46I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O18 | P6 | doub | 1.48Å | 1.52Å | |
| O04 | P1 | doub | 1.48Å | 1.51Å | |
| P6 | O16 | sing | 1.61Å | 1.52Å | |
| P6 | O17 | sing | 1.61Å | 1.51Å | |
| P6 | O6 | sing | 1.61Å | 1.62Å | |
| O03 | P1 | sing | 1.61Å | 1.51Å | |
| P1 | O02 | sing | 1.61Å | 1.51Å | |
| P1 | O01 | sing | 1.61Å | 1.62Å | |
| O6 | C6 | sing | 1.43Å | 1.44Å | |
| O01 | C1 | sing | 1.43Å | 1.35Å | |
| O5 | C1 | sing | 1.43Å | 1.42Å | |
| O5 | C5 | sing | 1.43Å | 1.44Å | |
| C6 | C5 | sing | 1.53Å | 1.50Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C5 | C4 | sing | 1.53Å | 1.51Å | |
| C2 | O2 | sing | 1.43Å | 1.42Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C4 | C3 | sing | 1.53Å | 1.50Å | |
| C4 | O09 | sing | 1.43Å | 1.43Å | |
| C3 | O08 | sing | 1.43Å | 1.44Å | |
| O09 | P4 | sing | 1.61Å | 1.62Å | |
| O10 | P4 | doub | 1.48Å | 1.52Å | |
| P4 | O11 | sing | 1.61Å | 1.51Å | |
| P4 | O12 | sing | 1.61Å | 1.52Å | |
| O08 | P3 | sing | 1.61Å | 1.61Å | |
| O06 | P3 | doub | 1.48Å | 1.52Å | |
| O07 | P3 | sing | 1.61Å | 1.51Å | |
| P3 | O05 | sing | 1.61Å | 1.51Å | |
| 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 | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| O2 | H8 | sing | 0.97Å | 0.95Å | |
| O03 | H9 | sing | 0.97Å | 0.95Å | |
| O02 | H10 | sing | 0.97Å | 0.95Å | |
| O11 | H11 | sing | 0.97Å | 0.95Å | |
| O12 | H12 | sing | 0.97Å | 0.95Å | |
| O05 | H13 | sing | 0.97Å | 0.95Å | |
| O07 | H14 | sing | 0.97Å | 0.95Å | |
| O16 | H15 | sing | 0.97Å | 0.95Å | |
| O17 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O18 | P6 | O16 | 112.8° | 109.4° |
| O18 | P6 | O17 | 113.7° | 109.5° |
| O18 | P6 | O6 | 104.0° | 109.5° |
| O04 | P1 | O03 | 112.8° | 109.5° |
| O04 | P1 | O02 | 113.6° | 109.4° |
| O04 | P1 | O01 | 101.9° | 109.5° |
| O16 | P6 | O17 | 111.9° | 109.5° |
| O16 | P6 | O6 | 108.1° | 109.5° |
| P6 | O16 | H15 | 109.5° | 114.0° |
| O17 | P6 | O6 | 105.6° | 109.5° |
| P6 | O17 | H16 | 109.5° | 114.0° |
| P6 | O6 | C6 | 117.1° | 123.0° |
| O03 | P1 | O02 | 113.1° | 109.5° |
| O03 | P1 | O01 | 111.3° | 109.5° |
| P1 | O03 | H9 | 109.5° | 114.0° |
| O02 | P1 | O01 | 103.1° | 109.5° |
| P1 | O02 | H10 | 109.5° | 114.0° |
| P1 | O01 | C1 | 129.7° | 123.0° |
| O6 | C6 | C5 | 104.8° | 109.5° |
| O6 | C6 | H6 | 110.7° | 109.5° |
| O6 | C6 | H7 | 110.6° | 109.5° |
| O01 | C1 | O5 | 106.2° | 109.5° |
| O01 | C1 | C2 | 111.8° | 109.5° |
| O01 | C1 | H1 | 110.3° | 109.5° |
| C1 | O5 | C5 | 112.4° | 114.1° |
| O5 | C1 | C2 | 111.4° | 109.4° |
| O5 | C1 | H1 | 109.2° | 109.4° |
| O5 | C5 | C6 | 107.0° | 109.5° |
| O5 | C5 | C4 | 107.9° | 109.5° |
| O5 | C5 | H5 | 110.2° | 109.5° |
| C6 | C5 | C4 | 113.3° | 109.5° |
| C6 | C5 | H5 | 109.3° | 109.5° |
| C5 | C6 | H6 | 110.6° | 109.5° |
| C5 | C6 | H7 | 110.7° | 109.4° |
| C1 | C2 | O2 | 110.0° | 109.5° |
| C1 | C2 | C3 | 108.8° | 109.2° |
| C2 | C1 | H1 | 107.9° | 109.5° |
| C1 | C2 | H2 | 108.5° | 109.6° |
| C5 | C4 | C3 | 107.4° | 109.2° |
| C5 | C4 | O09 | 111.1° | 109.6° |
| C5 | C4 | H4 | 109.4° | 109.6° |
| C4 | C5 | H5 | 109.1° | 109.5° |
| O2 | C2 | C3 | 111.2° | 109.5° |
| O2 | C2 | H2 | 109.9° | 109.5° |
| C2 | O2 | H8 | 109.5° | 114.0° |
| C2 | C3 | C4 | 107.0° | 109.1° |
| C2 | C3 | O08 | 111.8° | 109.6° |
| C3 | C2 | H2 | 108.5° | 109.5° |
| C2 | C3 | H3 | 109.3° | 109.5° |
| C3 | C4 | O09 | 108.8° | 109.5° |
| C4 | C3 | O08 | 108.6° | 109.6° |
| C4 | C3 | H3 | 109.5° | 109.6° |
| C3 | C4 | H4 | 109.6° | 109.5° |
| C4 | O09 | P4 | 151.8° | 123.0° |
| O09 | C4 | H4 | 110.6° | 109.5° |
| C3 | O08 | P3 | 136.8° | 123.0° |
| O08 | C3 | H3 | 110.5° | 109.5° |
| O09 | P4 | O10 | 108.3° | 109.5° |
| O09 | P4 | O11 | 100.7° | 109.5° |
| O09 | P4 | O12 | 104.7° | 109.5° |
| O10 | P4 | O11 | 114.0° | 109.5° |
| O10 | P4 | O12 | 113.3° | 109.4° |
| O11 | P4 | O12 | 114.3° | 109.5° |
| P4 | O11 | H11 | 109.5° | 114.0° |
| P4 | O12 | H12 | 109.5° | 114.0° |
| O08 | P3 | O06 | 99.1° | 109.5° |
| O08 | P3 | O07 | 105.4° | 109.5° |
| O08 | P3 | O05 | 110.0° | 109.5° |
| O06 | P3 | O07 | 113.1° | 109.5° |
| O06 | P3 | O05 | 114.3° | 109.4° |
| O07 | P3 | O05 | 113.6° | 109.5° |
| P3 | O07 | H14 | 109.5° | 114.0° |
| P3 | O05 | H13 | 109.5° | 114.0° |
| H6 | C6 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O18 | P6 | O16 | O17 | 129.7° | 120.0° |
| O18 | P6 | O16 | O6 | 114.4° | 120.0° |
| O18 | P6 | O17 | O6 | 113.4° | 120.0° |
| O18 | P6 | O6 | C6 | 173.3° | 55.0° |
| O18 | P6 | O16 | H15 | 0.0° | 180.0° |
| O18 | P6 | O17 | H16 | 0.0° | 60.0° |
| O04 | P1 | O03 | O02 | 130.6° | 119.9° |
| O04 | P1 | O03 | O01 | 113.8° | 120.0° |
| O04 | P1 | O02 | O01 | 109.5° | 120.0° |
| O04 | P1 | O01 | C1 | 57.3° | 55.0° |
| O04 | P1 | O03 | H9 | 0.0° | 59.9° |
| O04 | P1 | O02 | H10 | 0.0° | 180.0° |
| O16 | P6 | O17 | O6 | 117.4° | 120.0° |
| O16 | P6 | O6 | C6 | 53.2° | 65.0° |
| O16 | P6 | O17 | H16 | 129.2° | 59.9° |
| O17 | P6 | O6 | C6 | 66.7° | 175.0° |
| O17 | P6 | O16 | H15 | 129.7° | 60.0° |
| P6 | O6 | C6 | C5 | 101.7° | 180.0° |
| P6 | O6 | C6 | H6 | 139.0° | 60.0° |
| P6 | O6 | C6 | H7 | 17.5° | 60.0° |
| O6 | P6 | O16 | H15 | 114.4° | 60.0° |
| O6 | P6 | O17 | H16 | 113.4° | 180.0° |
| O03 | P1 | O02 | O01 | 120.4° | 120.0° |
| O03 | P1 | O01 | C1 | 177.8° | 175.0° |
| O03 | P1 | O02 | H10 | 130.2° | 60.1° |
| O02 | P1 | O01 | C1 | 60.7° | 65.0° |
| O02 | P1 | O03 | H9 | 130.6° | 60.0° |
| P1 | O01 | C1 | O5 | 89.2° | 90.1° |
| P1 | O01 | C1 | C2 | 149.1° | 150.0° |
| P1 | O01 | C1 | H1 | 29.0° | 29.9° |
| O01 | P1 | O03 | H9 | 113.8° | 180.0° |
| O01 | P1 | O02 | H10 | 109.5° | 60.0° |
| O6 | C6 | C5 | O5 | 60.6° | 65.0° |
| O6 | C6 | C5 | H6 | 119.3° | 120.0° |
| O6 | C6 | C5 | H7 | 119.3° | 120.0° |
| O6 | C6 | C5 | C4 | 179.3° | 175.0° |
| O6 | C6 | C5 | H5 | 58.7° | 55.0° |
| O6 | C6 | H6 | H7 | 122.2° | 120.0° |
| O01 | C1 | O5 | C2 | 121.9° | 120.0° |
| O01 | C1 | O5 | H1 | 118.9° | 120.0° |
| O01 | C1 | O5 | C5 | 179.6° | 178.9° |
| O01 | C1 | C2 | H1 | 121.5° | 120.1° |
| O01 | C1 | C2 | O2 | 64.1° | 62.5° |
| O01 | C1 | C2 | C3 | 174.0° | 177.6° |
| O01 | C1 | C2 | H2 | 56.1° | 57.7° |
| C1 | O5 | C5 | C6 | 175.7° | 178.8° |
| O5 | C1 | C2 | H1 | 119.9° | 120.0° |
| C1 | O5 | C5 | C4 | 62.1° | 61.2° |
| O5 | C1 | C2 | O2 | 177.3° | 177.5° |
| O5 | C1 | C2 | C3 | 55.3° | 57.6° |
| O5 | C1 | C2 | H2 | 62.5° | 62.3° |
| C1 | O5 | C5 | H5 | 57.0° | 58.8° |
| O5 | C5 | C6 | C4 | 118.7° | 120.0° |
| O5 | C5 | C6 | H5 | 119.3° | 120.0° |
| C5 | O5 | C1 | C2 | 57.7° | 61.2° |
| O5 | C5 | C4 | H5 | 119.7° | 120.0° |
| O5 | C5 | C4 | C3 | 65.2° | 57.6° |
| O5 | C5 | C4 | O09 | 176.0° | 177.5° |
| C5 | O5 | C1 | H1 | 61.4° | 58.9° |
| O5 | C5 | C4 | H4 | 53.6° | 62.3° |
| O5 | C5 | C6 | H6 | 58.7° | 175.0° |
| O5 | C5 | C6 | H7 | 179.8° | 54.9° |
| C6 | C5 | C4 | H5 | 122.1° | 120.0° |
| C6 | C5 | C4 | C3 | 176.6° | 177.6° |
| C6 | C5 | C4 | O09 | 57.8° | 62.5° |
| C6 | C5 | C4 | H4 | 64.6° | 57.8° |
| C5 | C6 | H6 | H7 | 122.2° | 120.0° |
| C1 | C2 | O2 | C3 | 120.6° | 119.7° |
| C1 | C2 | O2 | H2 | 119.3° | 120.2° |
| C1 | C2 | C3 | H2 | 117.8° | 119.9° |
| C1 | C2 | C3 | C4 | 58.9° | 57.0° |
| C1 | C2 | C3 | O08 | 177.7° | 176.9° |
| C1 | C2 | C3 | H3 | 59.7° | 63.0° |
| C1 | C2 | O2 | H8 | 148.3° | 60.0° |
| C5 | C4 | C3 | C2 | 64.4° | 56.9° |
| C5 | C4 | C3 | O09 | 120.3° | 119.9° |
| C5 | C4 | C3 | H4 | 118.7° | 119.9° |
| C5 | C4 | O09 | H4 | 121.7° | 120.3° |
| C5 | C4 | C3 | O08 | 174.8° | 176.8° |
| C5 | C4 | O09 | P4 | 137.6° | 120.3° |
| C5 | C4 | C3 | H3 | 54.1° | 63.0° |
| C4 | C5 | C6 | H6 | 60.1° | 54.9° |
| C4 | C5 | C6 | H7 | 61.4° | 65.1° |
| O2 | C2 | C3 | H2 | 120.9° | 120.1° |
| O2 | C2 | C3 | C4 | 179.9° | 176.9° |
| O2 | C2 | C3 | O08 | 61.1° | 63.2° |
| O2 | C2 | C1 | H1 | 57.4° | 57.6° |
| O2 | C2 | C3 | H3 | 61.6° | 57.0° |
| C2 | C3 | C4 | O08 | 120.8° | 119.9° |
| C2 | C3 | C4 | H3 | 118.4° | 119.9° |
| C2 | C3 | C4 | O09 | 175.4° | 176.9° |
| C2 | C3 | O08 | H3 | 122.0° | 120.2° |
| C2 | C3 | O08 | P3 | 93.8° | 120.0° |
| C3 | C2 | C1 | H1 | 64.6° | 62.4° |
| C2 | C3 | C4 | H4 | 54.3° | 63.0° |
| C3 | C2 | O2 | H8 | 27.8° | 179.7° |
| C3 | C4 | O09 | H4 | 120.4° | 120.0° |
| C4 | C3 | O08 | H3 | 120.2° | 120.2° |
| C3 | C4 | O09 | P4 | 104.5° | 120.0° |
| C4 | C3 | O08 | P3 | 148.3° | 120.4° |
| C4 | C3 | C2 | H2 | 59.0° | 63.0° |
| C3 | C4 | C5 | H5 | 54.5° | 62.4° |
| O09 | C4 | C3 | O08 | 54.5° | 63.2° |
| C4 | O09 | P4 | O10 | 145.5° | 55.0° |
| C4 | O09 | P4 | O11 | 25.5° | 175.0° |
| C4 | O09 | P4 | O12 | 93.3° | 65.0° |
| O09 | C4 | C3 | H3 | 66.2° | 57.0° |
| O09 | C4 | C5 | H5 | 64.3° | 57.5° |
| C3 | O08 | P3 | O06 | 55.4° | 55.0° |
| C3 | O08 | P3 | O07 | 61.8° | 175.0° |
| C3 | O08 | P3 | O05 | 175.5° | 65.0° |
| O08 | C3 | C2 | H2 | 59.9° | 56.9° |
| O08 | C3 | C4 | H4 | 66.5° | 56.9° |
| O09 | P4 | O10 | O11 | 111.2° | 120.0° |
| O09 | P4 | O10 | O12 | 115.7° | 120.0° |
| O09 | P4 | O11 | O12 | 111.7° | 120.0° |
| P4 | O09 | C4 | H4 | 15.9° | 0.1° |
| O09 | P4 | O11 | H11 | 115.7° | 180.0° |
| O09 | P4 | O12 | H12 | 117.8° | 60.0° |
| O10 | P4 | O11 | O12 | 132.6° | 120.0° |
| O10 | P4 | O11 | H11 | 0.0° | 60.0° |
| O10 | P4 | O12 | H12 | 0.0° | 180.0° |
| O11 | P4 | O12 | H12 | 132.9° | 60.0° |
| O12 | P4 | O11 | H11 | 132.6° | 60.0° |
| O08 | P3 | O06 | O07 | 111.1° | 120.0° |
| O08 | P3 | O06 | O05 | 116.8° | 120.0° |
| O08 | P3 | O07 | O05 | 120.4° | 120.0° |
| P3 | O08 | C3 | H3 | 28.1° | 0.2° |
| O08 | P3 | O05 | H13 | 110.3° | 60.0° |
| O08 | P3 | O07 | H14 | 107.2° | 180.0° |
| O06 | P3 | O07 | O05 | 132.4° | 120.0° |
| O06 | P3 | O05 | H13 | 0.0° | 180.0° |
| O06 | P3 | O07 | H14 | 0.0° | 60.0° |
| O07 | P3 | O05 | H13 | 131.8° | 60.0° |
| O05 | P3 | O07 | H14 | 132.4° | 60.0° |
| H1 | C1 | C2 | H2 | 177.6° | 177.7° |
| H2 | C2 | C3 | H3 | 177.5° | 177.1° |
| H2 | C2 | O2 | H8 | 92.4° | 60.2° |
| H3 | C3 | C4 | H4 | 172.8° | 177.1° |
| H4 | C4 | C5 | H5 | 173.3° | 177.7° |
| H5 | C5 | C6 | H6 | 178.0° | 65.0° |
| H5 | C5 | C6 | H7 | 60.5° | 175.0° |
