Table 1.
Mulliken charges on important atoms. Given are the changes in Mulliken charges with respect to S0 of key atoms in FMN and Cys57 calculated at the RHF/6–31G(2d,2p) and ROHF/6–31G(2d,2p) level of theory for S0, T1, the transition state (TS), Tradical, and Sadduct
| atom name | S0 | T1 | TS | Tradical | Sadduct |
|---|---|---|---|---|---|
| FMN-C4 | 0.00 | 0.00 | 0.01 | −0.01 | 0.03 |
| FMN-O4 | 0.00 | 0.00 | −0.01 | −0.07 | −0.03 |
| FMN-C4a | 0.00 | 0.07 | 0.08 | 0.05 | −0.13 |
| FMN-N5 | 0.00 | −0.14 | −0.28 | −0.13 | −0.20 |
| FMN-C5a | 0.00 | 0.06 | 0.08 | 0.09 | 0.10 |
| FMN-C9a | 0.00 | −0.03 | 0.03 | −0.05 | −0.06 |
| FMN-C10a | 0.00 | 0.01 | 0.04 | 0.01 | 0.02 |
| Cys57-Cβ | 0.00 | 0.00 | 0.02 | −0.01 | −0.05 |
| Cys57-S | 0.00 | −0.01 | −0.20 | 0.04 | 0.17 |
| Cys57-HS | 0.00 | 0.01 | 0.17 | – | – |
| FMN-H5 | – | – | – | 0.22 | 0.19 |