PCB

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.39Å	1.40Å	Aromatic
C1	C6	sing	1.39Å	1.40Å	Aromatic
C1	C1'	sing	1.48Å	1.40Å	Aromatic
C2	CL2	sing	1.74Å	1.74Å
C2	C3	sing	1.38Å	1.40Å	Aromatic
C3	C4	doub	1.38Å	1.40Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
C4	C5	sing	1.38Å	1.40Å	Aromatic
C4	S	sing	1.76Å	1.77Å
C5	CL5	sing	1.74Å	1.74Å
C5	C6	doub	1.38Å	1.40Å	Aromatic
C6	H6	sing	1.08Å	1.08Å
S	O1	doub	1.42Å	1.44Å
S	O2	doub	1.42Å	1.44Å
S	CM	sing	1.81Å	1.81Å
CM	HM1	sing	1.09Å	1.08Å
CM	HM2	sing	1.09Å	1.08Å
CM	HM3	sing	1.09Å	1.08Å
C1'	C2'	doub	1.39Å	1.40Å	Aromatic
C1'	C6'	sing	1.39Å	1.40Å	Aromatic
C2'	CL2'	sing	1.74Å	1.74Å
C2'	C3'	sing	1.38Å	1.40Å	Aromatic
C3'	C4'	doub	1.38Å	1.40Å	Aromatic
C3'	H3'	sing	1.08Å	1.08Å
C4'	C5'	sing	1.38Å	1.40Å	Aromatic
C4'	S'	sing	1.76Å	1.77Å
C5'	CL5'	sing	1.74Å	1.74Å
C5'	C6'	doub	1.38Å	1.40Å	Aromatic
C6'	H6'	sing	1.08Å	1.08Å
S'	O1'	doub	1.42Å	1.44Å
S'	O2'	doub	1.42Å	1.44Å
S'	CM'	sing	1.81Å	1.81Å
CM'	HM'1	sing	1.09Å	1.08Å
CM'	HM'2	sing	1.09Å	1.08Å
CM'	HM'3	sing	1.09Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	120.0°	119.8°
C2	C1	C1'	120.0°	120.1°
C1	C2	CL2	120.0°	120.1°
C1	C2	C3	120.0°	119.9°
C6	C1	C1'	120.0°	120.2°
C1	C6	C5	120.0°	119.9°
C1	C6	H6	120.0°	120.0°
C1	C1'	C2'	120.1°	120.1°
C1	C1'	C6'	120.0°	120.1°
CL2	C2	C3	120.0°	120.0°
C2	C3	C4	120.1°	120.1°
C2	C3	H3	120.0°	120.0°
C4	C3	H3	119.9°	119.9°
C3	C4	C5	119.9°	120.2°
C3	C4	S	119.9°	119.9°
C5	C4	S	120.2°	119.9°
C4	C5	CL5	120.1°	119.9°
C4	C5	C6	120.0°	120.1°
C4	S	O1	108.4°	102.8°
C4	S	O2	108.1°	102.8°
C4	S	CM	104.0°	103.2°
CL5	C5	C6	119.9°	119.9°
C5	C6	H6	119.9°	120.0°
O1	S	O2	118.4°	122.0°
O1	S	CM	108.7°	111.6°
O2	S	CM	108.3°	111.6°
S	CM	HM1	109.7°	109.5°
S	CM	HM2	109.7°	109.5°
S	CM	HM3	109.2°	109.4°
HM1	CM	HM2	109.3°	109.5°
HM1	CM	HM3	109.3°	109.5°
HM2	CM	HM3	109.6°	109.5°
C2'	C1'	C6'	120.0°	119.8°
C1'	C2'	CL2'	120.0°	120.1°
C1'	C2'	C3'	120.0°	119.8°
C1'	C6'	C5'	120.0°	119.8°
C1'	C6'	H6'	120.0°	120.1°
CL2'	C2'	C3'	120.0°	120.1°
C2'	C3'	C4'	120.1°	120.1°
C2'	C3'	H3'	120.0°	119.9°
C4'	C3'	H3'	120.0°	120.0°
C3'	C4'	C5'	119.9°	120.2°
C3'	C4'	S'	119.9°	119.9°
C5'	C4'	S'	120.2°	119.9°
C4'	C5'	CL5'	120.1°	119.9°
C4'	C5'	C6'	120.0°	120.2°
C4'	S'	O1'	108.4°	102.8°
C4'	S'	O2'	108.2°	102.8°
C4'	S'	CM'	104.0°	103.2°
CL5'	C5'	C6'	119.9°	119.9°
C5'	C6'	H6'	119.9°	120.1°
O1'	S'	O2'	118.3°	122.0°
O1'	S'	CM'	108.7°	111.6°
O2'	S'	CM'	108.3°	111.6°
S'	CM'	HM'1	109.6°	109.5°
S'	CM'	HM'2	109.7°	109.5°
S'	CM'	HM'3	109.2°	109.5°
HM'1	CM'	HM'2	109.4°	109.5°
HM'1	CM'	HM'3	109.3°	109.4°
HM'2	CM'	HM'3	109.6°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	C1'	180.0°	179.9°
C1	C2	CL2	C3	179.9°	180.0°
C1	C2	C3	C4	0.0°	0.1°
C1	C2	C3	H3	180.0°	180.0°
C2	C1	C6	C5	0.0°	0.3°
C2	C1	C6	H6	180.0°	180.0°
C2	C1	C1'	C2'	76.4°	59.8°
C2	C1	C1'	C6'	103.6°	120.0°
C6	C1	C2	CL2	179.9°	180.0°
C6	C1	C2	C3	0.0°	0.1°
C1	C6	C5	C4	0.1°	0.5°
C1	C6	C5	CL5	180.0°	179.9°
C1	C6	C5	H6	179.9°	179.8°
C6	C1	C1'	C2'	103.6°	120.3°
C6	C1	C1'	C6'	76.4°	59.9°
C1'	C1	C2	CL2	0.1°	0.1°
C1'	C1	C2	C3	180.0°	180.0°
C1'	C1	C6	C5	180.0°	179.8°
C1'	C1	C6	H6	0.1°	0.1°
C1	C1'	C2'	C6'	180.0°	179.8°
C1	C1'	C2'	CL2'	0.0°	0.3°
C1	C1'	C2'	C3'	179.9°	179.7°
C1	C1'	C6'	C5'	179.9°	180.0°
C1	C1'	C6'	H6'	0.0°	0.0°
CL2	C2	C3	C4	179.9°	180.0°
CL2	C2	C3	H3	0.1°	0.1°
C2	C3	C4	H3	180.0°	179.9°
C2	C3	C4	C5	0.0°	0.3°
C2	C3	C4	S	180.0°	180.0°
C3	C4	C5	S	179.9°	179.7°
C3	C4	C5	CL5	180.0°	179.9°
C3	C4	C5	C6	0.1°	0.5°
C3	C4	S	O1	148.0°	3.8°
C3	C4	S	O2	18.5°	123.8°
C3	C4	S	CM	96.5°	120.0°
H3	C3	C4	C5	179.9°	179.8°
H3	C3	C4	S	0.0°	0.1°
C4	C5	CL5	C6	179.9°	179.6°
C4	C5	C6	H6	180.0°	179.8°
C5	C4	S	O1	31.9°	176.5°
C5	C4	S	O2	161.4°	56.0°
C5	C4	S	CM	83.6°	60.2°
S	C4	C5	CL5	0.1°	0.2°
S	C4	C5	C6	180.0°	179.8°
C4	S	O1	O2	123.6°	114.3°
C4	S	O1	CM	112.4°	110.0°
C4	S	O2	CM	112.1°	110.0°
C4	S	CM	HM1	36.6°	180.0°
C4	S	CM	HM2	156.6°	60.0°
C4	S	CM	HM3	83.2°	60.0°
CL5	C5	C6	H6	0.1°	0.2°
O1	S	O2	CM	124.2°	135.8°
O1	S	CM	HM1	78.8°	70.2°
O1	S	CM	HM2	41.3°	49.7°
O1	S	CM	HM3	161.4°	169.7°
O2	S	CM	HM1	151.4°	70.3°
O2	S	CM	HM2	88.5°	169.8°
O2	S	CM	HM3	31.6°	49.8°
S	CM	HM1	HM2	120.3°	120.0°
S	CM	HM1	HM3	119.7°	120.0°
S	CM	HM2	HM3	119.9°	120.0°
HM1	CM	HM2	HM3	119.8°	120.0°
C1'	C2'	CL2'	C3'	179.9°	179.5°
C1'	C2'	C3'	C4'	0.1°	0.5°
C1'	C2'	C3'	H3'	180.0°	179.7°
C2'	C1'	C6'	C5'	0.1°	0.3°
C2'	C1'	C6'	H6'	180.0°	179.8°
C6'	C1'	C2'	CL2'	180.0°	180.0°
C6'	C1'	C2'	C3'	0.1°	0.5°
C1'	C6'	C5'	C4'	0.0°	0.0°
C1'	C6'	C5'	CL5'	180.0°	180.0°
C1'	C6'	C5'	H6'	179.9°	180.0°
CL2'	C2'	C3'	C4'	180.0°	180.0°
CL2'	C2'	C3'	H3'	0.1°	0.2°
C2'	C3'	C4'	H3'	179.9°	179.8°
C2'	C3'	C4'	C5'	0.0°	0.3°
C2'	C3'	C4'	S'	179.9°	179.8°
C3'	C4'	C5'	S'	180.0°	179.9°
C3'	C4'	C5'	CL5'	180.0°	180.0°
C3'	C4'	C5'	C6'	0.0°	0.1°
C3'	C4'	S'	O1'	148.0°	123.8°
C3'	C4'	S'	O2'	18.5°	3.8°
C3'	C4'	S'	CM'	96.5°	120.0°
H3'	C3'	C4'	C5'	179.9°	179.9°
H3'	C3'	C4'	S'	0.0°	0.0°
C4'	C5'	CL5'	C6'	180.0°	179.9°
C4'	C5'	C6'	H6'	179.9°	180.0°
C5'	C4'	S'	O1'	32.0°	56.2°
C5'	C4'	S'	O2'	161.4°	176.2°
C5'	C4'	S'	CM'	83.6°	60.0°
S'	C4'	C5'	CL5'	0.0°	0.1°
S'	C4'	C5'	C6'	180.0°	180.0°
C4'	S'	O1'	O2'	123.5°	114.3°
C4'	S'	O1'	CM'	112.4°	110.0°
C4'	S'	O2'	CM'	112.1°	110.0°
C4'	S'	CM'	HM'1	36.5°	180.0°
C4'	S'	CM'	HM'2	156.6°	60.0°
C4'	S'	CM'	HM'3	83.3°	60.0°
CL5'	C5'	C6'	H6'	0.1°	0.1°
O1'	S'	O2'	CM'	124.2°	135.7°
O1'	S'	CM'	HM'1	78.8°	70.2°
O1'	S'	CM'	HM'2	41.2°	169.8°
O1'	S'	CM'	HM'3	161.4°	49.8°
O2'	S'	CM'	HM'1	151.4°	70.3°
O2'	S'	CM'	HM'2	88.5°	49.8°
O2'	S'	CM'	HM'3	31.6°	169.8°
S'	CM'	HM'1	HM'2	120.3°	120.0°
S'	CM'	HM'1	HM'3	119.7°	120.0°
S'	CM'	HM'2	HM'3	119.9°	120.0°
HM'1	CM'	HM'2	HM'3	119.8°	120.0°

Definition date:	1999-07-08
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1UTR