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Summary Geometry Related PDB entries

9X6

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O4	C3	doub	1.21Å	1.25Å
C3	O3	sing	1.34Å	1.25Å
C3	C4	sing	1.51Å	1.51Å
C4	S2	sing	1.81Å	1.77Å
S2	C2	sing	1.81Å	1.77Å
C2	C1	sing	1.51Å	1.51Å
C1	O1	doub	1.21Å	1.25Å
C1	O2	sing	1.34Å	1.24Å
O3	H3	sing	0.97Å	0.95Å
C4	H41C	sing	1.09Å	1.10Å
C4	H42C	sing	1.09Å	1.10Å
C2	H21C	sing	1.09Å	1.10Å
C2	H22C	sing	1.09Å	1.10Å
O2	H2	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O4	C3	O3	122.2°	120.0°
O4	C3	C4	117.9°	120.1°
O3	C3	C4	119.9°	120.0°
C3	O3	H3	109.5°	117.0°
C3	C4	S2	112.9°	109.4°
C3	C4	H41C	108.6°	109.5°
C3	C4	H42C	108.6°	109.5°
C4	S2	C2	114.5°	103.0°
S2	C4	H41C	108.6°	109.5°
S2	C4	H42C	108.6°	109.4°
S2	C2	C1	112.8°	109.4°
S2	C2	H21C	108.6°	109.5°
S2	C2	H22C	108.6°	109.4°
C2	C1	O1	119.5°	120.1°
C2	C1	O2	119.1°	120.0°
C1	C2	H21C	108.6°	109.5°
C1	C2	H22C	108.7°	109.5°
O1	C1	O2	121.4°	120.0°
C1	O2	H2	109.5°	117.0°
H41C	C4	H42C	109.5°	109.5°
H21C	C2	H22C	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O4	C3	O3	C4	179.8°	179.7°
O4	C3	C4	S2	136.3°	0.3°
O4	C3	O3	H3	0.0°	0.2°
O4	C3	C4	H41C	103.2°	120.3°
O4	C3	C4	H42C	15.8°	119.7°
O3	C3	C4	S2	43.5°	180.0°
O3	C3	C4	H41C	77.0°	60.0°
O3	C3	C4	H42C	164.0°	60.1°
C3	C4	S2	H41C	120.5°	120.0°
C3	C4	S2	H42C	120.5°	120.0°
C3	C4	S2	C2	23.3°	180.0°
C4	C3	O3	H3	179.8°	180.0°
C3	C4	H41C	H42C	118.4°	120.1°
C4	S2	C2	C1	52.7°	180.0°
S2	C4	H41C	H42C	118.5°	120.0°
C4	S2	C2	H21C	67.8°	60.0°
C4	S2	C2	H22C	173.3°	60.0°
S2	C2	C1	H21C	120.5°	120.0°
S2	C2	C1	H22C	120.5°	119.9°
S2	C2	C1	O1	109.8°	0.0°
S2	C2	C1	O2	71.3°	180.0°
C2	S2	C4	H41C	143.8°	60.0°
C2	S2	C4	H42C	97.2°	60.0°
S2	C2	H21C	H22C	118.4°	120.0°
C2	C1	O1	O2	178.9°	180.0°
C1	C2	H21C	H22C	118.5°	120.1°
C2	C1	O2	H2	178.9°	180.0°
O1	C1	C2	H21C	129.7°	120.0°
O1	C1	C2	H22C	10.7°	120.0°
O1	C1	O2	H2	0.0°	0.0°
O2	C1	C2	H21C	49.2°	60.0°
O2	C1	C2	H22C	168.2°	60.1°

222624

PDB entries from 2024-07-17

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