PPS

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S2	OS1	sing	1.63Å	0.00Å
S2	OS2	doub	1.45Å	0.00Å
S2	OS3	doub	1.45Å	0.00Å
S2	O6P	sing	1.63Å	47.93Å
OS1	HO1	sing	0.99Å	0.95Å
O6P	P2	sing	1.62Å	1.50Å
P2	O4P	doub	1.50Å	1.49Å
P2	O5P	sing	1.62Å	1.63Å
P2	O5'	sing	1.62Å	1.63Å
O5P	HO5P	sing	0.98Å	0.95Å
O5'	C5'	sing	1.42Å	1.40Å
C5'	C4'	sing	1.52Å	1.52Å
C5'	H5'1	sing	1.09Å	1.12Å
C5'	H5'2	sing	1.09Å	1.12Å
C4'	O4'	sing	1.44Å	1.41Å
C4'	C3'	sing	1.52Å	1.50Å
C4'	H4'	sing	1.10Å	1.12Å
O4'	C1'	sing	1.44Å	1.43Å
C1'	N9	sing	1.46Å	1.46Å
C1'	C2'	sing	1.53Å	1.52Å
C1'	H1'	sing	1.10Å	1.12Å
N9	C4	sing	1.37Å	1.40Å	Aromatic
N9	C8	sing	1.37Å	1.42Å	Aromatic
C4	N3	sing	1.34Å	1.31Å	Aromatic
C4	C5	doub	1.38Å	1.37Å	Aromatic
N3	C2	doub	1.35Å	1.33Å	Aromatic
C2	N1	sing	1.35Å	1.32Å	Aromatic
C2	H2	sing	1.08Å	1.10Å
N1	C6	doub	1.36Å	1.34Å	Aromatic
C6	N6	sing	1.41Å	1.34Å
C6	C5	sing	1.39Å	1.45Å	Aromatic
N6	HN61	sing	1.00Å	1.02Å
N6	HN62	sing	1.00Å	1.02Å
C5	N7	sing	1.37Å	1.45Å	Aromatic
N7	C8	doub	1.32Å	1.35Å	Aromatic
C8	H8	sing	1.08Å	1.10Å
C2'	O2'	sing	1.43Å	1.42Å
C2'	C3'	sing	1.52Å	1.46Å
C2'	H2'	sing	1.09Å	1.12Å
O2'	HO2'	sing	0.97Å	0.95Å
C3'	O3'	sing	1.41Å	1.42Å
C3'	H3'	sing	1.10Å	1.11Å
O3'	P1	sing	1.61Å	1.59Å
P1	O1P	sing	1.62Å	1.49Å
P1	O2P	sing	1.62Å	1.49Å
P1	O3P	doub	1.50Å	1.46Å
O1P	HO1P	sing	0.98Å	0.95Å
O2P	HO2P	sing	0.98Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
OS1	S2	OS2	90.0°	107.5°
OS1	S2	OS3	90.0°	107.4°
OS1	S2	O6P	90.0°	102.6°
S2	OS1	HO1	90.0°	115.3°
OS2	S2	OS3	90.0°	120.6°
OS2	S2	O6P	90.0°	108.9°
OS3	S2	O6P	90.0°	108.4°
S2	O6P	P2	79.8°	114.7°
O6P	P2	O4P	118.8°	116.2°
O6P	P2	O5P	109.2°	102.8°
O6P	P2	O5'	107.8°	101.7°
O4P	P2	O5P	109.1°	114.1°
O4P	P2	O5'	109.5°	116.4°
O5P	P2	O5'	100.9°	103.7°
P2	O5P	HO5P	109.2°	119.0°
P2	O5'	C5'	121.5°	118.6°
O5'	C5'	C4'	112.8°	108.7°
O5'	C5'	H5'1	111.0°	109.1°
O5'	C5'	H5'2	111.0°	109.2°
C4'	C5'	H5'1	111.0°	110.1°
C4'	C5'	H5'2	111.0°	110.1°
C5'	C4'	O4'	114.5°	109.8°
C5'	C4'	C3'	111.3°	113.5°
C5'	C4'	H4'	103.3°	108.7°
H5'1	C5'	H5'2	99.4°	109.6°
O4'	C4'	C3'	104.8°	105.2°
O4'	C4'	H4'	110.0°	108.3°
C4'	O4'	C1'	107.8°	108.3°
C3'	C4'	H4'	113.2°	111.2°
C4'	C3'	C2'	100.9°	102.2°
C4'	C3'	O3'	102.7°	112.2°
C4'	C3'	H3'	120.1°	110.2°
O4'	C1'	N9	110.4°	109.4°
O4'	C1'	C2'	104.7°	107.6°
O4'	C1'	H1'	113.0°	108.2°
N9	C1'	C2'	112.1°	113.7°
N9	C1'	H1'	105.6°	105.2°
C1'	N9	C4	123.5°	126.9°
C1'	N9	C8	130.4°	126.1°
C2'	C1'	H1'	111.2°	112.6°
C1'	C2'	O2'	120.6°	109.3°
C1'	C2'	C3'	97.9°	102.9°
C1'	C2'	H2'	111.5°	114.0°
C4	N9	C8	106.0°	107.0°
N9	C4	N3	126.4°	127.5°
N9	C4	C5	108.1°	105.2°
N9	C8	N7	111.0°	112.2°
N9	C8	H8	126.8°	122.2°
N3	C4	C5	125.5°	127.2°
C4	N3	C2	111.7°	110.5°
C4	C5	C6	116.5°	116.9°
C4	C5	N7	109.2°	110.8°
N3	C2	N1	131.3°	128.9°
N3	C2	H2	115.0°	115.6°
N1	C2	H2	113.7°	115.5°
C2	N1	C6	116.1°	117.5°
N1	C6	N6	116.3°	120.2°
N1	C6	C5	118.5°	119.1°
N6	C6	C5	125.1°	120.7°
C6	N6	HN61	109.7°	119.5°
C6	N6	HN62	116.3°	119.4°
C6	C5	N7	134.2°	132.4°
HN61	N6	HN62	109.7°	120.8°
C5	N7	C8	105.2°	104.8°
N7	C8	H8	122.3°	125.6°
O2'	C2'	C3'	112.9°	111.2°
O2'	C2'	H2'	96.1°	106.9°
C2'	O2'	HO2'	120.6°	107.3°
C3'	C2'	H2'	119.4°	112.6°
C2'	C3'	O3'	113.3°	113.5°
C2'	C3'	H3'	110.6°	109.5°
O3'	C3'	H3'	109.1°	109.0°
C3'	O3'	P1	119.0°	118.1°
O3'	P1	O1P	103.5°	103.8°
O3'	P1	O2P	106.0°	102.6°
O3'	P1	O3P	100.4°	115.2°
O1P	P1	O2P	115.8°	103.3°
O1P	P1	O3P	114.1°	115.3°
P1	O1P	HO1P	103.5°	118.9°
O2P	P1	O3P	114.8°	115.0°
P1	O2P	HO2P	105.9°	118.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
OS1	S2	OS2	OS3	90.0°	123.4°
OS1	S2	OS2	O6P	90.0°	110.4°
OS1	S2	OS3	O6P	90.0°	110.2°
OS1	S2	O6P	P2	90.0°	173.7°
OS2	S2	OS3	O6P	90.0°	126.4°
OS2	S2	OS1	HO1	90.0°	161.5°
OS2	S2	O6P	P2	90.0°	60.0°
OS3	S2	OS1	HO1	90.0°	67.3°
OS3	S2	O6P	P2	90.0°	72.9°
O6P	S2	OS1	HO1	90.0°	46.9°
S2	O6P	P2	O4P	145.1°	60.0°
S2	O6P	P2	O5P	19.2°	174.7°
S2	O6P	P2	O5'	89.6°	67.4°
O6P	P2	O4P	O5P	126.0°	119.3°
O6P	P2	O4P	O5'	124.4°	119.8°
O6P	P2	O5P	O5'	113.4°	105.7°
O6P	P2	O5P	HO5P	180.0°	79.5°
O6P	P2	O5'	C5'	54.9°	172.7°
O4P	P2	O5P	O5'	115.3°	127.7°
O4P	P2	O5P	HO5P	48.7°	47.1°
O4P	P2	O5'	C5'	75.8°	60.0°
O5P	P2	O5'	C5'	169.3°	66.2°
O5'	P2	O5P	HO5P	66.6°	174.8°
P2	O5'	C5'	C4'	155.4°	180.0°
P2	O5'	C5'	H5'1	79.3°	59.9°
P2	O5'	C5'	H5'2	30.2°	59.9°
O5'	C5'	C4'	H5'1	125.3°	119.5°
O5'	C5'	C4'	H5'2	125.2°	119.6°
O5'	C5'	H5'1	H5'2	116.9°	119.5°
O5'	C5'	C4'	O4'	53.4°	62.1°
O5'	C5'	C4'	C3'	65.3°	179.5°
O5'	C5'	C4'	H4'	172.9°	56.2°
C4'	C5'	H5'1	H5'2	116.8°	121.3°
C5'	C4'	O4'	C3'	122.3°	122.5°
C5'	C4'	O4'	H4'	115.7°	118.5°
C5'	C4'	C3'	H4'	115.8°	122.9°
C5'	C4'	O4'	C1'	110.2°	148.9°
C5'	C4'	C3'	C2'	85.8°	157.1°
C5'	C4'	C3'	O3'	157.1°	80.9°
C5'	C4'	C3'	H3'	36.0°	40.7°
H5'1	C5'	C4'	O4'	71.9°	57.4°
H5'1	C5'	C4'	C3'	169.5°	60.1°
H5'1	C5'	C4'	H4'	47.7°	175.7°
H5'2	C5'	C4'	O4'	178.6°	178.3°
H5'2	C5'	C4'	C3'	60.0°	60.9°
H5'2	C5'	C4'	H4'	61.8°	63.4°
O4'	C4'	C3'	H4'	119.8°	117.0°
C4'	O4'	C1'	N9	138.9°	129.0°
C4'	O4'	C1'	C2'	18.1°	5.0°
C4'	O4'	C1'	H1'	103.1°	116.9°
O4'	C4'	C3'	C2'	38.5°	37.0°
O4'	C4'	C3'	O3'	78.6°	159.0°
O4'	C4'	C3'	H3'	160.3°	79.3°
C3'	C4'	O4'	C1'	12.1°	26.4°
C4'	C3'	C2'	C1'	47.0°	32.8°
C4'	C3'	C2'	O2'	175.1°	84.1°
C4'	C3'	C2'	O3'	109.0°	121.0°
C4'	C3'	C2'	H3'	128.2°	116.9°
C4'	C3'	C2'	H2'	73.2°	156.0°
C4'	C3'	O3'	H3'	128.4°	122.4°
C4'	C3'	O3'	P1	126.3°	175.2°
H4'	C4'	O4'	C1'	134.1°	92.6°
H4'	C4'	C3'	C2'	158.4°	79.9°
H4'	C4'	C3'	O3'	41.3°	42.0°
H4'	C4'	C3'	H3'	79.9°	163.7°
O4'	C1'	N9	C2'	116.3°	120.3°
O4'	C1'	N9	H1'	122.4°	116.0°
O4'	C1'	C2'	H1'	122.3°	119.2°
O4'	C1'	N9	C4	108.9°	146.1°
O4'	C1'	N9	C8	74.4°	33.9°
O4'	C1'	C2'	O2'	163.7°	100.1°
O4'	C1'	C2'	C3'	41.1°	18.1°
O4'	C1'	C2'	H2'	84.9°	140.4°
N9	C1'	C2'	H1'	118.0°	119.5°
C1'	N9	C4	C8	177.4°	180.0°
C1'	N9	C4	N3	7.0°	0.0°
C1'	N9	C4	C5	174.6°	180.0°
C1'	N9	C8	N7	170.6°	180.0°
C1'	N9	C8	H8	9.4°	0.0°
N9	C1'	C2'	O2'	76.6°	138.5°
N9	C1'	C2'	C3'	160.8°	103.2°
N9	C1'	C2'	H2'	34.8°	19.0°
C2'	C1'	N9	C4	134.9°	93.6°
C2'	C1'	N9	C8	41.9°	86.4°
C1'	C2'	O2'	C3'	115.1°	112.9°
C1'	C2'	O2'	H2'	119.4°	123.8°
C1'	C2'	C3'	H2'	120.2°	123.2°
C1'	C2'	O2'	HO2'	180.0°	128.0°
C1'	C2'	C3'	O3'	62.0°	153.8°
C1'	C2'	C3'	H3'	175.2°	84.1°
H1'	C1'	N9	C4	13.5°	30.0°
H1'	C1'	N9	C8	163.2°	150.0°
H1'	C1'	C2'	O2'	41.4°	19.1°
H1'	C1'	C2'	C3'	81.2°	137.3°
H1'	C1'	C2'	H2'	152.8°	100.5°
N9	C4	N3	C5	178.2°	180.0°
N9	C4	N3	C2	176.0°	180.0°
N9	C4	C5	C6	179.5°	180.0°
N9	C4	C5	N7	1.6°	0.0°
C4	N9	C8	N7	6.6°	0.0°
C4	N9	C8	H8	173.4°	180.0°
C8	N9	C4	N3	175.6°	180.0°
C8	N9	C4	C5	2.8°	0.0°
N9	C8	N7	C5	7.3°	0.0°
N9	C8	N7	H8	180.0°	180.0°
C4	N3	C2	N1	6.0°	0.0°
C4	N3	C2	H2	174.0°	179.9°
N3	C4	C5	C6	1.0°	0.0°
N3	C4	C5	N7	180.0°	180.0°
C5	C4	N3	C2	5.8°	0.0°
C4	C5	C6	N1	4.8°	0.0°
C4	C5	C6	N6	170.8°	180.0°
C4	C5	C6	N7	178.6°	180.0°
C4	C5	N7	C8	5.5°	0.0°
N3	C2	N1	H2	180.0°	180.0°
N3	C2	N1	C6	0.6°	0.0°
C2	N1	C6	N6	171.0°	180.0°
C2	N1	C6	C5	4.9°	0.0°
H2	C2	N1	C6	179.4°	179.9°
N1	C6	N6	C5	175.7°	180.0°
N1	C6	N6	HN61	54.7°	177.9°
N1	C6	N6	HN62	180.0°	4.2°
N1	C6	C5	N7	173.9°	179.9°
C6	N6	HN61	HN62	129.0°	173.7°
N6	C6	C5	N7	10.6°	0.1°
C5	C6	N6	HN61	120.9°	2.1°
C5	C6	N6	HN62	4.3°	175.8°
C6	C5	N7	C8	175.8°	180.0°
C5	N7	C8	H8	172.7°	180.0°
O2'	C2'	C3'	H2'	111.7°	120.0°
O2'	C2'	C3'	O3'	66.0°	36.9°
O2'	C2'	C3'	H3'	56.8°	159.0°
C3'	C2'	O2'	HO2'	64.9°	119.2°
C2'	C3'	O3'	H3'	123.7°	122.4°
C2'	C3'	O3'	P1	125.8°	60.0°
H2'	C2'	O2'	HO2'	60.6°	4.2°
H2'	C2'	C3'	O3'	177.8°	83.1°
H2'	C2'	C3'	H3'	55.0°	39.0°
C3'	O3'	P1	O1P	20.5°	173.0°
C3'	O3'	P1	O2P	142.7°	65.7°
C3'	O3'	P1	O3P	97.6°	60.0°
H3'	C3'	O3'	P1	2.2°	62.4°
O3'	P1	O1P	O2P	115.4°	106.8°
O3'	P1	O1P	O3P	108.0°	126.9°
O3'	P1	O2P	O3P	109.7°	125.8°
O3'	P1	O1P	HO1P	180.0°	175.8°
O3'	P1	O2P	HO2P	180.0°	173.8°
O1P	P1	O2P	O3P	136.2°	126.5°
O1P	P1	O2P	HO2P	66.0°	78.5°
O2P	P1	O1P	HO1P	64.6°	77.5°
O3P	P1	O1P	HO1P	71.9°	48.8°
O3P	P1	O2P	HO2P	70.2°	48.0°

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