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Summary Geometry Related PDB entries

BE1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.51Å	1.51Å
C1	H11	sing	1.09Å	1.11Å
C1	H12	sing	1.09Å	1.11Å
C1	H13	sing	1.09Å	1.12Å
C2	O2	doub	1.21Å	1.24Å
C2	N	sing	1.35Å	1.33Å
C3	C4	sing	1.53Å	1.52Å
C3	N	sing	1.46Å	1.46Å
C3	H31	sing	1.09Å	1.12Å
C3	H32	sing	1.09Å	1.11Å
C4	O4	sing	1.43Å	1.43Å
C4	H41	sing	1.09Å	1.11Å
C4	H42	sing	1.09Å	1.12Å
N	BR	sing	1.85Å	3.74Å
O4	P	sing	1.61Å	1.61Å
P	O1P	doub	1.48Å	1.48Å
P	O2P	sing	1.61Å	1.49Å
P	O3P	sing	1.61Å	1.61Å
O2P	HOP2	sing	0.97Å	0.95Å
O3P	HOP3	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	H11	111.5°	109.5°
C2	C1	H12	111.5°	109.5°
C2	C1	H13	111.5°	109.5°
C1	C2	O2	111.5°	120.0°
C1	C2	N	111.5°	120.0°
H11	C1	H12	111.5°	109.4°
H11	C1	H13	111.4°	109.5°
H12	C1	H13	98.9°	109.5°
O2	C2	N	116.8°	120.0°
C2	N	C3	124.2°	120.0°
C2	N	BR	28.4°	120.0°
C4	C3	N	112.1°	109.5°
C4	C3	H31	111.3°	109.5°
C4	C3	H32	111.3°	109.5°
C3	C4	O4	113.3°	109.5°
C3	C4	H41	110.8°	109.5°
C3	C4	H42	110.8°	109.5°
N	C3	H31	111.3°	109.5°
N	C3	H32	111.2°	109.5°
C3	N	BR	151.8°	120.0°
H31	C3	H32	99.0°	109.5°
O4	C4	H41	110.8°	109.4°
O4	C4	H42	110.8°	109.5°
C4	O4	P	125.4°	106.8°
H41	C4	H42	99.5°	109.5°
O4	P	O1P	112.1°	109.5°
O4	P	O2P	101.1°	109.4°
O4	P	O3P	115.1°	109.5°
O1P	P	O2P	120.3°	109.4°
O1P	P	O3P	112.6°	109.5°
O2P	P	O3P	94.3°	109.5°
P	O2P	HOP2	101.1°	106.8°
P	O3P	HOP3	115.1°	106.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	H11	H12	125.3°	120.0°
C2	C1	H11	H13	125.2°	120.0°
C2	C1	H12	H13	117.4°	120.0°
C1	C2	O2	N	129.8°	179.9°
C1	C2	N	C3	177.9°	180.0°
C1	C2	N	BR	8.2°	0.1°
H11	C1	H12	H13	117.3°	120.0°
H11	C1	C2	O2	180.0°	0.1°
H11	C1	C2	N	47.5°	180.0°
H12	C1	C2	O2	54.7°	120.0°
H12	C1	C2	N	77.8°	60.1°
H13	C1	C2	O2	54.8°	120.0°
H13	C1	C2	N	172.7°	60.0°
O2	C2	N	C3	48.2°	0.1°
O2	C2	N	BR	121.5°	180.0°
C2	N	C3	C4	133.5°	90.0°
C2	N	C3	BR	10.4°	179.9°
C2	N	C3	H31	8.2°	150.0°
C2	N	C3	H32	101.2°	29.9°
C4	C3	N	H31	125.3°	120.0°
C4	C3	N	H32	125.3°	120.0°
C4	C3	H31	H32	117.2°	120.0°
C3	C4	O4	H41	125.2°	120.0°
C3	C4	O4	H42	125.3°	120.0°
C3	C4	H41	H42	116.6°	120.0°
C4	C3	N	BR	123.1°	90.1°
C3	C4	O4	P	145.2°	180.0°
N	C3	H31	H32	117.1°	120.0°
N	C3	C4	O4	34.4°	60.0°
N	C3	C4	H41	90.9°	180.0°
N	C3	C4	H42	159.6°	60.0°
H31	C3	C4	O4	90.9°	60.0°
H31	C3	C4	H41	143.8°	60.0°
H31	C3	C4	H42	34.3°	180.0°
H31	C3	N	BR	2.2°	29.9°
H32	C3	C4	O4	159.6°	180.0°
H32	C3	C4	H41	34.4°	60.0°
H32	C3	C4	H42	75.1°	60.0°
H32	C3	N	BR	111.6°	150.0°
O4	C4	H41	H42	116.7°	120.0°
C4	O4	P	O1P	43.3°	60.0°
C4	O4	P	O2P	172.7°	180.0°
C4	O4	P	O3P	87.2°	60.0°
H41	C4	O4	P	89.5°	59.9°
H42	C4	O4	P	20.0°	60.0°
O4	P	O1P	O2P	118.6°	119.9°
O4	P	O1P	O3P	131.7°	120.1°
O4	P	O2P	O3P	116.7°	120.0°
O4	P	O2P	HOP2	180.0°	180.0°
O4	P	O3P	HOP3	180.0°	60.0°
O1P	P	O2P	O3P	119.4°	120.0°
O1P	P	O2P	HOP2	56.0°	60.1°
O1P	P	O3P	HOP3	49.8°	180.0°
O2P	P	O3P	HOP3	75.6°	60.0°
O3P	P	O2P	HOP2	63.3°	59.9°

221051

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