661
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O02 | P1 | doub | 1.48Å | 1.51Å | |
| O17 | P6 | doub | 1.48Å | 1.52Å | |
| P1 | O04 | sing | 1.61Å | 1.51Å | |
| P1 | O03 | sing | 1.61Å | 1.52Å | |
| P1 | O01 | sing | 1.61Å | 1.62Å | |
| P6 | O16 | sing | 1.61Å | 1.51Å | |
| P6 | O18 | sing | 1.61Å | 1.52Å | |
| P6 | O6 | sing | 1.61Å | 1.63Å | |
| O01 | C01 | sing | 1.43Å | 1.43Å | |
| O6 | C6 | sing | 1.43Å | 1.44Å | |
| C01 | C1 | sing | 1.53Å | 1.50Å | |
| O5 | C1 | sing | 1.43Å | 1.44Å | |
| O5 | C5 | sing | 1.43Å | 1.44Å | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| 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 | 1.51Å | |
| C4 | O09 | sing | 1.43Å | 1.44Å | |
| C3 | O08 | sing | 1.43Å | 1.44Å | |
| O09 | P4 | sing | 1.61Å | 1.62Å | |
| 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 | 1.63Å | |
| O06 | P3 | doub | 1.48Å | 1.51Å | |
| O07 | P3 | sing | 1.61Å | 1.51Å | |
| P3 | O05 | sing | 1.61Å | 1.51Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| O11 | H6 | sing | 0.97Å | 0.95Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| O04 | H9 | sing | 0.97Å | 0.95Å | |
| O03 | H10 | sing | 0.97Å | 0.95Å | |
| O05 | H11 | sing | 0.97Å | 0.95Å | |
| O10 | H12 | sing | 0.97Å | 0.95Å | |
| O07 | H13 | sing | 0.97Å | 0.95Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C5 | H15 | sing | 1.09Å | 1.10Å | |
| O2 | H16 | sing | 0.97Å | 0.95Å | |
| O16 | H17 | sing | 0.97Å | 0.95Å | |
| O18 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O02 | P1 | O04 | 113.0° | 109.5° |
| O02 | P1 | O03 | 112.9° | 109.4° |
| O02 | P1 | O01 | 103.6° | 109.5° |
| O17 | P6 | O16 | 113.7° | 109.5° |
| O17 | P6 | O18 | 113.0° | 109.5° |
| O17 | P6 | O6 | 102.9° | 109.4° |
| O04 | P1 | O03 | 113.7° | 109.5° |
| O04 | P1 | O01 | 105.6° | 109.5° |
| P1 | O04 | H9 | 109.5° | 114.0° |
| O03 | P1 | O01 | 106.9° | 109.5° |
| P1 | O03 | H10 | 109.5° | 114.0° |
| P1 | O01 | C01 | 117.6° | 123.0° |
| O16 | P6 | O18 | 113.2° | 109.5° |
| O16 | P6 | O6 | 106.4° | 109.5° |
| P6 | O16 | H17 | 109.5° | 114.0° |
| O18 | P6 | O6 | 106.5° | 109.5° |
| P6 | O18 | H18 | 109.5° | 113.9° |
| P6 | O6 | C6 | 119.6° | 123.0° |
| O01 | C01 | C1 | 108.4° | 109.5° |
| O01 | C01 | H7 | 109.7° | 109.4° |
| O01 | C01 | H8 | 109.7° | 109.5° |
| O6 | C6 | C5 | 108.5° | 109.5° |
| O6 | C6 | H2 | 109.7° | 109.4° |
| O6 | C6 | H3 | 109.7° | 109.5° |
| C01 | C1 | O5 | 106.7° | 109.5° |
| C01 | C1 | C2 | 111.6° | 109.5° |
| C1 | C01 | H7 | 109.7° | 109.4° |
| C1 | C01 | H8 | 109.7° | 109.5° |
| C01 | C1 | H14 | 109.1° | 109.5° |
| C1 | O5 | C5 | 111.6° | 114.1° |
| O5 | C1 | C2 | 110.7° | 109.4° |
| O5 | C1 | H14 | 109.9° | 109.5° |
| O5 | C5 | C6 | 109.0° | 109.5° |
| O5 | C5 | C4 | 107.3° | 109.4° |
| O5 | C5 | H15 | 109.8° | 109.5° |
| C6 | C5 | C4 | 113.2° | 109.5° |
| C5 | C6 | H2 | 109.7° | 109.5° |
| C5 | C6 | H3 | 109.7° | 109.5° |
| C6 | C5 | H15 | 108.8° | 109.5° |
| C1 | C2 | O2 | 110.7° | 109.5° |
| C1 | C2 | C3 | 109.3° | 109.2° |
| C1 | C2 | H1 | 108.8° | 109.6° |
| C2 | C1 | H14 | 108.7° | 109.5° |
| C5 | C4 | C3 | 109.3° | 109.2° |
| C5 | C4 | O09 | 110.8° | 109.5° |
| C5 | C4 | H4 | 108.1° | 109.6° |
| C4 | C5 | H15 | 108.8° | 109.5° |
| O2 | C2 | C3 | 109.0° | 109.5° |
| O2 | C2 | H1 | 110.2° | 109.5° |
| C2 | O2 | H16 | 109.5° | 114.0° |
| C2 | C3 | C4 | 108.8° | 109.0° |
| C2 | C3 | O08 | 109.1° | 109.5° |
| C3 | C2 | H1 | 108.8° | 109.6° |
| C2 | C3 | H5 | 109.4° | 109.5° |
| C3 | C4 | O09 | 111.1° | 109.5° |
| C4 | C3 | O08 | 109.6° | 109.6° |
| C3 | C4 | H4 | 108.2° | 109.5° |
| C4 | C3 | H5 | 109.4° | 109.6° |
| C4 | O09 | P4 | 146.0° | 123.0° |
| O09 | C4 | H4 | 109.1° | 109.5° |
| C3 | O08 | P3 | 134.4° | 123.0° |
| O08 | C3 | H5 | 110.5° | 109.6° |
| O09 | P4 | O12 | 108.9° | 109.5° |
| O09 | P4 | O11 | 98.5° | 109.5° |
| O09 | P4 | O10 | 108.6° | 109.5° |
| O12 | P4 | O11 | 113.2° | 109.5° |
| O12 | P4 | O10 | 113.0° | 109.5° |
| O11 | P4 | O10 | 113.4° | 109.4° |
| P4 | O11 | H6 | 109.5° | 114.0° |
| P4 | O10 | H12 | 109.5° | 114.0° |
| O08 | P3 | O06 | 102.7° | 109.5° |
| O08 | P3 | O07 | 105.7° | 109.5° |
| O08 | P3 | O05 | 107.5° | 109.5° |
| O06 | P3 | O07 | 113.3° | 109.5° |
| O06 | P3 | O05 | 113.3° | 109.5° |
| O07 | P3 | O05 | 113.3° | 109.5° |
| P3 | O07 | H13 | 109.5° | 114.0° |
| P3 | O05 | H11 | 109.5° | 114.0° |
| H2 | C6 | H3 | 109.5° | 109.5° |
| H7 | C01 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O02 | P1 | O04 | O03 | 130.4° | 120.0° |
| O02 | P1 | O04 | O01 | 112.6° | 120.0° |
| O02 | P1 | O03 | O01 | 113.3° | 120.0° |
| O02 | P1 | O01 | C01 | 167.6° | 55.0° |
| O02 | P1 | O04 | H9 | 0.0° | 180.0° |
| O02 | P1 | O03 | H10 | 0.0° | 60.0° |
| O17 | P6 | O16 | O18 | 130.8° | 120.0° |
| O17 | P6 | O16 | O6 | 112.6° | 120.0° |
| O17 | P6 | O18 | O6 | 112.3° | 120.0° |
| O17 | P6 | O6 | C6 | 179.6° | 55.0° |
| O17 | P6 | O16 | H17 | 0.0° | 180.0° |
| O17 | P6 | O18 | H18 | 0.0° | 60.0° |
| O04 | P1 | O03 | O01 | 116.1° | 120.0° |
| O04 | P1 | O01 | C01 | 73.3° | 65.0° |
| O04 | P1 | O03 | H10 | 130.5° | 60.0° |
| O03 | P1 | O01 | C01 | 48.1° | 174.9° |
| O03 | P1 | O04 | H9 | 130.5° | 60.0° |
| P1 | O01 | C01 | C1 | 163.4° | 180.0° |
| P1 | O01 | C01 | H7 | 43.6° | 60.1° |
| P1 | O01 | C01 | H8 | 76.7° | 60.0° |
| O01 | P1 | O04 | H9 | 112.6° | 60.0° |
| O01 | P1 | O03 | H10 | 113.3° | 180.0° |
| O16 | P6 | O18 | O6 | 116.6° | 120.0° |
| O16 | P6 | O6 | C6 | 59.8° | 65.0° |
| O16 | P6 | O18 | H18 | 131.1° | 60.0° |
| O18 | P6 | O6 | C6 | 61.2° | 175.0° |
| O18 | P6 | O16 | H17 | 130.8° | 60.0° |
| P6 | O6 | C6 | C5 | 98.1° | 180.0° |
| P6 | O6 | C6 | H2 | 142.0° | 60.0° |
| P6 | O6 | C6 | H3 | 21.7° | 60.0° |
| O6 | P6 | O16 | H17 | 112.6° | 60.0° |
| O6 | P6 | O18 | H18 | 112.3° | 180.0° |
| O01 | C01 | C1 | H7 | 119.8° | 119.9° |
| O01 | C01 | C1 | H8 | 119.8° | 120.0° |
| O01 | C01 | C1 | O5 | 65.5° | 65.1° |
| O01 | C01 | C1 | C2 | 173.4° | 175.0° |
| O01 | C01 | H7 | H8 | 120.5° | 120.0° |
| O01 | C01 | C1 | H14 | 53.2° | 54.9° |
| O6 | C6 | C5 | O5 | 52.5° | 65.1° |
| O6 | C6 | C5 | H2 | 119.9° | 120.0° |
| O6 | C6 | C5 | H3 | 119.8° | 120.0° |
| O6 | C6 | C5 | C4 | 171.8° | 175.0° |
| O6 | C6 | H2 | H3 | 120.5° | 120.0° |
| O6 | C6 | C5 | H15 | 67.2° | 55.0° |
| C01 | C1 | O5 | C2 | 121.7° | 120.0° |
| C01 | C1 | O5 | H14 | 118.2° | 120.0° |
| C01 | C1 | O5 | C5 | 177.2° | 178.9° |
| C01 | C1 | C2 | H14 | 120.4° | 120.0° |
| C01 | C1 | C2 | O2 | 65.8° | 62.5° |
| C01 | C1 | C2 | C3 | 174.1° | 177.6° |
| C01 | C1 | C2 | H1 | 55.4° | 57.6° |
| C1 | C01 | H7 | H8 | 120.5° | 120.0° |
| C1 | O5 | C5 | C6 | 173.0° | 178.9° |
| O5 | C1 | C2 | H14 | 120.8° | 120.0° |
| C1 | O5 | C5 | C4 | 64.1° | 61.1° |
| O5 | C1 | C2 | O2 | 175.4° | 177.6° |
| O5 | C1 | C2 | C3 | 55.4° | 57.6° |
| O5 | C1 | C2 | H1 | 63.3° | 62.4° |
| O5 | C1 | C01 | H7 | 174.7° | 175.0° |
| O5 | C1 | C01 | H8 | 54.3° | 54.9° |
| C1 | O5 | C5 | H15 | 53.9° | 58.8° |
| O5 | C5 | C6 | C4 | 119.3° | 119.9° |
| O5 | C5 | C6 | H15 | 119.7° | 120.0° |
| C5 | O5 | C1 | C2 | 61.1° | 61.1° |
| O5 | C5 | C4 | H15 | 118.6° | 120.0° |
| O5 | C5 | C4 | C3 | 63.3° | 57.6° |
| O5 | C5 | C4 | O09 | 173.8° | 177.5° |
| O5 | C5 | C6 | H2 | 67.3° | 175.0° |
| O5 | C5 | C6 | H3 | 172.4° | 55.0° |
| O5 | C5 | C4 | H4 | 54.2° | 62.4° |
| C5 | O5 | C1 | H14 | 59.0° | 58.9° |
| C6 | C5 | C4 | H15 | 121.1° | 120.1° |
| C6 | C5 | C4 | C3 | 176.4° | 177.6° |
| C6 | C5 | C4 | O09 | 53.5° | 62.5° |
| C5 | C6 | H2 | H3 | 120.4° | 120.0° |
| C6 | C5 | C4 | H4 | 66.0° | 57.6° |
| C1 | C2 | O2 | C3 | 120.3° | 119.7° |
| C1 | C2 | O2 | H1 | 120.4° | 120.1° |
| C1 | C2 | C3 | H1 | 118.7° | 120.0° |
| C1 | C2 | C3 | C4 | 55.0° | 57.0° |
| C1 | C2 | C3 | O08 | 174.5° | 176.9° |
| C1 | C2 | C3 | H5 | 64.5° | 62.9° |
| C2 | C1 | C01 | H7 | 53.6° | 55.0° |
| C2 | C1 | C01 | H8 | 66.8° | 65.0° |
| C1 | C2 | O2 | H16 | 150.6° | 60.2° |
| C5 | C4 | C3 | C2 | 59.9° | 57.0° |
| C5 | C4 | C3 | O09 | 122.7° | 119.9° |
| C5 | C4 | C3 | H4 | 117.5° | 120.0° |
| C5 | C4 | O09 | H4 | 119.0° | 120.2° |
| C5 | C4 | C3 | O08 | 179.2° | 176.8° |
| C5 | C4 | O09 | P4 | 112.3° | 120.3° |
| C4 | C5 | C6 | H2 | 51.9° | 55.0° |
| C4 | C5 | C6 | H3 | 68.4° | 65.0° |
| C5 | C4 | C3 | H5 | 59.5° | 62.9° |
| O2 | C2 | C3 | H1 | 120.2° | 120.1° |
| O2 | C2 | C3 | C4 | 176.1° | 176.9° |
| O2 | C2 | C3 | O08 | 64.3° | 63.2° |
| O2 | C2 | C3 | H5 | 56.6° | 57.0° |
| O2 | C2 | C1 | H14 | 54.6° | 57.5° |
| C2 | C3 | C4 | O08 | 119.3° | 119.9° |
| C2 | C3 | C4 | H5 | 119.4° | 119.9° |
| C2 | C3 | C4 | O09 | 177.4° | 176.9° |
| C2 | C3 | O08 | H5 | 120.3° | 120.2° |
| C2 | C3 | O08 | P3 | 95.8° | 120.0° |
| C2 | C3 | C4 | H4 | 57.6° | 63.0° |
| C3 | C2 | C1 | H14 | 65.5° | 62.4° |
| C3 | C2 | O2 | H16 | 30.4° | 180.0° |
| C3 | C4 | O09 | H4 | 119.2° | 120.1° |
| C4 | C3 | O08 | H5 | 120.7° | 120.2° |
| C3 | C4 | O09 | P4 | 125.9° | 120.0° |
| C4 | C3 | O08 | P3 | 145.2° | 120.5° |
| C4 | C3 | C2 | H1 | 63.7° | 63.0° |
| C3 | C4 | C5 | H15 | 55.3° | 62.4° |
| O09 | C4 | C3 | O08 | 58.1° | 63.3° |
| C4 | O09 | P4 | O12 | 140.0° | 55.0° |
| C4 | O09 | P4 | O11 | 21.8° | 175.0° |
| C4 | O09 | P4 | O10 | 96.6° | 65.0° |
| O09 | C4 | C3 | H5 | 63.1° | 57.0° |
| O09 | C4 | C5 | H15 | 67.5° | 57.5° |
| C3 | O08 | P3 | O06 | 55.6° | 55.0° |
| C3 | O08 | P3 | O07 | 63.4° | 65.0° |
| C3 | O08 | P3 | O05 | 175.3° | 175.0° |
| O08 | C3 | C2 | H1 | 55.9° | 56.8° |
| O08 | C3 | C4 | H4 | 61.7° | 56.8° |
| O09 | P4 | O12 | O11 | 108.5° | 120.0° |
| O09 | P4 | O12 | O10 | 120.8° | 120.0° |
| O09 | P4 | O11 | O10 | 114.6° | 120.0° |
| P4 | O09 | C4 | H4 | 6.7° | 0.1° |
| O09 | P4 | O11 | H6 | 114.8° | 180.0° |
| O09 | P4 | O10 | H12 | 120.9° | 60.0° |
| O12 | P4 | O11 | O10 | 130.6° | 120.0° |
| O12 | P4 | O11 | H6 | 0.0° | 60.0° |
| O12 | P4 | O10 | H12 | 0.0° | 180.0° |
| O11 | P4 | O10 | H12 | 130.7° | 60.0° |
| O10 | P4 | O11 | H6 | 130.6° | 60.0° |
| O08 | P3 | O06 | O07 | 113.6° | 120.0° |
| O08 | P3 | O06 | O05 | 115.6° | 120.0° |
| O08 | P3 | O07 | O05 | 117.4° | 120.0° |
| P3 | O08 | C3 | H5 | 24.5° | 0.2° |
| O08 | P3 | O05 | H11 | 112.7° | 180.0° |
| O08 | P3 | O07 | H13 | 111.7° | 60.0° |
| O06 | P3 | O07 | O05 | 130.9° | 120.0° |
| O06 | P3 | O05 | H11 | 0.0° | 60.0° |
| O06 | P3 | O07 | H13 | 0.0° | 180.0° |
| O07 | P3 | O05 | H11 | 130.9° | 60.0° |
| O05 | P3 | O07 | H13 | 130.9° | 60.1° |
| H1 | C2 | C3 | H5 | 176.8° | 177.1° |
| H1 | C2 | C1 | H14 | 175.8° | 177.6° |
| H1 | C2 | O2 | H16 | 89.0° | 59.9° |
| H2 | C6 | C5 | H15 | 173.0° | 65.0° |
| H3 | C6 | C5 | H15 | 52.7° | 175.0° |
| H4 | C4 | C3 | H5 | 177.1° | 177.1° |
| H4 | C4 | C5 | H15 | 172.9° | 177.7° |
| H7 | C01 | C1 | H14 | 66.6° | 65.0° |
| H8 | C01 | C1 | H14 | 173.0° | 175.0° |
