PRD_900081

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	O1	sing	1.43Å	1.42Å
C1	O5	sing	1.43Å	1.33Å
C1	C2	sing	1.53Å	1.52Å
O1	CAV	sing	1.43Å	1.23Å
C2	O2	sing	1.43Å	1.37Å
C2	C3	sing	1.53Å	1.54Å
C3	O3	sing	1.43Å	1.36Å
C3	C4	sing	1.53Å	1.55Å
C4	C5	sing	1.53Å	1.55Å
C4	O4	sing	1.43Å	1.38Å
C5	C6	sing	1.53Å	1.50Å
C5	O5	sing	1.43Å	1.42Å
C6	O6	sing	1.43Å	1.38Å
OAB	CAJ	sing	1.43Å	1.32Å
OAC	CAK	sing	1.43Å	1.30Å
OAG	CAR	sing	1.43Å	1.39Å
OAH	CAW	sing	1.43Å	1.43Å
CAJ	CAT	sing	1.53Å	1.43Å
CAK	CAW	sing	1.53Å	1.48Å
OAN	CAW	sing	1.44Å	1.33Å
OAN	CAT	sing	1.44Å	1.34Å
CAR	CAT	sing	1.55Å	1.51Å
CAR	CAV	sing	1.55Å	1.52Å
CAV	CAW	sing	1.54Å	1.51Å
C1	H1	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
O2	HO2	sing	0.97Å	0.95Å
C3	H3	sing	1.09Å	1.10Å
O3	HO3	sing	0.97Å	0.95Å
C4	H4	sing	1.09Å	1.10Å
O4	HO4	sing	0.97Å	0.95Å
C5	H5	sing	1.09Å	1.10Å
C6	H6A	sing	1.09Å	1.10Å
C6	H6	sing	1.09Å	1.10Å
O6	HO6	sing	0.97Å	0.95Å
OAB	HOAB	sing	0.97Å	0.95Å
OAC	HOAC	sing	0.97Å	0.95Å
OAG	HOAG	sing	0.97Å	0.95Å
OAH	HOAH	sing	0.97Å	0.95Å
CAJ	HAJ	sing	1.09Å	1.10Å
CAJ	HAJA	sing	1.09Å	1.10Å
CAK	HAK	sing	1.09Å	1.10Å
CAK	HAKA	sing	1.09Å	1.10Å
CAR	HAR	sing	1.09Å	1.10Å
CAT	HAT	sing	1.09Å	1.10Å
CAV	HAV	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	O5	101.8°	109.5°
O1	C1	C2	126.3°	109.5°
C1	O1	CAV	119.6°	114.0°
O1	C1	H1	108.7°	109.5°
O5	C1	C2	101.7°	109.4°
C1	O5	C5	119.7°	114.1°
O5	C1	H1	110.0°	109.5°
C1	C2	O2	108.8°	109.6°
C1	C2	C3	110.6°	109.2°
C2	C1	H1	107.4°	109.5°
C1	C2	H2	107.4°	109.5°
O1	CAV	CAR	99.0°	110.5°
O1	CAV	CAW	106.6°	110.5°
O1	CAV	HAV	119.1°	110.5°
O2	C2	C3	113.4°	109.5°
O2	C2	H2	109.3°	109.5°
C2	O2	HO2	109.5°	114.0°
C2	C3	O3	109.5°	109.5°
C2	C3	C4	108.6°	109.0°
C3	C2	H2	107.1°	109.5°
C2	C3	H3	108.1°	109.5°
O3	C3	C4	111.8°	109.5°
O3	C3	H3	110.7°	109.6°
C3	O3	HO3	109.5°	114.0°
C3	C4	C5	107.3°	109.2°
C3	C4	O4	112.8°	109.5°
C4	C3	H3	108.0°	109.6°
C3	C4	H4	107.5°	109.5°
C5	C4	O4	111.7°	109.5°
C4	C5	C6	113.5°	109.4°
C4	C5	O5	114.7°	109.4°
C5	C4	H4	107.5°	109.5°
C4	C5	H5	107.4°	109.5°
O4	C4	H4	109.7°	109.6°
C4	O4	HO4	109.5°	114.0°
C6	C5	O5	104.0°	109.5°
C5	C6	O6	109.1°	109.4°
C6	C5	H5	107.9°	109.5°
C5	C6	H6A	109.6°	109.4°
C5	C6	H6	109.5°	109.5°
O5	C5	H5	109.0°	109.5°
O6	C6	H6A	109.6°	109.4°
O6	C6	H6	109.6°	109.5°
C6	O6	HO6	109.5°	114.0°
OAB	CAJ	CAT	103.0°	109.4°
CAJ	OAB	HOAB	109.5°	114.0°
OAB	CAJ	HAJ	111.1°	109.5°
OAB	CAJ	HAJA	111.1°	109.5°
OAC	CAK	CAW	113.2°	109.5°
CAK	OAC	HOAC	109.5°	114.0°
OAC	CAK	HAK	108.6°	109.4°
OAC	CAK	HAKA	108.5°	109.5°
OAG	CAR	CAT	112.0°	110.9°
OAG	CAR	CAV	109.2°	110.9°
CAR	OAG	HOAG	109.5°	114.0°
OAG	CAR	HAR	112.4°	110.8°
OAH	CAW	CAK	106.3°	109.8°
OAH	CAW	OAN	105.1°	109.9°
OAH	CAW	CAV	111.7°	109.9°
CAW	OAH	HOAH	109.5°	114.0°
CAJ	CAT	OAN	97.5°	110.7°
CAJ	CAT	CAR	96.8°	110.6°
CAT	CAJ	HAJ	111.1°	109.4°
CAT	CAJ	HAJA	111.1°	109.5°
CAJ	CAT	HAT	116.1°	110.5°
CAK	CAW	OAN	118.8°	109.9°
CAK	CAW	CAV	106.2°	110.0°
CAW	CAK	HAK	108.5°	109.5°
CAW	CAK	HAKA	108.5°	109.4°
CAW	OAN	CAT	110.3°	107.0°
OAN	CAW	CAV	108.7°	107.3°
OAN	CAT	CAR	110.7°	103.5°
OAN	CAT	HAT	118.0°	110.6°
CAT	CAR	CAV	101.9°	102.1°
CAT	CAR	HAR	110.5°	110.9°
CAR	CAT	HAT	114.6°	110.7°
CAR	CAV	CAW	103.6°	104.2°
CAV	CAR	HAR	110.4°	110.9°
CAR	CAV	HAV	113.3°	110.5°
CAW	CAV	HAV	113.4°	110.6°
H6A	C6	H6	109.5°	109.5°
HAJ	CAJ	HAJA	109.5°	109.5°
HAK	CAK	HAKA	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	O5	C2	131.3°	120.0°
O1	C1	O5	H1	115.0°	120.0°
O1	C1	C2	H1	130.2°	120.0°
O1	C1	C2	O2	78.1°	57.5°
O1	C1	C2	C3	47.1°	62.4°
O1	C1	O5	C5	67.1°	58.8°
C1	O1	CAV	CAR	159.7°	91.5°
C1	O1	CAV	CAW	93.2°	153.8°
O1	C1	C2	H2	163.7°	177.7°
C1	O1	CAV	HAV	36.6°	31.1°
O5	C1	C2	H1	115.5°	120.0°
O5	C1	O1	CAV	165.7°	70.0°
O5	C1	C2	O2	167.7°	177.5°
O5	C1	C2	C3	67.1°	57.6°
C1	O5	C5	C4	55.8°	61.2°
C1	O5	C5	C6	179.6°	178.9°
O5	C1	C2	H2	49.4°	62.3°
C1	O5	C5	H5	64.7°	58.8°
C2	C1	O1	CAV	51.5°	170.0°
C1	C2	O2	C3	123.6°	119.7°
C1	C2	O2	H2	117.0°	120.2°
C1	C2	C3	H2	116.8°	119.9°
C1	C2	C3	O3	174.4°	176.8°
C1	C2	C3	C4	63.2°	57.0°
C2	C1	O5	C5	64.2°	61.2°
C1	C2	O2	HO2	180.0°	60.0°
C1	C2	C3	H3	53.8°	63.0°
O1	CAV	CAR	OAG	124.3°	102.3°
O1	CAV	CAW	OAH	121.9°	123.9°
O1	CAV	CAW	CAK	6.4°	2.9°
O1	CAV	CAW	OAN	122.6°	116.7°
O1	CAV	CAR	CAT	117.1°	139.5°
O1	CAV	CAR	CAW	109.6°	118.7°
O1	CAV	CAR	HAV	127.2°	122.5°
O1	CAV	CAW	HAV	133.0°	122.6°
CAV	O1	C1	H1	78.2°	50.1°
O1	CAV	CAR	HAR	0.3°	21.3°
O2	C2	C3	H2	120.7°	120.1°
O2	C2	C3	O3	51.9°	63.2°
O2	C2	C3	C4	174.2°	176.9°
O2	C2	C1	H1	52.1°	62.5°
O2	C2	C3	H3	68.8°	56.9°
C2	C3	O3	C4	120.4°	119.6°
C2	C3	O3	H3	119.1°	120.2°
C2	C3	C4	H3	117.0°	119.9°
C2	C3	C4	C5	46.7°	57.0°
C2	C3	C4	O4	170.2°	176.9°
C3	C2	C1	H1	177.3°	177.6°
C3	C2	O2	HO2	56.5°	179.7°
C2	C3	O3	HO3	180.0°	60.0°
C2	C3	C4	H4	68.7°	62.9°
O3	C3	C4	H3	122.1°	120.2°
O3	C3	C4	C5	167.6°	176.8°
O3	C3	C4	O4	68.9°	63.3°
O3	C3	C2	H2	68.8°	56.9°
O3	C3	C4	H4	52.2°	57.0°
C3	C4	C5	O4	124.2°	119.9°
C3	C4	C5	H4	115.4°	119.9°
C3	C4	O4	H4	119.8°	120.1°
C3	C4	C5	C6	160.9°	177.6°
C3	C4	C5	O5	41.5°	57.6°
C4	C3	C2	H2	53.5°	63.0°
C4	C3	O3	HO3	59.6°	179.5°
C3	C4	O4	HO4	180.0°	60.0°
C3	C4	C5	H5	79.9°	62.4°
C5	C4	O4	H4	119.1°	120.2°
C4	C5	C6	O5	125.4°	119.9°
C4	C5	C6	H5	118.9°	120.0°
C4	C5	O5	H5	120.4°	120.0°
C4	C5	C6	O6	67.1°	175.0°
C5	C4	C3	H3	70.3°	62.9°
C5	C4	O4	HO4	59.0°	179.7°
C4	C5	C6	H6A	173.0°	55.1°
C4	C5	C6	H6	52.9°	65.0°
O4	C4	C5	C6	74.9°	62.6°
O4	C4	C5	O5	165.7°	177.5°
O4	C4	C3	H3	53.2°	57.0°
O4	C4	C5	H5	44.3°	57.5°
C6	C5	O5	H5	115.0°	120.1°
C5	C6	O6	H6A	120.0°	119.9°
C5	C6	O6	H6	119.9°	120.0°
C6	C5	C4	H4	45.5°	57.7°
C5	C6	H6A	H6	120.1°	120.0°
C5	C6	O6	HO6	180.0°	180.0°
O5	C5	C6	O6	58.3°	65.1°
C5	O5	C1	H1	177.8°	178.8°
O5	C5	C4	H4	73.9°	62.2°
O5	C5	C6	H6A	61.7°	174.9°
O5	C5	C6	H6	178.3°	54.9°
O6	C6	C5	H5	174.1°	55.0°
O6	C6	H6A	H6	120.2°	120.0°
OAB	CAJ	CAT	HAJ	119.0°	119.9°
OAB	CAJ	CAT	HAJA	118.9°	120.0°
OAB	CAJ	CAT	OAN	165.8°	66.4°
OAB	CAJ	CAT	CAR	53.8°	179.5°
OAB	CAJ	HAJ	HAJA	123.0°	120.1°
OAB	CAJ	CAT	HAT	67.8°	56.5°
OAC	CAK	CAW	OAH	120.3°	59.3°
OAC	CAK	CAW	HAK	120.6°	120.0°
OAC	CAK	CAW	HAKA	120.5°	120.0°
OAC	CAK	CAW	OAN	2.2°	61.7°
OAC	CAK	CAW	CAV	120.6°	179.6°
OAC	CAK	HAK	HAKA	118.3°	120.0°
OAG	CAR	CAT	CAJ	148.2°	86.3°
OAG	CAR	CAT	OAN	111.1°	155.2°
OAG	CAR	CAT	CAV	116.6°	118.2°
OAG	CAR	CAT	HAR	126.1°	123.6°
OAG	CAR	CAV	HAR	124.0°	123.6°
OAG	CAR	CAV	CAW	126.1°	139.1°
OAG	CAR	CAT	HAT	25.4°	36.6°
OAG	CAR	CAV	HAV	2.9°	20.3°
OAH	CAW	CAK	OAN	118.1°	121.0°
OAH	CAW	CAK	CAV	119.1°	121.1°
OAH	CAW	OAN	CAV	119.7°	119.4°
OAH	CAW	OAN	CAT	143.0°	92.9°
OAH	CAW	CAV	CAR	134.2°	117.4°
OAH	CAW	CAK	HAK	0.2°	60.7°
OAH	CAW	CAK	HAKA	119.1°	179.3°
OAH	CAW	CAV	HAV	11.0°	1.3°
CAJ	CAT	OAN	CAW	81.9°	158.5°
CAJ	CAT	OAN	CAR	100.2°	118.5°
CAJ	CAT	OAN	HAT	124.9°	122.8°
CAJ	CAT	CAR	HAT	122.8°	122.9°
CAJ	CAT	CAR	CAV	95.3°	155.5°
CAT	CAJ	OAB	HOAB	180.0°	180.0°
CAT	CAJ	HAJ	HAJA	123.0°	120.0°
CAJ	CAT	CAR	HAR	22.1°	37.3°
CAK	CAW	OAN	CAV	121.5°	119.6°
CAK	CAW	OAN	CAT	98.2°	146.1°
CAK	CAW	CAV	CAR	110.3°	121.6°
CAW	CAK	OAC	HOAC	180.0°	180.0°
CAK	CAW	OAH	HOAH	180.0°	59.3°
CAW	CAK	HAK	HAKA	118.3°	120.0°
CAK	CAW	CAV	HAV	126.5°	119.7°
CAW	OAN	CAT	CAR	18.3°	40.0°
OAN	CAW	CAV	CAR	18.7°	2.0°
OAN	CAW	OAH	HOAH	53.2°	61.7°
OAN	CAW	CAK	HAK	118.3°	178.3°
OAN	CAW	CAK	HAKA	122.7°	58.3°
CAW	OAN	CAT	HAT	153.2°	78.6°
OAN	CAW	CAV	HAV	104.5°	120.7°
OAN	CAT	CAR	HAT	136.5°	118.5°
OAN	CAT	CAR	CAV	5.4°	37.0°
CAT	OAN	CAW	CAV	23.4°	26.5°
OAN	CAT	CAJ	HAJ	75.2°	53.5°
OAN	CAT	CAJ	HAJA	46.9°	173.5°
OAN	CAT	CAR	HAR	122.8°	81.2°
CAT	CAR	CAV	HAR	117.4°	118.2°
CAT	CAR	CAV	CAW	7.5°	20.9°
CAT	CAR	OAG	HOAG	180.0°	61.5°
CAR	CAT	CAJ	HAJ	172.8°	60.6°
CAR	CAT	CAJ	HAJA	65.1°	59.4°
CAT	CAR	CAV	HAV	115.7°	97.9°
CAR	CAV	CAW	HAV	123.2°	118.7°
CAV	CAR	OAG	HOAG	67.9°	174.2°
CAV	CAR	CAT	HAT	142.0°	81.6°
CAV	CAW	OAH	HOAH	64.6°	179.5°
CAV	CAW	CAK	HAK	118.8°	60.4°
CAV	CAW	CAK	HAKA	0.1°	59.7°
CAW	CAV	CAR	HAR	109.9°	97.3°
H1	C1	C2	H2	66.1°	57.7°
H2	C2	O2	HO2	63.0°	60.2°
H2	C2	C3	H3	170.5°	177.1°
H3	C3	O3	HO3	61.0°	60.2°
H3	C3	C4	H4	174.3°	177.2°
H4	C4	O4	HO4	60.1°	60.1°
H4	C4	C5	H5	164.7°	177.8°
H5	C5	C6	H6A	54.1°	65.0°
H5	C5	C6	H6	66.0°	175.0°
H6A	C6	O6	HO6	60.1°	60.0°
H6	C6	O6	HO6	60.1°	60.0°
HOAB	OAB	CAJ	HAJ	61.0°	60.1°
HOAB	OAB	CAJ	HAJA	61.1°	60.0°
HOAC	OAC	CAK	HAK	59.5°	60.0°
HOAC	OAC	CAK	HAKA	59.5°	60.0°
HOAG	OAG	CAR	HAR	55.0°	62.1°
HAJ	CAJ	CAT	HAT	51.1°	176.4°
HAJA	CAJ	CAT	HAT	173.2°	63.6°
HAR	CAR	CAT	HAT	100.7°	160.2°
HAR	CAR	CAV	HAV	126.9°	143.9°

Release date:	2020-07-29
Last modified:	2020-07-29
Processing site:	RCSB