DFR

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C5	C4	sing	1.55Å	1.56Å
C5	C6	sing	1.53Å	1.50Å
C5	O5	sing	1.44Å	1.47Å
C5	H5	sing	1.09Å	1.12Å
C4	C3	sing	1.55Å	1.53Å
C4	O4	sing	1.43Å	1.42Å
C4	H4	sing	1.09Å	1.12Å
C3	C2	sing	1.54Å	1.56Å
C3	C7	sing	1.53Å	1.55Å
C3	H3	sing	1.09Å	1.12Å
C2	C1	sing	1.53Å	1.55Å
C2	O5	sing	1.44Å	1.39Å
C2	O2	sing	1.43Å	1.43Å
C1	O1	sing	1.43Å	1.45Å
C1	H11	sing	1.09Å	1.12Å
C1	H12	sing	1.09Å	1.12Å
C6	O6	sing	1.43Å	1.44Å
C6	H61	sing	1.09Å	1.12Å
C6	H62	sing	1.09Å	1.11Å
C7	H71	sing	1.09Å	1.11Å
C7	H72	sing	1.09Å	1.12Å
C7	H73	sing	1.09Å	1.12Å
O4	HO4	sing	0.97Å	0.95Å
O2	HO2	sing	0.97Å	0.95Å
O1	HO1	sing	0.97Å	0.95Å
O6	HO6	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C4	C5	C6	104.6°	110.6°
C4	C5	O5	101.6°	103.5°
C4	C5	H5	118.4°	110.6°
C5	C4	C3	102.8°	102.1°
C5	C4	O4	110.0°	111.0°
C5	C4	H4	114.5°	110.9°
C6	C5	O5	112.8°	110.8°
C6	C5	H5	108.3°	110.5°
C5	C6	O6	102.9°	109.5°
C5	C6	H61	114.7°	109.5°
C5	C6	H62	114.7°	109.4°
O5	C5	H5	111.0°	110.6°
C5	O5	C2	120.8°	107.0°
C3	C4	O4	112.3°	110.9°
C3	C4	H4	112.2°	110.9°
C4	C3	C2	112.8°	104.3°
C4	C3	C7	119.9°	110.5°
C4	C3	H3	103.3°	110.5°
O4	C4	H4	105.3°	110.8°
C4	O4	HO4	110.0°	106.8°
C2	C3	C7	119.4°	110.5°
C2	C3	H3	104.2°	110.5°
C3	C2	C1	96.8°	110.1°
C3	C2	O5	96.7°	107.2°
C3	C2	O2	107.5°	109.9°
C7	C3	H3	91.4°	110.5°
C3	C7	H71	119.9°	109.5°
C3	C7	H72	108.5°	109.5°
C3	C7	H73	108.5°	109.5°
C1	C2	O5	114.5°	109.9°
C1	C2	O2	119.4°	110.0°
C2	C1	O1	97.9°	109.5°
C2	C1	H11	116.7°	109.5°
C2	C1	H12	116.7°	109.4°
O5	C2	O2	116.5°	109.9°
C2	O2	HO2	107.5°	106.8°
O1	C1	H11	116.7°	109.5°
O1	C1	H12	116.7°	109.5°
C1	O1	HO1	97.8°	106.8°
H11	C1	H12	93.6°	109.4°
O6	C6	H61	114.7°	109.5°
O6	C6	H62	114.7°	109.5°
C6	O6	HO6	102.9°	106.8°
H61	C6	H62	95.7°	109.4°
H71	C7	H72	108.5°	109.4°
H71	C7	H73	108.5°	109.5°
H72	C7	H73	101.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C4	C5	C6	O5	109.6°	114.2°
C4	C5	C6	H5	127.1°	122.9°
C4	C5	O5	H5	126.8°	118.5°
C5	C4	C3	O4	118.1°	118.2°
C5	C4	C3	H4	123.5°	118.2°
C5	C4	O4	H4	123.8°	123.7°
C5	C4	C3	C2	7.4°	20.8°
C5	C4	C3	C7	141.2°	139.6°
C5	C4	C3	H3	119.3°	97.9°
C4	C5	O5	C2	21.7°	40.1°
C4	C5	C6	O6	175.3°	180.0°
C4	C5	C6	H61	49.9°	60.0°
C4	C5	C6	H62	59.4°	60.0°
C5	C4	O4	HO4	180.0°	67.3°
C6	C5	O5	H5	121.7°	122.9°
C6	C5	C4	C3	123.7°	155.7°
C6	C5	C4	O4	116.5°	86.1°
C6	C5	C4	H4	1.7°	37.6°
C6	C5	O5	C2	133.2°	158.7°
C5	C6	O6	H61	125.3°	120.1°
C5	C6	O6	H62	125.3°	119.9°
C5	C6	H61	H62	120.5°	120.0°
C5	C6	O6	HO6	180.0°	180.0°
O5	C5	C4	C3	6.2°	37.0°
O5	C5	C4	O4	125.9°	155.2°
O5	C5	C4	H4	115.8°	81.2°
C5	O5	C2	C3	24.9°	26.6°
C5	O5	C2	C1	75.7°	93.0°
C5	O5	C2	O2	138.3°	145.9°
O5	C5	C6	O6	75.2°	65.8°
O5	C5	C6	H61	159.5°	174.2°
O5	C5	C6	H62	50.2°	54.2°
H5	C5	C4	C3	115.7°	81.5°
H5	C5	C4	O4	4.1°	36.7°
H5	C5	C4	H4	122.4°	160.4°
H5	C5	O5	C2	105.1°	78.4°
H5	C5	C6	O6	48.1°	57.2°
H5	C5	C6	H61	77.2°	62.9°
H5	C5	C6	H62	173.5°	177.1°
C3	C4	O4	H4	122.4°	123.6°
C4	C3	C2	C7	148.9°	118.7°
C4	C3	C2	H3	111.3°	118.7°
C4	C3	C7	H3	106.2°	122.5°
C4	C3	C2	C1	97.7°	117.3°
C4	C3	C2	O5	18.1°	2.1°
C4	C3	C2	O2	138.6°	121.5°
C4	C3	C7	H71	180.0°	63.3°
C4	C3	C7	H72	54.7°	176.8°
C4	C3	C7	H73	54.7°	56.8°
C3	C4	O4	HO4	66.3°	180.0°
O4	C4	C3	C2	110.7°	139.1°
O4	C4	C3	C7	100.6°	102.2°
O4	C4	C3	H3	1.2°	20.3°
H4	C4	C3	C2	130.9°	97.4°
H4	C4	C3	C7	17.8°	21.3°
H4	C4	C3	H3	117.2°	143.9°
H4	C4	O4	HO4	56.2°	56.4°
C2	C3	C7	H3	107.2°	122.6°
C3	C2	C1	O5	100.6°	117.8°
C3	C2	C1	O2	114.4°	121.2°
C3	C2	O5	O2	113.3°	119.3°
C3	C2	C1	O1	168.1°	179.2°
C3	C2	C1	H11	66.5°	60.8°
C3	C2	C1	H12	42.9°	59.2°
C2	C3	C7	H71	33.4°	178.2°
C2	C3	C7	H72	92.0°	61.9°
C2	C3	C7	H73	158.6°	58.1°
C3	C2	O2	HO2	180.0°	179.1°
C7	C3	C2	C1	113.5°	124.0°
C7	C3	C2	O5	130.7°	116.6°
C7	C3	C2	O2	10.2°	2.7°
C3	C7	H71	H72	125.3°	120.0°
C3	C7	H71	H73	125.3°	120.0°
C3	C7	H72	H73	114.1°	120.0°
H3	C3	C2	C1	13.7°	1.4°
H3	C3	C2	O5	129.4°	120.8°
H3	C3	C2	O2	110.0°	119.8°
H3	C3	C7	H71	73.8°	59.3°
H3	C3	C7	H72	160.9°	60.7°
H3	C3	C7	H73	51.5°	179.3°
C1	C2	O5	O2	146.0°	121.1°
C2	C1	O1	H11	125.3°	120.0°
C2	C1	O1	H12	125.2°	120.0°
C2	C1	H11	H12	122.4°	120.0°
C1	C2	O2	HO2	71.4°	59.6°
C2	C1	O1	HO1	180.0°	180.0°
O5	C2	C1	O1	67.6°	61.4°
O5	C2	C1	H11	167.1°	178.6°
O5	C2	C1	H12	57.7°	58.6°
O5	C2	O2	HO2	73.0°	61.4°
O2	C2	C1	O1	77.4°	59.6°
O2	C2	C1	H11	47.9°	60.4°
O2	C2	C1	H12	157.3°	179.6°
O1	C1	H11	H12	122.5°	120.0°
H11	C1	O1	HO1	54.7°	60.0°
H12	C1	O1	HO1	54.8°	60.0°
O6	C6	H61	H62	120.6°	120.0°
H61	C6	O6	HO6	54.7°	59.9°
H62	C6	O6	HO6	54.7°	60.1°
H71	C7	H72	H73	114.1°	120.0°

Definition date:	1999-07-08
Last modified:	2020-07-17
Release status:	REL
Processing site:	RCSB
Derived from:	9XIA