PE2

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	N3	doub	1.31Å	1.30Å
C2	N2	sing	1.37Å	1.33Å
C2	N1	sing	1.36Å	1.38Å
C4	C5	doub	1.40Å	1.38Å	Aromatic
C4	N9	sing	1.37Å	1.37Å	Aromatic
C4	N3	sing	1.34Å	1.31Å
C5	C6	sing	1.41Å	1.44Å
C5	N7	sing	1.36Å	1.41Å	Aromatic
C4'	O4'	sing	1.43Å	1.42Å
C4'	C2'	sing	1.53Å	1.52Å
C4'	H4'1	sing	1.09Å	1.12Å
C4'	H4'2	sing	1.09Å	1.12Å
O4'	HO4'	sing	0.97Å	0.95Å
C3'	O3'	sing	1.43Å	1.40Å
C3'	C2'	sing	1.53Å	1.50Å
C3'	H3'1	sing	1.09Å	1.12Å
C3'	H3'2	sing	1.09Å	1.12Å
O3'	HO3'	sing	0.97Å	0.95Å
C2'	C12	sing	1.53Å	1.50Å
C2'	H2'	sing	1.09Å	1.11Å
C12	C1'	sing	1.53Å	1.50Å
C12	H121	sing	1.09Å	1.11Å
C12	H122	sing	1.09Å	1.11Å
C1'	N9	sing	1.46Å	1.47Å
C1'	H1'1	sing	1.09Å	1.12Å
C1'	H1'2	sing	1.09Å	1.12Å
N9	C8	sing	1.36Å	1.37Å	Aromatic
N2	HN21	sing	0.97Å	1.02Å
N2	HN22	sing	0.97Å	1.02Å
N1	C6	sing	1.35Å	1.36Å
N1	HN1	sing	0.97Å	1.02Å
C6	O6	doub	1.22Å	1.27Å
N7	C8	doub	1.30Å	1.30Å	Aromatic
C8	H8	sing	1.08Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N3	C2	N2	113.8°	119.1°
N3	C2	N1	126.8°	121.9°
C2	N3	C4	108.3°	121.1°
N2	C2	N1	119.4°	119.0°
C2	N2	HN21	113.8°	120.0°
C2	N2	HN22	110.6°	120.0°
C2	N1	C6	127.5°	120.4°
C2	N1	HN1	116.8°	119.9°
C5	C4	N9	107.9°	106.1°
C5	C4	N3	130.2°	119.7°
C4	C5	C6	121.4°	118.6°
C4	C5	N7	109.3°	107.3°
N9	C4	N3	121.9°	134.2°
C4	N9	C1'	127.0°	126.3°
C4	N9	C8	103.4°	107.5°
C6	C5	N7	129.3°	134.1°
C5	C6	N1	105.8°	118.3°
C5	C6	O6	132.3°	120.8°
C5	N7	C8	102.5°	109.3°
O4'	C4'	C2'	106.1°	109.5°
O4'	C4'	H4'1	113.5°	109.5°
O4'	C4'	H4'2	113.5°	109.5°
C4'	O4'	HO4'	106.0°	106.8°
C2'	C4'	H4'1	113.5°	109.5°
C2'	C4'	H4'2	113.5°	109.5°
C4'	C2'	C3'	106.4°	109.5°
C4'	C2'	C12	109.9°	109.5°
C4'	C2'	H2'	109.8°	109.5°
H4'1	C4'	H4'2	96.9°	109.4°
O3'	C3'	C2'	110.1°	109.5°
O3'	C3'	H3'1	112.0°	109.5°
O3'	C3'	H3'2	112.0°	109.4°
C3'	O3'	HO3'	110.1°	106.8°
C2'	C3'	H3'1	111.9°	109.5°
C2'	C3'	H3'2	112.0°	109.4°
C3'	C2'	C12	104.9°	109.5°
C3'	C2'	H2'	114.5°	109.4°
H3'1	C3'	H3'2	98.4°	109.5°
C12	C2'	H2'	111.2°	109.5°
C2'	C12	C1'	111.1°	109.5°
C2'	C12	H121	111.6°	109.5°
C2'	C12	H122	111.6°	109.5°
C1'	C12	H121	111.6°	109.5°
C1'	C12	H122	111.6°	109.4°
C12	C1'	N9	104.0°	109.5°
C12	C1'	H1'1	114.3°	109.5°
C12	C1'	H1'2	114.3°	109.5°
H121	C12	H122	98.8°	109.5°
N9	C1'	H1'1	114.3°	109.5°
N9	C1'	H1'2	114.3°	109.5°
C1'	N9	C8	129.5°	126.2°
H1'1	C1'	H1'2	96.1°	109.4°
N9	C8	N7	116.9°	109.8°
N9	C8	H8	123.9°	125.1°
HN21	N2	HN22	110.6°	120.0°
C6	N1	HN1	115.7°	119.8°
N1	C6	O6	121.9°	120.9°
N7	C8	H8	119.2°	125.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N3	C2	N2	N1	178.3°	179.8°
C2	N3	C4	C5	0.5°	0.1°
C2	N3	C4	N9	179.9°	180.0°
N3	C2	N2	HN21	180.0°	0.0°
N3	C2	N2	HN22	54.7°	179.7°
N3	C2	N1	C6	1.5°	0.5°
N3	C2	N1	HN1	178.6°	180.0°
N2	C2	N3	C4	179.9°	180.0°
C2	N2	HN21	HN22	125.3°	179.8°
N2	C2	N1	C6	179.5°	179.7°
N2	C2	N1	HN1	0.5°	0.2°
N1	C2	N3	C4	1.7°	0.2°
C2	N1	C6	C5	0.2°	0.5°
N1	C2	N2	HN21	1.8°	179.8°
N1	C2	N2	HN22	127.0°	0.5°
C2	N1	C6	HN1	180.0°	179.5°
C2	N1	C6	O6	179.2°	179.7°
C5	C4	N9	N3	179.7°	180.0°
C4	C5	C6	N7	177.3°	180.0°
C5	C4	N9	C1'	177.6°	180.0°
C5	C4	N9	C8	0.6°	0.0°
C4	C5	C6	N1	1.3°	0.2°
C4	C5	C6	O6	178.0°	180.0°
C4	C5	N7	C8	0.6°	0.0°
N9	C4	C5	C6	178.6°	180.0°
N9	C4	C5	N7	0.8°	0.0°
C4	N9	C1'	C12	112.5°	90.0°
C4	N9	C1'	C8	177.7°	180.0°
C4	N9	C1'	H1'1	12.7°	30.1°
C4	N9	C1'	H1'2	122.2°	150.0°
C4	N9	C8	N7	0.2°	0.0°
C4	N9	C8	H8	179.8°	180.0°
N3	C4	C5	C6	1.1°	0.1°
N3	C4	C5	N7	178.9°	180.0°
N3	C4	N9	C1'	2.7°	0.0°
N3	C4	N9	C8	179.1°	180.0°
C5	C6	N1	O6	179.4°	179.8°
C5	C6	N1	HN1	179.7°	180.0°
C6	C5	N7	C8	178.2°	180.0°
C5	N7	C8	N9	0.2°	0.0°
N7	C5	C6	N1	178.6°	179.7°
N7	C5	C6	O6	0.7°	0.1°
C5	N7	C8	H8	179.8°	180.0°
O4'	C4'	C2'	H4'1	125.3°	120.0°
O4'	C4'	C2'	H4'2	125.3°	120.0°
O4'	C4'	H4'1	H4'2	119.4°	120.0°
O4'	C4'	C2'	C3'	179.6°	60.0°
O4'	C4'	C2'	C12	66.6°	180.0°
O4'	C4'	C2'	H2'	56.0°	60.0°
C2'	C4'	H4'1	H4'2	119.4°	119.9°
C2'	C4'	O4'	HO4'	180.0°	180.0°
C4'	C2'	C3'	O3'	168.1°	60.0°
C4'	C2'	C3'	C12	116.5°	120.1°
C4'	C2'	C3'	H2'	121.4°	120.0°
C4'	C2'	C3'	H3'1	66.6°	180.0°
C4'	C2'	C3'	H3'2	42.8°	59.9°
C4'	C2'	C12	H2'	121.7°	120.0°
C4'	C2'	C12	C1'	68.2°	180.0°
C4'	C2'	C12	H121	166.6°	60.0°
C4'	C2'	C12	H122	57.0°	60.0°
H4'1	C4'	O4'	HO4'	54.7°	60.0°
H4'1	C4'	C2'	C3'	54.3°	180.0°
H4'1	C4'	C2'	C12	58.7°	60.0°
H4'1	C4'	C2'	H2'	178.7°	60.1°
H4'2	C4'	O4'	HO4'	54.7°	60.0°
H4'2	C4'	C2'	C3'	55.1°	60.1°
H4'2	C4'	C2'	C12	168.1°	60.0°
H4'2	C4'	C2'	H2'	69.3°	180.0°
O3'	C3'	C2'	H3'1	125.3°	120.0°
O3'	C3'	C2'	H3'2	125.3°	119.9°
O3'	C3'	H3'1	H3'2	117.9°	120.0°
O3'	C3'	C2'	C12	51.6°	60.0°
O3'	C3'	C2'	H2'	70.5°	180.0°
C2'	C3'	H3'1	H3'2	117.9°	120.0°
C2'	C3'	O3'	HO3'	180.0°	180.0°
C3'	C2'	C12	H2'	124.2°	120.0°
C3'	C2'	C12	C1'	45.8°	60.0°
C3'	C2'	C12	H121	79.4°	180.0°
C3'	C2'	C12	H122	171.1°	60.0°
H3'1	C3'	O3'	HO3'	54.7°	60.0°
H3'1	C3'	C2'	C12	176.9°	60.0°
H3'1	C3'	C2'	H2'	54.8°	60.0°
H3'2	C3'	O3'	HO3'	54.7°	60.1°
H3'2	C3'	C2'	C12	73.7°	180.0°
H3'2	C3'	C2'	H2'	164.2°	60.0°
C2'	C12	C1'	H121	125.3°	120.0°
C2'	C12	C1'	H122	125.2°	120.0°
C2'	C12	H121	H122	117.5°	120.0°
C2'	C12	C1'	N9	135.4°	180.0°
C2'	C12	C1'	H1'1	99.3°	59.9°
C2'	C12	C1'	H1'2	10.1°	60.0°
H2'	C2'	C12	C1'	170.1°	60.0°
H2'	C2'	C12	H121	44.8°	60.0°
H2'	C2'	C12	H122	64.7°	180.0°
C1'	C12	H121	H122	117.5°	119.9°
C12	C1'	N9	H1'1	125.3°	120.1°
C12	C1'	N9	H1'2	125.3°	120.0°
C12	C1'	H1'1	H1'2	120.2°	120.0°
C12	C1'	N9	C8	69.8°	90.0°
H121	C12	C1'	N9	10.1°	60.0°
H121	C12	C1'	H1'1	135.4°	180.0°
H121	C12	C1'	H1'2	115.2°	60.0°
H122	C12	C1'	N9	99.4°	60.0°
H122	C12	C1'	H1'1	25.9°	60.1°
H122	C12	C1'	H1'2	135.3°	180.0°
N9	C1'	H1'1	H1'2	120.2°	119.9°
C1'	N9	C8	N7	177.9°	180.0°
C1'	N9	C8	H8	2.1°	0.0°
H1'1	C1'	N9	C8	165.0°	149.9°
H1'2	C1'	N9	C8	55.6°	30.0°
N9	C8	N7	H8	180.0°	180.0°
HN1	N1	C6	O6	0.8°	0.2°

Definition date:	1999-07-08
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	1KI3