TPR

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.38Å	1.41Å	Aromatic
C1	C6	sing	1.38Å	1.41Å	Aromatic
C1	HC1	sing	1.08Å	1.10Å
C2	C3	sing	1.38Å	1.40Å	Aromatic
C2	C7	sing	1.51Å	1.52Å
C3	C4	doub	1.38Å	1.40Å	Aromatic
C3	HC3	sing	1.08Å	1.10Å
C4	C5	sing	1.38Å	1.39Å	Aromatic
C4	HC4	sing	1.08Å	1.10Å
C5	C6	doub	1.38Å	1.40Å	Aromatic
C5	S8	sing	1.76Å	1.78Å
C6	HC6	sing	1.08Å	1.10Å
C7	HC71	sing	1.09Å	1.12Å
C7	HC72	sing	1.09Å	1.11Å
C7	HC73	sing	1.09Å	1.11Å
S8	O9	doub	1.42Å	1.57Å
S8	O10	doub	1.42Å	1.54Å
S8	N	sing	1.66Å	1.79Å
N	CD	sing	1.47Å	1.47Å
N	CA	sing	1.47Å	1.48Å
CD	CG	sing	1.55Å	1.52Å
CD	HCD1	sing	1.09Å	1.11Å
CD	HCD2	sing	1.09Å	1.11Å
CG	CB	sing	1.55Å	1.54Å
CG	HCG1	sing	1.09Å	1.11Å
CG	HCG2	sing	1.09Å	1.11Å
CB	CA	sing	1.54Å	1.54Å
CB	HCB1	sing	1.09Å	1.12Å
CB	HCB2	sing	1.09Å	1.11Å
CA	C	sing	1.51Å	1.54Å
CA	HCA	sing	1.09Å	1.12Å
C	O	doub	1.21Å	1.23Å
C	OXT	sing	1.34Å	1.37Å
OXT	HXT	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	119.9°	120.0°
C2	C1	HC1	120.0°	120.0°
C1	C2	C3	119.1°	120.0°
C1	C2	C7	122.4°	120.0°
C6	C1	HC1	120.1°	119.9°
C1	C6	C5	119.7°	120.0°
C1	C6	HC6	120.5°	120.1°
C3	C2	C7	118.4°	120.0°
C2	C3	C4	121.4°	120.0°
C2	C3	HC3	119.3°	120.0°
C2	C7	HC71	122.4°	109.5°
C2	C7	HC72	107.6°	109.5°
C2	C7	HC73	107.6°	109.5°
C4	C3	HC3	119.3°	120.0°
C3	C4	C5	118.8°	120.0°
C3	C4	HC4	121.0°	120.0°
C5	C4	HC4	120.2°	120.0°
C4	C5	C6	121.1°	120.0°
C4	C5	S8	122.4°	120.0°
C6	C5	S8	116.5°	120.0°
C5	C6	HC6	119.8°	120.0°
C5	S8	O9	109.2°	105.8°
C5	S8	O10	114.9°	105.8°
C5	S8	N	107.5°	107.4°
HC71	C7	HC72	107.6°	109.5°
HC71	C7	HC73	107.6°	109.4°
HC72	C7	HC73	102.2°	109.4°
O9	S8	O10	115.9°	125.3°
O9	S8	N	105.8°	105.7°
O10	S8	N	102.5°	105.8°
S8	N	CD	113.2°	125.6°
S8	N	CA	109.9°	125.7°
CD	N	CA	112.6°	108.7°
N	CD	CG	105.6°	104.9°
N	CD	HCD1	113.6°	110.4°
N	CD	HCD2	113.6°	110.3°
N	CA	CB	102.3°	107.3°
N	CA	C	113.2°	109.7°
N	CA	HCA	114.5°	110.1°
CG	CD	HCD1	113.7°	110.4°
CG	CD	HCD2	113.6°	110.4°
CD	CG	CB	105.9°	101.6°
CD	CG	HCG1	113.5°	111.0°
CD	CG	HCG2	113.5°	111.0°
HCD1	CD	HCD2	96.9°	110.4°
CB	CG	HCG1	113.5°	111.0°
CB	CG	HCG2	113.5°	111.0°
CG	CB	CA	105.4°	102.8°
CG	CB	HCB1	113.8°	110.7°
CG	CB	HCB2	113.8°	110.7°
HCG1	CG	HCG2	97.0°	110.9°
CA	CB	HCB1	113.7°	110.9°
CA	CB	HCB2	113.7°	110.6°
CB	CA	C	116.3°	109.9°
CB	CA	HCA	111.3°	109.9°
HCB1	CB	HCB2	96.8°	110.8°
C	CA	HCA	99.9°	109.9°
CA	C	O	121.3°	120.0°
CA	C	OXT	117.1°	120.0°
O	C	OXT	121.6°	119.9°
C	OXT	HXT	117.1°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	HC1	180.0°	180.0°
C1	C2	C3	C7	179.3°	179.7°
C1	C2	C3	C4	0.4°	0.5°
C1	C2	C3	HC3	179.7°	179.9°
C2	C1	C6	C5	0.1°	0.1°
C2	C1	C6	HC6	179.9°	179.9°
C1	C2	C7	HC71	180.0°	90.0°
C1	C2	C7	HC72	54.7°	149.9°
C1	C2	C7	HC73	54.8°	30.0°
C6	C1	C2	C3	0.7°	0.3°
C6	C1	C2	C7	180.0°	180.0°
C1	C6	C5	C4	1.3°	0.1°
C1	C6	C5	HC6	180.0°	180.0°
C1	C6	C5	S8	178.9°	179.9°
HC1	C1	C2	C3	179.4°	179.7°
HC1	C1	C2	C7	0.1°	0.0°
HC1	C1	C6	C5	179.8°	179.9°
HC1	C1	C6	HC6	0.1°	0.0°
C2	C3	C4	HC3	179.9°	179.5°
C2	C3	C4	C5	0.7°	0.5°
C2	C3	C4	HC4	179.3°	179.7°
C3	C2	C7	HC71	0.7°	90.3°
C3	C2	C7	HC72	124.5°	29.8°
C3	C2	C7	HC73	126.0°	149.7°
C7	C2	C3	C4	179.7°	179.7°
C7	C2	C3	HC3	0.4°	0.2°
C2	C7	HC71	HC72	125.3°	120.1°
C2	C7	HC71	HC73	125.2°	120.0°
C2	C7	HC72	HC73	113.2°	120.0°
C3	C4	C5	HC4	180.0°	179.7°
C3	C4	C5	C6	1.5°	0.3°
C3	C4	C5	S8	179.0°	179.8°
HC3	C3	C4	C5	179.2°	179.9°
HC3	C3	C4	HC4	0.8°	0.2°
C4	C5	C6	S8	177.6°	179.8°
C4	C5	C6	HC6	178.8°	179.9°
C4	C5	S8	O9	149.4°	19.3°
C4	C5	S8	O10	17.2°	154.1°
C4	C5	S8	N	96.2°	93.2°
HC4	C4	C5	C6	178.5°	180.0°
HC4	C4	C5	S8	1.0°	0.1°
C6	C5	S8	O9	33.0°	160.5°
C6	C5	S8	O10	165.2°	25.7°
C6	C5	S8	N	81.4°	86.9°
S8	C5	C6	HC6	1.1°	0.1°
C5	S8	O9	O10	131.7°	123.2°
C5	S8	O9	N	115.4°	113.7°
C5	S8	O10	N	116.3°	113.8°
C5	S8	N	CD	60.5°	85.3°
C5	S8	N	CA	66.4°	94.3°
HC71	C7	HC72	HC73	113.1°	119.9°
O9	S8	O10	N	114.7°	123.0°
O9	S8	N	CD	56.2°	162.1°
O9	S8	N	CA	177.0°	18.2°
O10	S8	N	CD	178.0°	27.3°
O10	S8	N	CA	55.1°	153.0°
S8	N	CD	CA	125.4°	179.7°
S8	N	CD	CG	131.9°	155.8°
S8	N	CD	HCD1	102.8°	85.3°
S8	N	CD	HCD2	6.6°	37.0°
S8	N	CA	CB	149.2°	179.0°
S8	N	CA	C	85.0°	61.7°
S8	N	CA	HCA	28.6°	59.5°
N	CD	CG	HCD1	125.2°	118.9°
N	CD	CG	HCD2	125.2°	118.8°
N	CD	HCD1	HCD2	119.6°	122.2°
N	CD	CG	CB	12.2°	37.0°
N	CD	CG	HCG1	137.4°	155.1°
N	CD	CG	HCG2	113.1°	81.0°
CD	N	CA	CB	22.0°	0.7°
CD	N	CA	C	147.8°	118.6°
CD	N	CA	HCA	98.6°	120.3°
CA	N	CD	CG	6.4°	23.9°
CA	N	CD	HCD1	131.7°	95.0°
CA	N	CD	HCD2	118.8°	142.8°
N	CA	CB	CG	28.3°	22.5°
N	CA	CB	C	123.8°	119.2°
N	CA	CB	HCA	122.7°	119.7°
N	CA	CB	HCB1	96.9°	95.9°
N	CA	CB	HCB2	153.6°	140.8°
N	CA	C	HCA	122.2°	121.2°
N	CA	C	O	148.7°	25.2°
N	CA	C	OXT	30.0°	154.8°
CG	CD	HCD1	HCD2	119.6°	122.3°
CD	CG	CB	HCG1	125.3°	118.1°
CD	CG	CB	HCG2	125.3°	118.0°
CD	CG	HCG1	HCG2	119.5°	123.9°
CD	CG	CB	CA	25.5°	35.7°
CD	CG	CB	HCB1	99.7°	82.9°
CD	CG	CB	HCB2	150.8°	153.8°
HCD1	CD	CG	CB	113.1°	81.9°
HCD1	CD	CG	HCG1	12.2°	36.3°
HCD1	CD	CG	HCG2	121.7°	160.1°
HCD2	CD	CG	CB	137.4°	155.8°
HCD2	CD	CG	HCG1	97.3°	86.0°
HCD2	CD	CG	HCG2	12.2°	37.8°
CB	CG	HCG1	HCG2	119.4°	123.9°
CG	CB	CA	HCB1	125.3°	118.4°
CG	CB	CA	HCB2	125.2°	118.3°
CG	CB	HCB1	HCB2	119.7°	123.3°
CG	CB	CA	C	152.1°	141.7°
CG	CB	CA	HCA	94.4°	97.2°
HCG1	CG	CB	CA	150.8°	153.8°
HCG1	CG	CB	HCB1	25.6°	35.3°
HCG1	CG	CB	HCB2	84.0°	88.1°
HCG2	CG	CB	CA	99.7°	82.4°
HCG2	CG	CB	HCB1	135.1°	159.1°
HCG2	CG	CB	HCB2	25.5°	35.7°
CA	CB	HCB1	HCB2	119.6°	123.2°
CB	CA	C	HCA	119.9°	121.0°
CB	CA	C	O	93.4°	92.6°
CB	CA	C	OXT	87.9°	87.4°
HCB1	CB	CA	C	26.9°	23.4°
HCB1	CB	CA	HCA	140.3°	144.4°
HCB2	CB	CA	C	82.6°	100.0°
HCB2	CB	CA	HCA	30.9°	21.0°
CA	C	O	OXT	178.6°	180.0°
CA	C	OXT	HXT	180.0°	179.9°
HCA	CA	C	O	26.5°	146.4°
HCA	CA	C	OXT	152.2°	33.6°
O	C	OXT	HXT	1.3°	0.1°

Definition date:	2000-06-13
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	1F4E