A1C1K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S02 | O01 | doub | 1.42Å | 1.46Å | |
| O03 | S02 | doub | 1.42Å | 1.47Å | |
| C05 | N04 | sing | 1.47Å | 1.53Å | |
| C06 | C05 | sing | 1.53Å | 1.52Å | |
| C07 | C06 | sing | 1.53Å | 1.45Å | |
| C08 | C07 | sing | 1.53Å | 1.44Å | |
| C09 | C08 | sing | 1.53Å | 1.52Å | |
| N04 | S02 | sing | 1.66Å | 1.69Å | |
| N10 | S02 | sing | 1.66Å | 1.70Å | |
| C11 | N10 | sing | 1.47Å | 1.53Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C13 | C12 | sing | 1.53Å | 1.45Å | |
| C14 | C13 | sing | 1.53Å | 1.45Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| N04 | C09 | sing | 1.47Å | 1.52Å | |
| N10 | C15 | sing | 1.47Å | 1.52Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | 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 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | S02 | O03 | 104.5° | 123.2° |
| O01 | S02 | N04 | 110.3° | 106.4° |
| O01 | S02 | N10 | 113.4° | 106.4° |
| O03 | S02 | N04 | 110.2° | 106.4° |
| O03 | S02 | N10 | 109.8° | 106.4° |
| N04 | C05 | C06 | 112.3° | 108.8° |
| C05 | N04 | S02 | 118.8° | 120.6° |
| C05 | N04 | C09 | 111.6° | 118.8° |
| N04 | C05 | H052 | 108.8° | 109.6° |
| N04 | C05 | H051 | 108.8° | 109.5° |
| C05 | C06 | C07 | 111.4° | 109.3° |
| C06 | C05 | H052 | 108.8° | 109.6° |
| C06 | C05 | H051 | 108.8° | 109.7° |
| C05 | C06 | H061 | 109.0° | 109.4° |
| C05 | C06 | H062 | 109.0° | 109.5° |
| C06 | C07 | C08 | 112.9° | 109.6° |
| C07 | C06 | H061 | 109.0° | 109.6° |
| C07 | C06 | H062 | 109.0° | 109.5° |
| C06 | C07 | H071 | 108.6° | 109.5° |
| C06 | C07 | H072 | 108.6° | 109.4° |
| C07 | C08 | C09 | 111.2° | 109.3° |
| C08 | C07 | H071 | 108.6° | 109.5° |
| C08 | C07 | H072 | 108.6° | 109.5° |
| C07 | C08 | H081 | 109.0° | 109.5° |
| C07 | C08 | H082 | 109.0° | 109.5° |
| C08 | C09 | N04 | 112.5° | 108.8° |
| C09 | C08 | H081 | 109.0° | 109.5° |
| C09 | C08 | H082 | 109.1° | 109.5° |
| C08 | C09 | H092 | 108.7° | 109.6° |
| C08 | C09 | H091 | 108.7° | 109.6° |
| N04 | S02 | N10 | 108.6° | 107.2° |
| S02 | N04 | C09 | 119.1° | 120.6° |
| S02 | N10 | C11 | 119.8° | 120.7° |
| S02 | N10 | C15 | 120.7° | 120.6° |
| N10 | C11 | C12 | 112.2° | 108.8° |
| C11 | N10 | C15 | 109.1° | 118.7° |
| N10 | C11 | H111 | 108.8° | 109.5° |
| N10 | C11 | H112 | 108.8° | 109.6° |
| C11 | C12 | C13 | 111.6° | 109.3° |
| C12 | C11 | H111 | 108.8° | 109.6° |
| C12 | C11 | H112 | 108.8° | 109.8° |
| C11 | C12 | H122 | 108.9° | 109.5° |
| C11 | C12 | H121 | 108.9° | 109.5° |
| C12 | C13 | C14 | 112.4° | 109.6° |
| C12 | C13 | H131 | 108.7° | 109.5° |
| C12 | C13 | H132 | 108.7° | 109.5° |
| C13 | C12 | H122 | 108.9° | 109.5° |
| C13 | C12 | H121 | 108.9° | 109.5° |
| C13 | C14 | C15 | 112.4° | 109.3° |
| C14 | C13 | H131 | 108.7° | 109.5° |
| C14 | C13 | H132 | 108.7° | 109.5° |
| C13 | C14 | H141 | 108.7° | 109.5° |
| C13 | C14 | H142 | 108.7° | 109.5° |
| C14 | C15 | N10 | 112.1° | 108.8° |
| C14 | C15 | H152 | 108.8° | 109.6° |
| C14 | C15 | H151 | 108.8° | 109.6° |
| C15 | C14 | H141 | 108.7° | 109.5° |
| C15 | C14 | H142 | 108.7° | 109.5° |
| N04 | C09 | H092 | 108.7° | 109.6° |
| N04 | C09 | H091 | 108.7° | 109.7° |
| N10 | C15 | H152 | 108.8° | 109.6° |
| N10 | C15 | H151 | 108.8° | 109.7° |
| H131 | C13 | H132 | 109.5° | 109.4° |
| H152 | C15 | H151 | 109.5° | 109.6° |
| H052 | C05 | H051 | 109.5° | 109.6° |
| H061 | C06 | H062 | 109.5° | 109.5° |
| H071 | C07 | H072 | 109.5° | 109.5° |
| H081 | C08 | H082 | 109.4° | 109.5° |
| H092 | C09 | H091 | 109.5° | 109.6° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H122 | C12 | H121 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | S02 | O03 | N04 | 118.5° | 123.0° |
| O01 | S02 | O03 | N10 | 122.0° | 122.9° |
| O01 | S02 | N04 | C05 | 149.0° | 156.4° |
| O01 | S02 | N04 | N10 | 124.9° | 113.5° |
| O01 | S02 | N10 | C11 | 91.2° | 23.5° |
| O01 | S02 | N04 | C09 | 7.1° | 23.5° |
| O01 | S02 | N10 | C15 | 50.0° | 156.5° |
| O03 | S02 | N04 | C05 | 96.1° | 23.5° |
| O03 | S02 | N04 | N10 | 120.2° | 113.5° |
| O03 | S02 | N10 | C11 | 25.3° | 156.5° |
| O03 | S02 | N04 | C09 | 122.0° | 156.4° |
| O03 | S02 | N10 | C15 | 166.5° | 23.6° |
| N04 | C05 | C06 | H052 | 120.4° | 119.8° |
| N04 | C05 | C06 | H051 | 120.4° | 119.8° |
| N04 | C05 | C06 | C07 | 52.6° | 54.6° |
| C05 | N04 | C09 | C08 | 47.5° | 53.6° |
| C05 | N04 | S02 | C09 | 141.8° | 179.9° |
| C05 | N04 | S02 | N10 | 24.1° | 90.1° |
| N04 | C05 | H052 | H051 | 118.8° | 120.2° |
| N04 | C05 | C06 | H061 | 172.8° | 174.6° |
| N04 | C05 | C06 | H062 | 67.8° | 65.4° |
| C05 | N04 | C09 | H092 | 73.0° | 66.2° |
| C05 | N04 | C09 | H091 | 167.9° | 173.5° |
| C05 | C06 | C07 | H061 | 120.3° | 119.9° |
| C05 | C06 | C07 | H062 | 120.3° | 120.0° |
| C05 | C06 | C07 | C08 | 58.9° | 61.4° |
| C06 | C05 | N04 | S02 | 168.2° | 126.4° |
| C06 | C05 | N04 | C09 | 47.3° | 53.5° |
| C06 | C05 | H052 | H051 | 118.7° | 120.5° |
| C05 | C06 | H061 | H062 | 119.1° | 120.0° |
| C05 | C06 | C07 | H071 | 61.6° | 58.7° |
| C05 | C06 | C07 | H072 | 179.4° | 178.6° |
| C06 | C07 | C08 | H071 | 120.5° | 120.0° |
| C06 | C07 | C08 | H072 | 120.5° | 120.0° |
| C06 | C07 | C08 | C09 | 58.8° | 61.4° |
| C07 | C06 | C05 | H052 | 67.9° | 174.4° |
| C07 | C06 | C05 | H051 | 173.0° | 65.2° |
| C07 | C06 | H061 | H062 | 119.1° | 120.1° |
| C06 | C07 | H071 | H072 | 118.5° | 120.0° |
| C06 | C07 | C08 | H081 | 179.1° | 178.7° |
| C06 | C07 | C08 | H082 | 61.5° | 58.6° |
| C07 | C08 | C09 | H081 | 120.3° | 119.9° |
| C07 | C08 | C09 | H082 | 120.3° | 120.0° |
| C07 | C08 | C09 | N04 | 52.8° | 54.6° |
| C08 | C07 | C06 | H061 | 179.2° | 178.7° |
| C08 | C07 | C06 | H062 | 61.4° | 58.6° |
| C08 | C07 | H071 | H072 | 118.4° | 120.0° |
| C07 | C08 | H081 | H082 | 119.2° | 120.1° |
| C07 | C08 | C09 | H092 | 67.6° | 65.1° |
| C07 | C08 | C09 | H091 | 173.3° | 174.6° |
| C08 | C09 | N04 | S02 | 168.2° | 126.4° |
| C08 | C09 | N04 | H092 | 120.5° | 119.8° |
| C08 | C09 | N04 | H091 | 120.5° | 119.9° |
| C09 | C08 | C07 | H071 | 61.7° | 58.7° |
| C09 | C08 | C07 | H072 | 179.3° | 178.6° |
| C09 | C08 | H081 | H082 | 119.2° | 120.1° |
| C08 | C09 | H092 | H091 | 118.6° | 120.3° |
| N04 | S02 | N10 | C11 | 145.8° | 90.0° |
| N04 | S02 | N10 | C15 | 73.0° | 90.0° |
| S02 | N04 | C05 | H052 | 71.4° | 6.5° |
| S02 | N04 | C05 | H051 | 47.8° | 113.7° |
| S02 | N04 | C09 | H092 | 71.4° | 113.9° |
| S02 | N04 | C09 | H091 | 47.7° | 6.4° |
| S02 | N10 | C11 | C15 | 145.2° | 180.0° |
| S02 | N10 | C11 | C12 | 162.2° | 126.4° |
| S02 | N10 | C15 | C14 | 163.6° | 126.4° |
| N10 | S02 | N04 | C09 | 117.7° | 90.0° |
| S02 | N10 | C15 | H152 | 76.0° | 113.8° |
| S02 | N10 | C15 | H151 | 43.2° | 6.5° |
| S02 | N10 | C11 | H111 | 77.3° | 6.6° |
| S02 | N10 | C11 | H112 | 41.8° | 113.6° |
| N10 | C11 | C12 | H111 | 120.4° | 119.7° |
| N10 | C11 | C12 | H112 | 120.4° | 119.9° |
| N10 | C11 | C12 | C13 | 55.3° | 54.7° |
| C11 | N10 | C15 | C14 | 51.6° | 53.6° |
| C11 | N10 | C15 | H152 | 68.8° | 66.2° |
| C11 | N10 | C15 | H151 | 172.0° | 173.5° |
| N10 | C11 | H111 | H112 | 118.8° | 120.3° |
| N10 | C11 | C12 | H122 | 175.6° | 65.3° |
| N10 | C11 | C12 | H121 | 65.0° | 174.6° |
| C11 | C12 | C13 | H122 | 120.3° | 120.0° |
| C11 | C12 | C13 | H121 | 120.3° | 119.9° |
| C11 | C12 | C13 | C14 | 56.2° | 61.4° |
| C12 | C11 | N10 | C15 | 52.5° | 53.6° |
| C11 | C12 | C13 | H131 | 64.2° | 58.7° |
| C11 | C12 | C13 | H132 | 176.6° | 178.6° |
| C12 | C11 | H111 | H112 | 118.7° | 120.5° |
| C11 | C12 | H122 | H121 | 119.0° | 120.0° |
| C12 | C13 | C14 | H131 | 120.4° | 120.0° |
| C12 | C13 | C14 | H132 | 120.4° | 120.1° |
| C12 | C13 | C14 | C15 | 55.8° | 61.3° |
| C12 | C13 | H131 | H132 | 118.7° | 120.0° |
| C13 | C12 | C11 | H111 | 65.1° | 174.4° |
| C13 | C12 | C11 | H112 | 175.7° | 65.3° |
| C13 | C12 | H122 | H121 | 119.0° | 120.1° |
| C12 | C13 | C14 | H141 | 176.2° | 178.7° |
| C12 | C13 | C14 | H142 | 64.6° | 58.6° |
| C13 | C14 | C15 | H141 | 120.4° | 120.0° |
| C13 | C14 | C15 | H142 | 120.4° | 119.9° |
| C13 | C14 | C15 | N10 | 54.1° | 54.6° |
| C14 | C13 | H131 | H132 | 118.7° | 120.0° |
| C13 | C14 | C15 | H152 | 66.3° | 65.2° |
| C13 | C14 | C15 | H151 | 174.5° | 174.6° |
| C14 | C13 | C12 | H122 | 176.5° | 58.6° |
| C14 | C13 | C12 | H121 | 64.1° | 178.7° |
| C13 | C14 | H141 | H142 | 118.7° | 120.1° |
| C14 | C15 | N10 | H152 | 120.4° | 119.8° |
| C14 | C15 | N10 | H151 | 120.4° | 119.9° |
| C15 | C14 | C13 | H131 | 64.6° | 58.7° |
| C15 | C14 | C13 | H132 | 176.2° | 178.6° |
| C14 | C15 | H152 | H151 | 118.8° | 120.3° |
| C15 | C14 | H141 | H142 | 118.7° | 120.1° |
| C09 | N04 | C05 | H052 | 73.1° | 173.4° |
| C09 | N04 | C05 | H051 | 167.7° | 66.4° |
| N04 | C09 | C08 | H081 | 173.1° | 174.6° |
| N04 | C09 | C08 | H082 | 67.5° | 65.4° |
| N04 | C09 | H092 | H091 | 118.6° | 120.4° |
| N10 | C15 | H152 | H151 | 118.8° | 120.3° |
| C15 | N10 | C11 | H111 | 67.9° | 173.4° |
| C15 | N10 | C11 | H112 | 172.9° | 66.4° |
| N10 | C15 | C14 | H141 | 174.5° | 174.6° |
| N10 | C15 | C14 | H142 | 66.4° | 65.3° |
| H131 | C13 | C12 | H122 | 56.1° | 178.6° |
| H131 | C13 | C12 | H121 | 175.5° | 61.3° |
| H131 | C13 | C14 | H141 | 55.8° | 61.3° |
| H131 | C13 | C14 | H142 | 174.9° | 178.6° |
| H132 | C13 | C12 | H122 | 63.1° | 61.5° |
| H132 | C13 | C12 | H121 | 56.3° | 58.6° |
| H132 | C13 | C14 | H141 | 63.4° | 58.6° |
| H132 | C13 | C14 | H142 | 55.8° | 61.5° |
| H152 | C15 | C14 | H141 | 54.1° | 54.8° |
| H152 | C15 | C14 | H142 | 173.2° | 174.9° |
| H151 | C15 | C14 | H141 | 65.1° | 65.5° |
| H151 | C15 | C14 | H142 | 54.1° | 54.6° |
| H052 | C05 | C06 | H061 | 52.4° | 65.6° |
| H052 | C05 | C06 | H062 | 171.8° | 54.4° |
| H051 | C05 | C06 | H061 | 66.7° | 54.8° |
| H051 | C05 | C06 | H062 | 52.7° | 174.8° |
| H061 | C06 | C07 | H071 | 58.7° | 61.3° |
| H061 | C06 | C07 | H072 | 60.3° | 58.7° |
| H062 | C06 | C07 | H071 | 178.1° | 178.6° |
| H062 | C06 | C07 | H072 | 59.1° | 61.4° |
| H071 | C07 | C08 | H081 | 58.6° | 61.3° |
| H071 | C07 | C08 | H082 | 178.0° | 178.6° |
| H072 | C07 | C08 | H081 | 60.4° | 58.7° |
| H072 | C07 | C08 | H082 | 59.0° | 61.4° |
| H081 | C08 | C09 | H092 | 52.6° | 54.8° |
| H081 | C08 | C09 | H091 | 66.4° | 65.5° |
| H082 | C08 | C09 | H092 | 172.1° | 174.9° |
| H082 | C08 | C09 | H091 | 53.0° | 54.6° |
| H111 | C11 | C12 | H122 | 55.2° | 54.4° |
| H111 | C11 | C12 | H121 | 174.6° | 65.6° |
| H112 | C11 | C12 | H122 | 64.0° | 174.7° |
| H112 | C11 | C12 | H121 | 55.4° | 54.7° |
