TH8

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	CL1	sing	1.79Å	1.79Å
C1	CL2	sing	1.80Å	1.80Å
C1	C2	sing	1.59Å	1.59Å
C2	O2	doub	1.25Å	1.25Å
C2	N2	sing	1.28Å	1.28Å
N2	C3	sing	1.44Å	1.44Å
C3	C4	sing	1.54Å	1.54Å
C3	C5	sing	1.55Å	1.55Å
C4	O4	sing	1.45Å	1.45Å
C5	O5	sing	1.42Å	1.42Å
C5	C6	sing	1.52Å	1.52Å
C6	C7	sing	1.40Å	1.40Å	Aromatic
C6	C11	doub	1.40Å	1.40Å	Aromatic
C7	C8	doub	1.42Å	1.42Å	Aromatic
C8	C9	sing	1.40Å	1.40Å	Aromatic
C9	C10	doub	1.37Å	1.37Å	Aromatic
C9	S12	sing	1.78Å	1.78Å
O9A	S12	doub	1.42Å	1.42Å
O9B	S12	doub	1.42Å	1.42Å
C10	C11	sing	1.39Å	1.39Å	Aromatic
C12	S12	sing	1.82Å	1.82Å
C1	H1	sing	1.10Å	1.10Å
N2	H2	sing	1.00Å	1.00Å
C3	H3	sing	1.10Å	1.10Å
C4	H41C	sing	1.10Å	1.10Å
C4	H42C	sing	1.10Å	1.10Å
C5	H5	sing	1.10Å	1.10Å
O4	H4	sing	0.95Å	0.95Å
O5	HA	sing	0.95Å	0.95Å
C7	H7	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å
C12	H121	sing	1.10Å	1.10Å
C12	H122	sing	1.10Å	1.10Å
C12	H123	sing	1.10Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL1	C1	CL2	110.1°	110.1°
CL1	C1	C2	111.5°	111.5°
CL1	C1	H1	107.9°	107.9°
CL2	C1	C2	110.2°	110.2°
CL2	C1	H1	109.3°	109.3°
C1	C2	O2	121.3°	121.3°
C1	C2	N2	111.7°	111.7°
C2	C1	H1	107.8°	107.8°
O2	C2	N2	127.0°	127.0°
C2	N2	C3	116.6°	116.6°
C2	N2	H2	121.6°	121.6°
N2	C3	C4	112.4°	112.4°
N2	C3	C5	106.3°	106.3°
C3	N2	H2	121.7°	121.7°
N2	C3	H3	112.5°	112.5°
C4	C3	C5	116.6°	116.6°
C3	C4	O4	114.6°	114.6°
C4	C3	H3	101.2°	101.2°
C3	C4	H41C	107.8°	107.8°
C3	C4	H42C	106.6°	106.6°
C3	C5	O5	105.0°	105.0°
C3	C5	C6	108.0°	108.0°
C5	C3	H3	107.8°	107.8°
C3	C5	H5	115.0°	115.0°
O4	C4	H41C	107.8°	107.8°
O4	C4	H42C	106.6°	106.6°
C4	O4	H4	109.5°	109.5°
O5	C5	C6	114.2°	114.2°
O5	C5	H5	108.9°	108.9°
C5	O5	HA	109.5°	109.5°
C5	C6	C7	121.0°	121.0°
C5	C6	C11	118.3°	118.3°
C6	C5	H5	106.0°	106.0°
C7	C6	C11	120.6°	120.6°
C6	C7	C8	119.5°	119.5°
C6	C7	H7	120.2°	120.2°
C6	C11	C10	120.0°	120.0°
C6	C11	H11	120.0°	120.0°
C7	C8	C9	117.4°	117.4°
C8	C7	H7	120.2°	120.2°
C7	C8	H8	121.3°	121.3°
C8	C9	C10	123.2°	123.2°
C8	C9	S12	116.9°	116.9°
C9	C8	H8	121.3°	121.3°
C10	C9	S12	119.8°	119.8°
C9	C10	C11	119.3°	119.3°
C9	C10	H10	120.4°	120.4°
C9	S12	O9A	102.2°	102.2°
C9	S12	O9B	103.0°	103.0°
C9	S12	C12	103.6°	103.6°
O9A	S12	O9B	122.1°	122.1°
O9A	S12	C12	111.6°	111.6°
O9B	S12	C12	111.6°	111.6°
C10	C11	H11	120.0°	120.0°
C11	C10	H10	120.4°	120.4°
S12	C12	H121	109.5°	109.5°
S12	C12	H122	109.4°	109.4°
S12	C12	H123	109.5°	109.5°
H41C	C4	H42C	113.6°	113.6°
H121	C12	H122	109.5°	109.5°
H121	C12	H123	109.5°	109.5°
H122	C12	H123	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL1	C1	CL2	C2	123.4°	123.4°
CL1	C1	CL2	H1	118.3°	118.3°
CL1	C1	C2	H1	118.2°	118.2°
CL1	C1	C2	O2	90.4°	90.4°
CL1	C1	C2	N2	88.0°	88.0°
CL2	C1	C2	H1	119.2°	119.2°
CL2	C1	C2	O2	32.2°	32.2°
CL2	C1	C2	N2	149.4°	149.4°
C1	C2	O2	N2	178.2°	178.2°
C1	C2	N2	C3	178.3°	178.3°
C1	C2	N2	H2	1.7°	1.7°
O2	C2	N2	C3	0.0°	0.0°
O2	C2	C1	H1	151.4°	151.4°
O2	C2	N2	H2	180.0°	180.0°
C2	N2	C3	H2	180.0°	180.0°
C2	N2	C3	C4	107.5°	107.5°
C2	N2	C3	C5	123.7°	123.7°
N2	C2	C1	H1	30.2°	30.2°
C2	N2	C3	H3	5.9°	5.9°
N2	C3	C4	C5	123.2°	123.2°
N2	C3	C4	H3	120.2°	120.2°
N2	C3	C5	H3	120.9°	120.9°
N2	C3	C4	O4	83.6°	83.6°
N2	C3	C5	O5	68.5°	68.5°
N2	C3	C5	C6	53.7°	53.7°
N2	C3	C4	H41C	156.4°	156.4°
N2	C3	C4	H42C	34.1°	34.1°
N2	C3	C5	H5	171.8°	171.8°
C4	C3	C5	H3	112.9°	112.9°
C3	C4	O4	H41C	120.0°	120.0°
C3	C4	O4	H42C	117.7°	117.7°
C4	C3	C5	O5	57.7°	57.7°
C4	C3	C5	C6	179.9°	179.9°
C4	C3	N2	H2	72.5°	72.5°
C3	C4	H41C	H42C	117.9°	117.9°
C4	C3	C5	H5	62.0°	62.0°
C3	C4	O4	H4	93.7°	93.7°
C5	C3	C4	O4	153.3°	153.3°
C3	C5	O5	C6	118.1°	118.1°
C3	C5	O5	H5	123.7°	123.7°
C3	C5	C6	H5	123.7°	123.7°
C3	C5	C6	C7	64.4°	64.4°
C3	C5	C6	C11	115.3°	115.3°
C5	C3	N2	H2	56.2°	56.2°
C5	C3	C4	H41C	33.2°	33.2°
C5	C3	C4	H42C	89.0°	89.0°
C3	C5	O5	HA	54.5°	54.5°
O4	C4	C3	H3	36.6°	36.6°
O4	C4	H41C	H42C	117.9°	117.9°
O5	C5	C6	H5	119.9°	119.9°
O5	C5	C6	C7	179.2°	179.2°
O5	C5	C6	C11	1.1°	1.1°
O5	C5	C3	H3	170.6°	170.6°
C5	C6	C7	C11	179.7°	179.7°
C5	C6	C7	C8	179.9°	179.9°
C5	C6	C11	C10	179.8°	179.8°
C6	C5	C3	H3	67.2°	67.2°
C6	C5	O5	HA	63.7°	63.7°
C5	C6	C7	H7	0.1°	0.1°
C5	C6	C11	H11	0.2°	0.2°
C6	C7	C8	H7	180.0°	180.0°
C6	C7	C8	C9	0.2°	0.2°
C7	C6	C11	C10	0.1°	0.1°
C7	C6	C5	H5	59.3°	59.3°
C7	C6	C11	H11	179.9°	179.9°
C6	C7	C8	H8	179.8°	179.8°
C11	C6	C7	C8	0.2°	0.2°
C6	C11	C10	C9	0.1°	0.1°
C6	C11	C10	H11	180.0°	180.0°
C11	C6	C5	H5	120.9°	121.0°
C11	C6	C7	H7	179.8°	179.8°
C6	C11	C10	H10	179.9°	179.9°
C7	C8	C9	H8	180.0°	180.0°
C7	C8	C9	C10	0.1°	0.1°
C7	C8	C9	S12	180.0°	180.0°
C8	C9	C10	S12	179.9°	179.9°
C8	C9	S12	O9A	154.8°	154.8°
C8	C9	S12	O9B	27.3°	27.3°
C8	C9	C10	C11	0.0°	0.0°
C8	C9	S12	C12	89.1°	89.1°
C9	C8	C7	H7	179.8°	179.8°
C8	C9	C10	H10	180.0°	180.0°
C10	C9	S12	O9A	25.1°	25.1°
C10	C9	S12	O9B	152.6°	152.6°
C9	C10	C11	H10	180.0°	180.0°
C10	C9	S12	C12	91.0°	91.0°
C9	C10	C11	H11	179.9°	179.9°
C10	C9	C8	H8	179.9°	179.9°
C9	S12	O9A	O9B	114.0°	114.0°
C9	S12	O9A	C12	110.2°	110.2°
C9	S12	O9B	C12	110.5°	110.5°
S12	C9	C10	C11	179.9°	179.9°
S12	C9	C8	H8	0.0°	0.0°
S12	C9	C10	H10	0.1°	0.1°
C9	S12	C12	H121	104.5°	104.5°
C9	S12	C12	H122	15.5°	15.5°
C9	S12	C12	H123	135.5°	135.5°
O9A	S12	O9B	C12	135.8°	135.8°
O9A	S12	C12	H121	146.2°	146.2°
O9A	S12	C12	H122	93.7°	93.7°
O9A	S12	C12	H123	26.2°	26.2°
O9B	S12	C12	H121	5.6°	5.6°
O9B	S12	C12	H122	125.7°	125.7°
O9B	S12	C12	H123	114.4°	114.4°
S12	C12	H121	H122	120.0°	120.0°
S12	C12	H121	H123	120.0°	120.0°
S12	C12	H122	H123	120.0°	120.0°
H2	N2	C3	H3	174.1°	174.1°
H3	C3	C4	H41C	83.4°	83.4°
H3	C3	C4	H42C	154.3°	154.4°
H3	C3	C5	H5	50.9°	50.9°
H41C	C4	O4	H4	26.4°	26.4°
H42C	C4	O4	H4	148.6°	148.6°
H5	C5	O5	HA	178.1°	178.1°
H7	C7	C8	H8	0.2°	0.2°
H11	C11	C10	H10	0.1°	0.1°
H121	C12	H122	H123	120.0°	120.0°

Definition date:	2008-08-28
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	2JKJ