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Summary Geometry Related PDB entries

8U3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O12	S2	doub	1.42Å	1.43Å
O13	S2	doub	1.42Å	1.45Å
S2	C1	sing	1.81Å	1.77Å
S2	N3	sing	1.66Å	1.63Å
N3	C4	sing	1.40Å	1.42Å
C5	C4	doub	1.39Å	1.38Å	Aromatic
C5	C6	sing	1.38Å	1.39Å	Aromatic
C4	C11	sing	1.39Å	1.39Å	Aromatic
F7	C6	sing	1.35Å	1.33Å
C6	C8	doub	1.39Å	1.39Å	Aromatic
C11	C10	doub	1.38Å	1.38Å	Aromatic
C8	C10	sing	1.38Å	1.38Å	Aromatic
C8	F9	sing	1.35Å	1.34Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
N3	H4	sing	0.97Å	1.00Å
C5	H5	sing	1.08Å	1.08Å
C10	H6	sing	1.08Å	1.08Å
C11	H7	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O12	S2	O13	106.4°	121.0°
O12	S2	C1	112.1°	110.5°
O12	S2	N3	108.8°	104.2°
O13	S2	C1	111.9°	110.6°
O13	S2	N3	108.6°	104.3°
C1	S2	N3	108.9°	104.4°
S2	C1	H1	109.5°	109.5°
S2	C1	H2	109.5°	109.5°
S2	C1	H3	109.5°	109.5°
S2	N3	C4	123.0°	120.0°
S2	N3	H4	106.0°	120.0°
N3	C4	C5	121.6°	120.1°
N3	C4	C11	118.4°	120.0°
C4	N3	H4	106.0°	120.0°
C4	C5	C6	119.1°	119.9°
C5	C4	C11	120.0°	119.9°
C4	C5	H5	120.5°	120.0°
C5	C6	F7	120.1°	120.0°
C5	C6	C8	120.7°	120.0°
C6	C5	H5	120.4°	120.0°
C4	C11	C10	120.8°	120.0°
C4	C11	H7	119.6°	120.0°
F7	C6	C8	119.1°	120.0°
C6	C8	C10	120.0°	120.0°
C6	C8	F9	120.2°	120.0°
C11	C10	C8	119.4°	120.1°
C11	C10	H6	120.3°	119.9°
C10	C11	H7	119.6°	120.0°
C10	C8	F9	119.8°	120.0°
C8	C10	H6	120.3°	120.0°
H1	C1	H2	109.5°	109.4°
H1	C1	H3	109.5°	109.4°
H2	C1	H3	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O12	S2	O13	C1	122.8°	131.5°
O12	S2	O13	N3	117.0°	116.7°
O12	S2	C1	N3	120.5°	111.6°
O12	S2	N3	C4	155.5°	179.7°
O12	S2	C1	H1	180.0°	176.9°
O12	S2	C1	H2	60.0°	63.0°
O12	S2	C1	H3	60.0°	57.0°
O12	S2	N3	H4	33.6°	0.4°
O13	S2	C1	N3	120.1°	111.6°
O13	S2	N3	C4	40.1°	52.5°
O13	S2	C1	H1	60.5°	46.3°
O13	S2	C1	H2	179.5°	73.7°
O13	S2	C1	H3	59.5°	166.3°
O13	S2	N3	H4	81.8°	127.5°
C1	S2	N3	C4	82.0°	63.6°
S2	C1	H1	H2	120.0°	120.1°
S2	C1	H1	H3	120.0°	120.0°
S2	C1	H2	H3	120.0°	120.1°
C1	S2	N3	H4	156.1°	116.4°
S2	N3	C4	H4	121.8°	179.9°
S2	N3	C4	C5	62.9°	75.0°
S2	N3	C4	C11	119.8°	104.8°
N3	S2	C1	H1	59.5°	65.4°
N3	S2	C1	H2	60.5°	174.6°
N3	S2	C1	H3	179.5°	54.6°
N3	C4	C5	C11	177.3°	179.8°
N3	C4	C5	C6	178.4°	180.0°
N3	C4	C11	C10	178.2°	179.8°
N3	C4	C5	H5	1.6°	0.0°
N3	C4	C11	H7	1.7°	0.1°
C4	C5	C6	H5	180.0°	180.0°
C4	C5	C6	F7	179.6°	180.0°
C4	C5	C6	C8	1.2°	0.0°
C5	C4	C11	C10	0.9°	0.4°
C5	C4	N3	H4	59.0°	104.9°
C5	C4	C11	H7	179.1°	179.7°
C6	C5	C4	C11	1.2°	0.2°
C5	C6	F7	C8	179.2°	179.9°
C5	C6	C8	C10	1.0°	0.1°
C5	C6	C8	F9	179.5°	180.0°
C4	C11	C10	H7	180.0°	179.9°
C4	C11	C10	C8	0.6°	0.4°
C11	C4	N3	H4	118.3°	75.3°
C11	C4	C5	H5	178.8°	179.8°
C4	C11	C10	H6	179.3°	179.8°
F7	C6	C8	C10	179.8°	180.0°
F7	C6	C8	F9	0.3°	0.1°
F7	C6	C5	H5	0.4°	0.0°
C6	C8	C10	C11	0.7°	0.2°
C6	C8	C10	F9	179.4°	179.9°
C8	C6	C5	H5	178.7°	180.0°
C6	C8	C10	H6	179.3°	180.0°
C11	C10	C8	H6	180.0°	179.8°
C11	C10	C8	F9	179.8°	179.8°
C8	C10	C11	H7	179.3°	179.7°
F9	C8	C10	H6	0.2°	0.1°
H1	C1	H2	H3	120.0°	119.9°
H6	C10	C11	H7	0.7°	0.1°

223166

PDB entries from 2024-07-31

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