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| Molecule | C7–ACN | C7–MeOH | C30–ACN | C30–MeOH | ||||
|---|---|---|---|---|---|---|---|---|
| S0 | S1 | S0 | S1 | S0 | S1 | S0 | S1 | |
| C1–O1 | 1.222 | 1.220 | 1.230 | 1.228 | 1.216 | 1.214 | 1.225 | 1.223 |
| N2–C3 | 1.327 | 1.345 | 1.330 | 1.345 | 1.324 | 1.345 | 1.329 | 1.345 |
| N1–H3⋯O1 | 2.029 | 2.016 | 2.046 | 2.039 | — | — | — | — |
| C1–O1⋯H1 | — | — | 1.837 | 1.808 | — | — | 1.829 | 1.802 |
| C3–N2⋯H2 | — | — | 1.739 | 1.736 | — | — | 1.781 | 1.748 |
