UNE

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C05	O01	sing	1.35Å	1.38Å	Aromatic
O01	C02	sing	1.35Å	1.36Å	Aromatic
C02	C13	sing	1.47Å	1.46Å
C02	C03	doub	1.36Å	1.38Å	Aromatic
C04	C03	sing	1.46Å	1.41Å	Aromatic
C03	H03	sing	1.08Å	1.08Å
C05	C04	sing	1.41Å	1.37Å	Aromatic
C04	C09	doub	1.40Å	1.48Å	Aromatic
C06	C05	doub	1.40Å	1.39Å	Aromatic
O11	C06	sing	1.36Å	1.37Å
C06	C07	sing	1.38Å	1.39Å	Aromatic
C07	C08	doub	1.39Å	1.41Å	Aromatic
C07	H07	sing	1.08Å	1.08Å
BR10	C08	sing	1.89Å	1.91Å
C08	C09	sing	1.37Å	1.36Å	Aromatic
C09	H09	sing	1.08Å	1.08Å
C12	O11	sing	1.43Å	1.39Å
C12	H12	sing	1.09Å	1.10Å
C12	H12A	sing	1.09Å	1.10Å
C12	H12B	sing	1.09Å	1.10Å
O14	C13	doub	1.22Å	1.23Å
C13	O15	sing	1.35Å	1.36Å
O15	HO15	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C05	O01	C02	107.6°	110.8°
O01	C05	C04	108.4°	107.6°
O01	C05	C06	127.2°	133.2°
O01	C02	C13	120.4°	125.1°
O01	C02	C03	110.1°	109.7°
C13	C02	C03	129.5°	125.1°
C02	C13	O14	116.9°	120.0°
C02	C13	O15	117.7°	120.0°
C02	C03	C04	105.9°	106.1°
C02	C03	H03	127.0°	127.0°
C04	C03	H03	127.1°	126.9°
C03	C04	C05	108.0°	105.7°
C03	C04	C09	131.8°	134.2°
C05	C04	C09	120.2°	120.1°
C04	C05	C06	124.4°	119.1°
C04	C09	C08	112.7°	119.8°
C04	C09	H09	123.7°	120.1°
C05	C06	O11	123.1°	120.1°
C05	C06	C07	116.8°	119.8°
O11	C06	C07	120.0°	120.1°
C06	O11	C12	119.1°	117.0°
C06	C07	C08	118.6°	120.7°
C06	C07	H07	120.7°	119.7°
C08	C07	H07	120.7°	119.7°
C07	C08	BR10	109.0°	119.7°
C07	C08	C09	127.3°	120.5°
BR10	C08	C09	123.7°	119.8°
C08	C09	H09	123.6°	120.1°
O11	C12	H12	109.5°	109.4°
O11	C12	H12A	109.4°	109.5°
O11	C12	H12B	109.5°	109.5°
H12	C12	H12A	109.5°	109.5°
H12	C12	H12B	109.4°	109.4°
H12A	C12	H12B	109.5°	109.5°
O14	C13	O15	125.4°	120.0°
C13	O15	HO15	109.5°	117.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C05	O01	C02	C13	179.3°	180.0°
C05	O01	C02	C03	1.3°	0.0°
O01	C05	C04	C03	0.4°	0.0°
O01	C05	C04	C06	179.5°	180.0°
O01	C05	C04	C09	179.1°	179.9°
O01	C05	C06	O11	0.2°	0.0°
O01	C05	C06	C07	177.9°	180.0°
O01	C02	C13	C03	179.3°	179.9°
O01	C02	C03	C04	1.1°	0.0°
O01	C02	C03	H03	178.9°	179.9°
C02	O01	C05	C04	1.1°	0.0°
C02	O01	C05	C06	179.4°	180.0°
O01	C02	C13	O14	1.0°	179.9°
O01	C02	C13	O15	179.0°	0.0°
C13	C02	C03	C04	179.6°	180.0°
C13	C02	C03	H03	0.4°	0.1°
C02	C13	O14	O15	179.9°	179.9°
C02	C13	O15	HO15	179.9°	179.9°
C02	C03	C04	H03	180.0°	179.9°
C02	C03	C04	C05	0.4°	0.0°
C02	C03	C04	C09	179.8°	179.9°
C03	C02	C13	O14	178.3°	0.1°
C03	C02	C13	O15	1.7°	179.9°
C03	C04	C05	C09	179.5°	179.9°
C03	C04	C05	C06	179.9°	180.0°
C03	C04	C09	C08	179.2°	180.0°
C03	C04	C09	H09	0.8°	0.1°
H03	C03	C04	C05	179.6°	179.9°
H03	C03	C04	C09	0.2°	0.0°
C04	C05	C06	O11	179.7°	180.0°
C04	C05	C06	C07	1.5°	0.0°
C05	C04	C09	C08	0.1°	0.1°
C05	C04	C09	H09	179.9°	180.0°
C09	C04	C05	C06	0.5°	0.1°
C04	C09	C08	C07	0.4°	0.0°
C04	C09	C08	BR10	178.0°	180.0°
C04	C09	C08	H09	180.0°	180.0°
C05	C06	O11	C07	178.1°	180.0°
C05	C06	C07	C08	1.9°	0.0°
C05	C06	C07	H07	178.1°	180.0°
C05	C06	O11	C12	169.1°	180.0°
O11	C06	C07	C08	179.9°	180.0°
O11	C06	C07	H07	0.1°	0.0°
C06	O11	C12	H12	180.0°	60.1°
C06	O11	C12	H12A	60.0°	59.9°
C06	O11	C12	H12B	60.0°	180.0°
C06	C07	C08	H07	180.0°	180.0°
C06	C07	C08	BR10	177.1°	180.0°
C06	C07	C08	C09	1.5°	0.0°
C07	C06	O11	C12	12.8°	0.0°
C07	C08	BR10	C09	178.7°	180.0°
C07	C08	C09	H09	179.6°	180.0°
H07	C07	C08	BR10	2.9°	0.0°
H07	C07	C08	C09	178.5°	180.0°
BR10	C08	C09	H09	2.0°	0.0°
O11	C12	H12	H12A	120.0°	120.0°
O11	C12	H12	H12B	120.0°	119.9°
O11	C12	H12A	H12B	120.0°	120.0°
H12	C12	H12A	H12B	120.0°	120.0°
O14	C13	O15	HO15	0.0°	0.0°

Definition date:	2011-03-08
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3R01