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Summary Geometry Related PDB entries

BUB

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	56.58Å
C1	H11	sing	1.09Å	1.11Å
C1	H12	sing	1.09Å	1.11Å
C1	H13	sing	1.09Å	1.11Å
C2	C6	sing	1.53Å	1.52Å
C2	H21	sing	1.09Å	1.10Å
C2	H22	sing	1.09Å	1.10Å
C6	C9	sing	1.53Å	1.50Å
C6	H61	sing	1.09Å	1.10Å
C6	H62	sing	1.09Å	1.10Å
C9	B12	sing	1.57Å	1.59Å
C9	H91	sing	1.09Å	1.10Å
C9	H92	sing	1.09Å	1.10Å
B12	O15	sing	1.42Å	1.35Å
B12	O16	sing	1.42Å	1.39Å
O15	HO15	sing	0.97Å	0.95Å
O16	HO16	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	H11	29.5°	109.4°
C2	C1	H12	155.5°	109.5°
C2	C1	H13	155.5°	109.5°
C1	C2	C6	29.5°	109.5°
C1	C2	H21	123.9°	109.5°
C1	C2	H22	124.0°	109.5°
H11	C1	H12	155.5°	109.5°
H11	C1	H13	155.4°	109.5°
H12	C1	H13	39.7°	109.5°
C6	C2	H21	123.9°	109.4°
C6	C2	H22	123.9°	109.4°
C2	C6	C9	139.8°	109.5°
C2	C6	H61	101.5°	109.4°
C2	C6	H62	101.4°	109.4°
H21	C2	H22	109.5°	109.5°
C9	C6	H61	101.4°	109.5°
C9	C6	H62	101.4°	109.5°
C6	C9	B12	115.2°	109.5°
C6	C9	H91	108.0°	109.5°
C6	C9	H92	108.0°	109.5°
H61	C6	H62	109.5°	109.5°
B12	C9	H91	108.0°	109.5°
B12	C9	H92	108.0°	109.5°
C9	B12	O15	104.3°	120.0°
C9	B12	O16	122.1°	120.0°
H91	C9	H92	109.5°	109.5°
O15	B12	O16	106.0°	119.9°
B12	O15	HO15	109.5°	114.0°
B12	O16	HO16	109.5°	114.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	H11	H12	125.2°	120.0°
C2	C1	H11	H13	125.3°	120.0°
C2	C1	H12	H13	142.2°	120.0°
C1	C2	C6	H21	100.2°	120.0°
C1	C2	C6	H22	100.2°	120.0°
C1	C2	H21	H22	162.1°	120.1°
C1	C2	C6	C9	5.0°	180.0°
C1	C2	C6	H61	118.6°	60.0°
C1	C2	C6	H62	128.6°	60.0°
H11	C1	H12	H13	142.2°	120.0°
H11	C1	C2	C6	180.0°	180.0°
H11	C1	C2	H21	79.8°	60.0°
H11	C1	C2	H22	79.8°	60.0°
H12	C1	C2	C6	54.8°	60.0°
H12	C1	C2	H21	45.4°	60.0°
H12	C1	C2	H22	155.0°	180.0°
H13	C1	C2	C6	54.8°	60.0°
H13	C1	C2	H21	155.0°	180.0°
H13	C1	C2	H22	45.4°	60.0°
C6	C2	H21	H22	162.1°	119.9°
C2	C6	C9	H61	123.6°	120.0°
C2	C6	C9	H62	123.6°	120.0°
C2	C6	H61	H62	106.6°	119.9°
C2	C6	C9	B12	1.4°	180.0°
C2	C6	C9	H91	122.2°	60.0°
C2	C6	C9	H92	119.4°	60.0°
H21	C2	C6	C9	105.3°	60.0°
H21	C2	C6	H61	18.3°	180.0°
H21	C2	C6	H62	131.2°	60.1°
H22	C2	C6	C9	95.2°	60.0°
H22	C2	C6	H61	141.2°	60.1°
H22	C2	C6	H62	28.4°	180.0°
C9	C6	H61	H62	106.6°	120.1°
C6	C9	B12	H91	120.9°	120.0°
C6	C9	B12	H92	120.8°	120.0°
C6	C9	H91	H92	117.4°	120.0°
C6	C9	B12	O15	61.2°	0.0°
C6	C9	B12	O16	58.5°	180.0°
H61	C6	C9	B12	122.2°	60.0°
H61	C6	C9	H91	1.4°	180.0°
H61	C6	C9	H92	117.0°	60.0°
H62	C6	C9	B12	125.0°	60.0°
H62	C6	C9	H91	114.2°	60.0°
H62	C6	C9	H92	4.2°	180.0°
B12	C9	H91	H92	117.3°	120.0°
C9	B12	O15	O16	130.0°	180.0°
C9	B12	O15	HO15	180.0°	180.0°
C9	B12	O16	HO16	180.0°	180.0°
H91	C9	B12	O15	59.7°	120.0°
H91	C9	B12	O16	179.3°	60.0°
H92	C9	B12	O15	178.0°	120.0°
H92	C9	B12	O16	62.3°	60.0°
O15	B12	O16	HO16	61.2°	0.0°
O16	B12	O15	HO15	50.0°	0.0°

223532

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