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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	sing	1.51Å	1.48Å
C2	N3	doub	1.30Å	1.29Å	Aromatic
C2	O12	sing	1.34Å	1.37Å	Aromatic
N3	C4	sing	1.36Å	1.37Å	Aromatic
C4	C5	sing	1.42Å	1.44Å
C4	C11	doub	1.40Å	1.36Å	Aromatic
C5	O6	doub	1.22Å	1.20Å
C5	O7	sing	1.34Å	1.42Å
O7	C8	sing	1.34Å	1.37Å
C8	C9	sing	1.51Å	1.48Å
C8	C10	doub	1.35Å	1.35Å
C10	C11	sing	1.41Å	1.38Å
C11	O12	sing	1.34Å	1.35Å	Aromatic
C1	H11C	sing	1.09Å	1.10Å
C1	H12C	sing	1.09Å	1.10Å
C1	H13C	sing	1.09Å	1.10Å
C9	H91C	sing	1.09Å	1.10Å
C9	H92C	sing	1.09Å	1.10Å
C9	H93C	sing	1.09Å	1.10Å
C10	H10	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	N3	129.0°	124.9°
C1	C2	O12	117.0°	125.0°
C2	C1	H11C	109.5°	109.5°
C2	C1	H12C	109.5°	109.5°
C2	C1	H13C	109.5°	109.5°
N3	C2	O12	114.0°	110.0°
C2	N3	C4	105.3°	108.7°
C2	O12	C11	103.3°	108.1°
N3	C4	C5	133.0°	134.7°
N3	C4	C11	108.1°	106.7°
C5	C4	C11	118.9°	118.6°
C4	C5	O6	128.9°	120.2°
C4	C5	O7	115.4°	119.6°
C4	C11	C10	123.7°	118.8°
C4	C11	O12	109.2°	106.4°
O6	C5	O7	115.6°	120.3°
C5	O7	C8	122.4°	121.7°
O7	C8	C9	111.8°	119.2°
O7	C8	C10	121.1°	121.6°
C9	C8	C10	127.1°	119.2°
C8	C9	H91C	109.5°	109.5°
C8	C9	H92C	109.5°	109.5°
C8	C9	H93C	109.5°	109.5°
C8	C10	C11	118.5°	119.6°
C8	C10	H10	120.8°	120.1°
C10	C11	O12	127.1°	134.7°
C11	C10	H10	120.8°	120.2°
H11C	C1	H12C	109.4°	109.4°
H11C	C1	H13C	109.5°	109.5°
H12C	C1	H13C	109.5°	109.5°
H91C	C9	H92C	109.5°	109.5°
H91C	C9	H93C	109.4°	109.4°
H92C	C9	H93C	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	N3	O12	180.0°	179.8°
C1	C2	N3	C4	180.0°	180.0°
C1	C2	O12	C11	180.0°	179.9°
C2	C1	H11C	H12C	120.0°	120.0°
C2	C1	H11C	H13C	120.0°	120.1°
C2	C1	H12C	H13C	120.0°	120.0°
C2	N3	C4	C5	180.0°	179.9°
C2	N3	C4	C11	0.0°	0.0°
N3	C2	O12	C11	0.0°	0.4°
N3	C2	C1	H11C	0.0°	90.0°
N3	C2	C1	H12C	120.0°	150.0°
N3	C2	C1	H13C	120.0°	30.0°
O12	C2	N3	C4	0.0°	0.2°
C2	O12	C11	C4	0.0°	0.4°
C2	O12	C11	C10	180.0°	179.9°
O12	C2	C1	H11C	180.0°	90.3°
O12	C2	C1	H12C	60.0°	29.7°
O12	C2	C1	H13C	59.9°	149.7°
N3	C4	C5	C11	180.0°	179.9°
N3	C4	C5	O6	0.0°	0.0°
N3	C4	C5	O7	180.0°	180.0°
N3	C4	C11	C10	180.0°	180.0°
N3	C4	C11	O12	0.0°	0.2°
C4	C5	O6	O7	180.0°	180.0°
C4	C5	O7	C8	0.0°	0.0°
C5	C4	C11	C10	0.0°	0.0°
C5	C4	C11	O12	180.0°	179.7°
C11	C4	C5	O6	180.0°	179.9°
C11	C4	C5	O7	0.0°	0.0°
C4	C11	C10	C8	0.0°	0.0°
C4	C11	C10	O12	180.0°	179.7°
C4	C11	C10	H10	179.9°	179.9°
O6	C5	O7	C8	180.0°	180.0°
C5	O7	C8	C9	180.0°	180.0°
C5	O7	C8	C10	0.0°	0.1°
O7	C8	C9	C10	179.9°	179.9°
O7	C8	C10	C11	0.1°	0.1°
O7	C8	C9	H91C	0.0°	0.0°
O7	C8	C9	H92C	120.0°	120.0°
O7	C8	C9	H93C	120.0°	120.0°
O7	C8	C10	H10	179.9°	180.0°
C9	C8	C10	C11	180.0°	180.0°
C8	C9	H91C	H92C	120.0°	120.0°
C8	C9	H91C	H93C	120.0°	120.0°
C8	C9	H92C	H93C	120.0°	120.0°
C9	C8	C10	H10	0.0°	0.1°
C8	C10	C11	H10	180.0°	179.9°
C8	C10	C11	O12	180.0°	179.7°
C10	C8	C9	H91C	179.9°	179.9°
C10	C8	C9	H92C	60.1°	60.0°
C10	C8	C9	H93C	59.9°	60.1°
O12	C11	C10	H10	0.1°	0.4°
H11C	C1	H12C	H13C	120.0°	120.0°
H91C	C9	H92C	H93C	120.0°	120.0°

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