9NR

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	1.42Å
S1	C1	sing	1.76Å	1.81Å
S1	N	sing	1.66Å	1.63Å
OXT	C	sing	1.34Å	1.30Å
N1	C10	sing	1.39Å	1.48Å
N1	C11	sing	1.47Å	1.49Å
N1	C12	sing	1.47Å	1.50Å
C1	C2	sing	1.36Å	1.41Å	Aromatic
C1	C6	doub	1.41Å	1.49Å	Aromatic
C2	C3	doub	1.39Å	1.43Å	Aromatic
C3	C4	sing	1.36Å	1.38Å	Aromatic
C4	C5	doub	1.40Å	1.45Å	Aromatic
C5	C6	sing	1.42Å	1.48Å	Aromatic
C5	C10	sing	1.41Å	1.48Å	Aromatic
C6	C7	sing	1.41Å	1.44Å	Aromatic
C7	C8	doub	1.36Å	1.39Å	Aromatic
C8	C9	sing	1.39Å	1.42Å	Aromatic
C9	C10	doub	1.38Å	1.41Å	Aromatic
N	CA	sing	1.47Å	1.49Å
CA	C	sing	1.51Å	1.52Å
CA	CB	sing	1.53Å	1.58Å
C	O	doub	1.21Å	1.22Å
CB	CG	sing	1.53Å	1.54Å
CG	CD	sing	1.53Å	1.53Å
CD	NE	sing	1.47Å	1.46Å
NE	CZ	sing	1.37Å	1.33Å
CZ	NH1	doub	1.30Å	1.33Å
CZ	NH2	sing	1.38Å	1.32Å
N	H	sing	0.97Å	1.00Å
OXT	HXT	sing	0.97Å	0.95Å
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
CG	HG1C	sing	1.09Å	1.10Å
CG	HG2C	sing	1.09Å	1.10Å
CD	HD1C	sing	1.09Å	1.10Å
CD	HD2C	sing	1.09Å	1.10Å
NH1	HH11	sing	0.97Å	1.00Å
NH2	HH21	sing	0.97Å	1.00Å
NH2	HH22	sing	0.97Å	1.00Å
NE	HE	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	S1	O3	114.9°	123.1°
O2	S1	C1	109.2°	106.4°
O2	S1	N	104.7°	106.4°
O3	S1	C1	108.8°	106.4°
O3	S1	N	109.7°	106.4°
C1	S1	N	109.4°	107.2°
S1	C1	C2	117.1°	120.2°
S1	C1	C6	121.7°	120.2°
S1	N	CA	129.1°	120.0°
S1	N	H	103.4°	120.0°
OXT	C	CA	114.3°	119.9°
OXT	C	O	126.1°	120.0°
C	OXT	HXT	109.5°	117.0°
C10	N1	C11	113.6°	111.0°
C10	N1	C12	115.0°	111.0°
N1	C10	C5	119.1°	120.3°
N1	C10	C9	122.1°	120.3°
C11	N1	C12	106.2°	111.0°
N1	C11	H111	109.5°	109.4°
N1	C11	H112	109.4°	109.5°
N1	C11	H113	109.5°	109.5°
N1	C12	H121	109.5°	109.5°
N1	C12	H122	109.5°	109.5°
N1	C12	H123	109.5°	109.4°
C2	C1	C6	121.2°	119.7°
C1	C2	C3	120.4°	120.9°
C1	C2	H2	119.8°	119.5°
C1	C6	C5	116.7°	119.3°
C1	C6	C7	125.0°	121.2°
C2	C3	C4	120.8°	121.0°
C3	C2	H2	119.8°	119.6°
C2	C3	H3	119.6°	119.5°
C3	C4	C5	121.9°	119.7°
C4	C3	H3	119.6°	119.5°
C3	C4	H4	119.0°	120.2°
C4	C5	C6	119.0°	119.4°
C4	C5	C10	122.1°	121.3°
C5	C4	H4	119.0°	120.1°
C6	C5	C10	118.9°	119.3°
C5	C6	C7	118.3°	119.5°
C5	C10	C9	118.9°	119.4°
C6	C7	C8	121.5°	120.0°
C6	C7	H7	119.3°	120.0°
C7	C8	C9	121.1°	121.1°
C8	C7	H7	119.3°	120.0°
C7	C8	H8	119.5°	119.5°
C8	C9	C10	121.4°	120.7°
C9	C8	H8	119.5°	119.5°
C8	C9	H9	119.3°	119.6°
C10	C9	H9	119.3°	119.7°
N	CA	C	108.1°	109.4°
N	CA	CB	115.7°	109.4°
CA	N	H	103.4°	120.0°
N	CA	HA	106.5°	109.5°
C	CA	CB	110.4°	109.5°
CA	C	O	119.6°	120.0°
C	CA	HA	112.2°	109.5°
CA	CB	CG	120.0°	109.4°
CB	CA	HA	104.0°	109.5°
CA	CB	HB1C	106.1°	109.5°
CA	CB	HB2C	103.6°	109.4°
CB	CG	CD	110.0°	109.4°
CG	CB	HB1C	106.1°	109.5°
CG	CB	HB2C	103.7°	109.5°
CB	CG	HG1C	109.3°	109.5°
CB	CG	HG2C	109.2°	109.5°
CG	CD	NE	112.3°	109.4°
CD	CG	HG1C	109.3°	109.4°
CD	CG	HG2C	109.2°	109.5°
CG	CD	HD1C	108.5°	109.4°
CG	CD	HD2C	107.9°	109.5°
CD	NE	CZ	124.7°	120.0°
NE	CD	HD1C	108.5°	109.5°
NE	CD	HD2C	107.9°	109.5°
CD	NE	HE	117.7°	120.0°
NE	CZ	NH1	120.5°	120.1°
NE	CZ	NH2	119.6°	119.9°
CZ	NE	HE	117.7°	119.9°
NH1	CZ	NH2	119.9°	120.0°
CZ	NH1	HH11	110.7°	120.0°
CZ	NH2	HH21	110.7°	120.0°
CZ	NH2	HH22	124.7°	120.0°
H111	C11	H112	109.5°	109.4°
H111	C11	H113	109.5°	109.5°
H112	C11	H113	109.5°	109.5°
H121	C12	H122	109.5°	109.5°
H121	C12	H123	109.5°	109.5°
H122	C12	H123	109.5°	109.5°
HB1C	CB	HB2C	118.2°	109.5°
HG1C	CG	HG2C	109.9°	109.5°
HD1C	CD	HD2C	111.7°	109.5°
HH21	NH2	HH22	124.6°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	S1	O3	C1	122.7°	122.9°
O2	S1	O3	N	117.7°	123.0°
O2	S1	C1	N	114.1°	113.6°
O2	S1	C1	C2	133.1°	0.8°
O2	S1	C1	C6	46.4°	178.9°
O2	S1	N	CA	140.8°	47.4°
O2	S1	N	H	20.7°	132.6°
O3	S1	C1	N	119.8°	113.5°
O3	S1	C1	C2	7.0°	132.0°
O3	S1	C1	C6	172.5°	48.3°
O3	S1	N	CA	16.9°	179.7°
O3	S1	N	H	103.1°	0.3°
S1	C1	C2	C6	179.5°	179.7°
S1	C1	C2	C3	179.8°	180.0°
S1	C1	C6	C5	180.0°	179.7°
S1	C1	C6	C7	0.5°	0.0°
C1	S1	N	CA	102.3°	66.2°
C1	S1	N	H	137.7°	113.8°
S1	C1	C2	H2	0.1°	0.0°
N	S1	C1	C2	112.8°	114.4°
N	S1	C1	C6	67.6°	65.3°
S1	N	CA	H	120.0°	180.0°
S1	N	CA	C	140.8°	97.9°
S1	N	CA	CB	16.4°	142.1°
S1	N	CA	HA	98.5°	22.1°
OXT	C	CA	N	164.5°	180.0°
OXT	C	CA	O	179.2°	180.0°
OXT	C	CA	CB	68.1°	60.0°
OXT	C	CA	HA	47.4°	60.0°
C10	N1	C11	C12	127.3°	124.0°
N1	C10	C5	C4	0.6°	0.0°
N1	C10	C5	C6	179.7°	179.7°
N1	C10	C5	C9	179.4°	179.1°
N1	C10	C9	C8	179.6°	180.0°
C10	N1	C11	H111	18.4°	60.1°
C10	N1	C11	H112	138.4°	180.0°
C10	N1	C11	H113	101.5°	60.0°
C10	N1	C12	H121	139.3°	60.0°
C10	N1	C12	H122	100.8°	180.0°
C10	N1	C12	H123	19.3°	60.1°
N1	C10	C9	H9	0.4°	0.5°
C11	N1	C10	C5	159.1°	119.9°
C11	N1	C10	C9	20.3°	59.2°
N1	C11	H111	H112	120.0°	120.0°
N1	C11	H111	H113	120.0°	120.0°
N1	C11	H112	H113	120.0°	120.1°
C11	N1	C12	H121	94.3°	176.0°
C11	N1	C12	H122	25.7°	56.0°
C11	N1	C12	H123	145.8°	63.9°
C12	N1	C10	C5	78.3°	116.0°
C12	N1	C10	C9	102.2°	64.9°
C12	N1	C11	H111	108.9°	63.9°
C12	N1	C11	H112	11.1°	56.0°
C12	N1	C11	H113	131.1°	176.0°
N1	C12	H121	H122	120.0°	120.0°
N1	C12	H121	H123	120.0°	120.0°
N1	C12	H122	H123	120.0°	119.9°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	C4	0.1°	0.0°
C2	C1	C6	C5	0.5°	0.6°
C2	C1	C6	C7	180.0°	179.7°
C1	C2	C3	H3	179.9°	180.0°
C6	C1	C2	C3	0.3°	0.3°
C1	C6	C5	C4	0.5°	0.6°
C1	C6	C5	C7	179.5°	179.7°
C1	C6	C5	C10	179.8°	179.7°
C1	C6	C7	C8	179.7°	180.0°
C6	C1	C2	H2	179.7°	179.7°
C1	C6	C7	H7	0.3°	0.0°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	C5	0.1°	0.0°
C2	C3	C4	H4	179.9°	179.9°
C3	C4	C5	H4	180.0°	179.9°
C3	C4	C5	C6	0.3°	0.3°
C3	C4	C5	C10	180.0°	180.0°
C4	C3	C2	H2	179.9°	180.0°
C4	C5	C6	C10	179.7°	179.7°
C4	C5	C6	C7	180.0°	179.7°
C4	C5	C10	C9	180.0°	179.1°
C5	C4	C3	H3	179.9°	180.0°
C5	C6	C7	C8	0.2°	0.3°
C6	C5	C10	C9	0.2°	0.6°
C6	C5	C4	H4	179.7°	179.8°
C5	C6	C7	H7	179.8°	179.7°
C10	C5	C6	C7	0.3°	0.0°
C5	C10	C9	C8	0.2°	0.9°
C10	C5	C4	H4	0.0°	0.1°
C5	C10	C9	H9	179.8°	179.7°
C6	C7	C8	H7	180.0°	180.0°
C6	C7	C8	C9	0.2°	0.0°
C6	C7	C8	H8	179.8°	179.9°
C7	C8	C9	H8	180.0°	179.9°
C7	C8	C9	C10	0.1°	0.6°
C7	C8	C9	H9	179.8°	180.0°
C8	C9	C10	H9	180.0°	179.4°
C9	C8	C7	H7	179.8°	180.0°
C10	C9	C8	H8	179.9°	179.3°
N	CA	C	CB	127.5°	120.0°
N	CA	C	HA	117.1°	120.0°
N	CA	CB	HA	116.3°	120.0°
N	CA	C	O	14.8°	0.0°
N	CA	CB	CG	83.0°	65.0°
N	CA	CB	HB1C	157.0°	55.0°
N	CA	CB	HB2C	31.9°	175.0°
C	CA	CB	HA	120.5°	120.1°
C	CA	CB	CG	40.2°	175.0°
C	CA	N	H	20.7°	82.0°
CA	C	OXT	HXT	179.2°	180.0°
C	CA	CB	HB1C	79.8°	64.9°
C	CA	CB	HB2C	155.1°	55.1°
CB	CA	C	O	112.7°	120.0°
CA	CB	CG	HB1C	120.0°	120.0°
CA	CB	CG	HB2C	114.9°	119.9°
CA	CB	CG	CD	130.5°	180.0°
CB	CA	N	H	103.7°	38.0°
CA	CB	HB1C	HB2C	115.6°	119.9°
CA	CB	CG	HG1C	10.5°	60.0°
CA	CB	CG	HG2C	109.7°	60.0°
O	C	OXT	HXT	0.0°	0.1°
O	C	CA	HA	131.9°	120.0°
CB	CG	CD	HG1C	120.0°	119.9°
CB	CG	CD	HG2C	119.8°	120.0°
CB	CG	CD	NE	132.9°	180.0°
CG	CB	CA	HA	160.7°	55.0°
CG	CB	HB1C	HB2C	115.7°	120.1°
CB	CG	HG1C	HG2C	119.8°	120.1°
CB	CG	CD	HD1C	107.2°	60.0°
CB	CG	CD	HD2C	14.1°	60.0°
CG	CD	NE	HD1C	120.0°	120.0°
CG	CD	NE	HD2C	118.8°	120.0°
CG	CD	NE	CZ	178.6°	180.0°
CD	CG	CB	HB1C	109.6°	60.0°
CD	CG	CB	HB2C	15.6°	60.0°
CD	CG	HG1C	HG2C	119.8°	120.0°
CG	CD	HD1C	HD2C	118.9°	120.0°
CG	CD	NE	HE	1.4°	0.0°
CD	NE	CZ	HE	180.0°	180.0°
CD	NE	CZ	NH1	0.6°	180.0°
CD	NE	CZ	NH2	179.9°	0.0°
NE	CD	CG	HG1C	12.9°	60.1°
NE	CD	CG	HG2C	107.3°	60.0°
NE	CD	HD1C	HD2C	118.8°	120.0°
NE	CZ	NH1	NH2	179.5°	179.9°
CZ	NE	CD	HD1C	61.4°	60.0°
CZ	NE	CD	HD2C	59.7°	60.0°
NE	CZ	NH1	HH11	180.0°	180.0°
NE	CZ	NH2	HH21	0.2°	0.1°
NE	CZ	NH2	HH22	179.8°	180.0°
NH1	CZ	NH2	HH21	179.8°	180.0°
NH1	CZ	NH2	HH22	0.2°	0.0°
NH1	CZ	NE	HE	179.4°	0.1°
NH2	CZ	NH1	HH11	0.5°	0.0°
CZ	NH2	HH21	HH22	180.0°	179.9°
NH2	CZ	NE	HE	0.1°	180.0°
H	N	CA	HA	141.4°	158.0°
H111	C11	H112	H113	120.0°	120.0°
H121	C12	H122	H123	120.0°	120.1°
H2	C2	C3	H3	0.1°	0.0°
H3	C3	C4	H4	0.1°	0.1°
H7	C7	C8	H8	0.1°	0.1°
H8	C8	C9	H9	0.1°	0.1°
HA	CA	CB	HB1C	40.7°	175.0°
HA	CA	CB	HB2C	84.4°	65.0°
HB1C	CB	CG	HG1C	130.5°	179.9°
HB1C	CB	CG	HG2C	10.2°	60.0°
HB2C	CB	CG	HG1C	104.4°	59.9°
HB2C	CB	CG	HG2C	135.4°	180.0°
HG1C	CG	CD	HD1C	132.9°	180.0°
HG1C	CG	CD	HD2C	105.9°	59.9°
HG2C	CG	CD	HD1C	12.6°	60.0°
HG2C	CG	CD	HD2C	133.9°	180.0°
HD1C	CD	NE	HE	118.5°	119.9°
HD2C	CD	NE	HE	120.3°	120.0°

Definition date:	2010-10-28
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	2XVW