IHS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.53Å | 1.56Å | |
| C6 | C1 | sing | 1.53Å | 1.62Å | |
| C1 | O1 | sing | 1.43Å | 1.49Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| O1 | S1 | sing | 1.52Å | 1.69Å | |
| O3 | S1 | doub | 1.42Å | 1.57Å | |
| O4 | S1 | doub | 1.42Å | 1.53Å | |
| S1 | O2 | sing | 1.52Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.59Å | |
| C2 | O12 | sing | 1.43Å | 1.38Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O22 | S2 | doub | 1.42Å | 1.50Å | |
| O12 | S2 | sing | 1.52Å | 1.64Å | |
| S2 | O42 | doub | 1.42Å | 1.48Å | |
| S2 | O32 | sing | 1.52Å | 1.49Å | |
| C4 | C3 | sing | 1.53Å | 1.49Å | |
| C3 | O13 | sing | 1.43Å | 1.47Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O43 | S3 | doub | 1.42Å | 1.53Å | |
| O23 | S3 | doub | 1.42Å | 1.53Å | |
| S3 | O33 | sing | 1.52Å | 1.52Å | |
| S3 | O13 | sing | 1.52Å | 1.62Å | |
| O14 | C4 | sing | 1.43Å | 1.43Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O34 | S4 | doub | 1.42Å | 1.52Å | |
| O24 | S4 | doub | 1.42Å | 1.51Å | |
| S4 | O44 | sing | 1.52Å | 1.53Å | |
| S4 | O14 | sing | 1.52Å | 1.59Å | |
| O15 | C5 | sing | 1.43Å | 1.42Å | |
| C5 | C6 | sing | 1.53Å | 1.60Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O45 | S5 | doub | 1.42Å | 1.53Å | |
| O25 | S5 | doub | 1.42Å | 1.55Å | |
| S5 | O35 | sing | 1.52Å | 1.55Å | |
| S5 | O15 | sing | 1.52Å | 1.67Å | |
| O16 | C6 | sing | 1.43Å | 1.46Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| O16 | S6 | sing | 1.52Å | 1.60Å | |
| O36 | S6 | doub | 1.42Å | 1.51Å | |
| S6 | O26 | doub | 1.42Å | 1.53Å | |
| S6 | O46 | sing | 1.52Å | 1.56Å | |
| O32 | HO32 | sing | 0.97Å | 0.95Å | |
| O33 | HO33 | sing | 0.97Å | 0.95Å | |
| O35 | HO35 | sing | 0.97Å | 0.95Å | |
| O44 | HO44 | sing | 0.97Å | 0.95Å | |
| O46 | HO46 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 103.7° | 109.5° |
| C2 | C1 | O1 | 109.5° | 109.5° |
| C2 | C1 | H1 | 112.8° | 109.5° |
| C1 | C2 | C3 | 112.4° | 109.5° |
| C1 | C2 | O12 | 109.1° | 109.5° |
| C1 | C2 | H2 | 107.0° | 109.5° |
| C6 | C1 | O1 | 108.5° | 109.5° |
| C6 | C1 | H1 | 113.8° | 109.4° |
| C1 | C6 | C5 | 115.7° | 109.5° |
| C1 | C6 | O16 | 111.1° | 109.5° |
| C1 | C6 | H6 | 102.0° | 109.4° |
| O1 | C1 | H1 | 108.4° | 109.5° |
| C1 | O1 | S1 | 126.8° | 114.0° |
| O1 | S1 | O3 | 104.3° | 106.4° |
| O1 | S1 | O4 | 107.2° | 106.4° |
| O1 | S1 | O2 | 106.5° | 107.3° |
| O3 | S1 | O4 | 113.7° | 123.1° |
| O3 | S1 | O2 | 111.6° | 106.4° |
| O4 | S1 | O2 | 112.7° | 106.4° |
| S1 | O2 | HO2 | 109.5° | 114.1° |
| C3 | C2 | O12 | 107.2° | 109.4° |
| C3 | C2 | H2 | 109.0° | 109.4° |
| C2 | C3 | C4 | 109.7° | 109.5° |
| C2 | C3 | O13 | 113.3° | 109.5° |
| C2 | C3 | H3 | 104.9° | 109.5° |
| O12 | C2 | H2 | 112.2° | 109.5° |
| C2 | O12 | S2 | 114.8° | 114.0° |
| O22 | S2 | O12 | 111.1° | 106.4° |
| O22 | S2 | O42 | 114.0° | 123.1° |
| O22 | S2 | O32 | 109.4° | 106.4° |
| O12 | S2 | O42 | 101.6° | 106.4° |
| O12 | S2 | O32 | 109.8° | 107.3° |
| O42 | S2 | O32 | 110.8° | 106.4° |
| S2 | O32 | HO32 | 109.5° | 114.0° |
| C4 | C3 | O13 | 103.5° | 109.5° |
| C4 | C3 | H3 | 114.5° | 109.4° |
| C3 | C4 | O14 | 111.9° | 109.4° |
| C3 | C4 | C5 | 117.8° | 109.5° |
| C3 | C4 | H4 | 99.6° | 109.4° |
| O13 | C3 | H3 | 111.0° | 109.5° |
| C3 | O13 | S3 | 123.7° | 114.0° |
| O43 | S3 | O23 | 113.5° | 123.2° |
| O43 | S3 | O33 | 112.4° | 106.3° |
| O43 | S3 | O13 | 107.4° | 106.4° |
| O23 | S3 | O33 | 113.1° | 106.4° |
| O23 | S3 | O13 | 106.8° | 106.5° |
| O33 | S3 | O13 | 102.7° | 107.2° |
| S3 | O33 | HO33 | 109.5° | 114.0° |
| O14 | C4 | C5 | 101.5° | 109.5° |
| O14 | C4 | H4 | 116.4° | 109.4° |
| C4 | O14 | S4 | 125.6° | 114.0° |
| C5 | C4 | H4 | 110.4° | 109.5° |
| C4 | C5 | O15 | 111.5° | 109.5° |
| C4 | C5 | C6 | 113.4° | 109.5° |
| C4 | C5 | H5 | 105.3° | 109.5° |
| O34 | S4 | O24 | 116.3° | 123.2° |
| O34 | S4 | O44 | 112.8° | 106.4° |
| O34 | S4 | O14 | 102.0° | 106.4° |
| O24 | S4 | O44 | 113.7° | 106.4° |
| O24 | S4 | O14 | 108.1° | 106.4° |
| O44 | S4 | O14 | 101.9° | 107.2° |
| S4 | O44 | HO44 | 109.5° | 114.0° |
| O15 | C5 | C6 | 109.6° | 109.5° |
| O15 | C5 | H5 | 109.4° | 109.5° |
| C5 | O15 | S5 | 118.0° | 114.0° |
| C6 | C5 | H5 | 107.3° | 109.5° |
| C5 | C6 | O16 | 102.2° | 109.5° |
| C5 | C6 | H6 | 110.9° | 109.5° |
| O45 | S5 | O25 | 108.9° | 123.2° |
| O45 | S5 | O35 | 113.5° | 106.4° |
| O45 | S5 | O15 | 115.0° | 106.4° |
| O25 | S5 | O35 | 119.4° | 106.4° |
| O25 | S5 | O15 | 101.4° | 106.4° |
| O35 | S5 | O15 | 97.8° | 107.2° |
| S5 | O35 | HO35 | 109.5° | 114.0° |
| O16 | C6 | H6 | 115.5° | 109.5° |
| C6 | O16 | S6 | 123.8° | 114.0° |
| O16 | S6 | O36 | 101.0° | 106.4° |
| O16 | S6 | O26 | 108.5° | 106.4° |
| O16 | S6 | O46 | 106.8° | 107.2° |
| O36 | S6 | O26 | 116.3° | 123.2° |
| O36 | S6 | O46 | 111.6° | 106.4° |
| O26 | S6 | O46 | 111.6° | 106.4° |
| S6 | O46 | HO46 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | O1 | 116.4° | 120.0° |
| C2 | C1 | C6 | H1 | 122.9° | 120.0° |
| C2 | C1 | O1 | H1 | 123.4° | 120.0° |
| C2 | C1 | O1 | S1 | 133.5° | 145.0° |
| C1 | C2 | C3 | O12 | 119.8° | 120.0° |
| C1 | C2 | C3 | H2 | 118.5° | 120.0° |
| C1 | C2 | O12 | H2 | 118.5° | 120.0° |
| C1 | C2 | O12 | S2 | 109.8° | 145.0° |
| C1 | C2 | C3 | C4 | 63.6° | 60.0° |
| C1 | C2 | C3 | O13 | 51.5° | 180.0° |
| C1 | C2 | C3 | H3 | 172.8° | 60.0° |
| C2 | C1 | C6 | C5 | 52.1° | 60.0° |
| C2 | C1 | C6 | O16 | 63.8° | 180.0° |
| C2 | C1 | C6 | H6 | 172.6° | 60.0° |
| C6 | C1 | O1 | H1 | 124.0° | 120.0° |
| C6 | C1 | O1 | S1 | 113.9° | 95.0° |
| C6 | C1 | C2 | C3 | 63.1° | 60.0° |
| C6 | C1 | C2 | O12 | 178.2° | 60.0° |
| C6 | C1 | C2 | H2 | 56.5° | 179.9° |
| C1 | C6 | C5 | C4 | 40.7° | 60.0° |
| C1 | C6 | C5 | O15 | 84.7° | 180.0° |
| C1 | C6 | C5 | O16 | 120.9° | 120.0° |
| C1 | C6 | C5 | H6 | 115.5° | 120.0° |
| C1 | C6 | C5 | H5 | 156.6° | 60.0° |
| C1 | C6 | O16 | H6 | 115.5° | 119.9° |
| C1 | C6 | O16 | S6 | 90.8° | 95.0° |
| C1 | O1 | S1 | O3 | 123.5° | 171.4° |
| C1 | O1 | S1 | O4 | 115.6° | 38.6° |
| C1 | O1 | S1 | O2 | 5.3° | 75.0° |
| O1 | C1 | C2 | C3 | 52.5° | 180.0° |
| O1 | C1 | C2 | O12 | 66.2° | 60.0° |
| O1 | C1 | C2 | H2 | 172.2° | 60.0° |
| O1 | C1 | C6 | C5 | 64.2° | 180.0° |
| O1 | C1 | C6 | O16 | 179.8° | 60.0° |
| O1 | C1 | C6 | H6 | 56.2° | 60.0° |
| H1 | C1 | O1 | S1 | 10.0° | 25.0° |
| H1 | C1 | C2 | C3 | 173.3° | 60.0° |
| H1 | C1 | C2 | O12 | 54.6° | 180.0° |
| H1 | C1 | C2 | H2 | 67.1° | 60.0° |
| H1 | C1 | C6 | C5 | 175.1° | 60.0° |
| H1 | C1 | C6 | O16 | 59.1° | 60.0° |
| H1 | C1 | C6 | H6 | 64.5° | 180.0° |
| O1 | S1 | O3 | O4 | 116.5° | 122.9° |
| O1 | S1 | O3 | O2 | 114.6° | 114.2° |
| O1 | S1 | O4 | O2 | 116.9° | 114.1° |
| O1 | S1 | O2 | HO2 | 117.3° | 180.0° |
| O3 | S1 | O4 | O2 | 128.4° | 122.9° |
| O3 | S1 | O2 | HO2 | 129.4° | 66.4° |
| O4 | S1 | O2 | HO2 | 0.0° | 66.4° |
| C3 | C2 | O12 | H2 | 119.6° | 120.0° |
| C3 | C2 | O12 | S2 | 128.3° | 95.0° |
| C2 | C3 | C4 | O13 | 121.2° | 120.1° |
| C2 | C3 | C4 | H3 | 117.7° | 120.0° |
| C2 | C3 | O13 | H3 | 117.8° | 120.0° |
| C2 | C3 | O13 | S3 | 158.2° | 145.0° |
| C2 | C3 | C4 | O14 | 68.7° | 180.0° |
| C2 | C3 | C4 | C5 | 48.4° | 60.0° |
| C2 | C3 | C4 | H4 | 167.7° | 60.1° |
| C2 | O12 | S2 | O22 | 55.9° | 38.6° |
| C2 | O12 | S2 | O42 | 177.5° | 171.4° |
| C2 | O12 | S2 | O32 | 65.2° | 75.0° |
| O12 | C2 | C3 | C4 | 176.5° | 60.0° |
| O12 | C2 | C3 | O13 | 68.3° | 60.0° |
| O12 | C2 | C3 | H3 | 53.0° | 180.0° |
| H2 | C2 | O12 | S2 | 8.7° | 25.0° |
| H2 | C2 | C3 | C4 | 54.9° | 180.0° |
| H2 | C2 | C3 | O13 | 170.0° | 60.0° |
| H2 | C2 | C3 | H3 | 68.7° | 60.0° |
| O22 | S2 | O12 | O42 | 121.6° | 132.8° |
| O22 | S2 | O12 | O32 | 121.0° | 113.6° |
| O22 | S2 | O42 | O32 | 123.9° | 122.9° |
| O22 | S2 | O32 | HO32 | 0.0° | 66.4° |
| O12 | S2 | O42 | O32 | 116.6° | 114.2° |
| O12 | S2 | O32 | HO32 | 122.1° | 180.0° |
| O42 | S2 | O32 | HO32 | 126.6° | 66.4° |
| C4 | C3 | O13 | H3 | 123.4° | 120.0° |
| C4 | C3 | O13 | S3 | 83.0° | 95.0° |
| C3 | C4 | O14 | C5 | 126.5° | 120.0° |
| C3 | C4 | O14 | H4 | 113.6° | 119.9° |
| C3 | C4 | C5 | H4 | 113.4° | 120.0° |
| C3 | C4 | O14 | S4 | 83.6° | 145.0° |
| C3 | C4 | C5 | O15 | 85.9° | 180.0° |
| C3 | C4 | C5 | C6 | 38.5° | 60.0° |
| C3 | C4 | C5 | H5 | 155.6° | 60.0° |
| C3 | O13 | S3 | O43 | 60.3° | 171.5° |
| C3 | O13 | S3 | O23 | 61.8° | 38.5° |
| C3 | O13 | S3 | O33 | 179.0° | 75.0° |
| O13 | C3 | C4 | O14 | 170.1° | 59.9° |
| O13 | C3 | C4 | C5 | 72.8° | 180.0° |
| O13 | C3 | C4 | H4 | 46.4° | 60.0° |
| H3 | C3 | O13 | S3 | 40.3° | 25.0° |
| H3 | C3 | C4 | O14 | 49.1° | 60.0° |
| H3 | C3 | C4 | C5 | 166.2° | 60.0° |
| H3 | C3 | C4 | H4 | 74.6° | 179.9° |
| O43 | S3 | O23 | O33 | 129.6° | 122.9° |
| O43 | S3 | O23 | O13 | 118.2° | 123.0° |
| O43 | S3 | O33 | O13 | 115.1° | 113.5° |
| O43 | S3 | O33 | HO33 | 0.0° | 66.5° |
| O23 | S3 | O33 | O13 | 114.7° | 113.6° |
| O23 | S3 | O33 | HO33 | 130.1° | 66.4° |
| O13 | S3 | O33 | HO33 | 115.1° | 180.0° |
| O14 | C4 | C5 | H4 | 124.1° | 120.0° |
| C4 | O14 | S4 | O34 | 61.6° | 38.5° |
| C4 | O14 | S4 | O24 | 61.5° | 171.4° |
| C4 | O14 | S4 | O44 | 178.4° | 75.0° |
| O14 | C4 | C5 | O15 | 151.6° | 60.0° |
| O14 | C4 | C5 | C6 | 84.0° | 180.0° |
| O14 | C4 | C5 | H5 | 33.0° | 60.0° |
| C5 | C4 | O14 | S4 | 149.9° | 95.0° |
| C4 | C5 | O15 | C6 | 126.5° | 120.0° |
| C4 | C5 | O15 | H5 | 116.1° | 120.0° |
| C4 | C5 | C6 | H5 | 115.9° | 120.0° |
| C4 | C5 | O15 | S5 | 93.7° | 145.0° |
| C4 | C5 | C6 | O16 | 80.2° | 180.0° |
| C4 | C5 | C6 | H6 | 156.2° | 60.0° |
| H4 | C4 | O14 | S4 | 30.0° | 25.1° |
| H4 | C4 | C5 | O15 | 27.5° | 60.0° |
| H4 | C4 | C5 | C6 | 151.9° | 60.0° |
| H4 | C4 | C5 | H5 | 91.1° | 180.0° |
| O34 | S4 | O24 | O44 | 133.6° | 123.0° |
| O34 | S4 | O24 | O14 | 114.0° | 123.0° |
| O34 | S4 | O44 | O14 | 108.7° | 113.5° |
| O34 | S4 | O44 | HO44 | 0.0° | 66.5° |
| O24 | S4 | O44 | O14 | 116.1° | 113.5° |
| O24 | S4 | O44 | HO44 | 135.2° | 66.5° |
| O14 | S4 | O44 | HO44 | 108.7° | 180.0° |
| O15 | C5 | C6 | H5 | 118.7° | 120.0° |
| C5 | O15 | S5 | O45 | 32.9° | 171.4° |
| C5 | O15 | S5 | O25 | 150.2° | 38.5° |
| C5 | O15 | S5 | O35 | 87.6° | 75.0° |
| O15 | C5 | C6 | O16 | 154.4° | 60.0° |
| O15 | C5 | C6 | H6 | 30.8° | 60.0° |
| C6 | C5 | O15 | S5 | 139.9° | 95.0° |
| C5 | C6 | O16 | H6 | 120.5° | 120.0° |
| C5 | C6 | O16 | S6 | 145.2° | 145.0° |
| H5 | C5 | O15 | S5 | 22.4° | 25.0° |
| H5 | C5 | C6 | O16 | 35.7° | 60.0° |
| H5 | C5 | C6 | H6 | 87.9° | 180.0° |
| O45 | S5 | O25 | O35 | 132.6° | 122.9° |
| O45 | S5 | O25 | O15 | 121.6° | 123.0° |
| O45 | S5 | O35 | O15 | 121.6° | 113.5° |
| O45 | S5 | O35 | HO35 | 0.0° | 66.5° |
| O25 | S5 | O35 | O15 | 107.8° | 113.5° |
| O25 | S5 | O35 | HO35 | 130.6° | 66.5° |
| O15 | S5 | O35 | HO35 | 121.6° | 180.0° |
| C6 | O16 | S6 | O36 | 179.2° | 38.5° |
| C6 | O16 | S6 | O26 | 56.4° | 171.4° |
| C6 | O16 | S6 | O46 | 64.1° | 75.0° |
| H6 | C6 | O16 | S6 | 24.7° | 25.0° |
| O16 | S6 | O36 | O26 | 117.2° | 122.9° |
| O16 | S6 | O36 | O46 | 113.2° | 114.1° |
| O16 | S6 | O26 | O46 | 117.4° | 114.1° |
| O16 | S6 | O46 | HO46 | 109.5° | 180.0° |
| O36 | S6 | O26 | O46 | 129.6° | 123.0° |
| O36 | S6 | O46 | HO46 | 0.0° | 66.5° |
| O26 | S6 | O46 | HO46 | 132.0° | 66.5° |
