LIK

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C21	sing	1.34Å	1.26Å
O1	HO1	sing	0.97Å	0.95Å
C21	O2	doub	1.21Å	1.26Å
C21	C14	sing	1.51Å	1.49Å
C14	C12	sing	1.51Å	1.50Å
C14	H141	sing	1.09Å	1.10Å
C14	H142	sing	1.09Å	1.10Å
C12	CC1	doub	1.31Å	1.31Å
C12	C7	sing	1.51Å	1.49Å
CC1	HC11	sing	1.08Å	1.08Å
CC1	HC12	sing	1.08Å	1.08Å
C7	C1	sing	1.53Å	1.53Å
C7	H71	sing	1.09Å	1.10Å
C7	H72	sing	1.09Å	1.10Å
C1	C2	sing	1.51Å	1.52Å
C1	H11	sing	1.09Å	1.10Å
C1	H12	sing	1.09Å	1.10Å
C2	CC3	doub	1.31Å	1.33Å
C2	C3	sing	1.51Å	1.50Å
CC3	HC31	sing	1.08Å	1.08Å
CC3	HC32	sing	1.08Å	1.08Å
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	H61	sing	1.09Å	1.10Å
C6	H62	sing	1.09Å	1.10Å
C6	H63	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C21	O1	HO1	109.5°	119.9°
O1	C21	O2	126.2°	120.1°
O1	C21	C14	117.0°	120.0°
O2	C21	C14	116.4°	120.0°
C21	C14	C12	120.0°	109.5°
C21	C14	H141	103.7°	109.5°
C21	C14	H142	106.1°	109.5°
C12	C14	H141	103.7°	109.5°
C12	C14	H142	106.1°	109.5°
C14	C12	CC1	123.0°	120.0°
C14	C12	C7	118.5°	120.0°
H141	C14	H142	118.1°	109.5°
CC1	C12	C7	118.6°	120.0°
C12	CC1	HC11	125.4°	120.0°
C12	CC1	HC12	109.3°	120.0°
C12	C7	C1	112.7°	109.5°
C12	C7	H71	107.6°	109.5°
C12	C7	H72	108.4°	109.4°
HC11	CC1	HC12	125.3°	120.0°
C1	C7	H71	107.7°	109.5°
C1	C7	H72	108.4°	109.5°
C7	C1	C2	113.2°	109.5°
C7	C1	H11	107.4°	109.5°
C7	C1	H12	108.2°	109.5°
H71	C7	H72	112.1°	109.5°
C2	C1	H11	107.4°	109.5°
C2	C1	H12	108.2°	109.4°
C1	C2	CC3	120.6°	120.0°
C1	C2	C3	119.9°	120.0°
H11	C1	H12	112.5°	109.5°
CC3	C2	C3	119.4°	120.0°
C2	CC3	HC31	125.8°	120.0°
C2	CC3	HC32	108.4°	120.0°
C2	C3	C4	112.6°	109.5°
C2	C3	H31	107.7°	109.5°
C2	C3	H32	108.5°	109.4°
HC31	CC3	HC32	125.8°	120.0°
C4	C3	H31	107.8°	109.5°
C4	C3	H32	108.4°	109.5°
C3	C4	C5	113.4°	109.5°
C3	C4	H41	107.3°	109.5°
C3	C4	H42	108.2°	109.5°
H31	C3	H32	111.9°	109.5°
C5	C4	H41	107.3°	109.5°
C5	C4	H42	108.2°	109.5°
C4	C5	C6	111.6°	109.5°
C4	C5	H51	108.3°	109.5°
C4	C5	H52	108.8°	109.5°
H41	C4	H42	112.6°	109.4°
C6	C5	H51	108.3°	109.5°
C6	C5	H52	108.8°	109.5°
C5	C6	H61	109.4°	109.5°
C5	C6	H62	109.5°	109.5°
C5	C6	H63	109.5°	109.5°
H51	C5	H52	111.1°	109.5°
H61	C6	H62	109.5°	109.5°
H61	C6	H63	109.4°	109.4°
H62	C6	H63	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C21	O2	C14	173.5°	180.0°
O1	C21	C14	C12	81.0°	180.0°
O1	C21	C14	H141	164.1°	60.0°
O1	C21	C14	H142	39.0°	60.0°
HO1	O1	C21	O2	0.0°	0.0°
HO1	O1	C21	C14	173.4°	180.0°
O2	C21	C14	C12	104.9°	0.0°
O2	C21	C14	H141	10.0°	120.0°
O2	C21	C14	H142	135.1°	120.0°
C21	C14	C12	H141	114.9°	120.0°
C21	C14	C12	H142	120.0°	120.0°
C21	C14	H141	H142	116.9°	120.0°
C21	C14	C12	CC1	3.6°	95.0°
C21	C14	C12	C7	178.1°	85.0°
C12	C14	H141	H142	117.0°	120.0°
C14	C12	CC1	C7	178.3°	180.0°
C14	C12	CC1	HC11	0.0°	0.0°
C14	C12	CC1	HC12	180.0°	180.0°
C14	C12	C7	C1	18.1°	85.0°
C14	C12	C7	H71	136.7°	155.0°
C14	C12	C7	H72	101.9°	35.0°
H141	C14	C12	CC1	111.3°	145.0°
H141	C14	C12	C7	67.0°	35.0°
H142	C14	C12	CC1	123.6°	25.0°
H142	C14	C12	C7	58.1°	155.0°
C12	CC1	HC11	HC12	180.0°	180.0°
CC1	C12	C7	C1	163.5°	95.0°
CC1	C12	C7	H71	44.9°	25.0°
CC1	C12	C7	H72	76.5°	145.0°
C7	C12	CC1	HC11	178.3°	180.0°
C7	C12	CC1	HC12	1.7°	0.0°
C12	C7	C1	H71	118.6°	120.0°
C12	C7	C1	H72	120.0°	120.0°
C12	C7	H71	H72	119.1°	120.0°
C12	C7	C1	C2	56.7°	180.0°
C12	C7	C1	H11	175.1°	60.0°
C12	C7	C1	H12	63.3°	60.0°
C1	C7	H71	H72	119.1°	120.1°
C7	C1	C2	H11	118.4°	120.0°
C7	C1	C2	H12	120.0°	120.0°
C7	C1	H11	H12	118.9°	120.1°
C7	C1	C2	CC3	35.5°	95.0°
C7	C1	C2	C3	145.5°	85.0°
H71	C7	C1	C2	61.9°	60.0°
H71	C7	C1	H11	56.5°	180.0°
H71	C7	C1	H12	178.1°	59.9°
H72	C7	C1	C2	176.7°	60.0°
H72	C7	C1	H11	64.9°	59.9°
H72	C7	C1	H12	56.7°	180.0°
C2	C1	H11	H12	119.0°	120.0°
C1	C2	CC3	C3	179.0°	180.0°
C1	C2	CC3	HC31	0.0°	0.1°
C1	C2	CC3	HC32	180.0°	179.9°
C1	C2	C3	C4	136.8°	85.0°
C1	C2	C3	H31	104.5°	155.0°
C1	C2	C3	H32	16.8°	35.0°
H11	C1	C2	CC3	82.8°	145.0°
H11	C1	C2	C3	96.1°	35.0°
H12	C1	C2	CC3	155.5°	25.0°
H12	C1	C2	C3	25.5°	155.0°
C2	CC3	HC31	HC32	180.0°	179.9°
CC3	C2	C3	C4	44.2°	95.0°
CC3	C2	C3	H31	74.4°	25.0°
CC3	C2	C3	H32	164.2°	145.0°
C3	C2	CC3	HC31	178.9°	179.9°
C3	C2	CC3	HC32	1.1°	0.1°
C2	C3	C4	H31	118.7°	120.0°
C2	C3	C4	H32	120.0°	120.0°
C2	C3	H31	H32	119.2°	119.9°
C2	C3	C4	C5	163.7°	180.0°
C2	C3	C4	H41	78.0°	59.9°
C2	C3	C4	H42	43.7°	60.0°
C4	C3	H31	H32	119.1°	120.0°
C3	C4	C5	H41	118.3°	120.1°
C3	C4	C5	H42	120.0°	120.0°
C3	C4	H41	H42	118.9°	120.0°
C3	C4	C5	C6	172.2°	180.0°
C3	C4	C5	H51	53.1°	60.0°
C3	C4	C5	H52	67.8°	60.0°
H31	C3	C4	C5	45.1°	60.0°
H31	C3	C4	H41	163.4°	179.9°
H31	C3	C4	H42	74.9°	60.0°
H32	C3	C4	C5	76.3°	60.0°
H32	C3	C4	H41	42.0°	60.0°
H32	C3	C4	H42	163.8°	180.0°
C5	C4	H41	H42	118.9°	120.0°
C4	C5	C6	H51	119.1°	120.0°
C4	C5	C6	H52	120.0°	120.0°
C4	C5	H51	H52	119.4°	120.0°
C4	C5	C6	H61	56.2°	180.0°
C4	C5	C6	H62	176.2°	60.0°
C4	C5	C6	H63	63.8°	60.0°
H41	C4	C5	C6	69.5°	59.9°
H41	C4	C5	H51	171.4°	180.0°
H41	C4	C5	H52	50.5°	60.0°
H42	C4	C5	C6	52.2°	60.0°
H42	C4	C5	H51	66.9°	60.0°
H42	C4	C5	H52	172.2°	180.0°
C6	C5	H51	H52	119.4°	120.0°
C5	C6	H61	H62	120.0°	120.0°
C5	C6	H61	H63	120.0°	120.0°
C5	C6	H62	H63	120.0°	120.0°
H51	C5	C6	H61	62.9°	60.0°
H51	C5	C6	H62	57.1°	60.0°
H51	C5	C6	H63	177.1°	NaN°
H52	C5	C6	H61	176.2°	60.0°
H52	C5	C6	H62	63.8°	NaN°
H52	C5	C6	H63	56.2°	60.0°
H61	C6	H62	H63	120.0°	120.0°

Definition date:	2006-07-11
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB