Table 1.

Comparisons of in vs. out flavin conformations and solution vs. crystalline phases

Approx. peak location	Difference between in → out (cm−1)		Difference between solution → crystal (cm−1) for out conformation	Peak assignment
	Solution	Crystals
1,575 cm−1	N.S.	N.S.	N.S.	νN5—C4a, νC10a—N1
1,540 cm−1	+5	+8	+3	Ring I stretch and νC10a—N1
1,500 cm−1	N.S.	+3	N.S.	νN5—C4a, νC10a—N1, and Ring I stretch
1,460 cm−1	N.S.	N.S.	N.S.	Rings I and II and methyl deformation
1,400 cm−1	+6	+8	N.S.	Rings I and II, and methyl deformation
1,360 cm−1	+4	+6	+3	a. Rings I, II, and III stretch and N10—C1′
1,340 cm−1	+11	+14	N.S.	b. N3—H bend
				c. Rings I, II, and III stretch and N3—H bend
1,270 cm−1	*	+11	+5	C6—H bend + C9—H bend + N3—H bend
1,240 cm−1	+17	+20	+3	+ νN5—C5a + νN10—C1′
1,225 cm−1	N.S.	+8	+10	C6—H bend and C9—H bend
1,150 cm−1	+7	+8	N.S.	C6—H bend, N3—H bend + Ring II

  N.S., not significant (<3 cm⁻¹). 

^*Broad shoulder.