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Summary Geometry Related PDB entries

TJI

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C5	C4	sing	1.53Å	1.49Å
C4	C6	sing	1.53Å	1.51Å
C4	C3	sing	1.51Å	1.51Å
O2	C3	doub	1.21Å	1.21Å
C3	O1	sing	1.34Å	1.32Å
O1	C2	sing	1.45Å	1.46Å
C2	C1	sing	1.53Å	1.49Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C2	H5	sing	1.09Å	1.10Å
C4	H6	sing	1.09Å	1.10Å
C5	H7	sing	1.09Å	1.10Å
C5	H8	sing	1.09Å	1.10Å
C6	H10	sing	1.09Å	1.10Å
C6	H11	sing	1.09Å	1.10Å
C6	H12	sing	1.09Å	1.10Å
C5	BR1	sing	1.97Å	29.75Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C5	C4	C6	114.9°	109.4°
C5	C4	C3	112.6°	109.5°
C5	C4	H6	103.9°	109.5°
C4	C5	H7	104.2°	109.4°
C4	C5	H8	104.2°	109.5°
C4	C5	BR1	129.9°	109.5°
C6	C4	C3	116.0°	109.5°
C6	C4	H6	103.8°	109.5°
C4	C6	H10	109.5°	109.5°
C4	C6	H11	109.5°	109.4°
C4	C6	H12	109.4°	109.5°
C4	C3	O2	121.7°	120.0°
C4	C3	O1	113.5°	120.0°
C3	C4	H6	103.8°	109.5°
O2	C3	O1	124.4°	120.0°
C3	O1	C2	115.6°	117.0°
O1	C2	C1	110.8°	109.5°
O1	C2	H4	109.1°	109.5°
O1	C2	H5	109.1°	109.5°
C2	C1	H1	109.5°	109.5°
C2	C1	H2	109.5°	109.5°
C2	C1	H3	109.5°	109.5°
C1	C2	H4	109.1°	109.5°
C1	C2	H5	109.1°	109.4°
H1	C1	H2	109.5°	109.5°
H1	C1	H3	109.5°	109.4°
H2	C1	H3	109.5°	109.5°
H4	C2	H5	109.5°	109.5°
H7	C5	H8	109.5°	109.4°
H7	C5	BR1	104.1°	109.5°
H8	C5	BR1	104.1°	109.5°
H10	C6	H11	109.5°	109.5°
H10	C6	H12	109.5°	109.5°
H11	C6	H12	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C5	C4	C6	C3	134.1°	120.0°
C5	C4	C6	H6	112.8°	119.9°
C5	C4	C3	H6	111.7°	120.0°
C5	C4	C3	O2	63.9°	0.0°
C5	C4	C3	O1	122.4°	180.0°
C4	C5	H7	H8	110.9°	120.0°
C4	C5	H7	BR1	138.2°	120.0°
C4	C5	H8	BR1	138.3°	120.0°
C5	C4	C6	H10	180.0°	60.0°
C5	C4	C6	H11	60.0°	180.0°
C5	C4	C6	H12	60.0°	60.1°
C6	C4	C3	H6	113.1°	120.0°
C6	C4	C3	O2	160.9°	120.0°
C6	C4	C3	O1	12.8°	60.0°
C6	C4	C5	H7	140.3°	60.0°
C6	C4	C5	H8	105.0°	180.0°
C4	C6	H10	H11	120.0°	120.0°
C4	C6	H10	H12	120.0°	120.0°
C4	C6	H11	H12	120.0°	120.0°
C6	C4	C5	BR1	17.7°	60.0°
C4	C3	O2	O1	172.9°	180.0°
C4	C3	O1	C2	171.7°	180.0°
C3	C4	C5	H7	4.6°	60.0°
C3	C4	C5	H8	119.3°	60.0°
C3	C4	C6	H10	45.9°	180.0°
C3	C4	C6	H11	74.1°	60.0°
C3	C4	C6	H12	165.9°	59.9°
C3	C4	C5	BR1	118.0°	180.0°
O2	C3	O1	C2	1.8°	0.0°
O2	C3	C4	H6	47.8°	120.0°
C3	O1	C2	C1	154.5°	180.0°
C3	O1	C2	H4	34.3°	60.0°
C3	O1	C2	H5	85.3°	60.0°
O1	C3	C4	H6	125.9°	60.0°
O1	C2	C1	H4	120.2°	120.0°
O1	C2	C1	H5	120.2°	120.0°
O1	C2	C1	H1	180.0°	60.0°
O1	C2	C1	H2	60.0°	60.0°
O1	C2	C1	H3	60.0°	180.0°
O1	C2	H4	H5	119.4°	120.1°
C2	C1	H1	H2	120.0°	120.0°
C2	C1	H1	H3	120.0°	120.0°
C2	C1	H2	H3	120.0°	120.0°
C1	C2	H4	H5	119.4°	120.0°
H1	C1	H2	H3	120.0°	120.0°
H1	C1	C2	H4	59.8°	59.9°
H1	C1	C2	H5	59.8°	179.9°
H2	C1	C2	H4	179.8°	180.0°
H2	C1	C2	H5	60.2°	60.0°
H3	C1	C2	H4	60.2°	60.0°
H3	C1	C2	H5	179.8°	60.0°
H6	C4	C5	H7	107.0°	180.0°
H6	C4	C5	H8	7.7°	60.1°
H6	C4	C6	H10	67.2°	60.0°
H6	C4	C6	H11	172.8°	60.1°
H6	C4	C6	H12	52.8°	180.0°
H6	C4	C5	BR1	130.4°	60.0°
H7	C5	H8	BR1	110.8°	120.0°
H10	C6	H11	H12	120.0°	120.0°

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