JKJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | O02 | sing | 1.43Å | 1.44Å | |
| O02 | C03 | sing | 1.43Å | 1.45Å | |
| O15 | S13 | doub | 1.42Å | 1.41Å | |
| C03 | C04 | sing | 1.53Å | 1.55Å | |
| C12 | C11 | sing | 1.53Å | 1.55Å | |
| C12 | C06 | sing | 1.53Å | 1.56Å | |
| S13 | N05 | sing | 1.66Å | 1.72Å | |
| S13 | O14 | doub | 1.42Å | 1.42Å | |
| S13 | C16 | sing | 1.81Å | 1.74Å | |
| C11 | C09 | sing | 1.53Å | 1.55Å | |
| N05 | C04 | sing | 1.48Å | 1.56Å | |
| N05 | C06 | sing | 1.48Å | 1.49Å | |
| C04 | C09 | sing | 1.54Å | 1.60Å | |
| C06 | C07 | sing | 1.53Å | 1.55Å | |
| C09 | O10 | sing | 1.43Å | 1.45Å | |
| C09 | C08 | sing | 1.53Å | 1.54Å | |
| C07 | C08 | sing | 1.53Å | 1.53Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| O10 | H101 | sing | 0.97Å | 0.95Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O02 | C03 | 113.6° | 114.0° |
| O02 | C01 | H013 | 109.5° | 109.5° |
| O02 | C01 | H011 | 109.5° | 109.5° |
| O02 | C01 | H012 | 109.4° | 109.4° |
| O02 | C03 | C04 | 104.3° | 109.5° |
| O02 | C03 | H031 | 110.8° | 109.4° |
| O02 | C03 | H032 | 110.7° | 109.4° |
| O15 | S13 | N05 | 111.1° | 104.2° |
| O15 | S13 | O14 | 111.9° | 121.0° |
| O15 | S13 | C16 | 108.5° | 110.6° |
| C03 | C04 | N05 | 109.4° | 110.0° |
| C03 | C04 | C09 | 108.3° | 110.0° |
| C04 | C03 | H031 | 110.8° | 109.5° |
| C04 | C03 | H032 | 110.8° | 109.5° |
| C03 | C04 | H041 | 109.4° | 109.9° |
| C11 | C12 | C06 | 112.6° | 109.6° |
| C12 | C11 | C09 | 109.7° | 110.0° |
| C12 | C11 | H112 | 109.4° | 109.5° |
| C12 | C11 | H111 | 109.4° | 109.3° |
| C11 | C12 | H122 | 108.7° | 109.5° |
| C11 | C12 | H121 | 108.7° | 109.5° |
| C12 | C06 | N05 | 109.0° | 108.0° |
| C12 | C06 | C07 | 103.8° | 108.7° |
| C12 | C06 | H061 | 110.9° | 111.0° |
| C06 | C12 | H122 | 108.7° | 109.4° |
| C06 | C12 | H121 | 108.7° | 109.4° |
| N05 | S13 | O14 | 107.6° | 104.2° |
| N05 | S13 | C16 | 109.4° | 104.5° |
| S13 | N05 | C04 | 120.0° | 122.1° |
| S13 | N05 | C06 | 127.5° | 122.1° |
| O14 | S13 | C16 | 108.2° | 110.6° |
| S13 | C16 | H162 | 109.5° | 109.5° |
| S13 | C16 | H163 | 109.5° | 109.4° |
| S13 | C16 | H161 | 109.5° | 109.5° |
| C11 | C09 | C04 | 106.1° | 109.0° |
| C11 | C09 | O10 | 113.5° | 109.7° |
| C11 | C09 | C08 | 106.2° | 109.2° |
| C09 | C11 | H112 | 109.4° | 109.4° |
| C09 | C11 | H111 | 109.4° | 109.3° |
| C04 | N05 | C06 | 110.7° | 115.8° |
| N05 | C04 | C09 | 111.5° | 106.7° |
| N05 | C04 | H041 | 109.4° | 110.1° |
| N05 | C06 | C07 | 110.1° | 108.0° |
| N05 | C06 | H061 | 111.8° | 110.5° |
| C04 | C09 | O10 | 109.7° | 109.6° |
| C04 | C09 | C08 | 109.8° | 109.0° |
| C09 | C04 | H041 | 108.8° | 110.0° |
| C06 | C07 | C08 | 112.8° | 109.6° |
| C07 | C06 | H061 | 111.0° | 110.6° |
| C06 | C07 | H072 | 108.6° | 109.5° |
| C06 | C07 | H071 | 108.6° | 109.4° |
| O10 | C09 | C08 | 111.4° | 110.3° |
| C09 | O10 | H101 | 109.5° | 113.9° |
| C09 | C08 | C07 | 110.5° | 110.0° |
| C09 | C08 | H082 | 109.2° | 109.4° |
| C09 | C08 | H081 | 109.2° | 109.3° |
| C08 | C07 | H072 | 108.6° | 109.5° |
| C08 | C07 | H071 | 108.7° | 109.5° |
| C07 | C08 | H082 | 109.2° | 109.4° |
| C07 | C08 | H081 | 109.2° | 109.4° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H031 | C03 | H032 | 109.5° | 109.5° |
| H072 | C07 | H071 | 109.5° | 109.4° |
| H082 | C08 | H081 | 109.5° | 109.4° |
| H112 | C11 | H111 | 109.5° | 109.4° |
| H122 | C12 | H121 | 109.5° | 109.4° |
| H162 | C16 | H163 | 109.4° | 109.5° |
| H162 | C16 | H161 | 109.5° | 109.5° |
| H163 | C16 | H161 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O02 | C03 | C04 | 177.9° | 180.0° |
| O02 | C01 | H013 | H011 | 120.0° | 120.0° |
| O02 | C01 | H013 | H012 | 120.0° | 120.0° |
| O02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C01 | O02 | C03 | H031 | 58.7° | 60.0° |
| C01 | O02 | C03 | H032 | 62.9° | 60.0° |
| O02 | C03 | C04 | H031 | 119.2° | 120.0° |
| O02 | C03 | C04 | H032 | 119.1° | 120.0° |
| O02 | C03 | C04 | N05 | 51.6° | 67.7° |
| O02 | C03 | C04 | C09 | 173.2° | 175.0° |
| C03 | O02 | C01 | H013 | 180.0° | 60.0° |
| C03 | O02 | C01 | H011 | 60.0° | 60.0° |
| C03 | O02 | C01 | H012 | 60.0° | 180.0° |
| O02 | C03 | H031 | H032 | 122.4° | 119.9° |
| O02 | C03 | C04 | H041 | 68.2° | 53.7° |
| O15 | S13 | N05 | O14 | 122.8° | 127.8° |
| O15 | S13 | N05 | C16 | 119.8° | 116.1° |
| O15 | S13 | O14 | C16 | 119.6° | 131.6° |
| O15 | S13 | N05 | C04 | 87.9° | 26.1° |
| O15 | S13 | N05 | C06 | 108.5° | 153.9° |
| O15 | S13 | C16 | H162 | 180.0° | 171.6° |
| O15 | S13 | C16 | H163 | 60.0° | 68.4° |
| O15 | S13 | C16 | H161 | 60.0° | 51.6° |
| C03 | C04 | N05 | S13 | 80.4° | 60.7° |
| C03 | C04 | C09 | C11 | 57.8° | 59.8° |
| C03 | C04 | N05 | C09 | 119.8° | 119.3° |
| C03 | C04 | N05 | H041 | 119.8° | 121.3° |
| C03 | C04 | N05 | C06 | 113.5° | 119.3° |
| C03 | C04 | C09 | H041 | 118.9° | 121.2° |
| C03 | C04 | C09 | O10 | 65.1° | 60.3° |
| C03 | C04 | C09 | C08 | 172.2° | 178.8° |
| C04 | C03 | H031 | H032 | 122.4° | 120.0° |
| C11 | C12 | C06 | H122 | 120.5° | 120.1° |
| C11 | C12 | C06 | H121 | 120.5° | 120.0° |
| C12 | C11 | C09 | H112 | 120.0° | 120.2° |
| C12 | C11 | C09 | H111 | 120.0° | 120.0° |
| C11 | C12 | C06 | N05 | 60.8° | 56.5° |
| C12 | C11 | C09 | C04 | 55.3° | 59.9° |
| C11 | C12 | C06 | C07 | 56.5° | 60.4° |
| C12 | C11 | C09 | O10 | 175.8° | 180.0° |
| C12 | C11 | C09 | C08 | 61.5° | 59.0° |
| C11 | C12 | C06 | H061 | 175.8° | 177.8° |
| C12 | C11 | H112 | H111 | 119.9° | 119.7° |
| C11 | C12 | H122 | H121 | 118.6° | 120.0° |
| C12 | C06 | N05 | S13 | 141.7° | 121.3° |
| C06 | C12 | C11 | C09 | 2.7° | 0.7° |
| C12 | C06 | N05 | C04 | 53.5° | 58.6° |
| C12 | C06 | N05 | C07 | 113.2° | 117.3° |
| C12 | C06 | N05 | H061 | 122.9° | 121.6° |
| C12 | C06 | C07 | H061 | 119.2° | 122.1° |
| C12 | C06 | C07 | C08 | 60.4° | 60.4° |
| C12 | C06 | C07 | H072 | 179.1° | 179.5° |
| C12 | C06 | C07 | H071 | 60.1° | 59.6° |
| C06 | C12 | C11 | H112 | 117.3° | 119.5° |
| C06 | C12 | C11 | H111 | 122.7° | 120.7° |
| C06 | C12 | H122 | H121 | 118.6° | 119.9° |
| N05 | S13 | O14 | C16 | 118.2° | 111.7° |
| S13 | N05 | C04 | C06 | 166.1° | 180.0° |
| S13 | N05 | C04 | C09 | 159.8° | 180.0° |
| S13 | N05 | C06 | C07 | 105.1° | 121.3° |
| S13 | N05 | C04 | H041 | 39.4° | 60.6° |
| S13 | N05 | C06 | H061 | 18.8° | 0.3° |
| N05 | S13 | C16 | H162 | 58.6° | 60.0° |
| N05 | S13 | C16 | H163 | 61.3° | 180.0° |
| N05 | S13 | C16 | H161 | 178.7° | 60.0° |
| O14 | S13 | N05 | C04 | 149.3° | 153.9° |
| O14 | S13 | N05 | C06 | 14.3° | 26.1° |
| O14 | S13 | C16 | H162 | 58.3° | 51.6° |
| O14 | S13 | C16 | H163 | 178.3° | 68.4° |
| O14 | S13 | C16 | H161 | 61.7° | 171.6° |
| C16 | S13 | N05 | C04 | 31.9° | 90.0° |
| C16 | S13 | N05 | C06 | 131.7° | 90.0° |
| S13 | C16 | H162 | H163 | 120.0° | 120.0° |
| S13 | C16 | H162 | H161 | 120.0° | 120.0° |
| S13 | C16 | H163 | H161 | 120.0° | 120.0° |
| C11 | C09 | C04 | N05 | 62.6° | 59.5° |
| C11 | C09 | C04 | O10 | 123.0° | 120.1° |
| C11 | C09 | C04 | C08 | 114.3° | 119.1° |
| C11 | C09 | O10 | C08 | 119.8° | 120.3° |
| C11 | C09 | C08 | C07 | 58.4° | 59.0° |
| C11 | C09 | C04 | H041 | 176.7° | 179.0° |
| C11 | C09 | C08 | H082 | 61.7° | 179.2° |
| C11 | C09 | C08 | H081 | 178.6° | 61.1° |
| C11 | C09 | O10 | H101 | 180.0° | 60.4° |
| C09 | C11 | H112 | H111 | 119.9° | 119.7° |
| C09 | C11 | C12 | H122 | 117.7° | 119.4° |
| C09 | C11 | C12 | H121 | 123.2° | 120.7° |
| N05 | C04 | C09 | H041 | 120.7° | 119.5° |
| C04 | N05 | C06 | C07 | 59.8° | 58.7° |
| N05 | C04 | C09 | O10 | 174.5° | 179.6° |
| N05 | C04 | C09 | C08 | 51.8° | 59.5° |
| N05 | C04 | C03 | H031 | 67.6° | 52.3° |
| N05 | C04 | C03 | H032 | 170.7° | 172.3° |
| C04 | N05 | C06 | H061 | 176.4° | 179.7° |
| C06 | N05 | C04 | C09 | 6.3° | 0.0° |
| N05 | C06 | C07 | H061 | 124.3° | 121.0° |
| N05 | C06 | C07 | C08 | 56.1° | 56.5° |
| C06 | N05 | C04 | H041 | 126.7° | 119.4° |
| N05 | C06 | C07 | H072 | 64.3° | 63.6° |
| N05 | C06 | C07 | H071 | 176.7° | 176.5° |
| N05 | C06 | C12 | H122 | 59.7° | 176.5° |
| N05 | C06 | C12 | H121 | 178.8° | 63.6° |
| C04 | C09 | O10 | C08 | 121.7° | 120.0° |
| C04 | C09 | C08 | C07 | 55.9° | 59.9° |
| C09 | C04 | C03 | H031 | 54.0° | 65.0° |
| C09 | C04 | C03 | H032 | 67.6° | 55.0° |
| C04 | C09 | C08 | H082 | 176.0° | 60.3° |
| C04 | C09 | C08 | H081 | 64.3° | 180.0° |
| C04 | C09 | O10 | H101 | 61.6° | 180.0° |
| C04 | C09 | C11 | H112 | 175.3° | 60.3° |
| C04 | C09 | C11 | H111 | 64.8° | 179.9° |
| C06 | C07 | C08 | C09 | 3.6° | 0.7° |
| C06 | C07 | C08 | H072 | 120.5° | 120.0° |
| C06 | C07 | C08 | H071 | 120.5° | 120.0° |
| C06 | C07 | H072 | H071 | 118.5° | 119.9° |
| C06 | C07 | C08 | H082 | 123.7° | 119.5° |
| C06 | C07 | C08 | H081 | 116.6° | 120.7° |
| C07 | C06 | C12 | H122 | 177.0° | 59.7° |
| C07 | C06 | C12 | H121 | 64.0° | 179.6° |
| O10 | C09 | C08 | C07 | 177.6° | 179.7° |
| O10 | C09 | C04 | H041 | 53.8° | 60.9° |
| O10 | C09 | C08 | H082 | 62.3° | 60.1° |
| O10 | C09 | C08 | H081 | 57.4° | 59.5° |
| O10 | C09 | C11 | H112 | 64.2° | 59.7° |
| O10 | C09 | C11 | H111 | 55.8° | 60.0° |
| C09 | C08 | C07 | H082 | 120.2° | 120.2° |
| C09 | C08 | C07 | H081 | 120.2° | 120.0° |
| C08 | C09 | C04 | H041 | 68.9° | 59.9° |
| C09 | C08 | C07 | H072 | 124.1° | 120.7° |
| C09 | C08 | C07 | H071 | 117.0° | 119.4° |
| C09 | C08 | H082 | H081 | 119.5° | 119.6° |
| C08 | C09 | O10 | H101 | 60.2° | 59.9° |
| C08 | C09 | C11 | H112 | 58.5° | 179.3° |
| C08 | C09 | C11 | H111 | 178.5° | 61.0° |
| C08 | C07 | C06 | H061 | 179.6° | 177.5° |
| C08 | C07 | H072 | H071 | 118.5° | 120.0° |
| C07 | C08 | H082 | H081 | 119.5° | 119.8° |
| H013 | C01 | H011 | H012 | 120.0° | 120.0° |
| H031 | C03 | C04 | H041 | 172.6° | 173.7° |
| H032 | C03 | C04 | H041 | 50.9° | 66.3° |
| H061 | C06 | C07 | H072 | 60.0° | 57.4° |
| H061 | C06 | C07 | H071 | 59.0° | 62.5° |
| H061 | C06 | C12 | H122 | 63.8° | 62.2° |
| H061 | C06 | C12 | H121 | 55.3° | 57.7° |
| H072 | C07 | C08 | H082 | 115.8° | 0.5° |
| H072 | C07 | C08 | H081 | 3.9° | 119.3° |
| H071 | C07 | C08 | H082 | 3.2° | 120.5° |
| H071 | C07 | C08 | H081 | 122.9° | 0.7° |
| H112 | C11 | C12 | H122 | 122.2° | 120.5° |
| H112 | C11 | C12 | H121 | 3.2° | 0.5° |
| H111 | C11 | C12 | H122 | 2.3° | 0.6° |
| H111 | C11 | C12 | H121 | 116.8° | 119.3° |
| H162 | C16 | H163 | H161 | 120.0° | 120.0° |
