53E

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C01	O10	sing	1.43Å	1.36Å
C01	C02	sing	1.53Å	1.52Å
C08	C07	doub	1.38Å	1.41Å	Aromatic
C08	C09	sing	1.39Å	1.37Å	Aromatic
O10	C09	sing	1.36Å	1.36Å
C07	C06	sing	1.38Å	1.41Å	Aromatic
C09	C04	doub	1.39Å	1.38Å	Aromatic
C06	C05	doub	1.40Å	1.35Å	Aromatic
C04	C05	sing	1.40Å	1.46Å	Aromatic
C04	O03	sing	1.36Å	1.43Å
O13	C11	doub	1.22Å	1.37Å
C02	O03	sing	1.43Å	1.41Å
C05	C11	sing	1.47Å	1.56Å
C11	O12	sing	1.35Å	1.22Å
C01	H1	sing	1.09Å	1.10Å
C01	H2	sing	1.09Å	1.10Å
C02	H3	sing	1.09Å	1.10Å
C02	H4	sing	1.09Å	1.10Å
C06	H5	sing	1.08Å	1.08Å
C07	H6	sing	1.08Å	1.08Å
C08	H7	sing	1.08Å	1.08Å
O12	H8	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O10	C01	C02	112.3°	108.3°
C01	O10	C09	114.3°	116.6°
O10	C01	H1	108.8°	109.8°
O10	C01	H2	108.8°	109.7°
C01	C02	O03	114.1°	108.2°
C02	C01	H1	108.7°	109.7°
C02	C01	H2	108.8°	109.6°
C01	C02	H3	108.3°	109.7°
C01	C02	H4	108.3°	109.7°
C07	C08	C09	120.0°	120.4°
C08	C07	C06	120.0°	120.4°
C08	C07	H6	120.0°	119.8°
C07	C08	H7	120.0°	119.8°
C08	C09	O10	116.9°	119.4°
C08	C09	C04	120.7°	119.9°
C09	C08	H7	120.0°	119.8°
O10	C09	C04	122.4°	120.7°
C07	C06	C05	120.5°	119.9°
C07	C06	H5	119.8°	120.1°
C06	C07	H6	120.0°	119.8°
C09	C04	C05	119.4°	119.7°
C09	C04	O03	120.8°	120.9°
C06	C05	C04	119.4°	119.7°
C06	C05	C11	117.5°	120.2°
C05	C06	H5	119.8°	120.0°
C05	C04	O03	119.8°	119.4°
C04	C05	C11	123.0°	120.2°
C04	O03	C02	114.5°	116.7°
O13	C11	C05	122.5°	120.0°
O13	C11	O12	118.5°	120.0°
O03	C02	H3	108.3°	109.7°
O03	C02	H4	108.3°	109.7°
C05	C11	O12	118.9°	120.0°
C11	O12	H8	109.5°	116.9°
H1	C01	H2	109.4°	109.7°
H3	C02	H4	109.5°	109.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O10	C01	C02	H1	120.4°	119.8°
O10	C01	C02	H2	120.4°	119.7°
C01	O10	C09	C08	156.3°	162.9°
C01	O10	C09	C04	23.8°	17.4°
O10	C01	C02	O03	53.0°	59.7°
O10	C01	H1	H2	118.7°	120.6°
O10	C01	C02	H3	67.6°	60.0°
O10	C01	C02	H4	173.7°	179.3°
C02	C01	O10	C09	48.4°	46.2°
C01	C02	O03	C04	29.4°	46.2°
C01	C02	O03	H3	120.7°	119.7°
C01	C02	O03	H4	120.7°	119.7°
C02	C01	H1	H2	118.7°	120.5°
C01	C02	H3	H4	117.9°	120.7°
C07	C08	C09	H7	180.0°	180.0°
C07	C08	C09	O10	179.7°	179.6°
C08	C07	C06	H6	180.0°	180.0°
C07	C08	C09	C04	0.4°	0.1°
C08	C07	C06	C05	0.4°	0.1°
C08	C07	C06	H5	179.6°	179.9°
C08	C09	O10	C04	179.9°	179.7°
C09	C08	C07	C06	0.3°	0.0°
C08	C09	C04	C05	0.6°	0.1°
C08	C09	C04	O03	179.9°	179.7°
C09	C08	C07	H6	179.6°	180.0°
O10	C09	C04	C05	179.5°	179.6°
O10	C09	C04	O03	0.3°	0.6°
C09	O10	C01	H1	168.8°	73.5°
C09	O10	C01	H2	72.1°	165.9°
O10	C09	C08	H7	0.3°	0.5°
C07	C06	C05	H5	180.0°	180.0°
C07	C06	C05	C04	0.5°	0.1°
C07	C06	C05	C11	179.9°	180.0°
C06	C07	C08	H7	179.6°	180.0°
C09	C04	C05	C06	0.6°	0.0°
C09	C04	C05	O03	179.3°	179.8°
C09	C04	O03	C02	4.5°	17.5°
C09	C04	C05	C11	179.9°	179.9°
C04	C09	C08	H7	179.6°	179.9°
C06	C05	C04	C11	179.5°	179.9°
C06	C05	C04	O03	179.9°	179.8°
C06	C05	C11	O13	121.4°	180.0°
C06	C05	C11	O12	57.4°	0.1°
C05	C06	C07	H6	179.6°	179.9°
C04	C05	C11	O13	59.1°	0.1°
C05	C04	O03	C02	176.2°	162.8°
C04	C05	C11	O12	122.1°	180.0°
C04	C05	C06	H5	179.5°	179.9°
O03	C04	C05	C11	0.6°	0.3°
C04	O03	C02	H3	91.3°	73.4°
C04	O03	C02	H4	150.1°	165.9°
O13	C11	C05	O12	178.8°	179.9°
O13	C11	O12	H8	0.0°	0.1°
O03	C02	C01	H1	173.5°	60.1°
O03	C02	C01	H2	67.4°	179.4°
O03	C02	H3	H4	117.9°	120.6°
C11	C05	C06	H5	0.1°	0.0°
C05	C11	O12	H8	178.8°	180.0°
H1	C01	C02	H3	52.8°	179.8°
H1	C01	C02	H4	65.8°	59.6°
H2	C01	C02	H3	171.9°	59.7°
H2	C01	C02	H4	53.3°	61.0°
H5	C06	C07	H6	0.4°	0.2°
H6	C07	C08	H7	0.4°	0.0°

Release date:	2015-09-09
Definition date:	2015-07-21
Last modified:	2015-09-04
Release status:	REL
Processing site:	EBI
Derived from:	5CQ5