UPT

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O3	C7	doub	1.22Å	1.25Å
C7	N1	sing	1.35Å	1.33Å
C7	C5	sing	1.42Å	1.39Å
N1	C8	sing	1.35Å	1.34Å
C5	C6	doub	1.35Å	1.39Å
C8	O4	doub	1.22Å	1.24Å
C8	N	sing	1.35Å	1.42Å
O6	C1	sing	1.45Å	1.42Å
O6	P	sing	1.63Å	1.57Å
C6	N	sing	1.37Å	1.32Å
N	C	sing	1.47Å	1.47Å
O5	P	sing	1.61Å	1.60Å
C1	C	sing	1.54Å	1.52Å
C1	C2	sing	1.55Å	1.51Å
P	S	doub	1.86Å	1.91Å
P	O	sing	1.63Å	1.60Å
C	O1	sing	1.44Å	1.45Å
C2	O	sing	1.43Å	1.42Å
C2	C3	sing	1.55Å	1.52Å
O1	C3	sing	1.44Å	1.45Å
O2	C4	sing	1.43Å	1.46Å
C3	C4	sing	1.53Å	1.54Å
C1	H2	sing	1.09Å	1.10Å
C2	H3	sing	1.09Å	1.10Å
C3	H4	sing	1.09Å	1.10Å
C4	H5	sing	1.09Å	1.10Å
C4	H6	sing	1.09Å	1.10Å
O2	H7	sing	0.97Å	0.95Å
C	H8	sing	1.09Å	1.10Å
N1	H9	sing	0.97Å	1.00Å
C5	H10	sing	1.08Å	1.08Å
C6	H11	sing	1.08Å	1.08Å
O5	H1	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O3	C7	N1	120.0°	120.3°
O3	C7	C5	119.5°	120.3°
N1	C7	C5	120.4°	119.4°
C7	N1	C8	119.8°	120.3°
C7	N1	H9	120.1°	119.8°
C7	C5	C6	119.4°	119.1°
C7	C5	H10	120.3°	120.4°
N1	C8	O4	118.2°	119.5°
N1	C8	N	121.6°	120.9°
C8	N1	H9	120.1°	119.9°
C5	C6	N	120.6°	119.7°
C6	C5	H10	120.3°	120.5°
C5	C6	H11	119.7°	120.1°
O4	C8	N	120.2°	119.5°
C8	N	C6	118.0°	120.6°
C8	N	C	121.4°	119.7°
C1	O6	P	114.9°	101.8°
O6	C1	C	113.5°	107.8°
O6	C1	C2	105.7°	107.3°
O6	C1	H2	111.9°	112.3°
O6	P	O5	115.1°	110.9°
O6	P	S	111.1°	110.9°
O6	P	O	95.7°	102.1°
C6	N	C	120.2°	119.7°
N	C6	H11	119.7°	120.2°
N	C	C1	115.6°	109.9°
N	C	O1	107.7°	109.8°
N	C	H8	109.1°	110.0°
O5	P	S	109.4°	110.8°
O5	P	O	113.2°	110.9°
P	O5	H1	109.5°	114.0°
C	C1	C2	104.3°	104.0°
C1	C	O1	106.6°	107.3°
C	C1	H2	110.4°	112.3°
C1	C	H8	108.4°	109.9°
C1	C2	O	106.3°	110.3°
C1	C2	C3	105.7°	102.4°
C2	C1	H2	110.6°	112.8°
C1	C2	H3	109.7°	111.2°
S	P	O	111.9°	110.9°
P	O	C2	112.3°	105.1°
C	O1	C3	110.4°	107.0°
O1	C	H8	109.4°	109.8°
O	C2	C3	114.4°	109.8°
O	C2	H3	110.9°	111.1°
C2	C3	O1	106.9°	103.4°
C2	C3	C4	112.6°	110.6°
C3	C2	H3	109.6°	111.7°
C2	C3	H4	108.9°	110.6°
O1	C3	C4	110.0°	110.6°
O1	C3	H4	109.9°	110.8°
O2	C4	C3	114.1°	109.4°
O2	C4	H5	108.3°	109.5°
O2	C4	H6	108.3°	109.5°
C4	O2	H7	109.5°	114.0°
C4	C3	H4	108.6°	110.6°
C3	C4	H5	108.3°	109.5°
C3	C4	H6	108.3°	109.5°
H5	C4	H6	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O3	C7	N1	C5	178.8°	180.0°
O3	C7	N1	C8	178.0°	180.0°
O3	C7	C5	C6	177.4°	179.7°
O3	C7	N1	H9	2.0°	0.0°
O3	C7	C5	H10	2.6°	0.0°
C7	N1	C8	H9	180.0°	179.9°
N1	C7	C5	C6	1.4°	0.4°
C7	N1	C8	O4	178.8°	180.0°
C7	N1	C8	N	1.8°	0.0°
N1	C7	C5	H10	178.5°	179.9°
C5	C7	N1	C8	0.8°	0.1°
C7	C5	C6	H10	180.0°	179.7°
C7	C5	C6	N	0.6°	0.6°
C5	C7	N1	H9	179.2°	180.0°
C7	C5	C6	H11	179.4°	180.0°
N1	C8	O4	N	179.5°	180.0°
N1	C8	N	C6	3.7°	0.3°
N1	C8	N	C	176.9°	180.0°
C5	C6	N	C8	3.0°	0.6°
C5	C6	N	H11	180.0°	179.4°
C5	C6	N	C	176.3°	179.7°
O4	C8	N	C6	176.8°	179.7°
O4	C8	N	C	3.6°	0.0°
O4	C8	N1	H9	1.2°	0.0°
C8	N	C6	C	173.3°	179.7°
C8	N	C	C1	125.7°	115.0°
C8	N	C	O1	115.3°	127.1°
C8	N	C	H8	3.3°	6.1°
N	C8	N1	H9	178.2°	180.0°
C8	N	C6	H11	177.0°	180.0°
O6	C1	C	N	102.1°	124.8°
C1	O6	P	O5	118.9°	83.8°
O6	C1	C	C2	114.6°	113.7°
O6	C1	C	H2	126.7°	124.1°
O6	C1	C2	H2	121.3°	124.1°
C1	O6	P	S	116.1°	152.6°
C1	O6	P	O	0.0°	34.4°
O6	C1	C	O1	138.3°	115.8°
O6	C1	C2	O	21.9°	23.6°
O6	C1	C2	C3	143.8°	93.2°
O6	C1	C2	H3	98.1°	147.3°
O6	C1	C	H8	20.6°	3.6°
O6	P	O5	S	125.9°	123.6°
O6	P	O5	O	108.6°	112.8°
P	O6	C1	C	100.5°	146.7°
P	O6	C1	C2	13.2°	35.3°
O6	P	S	O	105.7°	112.8°
O6	P	O	C2	14.5°	20.8°
P	O6	C1	H2	133.6°	89.2°
O6	P	O5	H1	125.9°	176.4°
C6	N	C	C1	61.2°	65.3°
C6	N	C	O1	57.8°	52.6°
C6	N	C	H8	176.4°	173.6°
N	C6	C5	H10	179.4°	179.7°
N	C	C1	O1	119.6°	119.4°
N	C	C1	H8	122.8°	121.2°
N	C	C1	C2	143.3°	121.5°
N	C	O1	H8	118.4°	121.1°
N	C	O1	C3	139.2°	145.9°
N	C	C1	H2	24.5°	0.7°
C	N	C6	H11	3.7°	0.3°
O5	P	S	O	126.2°	123.6°
O5	P	O	C2	105.9°	97.4°
C	C1	C2	H2	118.7°	121.8°
C1	C	O1	H8	117.0°	119.4°
C	C1	C2	O	98.1°	137.6°
C	C1	C2	C3	23.9°	20.8°
C1	C	O1	C3	14.6°	26.4°
C	C1	C2	H3	142.0°	98.6°
C1	C2	O	P	23.3°	0.4°
C2	C1	C	O1	23.7°	2.1°
C1	C2	O	C3	116.2°	112.1°
C1	C2	O	H3	119.1°	123.8°
C1	C2	C3	H3	118.1°	119.1°
C1	C2	C3	O1	15.7°	36.9°
C1	C2	C3	C4	105.2°	155.4°
C1	C2	C3	H4	134.3°	81.7°
C2	C1	C	H8	93.9°	117.3°
S	P	O	C2	130.0°	139.0°
S	P	O5	H1	0.0°	60.0°
P	O	C2	C3	139.5°	112.4°
P	O	C2	H3	95.8°	123.5°
O	P	O5	H1	125.5°	63.6°
C	O1	C3	C2	0.7°	39.9°
C	O1	C3	C4	121.8°	158.4°
O1	C	C1	H2	95.1°	120.1°
C	O1	C3	H4	118.7°	78.6°
O	C2	C3	H3	125.3°	123.7°
O	C2	C3	O1	100.8°	154.1°
O	C2	C3	C4	138.3°	87.5°
O	C2	C1	H2	143.2°	100.6°
O	C2	C3	H4	17.8°	35.4°
C2	C3	O1	C4	122.5°	118.5°
C2	C3	O1	H4	118.0°	118.5°
C2	C3	C4	O2	44.3°	175.0°
C2	C3	C4	H4	120.6°	122.9°
C3	C2	C1	H2	94.8°	142.7°
C2	C3	C4	H5	76.4°	55.1°
C2	C3	C4	H6	164.9°	65.0°
O1	C3	C4	O2	74.8°	71.0°
O1	C3	C4	H4	120.3°	123.1°
O1	C3	C2	H3	133.8°	82.2°
O1	C3	C4	H5	164.5°	169.1°
O1	C3	C4	H6	45.9°	49.0°
C3	O1	C	H8	102.4°	93.0°
O2	C4	C3	H5	120.7°	119.9°
O2	C4	C3	H6	120.7°	120.0°
O2	C4	C3	H4	164.9°	52.1°
O2	C4	H5	H6	117.9°	120.0°
C4	C3	C2	H3	12.9°	36.3°
C3	C4	H5	H6	117.9°	120.0°
C3	C4	O2	H7	180.0°	180.0°
H2	C1	C2	H3	23.3°	23.2°
H2	C1	C	H8	147.3°	120.5°
H3	C2	C3	H4	107.5°	159.2°
H4	C3	C4	H5	44.2°	67.9°
H4	C3	C4	H6	74.4°	172.1°
H5	C4	O2	H7	59.3°	60.0°
H6	C4	O2	H7	59.4°	60.0°
H10	C5	C6	H11	0.6°	0.3°

Release date:	2015-01-14
Definition date:	2014-10-20
Last modified:	2015-01-09
Release status:	REL
Processing site:	PDBJ
Derived from:	4R09