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Summary Geometry Related PDB entries

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Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.38Å	1.38Å	Aromatic
C1	C6	sing	1.39Å	1.38Å	Aromatic
C2	C3	sing	1.39Å	1.39Å	Aromatic
C3	N4	doub	1.32Å	1.35Å	Aromatic
C3	S8	sing	1.76Å	1.79Å
N4	C5	sing	1.32Å	1.33Å	Aromatic
C5	C6	doub	1.38Å	1.37Å	Aromatic
C6	CL7	sing	1.74Å	1.71Å
S8	C9	sing	1.81Å	1.81Å
C9	C10	sing	1.53Å	1.52Å
C10	O11	sing	1.43Å	1.42Å
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C9	H91C	sing	1.09Å	1.10Å
C9	H92C	sing	1.09Å	1.10Å
C10	H101	sing	1.09Å	1.10Å
C10	H102	sing	1.09Å	1.10Å
O11	H11	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	118.3°	118.5°
C1	C2	C3	118.3°	119.1°
C2	C1	H1	120.8°	120.8°
C1	C2	H2	120.9°	120.4°
C1	C6	C5	120.3°	119.3°
C1	C6	CL7	120.9°	120.3°
C6	C1	H1	120.8°	120.8°
C2	C3	N4	123.1°	120.6°
C2	C3	S8	120.0°	119.7°
C3	C2	H2	120.9°	120.4°
N4	C3	S8	116.8°	119.7°
C3	N4	C5	117.8°	121.6°
C3	S8	C9	106.7°	103.0°
N4	C5	C6	122.2°	120.8°
N4	C5	H5	118.9°	119.5°
C5	C6	CL7	118.8°	120.3°
C6	C5	H5	118.9°	119.6°
S8	C9	C10	108.0°	109.5°
S8	C9	H91C	109.8°	109.5°
S8	C9	H92C	109.8°	109.5°
C9	C10	O11	110.7°	109.4°
C10	C9	H91C	109.8°	109.5°
C10	C9	H92C	109.8°	109.5°
C9	C10	H101	109.1°	109.5°
C9	C10	H102	109.2°	109.5°
O11	C10	H101	109.2°	109.5°
O11	C10	H102	109.2°	109.5°
C10	O11	H11	109.5°	113.9°
H91C	C9	H92C	109.5°	109.4°
H101	C10	H102	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	H1	180.0°	179.8°
C1	C2	C3	H2	180.0°	179.9°
C1	C2	C3	N4	0.9°	0.1°
C1	C2	C3	S8	178.8°	180.0°
C2	C1	C6	C5	0.5°	0.0°
C2	C1	C6	CL7	179.4°	180.0°
C6	C1	C2	C3	1.0°	0.0°
C1	C6	C5	N4	0.2°	0.0°
C1	C6	C5	CL7	179.9°	180.0°
C6	C1	C2	H2	179.1°	179.9°
C1	C6	C5	H5	179.8°	180.0°
C2	C3	N4	S8	178.0°	179.9°
C2	C3	N4	C5	0.2°	0.1°
C2	C3	S8	C9	80.0°	180.0°
C3	C2	C1	H1	179.1°	179.8°
C3	N4	C5	C6	0.4°	0.0°
N4	C3	S8	C9	102.0°	0.0°
N4	C3	C2	H2	179.2°	179.9°
C3	N4	C5	H5	179.6°	179.9°
S8	C3	N4	C5	178.2°	180.0°
C3	S8	C9	C10	165.4°	180.0°
S8	C3	C2	H2	1.2°	0.1°
C3	S8	C9	H91C	74.8°	60.0°
C3	S8	C9	H92C	45.6°	60.0°
N4	C5	C6	H5	180.0°	180.0°
N4	C5	C6	CL7	179.9°	180.0°
C5	C6	C1	H1	179.6°	179.8°
CL7	C6	C1	H1	0.6°	0.2°
CL7	C6	C5	H5	0.1°	0.0°
S8	C9	C10	H91C	119.8°	120.0°
S8	C9	C10	H92C	119.8°	120.0°
S8	C9	C10	O11	98.5°	180.0°
S8	C9	H91C	H92C	120.7°	119.9°
S8	C9	C10	H101	141.4°	60.0°
S8	C9	C10	H102	21.7°	60.0°
C9	C10	O11	H101	120.2°	120.0°
C9	C10	O11	H102	120.2°	120.0°
C10	C9	H91C	H92C	120.7°	120.0°
C9	C10	H101	H102	119.4°	120.0°
C9	C10	O11	H11	180.0°	180.0°
O11	C10	C9	H91C	21.3°	60.0°
O11	C10	C9	H92C	141.8°	60.0°
O11	C10	H101	H102	119.5°	120.0°
H1	C1	C2	H2	0.9°	0.3°
H91C	C9	C10	H101	98.9°	180.0°
H91C	C9	C10	H102	141.5°	60.0°
H92C	C9	C10	H101	21.6°	60.0°
H92C	C9	C10	H102	98.0°	180.0°
H101	C10	O11	H11	59.9°	60.0°
H102	C10	O11	H11	59.8°	60.0°

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