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Summary Geometry Related PDB entries

LE2

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	N	sing	1.35Å	1.40Å
C	S	doub	1.60Å	1.71Å
N	C1	sing	1.46Å	1.47Å
C1	H1	sing	1.09Å	1.10Å
C1	H1A	sing	1.09Å	1.10Å
C2	C1	sing	1.53Å	1.53Å
C2	H2	sing	1.09Å	1.10Å
C2	H2A	sing	1.09Å	1.10Å
C3	C2	sing	1.51Å	1.51Å
C3	C4	sing	1.38Å	1.39Å	Aromatic
C4	H4	sing	1.08Å	1.08Å
C5	C4	doub	1.38Å	1.39Å	Aromatic
C5	H5	sing	1.08Å	1.08Å
C6	C5	sing	1.38Å	1.39Å	Aromatic
C6	H6	sing	1.08Å	1.08Å
C7	C6	doub	1.38Å	1.39Å	Aromatic
C7	C8	sing	1.38Å	1.39Å	Aromatic
C7	H7	sing	1.08Å	1.08Å
C8	C3	doub	1.38Å	1.39Å	Aromatic
C8	H8	sing	1.08Å	1.08Å
C	H10	sing	1.08Å	1.08Å
N	H11	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N	C	S	121.8°	120.0°
C	N	C1	112.3°	120.0°
N	C	H10	119.1°	119.9°
C	N	H11	123.9°	120.0°
S	C	H10	119.1°	120.0°
N	C1	H1	109.2°	109.5°
N	C1	H1A	109.2°	109.5°
N	C1	C2	110.2°	109.5°
C1	N	H11	123.8°	120.0°
H1	C1	H1A	109.7°	109.4°
H1	C1	C2	109.2°	109.4°
H1A	C1	C2	109.2°	109.5°
C1	C2	H2	108.1°	109.4°
C1	C2	H2A	108.2°	109.5°
C1	C2	C3	113.5°	109.5°
H2	C2	H2A	110.7°	109.4°
H2	C2	C3	108.2°	109.5°
H2A	C2	C3	108.2°	109.5°
C2	C3	C4	120.7°	120.0°
C2	C3	C8	119.6°	120.0°
C3	C4	H4	120.0°	120.0°
C3	C4	C5	120.1°	120.0°
C4	C3	C8	119.6°	120.0°
H4	C4	C5	119.9°	120.0°
C4	C5	H5	119.9°	120.0°
C4	C5	C6	120.2°	120.0°
H5	C5	C6	119.9°	120.1°
C5	C6	H6	120.1°	120.0°
C5	C6	C7	119.9°	120.0°
H6	C6	C7	120.1°	120.0°
C6	C7	C8	119.9°	120.0°
C6	C7	H7	120.0°	120.0°
C8	C7	H7	120.1°	120.0°
C7	C8	C3	120.3°	120.0°
C7	C8	H8	119.8°	120.0°
C3	C8	H8	119.8°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N	C	S	H10	180.0°	179.8°
C	N	C1	H11	180.0°	180.0°
C	N	C1	H1	135.1°	60.0°
C	N	C1	H1A	15.1°	60.0°
C	N	C1	C2	104.9°	180.0°
S	C	N	C1	8.9°	0.0°
S	C	N	H11	171.0°	179.9°
N	C1	H1	H1A	119.7°	120.0°
N	C1	H1	C2	120.6°	120.0°
N	C1	H1A	C2	120.6°	120.0°
N	C1	C2	H2	161.5°	60.0°
N	C1	C2	H2A	78.5°	59.9°
N	C1	C2	C3	41.5°	180.0°
C1	N	C	H10	171.1°	179.8°
H1	C1	H1A	C2	119.7°	119.9°
H1	C1	C2	H2	41.5°	180.0°
H1	C1	C2	H2A	161.5°	60.1°
H1	C1	C2	C3	78.5°	60.0°
H1	C1	N	H11	44.9°	120.1°
H1A	C1	C2	H2	78.5°	60.1°
H1A	C1	C2	H2A	41.5°	180.0°
H1A	C1	C2	C3	161.5°	59.9°
H1A	C1	N	H11	164.9°	120.0°
C1	C2	H2	H2A	118.3°	119.9°
C1	C2	H2	C3	123.3°	120.0°
C1	C2	H2A	C3	123.3°	120.1°
C1	C2	C3	C4	65.1°	90.0°
C1	C2	C3	C8	117.5°	90.3°
C2	C1	N	H11	75.2°	0.1°
H2	C2	H2A	C3	118.4°	120.0°
H2	C2	C3	C4	54.9°	30.0°
H2	C2	C3	C8	122.5°	149.7°
H2A	C2	C3	C4	174.9°	149.9°
H2A	C2	C3	C8	2.5°	29.8°
C2	C3	C4	C8	177.4°	179.7°
C2	C3	C4	H4	2.9°	0.0°
C2	C3	C4	C5	177.1°	180.0°
C2	C3	C8	C7	177.2°	179.7°
C2	C3	C8	H8	2.8°	0.2°
C3	C4	H4	C5	180.0°	179.9°
C3	C4	C5	H5	179.8°	179.9°
C3	C4	C5	C6	0.2°	0.0°
C4	C3	C8	C7	0.2°	0.6°
C4	C3	C8	H8	179.8°	179.9°
H4	C4	C5	H5	0.2°	0.0°
H4	C4	C5	C6	179.9°	179.9°
H4	C4	C3	C8	179.7°	179.8°
C4	C5	H5	C6	180.0°	179.9°
C4	C5	C6	H6	179.9°	180.0°
C4	C5	C6	C7	0.1°	0.1°
C5	C4	C3	C8	0.3°	0.3°
H5	C5	C6	H6	0.0°	0.1°
H5	C5	C6	C7	180.0°	180.0°
C5	C6	H6	C7	180.0°	179.9°
C5	C6	C7	C8	0.2°	0.2°
C5	C6	C7	H7	179.8°	180.0°
H6	C6	C7	C8	179.8°	179.7°
H6	C6	C7	H7	0.2°	0.1°
C6	C7	C8	H7	180.0°	179.8°
C6	C7	C8	C3	0.0°	0.5°
C6	C7	C8	H8	180.0°	180.0°
C7	C8	C3	H8	180.0°	179.5°
H7	C7	C8	C3	180.0°	179.7°
H7	C7	C8	H8	0.0°	0.2°
H10	C	N	H11	8.9°	0.3°

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PDB entries from 2024-07-17

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