PET

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.39Å	1.42Å	Aromatic
C1	C6	sing	1.39Å	1.40Å	Aromatic
C1	O1	sing	1.36Å	1.38Å
C2	C3	sing	1.38Å	1.42Å	Aromatic
C2	H2	sing	1.08Å	1.10Å
C3	C4	doub	1.40Å	1.41Å	Aromatic
C3	H3	sing	1.08Å	1.10Å
C4	C5	sing	1.40Å	1.40Å	Aromatic
C4	C7	sing	1.48Å	1.40Å
C5	C6	doub	1.38Å	1.42Å	Aromatic
C5	H5	sing	1.08Å	1.10Å
C6	H6	sing	1.08Å	1.10Å
C7	N1	doub	1.30Å	1.32Å
C7	N2	sing	1.38Å	1.33Å
CA	CB	sing	1.53Å	1.51Å
CA	O1	sing	1.43Å	1.42Å
CA	HA1	sing	1.09Å	1.11Å
CA	HA2	sing	1.09Å	1.12Å
CB	O2	sing	1.43Å	1.42Å
CB	HB1	sing	1.09Å	1.11Å
CB	HB2	sing	1.09Å	1.12Å
C1'	C2'	doub	1.39Å	1.40Å	Aromatic
C1'	C6'	sing	1.39Å	1.41Å	Aromatic
C1'	O1'	sing	1.36Å	1.37Å
C2'	C3'	sing	1.38Å	1.42Å	Aromatic
C2'	H2'	sing	1.08Å	1.10Å
C3'	C4'	doub	1.40Å	1.40Å	Aromatic
C3'	H3'	sing	1.08Å	1.10Å
C4'	C5'	sing	1.40Å	1.41Å	Aromatic
C4'	C7'	sing	1.48Å	1.39Å
C5'	C6'	doub	1.38Å	1.41Å	Aromatic
C5'	H5'	sing	1.08Å	1.10Å
C6'	H6'	sing	1.08Å	1.10Å
C7'	N1'	doub	1.30Å	1.33Å
C7'	N2'	sing	1.38Å	1.34Å
CA'	CB'	sing	1.53Å	1.53Å
CA'	O1'	sing	1.43Å	1.41Å
CA'	HA'1	sing	1.09Å	1.12Å
CA'	HA'2	sing	1.09Å	1.11Å
CB'	O2	sing	1.43Å	1.42Å
CB'	HB'1	sing	1.09Å	1.12Å
CB'	HB'2	sing	1.09Å	1.11Å
N1	HN1	sing	0.97Å	1.02Å
N2	HN21	sing	0.97Å	1.02Å
N2	HN22	sing	0.97Å	1.02Å
N1'	HN1'	sing	0.97Å	1.02Å
N2'	HN'1	sing	0.97Å	1.02Å
N2'	HN'2	sing	0.97Å	1.02Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	118.0°	120.2°
C2	C1	O1	125.2°	119.9°
C1	C2	C3	120.5°	120.1°
C1	C2	H2	119.7°	120.0°
C6	C1	O1	116.9°	119.9°
C1	C6	C5	121.3°	120.1°
C1	C6	H6	118.7°	120.0°
C1	O1	CA	114.0°	106.8°
C3	C2	H2	119.8°	120.0°
C2	C3	C4	121.0°	119.9°
C2	C3	H3	119.8°	120.1°
C4	C3	H3	119.1°	120.0°
C3	C4	C5	118.1°	119.8°
C3	C4	C7	121.7°	120.1°
C5	C4	C7	120.1°	120.1°
C4	C5	C6	121.1°	119.9°
C4	C5	H5	118.8°	120.0°
C4	C7	N1	119.5°	120.1°
C4	C7	N2	120.7°	119.9°
C6	C5	H5	120.0°	120.1°
C5	C6	H6	120.0°	119.9°
N1	C7	N2	119.5°	120.0°
C7	N1	HN1	106.5°	120.0°
C7	N2	HN21	120.7°	120.0°
C7	N2	HN22	108.2°	120.0°
CB	CA	O1	111.1°	109.5°
CB	CA	HA1	111.6°	109.4°
CB	CA	HA2	111.6°	109.5°
CA	CB	O2	105.4°	109.5°
CA	CB	HB1	113.7°	109.4°
CA	CB	HB2	113.7°	109.5°
O1	CA	HA1	111.6°	109.5°
O1	CA	HA2	111.6°	109.5°
HA1	CA	HA2	98.8°	109.5°
O2	CB	HB1	113.8°	109.5°
O2	CB	HB2	113.7°	109.6°
CB	O2	CB'	118.1°	106.8°
HB1	CB	HB2	96.7°	109.4°
C2'	C1'	C6'	118.9°	120.1°
C2'	C1'	O1'	126.4°	119.9°
C1'	C2'	C3'	120.4°	120.1°
C1'	C2'	H2'	119.4°	119.9°
C6'	C1'	O1'	114.7°	120.0°
C1'	C6'	C5'	121.0°	120.1°
C1'	C6'	H6'	119.3°	119.9°
C1'	O1'	CA'	117.9°	106.8°
C3'	C2'	H2'	120.3°	120.0°
C2'	C3'	C4'	120.5°	119.9°
C2'	C3'	H3'	120.4°	120.0°
C4'	C3'	H3'	119.1°	120.1°
C3'	C4'	C5'	119.4°	119.8°
C3'	C4'	C7'	121.4°	120.1°
C5'	C4'	C7'	119.3°	120.1°
C4'	C5'	C6'	119.9°	119.9°
C4'	C5'	H5'	120.1°	120.0°
C4'	C7'	N1'	121.7°	120.0°
C4'	C7'	N2'	120.4°	120.0°
C6'	C5'	H5'	120.1°	120.1°
C5'	C6'	H6'	119.7°	120.0°
N1'	C7'	N2'	117.9°	120.0°
C7'	N1'	HN1'	58.9°	120.0°
C7'	N2'	HN'1	120.4°	120.0°
C7'	N2'	HN'2	108.3°	120.0°
CB'	CA'	O1'	105.5°	109.5°
CB'	CA'	HA'1	113.6°	109.5°
CB'	CA'	HA'2	113.7°	109.5°
CA'	CB'	O2	109.6°	109.5°
CA'	CB'	HB'1	112.2°	109.5°
CA'	CB'	HB'2	112.2°	109.5°
O1'	CA'	HA'1	113.7°	109.5°
O1'	CA'	HA'2	113.7°	109.4°
HA'1	CA'	HA'2	96.8°	109.5°
O2	CB'	HB'1	112.2°	109.5°
O2	CB'	HB'2	112.2°	109.5°
HB'1	CB'	HB'2	98.2°	109.4°
HN21	N2	HN22	108.1°	120.0°
HN'1	N2'	HN'2	108.4°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	O1	179.3°	180.0°
C1	C2	C3	H2	179.9°	180.0°
C1	C2	C3	C4	0.6°	0.0°
C1	C2	C3	H3	179.4°	180.0°
C2	C1	C6	C5	0.2°	0.2°
C2	C1	C6	H6	179.8°	180.0°
C2	C1	O1	CA	11.8°	180.0°
C6	C1	C2	C3	0.0°	0.0°
C6	C1	C2	H2	179.9°	180.0°
C1	C6	C5	C4	0.2°	0.4°
C1	C6	C5	H6	180.0°	179.8°
C1	C6	C5	H5	179.9°	180.0°
C6	C1	O1	CA	169.0°	0.0°
O1	C1	C2	C3	179.2°	180.0°
O1	C1	C2	H2	0.7°	0.0°
O1	C1	C6	C5	179.1°	179.8°
O1	C1	C6	H6	0.9°	0.0°
C1	O1	CA	CB	167.2°	180.0°
C1	O1	CA	HA1	41.9°	60.0°
C1	O1	CA	HA2	67.5°	60.0°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	C5	0.9°	0.2°
C2	C3	C4	C7	174.4°	180.0°
H2	C2	C3	C4	179.3°	180.0°
H2	C2	C3	H3	0.6°	0.0°
C3	C4	C5	C7	175.5°	179.8°
C3	C4	C5	C6	0.7°	0.4°
C3	C4	C5	H5	179.3°	180.0°
C3	C4	C7	N1	174.4°	0.0°
C3	C4	C7	N2	12.0°	180.0°
H3	C3	C4	C5	179.1°	179.8°
H3	C3	C4	C7	5.5°	0.0°
C4	C5	C6	H5	180.0°	179.6°
C4	C5	C6	H6	179.8°	179.8°
C5	C4	C7	N1	10.3°	179.7°
C5	C4	C7	N2	163.3°	0.3°
C7	C4	C5	C6	174.7°	179.8°
C7	C4	C5	H5	5.2°	0.2°
C4	C7	N1	N2	173.7°	180.0°
C4	C7	N1	HN1	98.1°	0.0°
C4	C7	N2	HN21	180.0°	180.0°
C4	C7	N2	HN22	54.8°	0.3°
H5	C5	C6	H6	0.2°	0.2°
N1	C7	N2	HN21	6.4°	0.0°
N1	C7	N2	HN22	118.8°	179.7°
N2	C7	N1	HN1	88.2°	180.0°
C7	N2	HN21	HN22	125.2°	179.7°
CB	CA	O1	HA1	125.3°	120.0°
CB	CA	O1	HA2	125.2°	120.0°
CB	CA	HA1	HA2	117.5°	120.0°
CA	CB	O2	HB1	125.3°	120.0°
CA	CB	O2	HB2	125.2°	120.1°
CA	CB	HB1	HB2	119.6°	119.9°
CA	CB	O2	CB'	170.7°	180.0°
O1	CA	HA1	HA2	117.5°	120.0°
O1	CA	CB	O2	175.1°	60.0°
O1	CA	CB	HB1	49.8°	180.0°
O1	CA	CB	HB2	59.7°	60.1°
HA1	CA	CB	O2	49.8°	60.0°
HA1	CA	CB	HB1	75.5°	60.0°
HA1	CA	CB	HB2	175.1°	179.9°
HA2	CA	CB	O2	59.7°	180.0°
HA2	CA	CB	HB1	175.0°	60.0°
HA2	CA	CB	HB2	65.6°	59.9°
O2	CB	HB1	HB2	119.7°	120.1°
CB	O2	CB'	CA'	163.7°	180.0°
CB	O2	CB'	HB'1	71.0°	60.0°
CB	O2	CB'	HB'2	38.4°	59.9°
HB1	CB	O2	CB'	64.0°	60.0°
HB2	CB	O2	CB'	45.5°	59.9°
C2'	C1'	C6'	O1'	179.8°	179.7°
C1'	C2'	C3'	H2'	180.0°	180.0°
C1'	C2'	C3'	C4'	0.9°	0.0°
C1'	C2'	C3'	H3'	179.1°	179.9°
C2'	C1'	C6'	C5'	0.3°	0.5°
C2'	C1'	C6'	H6'	179.7°	180.0°
C2'	C1'	O1'	CA'	4.4°	180.0°
C6'	C1'	C2'	C3'	0.7°	0.3°
C6'	C1'	C2'	H2'	179.2°	179.7°
C1'	C6'	C5'	C4'	0.0°	0.4°
C1'	C6'	C5'	H6'	180.0°	179.5°
C1'	C6'	C5'	H5'	180.0°	179.7°
C6'	C1'	O1'	CA'	175.9°	0.2°
O1'	C1'	C2'	C3'	179.0°	180.0°
O1'	C1'	C2'	H2'	1.0°	0.0°
O1'	C1'	C6'	C5'	179.5°	179.8°
O1'	C1'	C6'	H6'	0.5°	0.2°
C1'	O1'	CA'	CB'	172.6°	180.0°
C1'	O1'	CA'	HA'1	62.2°	60.0°
C1'	O1'	CA'	HA'2	47.3°	60.0°
C2'	C3'	C4'	H3'	179.9°	179.9°
C2'	C3'	C4'	C5'	0.7°	0.0°
C2'	C3'	C4'	C7'	177.6°	180.0°
H2'	C2'	C3'	C4'	179.0°	180.0°
H2'	C2'	C3'	H3'	0.9°	0.1°
C3'	C4'	C5'	C7'	178.3°	180.0°
C3'	C4'	C5'	C6'	0.2°	0.2°
C3'	C4'	C5'	H5'	179.8°	179.9°
C3'	C4'	C7'	N1'	156.1°	0.0°
C3'	C4'	C7'	N2'	24.7°	180.0°
H3'	C3'	C4'	C5'	179.4°	180.0°
H3'	C3'	C4'	C7'	2.3°	0.1°
C4'	C5'	C6'	H5'	179.9°	179.9°
C4'	C5'	C6'	H6'	180.0°	180.0°
C5'	C4'	C7'	N1'	25.6°	180.0°
C5'	C4'	C7'	N2'	153.6°	0.1°
C7'	C4'	C5'	C6'	178.1°	179.8°
C7'	C4'	C5'	H5'	1.9°	0.1°
C4'	C7'	N1'	N2'	179.2°	179.9°
C4'	C7'	N1'	HN1'	11.6°	179.9°
C4'	C7'	N2'	HN'1	180.0°	180.0°
C4'	C7'	N2'	HN'2	54.7°	0.0°
H5'	C5'	C6'	H6'	0.0°	0.1°
N1'	C7'	N2'	HN'1	0.7°	0.1°
N1'	C7'	N2'	HN'2	126.1°	180.0°
N2'	C7'	N1'	HN1'	167.6°	0.0°
C7'	N2'	HN'1	HN'2	125.3°	180.0°
CB'	CA'	O1'	HA'1	125.2°	120.0°
CB'	CA'	O1'	HA'2	125.3°	119.9°
CB'	CA'	HA'1	HA'2	119.6°	120.0°
CA'	CB'	O2	HB'1	125.3°	120.0°
CA'	CB'	O2	HB'2	125.3°	120.0°
CA'	CB'	HB'1	HB'2	118.1°	120.0°
O1'	CA'	HA'1	HA'2	119.6°	120.0°
O1'	CA'	CB'	O2	173.2°	60.0°
O1'	CA'	CB'	HB'1	48.0°	60.1°
O1'	CA'	CB'	HB'2	61.5°	180.0°
HA'1	CA'	CB'	O2	48.0°	180.0°
HA'1	CA'	CB'	HB'1	77.3°	60.0°
HA'1	CA'	CB'	HB'2	173.3°	60.0°
HA'2	CA'	CB'	O2	61.5°	60.0°
HA'2	CA'	CB'	HB'1	173.2°	180.0°
HA'2	CA'	CB'	HB'2	63.8°	60.1°
O2	CB'	HB'1	HB'2	118.1°	120.0°

Definition date:	1999-07-08
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	166D