56S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.48Å | |
| C03 | C02 | sing | 1.53Å | 1.49Å | |
| C03 | C04 | sing | 1.53Å | 1.49Å | |
| C05 | C04 | sing | 1.53Å | 1.50Å | |
| C05 | C06 | sing | 1.53Å | 1.53Å | |
| C06 | C07 | sing | 1.53Å | 1.53Å | |
| C07 | C08 | sing | 1.53Å | 1.54Å | |
| C08 | C09 | sing | 1.53Å | 1.54Å | |
| C09 | C10 | sing | 1.53Å | 1.54Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| O13 | C12 | doub | 1.21Å | 1.22Å | |
| C12 | O14 | sing | 1.34Å | 1.37Å | |
| O14 | C15 | sing | 1.45Å | 1.39Å | |
| C15 | C17 | sing | 1.53Å | 1.50Å | |
| C15 | C16 | sing | 1.53Å | 1.50Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 118.2° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.4° |
| C01 | C02 | H022 | 107.2° | 109.5° |
| C01 | C02 | H021 | 107.3° | 109.5° |
| C02 | C03 | C04 | 113.8° | 109.5° |
| C03 | C02 | H022 | 107.2° | 109.5° |
| C03 | C02 | H021 | 107.2° | 109.5° |
| C02 | C03 | H031 | 108.4° | 109.5° |
| C02 | C03 | H032 | 108.4° | 109.5° |
| C03 | C04 | C05 | 118.1° | 109.5° |
| C04 | C03 | H031 | 108.4° | 109.4° |
| C04 | C03 | H032 | 108.4° | 109.5° |
| C03 | C04 | H042 | 107.3° | 109.4° |
| C03 | C04 | H041 | 107.3° | 109.5° |
| C04 | C05 | C06 | 115.3° | 109.5° |
| C05 | C04 | H042 | 107.3° | 109.5° |
| C05 | C04 | H041 | 107.3° | 109.5° |
| C04 | C05 | H052 | 108.0° | 109.4° |
| C04 | C05 | H051 | 108.0° | 109.5° |
| C05 | C06 | C07 | 123.7° | 109.4° |
| C06 | C05 | H052 | 108.0° | 109.5° |
| C06 | C05 | H051 | 108.0° | 109.5° |
| C05 | C06 | H062 | 105.8° | 109.5° |
| C05 | C06 | H061 | 105.8° | 109.5° |
| C06 | C07 | C08 | 116.3° | 109.5° |
| C07 | C06 | H062 | 105.8° | 109.4° |
| C07 | C06 | H061 | 105.8° | 109.5° |
| C06 | C07 | H071 | 107.7° | 109.5° |
| C06 | C07 | H072 | 107.7° | 109.5° |
| C07 | C08 | C09 | 120.9° | 109.5° |
| C08 | C07 | H071 | 107.7° | 109.5° |
| C08 | C07 | H072 | 107.7° | 109.4° |
| C07 | C08 | H081 | 106.6° | 109.5° |
| C07 | C08 | H082 | 106.6° | 109.4° |
| C08 | C09 | C10 | 119.9° | 109.5° |
| C09 | C08 | H081 | 106.5° | 109.5° |
| C09 | C08 | H082 | 106.6° | 109.4° |
| C08 | C09 | H091 | 106.8° | 109.4° |
| C08 | C09 | H092 | 106.8° | 109.5° |
| C09 | C10 | C11 | 120.8° | 109.5° |
| C09 | C10 | H102 | 106.6° | 109.5° |
| C09 | C10 | H101 | 106.6° | 109.4° |
| C10 | C09 | H091 | 106.8° | 109.5° |
| C10 | C09 | H092 | 106.8° | 109.5° |
| C10 | C11 | C12 | 122.1° | 109.5° |
| C11 | C10 | H102 | 106.6° | 109.5° |
| C11 | C10 | H101 | 106.6° | 109.5° |
| C10 | C11 | H112 | 106.2° | 109.5° |
| C10 | C11 | H111 | 106.2° | 109.5° |
| C11 | C12 | O13 | 121.6° | 120.0° |
| C11 | C12 | O14 | 119.3° | 120.0° |
| C12 | C11 | H112 | 106.2° | 109.5° |
| C12 | C11 | H111 | 106.2° | 109.5° |
| O13 | C12 | O14 | 116.5° | 120.0° |
| C12 | O14 | C15 | 117.5° | 117.0° |
| O14 | C15 | C17 | 113.1° | 109.5° |
| O14 | C15 | C16 | 112.3° | 109.4° |
| O14 | C15 | H151 | 106.7° | 109.5° |
| C17 | C15 | C16 | 113.1° | 109.4° |
| C17 | C15 | H151 | 105.4° | 109.5° |
| C15 | C17 | H172 | 109.5° | 109.5° |
| C15 | C17 | H173 | 109.5° | 109.5° |
| C15 | C17 | H171 | 109.5° | 109.5° |
| C16 | C15 | H151 | 105.4° | 109.5° |
| C15 | C16 | H162 | 109.5° | 109.5° |
| C15 | C16 | H161 | 109.5° | 109.4° |
| C15 | C16 | H163 | 109.5° | 109.5° |
| H102 | C10 | H101 | 109.4° | 109.5° |
| H172 | C17 | H173 | 109.4° | 109.5° |
| H172 | C17 | H171 | 109.5° | 109.5° |
| H173 | C17 | H171 | 109.5° | 109.4° |
| H011 | C01 | H012 | 109.5° | 109.4° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.4° | 109.5° |
| H022 | C02 | H021 | 109.5° | 109.5° |
| H031 | C03 | H032 | 109.5° | 109.5° |
| H042 | C04 | H041 | 109.5° | 109.4° |
| H052 | C05 | H051 | 109.5° | 109.5° |
| H062 | C06 | H061 | 109.5° | 109.5° |
| H071 | C07 | H072 | 109.4° | 109.5° |
| H081 | C08 | H082 | 109.5° | 109.4° |
| H091 | C09 | H092 | 109.5° | 109.4° |
| H112 | C11 | H111 | 109.4° | 109.5° |
| H162 | C16 | H161 | 109.4° | 109.5° |
| H162 | C16 | H163 | 109.5° | 109.5° |
| H161 | C16 | H163 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H022 | 121.2° | 120.0° |
| C01 | C02 | C03 | H021 | 121.3° | 120.0° |
| C01 | C02 | C03 | C04 | 175.8° | 180.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C01 | C02 | H022 | H021 | 116.1° | 120.0° |
| C01 | C02 | C03 | H031 | 55.1° | 60.0° |
| C01 | C02 | C03 | H032 | 63.6° | 60.0° |
| C02 | C03 | C04 | H031 | 120.6° | 120.0° |
| C02 | C03 | C04 | H032 | 120.6° | 120.0° |
| C02 | C03 | C04 | C05 | 149.1° | 180.0° |
| C03 | C02 | C01 | H011 | 180.0° | 180.0° |
| C03 | C02 | C01 | H012 | 60.0° | 60.0° |
| C03 | C02 | C01 | H013 | 60.0° | 60.0° |
| C03 | C02 | H022 | H021 | 116.0° | 120.0° |
| C02 | C03 | H031 | H032 | 118.0° | 120.0° |
| C02 | C03 | C04 | H042 | 27.9° | 60.0° |
| C02 | C03 | C04 | H041 | 89.6° | 60.0° |
| C03 | C04 | C05 | H042 | 121.2° | 120.0° |
| C03 | C04 | C05 | H041 | 121.2° | 120.1° |
| C03 | C04 | C05 | C06 | 113.2° | 180.0° |
| C04 | C03 | C02 | H022 | 63.0° | 60.0° |
| C04 | C03 | C02 | H021 | 54.5° | 60.0° |
| C04 | C03 | H031 | H032 | 118.1° | 120.0° |
| C03 | C04 | H042 | H041 | 116.1° | 120.0° |
| C03 | C04 | C05 | H052 | 125.9° | 60.0° |
| C03 | C04 | C05 | H051 | 7.6° | 60.0° |
| C04 | C05 | C06 | H052 | 120.9° | 120.0° |
| C04 | C05 | C06 | H051 | 120.8° | 120.0° |
| C04 | C05 | C06 | C07 | 66.2° | 180.0° |
| C05 | C04 | C03 | H031 | 90.3° | 60.0° |
| C05 | C04 | C03 | H032 | 28.5° | 60.0° |
| C05 | C04 | H042 | H041 | 116.1° | 120.0° |
| C04 | C05 | H052 | H051 | 117.3° | 120.0° |
| C04 | C05 | C06 | H062 | 171.9° | 60.1° |
| C04 | C05 | C06 | H061 | 55.8° | 60.0° |
| C05 | C06 | C07 | H062 | 121.9° | 120.0° |
| C05 | C06 | C07 | H061 | 121.9° | 120.0° |
| C05 | C06 | C07 | C08 | 173.9° | 180.0° |
| C06 | C05 | C04 | H042 | 8.0° | 60.0° |
| C06 | C05 | C04 | H041 | 125.6° | 59.9° |
| C06 | C05 | H052 | H051 | 117.3° | 120.0° |
| C05 | C06 | H062 | H061 | 113.6° | 120.1° |
| C05 | C06 | C07 | H071 | 65.0° | 60.0° |
| C05 | C06 | C07 | H072 | 52.9° | 60.0° |
| C06 | C07 | C08 | H071 | 121.0° | 120.0° |
| C06 | C07 | C08 | H072 | 121.0° | 120.0° |
| C06 | C07 | C08 | C09 | 171.4° | 180.0° |
| C07 | C06 | C05 | H052 | 54.7° | 60.0° |
| C07 | C06 | C05 | H051 | 173.0° | 60.0° |
| C07 | C06 | H062 | H061 | 113.6° | 120.0° |
| C06 | C07 | H071 | H072 | 116.9° | 120.1° |
| C06 | C07 | C08 | H081 | 67.1° | 59.9° |
| C06 | C07 | C08 | H082 | 49.8° | 60.0° |
| C07 | C08 | C09 | H081 | 121.6° | 120.1° |
| C07 | C08 | C09 | H082 | 121.6° | 120.0° |
| C07 | C08 | C09 | C10 | 165.0° | 180.0° |
| C08 | C07 | C06 | H062 | 52.0° | 60.0° |
| C08 | C07 | C06 | H061 | 64.2° | 60.0° |
| C08 | C07 | H071 | H072 | 116.9° | 119.9° |
| C07 | C08 | H081 | H082 | 114.9° | 120.0° |
| C07 | C08 | C09 | H091 | 73.5° | 60.0° |
| C07 | C08 | C09 | H092 | 43.6° | 59.9° |
| C08 | C09 | C10 | H091 | 121.5° | 120.0° |
| C08 | C09 | C10 | H092 | 121.5° | 120.1° |
| C08 | C09 | C10 | C11 | 178.0° | 180.0° |
| C08 | C09 | C10 | H102 | 56.4° | 60.0° |
| C08 | C09 | C10 | H101 | 60.4° | 60.1° |
| C09 | C08 | C07 | H071 | 50.3° | 60.0° |
| C09 | C08 | C07 | H072 | 67.6° | 60.0° |
| C09 | C08 | H081 | H082 | 114.8° | 119.9° |
| C08 | C09 | H091 | H092 | 115.3° | 120.0° |
| C09 | C10 | C11 | H102 | 121.6° | 120.0° |
| C09 | C10 | C11 | H101 | 121.6° | 120.0° |
| C09 | C10 | C11 | C12 | 164.4° | 179.9° |
| C09 | C10 | H102 | H101 | 114.9° | 120.0° |
| C10 | C09 | C08 | H081 | 43.4° | 59.9° |
| C10 | C09 | C08 | H082 | 73.4° | 60.0° |
| C10 | C09 | H091 | H092 | 115.3° | 120.0° |
| C09 | C10 | C11 | H112 | 73.9° | 59.9° |
| C09 | C10 | C11 | H111 | 42.6° | 60.0° |
| C10 | C11 | C12 | H112 | 121.8° | 120.0° |
| C10 | C11 | C12 | H111 | 121.8° | 120.0° |
| C10 | C11 | C12 | O13 | 68.0° | 0.1° |
| C10 | C11 | C12 | O14 | 130.9° | 180.0° |
| C11 | C10 | H102 | H101 | 114.9° | 120.0° |
| C11 | C10 | C09 | H091 | 60.5° | 60.0° |
| C11 | C10 | C09 | H092 | 56.6° | 59.9° |
| C10 | C11 | H112 | H111 | 114.3° | 120.0° |
| C11 | C12 | O13 | O14 | 161.6° | 179.9° |
| C11 | C12 | O14 | C15 | 151.9° | 179.9° |
| C12 | C11 | C10 | H102 | 42.8° | 60.1° |
| C12 | C11 | C10 | H101 | 74.0° | 60.0° |
| C12 | C11 | H112 | H111 | 114.3° | 120.0° |
| O13 | C12 | O14 | C15 | 46.1° | 0.0° |
| O13 | C12 | C11 | H112 | 53.8° | 120.0° |
| O13 | C12 | C11 | H111 | 170.3° | 119.9° |
| C12 | O14 | C15 | C17 | 71.6° | 90.0° |
| C12 | O14 | C15 | C16 | 158.9° | 150.0° |
| C12 | O14 | C15 | H151 | 43.9° | 30.0° |
| O14 | C12 | C11 | H112 | 107.3° | 60.0° |
| O14 | C12 | C11 | H111 | 9.2° | 60.0° |
| O14 | C15 | C17 | C16 | 129.0° | 120.0° |
| O14 | C15 | C17 | H151 | 116.3° | 120.0° |
| O14 | C15 | C16 | H151 | 115.8° | 120.0° |
| O14 | C15 | C17 | H172 | 180.0° | 60.0° |
| O14 | C15 | C17 | H173 | 60.0° | 180.0° |
| O14 | C15 | C17 | H171 | 60.0° | 60.0° |
| O14 | C15 | C16 | H162 | 180.0° | 179.9° |
| O14 | C15 | C16 | H161 | 60.0° | 60.0° |
| O14 | C15 | C16 | H163 | 60.0° | 60.0° |
| C17 | C15 | C16 | H151 | 114.7° | 120.0° |
| C15 | C17 | H172 | H173 | 120.0° | 120.0° |
| C15 | C17 | H172 | H171 | 120.0° | 120.0° |
| C15 | C17 | H173 | H171 | 120.0° | 120.0° |
| C17 | C15 | C16 | H162 | 50.5° | 60.1° |
| C17 | C15 | C16 | H161 | 69.5° | 180.0° |
| C17 | C15 | C16 | H163 | 170.5° | 60.0° |
| C16 | C15 | C17 | H172 | 51.0° | 180.0° |
| C16 | C15 | C17 | H173 | 171.0° | 60.0° |
| C16 | C15 | C17 | H171 | 69.0° | 59.9° |
| C15 | C16 | H162 | H161 | 120.0° | 119.9° |
| C15 | C16 | H162 | H163 | 120.1° | 120.0° |
| C15 | C16 | H161 | H163 | 120.0° | 120.0° |
| H102 | C10 | C09 | H091 | 177.9° | 60.0° |
| H102 | C10 | C09 | H092 | 65.0° | 179.9° |
| H102 | C10 | C11 | H112 | 164.5° | 179.9° |
| H102 | C10 | C11 | H111 | 79.0° | 60.0° |
| H101 | C10 | C09 | H091 | 61.1° | 180.0° |
| H101 | C10 | C09 | H092 | 178.2° | 60.1° |
| H101 | C10 | C11 | H112 | 47.7° | 60.0° |
| H101 | C10 | C11 | H111 | 164.2° | 180.0° |
| H151 | C15 | C17 | H172 | 63.7° | 60.0° |
| H151 | C15 | C17 | H173 | 56.3° | 60.0° |
| H151 | C15 | C17 | H171 | 176.3° | 179.9° |
| H151 | C15 | C16 | H162 | 64.2° | 59.9° |
| H151 | C15 | C16 | H161 | 175.8° | 60.0° |
| H151 | C15 | C16 | H163 | 55.8° | 180.0° |
| H172 | C17 | H173 | H171 | 120.0° | 120.0° |
| H011 | C01 | H012 | H013 | 120.0° | 120.1° |
| H011 | C01 | C02 | H022 | 58.8° | 60.0° |
| H011 | C01 | C02 | H021 | 58.7° | 60.0° |
| H012 | C01 | C02 | H022 | 61.2° | 60.0° |
| H012 | C01 | C02 | H021 | 178.8° | 180.0° |
| H013 | C01 | C02 | H022 | 178.8° | 180.0° |
| H013 | C01 | C02 | H021 | 61.3° | 60.0° |
| H022 | C02 | C03 | H031 | 176.4° | 179.9° |
| H022 | C02 | C03 | H032 | 57.6° | 60.0° |
| H021 | C02 | C03 | H031 | 66.1° | 60.0° |
| H021 | C02 | C03 | H032 | 175.2° | 180.0° |
| H031 | C03 | C04 | H042 | 148.5° | 180.0° |
| H031 | C03 | C04 | H041 | 31.0° | 60.0° |
| H032 | C03 | C04 | H042 | 92.7° | 60.0° |
| H032 | C03 | C04 | H041 | 149.7° | 180.0° |
| H042 | C04 | C05 | H052 | 112.8° | 180.0° |
| H042 | C04 | C05 | H051 | 128.9° | 60.0° |
| H041 | C04 | C05 | H052 | 4.7° | 60.1° |
| H041 | C04 | C05 | H051 | 113.6° | 180.0° |
| H052 | C05 | C06 | H062 | 67.2° | 180.0° |
| H052 | C05 | C06 | H061 | 176.7° | 60.0° |
| H051 | C05 | C06 | H062 | 51.1° | 59.9° |
| H051 | C05 | C06 | H061 | 65.1° | 180.0° |
| H062 | C06 | C07 | H071 | 173.0° | 180.0° |
| H062 | C06 | C07 | H072 | 69.0° | 60.0° |
| H061 | C06 | C07 | H071 | 56.9° | 60.0° |
| H061 | C06 | C07 | H072 | 174.9° | 180.0° |
| H071 | C07 | C08 | H081 | 171.9° | 180.0° |
| H071 | C07 | C08 | H082 | 71.3° | 60.0° |
| H072 | C07 | C08 | H081 | 54.0° | 60.1° |
| H072 | C07 | C08 | H082 | 170.8° | 180.0° |
| H081 | C08 | C09 | H091 | 164.9° | 60.1° |
| H081 | C08 | C09 | H092 | 78.1° | 180.0° |
| H082 | C08 | C09 | H091 | 48.1° | 180.0° |
| H082 | C08 | C09 | H092 | 165.2° | 60.0° |
| H162 | C16 | H161 | H163 | 120.0° | 120.1° |
