01C

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N	CA	sing	1.47Å	1.46Å
N	HN3	sing	1.01Å	1.00Å
CA	CB	sing	1.53Å	1.52Å
CA	C	sing	1.51Å	1.52Å
CA	H25	sing	1.09Å	1.10Å
CB	CG	sing	1.51Å	1.46Å
CB	H261	sing	1.09Å	1.10Å
CB	H262	sing	1.09Å	1.10Å
CG	CD1	doub	1.34Å	1.39Å	Aromatic
CG	CD2	sing	1.47Å	1.42Å	Aromatic
CD1	NE1	sing	1.37Å	1.35Å	Aromatic
CD1	H30	sing	1.08Å	1.08Å
CD2	CE2	doub	1.41Å	1.38Å	Aromatic
CD2	CE3	sing	1.40Å	1.43Å	Aromatic
CE2	NE1	sing	1.38Å	1.40Å	Aromatic
CE2	CZ2	sing	1.39Å	1.42Å	Aromatic
NE1	HN33	sing	0.97Å	1.00Å
CZ2	CH2	doub	1.38Å	1.42Å	Aromatic
CZ2	H34	sing	1.08Å	1.08Å
CH2	CZ3	sing	1.39Å	1.41Å	Aromatic
CH2	H35	sing	1.08Å	1.08Å
CZ3	CE3	doub	1.37Å	1.41Å	Aromatic
CZ3	H36	sing	1.08Å	1.08Å
CE3	H37	sing	1.08Å	1.08Å
C	O	doub	1.21Å	1.41Å
C	C1	sing	1.51Å	1.57Å
C1	F11	sing	1.40Å	1.34Å
C1	F12	sing	1.40Å	1.32Å
C1	C2	sing	1.53Å	1.50Å
C2	F21	sing	1.40Å	1.30Å
C2	F22	sing	1.40Å	1.32Å
C2	F23	sing	1.40Å	1.29Å
N	H2	sing	1.01Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CA	N	HN3	109.5°	111.0°
N	CA	CB	107.4°	109.4°
N	CA	C	110.1°	109.4°
N	CA	H25	110.6°	109.5°
CA	N	H2	109.5°	111.0°
HN3	N	H2	109.5°	111.0°
CB	CA	C	109.9°	109.5°
CB	CA	H25	110.8°	109.5°
CA	CB	CG	109.1°	109.5°
CA	CB	H261	109.6°	109.5°
CA	CB	H262	109.6°	109.4°
C	CA	H25	108.1°	109.5°
CA	C	O	103.1°	120.1°
CA	C	C1	109.2°	120.0°
CG	CB	H261	109.6°	109.5°
CG	CB	H262	109.6°	109.5°
CB	CG	CD1	125.5°	126.6°
CB	CG	CD2	124.8°	126.5°
H261	CB	H262	109.3°	109.5°
CD1	CG	CD2	108.6°	106.9°
CG	CD1	NE1	106.8°	110.0°
CG	CD1	H30	126.6°	125.0°
CG	CD2	CE2	106.9°	106.1°
CG	CD2	CE3	133.9°	134.0°
NE1	CD1	H30	126.6°	125.1°
CD1	NE1	CE2	110.9°	109.9°
CD1	NE1	HN33	124.5°	125.1°
CE2	CD2	CE3	119.2°	119.9°
CD2	CE2	NE1	106.7°	107.1°
CD2	CE2	CZ2	119.2°	119.3°
CD2	CE3	CZ3	122.7°	119.7°
CD2	CE3	H37	118.6°	120.2°
NE1	CE2	CZ2	134.1°	133.5°
CE2	NE1	HN33	124.5°	125.0°
CE2	CZ2	CH2	121.1°	119.8°
CE2	CZ2	H34	119.4°	120.1°
CH2	CZ2	H34	119.4°	120.1°
CZ2	CH2	CZ3	120.4°	120.7°
CZ2	CH2	H35	119.8°	119.6°
CZ3	CH2	H35	119.8°	119.7°
CH2	CZ3	CE3	117.3°	120.6°
CH2	CZ3	H36	121.4°	119.7°
CE3	CZ3	H36	121.3°	119.7°
CZ3	CE3	H37	118.6°	120.1°
O	C	C1	112.3°	120.0°
C	C1	F11	110.2°	109.5°
C	C1	F12	108.1°	109.5°
C	C1	C2	116.2°	109.5°
F11	C1	F12	106.7°	109.5°
F11	C1	C2	110.9°	109.5°
F12	C1	C2	104.0°	109.5°
C1	C2	F21	105.0°	109.5°
C1	C2	F22	111.5°	109.5°
C1	C2	F23	108.1°	109.5°
F21	C2	F22	109.9°	109.5°
F21	C2	F23	110.7°	109.4°
F22	C2	F23	111.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CA	N	HN3	H2	120.0°	124.0°
N	CA	CB	C	119.8°	119.9°
N	CA	CB	H25	120.8°	120.0°
N	CA	C	H25	120.9°	120.0°
N	CA	CB	CG	76.0°	65.0°
N	CA	CB	H261	44.0°	55.0°
N	CA	CB	H262	164.0°	175.0°
N	CA	C	O	169.8°	15.0°
N	CA	C	C1	70.6°	165.0°
HN3	N	CA	CB	180.0°	176.0°
HN3	N	CA	C	60.3°	64.0°
HN3	N	CA	H25	59.1°	56.0°
CB	CA	C	H25	121.0°	120.1°
CA	CB	CG	H261	120.0°	120.0°
CA	CB	CG	H262	120.0°	119.9°
CA	CB	H261	H262	120.2°	119.9°
CA	CB	CG	CD1	35.5°	95.0°
CA	CB	CG	CD2	157.8°	84.8°
CB	CA	C	O	51.7°	105.0°
CB	CA	C	C1	171.2°	75.0°
CB	CA	N	H2	60.0°	60.0°
C	CA	CB	CG	164.2°	175.0°
C	CA	CB	H261	75.8°	64.9°
C	CA	CB	H262	44.2°	55.1°
CA	C	O	C1	117.4°	180.0°
CA	C	C1	F11	49.5°	65.0°
CA	C	C1	F12	66.7°	175.0°
CA	C	C1	C2	176.8°	55.0°
C	CA	N	H2	59.7°	59.9°
H25	CA	CB	CG	44.8°	55.0°
H25	CA	CB	H261	164.8°	175.0°
H25	CA	CB	H262	75.2°	65.0°
H25	CA	C	O	69.3°	135.0°
H25	CA	C	C1	50.3°	45.0°
H25	CA	N	H2	179.1°	179.9°
CG	CB	H261	H262	120.1°	120.0°
CB	CG	CD1	CD2	168.5°	179.8°
CB	CG	CD1	NE1	166.4°	180.0°
CB	CG	CD1	H30	13.6°	0.0°
CB	CG	CD2	CE2	165.7°	180.0°
CB	CG	CD2	CE3	14.9°	0.1°
H261	CB	CG	CD1	155.5°	145.0°
H261	CB	CG	CD2	37.8°	35.2°
H262	CB	CG	CD1	84.5°	24.9°
H262	CB	CG	CD2	82.1°	155.3°
CG	CD1	NE1	H30	180.0°	179.9°
CD1	CG	CD2	CE2	2.9°	0.2°
CD1	CG	CD2	CE3	176.5°	179.7°
CG	CD1	NE1	CE2	0.5°	0.2°
CG	CD1	NE1	HN33	179.5°	180.0°
CD2	CG	CD1	NE1	2.1°	0.2°
CD2	CG	CD1	H30	177.9°	179.8°
CG	CD2	CE2	CE3	179.4°	180.0°
CG	CD2	CE2	NE1	2.5°	0.1°
CG	CD2	CE2	CZ2	178.2°	180.0°
CG	CD2	CE3	CZ3	179.3°	179.9°
CG	CD2	CE3	H37	0.7°	0.0°
CD1	NE1	CE2	CD2	1.3°	0.0°
CD1	NE1	CE2	HN33	180.0°	179.8°
CD1	NE1	CE2	CZ2	179.6°	179.8°
H30	CD1	NE1	CE2	179.5°	179.9°
H30	CD1	NE1	HN33	0.5°	0.1°
CD2	CE2	NE1	CZ2	179.1°	179.9°
CD2	CE2	NE1	HN33	178.7°	179.9°
CD2	CE2	CZ2	CH2	1.4°	0.0°
CD2	CE2	CZ2	H34	178.6°	179.9°
CE2	CD2	CE3	CZ3	1.4°	0.0°
CE2	CD2	CE3	H37	178.5°	180.0°
CE3	CD2	CE2	NE1	177.0°	179.9°
CE3	CD2	CE2	CZ2	2.3°	0.0°
CD2	CE3	CZ3	CH2	0.5°	0.1°
CD2	CE3	CZ3	H37	180.0°	180.0°
CD2	CE3	CZ3	H36	179.5°	180.0°
NE1	CE2	CZ2	CH2	177.7°	179.8°
NE1	CE2	CZ2	H34	2.3°	0.2°
CZ2	CE2	NE1	HN33	0.4°	0.0°
CE2	CZ2	CH2	H34	180.0°	180.0°
CE2	CZ2	CH2	CZ3	0.5°	0.0°
CE2	CZ2	CH2	H35	179.5°	180.0°
CZ2	CH2	CZ3	H35	180.0°	180.0°
CZ2	CH2	CZ3	CE3	1.4°	0.1°
CZ2	CH2	CZ3	H36	178.6°	180.0°
H34	CZ2	CH2	CZ3	179.4°	180.0°
H34	CZ2	CH2	H35	0.6°	0.0°
CH2	CZ3	CE3	H36	180.0°	179.9°
CH2	CZ3	CE3	H37	179.5°	180.0°
H35	CH2	CZ3	CE3	178.6°	179.9°
H35	CH2	CZ3	H36	1.4°	0.0°
H36	CZ3	CE3	H37	0.5°	0.0°
O	C	C1	F11	64.2°	115.0°
O	C	C1	F12	179.6°	5.0°
O	C	C1	C2	63.1°	125.0°
C	C1	F11	F12	117.1°	120.0°
C	C1	F11	C2	130.2°	120.0°
C	C1	F12	C2	124.1°	120.0°
C	C1	C2	F21	175.8°	60.0°
C	C1	C2	F22	65.3°	180.0°
C	C1	C2	F23	57.6°	60.0°
F11	C1	F12	C2	117.4°	120.0°
F11	C1	C2	F21	48.9°	60.0°
F11	C1	C2	F22	167.8°	60.0°
F11	C1	C2	F23	69.3°	180.0°
F12	C1	C2	F21	65.5°	180.0°
F12	C1	C2	F22	53.4°	60.0°
F12	C1	C2	F23	176.3°	60.0°
C1	C2	F21	F22	120.0°	120.1°
C1	C2	F21	F23	116.4°	120.0°
C1	C2	F22	F23	120.9°	120.0°
F21	C2	F22	F23	123.2°	119.9°

Definition date:	2011-02-22
Last modified:	2012-01-13
Release status:	REL
Processing site:	RCSB
Derived from:	1AD8