A21

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F3	C2	sing	1.40Å	1.31Å
C2	F4	sing	1.40Å	1.31Å
C2	F1	sing	1.40Å	1.34Å
C2	C8	sing	1.53Å	1.52Å
C8	C13	sing	1.52Å	1.51Å
C8	C4	sing	1.53Å	1.52Å
C8	S1	sing	1.83Å	1.76Å
C13	O2	doub	1.22Å	1.24Å
C13	N2	sing	1.31Å	1.32Å
N2	C11	doub	1.31Å	1.27Å
C4	H4	sing	1.09Å	1.10Å
C4	H4A	sing	1.09Å	1.10Å
C4	H4B	sing	1.09Å	1.10Å
S1	C11	sing	1.72Å	1.67Å
C11	N3	sing	1.36Å	1.34Å
N3	C1	sing	1.47Å	1.45Å
C1	C3	sing	1.53Å	1.53Å
C1	C6	sing	1.51Å	1.49Å
C1	H1	sing	1.09Å	1.10Å
C3	H3	sing	1.09Å	1.10Å
C3	H3A	sing	1.09Å	1.10Å
C3	H3B	sing	1.09Å	1.10Å
C6	C18	doub	1.38Å	1.39Å	Aromatic
C6	C22	sing	1.38Å	1.39Å	Aromatic
C18	F2	sing	1.35Å	1.35Å
C18	C19	sing	1.38Å	1.39Å	Aromatic
C22	C21	doub	1.38Å	1.39Å	Aromatic
C22	H22	sing	1.08Å	1.08Å
C21	C9	sing	1.38Å	1.40Å	Aromatic
C21	H21	sing	1.08Å	1.08Å
C9	C19	doub	1.38Å	1.38Å	Aromatic
C9	H9	sing	1.08Å	1.08Å
C19	H19	sing	1.08Å	1.08Å
N3	H12	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F3	C2	F4	107.6°	109.5°
F3	C2	F1	110.4°	109.4°
F3	C2	C8	108.9°	109.5°
F4	C2	F1	111.5°	109.5°
F4	C2	C8	108.7°	109.5°
F1	C2	C8	109.6°	109.5°
C2	C8	C13	110.7°	110.8°
C2	C8	C4	110.6°	110.7°
C2	C8	S1	106.7°	110.8°
C13	C8	C4	112.4°	110.8°
C13	C8	S1	106.0°	102.4°
C8	C13	O2	124.3°	123.8°
C8	C13	N2	111.1°	112.5°
C4	C8	S1	110.1°	111.0°
C8	C4	H4	109.5°	109.5°
C8	C4	H4A	109.4°	109.5°
C8	C4	H4B	109.5°	109.5°
C8	S1	C11	89.7°	94.3°
O2	C13	N2	124.6°	123.7°
C13	N2	C11	115.1°	122.1°
N2	C11	S1	117.2°	108.7°
N2	C11	N3	121.5°	125.6°
H4	C4	H4A	109.5°	109.4°
H4	C4	H4B	109.4°	109.4°
H4A	C4	H4B	109.5°	109.5°
S1	C11	N3	121.3°	125.6°
C11	N3	C1	122.3°	120.0°
C11	N3	H12	118.9°	120.0°
N3	C1	C3	109.3°	109.5°
N3	C1	C6	113.4°	109.5°
N3	C1	H1	106.6°	109.5°
C1	N3	H12	118.9°	120.0°
C3	C1	C6	108.6°	109.5°
C3	C1	H1	111.6°	109.5°
C1	C3	H3	109.5°	109.5°
C1	C3	H3A	109.5°	109.4°
C1	C3	H3B	109.5°	109.5°
C6	C1	H1	107.3°	109.4°
C1	C6	C18	119.2°	120.0°
C1	C6	C22	121.7°	120.0°
H3	C3	H3A	109.4°	109.5°
H3	C3	H3B	109.5°	109.5°
H3A	C3	H3B	109.5°	109.5°
C18	C6	C22	119.1°	120.0°
C6	C18	F2	119.6°	120.0°
C6	C18	C19	121.2°	120.0°
C6	C22	C21	119.9°	120.0°
C6	C22	H22	120.0°	120.0°
F2	C18	C19	119.1°	120.0°
C18	C19	C9	119.6°	120.0°
C18	C19	H19	120.2°	120.0°
C21	C22	H22	120.1°	120.0°
C22	C21	C9	120.7°	120.0°
C22	C21	H21	119.7°	119.9°
C9	C21	H21	119.7°	120.0°
C21	C9	C19	119.4°	120.0°
C21	C9	H9	120.3°	120.0°
C19	C9	H9	120.3°	120.0°
C9	C19	H19	120.2°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F3	C2	F4	F1	121.2°	119.9°
F3	C2	F4	C8	117.8°	120.0°
F3	C2	F1	C8	120.0°	120.0°
F3	C2	C8	C13	39.3°	59.3°
F3	C2	C8	C4	164.6°	177.3°
F3	C2	C8	S1	75.7°	53.7°
F4	C2	F1	C8	120.4°	120.0°
F4	C2	C8	C13	77.7°	60.7°
F4	C2	C8	C4	47.6°	62.7°
F4	C2	C8	S1	167.3°	173.7°
F1	C2	C8	C13	160.2°	179.3°
F1	C2	C8	C4	74.5°	57.3°
F1	C2	C8	S1	45.2°	66.3°
C2	C8	C13	C4	124.3°	123.3°
C2	C8	C13	S1	115.4°	118.2°
C2	C8	C4	S1	117.7°	123.5°
C2	C8	C13	O2	68.1°	61.8°
C2	C8	C13	N2	111.0°	118.3°
C2	C8	C4	H4	25.3°	60.0°
C2	C8	C4	H4A	94.7°	180.0°
C2	C8	C4	H4B	145.3°	60.0°
C2	C8	S1	C11	118.6°	118.2°
C13	C8	C4	S1	118.0°	113.1°
C8	C13	O2	N2	179.0°	180.0°
C8	C13	N2	C11	9.0°	0.0°
C13	C8	C4	H4	99.0°	176.6°
C13	C8	C4	H4A	141.0°	56.7°
C13	C8	C4	H4B	21.0°	63.4°
C13	C8	S1	C11	0.5°	0.0°
C4	C8	C13	O2	56.1°	61.5°
C4	C8	C13	N2	124.7°	118.4°
C8	C4	H4	H4A	120.0°	120.0°
C8	C4	H4	H4B	120.0°	120.1°
C8	C4	H4A	H4B	120.0°	120.1°
C4	C8	S1	C11	121.3°	118.3°
S1	C8	C13	O2	176.4°	180.0°
S1	C8	C13	N2	4.4°	0.0°
C8	S1	C11	N2	5.8°	0.0°
S1	C8	C4	H4	143.0°	63.5°
S1	C8	C4	H4A	23.0°	56.5°
S1	C8	C4	H4B	97.0°	176.5°
C8	S1	C11	N3	172.8°	180.0°
O2	C13	N2	C11	171.8°	180.0°
C13	N2	C11	S1	10.0°	0.0°
C13	N2	C11	N3	168.6°	180.0°
N2	C11	S1	N3	178.6°	180.0°
N2	C11	N3	C1	179.1°	0.0°
N2	C11	N3	H12	0.9°	180.0°
H4	C4	H4A	H4B	120.0°	119.9°
S1	C11	N3	C1	2.3°	180.0°
S1	C11	N3	H12	177.7°	0.0°
C11	N3	C1	H12	180.0°	180.0°
C11	N3	C1	C3	155.2°	157.4°
C11	N3	C1	C6	83.4°	82.6°
C11	N3	C1	H1	34.4°	37.4°
N3	C1	C3	C6	124.3°	120.0°
N3	C1	C3	H1	117.7°	120.0°
N3	C1	C6	H1	117.5°	120.0°
N3	C1	C3	H3	109.7°	180.0°
N3	C1	C3	H3A	130.3°	60.0°
N3	C1	C3	H3B	10.3°	60.0°
N3	C1	C6	C18	145.6°	154.7°
N3	C1	C6	C22	35.7°	25.6°
C3	C1	C6	H1	120.8°	120.0°
C1	C3	H3	H3A	120.0°	120.0°
C1	C3	H3	H3B	120.0°	120.0°
C1	C3	H3A	H3B	120.0°	120.0°
C3	C1	C6	C18	92.6°	85.3°
C3	C1	C6	C22	86.0°	94.4°
C3	C1	N3	H12	24.8°	22.6°
C6	C1	C3	H3	14.5°	60.0°
C6	C1	C3	H3A	105.4°	180.0°
C6	C1	C3	H3B	134.5°	60.0°
C1	C6	C18	C22	178.7°	179.7°
C1	C6	C18	F2	1.4°	0.0°
C1	C6	C18	C19	179.1°	180.0°
C1	C6	C22	C21	179.3°	180.0°
C1	C6	C22	H22	0.7°	0.0°
C6	C1	N3	H12	96.6°	97.4°
H1	C1	C3	H3	132.6°	60.0°
H1	C1	C3	H3A	12.7°	60.0°
H1	C1	C3	H3B	107.4°	180.0°
H1	C1	C6	C18	28.2°	34.7°
H1	C1	C6	C22	153.2°	145.6°
H1	C1	N3	H12	145.6°	142.6°
H3	C3	H3A	H3B	120.0°	120.0°
C6	C18	F2	C19	179.5°	180.0°
C18	C6	C22	C21	0.6°	0.3°
C18	C6	C22	H22	179.4°	179.7°
C6	C18	C19	C9	0.4°	0.0°
C6	C18	C19	H19	179.6°	179.9°
C22	C6	C18	F2	179.9°	179.7°
C22	C6	C18	C19	0.4°	0.3°
C6	C22	C21	H22	180.0°	179.9°
C6	C22	C21	C9	0.8°	0.0°
C6	C22	C21	H21	179.3°	180.0°
F2	C18	C19	C9	179.9°	180.0°
F2	C18	C19	H19	0.1°	0.0°
C18	C19	C9	C21	0.6°	0.3°
C18	C19	C9	H19	180.0°	180.0°
C18	C19	C9	H9	179.4°	179.9°
C22	C21	C9	H21	180.0°	180.0°
C22	C21	C9	C19	0.7°	0.3°
C22	C21	C9	H9	179.3°	180.0°
H22	C22	C21	C9	179.2°	179.9°
H22	C22	C21	H21	0.7°	0.1°
C21	C9	C19	H9	180.0°	179.6°
C21	C9	C19	H19	179.4°	179.7°
H21	C21	C9	C19	179.3°	179.7°
H21	C21	C9	H9	0.7°	0.0°
H9	C9	C19	H19	0.5°	0.1°

Definition date:	2008-01-21
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3BZU