7-(1,1-dioxo-1h-benzo[d]isothiazol-3-yloxymethyl)-2-(oxalyl-amino)-4,7-dihydro-5h-thieno[2,3-c]pyran-3-carboxylic acid (DBD) Summary
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- 7-(1,1-dioxo-1h-benzo[d]isothiazol-3-yloxymethyl)-2-(oxalyl-amino)-4,7-dihydro-5h-thieno[2,3-c]pyran-3-carboxylic acid (DBD) Summary
- Dihedrals
Dihedrals Table
| Dih. | Atom names | Experimental | Type |
|---|---|---|---|
| 1 | O1.1-C2.2-C3.3-C4.43-2-1-0 O1.4-C2.3-C3.2-C4.1 | -6.769 | Rigid Ring |
| 2 | O1.1-C2.2-C3.3-S7.76-2-1-0 O1.7-C2.3-C3.2-S7.1 | 166.276 | Rigid Ring |
| 3 | O1.1-C2.2-C19.19-O20.2019-18-1-0 O1.20-C2.19-C19.2-O20.1 | -54.003 | Flexible |
| 4 | O1.1-C6.6-C5.5-C4.43-4-5-0 O1.4-C6.5-C5.6-C4.1 | -58.82 | Flexible Ring |
| 5 | C2.2-O1.1-C6.6-C5.54-5-0-1 C2.5-O1.6-C6.1-C5.2 | 63.51 | Flexible Ring |
| 6 | C2.2-C3.3-C4.4-C5.54-3-2-1 C2.5-C3.4-C4.3-C5.2 | 3.976 | Rigid Ring |
| 7 | C2.2-C3.3-C4.4-C9.98-3-2-1 C2.9-C3.4-C4.3-C9.2 | 175.62 | Rigid Ring |
| 8 | C2.2-C3.3-S7.7-C8.87-6-2-1 C2.8-C3.7-S7.3-C8.2 | -174.128 | Rigid Ring |
| 9 | C2.2-C19.19-O20.20-C21.2120-19-18-1 C2.21-C19.20-O20.19-C21.2 | -73.134 | Flexible |
| 10 | C3.3-C2.2-C19.19-O20.2019-18-1-2 C3.20-C2.19-C19.2-O20.3 | -172.014 | Flexible |
| 11 | C3.3-C4.4-C5.5-C6.65-4-3-2 C3.6-C4.5-C5.4-C6.3 | 27.487 | Rigid Ring |
| 12 | C3.3-C4.4-C9.9-C8.87-8-3-2 C3.8-C4.9-C9.4-C8.3 | -3.277 | Rigid Ring |
| 13 | C3.3-C4.4-C9.9-C10.109-8-3-2 C3.10-C4.9-C9.4-C10.3 | 174.882 | Rigid |
| 14 | C3.3-S7.7-C8.8-C9.98-7-6-2 C3.9-S7.8-C8.7-C9.3 | -1.763 | Rigid Ring |
| 15 | C3.3-S7.7-C8.8-N13.1312-7-6-2 C3.13-S7.8-C8.7-N13.3 | -178.864 | Rigid |
| 16 | C4.4-C3.3-C2.2-C19.1918-1-2-3 C4.19-C3.2-C2.3-C19.4 | 106.902 | Rigid |
| 17 | C4.4-C3.3-S7.7-C8.87-6-2-3 C4.8-C3.7-S7.3-C8.4 | -0.381 | Rigid Ring |
| 18 | C4.4-C9.9-C8.8-S7.76-7-8-3 C4.7-C9.8-C8.9-S7.4 | 3.103 | Rigid Ring |
| 19 | C4.4-C9.9-C8.8-N13.1312-7-8-3 C4.13-C9.8-C8.9-N13.4 | -179.777 | Rigid |
| 20 | C4.4-C9.9-C10.10-O11.1110-9-8-3 C4.11-C9.10-C10.9-O11.4 | -21.9 | Rigid |
| 21 | C4.4-C9.9-C10.10-O12.1211-9-8-3 C4.12-C9.10-C10.9-O12.4 | 157.585 | Rigid |
| 22 | C5.5-C4.4-C3.3-S7.76-2-3-4 C5.7-C4.3-C3.4-S7.5 | -169.452 | Rigid Ring |
| 23 | C5.5-C4.4-C9.9-C8.87-8-3-4 C5.8-C4.9-C9.4-C8.5 | 168.034 | Rigid Ring |
| 24 | C5.5-C4.4-C9.9-C10.109-8-3-4 C5.10-C4.9-C9.4-C10.5 | -13.807 | Rigid |
| 25 | C6.6-O1.1-C2.2-C3.32-1-0-5 C6.3-O1.2-C2.1-C3.6 | -27.283 | Flexible Ring |
| 26 | C6.6-O1.1-C2.2-C19.1918-1-0-5 C6.19-O1.2-C2.1-C19.6 | -148.602 | Flexible |
| 27 | C6.6-C5.5-C4.4-C9.98-3-4-5 C6.9-C5.4-C4.5-C9.6 | -143.143 | Rigid Ring |
| 28 | S7.7-C3.3-C2.2-C19.1918-1-2-6 S7.19-C3.2-C2.3-C19.7 | -80.054 | Rigid |
| 29 | S7.7-C3.3-C4.4-C9.98-3-2-6 S7.9-C3.4-C4.3-C9.7 | 2.193 | Rigid Ring |
| 30 | S7.7-C8.8-C9.9-C10.109-8-7-6 S7.10-C8.9-C9.8-C10.7 | -175.194 | Rigid |
| 31 | S7.7-C8.8-N13.13-C14.1413-12-7-6 S7.14-C8.13-N13.8-C14.7 | 7.926 | Rigid |
| 32 | C8.8-C9.9-C10.10-O11.1110-9-8-7 C8.11-C9.10-C10.9-O11.8 | 155.984 | Rigid |
| 33 | C8.8-C9.9-C10.10-O12.1211-9-8-7 C8.12-C9.10-C10.9-O12.8 | -24.531 | Rigid |
| 34 | C8.8-N13.13-C14.14-C15.1514-13-12-7 C8.15-N13.14-C14.13-C15.8 | 176.082 | Rigid |
| 35 | C8.8-N13.13-C14.14-O18.1817-13-12-7 C8.18-N13.14-C14.13-O18.8 | -7.128 | Rigid |
| 36 | C9.9-C8.8-N13.13-C14.1413-12-7-8 C9.14-C8.13-N13.8-C14.9 | -169.082 | Rigid |
| 37 | C10.10-C9.9-C8.8-N13.1312-7-8-9 C10.13-C9.8-C8.9-N13.10 | 1.926 | Rigid |
| 38 | N13.13-C14.14-C15.15-O16.1615-14-13-12 N13.16-C14.15-C15.14-O16.13 | -143.36 | Flexible |
| 39 | N13.13-C14.14-C15.15-O17.1716-14-13-12 N13.17-C14.15-C15.14-O17.13 | 43.921 | Flexible |
| 40 | O16.16-C15.15-C14.14-O18.1817-13-14-15 O16.18-C15.14-C14.15-O18.16 | 39.61 | Flexible |
| 41 | O17.17-C15.15-C14.14-O18.1817-13-14-16 O17.18-C15.14-C14.15-O18.17 | -133.11 | Flexible |
| 42 | C19.19-O20.20-C21.21-C22.2221-20-19-18 C19.22-O20.21-C21.20-C22.19 | 173.69 | Flexible |
| 43 | C19.19-O20.20-C21.21-N25.2524-20-19-18 C19.25-O20.21-C21.20-N25.19 | -5.254 | Flexible |
| 44 | O20.20-C21.21-C22.22-C23.2322-21-20-19 O20.23-C21.22-C22.21-C23.20 | 174.823 | Rigid |
| 45 | O20.20-C21.21-C22.22-C26.2625-21-20-19 O20.26-C21.22-C22.21-C26.20 | 1.203 | Rigid |
| 46 | O20.20-C21.21-N25.25-S24.2423-24-20-19 O20.24-C21.25-N25.21-S24.20 | -175.389 | Rigid |
| 47 | C21.21-C22.22-C23.23-S24.2423-22-21-20 C21.24-C22.23-C23.22-S24.21 | 4.753 | Rigid Ring |
| 48 | C21.21-C22.22-C23.23-C29.2928-22-21-20 C21.29-C22.23-C23.22-C29.21 | 178.965 | Rigid Ring |
| 49 | C21.21-C22.22-C26.26-C27.2726-25-21-20 C21.27-C22.26-C26.22-C27.21 | -179.267 | Rigid Ring |
| 50 | C21.21-N25.25-S24.24-C23.2322-23-24-20 C21.23-N25.24-S24.25-C23.21 | -2.57 | Rigid Ring |
| 51 | C21.21-N25.25-S24.24-O30.3029-23-24-20 C21.30-N25.24-S24.25-O30.21 | 107.582 | Rigid |
| 52 | C21.21-N25.25-S24.24-O31.3130-23-24-20 C21.31-N25.24-S24.25-O31.21 | -113.194 | Rigid |
| 53 | C22.22-C21.21-N25.25-S24.2423-24-20-21 C22.24-C21.25-N25.21-S24.22 | 5.548 | Rigid Ring |
| 54 | C22.22-C23.23-S24.24-N25.2524-23-22-21 C22.25-C23.24-S24.23-N25.22 | -1.53 | Rigid Ring |
| 55 | C22.22-C23.23-S24.24-O30.3029-23-22-21 C22.30-C23.24-S24.23-O30.22 | -112.174 | Rigid |
| 56 | C22.22-C23.23-S24.24-O31.3130-23-22-21 C22.31-C23.24-S24.23-O31.22 | 110.369 | Rigid |
| 57 | C22.22-C23.23-C29.29-C28.2827-28-22-21 C22.28-C23.29-C29.23-C28.22 | 5.853 | Rigid Ring |
| 58 | C22.22-C26.26-C27.27-C28.2827-26-25-21 C22.28-C26.27-C27.26-C28.22 | -7.014 | Rigid Ring |
| 59 | C23.23-C22.22-C21.21-N25.2524-20-21-22 C23.25-C22.21-C21.22-N25.23 | -5.995 | Rigid Ring |
| 60 | C23.23-C22.22-C26.26-C27.2726-25-21-22 C23.27-C22.26-C26.22-C27.23 | 7.962 | Rigid Ring |
| 61 | C23.23-C29.29-C28.28-C27.2726-27-28-22 C23.27-C29.28-C28.29-C27.23 | -5.542 | Rigid Ring |
| 62 | S24.24-C23.23-C22.22-C26.2625-21-22-23 S24.26-C23.22-C22.23-C26.24 | 178.544 | Rigid Ring |
| 63 | S24.24-C23.23-C29.29-C28.2827-28-22-23 S24.28-C23.29-C29.23-C28.24 | 179.069 | Rigid Ring |
| 64 | N25.25-C21.21-C22.22-C26.2625-21-20-24 N25.26-C21.22-C22.21-C26.25 | -179.615 | Rigid Ring |
| 65 | N25.25-S24.24-C23.23-C29.2928-22-23-24 N25.29-S24.23-C23.24-C29.25 | -174.86 | Rigid Ring |
| 66 | C26.26-C22.22-C23.23-C29.2928-22-21-25 C26.29-C22.23-C23.22-C29.26 | -7.244 | Rigid Ring |
| 67 | C26.26-C27.27-C28.28-C29.2928-27-26-25 C26.29-C27.28-C28.27-C29.26 | 6.043 | Rigid Ring |
| 68 | C29.29-C23.23-S24.24-O30.3029-23-22-28 C29.30-C23.24-S24.23-O30.29 | 74.496 | Rigid |
| 69 | C29.29-C23.23-S24.24-O31.3130-23-22-28 C29.31-C23.24-S24.23-O31.29 | -62.961 | Rigid |
Dihedrals Histogram