Table 2. Selected torsion angles (°) for free base bedaquiline 1, fumarate salt 2, and benzoate salts 4a and 4b .
| 1 a,b | 2 b | 4a a | 4b a | |
|---|---|---|---|---|
| τ plane 1 versus plane 2c | 73.29 (7), 81.37 (7) | 85.33 (9), 86.02 (8) | 77.31 (6) | 76.2 (1) |
| τ plane 2 versus plane 3c | 86.13 (8) 76.95 (7) | 89.7 (1), 89.74 (9) | 45.62 (6) | 44.2 (1) |
| τ plane 1 versus plane 3c | 14.0 (1), 8.16 (9) | 8.71 (3), 16.67 (4) | 37.50 (6) | 36.7 (1) |
| τ C1—C2—C3—C4 | 175.7 (3), 177.0 (3) | −63.8 (3), 174.92 (19) | 166.84 (14) | 165.1 (3) |
| τ C2—C3—C4—N1 | 58.7 (4), 63.0 (4) | 137.2 (2), 133.7 (2) | 164.04 (15) | 165.5 (3) |
| τ C17—C1—C2—C3 | 169.0 (3), 178.8 (3) | 169.7 (2), 171.38 (19) | 174.44 (14) | 174.1 (3) |
Notes: (a) measured at 150 K; (b) Z′ = 2; (c) plane 1 = 6-bromo-2-methoxyquinoline, plane 2 = phenyl, and plane 3 = naphthyl.