B66

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C17	C18	doub	1.38Å	1.39Å	Aromatic
C17	C16	sing	1.39Å	1.39Å	Aromatic
C17	H17	sing	1.08Å	1.08Å
C18	C21	sing	1.38Å	1.39Å	Aromatic
C18	H18	sing	1.08Å	1.08Å
C21	N19	sing	1.48Å	1.33Å
C21	C20	doub	1.38Å	1.39Å	Aromatic
N19	O20	sing	1.22Å	1.42Å
N19	O19	doub	1.22Å	1.42Å
C20	C19	sing	1.38Å	1.39Å	Aromatic
C20	H20	sing	1.08Å	1.08Å
C19	C16	doub	1.39Å	1.39Å	Aromatic
C19	H19	sing	1.08Å	1.08Å
C16	O14	sing	1.36Å	1.36Å
O14	C13	sing	1.43Å	1.44Å
C13	C11	sing	1.53Å	1.52Å
C13	H13	sing	1.09Å	1.10Å
C13	H13A	sing	1.09Å	1.10Å
C11	O11	sing	1.43Å	1.43Å
C11	C12	sing	1.53Å	1.53Å
C11	C10	sing	1.53Å	1.53Å
O11	HO11	sing	0.97Å	0.95Å
C12	H12	sing	1.09Å	1.10Å
C12	H12A	sing	1.09Å	1.10Å
C12	H12B	sing	1.09Å	1.10Å
C10	O10	sing	1.43Å	1.23Å
C10	N9	sing	1.46Å	1.33Å
N9	C6	sing	1.39Å	1.33Å
N9	HN9	sing	0.97Å	1.00Å
C6	C5	doub	1.39Å	1.39Å	Aromatic
C6	C1	sing	1.39Å	1.39Å	Aromatic
C5	C4	sing	1.38Å	1.40Å	Aromatic
C5	H5	sing	1.08Å	1.08Å
C1	C2	doub	1.38Å	1.39Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
C2	C3	sing	1.40Å	1.39Å	Aromatic
C2	H2	sing	1.08Å	1.08Å
C3	C8	sing	1.43Å	1.43Å
C3	C4	doub	1.40Å	1.40Å	Aromatic
C8	N8	trip	1.14Å	1.14Å
C4	C7	sing	1.51Å	1.54Å
C7	F2	sing	1.40Å	1.33Å
C7	F3	sing	1.40Å	1.33Å
C7	F1	sing	1.40Å	1.33Å
C10	H15	sing	1.09Å	1.10Å
O10	H16	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C18	C17	C16	120.3°	120.0°
C18	C17	H17	119.8°	120.0°
C17	C18	C21	120.2°	120.1°
C17	C18	H18	119.9°	120.0°
C16	C17	H17	119.8°	120.1°
C17	C16	C19	119.5°	119.9°
C17	C16	O14	118.8°	120.0°
C21	C18	H18	119.9°	120.0°
C18	C21	N19	120.2°	120.0°
C18	C21	C20	119.6°	120.1°
N19	C21	C20	120.2°	119.9°
C21	N19	O20	120.3°	120.0°
C21	N19	O19	120.3°	120.0°
C21	C20	C19	120.2°	120.0°
C21	C20	H20	119.9°	120.0°
O20	N19	O19	119.4°	120.0°
C19	C20	H20	119.9°	120.0°
C20	C19	C16	120.3°	119.9°
C20	C19	H19	119.9°	120.0°
C16	C19	H19	119.9°	120.0°
C19	C16	O14	121.7°	120.1°
C16	O14	C13	113.9°	117.0°
O14	C13	C11	107.7°	109.5°
O14	C13	H13	110.1°	109.5°
O14	C13	H13A	110.5°	109.5°
C11	C13	H13	110.1°	109.4°
C11	C13	H13A	110.5°	109.5°
C13	C11	O11	109.2°	109.4°
C13	C11	C12	109.7°	109.5°
C13	C11	C10	108.4°	109.5°
H13	C13	H13A	108.1°	109.5°
O11	C11	C12	110.4°	109.4°
O11	C11	C10	108.9°	109.5°
C11	O11	HO11	109.5°	114.0°
C12	C11	C10	110.3°	109.5°
C11	C12	H12	109.5°	109.5°
C11	C12	H12A	109.5°	109.5°
C11	C12	H12B	109.4°	109.5°
C11	C10	O10	121.2°	109.5°
C11	C10	N9	113.5°	109.4°
C11	C10	H15	139.2°	109.4°
H12	C12	H12A	109.4°	109.5°
H12	C12	H12B	109.5°	109.4°
H12A	C12	H12B	109.5°	109.5°
O10	C10	N9	125.2°	109.5°
O10	C10	H15	29.5°	109.5°
C10	O10	H16	109.5°	114.0°
C10	N9	C6	126.4°	120.0°
C10	N9	HN9	104.2°	120.0°
N9	C10	H15	102.9°	109.5°
C6	N9	HN9	104.1°	120.0°
N9	C6	C5	123.5°	119.9°
N9	C6	C1	117.4°	119.9°
C5	C6	C1	119.1°	120.2°
C6	C5	C4	122.2°	120.1°
C6	C5	H5	118.9°	120.0°
C6	C1	C2	119.7°	120.1°
C6	C1	H1	120.1°	120.0°
C4	C5	H5	118.9°	119.9°
C5	C4	C3	117.6°	119.9°
C5	C4	C7	119.4°	120.1°
C2	C1	H1	120.2°	119.9°
C1	C2	C3	120.6°	119.9°
C1	C2	H2	119.7°	120.1°
C3	C2	H2	119.7°	120.0°
C2	C3	C8	116.3°	120.1°
C2	C3	C4	120.8°	119.8°
C8	C3	C4	122.9°	120.1°
C3	C8	N8	179.5°	180.0°
C3	C4	C7	123.1°	120.0°
C4	C7	F2	109.8°	109.5°
C4	C7	F3	113.2°	109.5°
C4	C7	F1	112.5°	109.5°
F2	C7	F3	108.1°	109.4°
F2	C7	F1	107.4°	109.4°
F3	C7	F1	105.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C18	C17	C16	H17	180.0°	179.7°
C17	C18	C21	H18	180.0°	180.0°
C17	C18	C21	N19	178.5°	180.0°
C17	C18	C21	C20	0.0°	0.0°
C18	C17	C16	C19	0.1°	0.0°
C18	C17	C16	O14	177.4°	180.0°
C16	C17	C18	C21	0.1°	0.0°
C16	C17	C18	H18	179.9°	180.0°
C17	C16	C19	C20	0.0°	0.0°
C17	C16	C19	O14	177.2°	179.9°
C17	C16	C19	H19	180.0°	180.0°
C17	C16	O14	C13	136.1°	179.9°
H17	C17	C18	C21	179.9°	179.7°
H17	C17	C18	H18	0.1°	0.3°
H17	C17	C16	C19	179.9°	179.7°
H17	C17	C16	O14	2.6°	0.3°
C18	C21	N19	C20	178.4°	180.0°
C18	C21	N19	O20	177.4°	0.0°
C18	C21	N19	O19	0.8°	180.0°
C18	C21	C20	C19	0.1°	0.0°
C18	C21	C20	H20	179.9°	180.0°
H18	C18	C21	N19	1.5°	0.0°
H18	C18	C21	C20	180.0°	180.0°
C21	N19	O20	O19	178.2°	179.9°
N19	C21	C20	C19	178.4°	180.0°
N19	C21	C20	H20	1.6°	0.0°
C20	C21	N19	O20	4.2°	180.0°
C20	C21	N19	O19	177.7°	0.0°
C21	C20	C19	H20	180.0°	179.9°
C21	C20	C19	C16	0.0°	0.0°
C21	C20	C19	H19	179.9°	180.0°
C20	C19	C16	H19	180.0°	180.0°
C20	C19	C16	O14	177.2°	180.0°
H20	C20	C19	C16	180.0°	179.9°
H20	C20	C19	H19	0.1°	0.0°
C19	C16	O14	C13	46.7°	0.0°
H19	C19	C16	O14	2.8°	0.1°
C16	O14	C13	C11	153.8°	180.0°
C16	O14	C13	H13	86.2°	60.1°
C16	O14	C13	H13A	33.1°	60.0°
O14	C13	C11	H13	120.0°	120.0°
O14	C13	C11	H13A	120.7°	120.1°
O14	C13	H13	H13A	120.7°	120.1°
O14	C13	C11	O11	65.4°	60.0°
O14	C13	C11	C12	173.4°	59.9°
O14	C13	C11	C10	53.0°	180.0°
C11	C13	H13	H13A	120.7°	120.0°
C13	C11	O11	C12	120.7°	119.9°
C13	C11	O11	C10	118.1°	120.0°
C13	C11	C12	C10	119.3°	120.0°
C13	C11	O11	HO11	175.9°	60.1°
C13	C11	C12	H12	166.8°	60.0°
C13	C11	C12	H12A	46.8°	180.0°
C13	C11	C12	H12B	73.2°	60.0°
C13	C11	C10	O10	71.6°	60.0°
C13	C11	C10	N9	106.1°	180.0°
C13	C11	C10	H15	102.7°	60.0°
H13	C13	C11	O11	54.6°	179.9°
H13	C13	C11	C12	66.6°	60.0°
H13	C13	C11	C10	173.0°	60.0°
H13A	C13	C11	O11	173.9°	60.1°
H13A	C13	C11	C12	52.7°	180.0°
H13A	C13	C11	C10	67.7°	60.0°
O11	C11	C12	C10	120.4°	120.0°
O11	C11	C12	H12	46.4°	179.9°
O11	C11	C12	H12A	73.6°	60.1°
O11	C11	C12	H12B	166.4°	59.9°
O11	C11	C10	O10	169.8°	60.0°
O11	C11	C10	N9	12.5°	60.0°
O11	C11	C10	H15	138.6°	180.0°
C12	C11	O11	HO11	55.2°	180.0°
C11	C12	H12	H12A	120.0°	120.0°
C11	C12	H12	H12B	120.0°	120.0°
C11	C12	H12A	H12B	120.0°	120.0°
C12	C11	C10	O10	48.5°	180.0°
C12	C11	C10	N9	133.8°	60.0°
C12	C11	C10	H15	17.3°	60.0°
C10	C11	O11	HO11	66.0°	59.9°
C10	C11	C12	H12	73.9°	60.0°
C10	C11	C12	H12A	166.1°	60.0°
C10	C11	C12	H12B	46.1°	180.0°
C11	C10	O10	N9	177.4°	120.0°
C11	C10	O10	H15	136.7°	120.0°
C11	C10	N9	H15	161.2°	119.9°
C11	C10	N9	C6	179.7°	145.0°
C11	C10	N9	HN9	59.7°	35.1°
C11	C10	O10	H16	78.1°	60.0°
H12	C12	H12A	H12B	120.0°	120.0°
O10	C10	N9	H15	21.3°	120.1°
O10	C10	N9	C6	2.1°	95.0°
O10	C10	N9	HN9	117.9°	84.9°
C10	N9	C6	HN9	120.0°	179.9°
C10	N9	C6	C5	0.3°	180.0°
C10	N9	C6	C1	179.8°	0.3°
N9	C10	O10	H16	99.3°	60.0°
N9	C6	C5	C1	179.6°	179.7°
N9	C6	C5	C4	179.5°	180.0°
N9	C6	C5	H5	0.5°	0.1°
N9	C6	C1	C2	179.6°	180.0°
N9	C6	C1	H1	0.4°	0.0°
C6	N9	C10	H15	19.1°	25.1°
HN9	N9	C6	C5	119.8°	0.0°
HN9	N9	C6	C1	59.8°	179.8°
HN9	N9	C10	H15	139.1°	155.0°
C6	C5	C4	H5	180.0°	179.9°
C5	C6	C1	C2	0.0°	0.2°
C5	C6	C1	H1	180.0°	179.7°
C6	C5	C4	C3	0.0°	0.0°
C6	C5	C4	C7	178.1°	180.0°
C1	C6	C5	C4	0.0°	0.2°
C1	C6	C5	H5	180.0°	179.7°
C6	C1	C2	H1	180.0°	180.0°
C6	C1	C2	C3	0.1°	0.0°
C6	C1	C2	H2	179.9°	179.9°
C5	C4	C3	C2	0.1°	0.3°
C5	C4	C3	C8	179.5°	180.0°
C5	C4	C3	C7	178.0°	180.0°
C5	C4	C7	F2	95.6°	0.0°
C5	C4	C7	F3	143.5°	120.0°
C5	C4	C7	F1	23.9°	119.9°
H5	C5	C4	C3	180.0°	179.9°
H5	C5	C4	C7	1.9°	0.1°
C1	C2	C3	H2	180.0°	179.9°
C1	C2	C3	C8	179.5°	180.0°
C1	C2	C3	C4	0.1°	0.3°
H1	C1	C2	C3	179.9°	180.0°
H1	C1	C2	H2	0.1°	0.1°
C2	C3	C8	C4	179.6°	179.7°
C2	C3	C8	N8	39.3°	43.3°
C2	C3	C4	C7	178.1°	179.8°
H2	C2	C3	C8	0.6°	0.1°
H2	C2	C3	C4	179.8°	179.7°
C8	C3	C4	C7	1.5°	0.0°
C4	C3	C8	N8	141.1°	137.0°
C3	C4	C7	F2	82.4°	180.0°
C3	C4	C7	F3	38.5°	60.0°
C3	C4	C7	F1	158.1°	60.0°
C4	C7	F2	F3	123.9°	120.0°
C4	C7	F2	F1	122.6°	120.0°
C4	C7	F3	F1	123.5°	120.1°
F2	C7	F3	F1	114.7°	119.9°
H15	C10	O10	H16	145.2°	179.9°

Definition date:	2007-11-28
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3B66