69I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O03 | P1 | doub | 1.48Å | 1.51Å | |
| P1 | O02 | sing | 1.61Å | 1.51Å | |
| P1 | O04 | sing | 1.61Å | 1.52Å | |
| P1 | O01 | sing | 1.61Å | 1.62Å | |
| O01 | C01 | sing | 1.43Å | 1.44Å | |
| O6 | C6 | sing | 1.43Å | 1.42Å | |
| C01 | C1 | sing | 1.53Å | 1.50Å | |
| O5 | C1 | sing | 1.43Å | 1.44Å | |
| O5 | C5 | sing | 1.43Å | 1.43Å | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C2 | O2 | sing | 1.43Å | 1.42Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C4 | O09 | sing | 1.43Å | 1.44Å | |
| C3 | O08 | sing | 1.43Å | 1.44Å | |
| O09 | P4 | sing | 1.61Å | 1.63Å | |
| O12 | P4 | doub | 1.48Å | 1.51Å | |
| O11 | P4 | sing | 1.61Å | 1.51Å | |
| P4 | O10 | sing | 1.61Å | 1.51Å | |
| O08 | P3 | sing | 1.61Å | 1.62Å | |
| O05 | P3 | doub | 1.48Å | 1.52Å | |
| P3 | O06 | sing | 1.61Å | 1.52Å | |
| P3 | O07 | sing | 1.61Å | 1.51Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| 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 | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| O11 | H8 | sing | 0.97Å | 0.95Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| O04 | H11 | sing | 0.97Å | 0.95Å | |
| O06 | H12 | sing | 0.97Å | 0.95Å | |
| O10 | H13 | sing | 0.97Å | 0.95Å | |
| O02 | H14 | sing | 0.97Å | 0.95Å | |
| O07 | H15 | sing | 0.97Å | 0.95Å | |
| O2 | H16 | sing | 0.97Å | 0.95Å | |
| O6 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O03 | P1 | O02 | 112.9° | 109.5° |
| O03 | P1 | O04 | 112.9° | 109.5° |
| O03 | P1 | O01 | 104.7° | 109.4° |
| O02 | P1 | O04 | 113.1° | 109.5° |
| O02 | P1 | O01 | 105.6° | 109.5° |
| P1 | O02 | H14 | 109.5° | 114.0° |
| O04 | P1 | O01 | 106.7° | 109.5° |
| P1 | O04 | H11 | 109.5° | 113.9° |
| P1 | O01 | C01 | 118.3° | 123.0° |
| O01 | C01 | C1 | 107.7° | 109.4° |
| O01 | C01 | H9 | 109.9° | 109.5° |
| O01 | C01 | H10 | 109.9° | 109.5° |
| O6 | C6 | C5 | 110.6° | 109.5° |
| O6 | C6 | H5 | 109.2° | 109.5° |
| O6 | C6 | H6 | 109.2° | 109.5° |
| C6 | O6 | H17 | 109.5° | 114.0° |
| C01 | C1 | O5 | 107.4° | 109.5° |
| C01 | C1 | C2 | 111.8° | 109.5° |
| C01 | C1 | H7 | 109.1° | 109.5° |
| C1 | C01 | H9 | 109.9° | 109.4° |
| C1 | C01 | H10 | 109.9° | 109.4° |
| C1 | O5 | C5 | 111.8° | 114.1° |
| O5 | C1 | C2 | 109.9° | 109.4° |
| O5 | C1 | H7 | 110.0° | 109.5° |
| O5 | C5 | C6 | 106.8° | 109.5° |
| O5 | C5 | C4 | 108.8° | 109.4° |
| O5 | C5 | H4 | 109.7° | 109.5° |
| C6 | C5 | C4 | 114.4° | 109.5° |
| C6 | C5 | H4 | 108.6° | 109.5° |
| C5 | C6 | H5 | 109.2° | 109.4° |
| C5 | C6 | H6 | 109.2° | 109.4° |
| C1 | C2 | O2 | 109.2° | 109.5° |
| C1 | C2 | C3 | 109.0° | 109.2° |
| C1 | C2 | H1 | 109.0° | 109.6° |
| C2 | C1 | H7 | 108.8° | 109.4° |
| C5 | C4 | C3 | 109.5° | 109.2° |
| C5 | C4 | O09 | 110.2° | 109.5° |
| C5 | C4 | H3 | 108.9° | 109.6° |
| C4 | C5 | H4 | 108.5° | 109.5° |
| O2 | C2 | C3 | 110.2° | 109.5° |
| O2 | C2 | H1 | 110.4° | 109.5° |
| C2 | O2 | H16 | 109.5° | 113.9° |
| C2 | C3 | C4 | 111.5° | 109.0° |
| C2 | C3 | O08 | 108.5° | 109.5° |
| C3 | C2 | H1 | 109.0° | 109.5° |
| C2 | C3 | H2 | 108.9° | 109.5° |
| C3 | C4 | O09 | 109.4° | 109.5° |
| C4 | C3 | O08 | 109.1° | 109.6° |
| C4 | C3 | H2 | 108.9° | 109.7° |
| C3 | C4 | H3 | 108.9° | 109.5° |
| C4 | O09 | P4 | 131.7° | 123.0° |
| O09 | C4 | H3 | 110.0° | 109.5° |
| C3 | O08 | P3 | 130.5° | 123.0° |
| O08 | C3 | H2 | 110.0° | 109.6° |
| O09 | P4 | O12 | 102.4° | 109.5° |
| O09 | P4 | O11 | 107.4° | 109.5° |
| O09 | P4 | O10 | 107.6° | 109.5° |
| O12 | P4 | O11 | 113.0° | 109.4° |
| O12 | P4 | O10 | 112.6° | 109.5° |
| O11 | P4 | O10 | 113.0° | 109.4° |
| P4 | O11 | H8 | 109.5° | 114.1° |
| P4 | O10 | H13 | 109.5° | 114.0° |
| O08 | P3 | O05 | 103.5° | 109.5° |
| O08 | P3 | O06 | 107.2° | 109.5° |
| O08 | P3 | O07 | 105.1° | 109.5° |
| O05 | P3 | O06 | 112.8° | 109.5° |
| O05 | P3 | O07 | 114.1° | 109.5° |
| O06 | P3 | O07 | 113.1° | 109.5° |
| P3 | O06 | H12 | 109.5° | 114.0° |
| P3 | O07 | H15 | 109.5° | 114.0° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H9 | C01 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O03 | P1 | O02 | O04 | 129.7° | 120.0° |
| O03 | P1 | O02 | O01 | 113.9° | 120.0° |
| O03 | P1 | O04 | O01 | 114.5° | 120.0° |
| O03 | P1 | O01 | C01 | 176.4° | 55.0° |
| O03 | P1 | O04 | H11 | 0.0° | 60.0° |
| O03 | P1 | O02 | H14 | 0.0° | 180.0° |
| O02 | P1 | O04 | O01 | 115.7° | 120.0° |
| O02 | P1 | O01 | C01 | 56.9° | 65.0° |
| O02 | P1 | O04 | H11 | 129.8° | 60.0° |
| O04 | P1 | O01 | C01 | 63.7° | 175.0° |
| O04 | P1 | O02 | H14 | 129.8° | 60.0° |
| P1 | O01 | C01 | C1 | 168.4° | 180.0° |
| P1 | O01 | C01 | H9 | 48.6° | 60.1° |
| P1 | O01 | C01 | H10 | 71.9° | 60.0° |
| O01 | P1 | O04 | H11 | 114.5° | 180.0° |
| O01 | P1 | O02 | H14 | 113.9° | 60.0° |
| O01 | C01 | C1 | H9 | 119.7° | 120.0° |
| O01 | C01 | C1 | H10 | 119.7° | 120.0° |
| O01 | C01 | C1 | O5 | 50.3° | 65.1° |
| O01 | C01 | C1 | C2 | 170.9° | 175.0° |
| O01 | C01 | C1 | H7 | 68.8° | 55.0° |
| O01 | C01 | H9 | H10 | 120.8° | 120.1° |
| O6 | C6 | C5 | O5 | 75.6° | 65.1° |
| O6 | C6 | C5 | H5 | 120.2° | 120.0° |
| O6 | C6 | C5 | H6 | 120.2° | 120.0° |
| O6 | C6 | C5 | C4 | 164.0° | 175.0° |
| O6 | C6 | C5 | H4 | 42.6° | 55.0° |
| O6 | C6 | H5 | H6 | 119.5° | 120.1° |
| C01 | C1 | O5 | C2 | 121.8° | 120.0° |
| C01 | C1 | O5 | H7 | 118.6° | 120.1° |
| C01 | C1 | O5 | C5 | 174.1° | 178.8° |
| C01 | C1 | C2 | H7 | 120.5° | 120.0° |
| C01 | C1 | C2 | O2 | 63.8° | 62.5° |
| C01 | C1 | C2 | C3 | 175.7° | 177.6° |
| C01 | C1 | C2 | H1 | 56.8° | 57.7° |
| C1 | C01 | H9 | H10 | 120.8° | 120.0° |
| C1 | O5 | C5 | C6 | 171.7° | 178.8° |
| O5 | C1 | C2 | H7 | 120.4° | 120.0° |
| C1 | O5 | C5 | C4 | 64.3° | 61.2° |
| O5 | C1 | C2 | O2 | 177.0° | 177.5° |
| O5 | C1 | C2 | C3 | 56.6° | 57.6° |
| O5 | C1 | C2 | H1 | 62.3° | 62.3° |
| C1 | O5 | C5 | H4 | 54.2° | 58.8° |
| O5 | C1 | C01 | H9 | 170.0° | 54.9° |
| O5 | C1 | C01 | H10 | 69.4° | 174.9° |
| O5 | C5 | C6 | C4 | 120.4° | 119.9° |
| O5 | C5 | C6 | H4 | 118.2° | 120.1° |
| C5 | O5 | C1 | C2 | 64.1° | 61.2° |
| O5 | C5 | C4 | H4 | 119.3° | 120.0° |
| O5 | C5 | C4 | C3 | 57.9° | 57.6° |
| O5 | C5 | C4 | O09 | 178.2° | 177.5° |
| O5 | C5 | C4 | H3 | 61.1° | 62.4° |
| O5 | C5 | C6 | H5 | 44.6° | 174.9° |
| O5 | C5 | C6 | H6 | 164.2° | 54.9° |
| C5 | O5 | C1 | H7 | 55.6° | 58.7° |
| C6 | C5 | C4 | H4 | 121.4° | 120.0° |
| C6 | C5 | C4 | C3 | 177.2° | 177.6° |
| C6 | C5 | C4 | O09 | 62.5° | 62.5° |
| C6 | C5 | C4 | H3 | 58.2° | 57.6° |
| C5 | C6 | H5 | H6 | 119.4° | 120.0° |
| C5 | C6 | O6 | H17 | 180.0° | 180.0° |
| C1 | C2 | O2 | C3 | 119.7° | 119.7° |
| C1 | C2 | O2 | H1 | 119.7° | 120.2° |
| C1 | C2 | C3 | H1 | 118.9° | 120.0° |
| C1 | C2 | C3 | C4 | 52.9° | 57.0° |
| C1 | C2 | C3 | O08 | 173.1° | 176.9° |
| C1 | C2 | C3 | H2 | 67.2° | 63.0° |
| C2 | C1 | C01 | H9 | 69.4° | 65.0° |
| C2 | C1 | C01 | H10 | 51.1° | 55.0° |
| C1 | C2 | O2 | H16 | 148.0° | 60.3° |
| C5 | C4 | C3 | C2 | 53.9° | 57.0° |
| C5 | C4 | C3 | O09 | 120.8° | 119.9° |
| C5 | C4 | C3 | H3 | 119.0° | 120.0° |
| C5 | C4 | O09 | H3 | 120.0° | 120.2° |
| C5 | C4 | C3 | O08 | 173.7° | 176.8° |
| C5 | C4 | O09 | P4 | 110.5° | 120.3° |
| C5 | C4 | C3 | H2 | 66.2° | 62.9° |
| C4 | C5 | C6 | H5 | 75.8° | 55.0° |
| C4 | C5 | C6 | H6 | 43.8° | 65.0° |
| O2 | C2 | C3 | H1 | 121.3° | 120.1° |
| O2 | C2 | C3 | C4 | 172.7° | 176.9° |
| O2 | C2 | C3 | O08 | 67.1° | 63.2° |
| O2 | C2 | C3 | H2 | 52.6° | 56.9° |
| O2 | C2 | C1 | H7 | 56.6° | 57.5° |
| C2 | C3 | C4 | O08 | 119.8° | 119.9° |
| C2 | C3 | C4 | H2 | 120.1° | 119.9° |
| C2 | C3 | C4 | O09 | 174.7° | 176.9° |
| C2 | C3 | O08 | H2 | 119.0° | 120.1° |
| C2 | C3 | O08 | P3 | 99.4° | 120.0° |
| C2 | C3 | C4 | H3 | 65.1° | 63.0° |
| C3 | C2 | C1 | H7 | 63.8° | 62.4° |
| C3 | C2 | O2 | H16 | 28.2° | 180.0° |
| C3 | C4 | O09 | H3 | 119.6° | 120.1° |
| C4 | C3 | O08 | H2 | 119.4° | 120.3° |
| C3 | C4 | O09 | P4 | 129.1° | 120.0° |
| C4 | C3 | O08 | P3 | 139.0° | 120.4° |
| C4 | C3 | C2 | H1 | 66.0° | 63.0° |
| C3 | C4 | C5 | H4 | 61.4° | 62.4° |
| O09 | C4 | C3 | O08 | 65.5° | 63.3° |
| C4 | O09 | P4 | O12 | 28.0° | 55.0° |
| C4 | O09 | P4 | O11 | 147.3° | 175.0° |
| C4 | O09 | P4 | O10 | 90.8° | 65.0° |
| O09 | C4 | C3 | H2 | 54.6° | 57.0° |
| O09 | C4 | C5 | H4 | 58.9° | 57.5° |
| C3 | O08 | P3 | O05 | 55.8° | 55.1° |
| C3 | O08 | P3 | O06 | 63.6° | 175.0° |
| C3 | O08 | P3 | O07 | 175.8° | 65.0° |
| O08 | C3 | C2 | H1 | 54.2° | 56.9° |
| O08 | C3 | C4 | H3 | 54.8° | 56.8° |
| O09 | P4 | O12 | O11 | 115.3° | 120.0° |
| O09 | P4 | O12 | O10 | 115.2° | 120.0° |
| O09 | P4 | O11 | O10 | 118.5° | 120.0° |
| P4 | O09 | C4 | H3 | 9.6° | 0.1° |
| O09 | P4 | O11 | H8 | 112.2° | 180.0° |
| O09 | P4 | O10 | H13 | 112.0° | 59.9° |
| O12 | P4 | O11 | O10 | 129.3° | 119.9° |
| O12 | P4 | O11 | H8 | 0.0° | 60.0° |
| O12 | P4 | O10 | H13 | 0.0° | 180.0° |
| O11 | P4 | O10 | H13 | 129.5° | 60.1° |
| O10 | P4 | O11 | H8 | 129.3° | 60.0° |
| O08 | P3 | O05 | O06 | 115.6° | 120.0° |
| O08 | P3 | O05 | O07 | 113.6° | 120.0° |
| O08 | P3 | O06 | O07 | 115.4° | 120.0° |
| P3 | O08 | C3 | H2 | 19.6° | 0.1° |
| O08 | P3 | O06 | H12 | 113.3° | 180.0° |
| O08 | P3 | O07 | H15 | 112.7° | 60.0° |
| O05 | P3 | O06 | O07 | 131.3° | 120.0° |
| O05 | P3 | O06 | H12 | 0.0° | 60.0° |
| O05 | P3 | O07 | H15 | 0.0° | 180.0° |
| O06 | P3 | O07 | H15 | 130.7° | 60.0° |
| O07 | P3 | O06 | H12 | 131.3° | 60.0° |
| H1 | C2 | C3 | H2 | 173.9° | 177.0° |
| H1 | C2 | C1 | H7 | 177.3° | 177.7° |
| H1 | C2 | O2 | H16 | 92.3° | 59.9° |
| H2 | C3 | C4 | H3 | 174.8° | 177.1° |
| H3 | C4 | C5 | H4 | 179.6° | 177.6° |
| H4 | C5 | C6 | H5 | 162.8° | 65.0° |
| H4 | C5 | C6 | H6 | 77.6° | 175.0° |
| H5 | C6 | O6 | H17 | 59.8° | 60.0° |
| H6 | C6 | O6 | H17 | 59.9° | 60.0° |
| H7 | C1 | C01 | H9 | 50.9° | 175.0° |
| H7 | C1 | C01 | H10 | 171.4° | 65.0° |
