ETR

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	0.00Å	1.54Å
C1	C6	sing	0.00Å	1.53Å
C1	C16	sing	0.00Å	1.51Å
C1	C17	sing	0.00Å	1.53Å
C2	C3	sing	0.00Å	1.52Å
C2	H21	sing	0.00Å	1.12Å
C2	H22	sing	0.00Å	1.12Å
C3	C4	sing	0.00Å	1.51Å
C3	H31	sing	0.00Å	1.12Å
C3	H32	sing	0.00Å	1.12Å
C4	C5	sing	0.00Å	1.53Å
C4	H41	sing	0.00Å	1.12Å
C4	H42	sing	0.00Å	1.11Å
C5	C6	doub	0.00Å	1.37Å
C5	C18	sing	0.00Å	1.52Å
C6	C7	sing	0.00Å	1.47Å
C7	C8	doub	0.00Å	1.36Å
C7	H7	sing	0.00Å	1.10Å
C8	C9	sing	0.00Å	1.46Å
C8	H8	sing	0.00Å	1.10Å
C9	C10	doub	0.00Å	1.35Å
C9	C19	sing	0.00Å	1.52Å
C10	C11	sing	0.00Å	1.43Å
C10	H10	sing	0.00Å	1.10Å
C11	C12	doub	0.00Å	1.45Å
C11	H11	sing	0.00Å	1.10Å
C12	C13	sing	0.00Å	1.41Å
C12	H12	sing	0.00Å	1.10Å
C13	C14	doub	0.00Å	1.15Å
C13	C20	sing	0.00Å	1.43Å
C14	C15	sing	0.00Å	1.45Å
C14	H14	sing	0.00Å	1.10Å
C15	O	doub	0.00Å	1.38Å
C15	N	sing	0.00Å	1.10Å
N	C21	sing	0.00Å	1.58Å
N	HN	sing	0.00Å	1.02Å
C16	H161	sing	0.00Å	1.11Å
C16	H162	sing	0.00Å	1.12Å
C16	H163	sing	0.00Å	1.12Å
C17	H171	sing	0.00Å	1.11Å
C17	H172	sing	0.00Å	1.11Å
C17	H173	sing	0.00Å	1.12Å
C18	H181	sing	0.00Å	1.11Å
C18	H182	sing	0.00Å	1.12Å
C18	H183	sing	0.00Å	1.11Å
C19	H191	sing	0.00Å	1.11Å
C19	H192	sing	0.00Å	1.11Å
C19	H193	sing	0.00Å	1.12Å
C20	H201	sing	0.00Å	1.11Å
C20	H202	sing	0.00Å	1.12Å
C20	H203	sing	0.00Å	1.12Å
C21	C22	sing	0.00Å	1.49Å
C21	H211	sing	0.00Å	1.12Å
C21	H212	sing	0.00Å	1.12Å
C22	H221	sing	0.00Å	1.11Å
C22	H222	sing	0.00Å	1.11Å
C22	H223	sing	0.00Å	1.12Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	115.1°	90.0°
C2	C1	C16	88.6°	90.0°
C2	C1	C17	109.3°	90.0°
C1	C2	C3	114.3°	90.0°
C1	C2	H21	110.5°	90.0°
C1	C2	H22	110.5°	90.0°
C6	C1	C16	95.6°	90.0°
C6	C1	C17	128.8°	90.0°
C1	C6	C5	111.1°	90.0°
C1	C6	C7	134.9°	90.0°
C16	C1	C17	109.8°	90.0°
C1	C16	H161	88.6°	90.0°
C1	C16	H162	120.6°	90.0°
C1	C16	H163	120.6°	90.0°
C1	C17	H171	109.3°	90.0°
C1	C17	H172	112.2°	90.0°
C1	C17	H173	112.2°	90.0°
C3	C2	H21	110.4°	90.0°
C3	C2	H22	110.4°	90.0°
C2	C3	C4	110.1°	90.0°
C2	C3	H31	112.0°	90.0°
C2	C3	H32	112.0°	90.0°
H21	C2	H22	99.9°	90.0°
C4	C3	H31	112.0°	90.0°
C4	C3	H32	112.0°	90.0°
C3	C4	C5	108.0°	90.0°
C3	C4	H41	112.7°	90.0°
C3	C4	H42	112.8°	90.0°
H31	C3	H32	98.4°	90.0°
C5	C4	H41	112.7°	90.0°
C5	C4	H42	112.7°	90.0°
C4	C5	C6	121.9°	90.0°
C4	C5	C18	108.7°	90.0°
H41	C4	H42	97.7°	90.0°
C6	C5	C18	129.4°	90.0°
C5	C6	C7	109.8°	90.0°
C5	C18	H181	108.7°	90.0°
C5	C18	H182	112.5°	90.0°
C5	C18	H183	112.5°	90.0°
C6	C7	C8	112.2°	90.0°
C6	C7	H7	127.1°	90.0°
C8	C7	H7	120.7°	90.0°
C7	C8	C9	112.6°	90.0°
C7	C8	H8	120.6°	90.0°
C9	C8	H8	126.8°	90.0°
C8	C9	C10	107.4°	90.0°
C8	C9	C19	113.6°	90.0°
C10	C9	C19	138.9°	90.0°
C9	C10	C11	109.2°	90.0°
C9	C10	H10	123.2°	90.0°
C9	C19	H191	113.6°	90.0°
C9	C19	H192	110.7°	90.0°
C9	C19	H193	110.7°	90.0°
C11	C10	H10	127.6°	90.0°
C10	C11	C12	105.0°	90.0°
C10	C11	H11	127.0°	90.0°
C12	C11	H11	128.1°	90.0°
C11	C12	C13	123.7°	90.0°
C11	C12	H12	119.7°	90.0°
C13	C12	H12	116.6°	90.0°
C12	C13	C14	121.3°	90.0°
C12	C13	C20	113.7°	90.0°
C14	C13	C20	124.8°	90.0°
C13	C14	C15	114.6°	90.0°
C13	C14	H14	112.4°	90.0°
C13	C20	H201	113.7°	90.0°
C13	C20	H202	110.7°	90.0°
C13	C20	H203	110.6°	90.0°
C15	C14	H14	133.0°	90.0°
C14	C15	O	118.7°	90.0°
C14	C15	N	114.6°	90.0°
O	C15	N	126.4°	90.0°
C15	N	C21	120.0°	90.0°
C15	N	HN	102.9°	90.0°
C21	N	HN	137.1°	90.0°
N	C21	C22	97.6°	90.0°
N	C21	H211	116.8°	90.0°
N	C21	H212	116.8°	90.0°
H161	C16	H162	120.7°	90.0°
H161	C16	H163	120.6°	90.0°
H162	C16	H163	89.3°	90.0°
H171	C17	H172	112.3°	90.0°
H171	C17	H173	112.3°	90.0°
H172	C17	H173	98.2°	90.0°
H181	C18	H182	112.5°	90.0°
H181	C18	H183	112.5°	90.0°
H182	C18	H183	97.9°	90.0°
H191	C19	H192	110.7°	90.0°
H191	C19	H193	110.6°	90.0°
H192	C19	H193	99.6°	90.0°
H201	C20	H202	110.7°	90.0°
H201	C20	H203	110.7°	90.0°
H202	C20	H203	99.6°	90.0°
C22	C21	H211	116.9°	90.0°
C22	C21	H212	116.9°	90.0°
C21	C22	H221	97.5°	90.0°
C21	C22	H222	116.8°	90.0°
C21	C22	H223	116.8°	90.0°
H211	C21	H212	93.5°	90.0°
H221	C22	H222	116.9°	90.0°
H221	C22	H223	116.8°	90.0°
H222	C22	H223	93.6°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	C16	91.1°	90.0°
C2	C1	C6	C17	147.8°	90.0°
C2	C1	C16	C17	110.0°	90.0°
C1	C2	C3	H21	125.3°	90.0°
C1	C2	C3	H22	125.3°	90.0°
C1	C2	H21	H22	116.3°	90.0°
C1	C2	C3	C4	23.7°	90.0°
C1	C2	C3	H31	101.6°	90.0°
C1	C2	C3	H32	149.0°	90.0°
C2	C1	C6	C5	47.2°	90.0°
C2	C1	C6	C7	158.9°	90.0°
C2	C1	C16	H161	180.0°	90.0°
C2	C1	C16	H162	54.7°	90.0°
C2	C1	C16	H163	54.7°	90.0°
C2	C1	C17	H171	180.0°	90.0°
C2	C1	C17	H172	54.8°	90.0°
C2	C1	C17	H173	54.7°	90.0°
C6	C1	C16	C17	134.8°	90.0°
C6	C1	C2	C3	29.9°	90.0°
C6	C1	C2	H21	95.3°	90.0°
C6	C1	C2	H22	155.1°	90.0°
C1	C6	C5	C4	8.9°	90.0°
C1	C6	C5	C7	160.6°	90.0°
C1	C6	C5	C18	172.0°	90.0°
C1	C6	C7	C8	89.8°	90.0°
C1	C6	C7	H7	90.2°	90.0°
C6	C1	C16	H161	64.9°	90.0°
C6	C1	C16	H162	169.8°	90.0°
C6	C1	C16	H163	60.4°	90.0°
C6	C1	C17	H171	30.7°	90.0°
C6	C1	C17	H172	94.5°	90.0°
C6	C1	C17	H173	156.0°	90.0°
C16	C1	C2	C3	125.4°	90.0°
C16	C1	C2	H21	0.1°	90.0°
C16	C1	C2	H22	109.4°	90.0°
C16	C1	C6	C5	138.3°	90.0°
C16	C1	C6	C7	67.9°	90.0°
C1	C16	H161	H162	125.3°	90.0°
C1	C16	H161	H163	125.2°	90.0°
C1	C16	H162	H163	125.7°	90.0°
C16	C1	C17	H171	84.3°	90.0°
C16	C1	C17	H172	150.4°	90.0°
C16	C1	C17	H173	41.0°	90.0°
C17	C1	C2	C3	124.1°	90.0°
C17	C1	C2	H21	110.7°	90.0°
C17	C1	C2	H22	1.2°	90.0°
C17	C1	C6	C5	100.7°	90.0°
C17	C1	C6	C7	53.2°	90.0°
C17	C1	C16	H161	70.0°	90.0°
C17	C1	C16	H162	55.4°	90.0°
C17	C1	C16	H163	164.8°	90.0°
C1	C17	H171	H172	125.2°	90.0°
C1	C17	H171	H173	125.3°	90.0°
C1	C17	H172	H173	118.2°	90.0°
C3	C2	H21	H22	116.2°	90.0°
C2	C3	C4	H31	125.3°	90.0°
C2	C3	C4	H32	125.3°	90.0°
C2	C3	H31	H32	117.9°	90.0°
C2	C3	C4	C5	58.9°	90.0°
C2	C3	C4	H41	175.8°	90.0°
C2	C3	C4	H42	66.3°	90.0°
H21	C2	C3	C4	149.0°	90.0°
H21	C2	C3	H31	23.7°	90.0°
H21	C2	C3	H32	85.7°	90.0°
H22	C2	C3	C4	101.6°	90.0°
H22	C2	C3	H31	133.1°	90.0°
H22	C2	C3	H32	23.7°	90.0°
C4	C3	H31	H32	117.9°	90.0°
C3	C4	C5	H41	125.3°	90.0°
C3	C4	C5	H42	125.3°	90.0°
C3	C4	H41	H42	118.7°	90.0°
C3	C4	C5	C6	44.4°	90.0°
C3	C4	C5	C18	134.9°	90.0°
H31	C3	C4	C5	66.3°	90.0°
H31	C3	C4	H41	58.9°	90.0°
H31	C3	C4	H42	168.4°	90.0°
H32	C3	C4	C5	175.7°	90.0°
H32	C3	C4	H41	50.5°	90.0°
H32	C3	C4	H42	59.0°	90.0°
C5	C4	H41	H42	118.6°	90.0°
C4	C5	C6	C18	179.2°	90.0°
C4	C5	C6	C7	169.5°	90.0°
C4	C5	C18	H181	180.0°	90.0°
C4	C5	C18	H182	54.7°	90.0°
C4	C5	C18	H183	54.7°	90.0°
H41	C4	C5	C6	169.7°	90.0°
H41	C4	C5	C18	9.6°	90.0°
H42	C4	C5	C6	80.9°	90.0°
H42	C4	C5	C18	99.8°	90.0°
C5	C6	C7	C8	64.3°	90.0°
C5	C6	C7	H7	115.7°	90.0°
C6	C5	C18	H181	0.7°	90.0°
C6	C5	C18	H182	124.5°	90.0°
C6	C5	C18	H183	126.0°	90.0°
C18	C5	C6	C7	11.3°	90.0°
C5	C18	H181	H182	125.2°	90.0°
C5	C18	H181	H183	125.3°	90.0°
C5	C18	H182	H183	118.4°	90.0°
C6	C7	C8	H7	180.0°	90.0°
C6	C7	C8	C9	168.8°	90.0°
C6	C7	C8	H8	11.2°	90.0°
C7	C8	C9	H8	180.0°	90.0°
C7	C8	C9	C10	175.7°	90.0°
C7	C8	C9	C19	1.2°	90.0°
H7	C7	C8	C9	11.2°	90.0°
H7	C7	C8	H8	168.8°	90.0°
C8	C9	C10	C19	175.7°	90.0°
C8	C9	C10	C11	174.1°	90.0°
C8	C9	C10	H10	6.0°	90.0°
C8	C9	C19	H191	179.9°	90.0°
C8	C9	C19	H192	54.7°	90.0°
C8	C9	C19	H193	54.7°	90.0°
H8	C8	C9	C10	4.2°	90.0°
H8	C8	C9	C19	178.9°	90.0°
C9	C10	C11	H10	179.9°	90.0°
C9	C10	C11	C12	177.1°	90.0°
C9	C10	C11	H11	2.8°	90.0°
C10	C9	C19	H191	4.4°	90.0°
C10	C9	C19	H192	129.8°	90.0°
C10	C9	C19	H193	120.8°	90.0°
C19	C9	C10	C11	10.2°	90.0°
C19	C9	C10	H10	169.7°	90.0°
C9	C19	H191	H192	125.3°	90.0°
C9	C19	H191	H193	125.2°	90.0°
C9	C19	H192	H193	116.5°	90.0°
C10	C11	C12	H11	179.9°	90.0°
C10	C11	C12	C13	179.6°	90.0°
C10	C11	C12	H12	0.5°	90.0°
H10	C10	C11	C12	2.8°	90.0°
H10	C10	C11	H11	177.3°	90.0°
C11	C12	C13	H12	180.0°	90.0°
C11	C12	C13	C14	175.7°	90.0°
C11	C12	C13	C20	8.0°	90.0°
H11	C11	C12	C13	0.5°	90.0°
H11	C11	C12	H12	179.5°	90.0°
C12	C13	C14	C20	175.9°	90.0°
C12	C13	C14	C15	178.8°	90.0°
C12	C13	C14	H14	1.2°	90.0°
C12	C13	C20	H201	180.0°	90.0°
C12	C13	C20	H202	54.7°	90.0°
C12	C13	C20	H203	54.7°	90.0°
H12	C12	C13	C14	4.3°	90.0°
H12	C12	C13	C20	172.1°	90.0°
C13	C14	C15	H14	180.0°	90.0°
C13	C14	C15	O	2.3°	90.0°
C13	C14	C15	N	171.8°	90.0°
C14	C13	C20	H201	3.8°	90.0°
C14	C13	C20	H202	121.5°	90.0°
C14	C13	C20	H203	129.1°	90.0°
C20	C13	C14	C15	5.3°	90.0°
C20	C13	C14	H14	174.7°	90.0°
C13	C20	H201	H202	125.3°	90.0°
C13	C20	H201	H203	125.3°	90.0°
C13	C20	H202	H203	116.5°	90.0°
C14	C15	O	N	173.4°	90.0°
C14	C15	N	C21	129.6°	90.0°
C14	C15	N	HN	50.3°	90.0°
H14	C14	C15	O	177.7°	90.0°
H14	C14	C15	N	8.2°	90.0°
O	C15	N	C21	44.0°	90.0°
O	C15	N	HN	136.1°	90.0°
C15	N	C21	HN	179.9°	90.0°
C15	N	C21	C22	99.0°	90.0°
C15	N	C21	H211	26.3°	90.0°
C15	N	C21	H212	135.7°	90.0°
N	C21	C22	H211	125.2°	90.0°
N	C21	C22	H212	125.3°	90.0°
N	C21	H211	H212	122.5°	90.0°
N	C21	C22	H221	180.0°	90.0°
N	C21	C22	H222	54.7°	90.0°
N	C21	C22	H223	54.8°	90.0°
HN	N	C21	C22	81.1°	90.0°
HN	N	C21	H211	153.6°	90.0°
HN	N	C21	H212	44.2°	90.0°
H161	C16	H162	H163	125.7°	90.0°
H171	C17	H172	H173	118.3°	90.0°
H181	C18	H182	H183	118.4°	90.0°
H191	C19	H192	H193	116.5°	90.0°
H201	C20	H202	H203	116.5°	90.0°
C22	C21	H211	H212	122.6°	90.0°
C21	C22	H221	H222	125.2°	90.0°
C21	C22	H221	H223	125.2°	90.0°
C21	C22	H222	H223	122.5°	90.0°
H211	C21	C22	H221	54.7°	90.0°
H211	C21	C22	H222	180.0°	90.0°
H211	C21	C22	H223	70.5°	90.0°
H212	C21	C22	H221	54.7°	90.0°
H212	C21	C22	H222	70.5°	90.0°
H212	C21	C22	H223	180.0°	90.0°
H221	C22	H222	H223	122.6°	90.0°

Definition date:	1999-07-08
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1ERB