AB0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | O21 | sing | 1.42Å | 1.43Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å | |
| O21 | C20 | sing | 1.43Å | 1.44Å | |
| C20 | O17 | sing | 1.43Å | 1.44Å | |
| C20 | H201 | sing | 1.10Å | 1.10Å | |
| C20 | H202 | sing | 1.10Å | 1.10Å | |
| O17 | C14 | sing | 1.42Å | 1.44Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | sing | 1.54Å | 1.52Å | |
| C14 | H14 | sing | 1.10Å | 1.10Å | |
| C15 | C10 | sing | 1.52Å | 1.53Å | |
| C15 | H151 | sing | 1.10Å | 1.10Å | |
| C15 | H152 | sing | 1.10Å | 1.10Å | |
| C10 | O11 | sing | 1.42Å | 1.44Å | |
| C10 | C09 | sing | 1.53Å | 1.52Å | |
| C10 | H10 | sing | 1.10Å | 1.10Å | |
| O11 | C05 | sing | 1.44Å | 1.44Å | |
| C05 | C06 | sing | 1.53Å | 1.53Å | |
| C05 | C04 | sing | 1.54Å | 1.53Å | |
| C05 | H05 | sing | 1.10Å | 1.10Å | |
| C06 | C07 | sing | 1.50Å | 1.39Å | |
| C06 | H061 | sing | 1.10Å | 1.10Å | |
| C06 | H062 | sing | 1.10Å | 1.10Å | |
| C07 | C01 | doub | 1.34Å | 1.39Å | |
| C07 | H07 | sing | 1.09Å | 1.08Å | |
| C01 | C02 | sing | 1.49Å | 1.39Å | |
| C01 | H01 | sing | 1.09Å | 1.08Å | |
| C02 | O03 | sing | 1.42Å | 1.44Å | |
| C02 | H021 | sing | 1.10Å | 1.10Å | |
| C02 | H022 | sing | 1.10Å | 1.10Å | |
| O03 | C04 | sing | 1.43Å | 1.44Å | |
| C04 | C08 | sing | 1.54Å | 1.53Å | |
| C04 | H04 | sing | 1.10Å | 1.10Å | |
| C08 | C09 | sing | 1.53Å | 1.53Å | |
| C08 | H08 | sing | 1.10Å | 1.10Å | |
| C08 | O16 | sing | 1.43Å | 1.43Å | |
| O16 | H16 | sing | 0.97Å | 0.95Å | |
| C09 | O12 | sing | 1.43Å | 1.44Å | |
| C09 | H09 | sing | 1.10Å | 1.10Å | |
| O12 | C13 | sing | 1.43Å | 1.44Å | |
| C13 | C18 | sing | 1.53Å | 1.53Å | |
| C13 | H13 | sing | 1.10Å | 1.10Å | |
| C18 | C19 | sing | 1.50Å | 1.53Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C19 | O23 | sing | 1.36Å | 1.23Å | |
| C19 | O24 | doub | 1.22Å | 1.23Å | |
| O23 | H23 | sing | 0.98Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O21 | C22 | H221 | 109.5° | 109.5° |
| O21 | C22 | H222 | 109.5° | 109.5° |
| O21 | C22 | H223 | 109.5° | 109.0° |
| C22 | O21 | C20 | 110.2° | 112.3° |
| H221 | C22 | H222 | 109.5° | 110.0° |
| H221 | C22 | H223 | 109.4° | 109.4° |
| H222 | C22 | H223 | 109.5° | 109.4° |
| O21 | C20 | O17 | 110.9° | 114.1° |
| O21 | C20 | H201 | 109.0° | 109.5° |
| O21 | C20 | H202 | 108.7° | 108.2° |
| O17 | C20 | H201 | 109.0° | 108.2° |
| O17 | C20 | H202 | 108.7° | 109.6° |
| C20 | O17 | C14 | 111.7° | 112.2° |
| H201 | C20 | H202 | 110.6° | 107.0° |
| O17 | C14 | C15 | 110.8° | 109.6° |
| O17 | C14 | C13 | 108.1° | 109.8° |
| O17 | C14 | H14 | 109.2° | 108.0° |
| C15 | C14 | C13 | 108.5° | 110.9° |
| C15 | C14 | H14 | 108.8° | 108.8° |
| C14 | C15 | C10 | 110.6° | 110.2° |
| C14 | C15 | H151 | 109.1° | 110.4° |
| C14 | C15 | H152 | 108.8° | 110.4° |
| C13 | C14 | H14 | 111.5° | 109.8° |
| C14 | C13 | O12 | 110.2° | 110.8° |
| C14 | C13 | C18 | 110.3° | 111.7° |
| C14 | C13 | H13 | 108.4° | 110.5° |
| C10 | C15 | H151 | 109.1° | 110.5° |
| C10 | C15 | H152 | 108.9° | 110.6° |
| C15 | C10 | O11 | 109.9° | 109.8° |
| C15 | C10 | C09 | 107.9° | 109.5° |
| C15 | C10 | H10 | 109.7° | 107.8° |
| H151 | C15 | H152 | 110.3° | 104.7° |
| O11 | C10 | C09 | 107.7° | 109.9° |
| O11 | C10 | H10 | 109.8° | 109.3° |
| C10 | O11 | C05 | 114.4° | 112.2° |
| C09 | C10 | H10 | 111.9° | 110.5° |
| C10 | C09 | C08 | 107.4° | 109.4° |
| C10 | C09 | O12 | 109.0° | 109.7° |
| C10 | C09 | H09 | 111.3° | 111.2° |
| O11 | C05 | C06 | 102.0° | 106.0° |
| O11 | C05 | C04 | 111.1° | 110.5° |
| O11 | C05 | H05 | 115.7° | 108.6° |
| C06 | C05 | C04 | 115.9° | 113.5° |
| C06 | C05 | H05 | 111.0° | 108.1° |
| C05 | C06 | C07 | 119.1° | 116.1° |
| C05 | C06 | H061 | 106.4° | 110.5° |
| C05 | C06 | H062 | 104.1° | 107.8° |
| C04 | C05 | H05 | 101.8° | 109.9° |
| C05 | C04 | O03 | 109.3° | 111.0° |
| C05 | C04 | C08 | 109.0° | 110.7° |
| C05 | C04 | H04 | 108.0° | 110.9° |
| C07 | C06 | H061 | 106.4° | 109.6° |
| C07 | C06 | H062 | 104.2° | 107.6° |
| C06 | C07 | C01 | 132.7° | 125.9° |
| C06 | C07 | H07 | 113.7° | 116.3° |
| H061 | C06 | H062 | 117.3° | 104.6° |
| C01 | C07 | H07 | 113.7° | 117.8° |
| C07 | C01 | C02 | 130.5° | 125.3° |
| C07 | C01 | H01 | 114.7° | 118.0° |
| C02 | C01 | H01 | 114.8° | 116.6° |
| C01 | C02 | O03 | 125.1° | 112.1° |
| C01 | C02 | H021 | 104.6° | 107.9° |
| C01 | C02 | H022 | 100.9° | 111.8° |
| O03 | C02 | H021 | 104.5° | 106.2° |
| O03 | C02 | H022 | 100.9° | 112.0° |
| C02 | O03 | C04 | 119.0° | 114.5° |
| H021 | C02 | H022 | 122.8° | 106.5° |
| O03 | C04 | C08 | 102.9° | 106.4° |
| O03 | C04 | H04 | 113.6° | 109.9° |
| C08 | C04 | H04 | 113.9° | 107.8° |
| C04 | C08 | C09 | 112.0° | 111.1° |
| C04 | C08 | H08 | 107.6° | 110.7° |
| C04 | C08 | O16 | 109.6° | 109.2° |
| C09 | C08 | H08 | 108.0° | 110.6° |
| C09 | C08 | O16 | 109.3° | 109.3° |
| C08 | C09 | O12 | 110.2° | 109.6° |
| C08 | C09 | H09 | 110.2° | 108.3° |
| H08 | C08 | O16 | 110.4° | 105.9° |
| C08 | O16 | H16 | 109.5° | 106.3° |
| O12 | C09 | H09 | 108.7° | 108.6° |
| C09 | O12 | C13 | 110.4° | 112.1° |
| O12 | C13 | C18 | 109.3° | 107.5° |
| O12 | C13 | H13 | 109.4° | 109.1° |
| C18 | C13 | H13 | 109.3° | 107.2° |
| C13 | C18 | C19 | 110.6° | 111.8° |
| C13 | C18 | H181 | 109.1° | 109.0° |
| C13 | C18 | H182 | 108.9° | 109.0° |
| C19 | C18 | H181 | 109.1° | 108.8° |
| C19 | C18 | H182 | 108.8° | 108.7° |
| C18 | C19 | O23 | 120.4° | 109.8° |
| C18 | C19 | O24 | 120.3° | 126.4° |
| H181 | C18 | H182 | 110.3° | 109.4° |
| O23 | C19 | O24 | 119.4° | 123.8° |
| C19 | O23 | H23 | 109.5° | 111.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O21 | C22 | H221 | H222 | 120.0° | 120.4° |
| O21 | C22 | H221 | H223 | 120.0° | 119.4° |
| O21 | C22 | H222 | H223 | 120.0° | 119.4° |
| C22 | O21 | C20 | O17 | 68.0° | 61.4° |
| C22 | O21 | C20 | H201 | 52.0° | 60.0° |
| C22 | O21 | C20 | H202 | 172.6° | 176.3° |
| H221 | C22 | H222 | H223 | 120.0° | 120.2° |
| H221 | C22 | O21 | C20 | 13.4° | 13.4° |
| H222 | C22 | O21 | C20 | 133.4° | 134.1° |
| H223 | C22 | O21 | C20 | 106.6° | 106.3° |
| O21 | C20 | O17 | H201 | 120.0° | 122.1° |
| O21 | C20 | O17 | H202 | 119.4° | 121.5° |
| O21 | C20 | H201 | H202 | 119.4° | 117.1° |
| O21 | C20 | O17 | C14 | 75.7° | 57.9° |
| O17 | C20 | H201 | H202 | 119.4° | 118.0° |
| C20 | O17 | C14 | C15 | 93.7° | 60.0° |
| C20 | O17 | C14 | C13 | 147.5° | 178.0° |
| C20 | O17 | C14 | H14 | 26.1° | 58.4° |
| H201 | C20 | O17 | C14 | 164.3° | 180.0° |
| H202 | C20 | O17 | C14 | 43.7° | 63.7° |
| O17 | C14 | C15 | C13 | 118.6° | 121.3° |
| O17 | C14 | C15 | H14 | 120.0° | 117.9° |
| O17 | C14 | C13 | H14 | 120.0° | 118.6° |
| O17 | C14 | C15 | C10 | 172.7° | 172.6° |
| O17 | C14 | C15 | H151 | 67.3° | 50.3° |
| O17 | C14 | C15 | H152 | 53.2° | 64.9° |
| O17 | C14 | C13 | O12 | 177.7° | 174.9° |
| O17 | C14 | C13 | C18 | 61.6° | 65.3° |
| O17 | C14 | C13 | H13 | 58.0° | 53.9° |
| C15 | C14 | C13 | H14 | 119.8° | 120.2° |
| C14 | C15 | C10 | H151 | 120.0° | 122.2° |
| C14 | C15 | C10 | H152 | 119.5° | 122.4° |
| C14 | C15 | H151 | H152 | 119.5° | 118.8° |
| C14 | C15 | C10 | O11 | 173.1° | 174.8° |
| C14 | C15 | C10 | C09 | 56.0° | 54.1° |
| C14 | C15 | C10 | H10 | 66.1° | 66.2° |
| C15 | C14 | C13 | O12 | 57.5° | 53.7° |
| C15 | C14 | C13 | C18 | 178.2° | 173.5° |
| C15 | C14 | C13 | H13 | 62.2° | 67.3° |
| C13 | C14 | C15 | C10 | 54.2° | 51.3° |
| C13 | C14 | C15 | H151 | 174.1° | 71.0° |
| C13 | C14 | C15 | H152 | 65.4° | 173.7° |
| C14 | C13 | O12 | C09 | 64.7° | 60.5° |
| C14 | C13 | O12 | C18 | 121.4° | 122.3° |
| C14 | C13 | O12 | H13 | 119.0° | 121.8° |
| C14 | C13 | C18 | H13 | 119.0° | 121.1° |
| C14 | C13 | C18 | C19 | 178.7° | 178.9° |
| C14 | C13 | C18 | H181 | 58.7° | 60.8° |
| C14 | C13 | C18 | H182 | 61.8° | 58.6° |
| H14 | C14 | C15 | C10 | 67.3° | 69.5° |
| H14 | C14 | C15 | H151 | 52.7° | 168.2° |
| H14 | C14 | C15 | H152 | 173.2° | 52.9° |
| H14 | C14 | C13 | O12 | 62.3° | 66.6° |
| H14 | C14 | C13 | C18 | 58.4° | 53.3° |
| H14 | C14 | C13 | H13 | 178.0° | 172.5° |
| C10 | C15 | H151 | H152 | 119.5° | 119.1° |
| C15 | C10 | O11 | C09 | 117.2° | 120.5° |
| C15 | C10 | O11 | H10 | 120.7° | 118.0° |
| C15 | C10 | C09 | H10 | 120.7° | 118.6° |
| C15 | C10 | O11 | C05 | 178.5° | 174.8° |
| C15 | C10 | C09 | C08 | 179.7° | 179.9° |
| C15 | C10 | C09 | O12 | 60.9° | 59.8° |
| C15 | C10 | C09 | H09 | 59.0° | 60.3° |
| H151 | C15 | C10 | O11 | 66.9° | 52.6° |
| H151 | C15 | C10 | C09 | 176.0° | 68.1° |
| H151 | C15 | C10 | H10 | 53.9° | 171.6° |
| H152 | C15 | C10 | O11 | 53.6° | 62.8° |
| H152 | C15 | C10 | C09 | 63.6° | 176.5° |
| H152 | C15 | C10 | H10 | 174.4° | 56.2° |
| O11 | C10 | C09 | H10 | 120.8° | 120.8° |
| C10 | O11 | C05 | C06 | 176.7° | 175.4° |
| C10 | O11 | C05 | C04 | 59.3° | 61.2° |
| C10 | O11 | C05 | H05 | 56.1° | 59.5° |
| O11 | C10 | C09 | C08 | 61.1° | 59.2° |
| O11 | C10 | C09 | O12 | 179.5° | 179.6° |
| O11 | C10 | C09 | H09 | 59.6° | 60.3° |
| C09 | C10 | O11 | C05 | 64.3° | 64.7° |
| C10 | C09 | C08 | C04 | 58.3° | 52.5° |
| C10 | C09 | C08 | O12 | 118.6° | 120.4° |
| C10 | C09 | C08 | H09 | 121.5° | 121.3° |
| C10 | C09 | C08 | H08 | 59.9° | 70.8° |
| C10 | C09 | C08 | O16 | 180.0° | 173.1° |
| C10 | C09 | O12 | H09 | 121.5° | 121.7° |
| C10 | C09 | O12 | C13 | 66.4° | 63.7° |
| H10 | C10 | O11 | C05 | 57.8° | 56.8° |
| H10 | C10 | C09 | C08 | 59.6° | 61.5° |
| H10 | C10 | C09 | O12 | 59.7° | 58.8° |
| H10 | C10 | C09 | H09 | 179.6° | 178.9° |
| O11 | C05 | C06 | C04 | 120.8° | 121.5° |
| O11 | C05 | C06 | H05 | 123.8° | 116.2° |
| O11 | C05 | C04 | H05 | 123.8° | 119.8° |
| O11 | C05 | C06 | C07 | 166.1° | 171.3° |
| O11 | C05 | C06 | H061 | 73.8° | 63.2° |
| O11 | C05 | C06 | H062 | 50.8° | 50.6° |
| O11 | C05 | C04 | O03 | 162.6° | 170.7° |
| O11 | C05 | C04 | C08 | 50.8° | 52.7° |
| O11 | C05 | C04 | H04 | 73.4° | 66.8° |
| C06 | C05 | C04 | H05 | 120.5° | 121.2° |
| C05 | C06 | C07 | H061 | 120.0° | 126.0° |
| C05 | C06 | C07 | H062 | 115.4° | 120.9° |
| C05 | C06 | H061 | H062 | 116.0° | 115.8° |
| C05 | C06 | C07 | C01 | 9.1° | 49.5° |
| C05 | C06 | C07 | H07 | 170.9° | 132.4° |
| C06 | C05 | C04 | O03 | 81.7° | 70.3° |
| C06 | C05 | C04 | C08 | 166.5° | 171.7° |
| C06 | C05 | C04 | H04 | 42.3° | 52.1° |
| C04 | C05 | C06 | C07 | 45.4° | 67.2° |
| C04 | C05 | C06 | H061 | 165.4° | 58.3° |
| C04 | C05 | C06 | H062 | 70.0° | 172.1° |
| C05 | C04 | O03 | C02 | 75.4° | 81.7° |
| C05 | C04 | O03 | C08 | 115.8° | 120.6° |
| C05 | C04 | O03 | H04 | 120.7° | 123.0° |
| C05 | C04 | C08 | H04 | 120.6° | 121.4° |
| C05 | C04 | C08 | C09 | 52.7° | 49.8° |
| C05 | C04 | C08 | H08 | 65.7° | 73.5° |
| C05 | C04 | C08 | O16 | 174.2° | 170.3° |
| H05 | C05 | C06 | C07 | 70.0° | 55.1° |
| H05 | C05 | C06 | H061 | 50.0° | 179.5° |
| H05 | C05 | C06 | H062 | 174.6° | 65.7° |
| H05 | C05 | C04 | O03 | 38.8° | 50.9° |
| H05 | C05 | C04 | C08 | 73.0° | 67.1° |
| H05 | C05 | C04 | H04 | 162.8° | 173.3° |
| C07 | C06 | H061 | H062 | 116.0° | 115.1° |
| C06 | C07 | C01 | H07 | 180.0° | 178.0° |
| C06 | C07 | C01 | C02 | 1.3° | 0.4° |
| C06 | C07 | C01 | H01 | 178.7° | 177.9° |
| H061 | C06 | C07 | C01 | 129.2° | 76.5° |
| H061 | C06 | C07 | H07 | 50.9° | 101.6° |
| H062 | C06 | C07 | C01 | 106.2° | 170.4° |
| H062 | C06 | C07 | H07 | 73.7° | 11.6° |
| C07 | C01 | C02 | H01 | 180.0° | 177.5° |
| C07 | C01 | C02 | O03 | 1.6° | 54.9° |
| C07 | C01 | C02 | H021 | 121.6° | 171.6° |
| C07 | C01 | C02 | H022 | 110.1° | 71.6° |
| H07 | C07 | C01 | C02 | 178.7° | 177.6° |
| H07 | C07 | C01 | H01 | 1.3° | 0.1° |
| C01 | C02 | O03 | H021 | 120.0° | 117.6° |
| C01 | C02 | O03 | H022 | 111.7° | 126.5° |
| C01 | C02 | H021 | H022 | 113.5° | 120.1° |
| C01 | C02 | O03 | C04 | 34.9° | 83.8° |
| H01 | C01 | C02 | O03 | 178.4° | 127.5° |
| H01 | C01 | C02 | H021 | 58.4° | 10.9° |
| H01 | C01 | C02 | H022 | 69.9° | 105.9° |
| O03 | C02 | H021 | H022 | 113.5° | 119.5° |
| C02 | O03 | C04 | C08 | 168.9° | 157.7° |
| C02 | O03 | C04 | H04 | 45.3° | 41.3° |
| H021 | C02 | O03 | C04 | 154.9° | 158.6° |
| H022 | C02 | O03 | C04 | 76.8° | 42.7° |
| O03 | C04 | C08 | H04 | 123.4° | 117.8° |
| O03 | C04 | C08 | C09 | 168.7° | 170.5° |
| O03 | C04 | C08 | H08 | 50.2° | 47.3° |
| O03 | C04 | C08 | O16 | 69.8° | 68.9° |
| C04 | C08 | C09 | H08 | 118.2° | 123.3° |
| C04 | C08 | C09 | O16 | 121.7° | 120.5° |
| C04 | C08 | H08 | O16 | 119.6° | 118.3° |
| C04 | C08 | O16 | H16 | 168.2° | 28.3° |
| C04 | C08 | C09 | O12 | 177.0° | 172.9° |
| C04 | C08 | C09 | H09 | 63.1° | 68.8° |
| H04 | C04 | C08 | C09 | 67.9° | 71.7° |
| H04 | C04 | C08 | H08 | 173.6° | 165.1° |
| H04 | C04 | C08 | O16 | 53.6° | 48.9° |
| C09 | C08 | H08 | O16 | 119.4° | 118.2° |
| C09 | C08 | O16 | H16 | 68.7° | 150.0° |
| C08 | C09 | O12 | H09 | 120.8° | 118.1° |
| C08 | C09 | O12 | C13 | 176.0° | 176.1° |
| H08 | C08 | O16 | H16 | 49.9° | 90.9° |
| H08 | C08 | C09 | O12 | 58.7° | 49.6° |
| H08 | C08 | C09 | H09 | 178.6° | 167.9° |
| O16 | C08 | C09 | O12 | 61.3° | 66.5° |
| O16 | C08 | C09 | H09 | 58.5° | 51.8° |
| C09 | O12 | C13 | C18 | 173.9° | 177.3° |
| C09 | O12 | C13 | H13 | 54.3° | 61.3° |
| H09 | C09 | O12 | C13 | 55.1° | 57.9° |
| O12 | C13 | C18 | H13 | 119.7° | 117.2° |
| O12 | C13 | C18 | C19 | 60.0° | 57.2° |
| O12 | C13 | C18 | H181 | 179.9° | 177.5° |
| O12 | C13 | C18 | H182 | 59.5° | 63.1° |
| C13 | C18 | C19 | H181 | 120.0° | 120.5° |
| C13 | C18 | C19 | H182 | 119.5° | 120.4° |
| C13 | C18 | H181 | H182 | 119.5° | 119.1° |
| C13 | C18 | C19 | O23 | 49.6° | 179.6° |
| C13 | C18 | C19 | O24 | 129.9° | 0.5° |
| H13 | C13 | C18 | C19 | 59.6° | 60.0° |
| H13 | C13 | C18 | H181 | 60.4° | 60.3° |
| H13 | C13 | C18 | H182 | 179.2° | 179.7° |
| C19 | C18 | H181 | H182 | 119.5° | 118.7° |
| C18 | C19 | O23 | O24 | 179.5° | 180.0° |
| C18 | C19 | O23 | H23 | 179.5° | 179.9° |
| H181 | C18 | C19 | O23 | 70.5° | 60.0° |
| H181 | C18 | C19 | O24 | 110.0° | 120.0° |
| H182 | C18 | C19 | O23 | 169.1° | 59.2° |
| H182 | C18 | C19 | O24 | 10.4° | 120.9° |
| O24 | C19 | O23 | H23 | 0.0° | 0.0° |
