SKP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.32Å | 1.41Å | |
| C1 | C6 | sing | 1.50Å | 1.48Å | |
| C1 | C7 | sing | 1.47Å | 1.49Å | |
| C2 | C3 | sing | 1.50Å | 1.53Å | |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.57Å | |
| C3 | O1 | sing | 1.43Å | 1.49Å | |
| C3 | H3 | sing | 1.09Å | 1.12Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | O2 | sing | 1.43Å | 1.44Å | |
| C4 | H4 | sing | 1.09Å | 1.11Å | |
| C5 | C6 | sing | 1.53Å | 1.58Å | |
| C5 | O3 | sing | 1.43Å | 1.43Å | |
| C5 | H5 | sing | 1.09Å | 1.12Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| C7 | O4 | sing | 1.35Å | 1.22Å | |
| C7 | O5 | doub | 1.21Å | 1.19Å | |
| O1 | P1 | sing | 1.61Å | 1.60Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O3 | C8 | sing | 1.43Å | 1.43Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| P1 | O6 | doub | 1.48Å | 1.55Å | |
| P1 | O7 | sing | 1.61Å | 1.58Å | |
| P1 | O8 | sing | 1.61Å | 1.54Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| C8 | C9 | sing | 1.53Å | 1.56Å | |
| C8 | C10 | sing | 1.51Å | 1.50Å | |
| C8 | O14 | sing | 1.43Å | 1.51Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| C9 | H93 | sing | 1.09Å | 1.12Å | |
| C10 | O9 | doub | 1.21Å | 1.27Å | |
| C10 | O10 | sing | 1.34Å | 1.25Å | |
| O10 | H10 | sing | 0.97Å | 0.95Å | |
| P2 | O11 | doub | 1.48Å | 1.54Å | |
| P2 | O12 | sing | 1.61Å | 1.51Å | |
| P2 | O13 | sing | 1.61Å | 1.56Å | |
| P2 | O14 | sing | 1.61Å | 1.67Å | |
| O12 | H12 | sing | 0.97Å | 0.95Å | |
| O13 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 122.9° | 123.8° |
| C2 | C1 | C7 | 118.0° | 118.1° |
| C1 | C2 | C3 | 118.6° | 123.8° |
| C1 | C2 | H2 | 116.9° | 118.1° |
| C6 | C1 | C7 | 119.1° | 118.1° |
| C1 | C6 | C5 | 116.5° | 110.1° |
| C1 | C6 | H61 | 109.6° | 109.3° |
| C1 | C6 | H62 | 109.6° | 109.3° |
| C1 | C7 | O4 | 117.7° | 120.0° |
| C1 | C7 | O5 | 116.9° | 120.1° |
| C3 | C2 | H2 | 124.5° | 118.1° |
| C2 | C3 | C4 | 112.4° | 110.2° |
| C2 | C3 | O1 | 109.0° | 109.4° |
| C2 | C3 | H3 | 108.4° | 109.4° |
| C4 | C3 | O1 | 111.0° | 109.1° |
| C4 | C3 | H3 | 106.3° | 109.4° |
| C3 | C4 | C5 | 109.3° | 108.6° |
| C3 | C4 | O2 | 108.2° | 109.7° |
| C3 | C4 | H4 | 111.0° | 109.6° |
| O1 | C3 | H3 | 109.7° | 109.4° |
| C3 | O1 | P1 | 122.5° | 106.8° |
| C5 | C4 | O2 | 111.2° | 110.0° |
| C5 | C4 | H4 | 108.1° | 109.3° |
| C4 | C5 | C6 | 104.8° | 108.7° |
| C4 | C5 | O3 | 109.2° | 109.6° |
| C4 | C5 | H5 | 112.5° | 109.6° |
| O2 | C4 | H4 | 109.1° | 109.6° |
| C4 | O2 | HO2 | 108.2° | 106.7° |
| C6 | C5 | O3 | 109.1° | 109.7° |
| C6 | C5 | H5 | 112.6° | 109.6° |
| C5 | C6 | H61 | 109.7° | 109.4° |
| C5 | C6 | H62 | 109.7° | 109.4° |
| O3 | C5 | H5 | 108.5° | 109.7° |
| C5 | O3 | C8 | 124.5° | 106.7° |
| H61 | C6 | H62 | 100.6° | 109.3° |
| O4 | C7 | O5 | 125.3° | 120.0° |
| C7 | O4 | HO4 | 117.8° | 120.0° |
| O1 | P1 | O6 | 108.5° | 109.5° |
| O1 | P1 | O7 | 105.6° | 109.5° |
| O1 | P1 | O8 | 102.7° | 109.5° |
| O3 | C8 | C9 | 115.9° | 109.4° |
| O3 | C8 | C10 | 107.0° | 109.5° |
| O3 | C8 | O14 | 113.0° | 109.5° |
| O6 | P1 | O7 | 112.8° | 109.5° |
| O6 | P1 | O8 | 111.1° | 109.5° |
| O7 | P1 | O8 | 115.3° | 109.4° |
| P1 | O7 | HO7 | 105.5° | 106.8° |
| P1 | O8 | HO8 | 102.8° | 106.8° |
| C9 | C8 | C10 | 109.8° | 109.5° |
| C9 | C8 | O14 | 104.2° | 109.5° |
| C8 | C9 | H91 | 115.9° | 109.5° |
| C8 | C9 | H92 | 109.9° | 109.5° |
| C8 | C9 | H93 | 109.9° | 109.5° |
| C10 | C8 | O14 | 106.6° | 109.4° |
| C8 | C10 | O9 | 110.3° | 120.0° |
| C8 | C10 | O10 | 124.8° | 120.0° |
| C8 | O14 | P2 | 135.6° | 106.8° |
| H91 | C9 | H92 | 109.9° | 109.5° |
| H91 | C9 | H93 | 109.8° | 109.4° |
| H92 | C9 | H93 | 100.3° | 109.5° |
| O9 | C10 | O10 | 124.9° | 120.0° |
| C10 | O10 | H10 | 124.8° | 120.1° |
| O11 | P2 | O12 | 110.4° | 109.5° |
| O11 | P2 | O13 | 109.1° | 109.5° |
| O11 | P2 | O14 | 109.1° | 109.5° |
| O12 | P2 | O13 | 112.5° | 109.5° |
| O12 | P2 | O14 | 106.0° | 109.4° |
| P2 | O12 | H12 | 110.4° | 106.8° |
| O13 | P2 | O14 | 109.6° | 109.4° |
| P2 | O13 | H13 | 109.2° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 178.6° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 20.8° | 17.1° |
| C1 | C2 | C3 | O1 | 102.8° | 102.8° |
| C1 | C2 | C3 | H3 | 137.9° | 137.4° |
| C2 | C1 | C6 | C5 | 13.6° | 17.2° |
| C2 | C1 | C6 | H61 | 138.9° | 103.0° |
| C2 | C1 | C6 | H62 | 111.6° | 137.5° |
| C2 | C1 | C7 | O4 | 32.1° | 179.9° |
| C2 | C1 | C7 | O5 | 148.6° | 0.1° |
| C6 | C1 | C2 | C3 | 0.1° | 0.5° |
| C6 | C1 | C2 | H2 | 180.0° | 179.5° |
| C1 | C6 | C5 | C4 | 46.0° | 49.6° |
| C1 | C6 | C5 | H61 | 125.2° | 120.2° |
| C1 | C6 | C5 | H62 | 125.3° | 120.2° |
| C1 | C6 | C5 | O3 | 162.8° | 169.4° |
| C1 | C6 | C5 | H5 | 76.7° | 70.1° |
| C1 | C6 | H61 | H62 | 115.4° | 119.6° |
| C6 | C1 | C7 | O4 | 149.2° | 0.0° |
| C6 | C1 | C7 | O5 | 30.1° | 180.0° |
| C7 | C1 | C2 | C3 | 178.7° | 179.6° |
| C7 | C1 | C2 | H2 | 1.3° | 0.4° |
| C7 | C1 | C6 | C5 | 167.7° | 162.9° |
| C7 | C1 | C6 | H61 | 42.5° | 76.9° |
| C7 | C1 | C6 | H62 | 67.0° | 42.6° |
| C1 | C7 | O4 | O5 | 179.2° | 180.0° |
| C1 | C7 | O4 | HO4 | 180.0° | 180.0° |
| C2 | C3 | C4 | O1 | 122.4° | 120.2° |
| C2 | C3 | C4 | H3 | 118.4° | 120.3° |
| C2 | C3 | O1 | H3 | 118.5° | 119.8° |
| C2 | C3 | C4 | C5 | 55.9° | 49.5° |
| C2 | C3 | C4 | O2 | 177.1° | 169.7° |
| C2 | C3 | C4 | H4 | 63.2° | 69.9° |
| C2 | C3 | O1 | P1 | 104.5° | 120.0° |
| H2 | C2 | C3 | C4 | 159.2° | 162.9° |
| H2 | C2 | C3 | O1 | 77.2° | 77.1° |
| H2 | C2 | C3 | H3 | 42.1° | 42.6° |
| C4 | C3 | O1 | H3 | 117.2° | 119.6° |
| C3 | C4 | C5 | O2 | 119.3° | 120.0° |
| C3 | C4 | C5 | H4 | 120.9° | 119.6° |
| C3 | C4 | O2 | H4 | 120.9° | 120.4° |
| C3 | C4 | C5 | C6 | 66.1° | 67.7° |
| C3 | C4 | C5 | O3 | 177.1° | 172.4° |
| C3 | C4 | C5 | H5 | 56.6° | 52.0° |
| C4 | C3 | O1 | P1 | 131.2° | 119.3° |
| C3 | C4 | O2 | HO2 | 180.0° | 60.0° |
| O1 | C3 | C4 | C5 | 66.5° | 70.7° |
| O1 | C3 | C4 | O2 | 54.7° | 49.5° |
| O1 | C3 | C4 | H4 | 174.4° | 169.9° |
| C3 | O1 | P1 | O6 | 64.1° | 60.0° |
| C3 | O1 | P1 | O7 | 57.1° | 180.0° |
| C3 | O1 | P1 | O8 | 178.2° | 60.0° |
| H3 | C3 | C4 | C5 | 174.2° | 169.8° |
| H3 | C3 | C4 | O2 | 64.6° | 70.0° |
| H3 | C3 | C4 | H4 | 55.1° | 50.4° |
| H3 | C3 | O1 | P1 | 14.0° | 0.3° |
| C5 | C4 | O2 | H4 | 119.1° | 120.3° |
| C4 | C5 | C6 | O3 | 116.8° | 119.8° |
| C4 | C5 | C6 | H5 | 122.6° | 119.7° |
| C4 | C5 | O3 | H5 | 122.9° | 120.4° |
| C4 | C5 | C6 | H61 | 171.2° | 70.5° |
| C4 | C5 | C6 | H62 | 79.3° | 169.8° |
| C5 | C4 | O2 | HO2 | 60.0° | 179.3° |
| C4 | C5 | O3 | C8 | 111.7° | 150.4° |
| O2 | C4 | C5 | C6 | 174.5° | 172.3° |
| O2 | C4 | C5 | O3 | 57.8° | 52.4° |
| O2 | C4 | C5 | H5 | 62.8° | 68.0° |
| H4 | C4 | C5 | C6 | 54.8° | 51.8° |
| H4 | C4 | C5 | O3 | 62.0° | 68.0° |
| H4 | C4 | C5 | H5 | 177.5° | 171.6° |
| H4 | C4 | O2 | HO2 | 59.1° | 60.4° |
| C6 | C5 | O3 | H5 | 123.0° | 120.4° |
| C5 | C6 | H61 | H62 | 115.5° | 119.7° |
| C6 | C5 | O3 | C8 | 134.2° | 90.3° |
| O3 | C5 | C6 | H61 | 72.0° | 49.3° |
| O3 | C5 | C6 | H62 | 37.6° | 70.4° |
| C5 | O3 | C8 | C9 | 42.2° | 180.0° |
| C5 | O3 | C8 | C10 | 165.0° | 60.0° |
| C5 | O3 | C8 | O14 | 77.9° | 60.0° |
| H5 | C5 | C6 | H61 | 48.6° | 169.8° |
| H5 | C5 | C6 | H62 | 158.1° | 50.1° |
| H5 | C5 | O3 | C8 | 11.2° | 30.1° |
| O5 | C7 | O4 | HO4 | 0.8° | 0.0° |
| O1 | P1 | O6 | O7 | 116.6° | 120.0° |
| O1 | P1 | O6 | O8 | 112.2° | 120.1° |
| O1 | P1 | O7 | O8 | 112.6° | 120.0° |
| O1 | P1 | O7 | HO7 | 180.0° | 179.9° |
| O1 | P1 | O8 | HO8 | 180.0° | 59.9° |
| O3 | C8 | C9 | C10 | 121.4° | 120.1° |
| O3 | C8 | C9 | O14 | 124.8° | 120.0° |
| O3 | C8 | C10 | O14 | 121.2° | 120.0° |
| O3 | C8 | C9 | H91 | 180.0° | 72.5° |
| O3 | C8 | C9 | H92 | 54.7° | 167.5° |
| O3 | C8 | C9 | H93 | 54.7° | 47.5° |
| O3 | C8 | C10 | O9 | 71.8° | 96.8° |
| O3 | C8 | C10 | O10 | 104.8° | 83.1° |
| O3 | C8 | O14 | P2 | 58.2° | 169.9° |
| O6 | P1 | O7 | O8 | 129.1° | 120.0° |
| O6 | P1 | O7 | HO7 | 61.7° | 60.0° |
| O6 | P1 | O8 | HO8 | 64.1° | 180.0° |
| O7 | P1 | O8 | HO8 | 65.8° | 60.1° |
| O8 | P1 | O7 | HO7 | 67.4° | 60.0° |
| C9 | C8 | C10 | O14 | 112.3° | 120.0° |
| C8 | C9 | H91 | H92 | 125.3° | 120.0° |
| C8 | C9 | H91 | H93 | 125.3° | 120.0° |
| C8 | C9 | H92 | H93 | 115.7° | 120.0° |
| C9 | C8 | C10 | O9 | 161.6° | 143.2° |
| C9 | C8 | C10 | O10 | 21.7° | 36.9° |
| C9 | C8 | O14 | P2 | 68.4° | 50.0° |
| C10 | C8 | C9 | H91 | 58.7° | 167.5° |
| C10 | C8 | C9 | H92 | 66.7° | 47.5° |
| C10 | C8 | C9 | H93 | 176.1° | 72.6° |
| C8 | C10 | O9 | O10 | 176.6° | 179.9° |
| C8 | C10 | O10 | H10 | 180.0° | 180.0° |
| C10 | C8 | O14 | P2 | 175.5° | 70.0° |
| O14 | C8 | C9 | H91 | 55.2° | 47.5° |
| O14 | C8 | C9 | H92 | 179.5° | 72.5° |
| O14 | C8 | C9 | H93 | 70.0° | 167.5° |
| O14 | C8 | C10 | O9 | 49.3° | 23.3° |
| O14 | C8 | C10 | O10 | 134.0° | 156.8° |
| C8 | O14 | P2 | O11 | 147.7° | 74.5° |
| C8 | O14 | P2 | O12 | 93.4° | 165.5° |
| C8 | O14 | P2 | O13 | 28.3° | 45.5° |
| H91 | C9 | H92 | H93 | 115.6° | 120.0° |
| O9 | C10 | O10 | H10 | 3.9° | 0.0° |
| O11 | P2 | O12 | O13 | 122.2° | 120.0° |
| O11 | P2 | O12 | O14 | 118.1° | 120.0° |
| O11 | P2 | O13 | O14 | 119.4° | 120.1° |
| O11 | P2 | O12 | H12 | 180.0° | 60.0° |
| O11 | P2 | O13 | H13 | 180.0° | 160.5° |
| O12 | P2 | O13 | O14 | 117.7° | 119.9° |
| O12 | P2 | O13 | H13 | 57.1° | 40.5° |
| O13 | P2 | O12 | H12 | 57.8° | 60.1° |
| O14 | P2 | O12 | H12 | 62.0° | 180.0° |
| O14 | P2 | O13 | H13 | 60.6° | 79.4° |
