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Summary Geometry Related PDB entries

JQE

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S3	C5	sing	1.76Å	1.76Å	Aromatic
S3	C1	sing	1.75Å	1.75Å	Aromatic
C10	C5	doub	1.40Å	1.40Å	Aromatic
C10	C14	sing	1.38Å	1.40Å	Aromatic
C5	C4	sing	1.40Å	1.40Å	Aromatic
C14	C12	doub	1.39Å	1.41Å	Aromatic
C1	CL9	sing	1.74Å	1.75Å
C1	C2	doub	1.32Å	1.34Å	Aromatic
C4	C2	sing	1.45Å	1.51Å	Aromatic
C4	C8	doub	1.41Å	1.40Å	Aromatic
C12	C8	sing	1.37Å	1.40Å	Aromatic
C12	CL5	sing	1.74Å	1.74Å
C2	C6	sing	1.51Å	1.51Å
C6	C7	sing	1.51Å	1.50Å
C7	O13	doub	1.21Å	1.34Å
C7	O11	sing	1.34Å	1.23Å
C14	H1	sing	1.08Å	1.08Å
C6	H2	sing	1.09Å	1.10Å
C6	H3	sing	1.09Å	1.10Å
C8	H4	sing	1.08Å	1.08Å
C10	H5	sing	1.08Å	1.08Å
O11	H6	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C5	S3	C1	87.5°	92.2°
S3	C5	C10	122.8°	130.4°
S3	C5	C4	115.7°	109.7°
S3	C1	CL9	120.5°	124.3°
S3	C1	C2	117.6°	111.4°
C5	C10	C14	117.9°	120.3°
C10	C5	C4	121.5°	119.9°
C5	C10	H5	121.1°	119.9°
C10	C14	C12	120.4°	120.2°
C10	C14	H1	119.8°	119.9°
C14	C10	H5	121.1°	119.8°
C5	C4	C2	108.8°	111.8°
C5	C4	C8	121.2°	118.9°
C14	C12	C8	121.6°	120.4°
C14	C12	CL5	119.9°	119.8°
C12	C14	H1	119.8°	119.9°
CL9	C1	C2	121.9°	124.3°
C1	C2	C4	110.2°	114.9°
C1	C2	C6	124.6°	122.5°
C2	C4	C8	129.9°	129.3°
C4	C2	C6	124.5°	122.6°
C4	C8	C12	117.5°	120.3°
C4	C8	H4	121.2°	119.8°
C8	C12	CL5	118.5°	119.8°
C12	C8	H4	121.3°	119.9°
C2	C6	C7	115.8°	109.5°
C2	C6	H2	107.9°	109.5°
C2	C6	H3	107.9°	109.5°
C6	C7	O13	116.7°	120.0°
C6	C7	O11	119.3°	120.0°
C7	C6	H2	107.8°	109.4°
C7	C6	H3	107.9°	109.5°
O13	C7	O11	124.0°	120.0°
C7	O11	H6	109.5°	116.9°
H2	C6	H3	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S3	C5	C10	C4	179.6°	179.9°
S3	C5	C10	C14	179.9°	179.9°
C5	S3	C1	CL9	179.8°	179.9°
C5	S3	C1	C2	0.4°	0.2°
S3	C5	C4	C2	2.7°	0.0°
S3	C5	C4	C8	179.5°	179.9°
S3	C5	C10	H5	0.1°	0.0°
C1	S3	C5	C10	179.0°	180.0°
C1	S3	C5	C4	1.4°	0.1°
S3	C1	CL9	C2	179.8°	179.7°
S3	C1	C2	C4	2.0°	0.2°
S3	C1	C2	C6	172.8°	179.8°
C5	C10	C14	H5	180.0°	179.9°
C5	C10	C14	C12	0.5°	0.3°
C10	C5	C4	C2	177.7°	179.9°
C10	C5	C4	C8	0.9°	0.0°
C5	C10	C14	H1	179.5°	179.9°
C14	C10	C5	C4	0.5°	0.2°
C10	C14	C12	H1	180.0°	179.8°
C10	C14	C12	C8	1.2°	0.3°
C10	C14	C12	CL5	177.5°	179.7°
C5	C4	C2	C1	2.9°	0.1°
C5	C4	C2	C8	176.4°	179.9°
C5	C4	C8	C12	0.2°	0.1°
C5	C4	C2	C6	173.7°	179.9°
C5	C4	C8	H4	179.8°	179.8°
C4	C5	C10	H5	179.5°	179.9°
C14	C12	C8	C4	0.8°	0.0°
C14	C12	C8	CL5	178.7°	180.0°
C14	C12	C8	H4	179.2°	180.0°
C12	C14	C10	H5	179.5°	179.8°
CL9	C1	C2	C4	178.2°	180.0°
CL9	C1	C2	C6	7.4°	0.1°
C1	C2	C4	C6	170.8°	180.0°
C1	C2	C4	C8	179.3°	180.0°
C1	C2	C6	C7	125.8°	90.0°
C1	C2	C6	H2	113.3°	150.0°
C1	C2	C6	H3	4.9°	30.0°
C2	C4	C8	C12	176.3°	180.0°
C4	C2	C6	C7	64.7°	90.0°
C4	C2	C6	H2	56.2°	30.0°
C4	C2	C6	H3	174.3°	150.0°
C2	C4	C8	H4	3.7°	0.0°
C4	C8	C12	H4	180.0°	179.9°
C4	C8	C12	CL5	177.9°	179.9°
C8	C4	C2	C6	9.9°	0.0°
C8	C12	C14	H1	178.8°	180.0°
CL5	C12	C14	H1	2.5°	0.1°
CL5	C12	C8	H4	2.1°	0.0°
C2	C6	C7	H2	120.9°	120.0°
C2	C6	C7	H3	120.9°	120.1°
C2	C6	C7	O13	3.8°	0.0°
C2	C6	C7	O11	176.7°	180.0°
C2	C6	H2	H3	117.1°	120.0°
C6	C7	O13	O11	179.5°	180.0°
C7	C6	H2	H3	117.1°	120.0°
C6	C7	O11	H6	179.5°	180.0°
O13	C7	C6	H2	124.7°	120.0°
O13	C7	C6	H3	117.1°	120.0°
O13	C7	O11	H6	0.0°	0.0°
O11	C7	C6	H2	55.8°	60.0°
O11	C7	C6	H3	62.4°	60.0°
H1	C14	C10	H5	0.5°	0.0°

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PDB entries from 2024-07-17

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