LDT

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	C4	doub	1.39Å	1.39Å	Aromatic
C2	C5	sing	1.38Å	1.38Å	Aromatic
C2	H2	sing	1.08Å	1.10Å
C3	C6	sing	1.38Å	1.38Å	Aromatic
C3	C7	doub	1.40Å	1.39Å	Aromatic
C3	H3	sing	1.08Å	1.10Å
C4	C7	sing	1.40Å	1.41Å	Aromatic
C4	O15	sing	1.36Å	1.36Å
C5	C6	doub	1.39Å	1.39Å	Aromatic
C5	F9	sing	1.35Å	1.35Å
C6	H6	sing	1.08Å	1.10Å
C7	C11	sing	1.47Å	1.48Å
BR8	C25	sing	1.89Å	1.88Å
C11	S16	doub	1.71Å	1.68Å
C11	N17	sing	1.35Å	1.32Å
C13	N17	sing	1.46Å	1.44Å
C13	C24	sing	1.51Å	1.50Å
C13	H131	sing	1.09Å	1.12Å
C13	H132	sing	1.09Å	1.11Å
F14	C27	sing	1.35Å	1.36Å
O15	C20	sing	1.43Å	1.42Å
N17	H17	sing	0.97Å	1.02Å
C20	C32	sing	1.51Å	1.53Å
C20	H201	sing	1.09Å	1.11Å
C20	H202	sing	1.09Å	1.11Å
C24	C26	doub	1.38Å	1.39Å	Aromatic
C24	C27	sing	1.38Å	1.38Å	Aromatic
C25	C28	sing	1.38Å	1.37Å	Aromatic
C25	C29	doub	1.38Å	1.39Å	Aromatic
C26	C29	sing	1.38Å	1.39Å	Aromatic
C26	H26	sing	1.08Å	1.10Å
C27	C28	doub	1.38Å	1.38Å	Aromatic
C28	H28	sing	1.08Å	1.10Å
C29	H29	sing	1.08Å	1.10Å
C32	O33	sing	1.34Å	1.26Å
C32	O34	doub	1.21Å	1.24Å
O33	H33	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C4	C2	C5	118.1°	120.1°
C4	C2	H2	121.0°	119.9°
C2	C4	C7	120.2°	119.7°
C2	C4	O15	122.8°	120.1°
C5	C2	H2	120.9°	120.0°
C2	C5	C6	123.8°	120.4°
C2	C5	F9	117.6°	119.8°
C6	C3	C7	122.6°	120.0°
C6	C3	H3	118.7°	120.0°
C3	C6	C5	116.7°	120.3°
C3	C6	H6	121.7°	119.9°
C7	C3	H3	118.7°	120.0°
C3	C7	C4	118.6°	119.6°
C3	C7	C11	119.5°	120.2°
C7	C4	O15	116.8°	120.2°
C4	C7	C11	121.9°	120.2°
C4	O15	C20	116.8°	106.8°
C6	C5	F9	118.6°	119.8°
C5	C6	H6	121.7°	119.8°
C7	C11	S16	120.7°	120.0°
C7	C11	N17	114.9°	120.0°
BR8	C25	C28	120.2°	120.1°
BR8	C25	C29	117.8°	120.0°
S16	C11	N17	124.3°	120.0°
C11	N17	C13	123.4°	119.9°
C11	N17	H17	118.3°	120.0°
N17	C13	C24	112.3°	109.4°
N17	C13	H131	111.2°	109.5°
N17	C13	H132	111.2°	109.5°
C13	N17	H17	118.4°	120.1°
C24	C13	H131	111.1°	109.4°
C24	C13	H132	111.2°	109.5°
C13	C24	C26	123.6°	120.0°
C13	C24	C27	119.9°	120.0°
H131	C13	H132	99.1°	109.5°
F14	C27	C24	117.4°	120.0°
F14	C27	C28	118.1°	120.1°
O15	C20	C32	112.1°	109.4°
O15	C20	H201	111.3°	109.5°
O15	C20	H202	111.2°	109.5°
C32	C20	H201	111.2°	109.4°
C32	C20	H202	111.3°	109.4°
C20	C32	O33	114.0°	120.0°
C20	C32	O34	118.6°	120.0°
H201	C20	H202	99.1°	109.6°
C26	C24	C27	116.4°	120.0°
C24	C26	C29	121.7°	120.1°
C24	C26	H26	119.1°	120.0°
C24	C27	C28	124.4°	120.0°
C28	C25	C29	121.9°	120.0°
C25	C28	C27	117.1°	120.0°
C25	C28	H28	121.4°	120.0°
C25	C29	C26	118.4°	120.0°
C25	C29	H29	120.8°	120.0°
C29	C26	H26	119.2°	119.9°
C26	C29	H29	120.8°	120.0°
C27	C28	H28	121.5°	120.0°
O33	C32	O34	127.4°	120.0°
C32	O33	H33	114.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C4	C2	C5	H2	180.0°	180.0°
C2	C4	C7	C3	1.7°	0.5°
C2	C4	C7	O15	175.3°	179.7°
C4	C2	C5	C6	0.0°	0.0°
C4	C2	C5	F9	178.9°	180.0°
C2	C4	C7	C11	176.5°	180.0°
C2	C4	O15	C20	34.8°	0.0°
C2	C5	C6	C3	0.1°	0.0°
C5	C2	C4	C7	0.9°	0.3°
C5	C2	C4	O15	174.1°	180.0°
C2	C5	C6	F9	178.9°	180.0°
C2	C5	C6	H6	179.9°	180.0°
H2	C2	C4	C7	179.1°	179.7°
H2	C2	C4	O15	6.0°	0.0°
H2	C2	C5	C6	180.0°	180.0°
H2	C2	C5	F9	1.1°	0.0°
C6	C3	C7	H3	180.0°	179.8°
C6	C3	C7	C4	1.5°	0.5°
C3	C6	C5	H6	180.0°	180.0°
C3	C6	C5	F9	179.0°	180.0°
C6	C3	C7	C11	176.7°	180.0°
C3	C7	C4	C11	178.2°	179.6°
C3	C7	C4	O15	173.6°	179.8°
C7	C3	C6	C5	0.6°	0.2°
C7	C3	C6	H6	179.4°	179.8°
C3	C7	C11	S16	41.1°	180.0°
C3	C7	C11	N17	136.8°	0.0°
H3	C3	C7	C4	178.5°	179.8°
H3	C3	C6	C5	179.4°	180.0°
H3	C3	C6	H6	0.6°	0.0°
H3	C3	C7	C11	3.3°	0.2°
C4	C7	C11	S16	140.8°	0.4°
C4	C7	C11	N17	41.3°	179.5°
C7	C4	O15	C20	150.1°	179.7°
O15	C4	C7	C11	8.2°	0.2°
C4	O15	C20	C32	68.2°	180.0°
C4	O15	C20	H201	166.6°	60.0°
C4	O15	C20	H202	57.1°	60.1°
F9	C5	C6	H6	1.0°	0.0°
C7	C11	S16	N17	177.7°	180.0°
C7	C11	N17	C13	179.2°	179.9°
C7	C11	N17	H17	0.8°	0.0°
BR8	C25	C28	C29	176.1°	180.0°
BR8	C25	C29	C26	175.8°	179.9°
BR8	C25	C28	C27	175.6°	179.8°
BR8	C25	C28	H28	4.4°	0.0°
BR8	C25	C29	H29	4.2°	0.0°
S16	C11	N17	C13	1.4°	0.0°
S16	C11	N17	H17	178.6°	179.9°
C11	N17	C13	H17	180.0°	179.9°
C11	N17	C13	C24	101.9°	180.0°
C11	N17	C13	H131	23.3°	60.0°
C11	N17	C13	H132	132.8°	60.0°
N17	C13	C24	H131	125.3°	120.0°
N17	C13	C24	H132	125.3°	120.0°
N17	C13	H131	H132	117.1°	120.1°
N17	C13	C24	C26	7.2°	120.0°
N17	C13	C24	C27	170.8°	60.3°
C24	C13	H131	H132	117.0°	120.0°
C13	C24	C27	F14	1.1°	0.2°
C24	C13	N17	H17	78.1°	0.1°
C13	C24	C26	C27	178.0°	179.7°
C13	C24	C26	C29	177.0°	180.0°
C13	C24	C26	H26	3.0°	0.0°
C13	C24	C27	C28	177.1°	179.8°
H131	C13	N17	H17	156.6°	120.0°
H131	C13	C24	C26	118.1°	0.0°
H131	C13	C24	C27	63.9°	179.7°
H132	C13	N17	H17	47.2°	119.9°
H132	C13	C24	C26	132.5°	120.0°
H132	C13	C24	C27	45.5°	59.8°
F14	C27	C24	C26	179.2°	179.9°
F14	C27	C24	C28	178.2°	179.6°
F14	C27	C28	C25	178.4°	179.9°
F14	C27	C28	H28	1.6°	0.1°
O15	C20	C32	H201	125.3°	120.0°
O15	C20	C32	H202	125.3°	119.9°
O15	C20	H201	H202	117.1°	120.1°
O15	C20	C32	O33	161.9°	180.0°
O15	C20	C32	O34	19.2°	0.0°
C32	C20	H201	H202	117.1°	120.0°
C20	C32	O33	O34	178.8°	180.0°
C20	C32	O33	H33	180.0°	180.0°
H201	C20	C32	O33	72.8°	60.0°
H201	C20	C32	O34	106.1°	120.0°
H202	C20	C32	O33	36.7°	60.1°
H202	C20	C32	O34	144.5°	119.9°
C24	C26	C29	C25	0.4°	0.1°
C24	C26	C29	H26	180.0°	179.9°
C26	C24	C27	C28	1.0°	0.4°
C24	C26	C29	H29	179.6°	180.0°
C24	C27	C28	C25	0.2°	0.4°
C27	C24	C26	C29	1.0°	0.3°
C27	C24	C26	H26	179.0°	179.8°
C24	C27	C28	H28	179.8°	179.8°
C28	C25	C29	C26	0.4°	0.1°
C25	C28	C27	H28	180.0°	179.8°
C28	C25	C29	H29	179.6°	180.0°
C25	C29	C26	H29	180.0°	179.9°
C25	C29	C26	H26	179.7°	180.0°
C29	C25	C28	C27	0.5°	0.2°
C29	C25	C28	H28	179.5°	180.0°
H26	C26	C29	H29	0.3°	0.0°
O34	C32	O33	H33	1.3°	0.0°

Definition date:	2003-11-16
Last modified:	2021-03-01
Release status:	REL
Processing site:	EBI
Derived from:	1US0