Table 5.
The natural charges on atoms of rhodionidin calculated under DFT/ B3LYP/6 −31 + + G(d,p)
| Atom with number | Natural charge | Atom with number | Natural charge | Atom with number | Natural charge |
|---|---|---|---|---|---|
| O1 | −0.52301 | C 25 | 0.25684 | H49 | 0.18135 |
| O2 | −0.51843 | C 26 | −0.12553 | H50 | 0.20602 |
| O3 | −0.59358 | C 27 | 0.43116 | H51 | 0.21479 |
| O4 | −0.52784 | C28 | −0.0429 | H52 | 0.21451 |
| O5 | −0.66359 | C29 | −0.21052 | H53 | 0.16073 |
| N6 | −0.58127 | C30 | −0.04229 | H54 | 0.19579 |
| N7 | −0.67442 | C31 | −0.18599 | H55 | 0.35232 |
| C8 | 0.10144 | C32 | −0.1904 | H56 | 0.19146 |
| C9 | −0.12319 | C33 | −0.25236 | H57 | 0.19031 |
| C10 | −0.0301 | C34 | −0.21128 | H58 | 0.16462 |
| C11 | −0.18439 | C35 | −0.23911 | H59 | 0.21806 |
| C12 | −0.38164 | C36 | −0.23511 | H60 | 0.21934 |
| C13 | −0.41174 | C37 | 0.28812 | H61 | 0.21029 |
| C14 | 0.27304 | C38 | 0.2822 | H62 | 0.2174 |
| C15 | −0.0229 | C39 | −0.26334 | H63 | 0.2063 |
| C16 | −0.0585 | C40 | 0.27411 | H64 | 0.21103 |
| C17 | −0.03401 | C41 | −0.20129 | H65 | 0.2162 |
| C18 | 0.1735 | H42 | 0.21273 | H66 | 0.20104 |
| C19 | −0.40005 | H43 | 0.19657 | H67 | 0.22018 |
| C20 | −0.27856 | H44 | 0.18965 | H68 | 0.22056 |
| C21 | −0.17441 | H45 | 0.20447 | H69 | 0.20191 |
| C22 | −0.35356 | H46 | 0.20965 | H70 | 0.18408 |
| C23 | 0.22297 | H47 | 0.20441 | H71 | 0.16365 |
| C24 | −0.40195 | H48 | 0.22366 | H72 | 0.17909 |
| H73 | 0.46795 |