| Molecule Type | nucleic acid |
| Residue Name (RNME) | _I1D |
| Formula | C10H12N5O11P2 |
| IUPAC InChI Key | VJIUZTHOGSFMJX-UUOKFMHZSA-N |
| IUPAC InChI | InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1,11H2,(H,14,18)(H,22,23)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | O[C@@H]1[C@@H](CO[P@@](=[O-])(O[P@](=O)(O)[O-])O)O[C@H]([C@@H]1O)N1C=[N]=C2C1=[N]=C(N)NC2=O |
| Number of atoms | 40 |
| Net Charge | -3 |
| Forcefield | multiple |
| Molecule ID | 49 |
| Tautomer Group ID | None |
| PDB hetId | GDP |
| Visibility | Public |
| Molecule Tags |
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| Processing Stage | Template | Semi-Empirical QM (QM0) | DFT QM (QM1) | DFT Hessian QM (QM2) | |
|---|---|---|---|---|---|
| Calculation | None | Energy Minization | Energy Minization | Hessian | |
| Level of Theory | None | Semi-Empirical / SCF | DFT (B3LYP/6-31G*) | DFT (B3LYP/6-31G*) | |
| Default Size Limit (Atoms) | 2000 | 500 | 50 | 40 | |
| Content of MD Topology | |||||
| Charges Derived From | None | MOPAC | Merz-Singh-Kollman | Merz-Singh-Kollman | |
| Geometry | User Provided | Optimized | Optimized | Optimized | |
| Non-Bonded Interactions | Bonds | Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. | Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
| Angles | |||||
| Dihedrals | |||||
| Current Processing State | Completed |
| Total Processing Time | 0:00:15 (hh:mm:ss) |
Compare All Topologies (29)RMSD Matrix (29)
| Molid | Formula | Iupac | Atoms | Charge | Curation | Δ Qm Optimized Energy (kJ.mol-1) | Compare |
|---|---|---|---|---|---|---|---|
| 240211 | C10H12N5O11P2 | - | 40 | -3 | ATB | 8.128 | Compare with |
| 35667 | C10H12N5O11P2 | - | 40 | -3 | ATB | 26.346 | Compare with |
| 240232 | C10H12N5O11P2 | - | 40 | -3 | ATB | 11.163 | Compare with |
| 35711 | C10H12N5O11P2 | - | 40 | -3 | ATB | -6.175 | Compare with |
| 289536 | C10H12N5O11P2 | - | 40 | -3 | ATB | 27.859 | Compare with |
| 35787 | C10H12N5O11P2 | - | 40 | -3 | ATB | 22.243 | Compare with |
| 366167 | C10H12N5O11P2 | - | 40 | -3 | ATB | -8.607 | Compare with |
| 35920 | C10H12N5O11P2 | - | 40 | -3 | ATB | 16.700 | Compare with |
| 479695 | C10H12N5O11P2 | - | 40 | -3 | ATB | 5.497 | Compare with |
| 35930 | C10H12N5O11P2 | - | 40 | -3 | ATB | 23.880 | Compare with |
| 35945 | C10H12N5O11P2 | - | 40 | -3 | ATB | 15.317 | Compare with |
| 240158 | C10H12N5O11P2 | - | 40 | -3 | ATB | 13.441 | Compare with |
| 22219 | C10H12N5O11P2 | - | 40 | -3 | ATB | 37.677 | Compare with |
| 240206 | C10H12N5O11P2 | - | 40 | -3 | ATB | 26.344 | Compare with |
| 35654 | C10H12N5O11P2 | - | 40 | -3 | ATB | 14.635 | Compare with |
| 240219 | C10H12N5O11P2 | - | 40 | -3 | ATB | 6.022 | Compare with |
| 35710 | C10H12N5O11P2 | - | 40 | -3 | ATB | 18.655 | Compare with |
| 288948 | C10H12N5O11P2 | - | 40 | -3 | ATB | 8.181 | Compare with |
| 35763 | C10H12N5O11P2 | - | 40 | -3 | ATB | 22.873 | Compare with |
| 289810 | C10H12N5O11P2 | - | 40 | -3 | ATB | 27.709 | Compare with |
| 35916 | C10H12N5O11P2 | - | 40 | -3 | ATB | 4.498 | Compare with |
| 479174 | C10H12N5O11P2 | - | 40 | -3 | ATB | 2.295 | Compare with |
| 35925 | C10H12N5O11P2 | - | 40 | -3 | ATB | 12.603 | Compare with |
| 35938 | C10H12N5O11P2 | - | 40 | -3 | ATB | 8.904 | Compare with |
| 41614 | C10H12N5O11P2 | - | 40 | -3 | ATB | 18.403 | Compare with |
| 9111 | C10H12N5O11P2 | - | 40 | -3 | ATB | 14.001 | Compare with |
| 240190 | C10H12N5O11P2 | - | 40 | -3 | ATB | 6.220 | Compare with |
| 34818 | C10H12N5O11P2 | - | 40 | -3 | ATB | 13.835 | Compare with |
| Molid | Formula | Iupac | Atoms | Charge | Curation |
|---|---|---|---|---|---|
| 35710 | C10H12N5O11P2 | - | 40 | -3 | ATB |
| 240219 | C10H12N5O11P2 | - | 40 | -3 | ATB |
| 35667 | C10H12N5O11P2 | - | 40 | -3 | ATB |
| 366167 | C10H12N5O11P2 | - | 40 | -3 | ATB |
| 240206 | C10H12N5O11P2 | - | 40 | -3 | ATB |
| 360022 | C10H15N5O11P2 | - | 43 | 0 | ATB |
| 240158 | C10H12N5O11P2 | - | 40 | -3 | ATB |
| 35945 | C10H12N5O11P2 | - | 40 | -3 | ATB |
| 35930 | C10H12N5O11P2 | - | 40 | -3 | ATB |
| 32236 | C10H15N5O11P2 | - | 43 | 0 | ATB |
| 315148 | C10H12N5O11P2 | - | 40 | -3 | ATB |
| 35920 | C10H12N5O11P2 | - | 40 | -3 | ATB |
| 479174 | C10H12N5O11P2 | - | 40 | -3 | ATB |
| 22219 | C10H12N5O11P2 | - | 40 | -3 | ATB |
| 289810 | C10H12N5O11P2 | - | 40 | -3 | ATB |
| 35787 | C10H12N5O11P2 | - | 40 | -3 | ATB |
| 288948 | C10H12N5O11P2 | - | 40 | -3 | ATB |
| 35711 | C10H12N5O11P2 | - | 40 | -3 | ATB |
| 240232 | C10H12N5O11P2 | - | 40 | -3 | ATB |
| 240211 | C10H12N5O11P2 | - | 40 | -3 | ATB |
| 360025 | C10H13N5O11P2 | - | 41 | -2 | ATB |
| 240190 | C10H12N5O11P2 | - | 40 | -3 | ATB |
| 35654 | C10H12N5O11P2 | - | 40 | -3 | ATB |
| 350234 | C10H15N5O11P2 | - | 43 | 0 | ATB |
| 41614 | C10H12N5O11P2 | - | 40 | -3 | ATB |
| 35938 | C10H12N5O11P2 | - | 40 | -3 | ATB |
| 34818 | C10H12N5O11P2 | - | 40 | -3 | ATB |
| 35925 | C10H12N5O11P2 | - | 40 | -3 | ATB |
| 479695 | C10H12N5O11P2 | - | 40 | -3 | ATB |
| 28163 | C10H11N5O11P2 | - | 39 | -2 | ATB |
| 303876 | C10H12N5O11P2 | - | 40 | -3 | ATB |
| 35916 | C10H12N5O11P2 | - | 40 | -3 | ATB |
| 9111 | C10H12N5O11P2 | - | 40 | -3 | ATB |
| 289536 | C10H12N5O11P2 | - | 40 | -3 | ATB |
| 35763 | C10H12N5O11P2 | - | 40 | -3 | ATB |
| 367194 | C10H12N5O11P2 | - | 40 | -6 | Error |
| 35660 | C10H12N5O11P2 | - | 40 | -3 | Error |
| 35650 | C10H12N5O11P2 | - | 40 | -3 | Error |
| 323649 | C10H12N5O11P2 | - | 40 | 0 | Error |
| 34964 | C10H12N5O11P2 | - | 40 | -3 | Error |
| 317594 | C10H12N5O11P2 | - | 40 | 0 | Error |
| 397302 | C10H7N5O11P2 | - | 35 | -2 | Error |
| 372916 | C10H7N5O11P2 | - | 35 | -2 | Error |
| 35669 | C10H12N5O11P2 | - | 40 | -3 | Error |
| 367193 | C10H12N5O11P2 | - | 40 | -4 | Error |
| 35663 | C10H12N5O11P2 | - | 40 | -3 | Error |
| 35063 | C10H12N5O11P2 | - | 40 | -3 | Error |
| 317596 | C10H12N5O11P2 | - | 40 | -3 | Error |
| 317574 | C10H12N5O11P2 | - | 40 | 0 | Error |
| 397308 | C10H7N5O11P2 | - | 35 | -2 | Error |
| 379827 | C10H7N5O11P2 | - | 35 | -2 | Error |
| 268521 | C10H12N5O11P2 | - | 40 | -2 | Error |
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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