HEF

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C2	sing	1.35Å	1.39Å
N1	C6	sing	1.37Å	1.37Å
N1	CM	sing	1.46Å	1.47Å
C2	O2	doub	1.22Å	1.23Å
C2	N3	sing	1.35Å	1.39Å
N3	C4	sing	1.35Å	1.39Å
N3	HN3	sing	0.97Å	1.02Å
C4	O4	doub	1.22Å	1.23Å
C4	C5	sing	1.40Å	1.46Å
C5	C6	doub	1.37Å	1.35Å
C5	CM5	sing	1.51Å	1.53Å
C6	S'	sing	1.76Å	1.82Å
CM5	HM51	sing	1.09Å	1.11Å
CM5	HM52	sing	1.09Å	1.11Å
CM5	HM53	sing	1.09Å	1.11Å
CM	OM	sing	1.43Å	1.43Å
CM	HM1	sing	1.09Å	1.11Å
CM	HM2	sing	1.09Å	1.12Å
OM	CE1	sing	1.43Å	1.43Å
CE1	CE2	sing	1.53Å	1.53Å
CE1	HE11	sing	1.09Å	1.11Å
CE1	HE12	sing	1.09Å	1.11Å
CE2	OE	sing	1.43Å	1.42Å
CE2	HE21	sing	1.09Å	1.12Å
CE2	HE22	sing	1.09Å	1.12Å
OE	HOE	sing	0.97Å	0.95Å
S'	C1'	sing	1.76Å	1.82Å
C1'	C2'	doub	1.39Å	1.39Å	Aromatic
C1'	C6'	sing	1.39Å	1.39Å	Aromatic
C2'	C3'	sing	1.38Å	1.39Å	Aromatic
C2'	H2'	sing	1.08Å	1.10Å
C3'	C4'	doub	1.38Å	1.39Å	Aromatic
C3'	H3'	sing	1.08Å	1.10Å
C4'	C5'	sing	1.38Å	1.39Å	Aromatic
C4'	H4'	sing	1.08Å	1.10Å
C5'	C6'	doub	1.38Å	1.39Å	Aromatic
C5'	H5'	sing	1.08Å	1.10Å
C6'	H6'	sing	1.08Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	N1	C6	121.8°	120.4°
C2	N1	CM	118.0°	119.8°
N1	C2	O2	122.5°	119.5°
N1	C2	N3	115.7°	121.0°
C6	N1	CM	120.2°	119.8°
N1	C6	C5	121.5°	119.4°
N1	C6	S'	118.1°	120.3°
N1	CM	OM	111.4°	109.5°
N1	CM	HM1	111.5°	109.4°
N1	CM	HM2	111.5°	109.5°
O2	C2	N3	121.8°	119.5°
C2	N3	C4	126.0°	120.6°
C2	N3	HN3	116.9°	119.7°
C4	N3	HN3	117.1°	119.7°
N3	C4	O4	120.1°	120.2°
N3	C4	C5	114.5°	119.6°
O4	C4	C5	125.4°	120.2°
C4	C5	C6	120.5°	119.1°
C4	C5	CM5	119.5°	120.5°
C6	C5	CM5	120.0°	120.5°
C5	C6	S'	120.4°	120.3°
C5	CM5	HM51	119.5°	109.5°
C5	CM5	HM52	108.6°	109.5°
C5	CM5	HM53	108.6°	109.5°
C6	S'	C1'	106.0°	100.0°
HM51	CM5	HM52	108.7°	109.4°
HM51	CM5	HM53	108.6°	109.5°
HM52	CM5	HM53	101.4°	109.5°
OM	CM	HM1	111.5°	109.5°
OM	CM	HM2	111.5°	109.5°
CM	OM	CE1	111.5°	106.8°
HM1	CM	HM2	98.9°	109.4°
OM	CE1	CE2	111.7°	109.5°
OM	CE1	HE11	111.4°	109.5°
OM	CE1	HE12	111.3°	109.4°
CE2	CE1	HE11	111.4°	109.5°
CE2	CE1	HE12	111.4°	109.5°
CE1	CE2	OE	111.7°	109.4°
CE1	CE2	HE21	111.4°	109.5°
CE1	CE2	HE22	111.3°	109.5°
HE11	CE1	HE12	99.0°	109.5°
OE	CE2	HE21	111.4°	109.5°
OE	CE2	HE22	111.4°	109.5°
CE2	OE	HOE	111.7°	106.8°
HE21	CE2	HE22	99.0°	109.5°
S'	C1'	C2'	119.8°	120.1°
S'	C1'	C6'	120.4°	120.1°
C2'	C1'	C6'	119.8°	119.8°
C1'	C2'	C3'	120.2°	119.9°
C1'	C2'	H2'	119.9°	120.0°
C1'	C6'	C5'	120.1°	120.0°
C1'	C6'	H6'	119.8°	120.0°
C3'	C2'	H2'	119.9°	120.0°
C2'	C3'	C4'	120.0°	120.0°
C2'	C3'	H3'	119.9°	120.0°
C4'	C3'	H3'	120.0°	120.0°
C3'	C4'	C5'	119.9°	120.2°
C3'	C4'	H4'	120.1°	119.9°
C5'	C4'	H4'	120.0°	119.9°
C4'	C5'	C6'	120.0°	120.0°
C4'	C5'	H5'	119.9°	120.0°
C6'	C5'	H5'	120.1°	120.0°
C5'	C6'	H6'	120.1°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	N1	C6	CM	178.6°	179.9°
N1	C2	O2	N3	179.8°	179.9°
N1	C2	N3	C4	0.0°	0.2°
N1	C2	N3	HN3	180.0°	180.0°
C2	N1	C6	C5	0.4°	0.0°
C2	N1	C6	S'	179.0°	180.0°
C2	N1	CM	OM	70.8°	104.5°
C2	N1	CM	HM1	163.9°	15.6°
C2	N1	CM	HM2	54.5°	135.5°
C6	N1	C2	O2	179.6°	180.0°
C6	N1	C2	N3	0.3°	0.1°
N1	C6	C5	C4	0.2°	0.3°
N1	C6	C5	S'	179.3°	180.0°
N1	C6	C5	CM5	178.2°	180.0°
C6	N1	CM	OM	107.9°	75.6°
C6	N1	CM	HM1	17.4°	164.4°
C6	N1	CM	HM2	126.8°	44.4°
N1	C6	S'	C1'	104.4°	70.5°
CM	N1	C2	O2	1.8°	0.1°
CM	N1	C2	N3	178.4°	180.0°
CM	N1	C6	C5	178.3°	179.9°
CM	N1	C6	S'	2.4°	0.1°
N1	CM	OM	HM1	125.3°	120.0°
N1	CM	OM	HM2	125.3°	120.0°
N1	CM	HM1	HM2	117.4°	120.0°
N1	CM	OM	CE1	139.7°	90.0°
O2	C2	N3	C4	179.8°	179.7°
O2	C2	N3	HN3	0.1°	0.1°
C2	N3	C4	HN3	180.0°	179.8°
C2	N3	C4	O4	179.8°	180.0°
C2	N3	C4	C5	0.2°	0.5°
N3	C4	O4	C5	179.9°	179.5°
N3	C4	C5	C6	0.1°	0.6°
N3	C4	C5	CM5	178.5°	179.8°
HN3	N3	C4	O4	0.2°	0.2°
HN3	N3	C4	C5	179.8°	179.7°
O4	C4	C5	C6	179.9°	179.9°
O4	C4	C5	CM5	1.5°	0.3°
C4	C5	C6	CM5	178.4°	179.6°
C4	C5	C6	S'	179.2°	179.7°
C4	C5	CM5	HM51	180.0°	0.3°
C4	C5	CM5	HM52	54.7°	119.7°
C4	C5	CM5	HM53	54.7°	120.3°
C6	C5	CM5	HM51	1.6°	180.0°
C6	C5	CM5	HM52	123.7°	60.0°
C6	C5	CM5	HM53	126.9°	60.1°
C5	C6	S'	C1'	75.0°	109.5°
CM5	C5	C6	S'	2.5°	0.0°
C5	CM5	HM51	HM52	125.3°	120.0°
C5	CM5	HM51	HM53	125.2°	120.0°
C5	CM5	HM52	HM53	114.3°	120.0°
C6	S'	C1'	C2'	176.2°	173.2°
C6	S'	C1'	C6'	1.8°	6.4°
HM51	CM5	HM52	HM53	114.3°	120.0°
OM	CM	HM1	HM2	117.4°	120.0°
CM	OM	CE1	CE2	168.2°	180.0°
CM	OM	CE1	HE11	66.6°	60.0°
CM	OM	CE1	HE12	42.9°	60.0°
HM1	CM	OM	CE1	14.4°	30.0°
HM2	CM	OM	CE1	95.1°	150.0°
OM	CE1	CE2	HE11	125.2°	120.0°
OM	CE1	CE2	HE12	125.2°	120.0°
OM	CE1	HE11	HE12	117.2°	120.0°
OM	CE1	CE2	OE	43.3°	60.0°
OM	CE1	CE2	HE21	168.6°	180.0°
OM	CE1	CE2	HE22	81.9°	59.9°
CE2	CE1	HE11	HE12	117.3°	120.0°
CE1	CE2	OE	HE21	125.3°	120.0°
CE1	CE2	OE	HE22	125.2°	119.9°
CE1	CE2	HE21	HE22	117.2°	120.0°
CE1	CE2	OE	HOE	179.9°	180.0°
HE11	CE1	CE2	OE	81.9°	60.0°
HE11	CE1	CE2	HE21	43.4°	60.0°
HE11	CE1	CE2	HE22	152.8°	180.0°
HE12	CE1	CE2	OE	168.5°	180.0°
HE12	CE1	CE2	HE21	66.2°	60.0°
HE12	CE1	CE2	HE22	43.3°	60.0°
OE	CE2	HE21	HE22	117.3°	120.0°
HE21	CE2	OE	HOE	54.8°	60.0°
HE22	CE2	OE	HOE	54.7°	60.1°
S'	C1'	C2'	C6'	177.9°	179.7°
S'	C1'	C2'	C3'	177.8°	180.0°
S'	C1'	C2'	H2'	2.3°	0.0°
S'	C1'	C6'	C5'	177.7°	179.7°
S'	C1'	C6'	H6'	2.2°	0.3°
C1'	C2'	C3'	H2'	179.9°	180.0°
C1'	C2'	C3'	C4'	0.1°	0.0°
C1'	C2'	C3'	H3'	180.0°	180.0°
C2'	C1'	C6'	C5'	0.2°	0.7°
C2'	C1'	C6'	H6'	179.8°	179.9°
C6'	C1'	C2'	C3'	0.1°	0.3°
C6'	C1'	C2'	H2'	179.8°	179.7°
C1'	C6'	C5'	C4'	0.2°	0.7°
C1'	C6'	C5'	H6'	180.0°	179.4°
C1'	C6'	C5'	H5'	179.9°	179.7°
C2'	C3'	C4'	H3'	179.9°	180.0°
C2'	C3'	C4'	C5'	0.1°	0.0°
C2'	C3'	C4'	H4'	179.9°	180.0°
H2'	C2'	C3'	C4'	179.9°	180.0°
H2'	C2'	C3'	H3'	0.1°	0.0°
C3'	C4'	C5'	H4'	180.0°	180.0°
C3'	C4'	C5'	C6'	0.1°	0.3°
C3'	C4'	C5'	H5'	179.9°	180.0°
H3'	C3'	C4'	C5'	180.0°	180.0°
H3'	C3'	C4'	H4'	0.1°	0.0°
C4'	C5'	C6'	H5'	179.9°	179.6°
C4'	C5'	C6'	H6'	179.8°	179.9°
H4'	C4'	C5'	C6'	179.8°	179.7°
H4'	C4'	C5'	H5'	0.1°	0.0°
H5'	C5'	C6'	H6'	0.1°	0.3°

Definition date:	1999-07-08
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1RTI