IBS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.57Å | |
| C1 | C6 | sing | 1.53Å | 1.60Å | |
| C1 | O1 | sing | 1.43Å | 1.62Å | |
| C1 | H1 | sing | 1.09Å | 1.12Å | |
| C2 | C3 | sing | 1.53Å | 1.56Å | |
| C2 | O2 | sing | 1.43Å | 1.47Å | |
| C2 | H2 | sing | 1.09Å | 1.11Å | |
| C3 | C4 | sing | 1.53Å | 1.56Å | |
| C3 | O3 | sing | 1.43Å | 1.40Å | |
| C3 | H3 | sing | 1.09Å | 1.12Å | |
| C4 | C5 | sing | 1.53Å | 1.60Å | |
| C4 | O4 | sing | 1.43Å | 1.47Å | |
| C4 | H4 | sing | 1.09Å | 1.12Å | |
| C5 | C6 | sing | 1.53Å | 1.57Å | |
| C5 | O5 | sing | 1.43Å | 1.44Å | |
| C5 | H5 | sing | 1.09Å | 1.12Å | |
| C6 | O6 | sing | 1.43Å | 1.39Å | |
| C6 | H6 | sing | 1.09Å | 1.11Å | |
| O1 | P1 | sing | 1.61Å | 1.43Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O4 | P4 | sing | 1.61Å | 1.65Å | |
| O5 | P5 | sing | 1.61Å | 1.63Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| P1 | O11 | doub | 1.48Å | 1.56Å | |
| P1 | O12 | sing | 1.61Å | 1.58Å | |
| P1 | O13 | sing | 1.61Å | 1.45Å | |
| O12 | C21 | sing | 1.43Å | 1.46Å | |
| C21 | C24 | sing | 1.51Å | 1.54Å | |
| C21 | H211 | sing | 1.09Å | 1.12Å | |
| C21 | H212 | sing | 1.09Å | 1.12Å | |
| C24 | O29 | doub | 1.21Å | 1.42Å | |
| C24 | C25 | sing | 1.51Å | 1.51Å | |
| C25 | O26 | sing | 1.43Å | 1.40Å | |
| C25 | H25 | sing | 1.09Å | 1.11Å | |
| C25 | H251 | sing | 1.09Å | 1.11Å | |
| O26 | H26 | sing | 0.97Å | 0.95Å | |
| O13 | HO13 | sing | 0.97Å | 0.95Å | |
| P4 | O41 | doub | 1.48Å | 1.61Å | |
| P4 | O42 | sing | 1.61Å | 1.57Å | |
| P4 | O43 | sing | 1.61Å | 1.60Å | |
| O42 | HO42 | sing | 0.97Å | 0.95Å | |
| O43 | HO43 | sing | 0.97Å | 0.95Å | |
| P5 | O51 | doub | 1.48Å | 1.58Å | |
| P5 | O52 | sing | 1.61Å | 1.61Å | |
| P5 | O53 | sing | 1.61Å | 1.65Å | |
| O52 | HO52 | sing | 0.97Å | 0.95Å | |
| O53 | HO53 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 110.7° | 109.5° |
| C2 | C1 | O1 | 123.8° | 109.5° |
| C2 | C1 | H1 | 130.6° | 109.5° |
| C1 | C2 | C3 | 107.0° | 109.5° |
| C1 | C2 | O2 | 105.1° | 109.5° |
| C1 | C2 | H2 | 115.7° | 109.5° |
| C6 | C1 | O1 | 125.5° | 109.4° |
| C6 | C1 | H1 | 118.7° | 109.5° |
| C1 | C6 | C5 | 107.2° | 109.4° |
| C1 | C6 | O6 | 108.5° | 109.5° |
| C1 | C6 | H6 | 111.1° | 109.4° |
| O1 | C1 | H1 | 6.8° | 109.4° |
| C1 | O1 | P1 | 111.3° | 106.8° |
| C3 | C2 | O2 | 114.6° | 109.4° |
| C3 | C2 | H2 | 106.5° | 109.5° |
| C2 | C3 | C4 | 117.4° | 109.5° |
| C2 | C3 | O3 | 107.5° | 109.5° |
| C2 | C3 | H3 | 105.3° | 109.5° |
| O2 | C2 | H2 | 108.3° | 109.5° |
| C2 | O2 | HO2 | 105.1° | 106.9° |
| C4 | C3 | O3 | 109.0° | 109.5° |
| C4 | C3 | H3 | 103.6° | 109.5° |
| C3 | C4 | C5 | 106.6° | 109.5° |
| C3 | C4 | O4 | 110.3° | 109.4° |
| C3 | C4 | H4 | 111.9° | 109.5° |
| O3 | C3 | H3 | 114.2° | 109.4° |
| C3 | O3 | HO3 | 107.5° | 106.8° |
| C5 | C4 | O4 | 112.4° | 109.5° |
| C5 | C4 | H4 | 109.7° | 109.5° |
| C4 | C5 | C6 | 109.1° | 109.5° |
| C4 | C5 | O5 | 106.2° | 109.4° |
| C4 | C5 | H5 | 112.9° | 109.5° |
| O4 | C4 | H4 | 106.0° | 109.5° |
| C4 | O4 | P4 | 135.1° | 106.8° |
| C6 | C5 | O5 | 112.4° | 109.4° |
| C6 | C5 | H5 | 106.8° | 109.5° |
| C5 | C6 | O6 | 107.9° | 109.5° |
| C5 | C6 | H6 | 111.6° | 109.5° |
| O5 | C5 | H5 | 109.6° | 109.5° |
| C5 | O5 | P5 | 131.3° | 106.8° |
| O6 | C6 | H6 | 110.4° | 109.5° |
| C6 | O6 | HO6 | 108.4° | 106.8° |
| O1 | P1 | O11 | 113.0° | 109.5° |
| O1 | P1 | O12 | 115.1° | 109.5° |
| O1 | P1 | O13 | 103.1° | 109.5° |
| O4 | P4 | O41 | 117.1° | 109.4° |
| O4 | P4 | O42 | 108.5° | 109.5° |
| O4 | P4 | O43 | 102.4° | 109.5° |
| O5 | P5 | O51 | 107.9° | 109.4° |
| O5 | P5 | O52 | 115.8° | 109.5° |
| O5 | P5 | O53 | 106.5° | 109.5° |
| O11 | P1 | O12 | 101.2° | 109.5° |
| O11 | P1 | O13 | 111.5° | 109.5° |
| O12 | P1 | O13 | 113.4° | 109.5° |
| P1 | O12 | C21 | 134.8° | 106.8° |
| P1 | O13 | HO13 | 103.1° | 106.8° |
| O12 | C21 | C24 | 108.0° | 109.4° |
| O12 | C21 | H211 | 112.8° | 109.5° |
| O12 | C21 | H212 | 112.8° | 109.5° |
| C24 | C21 | H211 | 112.8° | 109.5° |
| C24 | C21 | H212 | 112.8° | 109.4° |
| C21 | C24 | O29 | 109.8° | 120.0° |
| C21 | C24 | C25 | 113.2° | 120.0° |
| H211 | C21 | H212 | 97.7° | 109.5° |
| O29 | C24 | C25 | 106.7° | 120.0° |
| C24 | C25 | O26 | 112.7° | 109.5° |
| C24 | C25 | H25 | 111.0° | 109.5° |
| C24 | C25 | H251 | 111.0° | 109.5° |
| O26 | C25 | H25 | 111.0° | 109.5° |
| O26 | C25 | H251 | 111.0° | 109.4° |
| C25 | O26 | H26 | 112.7° | 106.8° |
| H25 | C25 | H251 | 99.3° | 109.5° |
| O41 | P4 | O42 | 108.2° | 109.5° |
| O41 | P4 | O43 | 110.6° | 109.5° |
| O42 | P4 | O43 | 109.9° | 109.5° |
| P4 | O42 | HO42 | 108.5° | 106.8° |
| P4 | O43 | HO43 | 102.4° | 106.7° |
| O51 | P5 | O52 | 104.5° | 109.5° |
| O51 | P5 | O53 | 114.4° | 109.5° |
| O52 | P5 | O53 | 108.1° | 109.5° |
| P5 | O52 | HO52 | 115.8° | 106.8° |
| P5 | O53 | HO53 | 106.5° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | O1 | 179.9° | 120.0° |
| C2 | C1 | C6 | H1 | 179.4° | 120.0° |
| C2 | C1 | O1 | H1 | 174.6° | 120.0° |
| C1 | C2 | C3 | O2 | 116.0° | 120.0° |
| C1 | C2 | C3 | H2 | 124.3° | 120.0° |
| C1 | C2 | O2 | H2 | 124.2° | 120.0° |
| C1 | C2 | C3 | C4 | 54.9° | 60.0° |
| C1 | C2 | C3 | O3 | 178.2° | 180.0° |
| C1 | C2 | C3 | H3 | 59.7° | 60.0° |
| C2 | C1 | C6 | C5 | 64.2° | 60.0° |
| C2 | C1 | C6 | O6 | 179.5° | 180.0° |
| C2 | C1 | C6 | H6 | 58.0° | 60.0° |
| C2 | C1 | O1 | P1 | 84.4° | 120.0° |
| C1 | C2 | O2 | HO2 | 180.0° | 180.0° |
| C6 | C1 | O1 | H1 | 5.5° | 119.9° |
| C6 | C1 | C2 | C3 | 56.4° | 60.0° |
| C6 | C1 | C2 | O2 | 65.8° | 60.0° |
| C6 | C1 | C2 | H2 | 174.8° | 180.0° |
| C1 | C6 | C5 | C4 | 64.9° | 60.0° |
| C1 | C6 | C5 | O6 | 116.6° | 120.0° |
| C1 | C6 | C5 | H6 | 121.9° | 119.9° |
| C1 | C6 | C5 | O5 | 177.6° | 179.9° |
| C1 | C6 | C5 | H5 | 57.4° | 60.0° |
| C1 | C6 | O6 | H6 | 122.0° | 120.0° |
| C6 | C1 | O1 | P1 | 95.4° | 120.0° |
| C1 | C6 | O6 | HO6 | 180.0° | 60.0° |
| O1 | C1 | C2 | C3 | 123.6° | 60.0° |
| O1 | C1 | C2 | O2 | 114.2° | 180.0° |
| O1 | C1 | C2 | H2 | 5.1° | 60.0° |
| O1 | C1 | C6 | C5 | 115.7° | 60.0° |
| O1 | C1 | C6 | O6 | 0.5° | 60.0° |
| O1 | C1 | C6 | H6 | 122.1° | 180.0° |
| C1 | O1 | P1 | O11 | 21.4° | 55.0° |
| C1 | O1 | P1 | O12 | 94.2° | 175.0° |
| C1 | O1 | P1 | O13 | 141.8° | 65.0° |
| H1 | C1 | C2 | C3 | 124.4° | 180.0° |
| H1 | C1 | C2 | O2 | 113.4° | 60.0° |
| H1 | C1 | C2 | H2 | 6.0° | 60.0° |
| H1 | C1 | C6 | C5 | 116.4° | 179.9° |
| H1 | C1 | C6 | O6 | 0.2° | 59.9° |
| H1 | C1 | C6 | H6 | 121.3° | 60.1° |
| H1 | C1 | O1 | P1 | 100.9° | 0.0° |
| C3 | C2 | O2 | H2 | 118.7° | 120.0° |
| C2 | C3 | C4 | O3 | 122.5° | 120.0° |
| C2 | C3 | C4 | H3 | 115.5° | 120.0° |
| C2 | C3 | O3 | H3 | 116.4° | 120.0° |
| C2 | C3 | C4 | C5 | 56.3° | 60.0° |
| C2 | C3 | C4 | O4 | 178.6° | 180.0° |
| C2 | C3 | C4 | H4 | 63.7° | 60.0° |
| C3 | C2 | O2 | HO2 | 62.8° | 60.0° |
| C2 | C3 | O3 | HO3 | 180.0° | 60.0° |
| O2 | C2 | C3 | C4 | 61.2° | 60.0° |
| O2 | C2 | C3 | O3 | 62.1° | 60.0° |
| O2 | C2 | C3 | H3 | 175.7° | 179.9° |
| H2 | C2 | C3 | C4 | 179.1° | 180.0° |
| H2 | C2 | C3 | O3 | 57.6° | 60.0° |
| H2 | C2 | C3 | H3 | 64.6° | 60.0° |
| H2 | C2 | O2 | HO2 | 55.8° | 60.0° |
| C4 | C3 | O3 | H3 | 115.3° | 120.0° |
| C3 | C4 | C5 | O4 | 120.9° | 120.0° |
| C3 | C4 | C5 | H4 | 121.3° | 120.0° |
| C3 | C4 | O4 | H4 | 121.3° | 120.0° |
| C3 | C4 | C5 | C6 | 59.3° | 60.1° |
| C3 | C4 | C5 | O5 | 179.4° | 180.0° |
| C3 | C4 | C5 | H5 | 59.2° | 60.0° |
| C4 | C3 | O3 | HO3 | 51.8° | 180.0° |
| C3 | C4 | O4 | P4 | 20.8° | 120.0° |
| O3 | C3 | C4 | C5 | 178.8° | 180.0° |
| O3 | C3 | C4 | O4 | 58.9° | 60.0° |
| O3 | C3 | C4 | H4 | 58.8° | 60.0° |
| H3 | C3 | C4 | C5 | 59.2° | 60.0° |
| H3 | C3 | C4 | O4 | 63.1° | 60.0° |
| H3 | C3 | C4 | H4 | 179.1° | 180.0° |
| H3 | C3 | O3 | HO3 | 63.6° | 60.0° |
| C5 | C4 | O4 | H4 | 119.9° | 120.0° |
| C4 | C5 | C6 | O5 | 117.5° | 119.9° |
| C4 | C5 | C6 | H5 | 122.3° | 120.0° |
| C4 | C5 | O5 | H5 | 122.3° | 120.1° |
| C4 | C5 | C6 | O6 | 178.4° | 180.0° |
| C4 | C5 | C6 | H6 | 57.0° | 59.9° |
| C5 | C4 | O4 | P4 | 98.0° | 120.0° |
| C4 | C5 | O5 | P5 | 147.2° | 120.1° |
| O4 | C4 | C5 | C6 | 179.7° | 180.0° |
| O4 | C4 | C5 | O5 | 58.4° | 60.1° |
| O4 | C4 | C5 | H5 | 61.7° | 60.0° |
| C4 | O4 | P4 | O41 | 60.2° | 55.0° |
| C4 | O4 | P4 | O42 | 177.0° | 175.0° |
| C4 | O4 | P4 | O43 | 60.9° | 64.9° |
| H4 | C4 | C5 | C6 | 62.0° | 60.0° |
| H4 | C4 | C5 | O5 | 59.3° | 60.0° |
| H4 | C4 | C5 | H5 | 179.4° | 180.0° |
| H4 | C4 | O4 | P4 | 142.1° | 0.0° |
| C6 | C5 | O5 | H5 | 118.6° | 120.0° |
| C5 | C6 | O6 | H6 | 122.2° | 120.1° |
| C6 | C5 | O5 | P5 | 93.6° | 120.0° |
| C5 | C6 | O6 | HO6 | 64.2° | 180.0° |
| O5 | C5 | C6 | O6 | 61.0° | 60.1° |
| O5 | C5 | C6 | H6 | 60.5° | 60.0° |
| C5 | O5 | P5 | O51 | 33.4° | 55.0° |
| C5 | O5 | P5 | O52 | 83.2° | 65.0° |
| C5 | O5 | P5 | O53 | 156.6° | 175.0° |
| H5 | C5 | C6 | O6 | 59.2° | 60.0° |
| H5 | C5 | C6 | H6 | 179.3° | 180.0° |
| H5 | C5 | O5 | P5 | 24.9° | 0.0° |
| H6 | C6 | O6 | HO6 | 58.0° | 59.9° |
| O1 | P1 | O11 | O12 | 123.6° | 120.0° |
| O1 | P1 | O11 | O13 | 115.5° | 120.0° |
| O1 | P1 | O12 | O13 | 118.3° | 120.0° |
| O1 | P1 | O12 | C21 | 27.2° | 175.0° |
| O1 | P1 | O13 | HO13 | 180.0° | 60.0° |
| O4 | P4 | O41 | O42 | 122.9° | 120.0° |
| O4 | P4 | O41 | O43 | 116.7° | 120.0° |
| O4 | P4 | O42 | O43 | 111.2° | 120.0° |
| O4 | P4 | O42 | HO42 | 180.0° | 180.0° |
| O4 | P4 | O43 | HO43 | 180.0° | 60.0° |
| O5 | P5 | O51 | O52 | 123.7° | 120.0° |
| O5 | P5 | O51 | O53 | 118.3° | 120.0° |
| O5 | P5 | O52 | O53 | 119.3° | 120.0° |
| O5 | P5 | O52 | HO52 | 180.0° | 60.0° |
| O5 | P5 | O53 | HO53 | 180.0° | 180.0° |
| O11 | P1 | O12 | O13 | 119.5° | 120.0° |
| O11 | P1 | O12 | C21 | 149.4° | 55.0° |
| O11 | P1 | O13 | HO13 | 58.5° | 180.0° |
| P1 | O12 | C21 | C24 | 104.6° | 180.0° |
| P1 | O12 | C21 | H211 | 20.7° | 60.1° |
| P1 | O12 | C21 | H212 | 130.2° | 60.0° |
| O12 | P1 | O13 | HO13 | 54.9° | 60.0° |
| O13 | P1 | O12 | C21 | 91.1° | 65.0° |
| O12 | C21 | C24 | H211 | 125.3° | 120.0° |
| O12 | C21 | C24 | H212 | 125.3° | 120.0° |
| O12 | C21 | H211 | H212 | 118.7° | 120.1° |
| O12 | C21 | C24 | O29 | 7.9° | 0.0° |
| O12 | C21 | C24 | C25 | 111.2° | 180.0° |
| C24 | C21 | H211 | H212 | 118.7° | 120.0° |
| C21 | C24 | O29 | C25 | 123.0° | 180.0° |
| C21 | C24 | C25 | O26 | 131.5° | 179.9° |
| C21 | C24 | C25 | H25 | 103.2° | 60.0° |
| C21 | C24 | C25 | H251 | 6.2° | 60.0° |
| H211 | C21 | C24 | O29 | 117.4° | 119.9° |
| H211 | C21 | C24 | C25 | 123.5° | 60.0° |
| H212 | C21 | C24 | O29 | 133.2° | 120.0° |
| H212 | C21 | C24 | C25 | 14.1° | 60.0° |
| O29 | C24 | C25 | O26 | 107.6° | 0.0° |
| O29 | C24 | C25 | H25 | 17.7° | 120.0° |
| O29 | C24 | C25 | H251 | 127.1° | 120.0° |
| C24 | C25 | O26 | H25 | 125.3° | 120.0° |
| C24 | C25 | O26 | H251 | 125.3° | 120.0° |
| C24 | C25 | H25 | H251 | 116.9° | 120.0° |
| C24 | C25 | O26 | H26 | 179.9° | 180.0° |
| O26 | C25 | H25 | H251 | 116.9° | 120.0° |
| H25 | C25 | O26 | H26 | 54.8° | 59.9° |
| H251 | C25 | O26 | H26 | 54.7° | 60.1° |
| O41 | P4 | O42 | O43 | 120.8° | 120.0° |
| O41 | P4 | O42 | HO42 | 52.1° | 60.0° |
| O41 | P4 | O43 | HO43 | 54.5° | 180.0° |
| O42 | P4 | O43 | HO43 | 64.8° | 60.0° |
| O43 | P4 | O42 | HO42 | 68.7° | 60.0° |
| O51 | P5 | O52 | O53 | 122.2° | 120.0° |
| O51 | P5 | O52 | HO52 | 61.5° | 179.9° |
| O51 | P5 | O53 | HO53 | 61.0° | 60.0° |
| O52 | P5 | O53 | HO53 | 54.9° | 60.0° |
| O53 | P5 | O52 | HO52 | 60.7° | 60.0° |
