Obsolete: QEH

QEH was replaced with LP3 on

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C1	doub	1.21Å	1.22Å
C1	C2	sing	1.51Å	1.52Å
C1	O1A	sing	1.34Å	1.32Å
O1A	C1A	sing	1.45Å	1.32Å
C1A	C2A	sing	1.53Å	1.49Å
C1A	H1A1	sing	1.09Å	1.10Å
C1A	H1A2	sing	1.09Å	1.10Å
C2A	O2A	sing	1.43Å	1.33Å
C2A	C3A	sing	1.53Å	1.48Å
C2A	H2A	sing	1.09Å	1.10Å
O2A	H1	sing	0.97Å	0.95Å
C3A	O3A	sing	1.43Å	1.34Å
C3A	H3A1	sing	1.09Å	1.10Å
C3A	H3A2	sing	1.09Å	1.10Å
O3A	P	sing	1.61Å	1.54Å
P	O1B	doub	1.48Å	1.54Å
P	O3B	sing	1.61Å	1.53Å
P	O2B	sing	1.61Å	1.55Å
O2B	C2B	sing	1.43Å	1.43Å
O3B	H3B	sing	0.97Å	0.95Å
C2B	C19	sing	1.53Å	21.61Å
C2B	H2B1	sing	1.09Å	1.10Å
C2B	H2B2	sing	1.09Å	1.10Å
C2	C3	sing	1.53Å	1.53Å
C2	H21	sing	1.09Å	1.10Å
C2	H22	sing	1.09Å	1.10Å
C3	C4	sing	1.53Å	1.53Å
C3	H31	sing	1.09Å	1.10Å
C3	H32	sing	1.09Å	1.10Å
C4	C5	sing	1.53Å	1.51Å
C4	H41	sing	1.09Å	1.10Å
C4	H42	sing	1.09Å	1.10Å
C5	C6	sing	1.53Å	1.51Å
C5	H51	sing	1.09Å	1.10Å
C5	H52	sing	1.09Å	1.10Å
C6	C7	sing	1.53Å	1.52Å
C6	H61	sing	1.09Å	1.10Å
C6	H62	sing	1.09Å	1.10Å
C7	C8	sing	1.53Å	1.51Å
C7	H71	sing	1.09Å	1.10Å
C7	H72	sing	1.09Å	1.10Å
C8	C9	sing	1.53Å	1.52Å
C8	H81	sing	1.09Å	1.10Å
C8	H82	sing	1.09Å	1.10Å
C9	C10	sing	1.53Å	1.50Å
C9	H91	sing	1.09Å	1.10Å
C9	H92	sing	1.09Å	1.10Å
C10	C11	sing	1.53Å	1.51Å
C10	H101	sing	1.09Å	1.10Å
C10	H102	sing	1.09Å	1.10Å
C11	C12	sing	1.53Å	1.51Å
C11	H111	sing	1.09Å	1.10Å
C11	H112	sing	1.09Å	1.10Å
C12	C13	sing	1.53Å	1.50Å
C12	H121	sing	1.09Å	1.10Å
C12	H122	sing	1.09Å	1.10Å
C13	C14	sing	1.53Å	1.51Å
C13	H131	sing	1.09Å	1.10Å
C13	H132	sing	1.09Å	1.10Å
C14	C15	sing	1.53Å	1.49Å
C14	H141	sing	1.09Å	1.10Å
C14	H142	sing	1.09Å	1.10Å
C15	C16	sing	1.53Å	1.51Å
C15	H151	sing	1.09Å	1.10Å
C15	H152	sing	1.09Å	1.10Å
C16	C17	sing	1.53Å	1.50Å
C16	H161	sing	1.09Å	1.10Å
C16	H162	sing	1.09Å	1.10Å
C17	C18	sing	1.53Å	1.52Å
C17	H171	sing	1.09Å	1.10Å
C17	H172	sing	1.09Å	1.10Å
C18	H181	sing	1.09Å	1.10Å
C18	H182	sing	1.09Å	1.10Å
C18	H183	sing	1.09Å	1.10Å
C19	N1	sing	1.47Å	0.00Å
C19	H191	sing	1.09Å	0.00Å
C19	H192	sing	1.09Å	0.00Å
C20	N1	sing	1.47Å	0.00Å
C20	H201	sing	1.09Å	0.00Å
C20	H202	sing	1.09Å	0.00Å
C20	H203	sing	1.09Å	0.00Å
C21	N1	sing	1.47Å	0.00Å
C21	H211	sing	1.09Å	0.00Å
C21	H212	sing	1.09Å	0.00Å
C21	H213	sing	1.09Å	0.00Å
N1	C22	sing	1.47Å	0.00Å
C22	H221	sing	1.09Å	0.00Å
C22	H222	sing	1.09Å	0.00Å
C22	H223	sing	1.09Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	C2	118.5°	120.0°
O1	C1	O1A	119.1°	120.0°
C2	C1	O1A	122.4°	120.0°
C1	C2	C3	112.7°	109.5°
C1	C2	H21	108.4°	109.5°
C1	C2	H22	107.7°	109.5°
C1	O1A	C1A	114.0°	117.0°
O1A	C1A	C2A	113.0°	109.5°
O1A	C1A	H1A1	108.3°	109.5°
O1A	C1A	H1A2	107.5°	109.5°
C2A	C1A	H1A1	108.3°	109.5°
C2A	C1A	H1A2	107.5°	109.4°
C1A	C2A	O2A	109.0°	109.5°
C1A	C2A	C3A	110.3°	109.5°
C1A	C2A	H2A	109.1°	109.5°
H1A1	C1A	H1A2	112.3°	109.4°
O2A	C2A	C3A	108.9°	109.4°
O2A	C2A	H2A	110.4°	109.5°
C2A	O2A	H1	109.5°	114.0°
C3A	C2A	H2A	109.1°	109.4°
C2A	C3A	O3A	113.6°	109.5°
C2A	C3A	H3A1	108.1°	109.5°
C2A	C3A	H3A2	107.2°	109.5°
O3A	C3A	H3A1	108.1°	109.5°
O3A	C3A	H3A2	107.2°	109.5°
C3A	O3A	P	113.1°	123.0°
H3A1	C3A	H3A2	112.8°	109.5°
O3A	P	O1B	108.3°	109.5°
O3A	P	O3B	110.6°	109.4°
O3A	P	O2B	107.0°	109.5°
O1B	P	O3B	108.5°	109.5°
O1B	P	O2B	114.4°	109.5°
O3B	P	O2B	108.2°	109.5°
P	O3B	H3B	109.5°	114.0°
P	O2B	C2B	117.6°	123.0°
O2B	C2B	C19	85.0°	109.5°
O2B	C2B	H2B1	118.6°	109.5°
O2B	C2B	H2B2	122.8°	109.4°
C19	C2B	H2B1	118.6°	109.5°
C19	C2B	H2B2	122.8°	109.4°
C2B	C19	N1	90.0°	109.5°
C2B	C19	H191	90.0°	109.5°
C2B	C19	H192	90.0°	109.5°
H2B1	C2B	H2B2	92.2°	109.5°
C3	C2	H21	108.4°	109.4°
C3	C2	H22	107.7°	109.5°
C2	C3	C4	111.8°	109.5°
C2	C3	H31	108.7°	109.4°
C2	C3	H32	108.2°	109.5°
H21	C2	H22	112.0°	109.5°
C4	C3	H31	108.7°	109.5°
C4	C3	H32	108.2°	109.5°
C3	C4	C5	104.7°	109.5°
C3	C4	H41	111.1°	109.5°
C3	C4	H42	112.2°	109.5°
H31	C3	H32	111.3°	109.5°
C5	C4	H41	111.1°	109.5°
C5	C4	H42	112.1°	109.5°
C4	C5	C6	114.8°	109.5°
C4	C5	H51	107.8°	109.5°
C4	C5	H52	106.5°	109.5°
H41	C4	H42	105.8°	109.4°
C6	C5	H51	107.7°	109.4°
C6	C5	H52	106.5°	109.5°
C5	C6	C7	107.1°	109.5°
C5	C6	H61	110.2°	109.4°
C5	C6	H62	110.8°	109.5°
H51	C5	H52	113.7°	109.5°
C7	C6	H61	110.3°	109.5°
C7	C6	H62	110.8°	109.5°
C6	C7	C8	111.2°	109.5°
C6	C7	H71	108.9°	109.4°
C6	C7	H72	108.5°	109.5°
H61	C6	H62	107.7°	109.5°
C8	C7	H71	108.9°	109.5°
C8	C7	H72	108.5°	109.4°
C7	C8	C9	108.5°	109.5°
C7	C8	H81	109.8°	109.5°
C7	C8	H82	110.0°	109.5°
H71	C7	H72	110.8°	109.5°
C9	C8	H81	109.8°	109.5°
C9	C8	H82	110.0°	109.5°
C8	C9	C10	112.0°	109.5°
C8	C9	H91	108.6°	109.4°
C8	C9	H92	108.1°	109.5°
H81	C8	H82	108.7°	109.5°
C10	C9	H91	108.7°	109.5°
C10	C9	H92	108.0°	109.5°
C9	C10	C11	100.4°	109.5°
C9	C10	H101	112.6°	109.4°
C9	C10	H102	114.5°	109.5°
H91	C9	H92	111.5°	109.5°
C11	C10	H101	112.6°	109.5°
C11	C10	H102	114.5°	109.5°
C10	C11	C12	112.7°	109.5°
C10	C11	H111	108.4°	109.4°
C10	C11	H112	107.7°	109.4°
H101	C10	H102	102.7°	109.5°
C12	C11	H111	108.4°	109.5°
C12	C11	H112	107.7°	109.5°
C11	C12	C13	116.8°	109.5°
C11	C12	H121	107.1°	109.5°
C11	C12	H122	105.4°	109.4°
H111	C11	H112	112.0°	109.5°
C13	C12	H121	107.1°	109.5°
C13	C12	H122	105.4°	109.5°
C12	C13	C14	105.1°	109.5°
C12	C13	H131	110.9°	109.4°
C12	C13	H132	111.9°	109.4°
H121	C12	H122	115.4°	109.5°
C14	C13	H131	111.0°	109.5°
C14	C13	H132	111.9°	109.5°
C13	C14	C15	109.2°	109.5°
C13	C14	H141	109.5°	109.4°
C13	C14	H142	109.6°	109.5°
H131	C13	H132	106.1°	109.5°
C15	C14	H141	109.6°	109.5°
C15	C14	H142	109.6°	109.5°
C14	C15	C16	105.9°	109.5°
C14	C15	H151	110.7°	109.5°
C14	C15	H152	111.4°	109.4°
H141	C14	H142	109.3°	109.5°
C16	C15	H151	110.7°	109.5°
C16	C15	H152	111.4°	109.5°
C15	C16	C17	110.9°	109.5°
C15	C16	H161	109.0°	109.5°
C15	C16	H162	108.7°	109.5°
H151	C15	H152	106.8°	109.4°
C17	C16	H161	109.0°	109.5°
C17	C16	H162	108.6°	109.5°
C16	C17	C18	111.2°	109.5°
C16	C17	H171	108.9°	109.4°
C16	C17	H172	108.5°	109.4°
H161	C16	H162	110.6°	109.5°
C18	C17	H171	108.9°	109.5°
C18	C17	H172	108.5°	109.5°
C17	C18	H181	109.5°	109.4°
C17	C18	H182	109.4°	109.5°
C17	C18	H183	109.5°	109.4°
H171	C17	H172	110.8°	109.5°
H181	C18	H182	109.5°	109.5°
H181	C18	H183	109.4°	109.5°
H182	C18	H183	109.5°	109.5°
N1	C19	H191	90.0°	109.5°
N1	C19	H192	90.0°	109.5°
C19	N1	C20	90.0°	109.5°
C19	N1	C21	90.0°	109.5°
C19	N1	C22	90.0°	109.5°
H191	C19	H192	90.0°	109.5°
N1	C20	H201	90.0°	109.5°
N1	C20	H202	90.0°	109.5°
N1	C20	H203	90.0°	109.5°
C20	N1	C21	90.0°	109.5°
C20	N1	C22	90.0°	109.4°
H201	C20	H202	90.0°	109.4°
H201	C20	H203	90.0°	109.5°
H202	C20	H203	90.0°	109.5°
N1	C21	H211	90.0°	109.5°
N1	C21	H212	90.0°	109.5°
N1	C21	H213	90.0°	109.5°
C21	N1	C22	90.0°	109.5°
H211	C21	H212	90.0°	109.4°
H211	C21	H213	90.0°	109.5°
H212	C21	H213	90.0°	109.5°
N1	C22	H221	90.0°	109.5°
N1	C22	H222	90.0°	109.5°
N1	C22	H223	90.0°	109.5°
H221	C22	H222	90.0°	109.5°
H221	C22	H223	90.0°	109.4°
H222	C22	H223	90.0°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	C2	O1A	179.4°	179.8°
O1	C1	O1A	C1A	82.8°	0.0°
O1	C1	C2	C3	107.0°	0.0°
O1	C1	C2	H21	133.0°	120.0°
O1	C1	C2	H22	11.6°	120.1°
C2	C1	O1A	C1A	97.8°	179.8°
C1	C2	C3	H21	120.0°	120.0°
C1	C2	C3	H22	118.6°	120.0°
C1	C2	H21	H22	118.7°	120.0°
C1	C2	C3	C4	118.0°	180.0°
C1	C2	C3	H31	2.0°	60.0°
C1	C2	C3	H32	123.0°	60.0°
C1	O1A	C1A	C2A	137.8°	180.0°
C1	O1A	C1A	H1A1	17.9°	60.0°
C1	O1A	C1A	H1A2	103.7°	60.0°
O1A	C1	C2	C3	72.3°	179.7°
O1A	C1	C2	H21	47.7°	60.3°
O1A	C1	C2	H22	169.1°	59.7°
O1A	C1A	C2A	H1A1	120.0°	120.1°
O1A	C1A	C2A	H1A2	118.5°	120.0°
O1A	C1A	H1A1	H1A2	118.5°	120.0°
O1A	C1A	C2A	O2A	167.3°	65.1°
O1A	C1A	C2A	C3A	73.1°	175.0°
O1A	C1A	C2A	H2A	46.7°	55.0°
C2A	C1A	H1A1	H1A2	118.6°	119.9°
C1A	C2A	O2A	C3A	120.3°	120.0°
C1A	C2A	O2A	H2A	119.8°	120.1°
C1A	C2A	C3A	H2A	119.8°	120.0°
C1A	C2A	O2A	H1	132.6°	60.0°
C1A	C2A	C3A	O3A	148.1°	175.0°
C1A	C2A	C3A	H3A1	91.9°	65.0°
C1A	C2A	C3A	H3A2	29.9°	55.0°
H1A1	C1A	C2A	O2A	47.3°	55.0°
H1A1	C1A	C2A	C3A	166.8°	64.9°
H1A1	C1A	C2A	H2A	73.3°	175.1°
H1A2	C1A	C2A	O2A	74.2°	174.9°
H1A2	C1A	C2A	C3A	45.3°	55.0°
H1A2	C1A	C2A	H2A	165.1°	65.0°
O2A	C2A	C3A	H2A	120.6°	120.0°
O2A	C2A	C3A	O3A	92.3°	65.0°
O2A	C2A	C3A	H3A1	27.7°	55.0°
O2A	C2A	C3A	H3A2	149.5°	175.0°
C3A	C2A	O2A	H1	107.0°	60.0°
C2A	C3A	O3A	H3A1	120.0°	120.0°
C2A	C3A	O3A	H3A2	118.2°	120.0°
C2A	C3A	H3A1	H3A2	118.3°	120.0°
C2A	C3A	O3A	P	150.9°	180.0°
H2A	C2A	O2A	H1	12.8°	180.0°
H2A	C2A	C3A	O3A	28.3°	55.0°
H2A	C2A	C3A	H3A1	148.3°	175.0°
H2A	C2A	C3A	H3A2	89.9°	65.0°
O3A	C3A	H3A1	H3A2	118.3°	120.0°
C3A	O3A	P	O1B	89.2°	55.0°
C3A	O3A	P	O3B	29.5°	65.0°
C3A	O3A	P	O2B	147.1°	175.0°
H3A1	C3A	O3A	P	30.9°	60.0°
H3A2	C3A	O3A	P	90.9°	60.0°
O3A	P	O1B	O3B	120.0°	120.0°
O3A	P	O1B	O2B	119.1°	120.0°
O3A	P	O3B	O2B	116.8°	120.0°
O3A	P	O2B	C2B	106.5°	175.0°
O3A	P	O3B	H3B	62.3°	60.1°
O1B	P	O3B	O2B	124.6°	120.0°
O1B	P	O2B	C2B	13.3°	55.1°
O1B	P	O3B	H3B	179.2°	180.0°
O3B	P	O2B	C2B	134.3°	65.0°
O2B	P	O3B	H3B	54.6°	60.0°
P	O2B	C2B	C19	37.6°	180.0°
P	O2B	C2B	H2B1	82.4°	60.0°
P	O2B	C2B	H2B2	163.9°	60.1°
O2B	C2B	C19	H2B1	120.0°	120.1°
O2B	C2B	C19	H2B2	126.3°	119.9°
O2B	C2B	H2B1	H2B2	129.7°	120.0°
O2B	C2B	C19	N1	90.0°	66.5°
O2B	C2B	C19	H191	90.0°	173.5°
O2B	C2B	C19	H192	90.0°	53.4°
C19	C2B	H2B1	H2B2	129.6°	120.0°
C2B	C19	N1	H191	90.0°	120.0°
C2B	C19	N1	H192	90.0°	120.0°
C2B	C19	H191	H192	90.0°	120.0°
C2B	C19	N1	C20	90.0°	54.4°
C2B	C19	N1	C21	90.0°	174.4°
C2B	C19	N1	C22	90.0°	65.6°
H2B1	C2B	C19	N1	90.0°	53.5°
H2B1	C2B	C19	H191	90.0°	66.5°
H2B1	C2B	C19	H192	90.0°	173.5°
H2B2	C2B	C19	N1	90.0°	173.5°
H2B2	C2B	C19	H191	90.0°	53.6°
H2B2	C2B	C19	H192	90.0°	66.5°
C3	C2	H21	H22	118.7°	120.0°
C2	C3	C4	H31	120.0°	120.0°
C2	C3	C4	H32	119.0°	120.0°
C2	C3	H31	H32	119.0°	120.0°
C2	C3	C4	C5	166.9°	NaN°
C2	C3	C4	H41	73.1°	59.9°
C2	C3	C4	H42	45.1°	60.0°
H21	C2	C3	C4	122.0°	60.0°
H21	C2	C3	H31	118.0°	180.0°
H21	C2	C3	H32	3.0°	60.0°
H22	C2	C3	C4	0.6°	60.0°
H22	C2	C3	H31	120.6°	60.0°
H22	C2	C3	H32	118.4°	180.0°
C4	C3	H31	H32	119.0°	120.0°
C3	C4	C5	H41	120.0°	120.1°
C3	C4	C5	H42	121.8°	120.0°
C3	C4	H41	H42	122.0°	120.0°
C3	C4	C5	C6	162.2°	180.0°
C3	C4	C5	H51	77.8°	60.0°
C3	C4	C5	H52	44.6°	60.0°
H31	C3	C4	C5	46.9°	60.0°
H31	C3	C4	H41	166.9°	179.9°
H31	C3	C4	H42	74.9°	60.0°
H32	C3	C4	C5	74.1°	60.0°
H32	C3	C4	H41	45.9°	60.1°
H32	C3	C4	H42	164.1°	NaN°
C5	C4	H41	H42	121.9°	120.0°
C4	C5	C6	H51	120.0°	120.0°
C4	C5	C6	H52	117.6°	120.0°
C4	C5	H51	H52	117.8°	120.0°
C4	C5	C6	C7	136.0°	180.0°
C4	C5	C6	H61	16.0°	60.0°
C4	C5	C6	H62	103.1°	60.0°
H41	C4	C5	C6	42.2°	60.0°
H41	C4	C5	H51	162.2°	180.0°
H41	C4	C5	H52	75.4°	60.0°
H42	C4	C5	C6	76.0°	60.0°
H42	C4	C5	H51	44.0°	60.0°
H42	C4	C5	H52	166.4°	180.0°
C6	C5	H51	H52	117.8°	120.0°
C5	C6	C7	H61	120.0°	119.9°
C5	C6	C7	H62	120.9°	120.0°
C5	C6	H61	H62	120.9°	120.0°
C5	C6	C7	C8	155.6°	180.0°
C5	C6	C7	H71	84.3°	60.0°
C5	C6	C7	H72	36.4°	60.0°
H51	C5	C6	C7	104.0°	60.0°
H51	C5	C6	H61	136.0°	180.0°
H51	C5	C6	H62	16.9°	60.0°
H52	C5	C6	C7	18.3°	60.0°
H52	C5	C6	H61	101.7°	60.0°
H52	C5	C6	H62	139.3°	180.0°
C7	C6	H61	H62	121.0°	120.0°
C6	C7	C8	H71	120.0°	120.0°
C6	C7	C8	H72	119.3°	120.0°
C6	C7	H71	H72	119.3°	120.0°
C6	C7	C8	C9	158.4°	180.0°
C6	C7	C8	H81	38.4°	60.0°
C6	C7	C8	H82	81.3°	60.0°
H61	C6	C7	C8	35.7°	60.0°
H61	C6	C7	H71	155.7°	180.0°
H61	C6	C7	H72	83.6°	59.9°
H62	C6	C7	C8	83.4°	60.1°
H62	C6	C7	H71	36.6°	59.9°
H62	C6	C7	H72	157.3°	NaN°
C8	C7	H71	H72	119.3°	120.0°
C7	C8	C9	H81	120.0°	120.0°
C7	C8	C9	H82	120.4°	120.0°
C7	C8	H81	H82	120.4°	120.0°
C7	C8	C9	C10	177.2°	180.0°
C7	C8	C9	H91	62.8°	60.0°
C7	C8	C9	H92	58.3°	60.0°
H71	C7	C8	C9	81.6°	60.0°
H71	C7	C8	H81	158.4°	179.9°
H71	C7	C8	H82	38.7°	60.0°
H72	C7	C8	C9	39.1°	60.0°
H72	C7	C8	H81	80.9°	60.0°
H72	C7	C8	H82	159.4°	180.0°
C9	C8	H81	H82	120.4°	120.0°
C8	C9	C10	H91	120.0°	120.0°
C8	C9	C10	H92	118.9°	120.0°
C8	C9	H91	H92	119.0°	120.0°
C8	C9	C10	C11	157.6°	180.0°
C8	C9	C10	H101	37.6°	60.0°
C8	C9	C10	H102	79.2°	60.0°
H81	C8	C9	C10	57.2°	60.0°
H81	C8	C9	H91	177.2°	180.0°
H81	C8	C9	H92	61.7°	60.0°
H82	C8	C9	C10	62.4°	60.0°
H82	C8	C9	H91	57.6°	60.0°
H82	C8	C9	H92	178.7°	180.0°
C10	C9	H91	H92	119.0°	120.0°
C9	C10	C11	H101	120.0°	120.0°
C9	C10	C11	H102	123.2°	120.0°
C9	C10	H101	H102	123.7°	120.0°
C9	C10	C11	C12	152.8°	180.0°
C9	C10	C11	H111	32.8°	60.0°
C9	C10	C11	H112	88.5°	59.9°
H91	C9	C10	C11	82.4°	60.0°
H91	C9	C10	H101	157.6°	180.0°
H91	C9	C10	H102	40.8°	60.0°
H92	C9	C10	C11	38.7°	60.0°
H92	C9	C10	H101	81.3°	60.0°
H92	C9	C10	H102	161.9°	180.0°
C11	C10	H101	H102	123.7°	120.0°
C10	C11	C12	H111	120.0°	120.0°
C10	C11	C12	H112	118.6°	120.0°
C10	C11	H111	H112	118.7°	119.9°
C10	C11	C12	C13	30.4°	180.0°
C10	C11	C12	H121	89.6°	60.0°
C10	C11	C12	H122	147.0°	60.0°
H101	C10	C11	C12	87.2°	60.0°
H101	C10	C11	H111	152.8°	180.0°
H101	C10	C11	H112	31.5°	60.0°
H102	C10	C11	C12	29.7°	60.0°
H102	C10	C11	H111	90.3°	60.0°
H102	C10	C11	H112	148.3°	180.0°
C12	C11	H111	H112	118.7°	120.0°
C11	C12	C13	H121	120.0°	120.0°
C11	C12	C13	H122	116.6°	119.9°
C11	C12	H121	H122	117.0°	120.0°
C11	C12	C13	C14	167.1°	180.0°
C11	C12	C13	H131	47.2°	60.0°
C11	C12	C13	H132	71.2°	60.0°
H111	C11	C12	C13	150.4°	60.0°
H111	C11	C12	H121	30.4°	180.0°
H111	C11	C12	H122	93.0°	60.0°
H112	C11	C12	C13	88.2°	60.0°
H112	C11	C12	H121	151.8°	60.0°
H112	C11	C12	H122	28.4°	180.0°
C13	C12	H121	H122	117.0°	120.0°
C12	C13	C14	H131	120.0°	119.9°
C12	C13	C14	H132	121.7°	120.0°
C12	C13	H131	H132	121.8°	120.0°
C12	C13	C14	C15	180.0°	180.0°
C12	C13	C14	H141	60.0°	60.0°
C12	C13	C14	H142	59.9°	60.0°
H121	C12	C13	C14	72.9°	60.0°
H121	C12	C13	H131	167.1°	180.0°
H121	C12	C13	H132	48.8°	60.0°
H122	C12	C13	C14	50.6°	60.0°
H122	C12	C13	H131	69.4°	59.9°
H122	C12	C13	H132	172.2°	180.0°
C14	C13	H131	H132	121.8°	120.1°
C13	C14	C15	H141	120.0°	120.0°
C13	C14	C15	H142	120.1°	120.0°
C13	C14	H141	H142	120.1°	120.0°
C13	C14	C15	C16	148.2°	180.0°
C13	C14	C15	H151	28.2°	60.0°
C13	C14	C15	H152	90.4°	59.9°
H131	C13	C14	C15	60.1°	60.1°
H131	C13	C14	H141	180.0°	179.9°
H131	C13	C14	H142	60.1°	60.0°
H132	C13	C14	C15	58.3°	60.0°
H132	C13	C14	H141	61.7°	60.0°
H132	C13	C14	H142	178.4°	179.9°
C15	C14	H141	H142	120.1°	120.0°
C14	C15	C16	H151	120.0°	120.0°
C14	C15	C16	H152	121.4°	120.0°
C14	C15	H151	H152	121.4°	119.9°
C14	C15	C16	C17	160.9°	NaN°
C14	C15	C16	H161	40.9°	60.0°
C14	C15	C16	H162	79.8°	60.0°
H141	C14	C15	C16	91.8°	60.0°
H141	C14	C15	H151	148.2°	179.9°
H141	C14	C15	H152	29.5°	60.0°
H142	C14	C15	C16	28.1°	60.0°
H142	C14	C15	H151	91.9°	60.1°
H142	C14	C15	H152	149.4°	180.0°
C16	C15	H151	H152	121.4°	120.0°
C15	C16	C17	H161	120.0°	120.0°
C15	C16	C17	H162	119.4°	120.0°
C15	C16	H161	H162	119.4°	120.0°
C15	C16	C17	C18	75.6°	180.0°
C15	C16	C17	H171	44.5°	60.0°
C15	C16	C17	H172	165.2°	60.0°
H151	C15	C16	C17	79.1°	60.0°
H151	C15	C16	H161	160.9°	180.0°
H151	C15	C16	H162	40.3°	60.0°
H152	C15	C16	C17	39.5°	60.0°
H152	C15	C16	H161	80.5°	60.0°
H152	C15	C16	H162	158.9°	180.0°
C17	C16	H161	H162	119.4°	120.0°
C16	C17	C18	H171	120.0°	120.0°
C16	C17	C18	H172	119.3°	120.0°
C16	C17	H171	H172	119.3°	119.9°
C16	C17	C18	H181	84.4°	60.0°
C16	C17	C18	H182	155.6°	60.0°
C16	C17	C18	H183	35.6°	180.0°
H161	C16	C17	C18	164.4°	60.0°
H161	C16	C17	H171	75.6°	180.0°
H161	C16	C17	H172	45.2°	60.0°
H162	C16	C17	C18	43.9°	60.0°
H162	C16	C17	H171	163.9°	60.0°
H162	C16	C17	H172	75.4°	180.0°
C18	C17	H171	H172	119.3°	120.1°
C17	C18	H181	H182	120.0°	120.0°
C17	C18	H181	H183	120.0°	119.9°
C17	C18	H182	H183	120.0°	120.0°
H171	C17	C18	H181	35.6°	180.0°
H171	C17	C18	H182	84.4°	60.0°
H171	C17	C18	H183	155.6°	60.0°
H172	C17	C18	H181	156.3°	60.0°
H172	C17	C18	H182	36.3°	180.0°
H172	C17	C18	H183	83.7°	60.0°
H181	C18	H182	H183	120.0°	120.1°
N1	C19	H191	H192	90.0°	120.0°
C19	N1	C20	C21	90.0°	120.0°
C19	N1	C20	C22	90.0°	120.0°
C19	N1	C20	H201	90.0°	60.0°
C19	N1	C20	H202	90.0°	180.0°
C19	N1	C20	H203	90.0°	60.0°
C19	N1	C21	C22	90.0°	120.0°
C19	N1	C21	H211	90.0°	60.0°
C19	N1	C21	H212	90.0°	180.0°
C19	N1	C21	H213	90.0°	60.0°
C19	N1	C22	H221	90.0°	71.0°
C19	N1	C22	H222	90.0°	168.9°
C19	N1	C22	H223	90.0°	49.0°
H191	C19	N1	C20	90.0°	65.6°
H191	C19	N1	C21	90.0°	54.4°
H191	C19	N1	C22	90.0°	174.4°
H192	C19	N1	C20	90.0°	174.4°
H192	C19	N1	C21	90.0°	65.6°
H192	C19	N1	C22	90.0°	54.4°
N1	C20	H201	H202	90.0°	120.0°
N1	C20	H201	H203	90.0°	120.1°
N1	C20	H202	H203	90.0°	120.0°
C20	N1	C21	C22	90.0°	120.0°
C20	N1	C21	H211	90.0°	180.0°
C20	N1	C21	H212	90.0°	60.0°
C20	N1	C21	H213	90.0°	60.0°
C20	N1	C22	H221	90.0°	49.0°
C20	N1	C22	H222	90.0°	71.1°
C20	N1	C22	H223	90.0°	169.0°
H201	C20	H202	H203	90.0°	120.0°
H201	C20	N1	C21	90.0°	60.0°
H201	C20	N1	C22	90.0°	180.0°
H202	C20	N1	C21	90.0°	60.0°
H202	C20	N1	C22	90.0°	60.0°
H203	C20	N1	C21	90.0°	180.0°
H203	C20	N1	C22	90.0°	60.0°
N1	C21	H211	H212	90.0°	120.0°
N1	C21	H211	H213	90.0°	120.0°
N1	C21	H212	H213	90.0°	120.0°
C21	N1	C22	H221	90.0°	169.0°
C21	N1	C22	H222	90.0°	48.9°
C21	N1	C22	H223	90.0°	71.1°
H211	C21	H212	H213	90.0°	120.0°
H211	C21	N1	C22	90.0°	60.0°
H212	C21	N1	C22	90.0°	59.9°
H213	C21	N1	C22	90.0°	180.0°
N1	C22	H221	H222	90.0°	120.1°
N1	C22	H221	H223	90.0°	120.0°
N1	C22	H222	H223	90.0°	120.0°
H221	C22	H222	H223	90.0°	120.0°

Definition date:	2007-10-30
Last modified:	2009-09-09
Release status:	OBS
Processing site:	PDBJ
Replaced by:	LP3
Derived from:	2RKN