44Å | |
| O46 | P6 | doub | 1.48Å | 1.63Å | |
| C5 | C4 | sing | 1.53Å | 1.49Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| O23 | P3 | doub | 1.48Å | 1.51Å | |
| C4 | C3 | sing | 1.53Å | 1.49Å | |
| O26 | P6 | sing | 1.61Å | 1.47Å | |
| P6 | O16 | sing | 1.61Å | 1.63Å | |
| P6 | O36 | sing | 1.61Å | 1.60Å | |
| C6 | O16 | sing | 1.43Å | 1.43Å | |
| C6 | C1 | sing | 1.53Å | 1.56Å | |
| O13 | P3 | sing | 1.61Å | 1.65Å | |
| O13 | C3 | sing | 1.43Å | 1.42Å | |
| P3 | O43 | sing | 1.61Å | 1.60Å | |
| P3 | O33 | sing | 1.61Å | 1.66Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C2 | O12 | sing | 1.43Å | 1.39Å | |
| C1 | O11 | sing | 1.43Å | 1.46Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| O11 | H7 | sing | 0.97Å | 0.95Å | |
| O12 | H8 | sing | 0.97Å | 0.95Å | |
| O24 | H9 | sing | 0.97Å | 0.95Å | |
| O25 | H10 | sing | 0.97Å | 0.95Å | |
| O26 | H11 | sing | 0.97Å | 0.95Å | |
| O33 | H12 | sing | 0.97Å | 0.95Å | |
| O34 | H13 | sing | 0.97Å | 0.95Å | |
| O36 | H14 | sing | 0.97Å | 0.95Å | |
| O43 | H15 | sing | 0.97Å | 0.95Å | |
| O45 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O44 | P4 | O34 | 107.9° | 109.5° |
| O44 | P4 | O24 | 115.9° | 109.5° |
| O44 | P4 | O14 | 106.6° | 109.5° |
| O35 | P5 | O25 | 117.4° | 109.5° |
| O35 | P5 | O45 | 114.1° | 109.5° |
| O35 | P5 | O15 | 102.2° | 109.5° |
| O25 | P5 | O45 | 110.7° | 109.5° |
| O25 | P5 | O15 | 104.7° | 109.5° |
| P5 | O25 | H10 | 109.5° | 114.0° |
| O34 | P4 | O24 | 115.7° | 109.5° |
| O34 | P4 | O14 | 105.2° | 109.5° |
| P4 | O34 | H13 | 109.5° | 114.0° |
| O45 | P5 | O15 | 106.4° | 109.5° |
| P5 | O45 | H16 | 109.5° | 114.0° |
| P5 | O15 | C5 | 126.9° | 123.0° |
| O24 | P4 | O14 | 104.5° | 109.5° |
| P4 | O24 | H9 | 109.5° | 114.0° |
| P4 | O14 | C4 | 124.8° | 123.0° |
| O15 | C5 | C4 | 105.0° | 109.5° |
| O15 | C5 | C6 | 109.1° | 109.5° |
| O15 | C5 | H5 | 112.2° | 109.5° |
| O14 | C4 | C5 | 111.3° | 109.4° |
| O14 | C4 | C3 | 107.6° | 109.5° |
| O14 | C4 | H4 | 109.3° | 109.4° |
| O46 | P6 | O26 | 116.9° | 109.5° |
| O46 | P6 | O16 | 96.8° | 109.5° |
| O46 | P6 | O36 | 113.4° | 109.5° |
| C4 | C5 | C6 | 110.4° | 109.5° |
| C5 | C4 | C3 | 111.2° | 109.5° |
| C5 | C4 | H4 | 108.7° | 109.5° |
| C4 | C5 | H5 | 110.2° | 109.5° |
| C5 | C6 | O16 | 109.4° | 109.5° |
| C5 | C6 | C1 | 112.5° | 109.5° |
| C6 | C5 | H5 | 109.7° | 109.4° |
| C5 | C6 | H6 | 109.3° | 109.5° |
| O23 | P3 | O13 | 114.5° | 109.5° |
| O23 | P3 | O43 | 112.8° | 109.5° |
| O23 | P3 | O33 | 123.8° | 109.4° |
| C4 | C3 | O13 | 106.2° | 109.5° |
| C4 | C3 | C2 | 108.1° | 109.4° |
| C4 | C3 | H3 | 110.1° | 109.5° |
| C3 | C4 | H4 | 108.6° | 109.5° |
| O26 | P6 | O16 | 108.5° | 109.5° |
| O26 | P6 | O36 | 114.0° | 109.5° |
| P6 | O26 | H11 | 109.5° | 114.0° |
| O16 | P6 | O36 | 104.8° | 109.5° |
| P6 | O16 | C6 | 121.8° | 123.0° |
| P6 | O36 | H14 | 109.5° | 114.0° |
| O16 | C6 | C1 | 106.1° | 109.4° |
| O16 | C6 | H6 | 110.7° | 109.4° |
| C6 | C1 | C2 | 108.9° | 109.4° |
| C6 | C1 | O11 | 109.1° | 109.5° |
| C6 | C1 | H1 | 108.6° | 109.4° |
| C1 | C6 | H6 | 108.9° | 109.5° |
| P3 | O13 | C3 | 128.8° | 123.0° |
| O13 | P3 | O43 | 117.1° | 109.5° |
| O13 | P3 | O33 | 78.8° | 109.5° |
| O13 | C3 | C2 | 111.7° | 109.5° |
| O13 | C3 | H3 | 111.2° | 109.4° |
| O43 | P3 | O33 | 106.1° | 109.5° |
| P3 | O43 | H15 | 109.5° | 114.0° |
| P3 | O33 | H12 | 109.5° | 114.0° |
| C3 | C2 | C1 | 107.8° | 109.5° |
| C3 | C2 | O12 | 110.2° | 109.5° |
| C3 | C2 | H2 | 108.9° | 109.5° |
| C2 | C3 | H3 | 109.5° | 109.5° |
| C1 | C2 | O12 | 109.9° | 109.5° |
| C2 | C1 | O11 | 111.6° | 109.5° |
| C2 | C1 | H1 | 108.8° | 109.5° |
| C1 | C2 | H2 | 108.9° | 109.5° |
| O12 | C2 | H2 | 111.0° | 109.4° |
| C2 | O12 | H8 | 109.5° | 114.0° |
| O11 | C1 | H1 | 109.9° | 109.5° |
| C1 | O11 | H7 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O44 | P4 | O34 | O24 | 131.7° | 120.0° |
| O44 | P4 | O34 | O14 | 113.6° | 120.0° |
| O44 | P4 | O24 | O14 | 117.0° | 120.0° |
| O44 | P4 | O14 | C4 | 100.9° | 55.0° |
| O44 | P4 | O24 | H9 | 0.0° | 60.0° |
| O44 | P4 | O34 | H13 | 0.0° | 180.0° |
| O35 | P5 | O25 | O45 | 133.4° | 120.0° |
| O35 | P5 | O25 | O15 | 112.4° | 120.0° |
| O35 | P5 | O45 | O15 | 111.8° | 120.0° |
| O35 | P5 | O15 | C5 | 165.6° | 55.0° |
| O35 | P5 | O25 | H10 | 62.5° | 60.0° |
| O35 | P5 | O45 | H16 | 52.6° | 180.0° |
| O25 | P5 | O45 | O15 | 113.1° | 120.0° |
| O25 | P5 | O15 | C5 | 71.6° | 175.0° |
| O25 | P5 | O45 | H16 | 172.4° | 60.0° |
| O34 | P4 | O24 | O14 | 115.2° | 120.0° |
| O34 | P4 | O14 | C4 | 144.7° | 65.0° |
| O34 | P4 | O24 | H9 | 127.8° | 60.0° |
| O45 | P5 | O15 | C5 | 45.7° | 65.0° |
| O45 | P5 | O25 | H10 | 164.1° | 60.0° |
| P5 | O15 | C5 | C4 | 126.6° | 120.0° |
| P5 | O15 | C5 | C6 | 114.9° | 120.0° |
| P5 | O15 | C5 | H5 | 6.9° | 0.0° |
| O15 | P5 | O25 | H10 | 49.9° | 180.0° |
| O15 | P5 | O45 | H16 | 59.3° | 60.0° |
| O24 | P4 | O14 | C4 | 22.4° | 175.0° |
| O24 | P4 | O34 | H13 | 131.7° | 60.0° |
| P4 | O14 | C4 | C5 | 113.3° | 120.0° |
| P4 | O14 | C4 | C3 | 124.6° | 120.0° |
| P4 | O14 | C4 | H4 | 6.7° | 0.0° |
| O14 | P4 | O24 | H9 | 117.1° | 180.0° |
| O14 | P4 | O34 | H13 | 113.6° | 60.0° |
| O15 | C5 | C4 | O14 | 65.2° | 60.0° |
| O15 | C5 | C4 | C6 | 117.5° | 120.0° |
| O15 | C5 | C4 | H5 | 121.1° | 120.1° |
| O15 | C5 | C6 | H5 | 123.3° | 120.0° |
| O15 | C5 | C4 | C3 | 174.7° | 180.0° |
| O15 | C5 | C6 | O16 | 76.1° | 60.0° |
| O15 | C5 | C6 | C1 | 166.3° | 180.0° |
| O15 | C5 | C4 | H4 | 55.2° | 59.9° |
| O15 | C5 | C6 | H6 | 45.3° | 60.0° |
| O14 | C4 | C5 | C3 | 120.0° | 120.0° |
| O14 | C4 | C5 | H4 | 120.4° | 120.0° |
| O14 | C4 | C5 | C6 | 177.2° | 180.0° |
| O14 | C4 | C3 | H4 | 118.3° | 120.0° |
| O14 | C4 | C3 | O13 | 52.8° | 60.0° |
| O14 | C4 | C3 | C2 | 172.8° | 180.0° |
| O14 | C4 | C3 | H3 | 67.6° | 60.0° |
| O14 | C4 | C5 | H5 | 55.9° | 60.0° |
| O46 | P6 | O26 | O16 | 108.1° | 120.0° |
| O46 | P6 | O26 | O36 | 135.6° | 120.0° |
| O46 | P6 | O16 | O36 | 116.5° | 120.0° |
| O46 | P6 | O16 | C6 | 119.4° | 55.0° |
| O46 | P6 | O26 | H11 | 0.0° | 180.0° |
| O46 | P6 | O36 | H14 | 0.0° | 60.0° |
| C4 | C5 | C6 | H5 | 121.7° | 120.0° |
| C5 | C4 | C3 | H4 | 119.6° | 120.1° |
| C4 | C5 | C6 | O16 | 168.9° | 180.0° |
| C4 | C5 | C6 | C1 | 51.3° | 60.0° |
| C5 | C4 | C3 | O13 | 174.9° | 180.0° |
| C5 | C4 | C3 | C2 | 65.1° | 60.0° |
| C5 | C4 | C3 | H3 | 54.5° | 60.0° |
| C4 | C5 | C6 | H6 | 69.7° | 60.0° |
| C6 | C5 | C4 | C3 | 57.2° | 60.0° |
| C5 | C6 | O16 | P6 | 120.5° | 120.0° |
| C5 | C6 | O16 | C1 | 121.6° | 120.0° |
| C5 | C6 | O16 | H6 | 120.5° | 120.0° |
| C5 | C6 | C1 | H6 | 121.2° | 120.0° |
| C5 | C6 | C1 | C2 | 53.3° | 60.0° |
| C5 | C6 | C1 | O11 | 175.2° | 180.0° |
| C5 | C6 | C1 | H1 | 65.0° | 60.0° |
| C6 | C5 | C4 | H4 | 62.4° | 60.0° |
| O23 | P3 | O13 | O43 | 135.4° | 120.0° |
| O23 | P3 | O13 | O33 | 122.2° | 119.9° |
| O23 | P3 | O13 | C3 | 103.7° | 55.0° |
| O23 | P3 | O43 | O33 | 138.5° | 120.0° |
| O23 | P3 | O33 | H12 | 0.0° | 180.0° |
| O23 | P3 | O43 | H15 | 0.0° | 60.0° |
| C4 | C3 | O13 | P3 | 112.4° | 120.0° |
| C4 | C3 | O13 | C2 | 117.6° | 120.0° |
| C4 | C3 | O13 | H3 | 119.7° | 120.0° |
| C4 | C3 | C2 | H3 | 119.9° | 120.0° |
| C4 | C3 | C2 | C1 | 65.8° | 60.0° |
| C4 | C3 | C2 | O12 | 174.2° | 180.0° |
| C4 | C3 | C2 | H2 | 52.3° | 60.0° |
| C3 | C4 | C5 | H5 | 64.1° | 59.9° |
| O26 | P6 | O16 | O36 | 122.1° | 120.0° |
| O26 | P6 | O16 | C6 | 2.0° | 64.9° |
| O26 | P6 | O36 | H14 | 137.2° | 60.0° |
| P6 | O16 | C6 | C1 | 117.9° | 120.0° |
| P6 | O16 | C6 | H6 | 0.1° | 0.1° |
| O16 | P6 | O26 | H11 | 108.1° | 60.1° |
| O16 | P6 | O36 | H14 | 104.4° | 180.0° |
| O36 | P6 | O16 | C6 | 124.1° | 175.1° |
| O36 | P6 | O26 | H11 | 135.6° | 59.9° |
| O16 | C6 | C1 | H6 | 119.2° | 119.9° |
| O16 | C6 | C1 | C2 | 172.9° | 180.0° |
| O16 | C6 | C1 | O11 | 65.2° | 60.0° |
| O16 | C6 | C1 | H1 | 54.5° | 60.0° |
| O16 | C6 | C5 | H5 | 47.3° | 60.0° |
| C6 | C1 | C2 | C3 | 59.5° | 60.0° |
| C6 | C1 | C2 | O11 | 120.4° | 120.0° |
| C6 | C1 | C2 | H1 | 118.2° | 120.0° |
| C6 | C1 | C2 | O12 | 179.7° | 180.0° |
| C6 | C1 | O11 | H1 | 118.9° | 120.0° |
| C6 | C1 | C2 | H2 | 58.5° | 60.0° |
| C1 | C6 | C5 | H5 | 70.4° | 60.0° |
| C6 | C1 | O11 | H7 | 180.0° | 180.0° |
| O13 | P3 | O43 | O33 | 85.4° | 120.0° |
| P3 | O13 | C3 | C2 | 129.9° | 120.0° |
| P3 | O13 | C3 | H3 | 7.3° | 0.0° |
| O13 | P3 | O33 | H12 | 112.1° | 60.1° |
| O13 | P3 | O43 | H15 | 136.1° | 180.0° |
| C3 | O13 | P3 | O43 | 31.6° | 175.0° |
| C3 | O13 | P3 | O33 | 134.1° | 65.0° |
| O13 | C3 | C2 | H3 | 123.6° | 120.0° |
| O13 | C3 | C2 | C1 | 177.7° | 180.0° |
| O13 | C3 | C2 | O12 | 57.8° | 60.0° |
| O13 | C3 | C2 | H2 | 64.2° | 60.0° |
| O13 | C3 | C4 | H4 | 65.5° | 60.0° |
| O43 | P3 | O33 | H12 | 132.7° | 60.0° |
| O33 | P3 | O43 | H15 | 138.5° | 60.0° |
| C3 | C2 | C1 | O12 | 120.2° | 120.0° |
| C3 | C2 | C1 | H2 | 118.1° | 120.0° |
| C3 | C2 | O12 | H2 | 120.8° | 120.0° |
| C3 | C2 | C1 | O11 | 179.9° | 180.0° |
| C3 | C2 | C1 | H1 | 58.6° | 60.0° |
| C2 | C3 | C4 | H4 | 54.5° | 60.1° |
| C3 | C2 | O12 | H8 | 180.0° | 180.0° |
| C1 | C2 | O12 | H2 | 120.5° | 120.0° |
| C2 | C1 | O11 | H1 | 120.8° | 120.1° |
| C1 | C2 | C3 | H3 | 54.1° | 60.0° |
| C2 | C1 | C6 | H6 | 68.0° | 60.0° |
| C2 | C1 | O11 | H7 | 59.7° | 60.0° |
| C1 | C2 | O12 | H8 | 61.3° | 60.0° |
| O12 | C2 | C1 | O11 | 59.9° | 60.0° |
| O12 | C2 | C1 | H1 | 61.5° | 60.0° |
| O12 | C2 | C3 | H3 | 65.8° | 60.0° |
| O11 | C1 | C2 | H2 | 61.9° | 59.9° |
| O11 | C1 | C6 | H6 | 53.9° | 60.0° |
| H1 | C1 | C2 | H2 | 176.7° | 180.0° |
| H1 | C1 | C6 | H6 | 173.7° | 180.0° |
| H1 | C1 | O11 | H7 | 61.1° | 60.0° |
| H2 | C2 | C3 | H3 | 172.2° | 180.0° |
| H2 | C2 | O12 | H8 | 59.2° | 60.0° |
| H3 | C3 | C4 | H4 | 174.1° | 179.9° |
| H4 | C4 | C5 | H5 | 176.3° | 180.0° |
| H5 | C5 | C6 | H6 | 168.6° | 180.0° |
