P6T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | P1 | sing | 1.61Å | 1.62Å | |
| O1 | C1 | sing | 1.43Å | 1.43Å | |
| C2 | C1 | sing | 1.51Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| O2 | C2 | doub | 1.21Å | 1.23Å | |
| C2 | C3 | sing | 1.51Å | 1.53Å | |
| O3 | C3 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O4 | C4 | sing | 1.43Å | 1.43Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | O5 | sing | 1.43Å | 1.43Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | O6 | sing | 1.43Å | 1.43Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| P6 | O63 | sing | 1.61Å | 1.61Å | |
| O63 | HO63 | sing | 0.97Å | 0.95Å | |
| O62 | P6 | doub | 1.48Å | 1.48Å | |
| O6 | P6 | sing | 1.61Å | 1.61Å | |
| P6 | O61 | sing | 1.61Å | 1.61Å | |
| O61 | HO61 | sing | 0.97Å | 0.95Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O13 | P1 | doub | 1.48Å | 1.61Å | |
| P1 | O12 | sing | 1.61Å | 1.48Å | |
| P1 | O11 | sing | 1.61Å | 1.61Å | |
| O11 | HO11 | sing | 0.97Å | 0.95Å | |
| O12 | HO12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| P1 | O1 | C1 | 122.6° | 122.9° |
| O1 | P1 | O13 | 106.8° | 109.5° |
| O1 | P1 | O12 | 111.6° | 109.5° |
| O1 | P1 | O11 | 106.8° | 109.4° |
| O1 | C1 | C2 | 114.1° | 109.5° |
| O1 | C1 | H1 | 107.9° | 109.4° |
| O1 | C1 | H1A | 106.9° | 109.5° |
| C2 | C1 | H1 | 107.9° | 109.4° |
| C2 | C1 | H1A | 106.9° | 109.5° |
| C1 | C2 | O2 | 121.0° | 120.0° |
| C1 | C2 | C3 | 120.9° | 120.0° |
| H1 | C1 | H1A | 113.2° | 109.5° |
| O2 | C2 | C3 | 118.1° | 120.0° |
| C2 | C3 | O3 | 107.6° | 109.5° |
| C2 | C3 | C4 | 113.4° | 109.5° |
| C2 | C3 | H3 | 107.2° | 109.5° |
| O3 | C3 | C4 | 106.5° | 109.5° |
| O3 | C3 | H3 | 114.0° | 109.4° |
| C3 | O3 | HO3 | 109.5° | 113.9° |
| C4 | C3 | H3 | 108.3° | 109.5° |
| C3 | C4 | O4 | 109.8° | 109.4° |
| C3 | C4 | C5 | 112.3° | 109.4° |
| C3 | C4 | H4 | 107.5° | 109.5° |
| O4 | C4 | C5 | 110.2° | 109.5° |
| O4 | C4 | H4 | 109.8° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C5 | C4 | H4 | 107.1° | 109.5° |
| C4 | C5 | C6 | 111.6° | 109.4° |
| C4 | C5 | O5 | 108.7° | 109.5° |
| C4 | C5 | H5 | 108.3° | 109.5° |
| C6 | C5 | O5 | 108.5° | 109.5° |
| C6 | C5 | H5 | 108.5° | 109.5° |
| C5 | C6 | O6 | 111.5° | 109.5° |
| C5 | C6 | H6 | 108.8° | 109.5° |
| C5 | C6 | H6A | 108.3° | 109.5° |
| O5 | C5 | H5 | 111.4° | 109.5° |
| C5 | O5 | HO5 | 109.5° | 114.0° |
| O6 | C6 | H6 | 108.8° | 109.5° |
| O6 | C6 | H6A | 108.3° | 109.5° |
| C6 | O6 | P6 | 120.5° | 123.0° |
| H6 | C6 | H6A | 111.1° | 109.4° |
| P6 | O63 | HO63 | 109.5° | 114.0° |
| O63 | P6 | O62 | 111.6° | 109.5° |
| O63 | P6 | O6 | 106.4° | 109.5° |
| O63 | P6 | O61 | 106.3° | 109.4° |
| O62 | P6 | O6 | 113.7° | 109.5° |
| O62 | P6 | O61 | 111.2° | 109.5° |
| O6 | P6 | O61 | 107.3° | 109.5° |
| P6 | O61 | HO61 | 109.5° | 114.0° |
| O13 | P1 | O12 | 111.7° | 109.5° |
| O13 | P1 | O11 | 108.4° | 109.5° |
| O12 | P1 | O11 | 111.2° | 109.5° |
| P1 | O12 | HO12 | 109.5° | 114.0° |
| P1 | O11 | HO11 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| P1 | O1 | C1 | C2 | 168.9° | 180.0° |
| P1 | O1 | C1 | H1 | 49.0° | 60.1° |
| P1 | O1 | C1 | H1A | 73.1° | 60.0° |
| O1 | P1 | O13 | O12 | 122.3° | 120.0° |
| O1 | P1 | O13 | O11 | 114.8° | 120.0° |
| O1 | P1 | O12 | O11 | 119.2° | 119.9° |
| O1 | P1 | O11 | HO11 | 76.9° | 179.9° |
| O1 | P1 | O12 | HO12 | 81.5° | 60.0° |
| O1 | C1 | C2 | H1 | 120.0° | 119.9° |
| O1 | C1 | C2 | H1A | 117.9° | 120.1° |
| O1 | C1 | H1 | H1A | 118.1° | 120.1° |
| O1 | C1 | C2 | O2 | 26.0° | 0.1° |
| O1 | C1 | C2 | C3 | 154.8° | 180.0° |
| C1 | O1 | P1 | O13 | 153.1° | 55.1° |
| C1 | O1 | P1 | O12 | 84.5° | 65.0° |
| C1 | O1 | P1 | O11 | 37.3° | 175.1° |
| C2 | C1 | H1 | H1A | 118.1° | 120.0° |
| C1 | C2 | O2 | C3 | 179.2° | 180.0° |
| C1 | C2 | C3 | O3 | 167.1° | 164.9° |
| C1 | C2 | C3 | C4 | 75.4° | 75.0° |
| C1 | C2 | C3 | H3 | 44.1° | 45.0° |
| H1 | C1 | C2 | O2 | 145.9° | 120.0° |
| H1 | C1 | C2 | C3 | 34.9° | 60.0° |
| H1A | C1 | C2 | O2 | 91.9° | 120.0° |
| H1A | C1 | C2 | C3 | 87.3° | 59.9° |
| O2 | C2 | C3 | O3 | 12.1° | 15.0° |
| O2 | C2 | C3 | C4 | 105.4° | 105.0° |
| O2 | C2 | C3 | H3 | 135.1° | 134.9° |
| C2 | C3 | O3 | C4 | 121.9° | 120.0° |
| C2 | C3 | O3 | H3 | 118.8° | 119.9° |
| C2 | C3 | C4 | H3 | 118.9° | 120.0° |
| C2 | C3 | C4 | O4 | 11.1° | 60.0° |
| C2 | C3 | C4 | C5 | 111.9° | 180.0° |
| C2 | C3 | C4 | H4 | 130.5° | 60.0° |
| C2 | C3 | O3 | HO3 | 133.6° | 60.1° |
| O3 | C3 | C4 | H3 | 123.0° | 120.0° |
| O3 | C3 | C4 | O4 | 107.0° | 180.0° |
| O3 | C3 | C4 | C5 | 130.0° | 60.0° |
| O3 | C3 | C4 | H4 | 12.4° | 60.0° |
| C3 | C4 | O4 | C5 | 124.3° | 119.9° |
| C3 | C4 | O4 | H4 | 118.0° | 120.0° |
| C3 | C4 | C5 | H4 | 117.8° | 120.0° |
| C3 | C4 | C5 | C6 | 161.7° | 175.0° |
| C3 | C4 | C5 | O5 | 78.8° | 55.0° |
| C3 | C4 | C5 | H5 | 42.4° | 65.0° |
| C3 | C4 | O4 | HO4 | 60.4° | 60.0° |
| C4 | C3 | O3 | HO3 | 104.5° | 60.0° |
| H3 | C3 | C4 | O4 | 130.0° | 60.0° |
| H3 | C3 | C4 | C5 | 7.0° | 60.0° |
| H3 | C3 | C4 | H4 | 110.6° | 180.0° |
| H3 | C3 | O3 | HO3 | 14.8° | 180.0° |
| O4 | C4 | C5 | H4 | 119.4° | 120.0° |
| O4 | C4 | C5 | C6 | 75.5° | 55.0° |
| O4 | C4 | C5 | O5 | 44.0° | 64.9° |
| O4 | C4 | C5 | H5 | 165.2° | 175.0° |
| C4 | C5 | C6 | O5 | 119.7° | 120.0° |
| C4 | C5 | C6 | H5 | 119.2° | 120.0° |
| C4 | C5 | O5 | H5 | 119.2° | 120.0° |
| C4 | C5 | C6 | O6 | 172.6° | 175.0° |
| C4 | C5 | C6 | H6 | 52.6° | 55.0° |
| C4 | C5 | C6 | H6A | 68.2° | 65.0° |
| C4 | C5 | O5 | HO5 | 27.7° | 60.0° |
| C5 | C4 | O4 | HO4 | 175.3° | 60.0° |
| H4 | C4 | C5 | C6 | 43.9° | 65.0° |
| H4 | C4 | C5 | O5 | 163.4° | 175.0° |
| H4 | C4 | C5 | H5 | 75.5° | 55.0° |
| H4 | C4 | O4 | HO4 | 57.6° | 180.0° |
| C6 | C5 | O5 | H5 | 119.3° | 120.0° |
| C5 | C6 | O6 | H6 | 120.0° | 120.0° |
| C5 | C6 | O6 | H6A | 119.1° | 120.0° |
| C5 | C6 | H6 | H6A | 119.1° | 120.0° |
| C5 | C6 | O6 | P6 | 180.0° | 180.0° |
| C6 | C5 | O5 | HO5 | 93.7° | 60.0° |
| O5 | C5 | C6 | O6 | 67.7° | 65.0° |
| O5 | C5 | C6 | H6 | 172.3° | 175.0° |
| O5 | C5 | C6 | H6A | 51.4° | 55.0° |
| H5 | C5 | C6 | O6 | 53.4° | 55.0° |
| H5 | C5 | C6 | H6 | 66.6° | 65.0° |
| H5 | C5 | C6 | H6A | 172.6° | 175.0° |
| H5 | C5 | O5 | HO5 | 146.9° | 180.0° |
| O6 | C6 | H6 | H6A | 119.2° | 120.0° |
| C6 | O6 | P6 | O63 | 97.1° | 175.0° |
| C6 | O6 | P6 | O62 | 26.1° | 55.0° |
| C6 | O6 | P6 | O61 | 149.4° | 65.0° |
| H6 | C6 | O6 | P6 | 60.0° | 60.0° |
| H6A | C6 | O6 | P6 | 60.9° | 60.0° |
| O63 | P6 | O62 | O6 | 120.4° | 120.0° |
| O63 | P6 | O62 | O61 | 118.5° | 120.0° |
| O63 | P6 | O6 | O61 | 113.5° | 120.0° |
| O63 | P6 | O61 | HO61 | 4.9° | 60.0° |
| HO63 | O63 | P6 | O62 | 51.5° | 60.0° |
| HO63 | O63 | P6 | O6 | 73.0° | 180.0° |
| HO63 | O63 | P6 | O61 | 172.9° | 60.0° |
| O62 | P6 | O6 | O61 | 123.3° | 120.0° |
| O62 | P6 | O61 | HO61 | 116.7° | 180.0° |
| O6 | P6 | O61 | HO61 | 118.4° | 60.0° |
| O13 | P1 | O12 | O11 | 121.3° | 120.0° |
| O13 | P1 | O11 | HO11 | 168.3° | 60.0° |
| O13 | P1 | O12 | HO12 | 38.0° | 180.0° |
| O12 | P1 | O11 | HO11 | 45.1° | 60.1° |
| O11 | P1 | O12 | HO12 | 159.3° | 60.0° |
