TIL

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2A	CGA	sing	0.00Å	1.25Å
O2A	H2A	sing	0.00Å	0.95Å
CGA	O1A	doub	0.00Å	1.25Å
CGA	CBA	sing	0.00Å	1.52Å
CBA	CAA	sing	0.00Å	1.52Å
CBA	HBA1	sing	0.00Å	1.10Å
CBA	HBA2	sing	0.00Å	1.10Å
CAA	CC5	sing	0.00Å	1.51Å
CAA	HAA1	sing	0.00Å	1.10Å
CAA	HAA2	sing	0.00Å	1.10Å
CC5	CC4	sing	0.00Å	1.40Å	Aromatic
CC5	CC6	doub	0.00Å	1.40Å	Aromatic
CC6	CC1	sing	0.00Å	1.39Å	Aromatic
CC6	HC6	sing	0.00Å	1.08Å
CC1	CC2	doub	0.00Å	1.36Å	Aromatic
CC1	OA	sing	0.00Å	1.37Å
CC2	CC3	sing	0.00Å	1.41Å	Aromatic
CC2	NB	sing	0.00Å	1.38Å
CC3	CC4	doub	0.00Å	1.41Å	Aromatic
CC3	HC3	sing	0.00Å	1.08Å
CC4	HC4	sing	0.00Å	1.08Å
OA	CR	sing	0.00Å	1.86Å
CR	OB	sing	0.00Å	1.84Å
CR	NB	sing	0.00Å	1.86Å
NB	CB	doub	0.00Å	1.27Å
OB	CB2	sing	0.00Å	1.36Å
CB2	CB3	doub	0.00Å	1.40Å	Aromatic
CB2	CB1	sing	0.00Å	1.39Å	Aromatic
CB1	CB6	doub	0.00Å	1.41Å	Aromatic
CB1	CB	sing	0.00Å	1.47Å
CB	HB	sing	0.00Å	1.08Å
CB3	CB4	sing	0.00Å	1.40Å	Aromatic
CB3	HB3	sing	0.00Å	1.08Å
CB4	CB5	doub	0.00Å	1.40Å	Aromatic
CB4	HB4	sing	0.00Å	1.08Å
CB5	CB6	sing	0.00Å	1.40Å	Aromatic
CB5	HB5	sing	0.00Å	1.08Å
CB6	HB6	sing	0.00Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CGA	O2A	H2A	109.5°	90.0°
O2A	CGA	O1A	121.0°	90.0°
O2A	CGA	CBA	120.0°	90.0°
O1A	CGA	CBA	119.0°	90.0°
CGA	CBA	CAA	107.7°	90.0°
CGA	CBA	HBA1	110.1°	90.0°
CGA	CBA	HBA2	110.5°	90.0°
CAA	CBA	HBA1	110.0°	90.0°
CAA	CBA	HBA2	110.4°	90.0°
CBA	CAA	CC5	112.8°	90.0°
CBA	CAA	HAA1	108.4°	90.0°
CBA	CAA	HAA2	107.6°	90.0°
HBA1	CBA	HBA2	108.1°	90.0°
CC5	CAA	HAA1	108.4°	90.0°
CC5	CAA	HAA2	107.6°	90.0°
CAA	CC5	CC4	120.3°	90.0°
CAA	CC5	CC6	118.8°	90.0°
HAA1	CAA	HAA2	112.1°	90.0°
CC4	CC5	CC6	120.9°	90.0°
CC5	CC4	CC3	119.3°	90.0°
CC5	CC4	HC4	120.3°	90.0°
CC5	CC6	CC1	118.7°	90.0°
CC5	CC6	HC6	120.6°	90.0°
CC1	CC6	HC6	120.7°	90.0°
CC6	CC1	CC2	121.7°	90.0°
CC6	CC1	OA	126.8°	90.0°
CC2	CC1	OA	111.5°	90.0°
CC1	CC2	CC3	120.7°	90.0°
CC1	CC2	NB	110.8°	90.0°
CC1	OA	CR	117.7°	90.0°
CC3	CC2	NB	128.4°	90.0°
CC2	CC3	CC4	118.7°	90.0°
CC2	CC3	HC3	120.7°	90.0°
CC2	NB	CR	117.3°	90.0°
CC2	NB	CB	115.0°	90.0°
CC4	CC3	HC3	120.7°	90.0°
CC3	CC4	HC4	120.4°	90.0°
OA	CR	OB	169.0°	90.0°
OA	CR	NB	78.5°	90.0°
OB	CR	NB	92.1°	90.0°
CR	OB	CB2	129.2°	90.0°
CR	NB	CB	127.7°	90.0°
NB	CB	CB1	125.9°	90.0°
NB	CB	HB	117.1°	90.0°
OB	CB2	CB3	119.1°	90.0°
OB	CB2	CB1	122.1°	90.0°
CB3	CB2	CB1	118.8°	90.0°
CB2	CB3	CB4	121.1°	90.0°
CB2	CB3	HB3	119.5°	90.0°
CB2	CB1	CB6	120.9°	90.0°
CB2	CB1	CB	120.2°	90.0°
CB6	CB1	CB	118.9°	90.0°
CB1	CB6	CB5	119.6°	90.0°
CB1	CB6	HB6	120.2°	90.0°
CB1	CB	HB	117.0°	90.0°
CB4	CB3	HB3	119.4°	90.0°
CB3	CB4	CB5	119.8°	90.0°
CB3	CB4	HB4	120.1°	90.0°
CB5	CB4	HB4	120.1°	90.0°
CB4	CB5	CB6	119.8°	90.0°
CB4	CB5	HB5	120.1°	90.0°
CB6	CB5	HB5	120.1°	90.0°
CB5	CB6	HB6	120.2°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2A	CGA	O1A	CBA	179.1°	90.0°
O2A	CGA	CBA	CAA	126.3°	90.0°
O2A	CGA	CBA	HBA1	113.7°	90.0°
O2A	CGA	CBA	HBA2	5.6°	90.0°
H2A	O2A	CGA	O1A	0.0°	90.0°
H2A	O2A	CGA	CBA	179.1°	90.0°
O1A	CGA	CBA	CAA	52.9°	90.0°
O1A	CGA	CBA	HBA1	67.1°	90.0°
O1A	CGA	CBA	HBA2	173.5°	90.0°
CGA	CBA	CAA	HBA1	120.0°	90.0°
CGA	CBA	CAA	HBA2	120.7°	90.0°
CGA	CBA	HBA1	HBA2	120.8°	90.0°
CGA	CBA	CAA	CC5	177.1°	90.0°
CGA	CBA	CAA	HAA1	57.1°	90.0°
CGA	CBA	CAA	HAA2	64.4°	90.0°
CAA	CBA	HBA1	HBA2	120.7°	90.0°
CBA	CAA	CC5	HAA1	120.0°	90.0°
CBA	CAA	CC5	HAA2	118.6°	90.0°
CBA	CAA	HAA1	HAA2	118.7°	90.0°
CBA	CAA	CC5	CC4	96.6°	90.0°
CBA	CAA	CC5	CC6	84.7°	90.0°
HBA1	CBA	CAA	CC5	62.9°	90.0°
HBA1	CBA	CAA	HAA1	177.1°	90.0°
HBA1	CBA	CAA	HAA2	55.6°	90.0°
HBA2	CBA	CAA	CC5	56.4°	90.0°
HBA2	CBA	CAA	HAA1	63.6°	90.0°
HBA2	CBA	CAA	HAA2	174.9°	90.0°
CC5	CAA	HAA1	HAA2	118.6°	90.0°
CAA	CC5	CC4	CC6	178.6°	90.0°
CAA	CC5	CC6	CC1	179.2°	90.0°
CAA	CC5	CC6	HC6	0.8°	90.0°
CAA	CC5	CC4	CC3	179.9°	90.0°
CAA	CC5	CC4	HC4	0.1°	90.0°
HAA1	CAA	CC5	CC4	23.3°	90.0°
HAA1	CAA	CC5	CC6	155.3°	90.0°
HAA2	CAA	CC5	CC4	144.8°	90.0°
HAA2	CAA	CC5	CC6	33.8°	90.0°
CC4	CC5	CC6	CC1	0.6°	90.0°
CC4	CC5	CC6	HC6	179.4°	90.0°
CC5	CC4	CC3	CC2	2.2°	90.0°
CC5	CC4	CC3	HC4	180.0°	90.0°
CC5	CC4	CC3	HC3	177.8°	90.0°
CC5	CC6	CC1	HC6	180.0°	90.0°
CC5	CC6	CC1	CC2	0.5°	90.0°
CC5	CC6	CC1	OA	178.9°	90.0°
CC6	CC5	CC4	CC3	1.5°	90.0°
CC6	CC5	CC4	HC4	178.5°	90.0°
CC6	CC1	CC2	OA	179.5°	90.0°
CC6	CC1	CC2	CC3	1.4°	90.0°
CC6	CC1	CC2	NB	179.6°	90.0°
CC6	CC1	OA	CR	164.5°	90.0°
HC6	CC6	CC1	CC2	179.5°	90.0°
HC6	CC6	CC1	OA	1.1°	90.0°
CC1	CC2	CC3	NB	178.0°	90.0°
CC1	CC2	CC3	CC4	2.2°	90.0°
CC1	CC2	CC3	HC3	177.8°	90.0°
CC2	CC1	OA	CR	15.0°	90.0°
CC1	CC2	NB	CR	15.0°	90.0°
CC1	CC2	NB	CB	162.1°	90.0°
OA	CC1	CC2	CC3	178.2°	90.0°
OA	CC1	CC2	NB	0.1°	90.0°
CC1	OA	CR	OB	49.8°	90.0°
CC1	OA	CR	NB	18.2°	90.0°
CC2	CC3	CC4	HC3	180.0°	90.0°
CC2	CC3	CC4	HC4	177.8°	90.0°
CC3	CC2	NB	CR	163.1°	90.0°
CC3	CC2	NB	CB	19.8°	90.0°
NB	CC2	CC3	CC4	179.9°	90.0°
NB	CC2	CC3	HC3	0.1°	90.0°
CC2	NB	CR	OA	18.2°	90.0°
CC2	NB	CR	OB	167.6°	90.0°
CC2	NB	CR	CB	176.7°	90.0°
CC2	NB	CB	CB1	174.4°	90.0°
CC2	NB	CB	HB	5.6°	90.0°
HC3	CC3	CC4	HC4	2.2°	90.0°
OA	CR	OB	NB	31.0°	90.0°
OA	CR	NB	CB	158.5°	90.0°
OA	CR	OB	CB2	12.2°	90.0°
OB	CR	NB	CB	15.7°	90.0°
CR	OB	CB2	CB3	167.0°	90.0°
CR	OB	CB2	CB1	14.5°	90.0°
NB	CR	OB	CB2	18.7°	90.0°
CR	NB	CB	CB1	8.8°	90.0°
CR	NB	CB	HB	171.2°	90.0°
NB	CB	CB1	CB2	1.7°	90.0°
NB	CB	CB1	CB6	177.1°	90.0°
NB	CB	CB1	HB	180.0°	90.0°
OB	CB2	CB3	CB1	178.6°	90.0°
OB	CB2	CB1	CB6	179.8°	90.0°
OB	CB2	CB1	CB	0.9°	90.0°
OB	CB2	CB3	CB4	179.9°	90.0°
OB	CB2	CB3	HB3	0.1°	90.0°
CB3	CB2	CB1	CB6	1.7°	90.0°
CB3	CB2	CB1	CB	179.5°	90.0°
CB2	CB3	CB4	HB3	180.0°	90.0°
CB2	CB3	CB4	CB5	0.5°	90.0°
CB2	CB3	CB4	HB4	179.5°	90.0°
CB2	CB1	CB6	CB	178.9°	90.0°
CB2	CB1	CB	HB	178.2°	90.0°
CB1	CB2	CB3	CB4	1.2°	90.0°
CB1	CB2	CB3	HB3	178.8°	90.0°
CB2	CB1	CB6	CB5	1.4°	90.0°
CB2	CB1	CB6	HB6	178.6°	90.0°
CB6	CB1	CB	HB	2.9°	90.0°
CB1	CB6	CB5	CB4	0.6°	90.0°
CB1	CB6	CB5	HB6	180.0°	90.0°
CB1	CB6	CB5	HB5	179.4°	90.0°
CB	CB1	CB6	CB5	179.7°	90.0°
CB	CB1	CB6	HB6	0.3°	90.0°
CB3	CB4	CB5	HB4	180.0°	90.0°
CB3	CB4	CB5	CB6	0.2°	90.0°
CB3	CB4	CB5	HB5	179.8°	90.0°
HB3	CB3	CB4	CB5	179.5°	90.0°
HB3	CB3	CB4	HB4	0.5°	90.0°
CB4	CB5	CB6	HB5	180.0°	90.0°
CB4	CB5	CB6	HB6	179.4°	90.0°
HB4	CB4	CB5	CB6	179.8°	90.0°
HB4	CB4	CB5	HB5	0.2°	90.0°
HB5	CB5	CB6	HB6	0.7°	90.0°

Definition date:	2007-08-10
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	2Z68