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Summary Geometry Related PDB entries

S3S

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	C1	sing	1.53Å	1.52Å
C1	O	sing	1.45Å	1.34Å
C7	C8	doub	1.38Å	1.34Å	Aromatic
C7	N	sing	1.32Å	1.29Å	Aromatic
C8	C4	sing	1.39Å	1.40Å	Aromatic
O	C2	sing	1.34Å	1.34Å
N	C6	doub	1.32Å	1.31Å	Aromatic
C4	C3	sing	1.51Å	1.41Å
C4	C5	doub	1.39Å	1.32Å	Aromatic
C3	C2	sing	1.51Å	1.35Å
C2	O1	doub	1.21Å	1.19Å
C6	C5	sing	1.38Å	1.32Å	Aromatic
C5	H1	sing	1.08Å	1.08Å
C6	H2	sing	1.08Å	1.08Å
C7	H3	sing	1.08Å	1.08Å
C8	H4	sing	1.08Å	1.08Å
C	H5	sing	1.09Å	1.10Å
C	H6	sing	1.09Å	1.10Å
C	H7	sing	1.09Å	1.10Å
C1	H8	sing	1.09Å	1.10Å
C1	H9	sing	1.09Å	1.10Å
C3	H10	sing	1.09Å	1.10Å
C3	H11	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	C1	O	101.8°	109.5°
C1	C	H5	109.5°	109.5°
C1	C	H6	109.5°	109.4°
C1	C	H7	109.5°	109.5°
C	C1	H8	111.4°	109.5°
C	C1	H9	111.4°	109.5°
C1	O	C2	130.9°	117.0°
O	C1	H8	111.3°	109.5°
O	C1	H9	111.4°	109.5°
C8	C7	N	124.4°	120.8°
C7	C8	C4	115.8°	119.1°
C8	C7	H3	117.8°	119.6°
C7	C8	H4	122.1°	120.5°
C7	N	C6	116.9°	121.7°
N	C7	H3	117.8°	119.6°
C8	C4	C3	125.4°	120.8°
C8	C4	C5	120.1°	118.4°
C4	C8	H4	122.1°	120.4°
O	C2	C3	111.5°	120.0°
O	C2	O1	126.5°	120.0°
N	C6	C5	124.8°	120.8°
N	C6	H2	117.6°	119.6°
C3	C4	C5	114.0°	120.8°
C4	C3	C2	107.0°	109.5°
C4	C3	H10	110.1°	109.4°
C4	C3	H11	110.1°	109.4°
C4	C5	C6	118.0°	119.2°
C4	C5	H1	121.0°	120.5°
C3	C2	O1	121.7°	120.0°
C2	C3	H10	110.1°	109.5°
C2	C3	H11	110.1°	109.5°
C6	C5	H1	121.0°	120.4°
C5	C6	H2	117.6°	119.6°
H5	C	H6	109.5°	109.4°
H5	C	H7	109.5°	109.5°
H6	C	H7	109.5°	109.5°
H8	C1	H9	109.5°	109.4°
H10	C3	H11	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	C1	O	H8	118.8°	120.0°
C	C1	O	H9	118.8°	120.0°
C	C1	O	C2	141.4°	180.0°
C1	C	H5	H6	120.0°	120.0°
C1	C	H5	H7	120.0°	120.0°
C1	C	H6	H7	120.0°	120.0°
C	C1	H8	H9	123.6°	120.0°
C1	O	C2	C3	7.2°	180.0°
C1	O	C2	O1	166.8°	0.0°
O	C1	C	H5	180.0°	180.0°
O	C1	C	H6	60.0°	60.0°
O	C1	C	H7	60.0°	60.0°
O	C1	H8	H9	123.5°	120.0°
C8	C7	N	H3	180.0°	179.9°
C7	C8	C4	H4	180.0°	179.9°
C8	C7	N	C6	1.5°	0.2°
C7	C8	C4	C3	170.0°	180.0°
C7	C8	C4	C5	1.4°	0.3°
N	C7	C8	C4	1.3°	0.1°
C7	N	C6	C5	1.9°	0.3°
C7	N	C6	H2	178.1°	179.8°
N	C7	C8	H4	178.7°	180.0°
C8	C4	C3	C5	171.9°	179.7°
C8	C4	C3	C2	58.5°	90.3°
C8	C4	C5	C6	1.8°	0.3°
C8	C4	C5	H1	178.3°	179.7°
C4	C8	C7	H3	178.7°	180.0°
C8	C4	C3	H10	61.1°	29.7°
C8	C4	C3	H11	178.1°	149.6°
O	C2	C3	C4	83.9°	180.0°
O	C2	C3	O1	174.3°	180.0°
C2	O	C1	H8	99.8°	60.0°
C2	O	C1	H9	22.6°	60.0°
O	C2	C3	H10	35.7°	60.0°
O	C2	C3	H11	156.5°	60.0°
N	C6	C5	C4	2.1°	0.0°
N	C6	C5	H2	180.0°	179.9°
N	C6	C5	H1	178.0°	180.0°
C6	N	C7	H3	178.5°	179.7°
C4	C3	C2	H10	119.6°	120.0°
C4	C3	C2	H11	119.6°	120.0°
C4	C3	C2	O1	101.8°	0.0°
C3	C4	C5	C6	170.6°	179.9°
C3	C4	C5	H1	9.4°	0.1°
C3	C4	C8	H4	10.0°	0.1°
C4	C3	H10	H11	121.2°	119.9°
C5	C4	C3	C2	129.6°	90.0°
C4	C5	C6	H1	180.0°	180.0°
C4	C5	C6	H2	177.9°	180.0°
C5	C4	C8	H4	178.6°	179.8°
C5	C4	C3	H10	110.8°	150.0°
C5	C4	C3	H11	10.0°	30.0°
C2	C3	H10	H11	121.1°	120.1°
O1	C2	C3	H10	138.6°	119.9°
O1	C2	C3	H11	17.8°	120.0°
H1	C5	C6	H2	2.0°	0.0°
H3	C7	C8	H4	1.3°	0.1°
H5	C	H6	H7	120.0°	120.0°
H5	C	C1	H8	61.3°	60.0°
H5	C	C1	H9	61.3°	60.0°
H6	C	C1	H8	58.7°	60.0°
H6	C	C1	H9	178.7°	179.9°
H7	C	C1	H8	178.7°	180.0°
H7	C	C1	H9	58.7°	60.1°

223166

PDB entries from 2024-07-31

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