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Summary Geometry Related PDB entries

2WR

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O7	C3	doub	1.22Å	1.22Å
C3	N4	sing	1.35Å	1.35Å
C3	C2	sing	1.47Å	1.51Å
C8	C2	doub	1.40Å	1.40Å	Aromatic
C8	C10	sing	1.38Å	1.39Å	Aromatic
C2	C1	sing	1.40Å	1.40Å	Aromatic
C10	C12	doub	1.39Å	1.40Å	Aromatic
O21	C18	doub	1.21Å	1.22Å
C1	O16	sing	1.36Å	1.39Å
C1	C14	doub	1.39Å	1.39Å	Aromatic
O16	C17	sing	1.43Å	1.43Å
C12	C14	sing	1.38Å	1.40Å	Aromatic
C12	F13	sing	1.35Å	1.33Å
C18	C17	sing	1.51Å	1.49Å
C18	O19	sing	1.34Å	1.33Å
N4	H1	sing	0.97Å	1.00Å
N4	H2	sing	0.97Å	1.00Å
C8	H3	sing	1.08Å	1.08Å
C10	H4	sing	1.08Å	1.08Å
C14	H5	sing	1.08Å	1.08Å
C17	H6	sing	1.09Å	1.10Å
C17	H7	sing	1.09Å	1.10Å
O19	H8	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O7	C3	N4	121.0°	120.0°
O7	C3	C2	120.9°	120.0°
N4	C3	C2	118.1°	120.0°
C3	N4	H1	120.0°	120.1°
C3	N4	H2	120.0°	120.0°
C3	C2	C8	118.9°	120.1°
C3	C2	C1	121.2°	120.2°
C2	C8	C10	120.4°	120.0°
C8	C2	C1	119.8°	119.7°
C2	C8	H3	119.8°	120.0°
C8	C10	C12	119.3°	120.2°
C10	C8	H3	119.8°	120.0°
C8	C10	H4	120.3°	119.9°
C2	C1	O16	117.6°	120.1°
C2	C1	C14	120.3°	119.7°
C10	C12	C14	121.0°	120.4°
C10	C12	F13	119.4°	119.8°
C12	C10	H4	120.4°	119.8°
O21	C18	C17	122.8°	120.0°
O21	C18	O19	124.6°	120.0°
O16	C1	C14	122.1°	120.2°
C1	O16	C17	117.9°	117.0°
C1	C14	C12	119.2°	120.0°
C1	C14	H5	120.4°	119.9°
O16	C17	C18	108.2°	109.5°
O16	C17	H6	109.8°	109.5°
O16	C17	H7	109.8°	109.5°
C14	C12	F13	119.5°	119.8°
C12	C14	H5	120.4°	120.0°
C17	C18	O19	112.6°	119.9°
C18	C17	H6	109.8°	109.5°
C18	C17	H7	109.8°	109.5°
C18	O19	H8	109.5°	116.9°
H1	N4	H2	120.0°	119.9°
H6	C17	H7	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O7	C3	N4	C2	176.8°	179.9°
O7	C3	C2	C8	40.4°	180.0°
O7	C3	C2	C1	141.8°	0.0°
O7	C3	N4	H1	0.0°	179.9°
O7	C3	N4	H2	180.0°	0.0°
N4	C3	C2	C8	136.3°	0.0°
N4	C3	C2	C1	41.4°	180.0°
C3	N4	H1	H2	180.0°	180.0°
C3	C2	C8	C1	177.7°	180.0°
C3	C2	C8	C10	178.4°	180.0°
C3	C2	C1	O16	3.8°	0.0°
C3	C2	C1	C14	178.5°	179.7°
C2	C3	N4	H1	176.8°	0.0°
C2	C3	N4	H2	3.2°	180.0°
C3	C2	C8	H3	1.6°	0.0°
C2	C8	C10	H3	180.0°	180.0°
C2	C8	C10	C12	0.2°	0.0°
C8	C2	C1	O16	178.5°	180.0°
C8	C2	C1	C14	0.8°	0.3°
C2	C8	C10	H4	179.8°	180.0°
C10	C8	C2	C1	0.6°	0.0°
C8	C10	C12	H4	180.0°	179.9°
C8	C10	C12	C14	0.0°	0.3°
C8	C10	C12	F13	179.9°	180.0°
C2	C1	O16	C14	177.6°	179.7°
C2	C1	O16	C17	149.6°	179.7°
C2	C1	C14	C12	0.7°	0.6°
C1	C2	C8	H3	179.3°	180.0°
C2	C1	C14	H5	179.3°	179.7°
C10	C12	C14	C1	0.3°	0.6°
C10	C12	C14	F13	179.9°	179.7°
C12	C10	C8	H3	179.7°	180.0°
C10	C12	C14	H5	179.7°	179.7°
O21	C18	C17	O16	14.3°	0.0°
O21	C18	C17	O19	179.2°	180.0°
O21	C18	C17	H6	134.1°	120.0°
O21	C18	C17	H7	105.5°	120.0°
O21	C18	O19	H8	0.0°	0.0°
O16	C1	C14	C12	178.2°	179.7°
C1	O16	C17	C18	72.8°	180.0°
O16	C1	C14	H5	1.8°	0.0°
C1	O16	C17	H6	47.0°	60.0°
C1	O16	C17	H7	167.5°	60.0°
C14	C1	O16	C17	32.8°	0.0°
C1	C14	C12	H5	180.0°	179.7°
C1	C14	C12	F13	179.8°	179.7°
O16	C17	C18	H6	119.8°	120.0°
O16	C17	C18	H7	119.8°	120.0°
O16	C17	C18	O19	166.5°	180.0°
O16	C17	H6	H7	120.6°	120.0°
C14	C12	C10	H4	180.0°	179.8°
F13	C12	C10	H4	0.1°	0.0°
F13	C12	C14	H5	0.2°	0.1°
C18	C17	H6	H7	120.6°	120.0°
C17	C18	O19	H8	179.2°	180.0°
O19	C18	C17	H6	46.7°	60.0°
O19	C18	C17	H7	73.7°	60.0°
H3	C8	C10	H4	0.3°	0.1°

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