9NE

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S1	O2	doub	1.42Å	1.42Å
S1	O3	doub	1.42Å	1.45Å
S1	C1	sing	1.76Å	1.80Å
S1	N	sing	1.66Å	1.61Å
OXT	C	sing	1.34Å	1.22Å
N1	C10	sing	1.39Å	1.46Å
N1	C11	sing	1.47Å	1.48Å
N1	C12	sing	1.47Å	1.50Å
C1	C2	sing	1.36Å	1.37Å	Aromatic
C1	C6	doub	1.41Å	1.52Å	Aromatic
C2	C3	doub	1.39Å	1.41Å	Aromatic
C3	C4	sing	1.36Å	1.36Å	Aromatic
C4	C5	doub	1.40Å	1.47Å	Aromatic
C5	C6	sing	1.42Å	1.50Å	Aromatic
C5	C10	sing	1.41Å	1.48Å	Aromatic
C6	C7	sing	1.41Å	1.45Å	Aromatic
C7	C8	doub	1.36Å	1.39Å	Aromatic
C8	C9	sing	1.39Å	1.44Å	Aromatic
C9	C10	doub	1.38Å	1.41Å	Aromatic
N	CA	sing	1.46Å	1.44Å
CA	C	sing	1.51Å	1.51Å
CA	CB	sing	1.53Å	1.56Å
C	O	doub	1.21Å	1.31Å
CB	CG	sing	1.53Å	1.54Å
CG	CD	sing	1.51Å	1.55Å
CD	OE1	doub	1.21Å	1.25Å
CD	OE2	sing	1.34Å	1.26Å
N	H	sing	0.97Å	1.00Å
C11	H111	sing	1.09Å	1.10Å
C11	H112	sing	1.09Å	1.10Å
C11	H113	sing	1.09Å	1.10Å
C12	H121	sing	1.09Å	1.10Å
C12	H122	sing	1.09Å	1.10Å
C12	H123	sing	1.09Å	1.10Å
C2	H2	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C4	H4	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
CA	HA	sing	1.09Å	1.10Å
CB	HB1C	sing	1.09Å	1.10Å
CB	HB2C	sing	1.09Å	1.10Å
OXT	HXT	sing	0.97Å	0.95Å
CG	HG1C	sing	1.09Å	1.10Å
CG	HG2C	sing	1.09Å	1.10Å
OE2	HE2	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	S1	O3	118.6°	123.1°
O2	S1	C1	112.9°	106.4°
O2	S1	N	104.1°	106.4°
O3	S1	C1	105.5°	106.4°
O3	S1	N	109.3°	106.4°
C1	S1	N	105.8°	107.2°
S1	C1	C2	116.4°	120.2°
S1	C1	C6	122.7°	120.2°
S1	N	CA	115.1°	120.0°
S1	N	H	107.6°	120.1°
OXT	C	CA	119.8°	120.0°
OXT	C	O	121.3°	120.0°
C	OXT	HXT	109.5°	117.0°
C10	N1	C11	113.3°	111.0°
C10	N1	C12	113.5°	111.0°
N1	C10	C5	119.3°	120.3°
N1	C10	C9	122.7°	120.4°
C11	N1	C12	105.9°	111.0°
N1	C11	H111	109.5°	109.5°
N1	C11	H112	109.5°	109.5°
N1	C11	H113	109.4°	109.4°
N1	C12	H121	109.5°	109.5°
N1	C12	H122	109.4°	109.5°
N1	C12	H123	109.5°	109.5°
C2	C1	C6	121.0°	119.6°
C1	C2	C3	122.8°	121.0°
C1	C2	H2	118.6°	119.5°
C1	C6	C5	114.8°	119.3°
C1	C6	C7	127.5°	121.2°
C2	C3	C4	120.5°	121.0°
C3	C2	H2	118.6°	119.6°
C2	C3	H3	119.8°	119.5°
C3	C4	C5	121.8°	119.7°
C4	C3	H3	119.7°	119.6°
C3	C4	H4	119.1°	120.1°
C4	C5	C6	119.1°	119.4°
C4	C5	C10	120.5°	121.2°
C5	C4	H4	119.1°	120.2°
C6	C5	C10	120.4°	119.3°
C5	C6	C7	117.7°	119.5°
C5	C10	C9	118.0°	119.4°
C6	C7	C8	120.4°	120.0°
C6	C7	H7	119.8°	120.0°
C7	C8	C9	122.4°	121.1°
C8	C7	H7	119.8°	120.0°
C7	C8	H8	118.8°	119.4°
C8	C9	C10	121.1°	120.8°
C9	C8	H8	118.8°	119.5°
C8	C9	H9	119.4°	119.6°
C10	C9	H9	119.5°	119.6°
N	CA	C	107.3°	109.5°
N	CA	CB	106.9°	109.5°
CA	N	H	107.7°	120.0°
N	CA	HA	114.5°	109.5°
C	CA	CB	114.8°	109.5°
CA	C	O	118.9°	120.0°
C	CA	HA	106.6°	109.4°
CA	CB	CG	112.9°	109.5°
CB	CA	HA	107.0°	109.5°
CA	CB	HB1C	108.3°	109.5°
CA	CB	HB2C	107.6°	109.5°
CB	CG	CD	115.8°	109.5°
CG	CB	HB1C	108.4°	109.5°
CG	CB	HB2C	107.6°	109.4°
CB	CG	HG1C	107.4°	109.5°
CB	CG	HG2C	106.0°	109.4°
CG	CD	OE1	118.7°	120.0°
CG	CD	OE2	118.0°	120.0°
CD	CG	HG1C	107.4°	109.5°
CD	CG	HG2C	106.0°	109.5°
OE1	CD	OE2	123.3°	120.0°
CD	OE2	HE2	109.5°	117.0°
H111	C11	H112	109.4°	109.4°
H111	C11	H113	109.4°	109.5°
H112	C11	H113	109.5°	109.5°
H121	C12	H122	109.5°	109.4°
H121	C12	H123	109.5°	109.4°
H122	C12	H123	109.5°	109.5°
HB1C	CB	HB2C	112.2°	109.4°
HG1C	CG	HG2C	114.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	S1	O3	C1	127.7°	122.9°
O2	S1	O3	N	119.0°	123.0°
O2	S1	C1	N	113.2°	113.5°
O2	S1	C1	C2	165.5°	129.4°
O2	S1	C1	C6	14.6°	51.0°
O2	S1	N	CA	104.4°	178.5°
O2	S1	N	H	15.6°	1.7°
O3	S1	C1	N	115.8°	113.6°
O3	S1	C1	C2	63.5°	3.5°
O3	S1	C1	C6	116.4°	176.2°
O3	S1	N	CA	23.2°	45.6°
O3	S1	N	H	143.2°	134.6°
S1	C1	C2	C6	179.9°	179.7°
S1	C1	C2	C3	179.8°	180.0°
S1	C1	C6	C5	179.5°	179.8°
S1	C1	C6	C7	0.3°	0.1°
C1	S1	N	CA	136.4°	67.9°
C1	S1	N	H	103.6°	111.8°
S1	C1	C2	H2	0.3°	0.1°
N	S1	C1	C2	52.2°	117.1°
N	S1	C1	C6	127.8°	62.6°
S1	N	CA	H	120.0°	179.8°
S1	N	CA	C	100.0°	113.0°
S1	N	CA	CB	136.3°	127.0°
S1	N	CA	HA	18.0°	7.0°
OXT	C	CA	N	90.8°	180.0°
OXT	C	CA	O	177.5°	180.0°
OXT	C	CA	CB	150.5°	60.0°
OXT	C	CA	HA	32.3°	60.0°
C10	N1	C11	C12	125.1°	123.9°
N1	C10	C5	C4	0.3°	0.0°
N1	C10	C5	C6	179.8°	179.8°
N1	C10	C5	C9	179.9°	179.2°
N1	C10	C9	C8	180.0°	179.9°
C10	N1	C11	H111	25.2°	60.0°
C10	N1	C11	H112	145.2°	180.0°
C10	N1	C11	H113	94.7°	60.0°
C10	N1	C12	H121	152.7°	60.0°
C10	N1	C12	H122	87.3°	180.0°
C10	N1	C12	H123	32.7°	60.0°
N1	C10	C9	H9	0.0°	0.5°
C11	N1	C10	C5	148.0°	120.0°
C11	N1	C10	C9	32.1°	59.2°
N1	C11	H111	H112	120.0°	120.0°
N1	C11	H111	H113	120.0°	120.0°
N1	C11	H112	H113	120.0°	120.0°
C11	N1	C12	H121	82.4°	176.1°
C11	N1	C12	H122	37.6°	56.1°
C11	N1	C12	H123	157.6°	63.9°
C12	N1	C10	C5	91.2°	116.1°
C12	N1	C10	C9	88.7°	64.7°
C12	N1	C11	H111	99.8°	63.9°
C12	N1	C11	H112	20.2°	56.0°
C12	N1	C11	H113	140.2°	176.1°
N1	C12	H121	H122	120.0°	120.0°
N1	C12	H121	H123	120.0°	120.1°
N1	C12	H122	H123	120.0°	120.1°
C1	C2	C3	H2	180.0°	179.9°
C1	C2	C3	C4	0.1°	0.1°
C2	C1	C6	C5	0.4°	0.6°
C2	C1	C6	C7	179.8°	179.7°
C1	C2	C3	H3	179.9°	180.0°
C6	C1	C2	C3	0.2°	0.3°
C1	C6	C5	C4	0.4°	0.5°
C1	C6	C5	C7	179.8°	179.7°
C1	C6	C5	C10	179.8°	179.7°
C1	C6	C7	C8	179.9°	180.0°
C6	C1	C2	H2	179.8°	179.7°
C1	C6	C7	H7	0.1°	0.1°
C2	C3	C4	H3	180.0°	179.9°
C2	C3	C4	C5	0.2°	0.0°
C2	C3	C4	H4	179.8°	180.0°
C3	C4	C5	H4	180.0°	180.0°
C3	C4	C5	C6	0.1°	0.3°
C3	C4	C5	C10	179.9°	180.0°
C4	C3	C2	H2	179.9°	180.0°
C4	C5	C6	C10	179.9°	179.8°
C4	C5	C6	C7	179.8°	179.8°
C4	C5	C10	C9	179.8°	179.2°
C5	C4	C3	H3	179.8°	180.0°
C5	C6	C7	C8	0.1°	0.3°
C6	C5	C10	C9	0.1°	0.6°
C6	C5	C4	H4	179.9°	179.8°
C5	C6	C7	H7	179.8°	179.8°
C10	C5	C6	C7	0.0°	0.0°
C5	C10	C9	C8	0.1°	0.9°
C10	C5	C4	H4	0.1°	0.0°
C5	C10	C9	H9	179.9°	179.7°
C6	C7	C8	H7	180.0°	179.9°
C6	C7	C8	C9	0.3°	0.0°
C6	C7	C8	H8	179.7°	179.9°
C7	C8	C9	H8	180.0°	179.9°
C7	C8	C9	C10	0.3°	0.6°
C7	C8	C9	H9	179.7°	180.0°
C8	C9	C10	H9	180.0°	179.4°
C9	C8	C7	H7	179.7°	179.9°
C10	C9	C8	H8	179.7°	179.5°
N	CA	C	CB	118.7°	120.0°
N	CA	C	HA	123.1°	120.0°
N	CA	CB	HA	123.1°	120.0°
N	CA	C	O	86.7°	0.0°
N	CA	CB	CG	60.9°	65.0°
N	CA	CB	HB1C	59.1°	55.0°
N	CA	CB	HB2C	179.4°	175.0°
C	CA	CB	HA	118.0°	120.0°
C	CA	CB	CG	179.8°	174.9°
C	CA	N	H	140.0°	66.8°
C	CA	CB	HB1C	59.8°	65.0°
C	CA	CB	HB2C	61.7°	55.0°
CA	C	OXT	HXT	177.4°	180.0°
CB	CA	C	O	32.0°	120.0°
CA	CB	CG	HB1C	120.0°	120.1°
CA	CB	CG	HB2C	118.5°	120.0°
CA	CB	CG	CD	65.9°	180.0°
CB	CA	N	H	16.3°	53.2°
CA	CB	HB1C	HB2C	118.6°	120.0°
CA	CB	CG	HG1C	54.1°	60.0°
CA	CB	CG	HG2C	177.0°	60.0°
O	C	CA	HA	150.2°	120.0°
O	C	OXT	HXT	0.0°	0.0°
CB	CG	CD	HG1C	120.0°	120.0°
CB	CG	CD	HG2C	117.2°	119.9°
CB	CG	CD	OE1	135.9°	0.0°
CB	CG	CD	OE2	43.6°	180.0°
CG	CB	CA	HA	62.2°	55.0°
CG	CB	HB1C	HB2C	118.6°	120.0°
CB	CG	HG1C	HG2C	117.4°	119.9°
CG	CD	OE1	OE2	179.5°	180.0°
CD	CG	CB	HB1C	174.1°	59.9°
CD	CG	CB	HB2C	52.7°	60.0°
CD	CG	HG1C	HG2C	117.4°	120.0°
CG	CD	OE2	HE2	179.5°	180.0°
OE1	CD	CG	HG1C	15.9°	120.0°
OE1	CD	CG	HG2C	106.9°	120.0°
OE1	CD	OE2	HE2	0.0°	0.0°
OE2	CD	CG	HG1C	163.6°	60.0°
OE2	CD	CG	HG2C	73.5°	60.0°
H	N	CA	HA	102.0°	173.2°
H111	C11	H112	H113	120.0°	120.1°
H121	C12	H122	H123	120.0°	119.9°
H2	C2	C3	H3	0.1°	0.1°
H3	C3	C4	H4	0.2°	0.1°
H7	C7	C8	H8	0.3°	0.0°
H8	C8	C9	H9	0.3°	0.0°
HA	CA	CB	HB1C	177.8°	175.1°
HA	CA	CB	HB2C	56.3°	65.0°
HB1C	CB	CG	HG1C	65.9°	180.0°
HB1C	CB	CG	HG2C	57.0°	60.0°
HB2C	CB	CG	HG1C	172.6°	60.0°
HB2C	CB	CG	HG2C	64.5°	180.0°

Definition date:	2010-10-29
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	2XSI