GENERAL INFO
| Title: | /SCS-ADC2/scan_parameters/css cyclazine-css_0_30 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/102 |
| Program: | TURBOMOLE 7.5.0 |
| Author: | Pires-Valverde, Danillo |
| Formula: | C12H9N |
| Calculation type: | Single point |
| Method(s): | ADC(2) (ri) |
MOLECULAR INFO
| Charge | 0 |
| Multiplicity | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C14 | 1.408295 |
| C1 | C11 | 1.405706 |
| C1 | N10 | 1.405173 |
| C2 | C12 | 1.408157 |
| C2 | C9 | 1.405698 |
| C2 | N10 | 1.405261 |
| C3 | C11 | 1.381646 |
| C3 | C12 | 1.379400 |
| C3 | H5 | 1.084586 |
| C4 | C8 | 1.408232 |
| C4 | C13 | 1.405789 |
| C4 | N10 | 1.405134 |
| C6 | C9 | 1.381700 |
| C6 | C8 | 1.379333 |
| C6 | H7 | 1.084589 |
| C8 | H19 | 1.081668 |
| C9 | H20 | 1.081646 |
| C11 | H22 | 1.081603 |
| C12 | H21 | 1.081573 |
| C13 | C15 | 1.381690 |
| C13 | H16 | 1.081640 |
| C14 | C15 | 1.379367 |
| C14 | H18 | 1.081697 |
| C15 | H17 | 1.084594 |
