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Summary Geometry Related PDB entries

MS9

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	CL1	sing	1.74Å	1.75Å
C9	C2	doub	1.39Å	1.42Å	Aromatic
C2	C3	sing	1.38Å	1.38Å	Aromatic
C3	C5	doub	1.39Å	1.43Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
C6	C5	sing	1.40Å	1.43Å	Aromatic
C5	N18	sing	1.39Å	1.37Å
C7	C6	doub	1.40Å	1.44Å	Aromatic
C6	C11	sing	1.47Å	1.51Å
C9	C7	sing	1.38Å	1.43Å	Aromatic
C7	H7	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
O13	C11	sing	1.35Å	1.39Å
C11	O12	doub	1.22Å	1.26Å
C14	O13	sing	1.45Å	1.45Å
C14	H14	sing	1.09Å	1.10Å
C14	H14A	sing	1.09Å	1.10Å
C14	H14B	sing	1.09Å	1.10Å
N18	HN18	sing	0.97Å	1.00Å
N18	HN1A	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL1	C2	C9	118.5°	119.8°
CL1	C2	C3	119.7°	119.8°
C9	C2	C3	121.7°	120.4°
C2	C9	C7	117.5°	120.4°
C2	C9	H9	121.3°	119.8°
C2	C3	C5	121.8°	120.0°
C2	C3	H3	119.1°	120.0°
C5	C3	H3	119.1°	120.0°
C3	C5	C6	118.0°	119.7°
C3	C5	N18	118.0°	120.2°
C6	C5	N18	124.0°	120.2°
C5	C6	C7	119.4°	119.6°
C5	C6	C11	121.7°	120.2°
C5	N18	HN18	109.5°	120.0°
C5	N18	HN1A	109.5°	120.0°
C7	C6	C11	118.7°	120.2°
C6	C7	C9	121.3°	120.0°
C6	C7	H7	119.3°	120.0°
C6	C11	O13	116.4°	120.0°
C6	C11	O12	117.5°	120.0°
C9	C7	H7	119.3°	120.0°
C7	C9	H9	121.2°	119.8°
O13	C11	O12	125.8°	119.9°
C11	O13	C14	108.9°	117.0°
O13	C14	H14	109.5°	109.4°
O13	C14	H14A	109.5°	109.4°
O13	C14	H14B	109.4°	109.5°
H14	C14	H14A	109.4°	109.5°
H14	C14	H14B	109.5°	109.5°
H14A	C14	H14B	109.5°	109.5°
HN18	N18	HN1A	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL1	C2	C9	C3	177.9°	179.8°
CL1	C2	C3	C5	179.7°	180.0°
CL1	C2	C3	H3	0.3°	0.0°
CL1	C2	C9	C7	176.4°	179.7°
CL1	C2	C9	H9	3.6°	0.0°
C9	C2	C3	C5	2.4°	0.2°
C9	C2	C3	H3	177.6°	179.7°
C2	C9	C7	C6	5.1°	0.5°
C2	C9	C7	H9	180.0°	179.7°
C2	C9	C7	H7	174.9°	179.7°
C2	C3	C5	H3	180.0°	180.0°
C2	C3	C5	C6	2.7°	0.1°
C2	C3	C5	N18	179.4°	180.0°
C3	C2	C9	C7	1.5°	0.5°
C3	C2	C9	H9	178.5°	179.8°
C3	C5	C6	N18	177.8°	179.9°
C3	C5	C6	C7	0.9°	0.1°
C3	C5	C6	C11	176.1°	180.0°
C3	C5	N18	HN18	180.0°	5.5°
C3	C5	N18	HN1A	60.0°	174.4°
H3	C3	C5	C6	177.3°	180.0°
H3	C3	C5	N18	0.6°	0.1°
C5	C6	C7	C11	175.3°	180.0°
C5	C6	C7	C9	4.8°	0.2°
C5	C6	C7	H7	175.2°	180.0°
C5	C6	C11	O13	173.2°	174.1°
C5	C6	C11	O12	0.0°	5.9°
C6	C5	N18	HN18	2.3°	174.4°
C6	C5	N18	HN1A	117.8°	5.7°
N18	C5	C6	C7	176.8°	180.0°
N18	C5	C6	C11	1.7°	0.1°
C5	N18	HN18	HN1A	120.0°	179.9°
C6	C7	C9	H7	180.0°	179.7°
C6	C7	C9	H9	174.9°	179.8°
C7	C6	C11	O13	2.0°	5.9°
C7	C6	C11	O12	175.2°	174.1°
C11	C6	C7	C9	179.9°	179.7°
C11	C6	C7	H7	0.1°	0.0°
C6	C11	O13	O12	172.6°	180.0°
C6	C11	O13	C14	172.0°	180.0°
H7	C7	C9	H9	5.1°	0.0°
C11	O13	C14	H14	180.0°	180.0°
C11	O13	C14	H14A	60.0°	60.1°
C11	O13	C14	H14B	60.0°	60.0°
O12	C11	O13	C14	15.4°	0.0°
O13	C14	H14	H14A	120.0°	119.9°
O13	C14	H14	H14B	120.0°	120.0°
O13	C14	H14A	H14B	120.0°	120.0°
H14	C14	H14A	H14B	120.0°	120.1°

221716

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