TABLE 1.

Experimental and theoretical bond length (Å) and stretching frequency (cm⁻¹) of the bonds involved in hydrogen bonding.

Groups present in CAF					Groups present in CA
	C-N in imidazole ring		C=O group of pyrimidine ring		C=O group		O-H group
Molecules	Bond length	Stretching frequency	Bond length	Stretching frequency	Bond length	Stretching frequency	Bond length	Stretching frequency
Experimental
CAF	1.3281	1325,1329 (IR, Raman)	1.2226	1696,1699 (IR, Raman)	-	-	-	-
CA	-	-	-	-	1.2151	1744,1737 (IR, Raman)	0.8642	3,224 (IR)
							0.9097	3286,3291 (IR, Raman)
							0.8823	3286,3291 (IR, Raman)
							0.8923	3493,3496 (IR, Raman)
CAF-CA cocrystal	1.3416	1323,1325 (IR, Raman)	1.2397	1642,1639 (IR, Raman)	1.2150	1,697,1700 (IR, Raman)	0.7940	3120,3121 (IR, Raman)
							0.8876	3077,3079 (IR, Raman)
							0.9801	3,168, 3,177 (IR, Raman)
							0.9581	3,295 (IR)
Theoretical
CAF	1.3287	1,335 (C14-N6)	1.2181	1719(C4 = O10)	-	-	-	-
CA	-	-	-	-	1.2045	1776 (C8 = O2)	0.9711	3,507 (O7-H19)
							0.9699	3,553 (O6-H20)
							0.9699	3,553 (O1-H21)
							0.9692	3,565 (O4-H18)
monomer Model of cocrystal	1.3346	1,330(C22-N24)	1.2152-	1727(C6 = O7)-	1.2045	1776 (C38 = O41)	0.9711	3,513 (O33-H34)
							0.9919	3,124 (O26-H27)
							0.9699	3,554 (O39-H40)
							0.9693	3,559 (O43-H44)
dimer Model of cocrystal	1.3388	1,323(C22-N24)	1.2170, 1.2309	1719 (C6 = O7), 1,646 (C51 = O52)	1.2256, 1.1975	1,689 (C38 = O41, 1809 (C70 = O73)	0.9703, 0.9713	3,511 (O78-H79)
							0.9945	3,499 (O33-H34)
							0.9707	3,078 (O26-H27)
							0.9929, 0.9647	3,538 (O84-H85)
							0.9812, 0.9950	3,157 (O39-H40)
								3,602 (O71-H72)
								3,352 (O43-H44)
								3,108 (O88-H89)