NGW

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O4	C4	sing	1.43Å	1.42Å
C4	C3	sing	1.53Å	1.52Å
C4	C5	sing	1.53Å	1.56Å
C3	O3	sing	1.43Å	1.44Å
C3	C2	sing	1.53Å	1.54Å
C2	N2	sing	1.48Å	1.48Å
C2	C1	sing	1.55Å	1.56Å
N2	C7	sing	1.48Å	1.47Å
C7	C8	sing	1.53Å	1.53Å
C7	S1	sing	1.84Å	1.80Å
S1	C1	sing	1.83Å	1.84Å
C1	O5	sing	1.41Å	1.43Å
O5	C5	sing	1.43Å	1.43Å
C5	C6	sing	1.53Å	1.55Å
O6	C6	sing	1.43Å	1.43Å
O4	H4	sing	0.97Å	0.95Å
C4	HA	sing	1.09Å	1.10Å
C3	H3	sing	1.09Å	1.10Å
C5	H5	sing	1.09Å	1.10Å
O3	HB	sing	0.97Å	0.95Å
C2	H2	sing	1.09Å	1.10Å
N2	HC	sing	1.01Å	1.00Å
C1	H1	sing	1.09Å	1.10Å
C7	H7	sing	1.09Å	1.10Å
C8	H81C	sing	1.09Å	1.10Å
C8	H82C	sing	1.09Å	1.10Å
C8	H83C	sing	1.09Å	1.10Å
C6	H61C	sing	1.09Å	1.10Å
C6	H62C	sing	1.09Å	1.10Å
O6	H6	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O4	C4	C3	109.0°	109.7°
O4	C4	C5	108.4°	109.7°
C4	O4	H4	109.5°	114.0°
O4	C4	HA	111.2°	109.7°
C3	C4	C5	109.3°	108.3°
C4	C3	O3	109.3°	109.3°
C4	C3	C2	107.6°	110.3°
C3	C4	HA	109.7°	109.7°
C4	C3	H3	110.5°	109.3°
C4	C5	O5	110.7°	108.2°
C4	C5	C6	116.6°	109.7°
C5	C4	HA	109.3°	109.7°
C4	C5	H5	107.6°	109.7°
O3	C3	C2	107.3°	109.3°
O3	C3	H3	111.8°	109.4°
C3	O3	HB	109.5°	114.0°
C3	C2	N2	112.8°	106.9°
C3	C2	C1	114.8°	110.1°
C2	C3	H3	110.3°	109.1°
C3	C2	H2	108.3°	111.0°
N2	C2	C1	103.7°	106.3°
C2	N2	C7	109.2°	110.4°
N2	C2	H2	109.1°	111.0°
C2	N2	HC	109.5°	111.0°
C2	C1	S1	101.9°	101.3°
C2	C1	O5	113.4°	113.0°
C1	C2	H2	108.0°	111.4°
C2	C1	H1	109.9°	110.1°
N2	C7	C8	112.5°	110.4°
N2	C7	S1	105.9°	104.4°
C7	N2	HC	109.5°	111.0°
N2	C7	H7	109.3°	110.5°
C8	C7	S1	114.7°	110.4°
C8	C7	H7	108.6°	110.4°
C7	C8	H81C	109.5°	109.4°
C7	C8	H82C	109.5°	109.4°
C7	C8	H83C	109.5°	109.4°
C7	S1	C1	94.5°	96.0°
S1	C7	H7	105.7°	110.6°
S1	C1	O5	112.2°	111.3°
S1	C1	H1	106.9°	110.9°
C1	O5	C5	116.6°	116.7°
O5	C1	H1	111.9°	110.0°
O5	C5	C6	104.8°	109.7°
O5	C5	H5	109.2°	109.7°
C5	C6	O6	109.4°	109.5°
C6	C5	H5	107.7°	109.7°
C5	C6	H61C	109.5°	109.5°
C5	C6	H62C	109.5°	109.5°
O6	C6	H61C	109.5°	109.5°
O6	C6	H62C	109.5°	109.5°
C6	O6	H6	109.5°	114.0°
H81C	C8	H82C	109.4°	109.5°
H81C	C8	H83C	109.5°	109.5°
H82C	C8	H83C	109.5°	109.5°
H61C	C6	H62C	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O4	C4	C3	C5	118.3°	119.7°
O4	C4	C3	HA	121.9°	120.6°
O4	C4	C5	HA	121.3°	120.7°
O4	C4	C3	O3	67.1°	60.6°
O4	C4	C3	C2	176.7°	179.1°
O4	C4	C5	O5	178.9°	179.2°
O4	C4	C5	C6	59.2°	59.5°
O4	C4	C3	H3	56.3°	59.1°
O4	C4	C5	H5	61.8°	61.1°
C3	C4	C5	HA	120.0°	119.7°
C4	C3	O3	C2	116.4°	120.9°
C4	C3	O3	H3	122.6°	119.7°
C4	C3	C2	H3	120.6°	120.1°
C4	C3	C2	N2	167.9°	166.6°
C4	C3	C2	C1	49.4°	51.5°
C3	C4	C5	O5	62.4°	61.1°
C3	C4	C5	C6	177.9°	179.2°
C3	C4	O4	H4	180.0°	180.0°
C3	C4	C5	H5	56.9°	58.6°
C4	C3	O3	HB	180.0°	60.0°
C4	C3	C2	H2	71.3°	72.3°
C5	C4	C3	O3	174.6°	179.7°
C5	C4	C3	C2	58.4°	59.4°
C4	C5	O5	C1	55.4°	59.9°
C4	C5	O5	C6	126.5°	119.6°
C4	C5	O5	H5	118.3°	119.7°
C4	C5	C6	H5	121.0°	120.6°
C4	C5	C6	O6	54.3°	175.0°
C5	C4	O4	H4	61.1°	61.2°
C5	C4	C3	H3	62.0°	60.6°
C4	C5	C6	H61C	174.3°	55.0°
C4	C5	C6	H62C	65.7°	65.0°
O3	C3	C2	H3	121.9°	119.6°
O3	C3	C2	N2	74.6°	73.1°
O3	C3	C2	C1	166.9°	171.8°
O3	C3	C4	HA	54.8°	60.0°
O3	C3	C2	H2	46.2°	48.0°
C3	C2	N2	C1	124.8°	117.6°
C3	C2	N2	H2	120.4°	121.1°
C3	C2	C1	H2	120.9°	123.5°
C3	C2	N2	C7	71.5°	67.4°
C3	C2	C1	S1	78.9°	72.3°
C3	C2	C1	O5	41.9°	46.8°
C2	C3	C4	HA	61.3°	60.3°
C2	C3	O3	HB	63.6°	179.1°
C3	C2	N2	HC	168.6°	169.0°
C3	C2	C1	H1	168.0°	170.3°
N2	C2	C1	H2	115.6°	121.0°
C2	N2	C7	HC	120.0°	123.5°
C2	N2	C7	C8	161.3°	149.1°
C2	N2	C7	S1	35.3°	30.4°
N2	C2	C1	S1	44.5°	43.2°
N2	C2	C1	O5	165.3°	162.3°
N2	C2	C3	H3	47.3°	46.5°
N2	C2	C1	H1	68.5°	74.2°
C2	N2	C7	H7	78.0°	88.4°
C1	C2	N2	C7	53.3°	50.2°
C2	C1	S1	C7	22.2°	22.7°
C2	C1	S1	O5	121.6°	120.4°
C2	C1	S1	H1	115.3°	116.8°
C2	C1	O5	H1	125.1°	123.5°
C2	C1	O5	C5	44.7°	53.2°
C1	C2	C3	H3	71.2°	68.6°
C1	C2	N2	HC	66.6°	73.4°
N2	C7	C8	S1	121.0°	114.9°
N2	C7	C8	H7	121.1°	122.5°
N2	C7	S1	H7	115.9°	118.8°
N2	C7	S1	C1	5.8°	3.0°
C7	N2	C2	H2	168.2°	171.4°
N2	C7	C8	H81C	180.0°	60.0°
N2	C7	C8	H82C	60.0°	180.0°
N2	C7	C8	H83C	60.0°	59.9°
C8	C7	S1	H7	119.5°	122.5°
C8	C7	S1	C1	130.4°	121.7°
C8	C7	N2	HC	41.4°	25.6°
C7	C8	H81C	H82C	120.0°	120.0°
C7	C8	H81C	H83C	120.0°	119.9°
C7	C8	H82C	H83C	120.0°	120.0°
C7	S1	C1	O5	143.8°	143.2°
S1	C7	N2	HC	84.6°	93.1°
C7	S1	C1	H1	93.1°	94.1°
S1	C7	C8	H81C	58.9°	174.9°
S1	C7	C8	H82C	61.0°	65.1°
S1	C7	C8	H83C	179.0°	55.0°
S1	C1	O5	H1	120.2°	123.3°
S1	C1	O5	C5	70.1°	60.1°
S1	C1	C2	H2	160.2°	164.2°
C1	S1	C7	H7	110.0°	115.8°
C1	O5	C5	C6	178.1°	179.6°
C1	O5	C5	H5	62.9°	59.8°
O5	C1	C2	H2	79.0°	76.7°
O5	C5	C6	H5	116.2°	120.6°
O5	C5	C6	O6	68.5°	66.3°
O5	C5	C4	HA	57.6°	58.6°
C5	O5	C1	H1	169.7°	176.6°
O5	C5	C6	H61C	51.4°	173.8°
O5	C5	C6	H62C	171.5°	53.7°
C5	C6	O6	H61C	120.0°	120.0°
C5	C6	O6	H62C	120.0°	120.0°
C6	C5	C4	HA	62.1°	61.1°
C5	C6	H61C	H62C	120.0°	120.0°
C5	C6	O6	H6	180.0°	180.0°
O6	C6	C5	H5	175.2°	54.4°
O6	C6	H61C	H62C	120.1°	120.0°
H4	O4	C4	HA	59.0°	59.4°
HA	C4	C3	H3	178.2°	179.7°
HA	C4	C5	H5	176.9°	178.3°
H3	C3	O3	HB	57.4°	59.7°
H3	C3	C2	H2	168.1°	167.6°
H5	C5	C6	H61C	64.8°	65.6°
H5	C5	C6	H62C	55.2°	174.4°
H2	C2	N2	HC	48.2°	47.9°
H2	C2	C1	H1	47.1°	46.8°
HC	N2	C7	H7	162.0°	148.1°
H7	C7	C8	H81C	59.0°	62.5°
H7	C7	C8	H82C	179.0°	57.6°
H7	C7	C8	H83C	61.0°	177.6°
H81C	C8	H82C	H83C	120.0°	120.0°
H61C	C6	O6	H6	60.0°	60.0°
H62C	C6	O6	H6	60.0°	60.0°

Release date:	2013-07-10
Definition date:	2012-06-22
Last modified:	2014-09-05
Release status:	REL
Processing site:	EBI
Derived from:	4AZ5