Table 2.

Interaction types with surrounding amino acids of SARS CoV 2 Main Protease (PDB ID: 6XBH) with inhibitor Index number 331

Name	Distance(Å)	Interaction Types	From	From Chemistry	To	To Chemistry	Angle º DHA	Angle º HAY
A:THR26:HN -:RES1:O12	1.680	Conventional H-Bond	A:THR26:HN	H-Donor	:RES1:O12	H-Acceptor	176.5	128.4
A:GLY143:HN -:RES1:O6	2.071	Conventional H-Bond	A:GLY143:HN	H-Donor	:RES1:O6	H-Acceptor	135.8	125.7
A:SER144:HN -:RES1:O6	2.560	Conventional H-Bond	A:SER144:HN	H-Donor	:RES1:O6	H-Acceptor	116.1	122.9
A:CYS145:HN -:RES1:O6	2.303	Conventional H-Bond	A:CYS145:HN	H-Donor	:RES1:O6	H-Acceptor	155.2	124.3
:RES1:H11 -A:HIE164:O	1.944	Conventional H-Bond	:RES1:H11	H-Donor	A:HIE164:O	H-Acceptor	142.4	139.8
:RES1:H25 -:RES1:O11	2.401	Conventional H-Bond	:RES1:H25	H-Donor	:RES1:O11	H-Acceptor	141.3	127.1
:RES1:H26 -A:THR25:OG1	2.559	Conventional H-Bond	:RES1:H26	H-Donor	A:THR25:OG1	H-Acceptor	167.6	92.4
A:THR25:HA -:RES1:O12	2.695	Carbon H-Bond	A:THR25:HA	H-Donor	:RES1:O12	H-Acceptor	138.6	172.2
A:THR26:HB -:RES1:O7	2.402	Carbon H-Bond	A:THR26:HB	H-Donor	:RES1:O7	H-Acceptor	151.0	116.7
A:CYS145:SG -:RES1	5.972	Π-Sulfur	A:CYS145:SG	Sulfur	:RES1	Π-Orbitals
A:CYS145:SG -:RES1	5.716	Π-Sulfur	A:CYS145:SG	Sulfur	:RES1	Π-Orbitals
A:MET165:SD -:RES1	5.788	Π-Sulfur	A:MET165:SD	Sulfur	:RES1	Π-Orbitals
A:THR24:OG1 -:RES1	2.866	Π-Lone Pair	A:THR24:OG1	Lone Pair	:RES1	Π-Orbitals
A:HIE41 -:RES1	3.825	Π-Pi Stacked	A:HIE41	Π-Orbitals	:RES1	Π-Orbitals
A:HIE41 -:RES1	3.524	Π-Pi Stacked	A:HIE41	Π-Orbitals	:RES1	Π-Orbitals
A:THR24:C,O;THR25:N -:RES1	4.419	Amide-Pi Stacked	A:THR24:C,O;THR25:N	Amide	:RES1	Π-Orbitals
:RES1 -A:MET49	5.261	Π-Alkyl	:RES1	Π-Orbitals	A:MET49	Alkyl
:RES1 -A:CYS145	5.463	Π-Alkyl	:RES1	Π-Orbitals	A:CYS145	Alkyl