Table 3. Fitting statistics for the refinements based on quotients and differences.

In the ‘Quotient restraints’ columns, the intercept, gradient and Pearson r ² refer to normal probability plots calculated using weighted residuals for the restraints, . Equivalent formulae were used for the ‘Difference restraints’ columns. R(Q) and R(D) are defined in equation (10).

	Quotient restraints				Difference restraints
Code	Intercept	Gradient	r 2	R(Q)	Intercept	Gradient	r 2	R(D)
R-Mandelic acidA	0.0461	0.993	0.986	1.003	0.0501	0.992	0.985	0.982
L-AlanineB	0.0127	0.995	0.982	0.776	0.0118	0.994	0.980	0.825
L-AlanineA	0.0503	1.002	0.997	0.892	0.0471	1.002	0.997	0.907
GlutamineB	0.0158	1.002	0.998	0.913	0.0219	1.002	0.998	0.904
GKOB	0.0019	1.000	0.998	0.925	0.0072	1.000	0.998	0.951
A0030aB	0.0517	0.998	0.997	0.965	0.0525	0.998	0.997	0.964
A0034aB	0.0036	1.000	0.997	0.873	0.0070	1.000	0.997	0.923
A0034bB	0.0547	0.999	0.998	0.832	0.0555	0.999	0.998	0.878
LRE01aB	0.1018	0.995	0.996	0.959	0.1057	0.994	0.996	0.931
TWA18aB	0.0175	0.999	0.996	0.886	0.0166	0.999	0.996	0.921
R-CYCLOA	0.0300	0.999	0.997	0.979	0.0269	0.999	0.998	0.981
S-CYCLOA	0.0017	1.000	0.999	0.944	0.0019	1.000	0.999	0.967
TWA21aB	0.0015	0.999	0.996	0.916	0.0002	1.000	0.996	0.962
TWA20cB	0.0138	1.000	0.998	0.961	0.0153	1.000	0.998	0.990
TWA16aB	0.0016	1.000	0.996	1.001	0.0030	1.000	0.993	0.998
TWA16bB	0.0106	0.999	0.997	0.991	0.0027	0.998	0.994	0.987
TWA17aB	0.0078	0.999	0.996	0.981	0.0079	0.999	0.996	0.990
TWA17cB	0.0159	1.000	0.998	0.990	0.0132	1.000	0.997	0.984
TWA22aB	0.0456	0.997	0.994	0.986	0.0440	0.997	0.994	0.984
FYO12dB	0.0697	0.997	0.995	0.998	0.0704	0.996	0.995	0.997
FYO12eB	0.0042	0.998	0.993	0.994	0.0011	0.997	0.993	0.998
FYO11dB	0.0196	0.998	0.994	0.964	0.0241	0.998	0.994	0.988
CholestaneB	0.0046	1.000	0.998	0.996	0.0048	1.000	0.998	0.999