TK4

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.38Å	1.39Å	Aromatic
C1	C9	sing	1.40Å	1.44Å	Aromatic
C1	S1	sing	1.76Å	1.84Å
C2	C3	sing	1.40Å	1.45Å	Aromatic
C2	N2	sing	1.40Å	1.46Å
C3	C4	doub	1.36Å	1.38Å	Aromatic
C3	H3	sing	1.08Å	1.10Å
C4	C10	sing	1.41Å	1.43Å	Aromatic
C4	H4	sing	1.08Å	1.10Å
C5	C6	doub	1.36Å	1.38Å	Aromatic
C5	C10	sing	1.41Å	1.44Å	Aromatic
C5	S5	sing	1.76Å	1.82Å
C6	C7	sing	1.39Å	1.43Å	Aromatic
C6	H6	sing	1.08Å	1.10Å
C7	C8	doub	1.36Å	1.39Å	Aromatic
C7	H7	sing	1.08Å	1.10Å
C8	C9	sing	1.41Å	1.45Å	Aromatic
C8	H8	sing	1.08Å	1.10Å
C9	C10	doub	1.42Å	1.42Å	Aromatic
S1	O11	sing	1.52Å	1.54Å
S1	O12	doub	1.42Å	1.47Å
S1	O13	doub	1.42Å	1.49Å
O11	HXT1	sing	0.97Å	0.95Å
N2	C21	sing	1.35Å	1.42Å
N2	HN2	sing	0.97Å	1.02Å
C21	O2	doub	1.21Å	1.23Å
C21	C22	sing	1.51Å	1.51Å
C22	H221	sing	1.09Å	1.11Å
C22	H222	sing	1.09Å	1.11Å
C22	H223	sing	1.09Å	1.12Å
S5	O51	sing	1.52Å	1.50Å
S5	O52	doub	1.42Å	1.49Å
S5	O53	doub	1.42Å	1.49Å
O51	HXT2	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C9	121.8°	119.5°
C2	C1	S1	122.3°	120.3°
C1	C2	C3	119.5°	120.7°
C1	C2	N2	119.8°	119.6°
C9	C1	S1	115.9°	120.2°
C1	C9	C8	120.6°	121.2°
C1	C9	C10	118.0°	119.4°
C1	S1	O11	106.3°	107.4°
C1	S1	O12	112.7°	105.8°
C1	S1	O13	103.7°	105.8°
C3	C2	N2	120.6°	119.7°
C2	C3	C4	119.5°	120.9°
C2	C3	H3	122.3°	119.6°
C2	N2	C21	123.7°	120.1°
C2	N2	HN2	119.3°	120.0°
C4	C3	H3	118.1°	119.5°
C3	C4	C10	121.2°	119.9°
C3	C4	H4	117.6°	120.0°
C10	C4	H4	121.2°	120.1°
C4	C10	C5	123.6°	121.1°
C4	C10	C9	119.9°	119.5°
C6	C5	C10	122.6°	119.7°
C6	C5	S5	120.0°	120.1°
C5	C6	C7	119.8°	121.0°
C5	C6	H6	118.7°	119.5°
C10	C5	S5	117.5°	120.2°
C5	C10	C9	116.5°	119.4°
C5	S5	O51	106.7°	107.4°
C5	S5	O52	111.0°	105.7°
C5	S5	O53	104.9°	105.8°
C7	C6	H6	121.5°	119.5°
C6	C7	C8	120.6°	121.0°
C6	C7	H7	121.2°	119.6°
C8	C7	H7	118.3°	119.5°
C7	C8	C9	119.2°	119.7°
C7	C8	H8	118.2°	120.1°
C9	C8	H8	122.6°	120.2°
C8	C9	C10	121.4°	119.3°
O11	S1	O12	108.9°	105.7°
O11	S1	O13	107.1°	105.8°
S1	O11	HXT1	106.3°	106.9°
O12	S1	O13	117.5°	125.3°
C21	N2	HN2	116.9°	120.0°
N2	C21	O2	121.9°	120.0°
N2	C21	C22	117.0°	120.1°
O2	C21	C22	121.1°	119.9°
C21	C22	H221	117.0°	109.5°
C21	C22	H222	109.5°	109.4°
C21	C22	H223	109.5°	109.5°
H221	C22	H222	109.6°	109.4°
H221	C22	H223	109.5°	109.6°
H222	C22	H223	100.6°	109.4°
O51	S5	O52	110.1°	105.7°
O51	S5	O53	110.7°	105.8°
S5	O51	HXT2	106.7°	106.8°
O52	S5	O53	113.1°	125.3°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C9	S1	179.9°	179.5°
C1	C2	C3	N2	180.0°	179.7°
C1	C2	C3	C4	0.0°	0.3°
C1	C2	C3	H3	180.0°	179.7°
C2	C1	C9	C8	180.0°	179.7°
C2	C1	C9	C10	0.1°	0.5°
C2	C1	S1	O11	3.8°	97.2°
C2	C1	S1	O12	123.0°	150.2°
C2	C1	S1	O13	108.9°	15.4°
C1	C2	N2	C21	151.3°	136.3°
C1	C2	N2	HN2	28.7°	43.8°
C9	C1	C2	C3	0.1°	0.5°
C9	C1	C2	N2	180.0°	179.8°
C1	C9	C10	C4	0.1°	0.3°
C1	C9	C10	C5	180.0°	179.7°
C1	C9	C8	C7	180.0°	179.7°
C1	C9	C8	C10	179.9°	179.7°
C1	C9	C8	H8	0.1°	0.2°
C9	C1	S1	O11	176.3°	82.3°
C9	C1	S1	O12	57.1°	30.3°
C9	C1	S1	O13	71.0°	165.1°
S1	C1	C2	C3	180.0°	180.0°
S1	C1	C2	N2	0.0°	0.3°
S1	C1	C9	C8	0.1°	0.3°
S1	C1	C9	C10	180.0°	180.0°
C1	S1	O11	O12	121.7°	112.6°
C1	S1	O11	O13	110.4°	112.6°
C1	S1	O12	O13	120.4°	123.2°
C1	S1	O11	HXT1	180.0°	179.9°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	C10	0.0°	0.0°
C2	C3	C4	H4	180.0°	180.0°
C3	C2	N2	C21	28.8°	43.4°
C3	C2	N2	HN2	151.3°	136.5°
N2	C2	C3	C4	180.0°	179.9°
N2	C2	C3	H3	0.0°	0.0°
C2	N2	C21	HN2	180.0°	179.9°
C2	N2	C21	O2	5.8°	4.7°
C2	N2	C21	C22	173.3°	175.4°
C3	C4	C10	H4	180.0°	180.0°
C3	C4	C10	C5	180.0°	180.0°
C3	C4	C10	C9	0.0°	0.0°
H3	C3	C4	C10	180.0°	180.0°
H3	C3	C4	H4	0.0°	0.0°
C4	C10	C5	C6	180.0°	180.0°
C4	C10	C5	C9	180.0°	180.0°
C4	C10	C5	S5	0.0°	0.0°
C4	C10	C9	C8	180.0°	180.0°
H4	C4	C10	C5	0.0°	0.0°
H4	C4	C10	C9	180.0°	180.0°
C6	C5	C10	S5	180.0°	180.0°
C5	C6	C7	H6	180.0°	180.0°
C5	C6	C7	C8	0.0°	0.1°
C5	C6	C7	H7	180.0°	180.0°
C6	C5	C10	C9	0.0°	0.0°
C6	C5	S5	O51	2.0°	98.4°
C6	C5	S5	O52	118.0°	149.1°
C6	C5	S5	O53	119.5°	14.3°
C10	C5	C6	C7	0.0°	0.1°
C10	C5	C6	H6	180.0°	179.9°
C5	C10	C9	C8	0.1°	0.0°
C10	C5	S5	O51	178.0°	81.6°
C10	C5	S5	O52	62.0°	30.9°
C10	C5	S5	O53	60.5°	165.7°
S5	C5	C6	C7	180.0°	179.9°
S5	C5	C6	H6	0.0°	0.1°
S5	C5	C10	C9	180.0°	180.0°
C5	S5	O51	O52	120.6°	112.6°
C5	S5	O51	O53	113.6°	112.7°
C5	S5	O52	O53	117.7°	123.2°
C5	S5	O51	HXT2	180.0°	180.0°
C6	C7	C8	H7	180.0°	179.9°
C6	C7	C8	C9	0.0°	0.0°
C6	C7	C8	H8	180.0°	179.9°
H6	C6	C7	C8	180.0°	179.9°
H6	C6	C7	H7	0.0°	0.0°
C7	C8	C9	H8	180.0°	180.0°
C7	C8	C9	C10	0.1°	0.0°
H7	C7	C8	C9	180.0°	180.0°
H7	C7	C8	H8	0.0°	0.0°
H8	C8	C9	C10	180.0°	180.0°
O11	S1	O12	O13	121.8°	123.1°
O12	S1	O11	HXT1	58.4°	67.4°
O13	S1	O11	HXT1	69.6°	67.3°
N2	C21	O2	C22	179.0°	179.9°
N2	C21	C22	H221	179.9°	180.0°
N2	C21	C22	H222	54.7°	60.1°
N2	C21	C22	H223	54.7°	59.9°
HN2	N2	C21	O2	174.2°	175.4°
HN2	N2	C21	C22	6.7°	4.5°
O2	C21	C22	H221	0.9°	0.1°
O2	C21	C22	H222	126.3°	120.0°
O2	C21	C22	H223	124.4°	120.1°
C21	C22	H221	H222	125.4°	119.9°
C21	C22	H221	H223	125.2°	120.1°
C21	C22	H222	H223	115.2°	120.0°
H221	C22	H222	H223	115.2°	120.0°
O51	S5	O52	O53	124.4°	123.1°
O52	S5	O51	HXT2	59.4°	67.4°
O53	S5	O51	HXT2	66.4°	67.3°

Definition date:	1999-11-27
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1C5C