JKA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O04 | S02 | doub | 1.42Å | 1.43Å | |
| C06 | N05 | sing | 1.46Å | 1.54Å | |
| C06 | C07 | sing | 1.52Å | 1.53Å | |
| N05 | S02 | sing | 1.66Å | 1.69Å | |
| N05 | C11 | sing | 1.47Å | 1.51Å | |
| S02 | O03 | doub | 1.42Å | 1.42Å | |
| S02 | C01 | sing | 1.81Å | 1.70Å | |
| C13 | C12 | sing | 1.52Å | 1.51Å | |
| C13 | C14 | sing | 1.52Å | 1.60Å | |
| O15 | C14 | sing | 1.43Å | 1.38Å | |
| C12 | C11 | sing | 1.53Å | 1.54Å | |
| O08 | C07 | sing | 1.43Å | 1.42Å | |
| C07 | C09 | sing | 1.52Å | 1.56Å | |
| C14 | C09 | sing | 1.52Å | 1.58Å | |
| C11 | C10 | sing | 1.53Å | 1.49Å | |
| C09 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.10Å | 1.10Å | |
| C13 | H132 | sing | 1.08Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.10Å | 1.10Å | |
| C07 | H071 | sing | 1.10Å | 1.10Å | |
| O08 | H081 | sing | 0.97Å | 0.95Å | |
| C09 | H091 | sing | 1.10Å | 1.10Å | |
| C11 | H111 | sing | 1.10Å | 1.10Å | |
| C12 | H122 | sing | 1.10Å | 1.10Å | |
| C12 | H121 | sing | 1.10Å | 1.10Å | |
| C14 | H141 | sing | 1.10Å | 1.10Å | |
| O15 | H151 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O04 | S02 | N05 | 111.8° | 104.3° |
| O04 | S02 | O03 | 113.6° | 121.0° |
| O04 | S02 | C01 | 112.1° | 110.6° |
| N05 | C06 | C07 | 111.0° | 111.7° |
| C06 | N05 | S02 | 118.7° | 119.7° |
| C06 | N05 | C11 | 112.7° | 120.7° |
| N05 | C06 | H062 | 109.1° | 111.2° |
| N05 | C06 | H061 | 109.1° | 107.9° |
| C06 | C07 | O08 | 112.2° | 109.8° |
| C06 | C07 | C09 | 109.7° | 112.5° |
| C07 | C06 | H062 | 109.1° | 111.0° |
| C07 | C06 | H061 | 109.1° | 108.2° |
| C06 | C07 | H071 | 109.7° | 108.1° |
| S02 | N05 | C11 | 116.1° | 119.6° |
| N05 | S02 | O03 | 108.2° | 104.3° |
| N05 | S02 | C01 | 94.1° | 104.4° |
| N05 | C11 | C12 | 106.4° | 110.2° |
| N05 | C11 | C10 | 117.4° | 109.3° |
| N05 | C11 | H111 | 107.6° | 109.2° |
| O03 | S02 | C01 | 115.5° | 110.5° |
| S02 | C01 | H011 | 109.5° | 109.5° |
| S02 | C01 | H012 | 109.5° | 109.5° |
| S02 | C01 | H013 | 109.4° | 109.5° |
| C12 | C13 | C14 | 123.7° | 112.1° |
| C13 | C12 | C11 | 111.6° | 111.4° |
| C12 | C13 | H131 | 105.8° | 108.0° |
| C12 | C13 | H132 | 105.8° | 110.9° |
| C13 | C12 | H122 | 109.0° | 109.3° |
| C13 | C12 | H121 | 108.9° | 109.4° |
| C13 | C14 | O15 | 111.0° | 109.7° |
| C13 | C14 | C09 | 110.2° | 112.9° |
| C14 | C13 | H131 | 105.8° | 108.0° |
| C14 | C13 | H132 | 105.8° | 111.1° |
| C13 | C14 | H141 | 106.2° | 108.1° |
| O15 | C14 | C09 | 113.7° | 110.4° |
| O15 | C14 | H141 | 108.9° | 107.4° |
| C14 | O15 | H151 | 109.5° | 114.0° |
| C12 | C11 | C10 | 109.8° | 109.4° |
| C12 | C11 | H111 | 107.3° | 109.5° |
| C11 | C12 | H122 | 108.9° | 109.3° |
| C11 | C12 | H121 | 108.9° | 109.3° |
| O08 | C07 | C09 | 104.6° | 110.5° |
| O08 | C07 | H071 | 111.2° | 107.5° |
| C07 | O08 | H081 | 109.5° | 114.0° |
| C07 | C09 | C14 | 104.6° | 113.5° |
| C07 | C09 | C10 | 113.8° | 109.5° |
| C09 | C07 | H071 | 109.3° | 108.2° |
| C07 | C09 | H091 | 108.6° | 108.1° |
| C14 | C09 | C10 | 112.3° | 109.7° |
| C14 | C09 | H091 | 108.3° | 108.2° |
| C09 | C14 | H141 | 106.4° | 108.2° |
| C11 | C10 | C09 | 108.2° | 108.1° |
| C11 | C10 | H101 | 109.8° | 109.9° |
| C11 | C10 | H102 | 109.8° | 110.0° |
| C10 | C11 | H111 | 107.9° | 109.2° |
| C09 | C10 | H101 | 109.8° | 109.5° |
| C09 | C10 | H102 | 109.8° | 109.5° |
| C10 | C09 | H091 | 109.0° | 107.6° |
| H101 | C10 | H102 | 109.5° | 109.9° |
| H131 | C13 | H132 | 109.5° | 106.7° |
| H011 | C01 | H012 | 109.5° | 109.4° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.4° |
| H062 | C06 | H061 | 109.5° | 106.7° |
| H122 | C12 | H121 | 109.4° | 108.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O04 | S02 | N05 | C06 | 44.3° | 26.0° |
| O04 | S02 | N05 | O03 | 125.8° | 127.9° |
| O04 | S02 | N05 | C01 | 115.7° | 116.1° |
| O04 | S02 | N05 | C11 | 176.4° | 153.9° |
| O04 | S02 | O03 | C01 | 131.4° | 131.5° |
| O04 | S02 | C01 | H011 | 180.0° | 171.6° |
| O04 | S02 | C01 | H012 | 60.0° | 51.6° |
| O04 | S02 | C01 | H013 | 60.0° | 68.4° |
| N05 | C06 | C07 | H062 | 120.2° | 124.7° |
| N05 | C06 | C07 | H061 | 120.2° | 118.6° |
| C06 | N05 | S02 | C11 | 139.3° | 179.9° |
| C06 | N05 | S02 | O03 | 170.0° | 153.9° |
| C06 | N05 | S02 | C01 | 71.5° | 90.0° |
| C06 | N05 | C11 | C12 | 73.7° | 71.1° |
| N05 | C06 | C07 | O08 | 169.9° | 167.4° |
| N05 | C06 | C07 | C09 | 54.1° | 43.9° |
| C06 | N05 | C11 | C10 | 49.7° | 49.1° |
| N05 | C06 | H062 | H061 | 119.3° | 117.4° |
| N05 | C06 | C07 | H071 | 66.0° | 75.6° |
| C06 | N05 | C11 | H111 | 171.6° | 168.5° |
| C07 | C06 | N05 | S02 | 90.6° | 138.3° |
| C07 | C06 | N05 | C11 | 50.0° | 41.7° |
| C06 | C07 | O08 | C09 | 118.9° | 124.6° |
| C06 | C07 | O08 | H071 | 123.3° | 117.5° |
| C06 | C07 | C09 | H071 | 120.3° | 119.4° |
| C06 | C07 | C09 | C14 | 64.6° | 65.9° |
| C06 | C07 | C09 | C10 | 58.3° | 57.1° |
| C07 | C06 | H062 | H061 | 119.3° | 117.7° |
| C06 | C07 | O08 | H081 | 180.0° | 60.0° |
| C06 | C07 | C09 | H091 | 179.9° | 174.0° |
| N05 | S02 | O03 | C01 | 103.9° | 111.7° |
| S02 | N05 | C11 | C12 | 144.7° | 108.9° |
| S02 | N05 | C11 | C10 | 92.0° | 130.9° |
| N05 | S02 | C01 | H011 | 64.5° | 60.0° |
| N05 | S02 | C01 | H012 | 55.5° | 60.0° |
| N05 | S02 | C01 | H013 | 175.5° | 180.0° |
| S02 | N05 | C06 | H062 | 149.2° | 97.1° |
| S02 | N05 | C06 | H061 | 29.6° | 19.6° |
| S02 | N05 | C11 | H111 | 29.9° | 11.5° |
| C11 | N05 | S02 | O03 | 50.7° | 26.0° |
| C11 | N05 | S02 | C01 | 67.8° | 90.0° |
| N05 | C11 | C12 | C13 | 77.2° | 61.7° |
| N05 | C11 | C12 | C10 | 128.0° | 120.1° |
| N05 | C11 | C12 | H111 | 115.0° | 120.2° |
| N05 | C11 | C10 | H111 | 121.8° | 119.4° |
| N05 | C11 | C10 | C09 | 50.0° | 57.4° |
| N05 | C11 | C10 | H101 | 69.8° | 176.8° |
| N05 | C11 | C10 | H102 | 169.8° | 62.1° |
| C11 | N05 | C06 | H062 | 70.2° | 82.8° |
| C11 | N05 | C06 | H061 | 170.2° | 160.5° |
| N05 | C11 | C12 | H122 | 43.1° | 59.3° |
| N05 | C11 | C12 | H121 | 162.4° | 177.3° |
| O03 | S02 | C01 | H011 | 47.9° | 51.6° |
| O03 | S02 | C01 | H012 | 167.9° | 171.6° |
| O03 | S02 | C01 | H013 | 72.1° | 68.4° |
| S02 | C01 | H011 | H012 | 120.0° | 120.0° |
| S02 | C01 | H011 | H013 | 120.0° | 120.1° |
| S02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C12 | C13 | C14 | H131 | 121.9° | 118.8° |
| C12 | C13 | C14 | H132 | 121.9° | 124.6° |
| C12 | C13 | C14 | O15 | 146.0° | 173.7° |
| C13 | C12 | C11 | H122 | 120.3° | 120.9° |
| C13 | C12 | C11 | H121 | 120.3° | 121.0° |
| C12 | C13 | C14 | C09 | 19.1° | 50.1° |
| C13 | C12 | C11 | C10 | 50.7° | 58.5° |
| C12 | C13 | H131 | H132 | 113.6° | 119.2° |
| C13 | C12 | C11 | H111 | 167.8° | 178.1° |
| C13 | C12 | H122 | H121 | 119.0° | 119.0° |
| C12 | C13 | C14 | H141 | 95.8° | 69.5° |
| C13 | C14 | O15 | C09 | 125.0° | 125.0° |
| C13 | C14 | O15 | H141 | 116.6° | 117.3° |
| C14 | C13 | C12 | C11 | 25.9° | 51.2° |
| C13 | C14 | C09 | C07 | 87.4° | 67.4° |
| C13 | C14 | C09 | H141 | 114.8° | 119.6° |
| C13 | C14 | C09 | C10 | 36.4° | 55.6° |
| C14 | C13 | H131 | H132 | 113.6° | 119.5° |
| C13 | C14 | C09 | H091 | 156.8° | 172.6° |
| C14 | C13 | C12 | H122 | 146.2° | 172.1° |
| C14 | C13 | C12 | H121 | 94.4° | 69.7° |
| C13 | C14 | O15 | H151 | 180.0° | 59.9° |
| O15 | C14 | C09 | C07 | 37.9° | 55.8° |
| O15 | C14 | C09 | H141 | 119.9° | 117.3° |
| O15 | C14 | C09 | C10 | 161.8° | 178.7° |
| O15 | C14 | C13 | H131 | 92.1° | 67.6° |
| O15 | C14 | C13 | H132 | 24.1° | 49.1° |
| O15 | C14 | C09 | H091 | 77.8° | 64.2° |
| C12 | C11 | C10 | H111 | 116.6° | 119.8° |
| C12 | C11 | C10 | C09 | 71.6° | 63.4° |
| C12 | C11 | C10 | H101 | 168.6° | 56.0° |
| C12 | C11 | C10 | H102 | 48.2° | 177.1° |
| C11 | C12 | C13 | H131 | 147.8° | 170.0° |
| C11 | C12 | C13 | H132 | 96.0° | 73.5° |
| C11 | C12 | H122 | H121 | 119.0° | 118.8° |
| O08 | C07 | C09 | H071 | 119.2° | 117.5° |
| O08 | C07 | C09 | C14 | 55.9° | 57.2° |
| O08 | C07 | C09 | C10 | 178.8° | 179.8° |
| O08 | C07 | C06 | H062 | 49.6° | 42.7° |
| O08 | C07 | C06 | H061 | 69.9° | 74.1° |
| O08 | C07 | C09 | H091 | 59.6° | 62.9° |
| C07 | C09 | C14 | C10 | 123.9° | 122.9° |
| C07 | C09 | C14 | H091 | 115.7° | 120.0° |
| C07 | C09 | C10 | C11 | 54.0° | 63.6° |
| C07 | C09 | C10 | H091 | 121.4° | 117.3° |
| C07 | C09 | C10 | H101 | 65.8° | 176.7° |
| C07 | C09 | C10 | H102 | 173.8° | 56.2° |
| C09 | C07 | C06 | H062 | 66.2° | 80.8° |
| C09 | C07 | C06 | H061 | 174.3° | 162.4° |
| C09 | C07 | O08 | H081 | 61.1° | 175.4° |
| C07 | C09 | C14 | H141 | 157.8° | 173.1° |
| C14 | C09 | C10 | C11 | 64.6° | 61.7° |
| C14 | C09 | C10 | H091 | 120.0° | 117.5° |
| C14 | C09 | C10 | H101 | 175.6° | 58.0° |
| C14 | C09 | C10 | H102 | 55.2° | 178.6° |
| C09 | C14 | C13 | H131 | 141.0° | 168.9° |
| C09 | C14 | C13 | H132 | 102.9° | 74.5° |
| C14 | C09 | C07 | H071 | 175.1° | 174.7° |
| C09 | C14 | O15 | H151 | 55.0° | 175.1° |
| C11 | C10 | C09 | H101 | 119.8° | 119.7° |
| C11 | C10 | C09 | H102 | 119.8° | 119.8° |
| C11 | C10 | H101 | H102 | 120.6° | 121.1° |
| C11 | C10 | C09 | H091 | 175.4° | 179.1° |
| C10 | C11 | C12 | H122 | 171.1° | 179.4° |
| C10 | C11 | C12 | H121 | 69.6° | 62.6° |
| C09 | C10 | H101 | H102 | 120.6° | 120.3° |
| C10 | C09 | C07 | H071 | 62.0° | 62.3° |
| C09 | C10 | C11 | H111 | 171.8° | 176.8° |
| C10 | C09 | C14 | H141 | 78.3° | 64.0° |
| H101 | C10 | C09 | H091 | 55.6° | 59.4° |
| H101 | C10 | C11 | H111 | 51.9° | 63.8° |
| H102 | C10 | C09 | H091 | 64.8° | 61.1° |
| H102 | C10 | C11 | H111 | 68.5° | 57.3° |
| H131 | C13 | C12 | H122 | 91.8° | 69.1° |
| H131 | C13 | C12 | H121 | 27.5° | 49.0° |
| H131 | C13 | C14 | H141 | 26.1° | 49.3° |
| H132 | C13 | C12 | H122 | 24.3° | 47.4° |
| H132 | C13 | C12 | H121 | 143.6° | 165.5° |
| H132 | C13 | C14 | H141 | 142.3° | 165.9° |
| H011 | C01 | H012 | H013 | 120.0° | 119.9° |
| H062 | C06 | C07 | H071 | 173.8° | 159.8° |
| H061 | C06 | C07 | H071 | 54.2° | 43.0° |
| H071 | C07 | O08 | H081 | 56.7° | 57.4° |
| H071 | C07 | C09 | H091 | 59.6° | 54.6° |
| H091 | C09 | C14 | H141 | 42.1° | 53.0° |
| H111 | C11 | C12 | H122 | 71.9° | 60.9° |
| H111 | C11 | C12 | H121 | 47.4° | 57.1° |
| H141 | C14 | O15 | H151 | 63.4° | 57.3° |
