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Summary Geometry Related PDB entries

72S

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C4	C3	doub	1.38Å	1.39Å	Aromatic
C4	C5	sing	1.38Å	1.37Å	Aromatic
C3	C2	sing	1.38Å	1.39Å	Aromatic
C10	C5	sing	1.51Å	1.49Å
C5	C6	doub	1.39Å	1.36Å	Aromatic
C2	C1	doub	1.39Å	1.36Å	Aromatic
C6	C1	sing	1.41Å	1.36Å	Aromatic
C6	N7	sing	1.39Å	1.37Å
C1	C9	sing	1.47Å	1.44Å
N7	C8	sing	1.35Å	1.31Å
O12	C9	doub	1.21Å	1.40Å
C9	C8	sing	1.50Å	1.43Å
C8	O11	doub	1.21Å	1.22Å
C10	H1	sing	1.09Å	1.10Å
C10	H2	sing	1.09Å	1.10Å
C10	H3	sing	1.09Å	1.10Å
C4	H4	sing	1.08Å	1.08Å
C3	H5	sing	1.08Å	1.08Å
C2	H6	sing	1.08Å	1.08Å
N7	H7	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C3	C4	C5	122.2°	120.7°
C4	C3	C2	118.7°	120.0°
C3	C4	H4	118.9°	119.6°
C4	C3	H5	120.7°	120.0°
C4	C5	C10	118.5°	119.9°
C4	C5	C6	117.4°	120.2°
C5	C4	H4	118.9°	119.7°
C3	C2	C1	118.0°	119.7°
C2	C3	H5	120.6°	119.9°
C3	C2	H6	121.0°	120.2°
C10	C5	C6	124.0°	119.9°
C5	C10	H1	109.5°	109.5°
C5	C10	H2	109.5°	109.4°
C5	C10	H3	109.5°	109.5°
C5	C6	C1	121.2°	119.0°
C5	C6	N7	129.2°	131.4°
C2	C1	C6	122.5°	120.3°
C2	C1	C9	131.3°	133.1°
C1	C2	H6	121.0°	120.1°
C1	C6	N7	109.6°	109.6°
C6	C1	C9	106.2°	106.6°
C6	N7	C8	110.1°	111.4°
C6	N7	H7	124.9°	124.3°
C1	C9	O12	116.4°	127.6°
C1	C9	C8	105.1°	104.8°
N7	C8	C9	108.6°	107.5°
N7	C8	O11	127.4°	126.2°
C8	N7	H7	125.0°	124.3°
O12	C9	C8	114.2°	127.6°
C9	C8	O11	123.9°	126.3°
H1	C10	H2	109.4°	109.5°
H1	C10	H3	109.5°	109.5°
H2	C10	H3	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C3	C4	C5	H4	180.0°	179.9°
C4	C3	C2	H5	180.0°	179.9°
C3	C4	C5	C10	178.6°	180.0°
C3	C4	C5	C6	0.5°	0.4°
C4	C3	C2	C1	1.3°	0.0°
C4	C3	C2	H6	178.7°	180.0°
C5	C4	C3	C2	1.5°	0.1°
C4	C5	C10	C6	179.0°	179.7°
C4	C5	C6	C1	0.8°	0.6°
C4	C5	C6	N7	177.4°	179.7°
C4	C5	C10	H1	89.6°	89.7°
C4	C5	C10	H2	150.5°	30.3°
C4	C5	C10	H3	30.5°	150.3°
C5	C4	C3	H5	178.5°	180.0°
C3	C2	C1	H6	180.0°	179.9°
C3	C2	C1	C6	0.1°	0.3°
C3	C2	C1	C9	177.7°	180.0°
C2	C3	C4	H4	178.4°	180.0°
C10	C5	C6	C1	179.8°	179.7°
C10	C5	C6	N7	1.5°	0.1°
C5	C10	H1	H2	120.0°	120.0°
C5	C10	H1	H3	120.0°	120.0°
C5	C10	H2	H3	120.0°	120.0°
C10	C5	C4	H4	1.5°	0.1°
C5	C6	C1	C2	1.0°	0.6°
C5	C6	C1	N7	178.5°	179.7°
C5	C6	C1	C9	179.3°	179.6°
C5	C6	N7	C8	175.5°	179.9°
C6	C5	C10	H1	89.4°	90.0°
C6	C5	C10	H2	30.6°	150.0°
C6	C5	C10	H3	150.6°	30.0°
C6	C5	C4	H4	179.5°	179.7°
C5	C6	N7	H7	4.6°	0.0°
C2	C1	C6	C9	178.3°	179.8°
C2	C1	C6	N7	177.5°	179.7°
C2	C1	C9	O12	46.9°	0.0°
C2	C1	C9	C8	174.3°	179.4°
C1	C2	C3	H5	178.7°	180.0°
C1	C6	N7	C8	2.9°	0.2°
C6	C1	C9	O12	131.2°	179.8°
C6	C1	C9	C8	3.8°	0.4°
C6	C1	C2	H6	179.9°	179.8°
C1	C6	N7	H7	177.1°	179.7°
N7	C6	C1	C9	0.8°	0.1°
C6	N7	C8	H7	180.0°	180.0°
C6	N7	C8	C9	5.4°	0.5°
C6	N7	C8	O11	178.3°	180.0°
C1	C9	C8	N7	5.6°	0.5°
C1	C9	O12	C8	122.8°	179.3°
C1	C9	C8	O11	177.9°	180.0°
C9	C1	C2	H6	2.3°	0.0°
N7	C8	C9	O12	134.4°	179.9°
N7	C8	C9	O11	176.5°	179.5°
O12	C9	C8	O11	49.1°	0.6°
C9	C8	N7	H7	174.6°	179.5°
O11	C8	N7	H7	1.7°	0.0°
H1	C10	H2	H3	120.0°	120.0°
H4	C4	C3	H5	1.5°	0.1°
H5	C3	C2	H6	1.3°	0.1°

223166

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