Table 3. Measured Substrate Envelope Violations (in Å3) and Their Decompositions.
| compound | total | R1 (near P2) | R2 (near P1′) | R3 (near P2′) |
|---|---|---|---|---|
| AD-93 | 7.8 | 0.5 | 0.0 | 5.1 |
| AG-23 | 11.0 | 2.1 | 0.8 | 4.8 |
| AF-72 | 13.6 | 0.3 | 6.2 | 5.5 |
| AF-69-A/Ba | 14.5/20.0 | 1.1/0.1 | 6.0/13.4 | 5.8/5.7 |
| AF-71 | 19.9 | 0.3 | 0.0 | 17.4 |
| KB-83-A/Ba | 7.4/10.1 | 0.4/3.0 | 0.0 | 5.2 |
| AF-68 | 10.9 | 2.3 | 0.0 | 6.3 |
| AF-77 | 15.2 | 0.2 | 6.7 | 5.9 |
| AF-78-A/Ba | 29.0/29.5 | 0.1/0.6 | 21.5 | 5.7 |
| AF-80 | 20.3 | 0.5 | 0.0 | 18.2 |
a
“A/B” indicates that there exist two conformations (A and B) that often have equal occupancies. The atomic volumes of substrate-envelope violations for these compounds were provided as in the two conformations separated by “/”(where applicable).