ABX

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.54Å	1.54Å
C1	C4	sing	1.55Å	1.52Å
C1	C13	sing	1.51Å	1.54Å
C1	H1	sing	1.09Å	1.12Å
C2	N1	sing	1.48Å	1.48Å
C2	C8	sing	1.53Å	1.56Å
C2	H2	sing	1.09Å	1.12Å
N1	C3	sing	1.48Å	1.47Å
N1	HN1	sing	1.01Å	1.02Å
C3	C4	sing	1.55Å	1.53Å
C3	C5	sing	1.51Å	1.54Å
C3	H3	sing	1.09Å	1.12Å
C4	H41	sing	1.09Å	1.11Å
C4	H42	sing	1.09Å	1.12Å
C5	O1	sing	1.34Å	1.33Å
C5	O2	doub	1.21Å	1.19Å
O1	HO1	sing	0.97Å	0.95Å
N2	C6	sing	1.35Å	1.37Å
N2	C8	sing	1.47Å	1.48Å
N2	HN2	sing	0.97Å	1.02Å
C6	C7	sing	1.51Å	1.53Å
C6	O3	doub	1.21Å	1.22Å
C7	H71	sing	1.09Å	1.11Å
C7	H72	sing	1.09Å	1.12Å
C7	H73	sing	1.09Å	1.12Å
C8	C9	sing	1.53Å	1.56Å
C8	H8	sing	1.09Å	1.11Å
C9	C10	sing	1.53Å	1.55Å
C9	H91	sing	1.09Å	1.11Å
C9	H92	sing	1.09Å	1.12Å
C10	C11	sing	1.53Å	1.55Å
C10	C12	sing	1.53Å	1.54Å
C10	H10	sing	1.09Å	1.11Å
C11	H111	sing	1.09Å	1.12Å
C11	H112	sing	1.09Å	1.12Å
C11	H113	sing	1.09Å	1.12Å
C12	H121	sing	1.09Å	1.12Å
C12	H122	sing	1.09Å	1.12Å
C12	H123	sing	1.09Å	1.11Å
C13	O4	doub	1.21Å	1.20Å
C13	O5	sing	1.34Å	1.33Å
O5	C14	sing	1.45Å	1.43Å
C14	H141	sing	1.09Å	1.11Å
C14	H142	sing	1.09Å	1.12Å
C14	H143	sing	1.09Å	1.11Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C4	103.7°	103.2°
C2	C1	C13	115.0°	110.7°
C2	C1	H1	110.1°	110.7°
C1	C2	N1	104.3°	107.1°
C1	C2	C8	115.5°	110.3°
C1	C2	H2	110.3°	109.7°
C4	C1	C13	110.3°	110.7°
C4	C1	H1	114.8°	110.7°
C1	C4	C3	102.7°	101.7°
C1	C4	H41	114.8°	111.0°
C1	C4	H42	114.8°	111.0°
C13	C1	H1	103.5°	110.6°
C1	C13	O4	125.7°	120.0°
C1	C13	O5	110.0°	120.0°
N1	C2	C8	112.8°	109.9°
N1	C2	H2	113.0°	109.9°
C2	N1	C3	108.0°	108.6°
C2	N1	HN1	112.8°	106.6°
C8	C2	H2	101.3°	109.9°
C2	C8	N2	110.1°	109.5°
C2	C8	C9	97.4°	109.4°
C2	C8	H8	116.2°	109.5°
C3	N1	HN1	112.7°	106.7°
N1	C3	C4	108.4°	104.8°
N1	C3	C5	109.5°	110.5°
N1	C3	H3	111.2°	110.4°
C4	C3	C5	112.4°	110.4°
C4	C3	H3	108.3°	110.4°
C3	C4	H41	114.8°	111.0°
C3	C4	H42	114.8°	110.9°
C5	C3	H3	107.1°	110.3°
C3	C5	O1	113.2°	120.0°
C3	C5	O2	122.5°	120.0°
H41	C4	H42	95.7°	110.9°
O1	C5	O2	124.3°	120.0°
C5	O1	HO1	113.2°	120.0°
C6	N2	C8	122.5°	120.0°
C6	N2	HN2	114.8°	120.0°
N2	C6	C7	115.0°	120.0°
N2	C6	O3	124.3°	120.0°
C8	N2	HN2	122.7°	119.9°
N2	C8	C9	108.1°	109.5°
N2	C8	H8	106.8°	109.5°
C7	C6	O3	120.8°	120.0°
C6	C7	H71	110.2°	109.5°
C6	C7	H72	115.0°	109.5°
C6	C7	H73	110.2°	109.4°
H71	C7	H72	110.2°	109.5°
H71	C7	H73	100.0°	109.4°
H72	C7	H73	110.2°	109.5°
C9	C8	H8	118.0°	109.5°
C8	C9	C10	109.5°	109.5°
C8	C9	H91	112.2°	109.4°
C8	C9	H92	112.2°	109.5°
C10	C9	H91	112.2°	109.4°
C10	C9	H92	112.2°	109.5°
C9	C10	C11	109.6°	109.5°
C9	C10	C12	110.6°	109.5°
C9	C10	H10	108.7°	109.4°
H91	C9	H92	98.3°	109.4°
C11	C10	C12	109.7°	109.5°
C11	C10	H10	109.6°	109.4°
C10	C11	H111	112.1°	109.4°
C10	C11	H112	109.6°	109.5°
C10	C11	H113	112.2°	109.4°
C12	C10	H10	108.7°	109.5°
C10	C12	H121	111.8°	109.4°
C10	C12	H122	110.6°	109.4°
C10	C12	H123	111.8°	109.5°
H111	C11	H112	112.2°	109.5°
H111	C11	H113	98.3°	109.5°
H112	C11	H113	112.1°	109.5°
H121	C12	H122	111.8°	109.4°
H121	C12	H123	98.6°	109.5°
H122	C12	H123	111.8°	109.5°
O4	C13	O5	124.2°	120.0°
C13	O5	C14	120.9°	120.0°
O5	C14	H141	108.1°	109.5°
O5	C14	H142	120.9°	109.5°
O5	C14	H143	108.1°	109.5°
H141	C14	H142	108.1°	109.5°
H141	C14	H143	101.8°	109.5°
H142	C14	H143	108.1°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C4	C13	123.6°	118.5°
C2	C1	C4	H1	120.1°	118.5°
C2	C1	C13	H1	120.0°	123.1°
C1	C2	N1	C8	126.1°	119.8°
C1	C2	N1	H2	119.8°	119.1°
C1	C2	C8	H2	119.1°	121.1°
C1	C2	N1	C3	21.4°	1.3°
C1	C2	N1	HN1	146.7°	115.8°
C2	C1	C4	C3	34.0°	35.6°
C2	C1	C4	H41	159.3°	82.5°
C2	C1	C4	H42	91.2°	153.6°
C1	C2	C8	N2	59.1°	53.1°
C1	C2	C8	C9	171.5°	173.1°
C1	C2	C8	H8	62.4°	66.9°
C2	C1	C13	O4	57.4°	2.4°
C2	C1	C13	O5	127.5°	177.6°
C4	C1	C13	H1	123.2°	123.1°
C4	C1	C2	N1	34.8°	22.0°
C4	C1	C2	C8	159.2°	141.6°
C4	C1	C2	H2	86.8°	97.2°
C1	C4	C3	N1	21.7°	37.1°
C1	C4	C3	H41	125.3°	118.1°
C1	C4	C3	H42	125.3°	118.1°
C1	C4	C3	C5	142.8°	156.0°
C1	C4	C3	H3	99.1°	81.8°
C1	C4	H41	H42	120.7°	123.9°
C4	C1	C13	O4	59.3°	116.2°
C4	C1	C13	O5	115.8°	63.8°
C13	C1	C2	N1	155.3°	140.5°
C13	C1	C2	C8	80.4°	99.9°
C13	C1	C2	H2	33.6°	21.3°
C13	C1	C4	C3	157.6°	154.1°
C13	C1	C4	H41	77.1°	36.0°
C13	C1	C4	H42	32.3°	87.9°
C1	C13	O4	O5	174.5°	180.0°
C1	C13	O5	C14	177.7°	180.0°
H1	C1	C2	N1	88.4°	96.4°
H1	C1	C2	C8	36.0°	23.2°
H1	C1	C2	H2	150.0°	144.4°
H1	C1	C4	C3	86.1°	82.9°
H1	C1	C4	H41	39.2°	159.0°
H1	C1	C4	H42	148.7°	35.1°
H1	C1	C13	O4	177.5°	120.7°
H1	C1	C13	O5	7.4°	59.3°
N1	C2	C8	H2	121.1°	121.0°
C2	N1	C3	HN1	125.3°	114.5°
C2	N1	C3	C4	0.0°	24.3°
C2	N1	C3	C5	122.9°	143.1°
C2	N1	C3	H3	118.9°	94.6°
N1	C2	C8	N2	178.9°	171.0°
N1	C2	C8	C9	68.7°	69.0°
N1	C2	C8	H8	57.4°	51.0°
C8	C2	N1	C3	147.5°	118.6°
C8	C2	N1	HN1	87.3°	4.0°
C2	C8	N2	C6	121.7°	150.5°
C2	C8	N2	C9	105.2°	120.0°
C2	C8	N2	H8	126.9°	120.0°
C2	C8	N2	HN2	58.4°	29.5°
C2	C8	C9	H8	124.9°	120.0°
C2	C8	C9	C10	179.8°	66.7°
C2	C8	C9	H91	54.6°	173.3°
C2	C8	C9	H92	54.9°	53.3°
H2	C2	N1	C3	98.4°	120.4°
H2	C2	N1	HN1	26.9°	125.1°
H2	C2	C8	N2	60.0°	68.0°
H2	C2	C8	C9	52.4°	52.0°
H2	C2	C8	H8	178.5°	172.0°
N1	C3	C4	C5	121.1°	118.9°
N1	C3	C4	H3	120.8°	118.9°
N1	C3	C5	H3	120.7°	122.3°
N1	C3	C4	H41	147.0°	81.0°
N1	C3	C4	H42	103.6°	155.2°
N1	C3	C5	O1	179.0°	164.5°
N1	C3	C5	O2	0.6°	15.4°
HN1	N1	C3	C4	125.3°	138.8°
HN1	N1	C3	C5	2.4°	102.4°
HN1	N1	C3	H3	115.8°	19.9°
C4	C3	C5	H3	118.8°	122.3°
C3	C4	H41	H42	120.6°	123.8°
C4	C3	C5	O1	58.5°	80.0°
C4	C3	C5	O2	121.1°	100.0°
C5	C3	C4	H41	91.9°	37.9°
C5	C3	C4	H42	17.5°	85.9°
C3	C5	O1	O2	179.6°	179.9°
C3	C5	O1	HO1	180.0°	180.0°
H3	C3	C4	H41	26.2°	160.1°
H3	C3	C4	H42	135.7°	36.3°
H3	C3	C5	O1	60.3°	42.2°
H3	C3	C5	O2	120.1°	137.7°
O2	C5	O1	HO1	0.4°	0.1°
C6	N2	C8	HN2	180.0°	180.0°
N2	C6	C7	O3	179.6°	180.0°
N2	C6	C7	H71	54.7°	0.1°
N2	C6	C7	H72	180.0°	120.0°
N2	C6	C7	H73	54.7°	120.0°
C6	N2	C8	C9	133.1°	89.6°
C6	N2	C8	H8	5.3°	30.5°
C8	N2	C6	C7	179.5°	174.9°
C8	N2	C6	O3	0.1°	5.0°
N2	C8	C9	H8	121.1°	120.0°
N2	C8	C9	C10	66.2°	173.3°
N2	C8	C9	H91	168.6°	53.3°
N2	C8	C9	H92	59.1°	66.7°
HN2	N2	C6	C7	0.5°	5.1°
HN2	N2	C6	O3	179.9°	175.0°
HN2	N2	C8	C9	46.9°	90.5°
HN2	N2	C8	H8	174.7°	149.5°
C6	C7	H71	H72	128.0°	120.1°
C6	C7	H71	H73	116.0°	119.9°
C6	C7	H72	H73	125.2°	120.0°
O3	C6	C7	H71	125.7°	180.0°
O3	C6	C7	H72	0.4°	60.0°
O3	C6	C7	H73	124.9°	60.1°
H71	C7	H72	H73	109.5°	120.0°
C8	C9	C10	H91	125.2°	120.0°
C8	C9	C10	H92	125.2°	120.1°
C8	C9	H91	H92	118.1°	120.0°
C8	C9	C10	C11	156.7°	61.4°
C8	C9	C10	C12	82.3°	178.6°
C8	C9	C10	H10	36.9°	58.6°
H8	C8	C9	C10	55.0°	53.2°
H8	C8	C9	H91	70.3°	66.7°
H8	C8	C9	H92	179.8°	173.3°
C10	C9	H91	H92	118.2°	120.0°
C9	C10	C11	C12	121.6°	120.1°
C9	C10	C11	H10	119.2°	119.9°
C9	C10	C12	H10	119.2°	120.0°
C9	C10	C11	H111	54.7°	64.6°
C9	C10	C11	H112	180.0°	175.4°
C9	C10	C11	H113	54.8°	55.4°
C9	C10	C12	H121	54.7°	60.0°
C9	C10	C12	H122	180.0°	179.9°
C9	C10	C12	H123	54.7°	60.0°
H91	C9	C10	C11	78.0°	58.6°
H91	C9	C10	C12	43.0°	61.4°
H91	C9	C10	H10	162.2°	178.5°
H92	C9	C10	C11	31.5°	178.5°
H92	C9	C10	C12	152.5°	58.5°
H92	C9	C10	H10	88.3°	61.5°
C11	C10	C12	H10	119.8°	120.0°
C10	C11	H111	H112	123.9°	120.0°
C10	C11	H111	H113	118.1°	119.9°
C10	C11	H112	H113	125.3°	120.0°
C11	C10	C12	H121	175.8°	180.0°
C11	C10	C12	H122	59.0°	60.0°
C11	C10	C12	H123	66.3°	60.1°
C12	C10	C11	H111	66.8°	55.5°
C12	C10	C11	H112	58.4°	64.6°
C12	C10	C11	H113	176.3°	175.4°
C10	C12	H121	H122	124.6°	119.9°
C10	C12	H121	H123	117.7°	120.0°
C10	C12	H122	H123	125.3°	120.0°
H10	C10	C11	H111	173.9°	175.5°
H10	C10	C11	H112	60.8°	55.4°
H10	C10	C11	H113	64.5°	64.6°
H10	C10	C12	H121	64.4°	60.0°
H10	C10	C12	H122	60.8°	60.0°
H10	C10	C12	H123	173.9°	180.0°
H111	C11	H112	H113	109.5°	120.0°
H121	C12	H122	H123	109.5°	120.0°
O4	C13	O5	C14	2.5°	0.0°
C13	O5	C14	H141	54.8°	60.0°
C13	O5	C14	H142	180.0°	60.0°
C13	O5	C14	H143	54.7°	180.0°
O5	C14	H141	H142	132.5°	120.0°
O5	C14	H141	H143	113.8°	120.0°
O5	C14	H142	H143	125.3°	120.0°
H141	C14	H142	H143	109.5°	120.0°

Definition date:	2004-10-18
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1XOE