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Summary Geometry Related PDB entries

VTL

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	C8	sing	1.43Å	1.37Å
C8	C7	sing	1.53Å	1.51Å
C7	C3	sing	1.51Å	1.50Å
C4	C3	doub	1.38Å	1.35Å	Aromatic
C4	C5	sing	1.38Å	1.36Å	Aromatic
C3	C2	sing	1.38Å	1.35Å	Aromatic
C5	C6	doub	1.39Å	1.34Å	Aromatic
C2	C1	doub	1.39Å	1.36Å	Aromatic
C6	C1	sing	1.39Å	1.38Å	Aromatic
C6	O1	sing	1.36Å	1.34Å
C1	O	sing	1.36Å	1.33Å
O	C	sing	1.43Å	1.38Å
C7	H1	sing	1.09Å	1.10Å
C7	H2	sing	1.09Å	1.10Å
C8	H3	sing	1.09Å	1.10Å
C8	H4	sing	1.09Å	1.10Å
O1	H5	sing	0.97Å	0.95Å
C5	H6	sing	1.08Å	1.08Å
C4	H7	sing	1.08Å	1.08Å
C2	H8	sing	1.08Å	1.08Å
O2	H9	sing	0.97Å	0.95Å
C	H10	sing	1.09Å	1.10Å
C	H11	sing	1.09Å	1.10Å
C	H12	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C8	C7	104.6°	109.5°
O2	C8	H3	110.7°	109.5°
O2	C8	H4	110.7°	109.5°
C8	O2	H9	109.5°	114.0°
C8	C7	C3	110.5°	109.5°
C8	C7	H1	109.2°	109.4°
C8	C7	H2	109.2°	109.5°
C7	C8	H3	110.7°	109.4°
C7	C8	H4	110.7°	109.4°
C7	C3	C4	119.2°	119.9°
C7	C3	C2	121.2°	119.9°
C3	C7	H1	109.2°	109.5°
C3	C7	H2	109.2°	109.5°
C3	C4	C5	122.0°	120.1°
C4	C3	C2	119.5°	120.2°
C3	C4	H7	119.0°	120.0°
C4	C5	C6	118.8°	120.0°
C4	C5	H6	120.6°	120.1°
C5	C4	H7	119.0°	119.9°
C3	C2	C1	119.1°	120.0°
C3	C2	H8	120.4°	120.0°
C5	C6	C1	120.0°	119.9°
C5	C6	O1	122.7°	120.1°
C6	C5	H6	120.6°	120.0°
C2	C1	C6	120.6°	119.8°
C2	C1	O	120.3°	120.1°
C1	C2	H8	120.4°	119.9°
C1	C6	O1	117.3°	120.1°
C6	C1	O	119.1°	120.1°
C6	O1	H5	109.5°	114.0°
C1	O	C	116.5°	116.9°
O	C	H10	109.5°	109.5°
O	C	H11	109.4°	109.5°
O	C	H12	109.4°	109.4°
H1	C7	H2	109.5°	109.5°
H3	C8	H4	109.5°	109.5°
H10	C	H11	109.5°	109.5°
H10	C	H12	109.5°	109.5°
H11	C	H12	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C8	C7	H3	119.2°	120.0°
O2	C8	C7	H4	119.2°	120.0°
O2	C8	C7	C3	164.7°	180.0°
O2	C8	C7	H1	75.2°	60.0°
O2	C8	C7	H2	44.5°	60.0°
O2	C8	H3	H4	122.3°	120.1°
C8	C7	C3	H1	120.2°	120.0°
C8	C7	C3	H2	120.2°	120.0°
C8	C7	C3	C4	104.7°	90.0°
C8	C7	C3	C2	76.3°	90.3°
C8	C7	H1	H2	119.5°	120.0°
C7	C8	H3	H4	122.3°	120.0°
C7	C8	O2	H9	180.0°	180.0°
C7	C3	C4	C2	179.0°	179.7°
C7	C3	C4	C5	179.3°	180.0°
C7	C3	C2	C1	179.2°	179.7°
C3	C7	H1	H2	119.5°	120.0°
C3	C7	C8	H3	45.5°	60.0°
C3	C7	C8	H4	76.1°	60.0°
C7	C3	C4	H7	0.7°	0.3°
C7	C3	C2	H8	0.8°	0.3°
C3	C4	C5	H7	180.0°	179.7°
C3	C4	C5	C6	0.0°	0.3°
C4	C3	C2	C1	0.2°	0.0°
C4	C3	C7	H1	135.2°	30.0°
C4	C3	C7	H2	15.5°	150.0°
C3	C4	C5	H6	180.0°	179.7°
C4	C3	C2	H8	179.8°	180.0°
C5	C4	C3	C2	0.3°	0.3°
C4	C5	C6	H6	180.0°	180.0°
C4	C5	C6	C1	0.4°	0.0°
C4	C5	C6	O1	179.8°	180.0°
C3	C2	C1	H8	180.0°	179.9°
C3	C2	C1	C6	0.2°	0.3°
C3	C2	C1	O	178.2°	180.0°
C2	C3	C7	H1	43.8°	149.7°
C2	C3	C7	H2	163.5°	29.7°
C2	C3	C4	H7	179.7°	180.0°
C5	C6	C1	C2	0.5°	0.3°
C5	C6	C1	O1	179.9°	180.0°
C5	C6	C1	O	177.9°	180.0°
C5	C6	O1	H5	180.0°	89.9°
C6	C5	C4	H7	180.0°	180.0°
C2	C1	C6	O	178.4°	179.7°
C2	C1	C6	O1	179.7°	179.8°
C2	C1	O	C	1.6°	0.3°
C6	C1	O	C	179.9°	180.0°
C1	C6	O1	H5	0.1°	90.0°
C1	C6	C5	H6	179.6°	180.0°
C6	C1	C2	H8	179.8°	179.7°
O1	C6	C1	O	2.0°	0.0°
O1	C6	C5	H6	0.2°	0.0°
O	C1	C2	H8	1.9°	0.0°
C1	O	C	H10	180.0°	60.0°
C1	O	C	H11	60.0°	60.0°
C1	O	C	H12	60.0°	180.0°
O	C	H10	H11	120.0°	120.1°
O	C	H10	H12	120.0°	120.0°
O	C	H11	H12	120.0°	120.0°
H1	C7	C8	H3	165.6°	60.0°
H1	C7	C8	H4	44.1°	NaN°
H2	C7	C8	H3	74.7°	180.0°
H2	C7	C8	H4	163.7°	60.0°
H3	C8	O2	H9	60.7°	60.1°
H4	C8	O2	H9	60.8°	60.0°
H6	C5	C4	H7	0.0°	0.0°
H10	C	H11	H12	120.0°	120.0°

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