L79

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	C1	sing	1.55Å	1.39Å
C	C3	sing	1.55Å	1.39Å
C	H1A	sing	1.09Å	1.12Å
C	H2A	sing	1.09Å	1.11Å
C1	O	sing	1.44Å	1.37Å
C1	C4	sing	1.51Å	1.37Å
C1	H1	sing	1.09Å	1.11Å
O	C2	sing	1.44Å	1.37Å
C2	C3	sing	1.53Å	1.39Å
C2	C11	sing	1.50Å	1.51Å
C2	H2	sing	1.09Å	1.12Å
C3	C8	sing	1.48Å	1.51Å
C3	H3	sing	1.09Å	1.11Å
C4	C5	doub	1.33Å	1.33Å
C4	H4	sing	1.08Å	1.10Å
C5	C6	sing	1.47Å	1.50Å
C5	H5	sing	1.08Å	1.10Å
C6	O1	sing	1.35Å	1.23Å
C6	O7	doub	1.22Å	1.23Å
O1	HO1	sing	0.97Å	0.95Å
C8	C9	doub	1.34Å	1.53Å
C8	C12	sing	1.47Å	1.51Å
C9	C10	sing	1.47Å	1.53Å
C9	H9	sing	1.08Å	1.10Å
C10	C11	doub	1.32Å	1.53Å
C10	H10	sing	1.08Å	1.10Å
C11	H11	sing	1.08Å	1.10Å
C12	C13	doub	1.39Å	1.34Å	Aromatic
C12	C25	sing	1.40Å	1.34Å	Aromatic
C13	C14	sing	1.39Å	1.35Å	Aromatic
C13	H13	sing	1.08Å	1.10Å
C14	C15	sing	1.51Å	1.52Å
C14	C19	doub	1.38Å	1.35Å	Aromatic
C15	C16	sing	1.53Å	1.53Å
C15	C17	sing	1.53Å	1.53Å
C15	C18	sing	1.53Å	1.53Å
C16	C22	sing	1.53Å	1.53Å
C16	H161	sing	1.09Å	1.12Å
C16	H162	sing	1.09Å	1.12Å
C17	H171	sing	1.09Å	1.12Å
C17	H172	sing	1.09Å	1.11Å
C17	H173	sing	1.09Å	1.12Å
C18	H181	sing	1.09Å	1.12Å
C18	H182	sing	1.09Å	1.11Å
C18	H183	sing	1.09Å	1.11Å
C19	C20	sing	1.51Å	1.52Å
C19	C24	sing	1.39Å	1.35Å	Aromatic
C20	C21	sing	1.53Å	1.53Å
C20	C22	sing	1.53Å	1.53Å
C20	C23	sing	1.53Å	1.53Å
C21	H211	sing	1.09Å	1.12Å
C21	H212	sing	1.09Å	1.12Å
C21	H213	sing	1.09Å	1.12Å
C22	H221	sing	1.09Å	1.12Å
C22	H222	sing	1.09Å	1.12Å
C23	H231	sing	1.09Å	1.11Å
C23	H232	sing	1.09Å	1.12Å
C23	H233	sing	1.09Å	1.11Å
C24	C25	doub	1.38Å	1.34Å	Aromatic
C24	H24	sing	1.08Å	1.10Å
C25	H25	sing	1.08Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C	C3	107.1°	99.7°
C1	C	H1A	113.1°	111.4°
C1	C	H2A	113.1°	111.4°
C	C1	O	108.8°	105.1°
C	C1	C4	124.0°	110.4°
C	C1	H1	135.3°	110.3°
C3	C	H1A	113.1°	111.4°
C3	C	H2A	113.1°	111.3°
C	C3	C2	107.5°	102.7°
C	C3	C8	128.3°	111.9°
C	C3	H3	115.3°	109.2°
H1A	C	H2A	97.4°	111.2°
O	C1	C4	127.2°	110.3°
O	C1	H1	115.7°	110.3°
C1	O	C2	108.1°	109.9°
C4	C1	H1	12.1°	110.3°
C1	C4	C5	122.6°	120.0°
C1	C4	H4	120.1°	120.0°
O	C2	C3	108.5°	106.6°
O	C2	C11	127.1°	106.9°
O	C2	H2	117.9°	110.4°
C3	C2	C11	124.4°	111.9°
C3	C2	H2	133.6°	110.6°
C2	C3	C8	124.2°	114.4°
C2	C3	H3	137.2°	109.5°
C11	C2	H2	9.2°	110.3°
C2	C11	C10	114.1°	123.6°
C2	C11	H11	122.5°	118.2°
C8	C3	H3	13.0°	109.0°
C3	C8	C9	113.7°	122.9°
C3	C8	C12	121.5°	118.6°
C5	C4	H4	117.4°	120.0°
C4	C5	C6	124.5°	120.0°
C4	C5	H5	111.2°	120.0°
C6	C5	H5	124.3°	120.0°
C5	C6	O1	116.1°	120.0°
C5	C6	O7	121.5°	120.0°
O1	C6	O7	122.4°	120.1°
C6	O1	HO1	116.1°	120.0°
C9	C8	C12	114.1°	118.5°
C8	C9	C10	121.3°	119.2°
C8	C9	H9	119.4°	120.4°
C8	C12	C13	122.2°	120.3°
C8	C12	C25	120.8°	120.3°
C10	C9	H9	119.3°	120.4°
C9	C10	C11	120.4°	120.5°
C9	C10	H10	119.8°	119.7°
C11	C10	H10	119.8°	119.8°
C10	C11	H11	123.5°	118.2°
C13	C12	C25	117.0°	119.4°
C12	C13	C14	124.5°	120.4°
C12	C13	H13	117.5°	119.8°
C12	C25	C24	119.4°	119.6°
C12	C25	H25	120.3°	120.3°
C14	C13	H13	117.9°	119.8°
C13	C14	C15	118.9°	117.6°
C13	C14	C19	117.8°	119.8°
C15	C14	C19	123.3°	122.6°
C14	C15	C16	117.1°	110.6°
C14	C15	C17	113.2°	109.3°
C14	C15	C18	112.5°	109.2°
C14	C19	C20	123.2°	122.5°
C14	C19	C24	118.0°	120.0°
C16	C15	C17	102.9°	109.2°
C16	C15	C18	104.4°	109.2°
C15	C16	C22	119.0°	108.4°
C15	C16	H161	108.8°	109.7°
C15	C16	H162	108.8°	109.8°
C17	C15	C18	105.6°	109.2°
C15	C17	H171	110.9°	109.5°
C15	C17	H172	113.2°	109.4°
C15	C17	H173	110.9°	109.5°
C15	C18	H181	111.1°	109.5°
C15	C18	H182	112.5°	109.5°
C15	C18	H183	111.1°	109.5°
C22	C16	H161	108.8°	109.6°
C22	C16	H162	108.8°	109.6°
C16	C22	C20	118.0°	108.4°
C16	C22	H221	109.1°	109.7°
C16	C22	H222	109.1°	109.6°
H161	C16	H162	101.2°	109.7°
H171	C17	H172	110.8°	109.5°
H171	C17	H173	99.5°	109.5°
H172	C17	H173	110.8°	109.4°
H181	C18	H182	111.1°	109.4°
H181	C18	H183	99.2°	109.5°
H182	C18	H183	111.1°	109.4°
C20	C19	C24	118.8°	117.6°
C19	C20	C21	112.3°	109.2°
C19	C20	C22	117.5°	110.6°
C19	C20	C23	113.3°	109.3°
C19	C24	C25	123.2°	120.8°
C19	C24	H24	118.5°	119.7°
C21	C20	C22	104.5°	109.2°
C21	C20	C23	105.4°	109.3°
C20	C21	H211	111.2°	109.4°
C20	C21	H212	112.3°	109.5°
C20	C21	H213	111.2°	109.5°
C22	C20	C23	102.7°	109.3°
C20	C22	H221	109.1°	109.7°
C20	C22	H222	109.1°	109.7°
C20	C23	H231	110.8°	109.5°
C20	C23	H232	113.3°	109.5°
C20	C23	H233	110.8°	109.5°
H211	C21	H212	111.2°	109.5°
H211	C21	H213	99.1°	109.5°
H212	C21	H213	111.2°	109.5°
H221	C22	H222	101.0°	109.8°
H231	C23	H232	110.8°	109.5°
H231	C23	H233	99.5°	109.5°
H232	C23	H233	110.8°	109.4°
C25	C24	H24	118.2°	119.6°
C24	C25	H25	120.3°	120.2°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C	C3	H1A	125.3°	117.6°
C1	C	C3	H2A	125.2°	117.6°
C1	C	H1A	H2A	119.0°	124.8°
C	C1	O	C4	179.3°	119.0°
C	C1	O	H1	176.3°	118.9°
C	C1	C4	H1	161.3°	122.2°
C	C1	O	C2	0.0°	23.1°
C1	C	C3	C2	0.1°	37.6°
C1	C	C3	C8	179.7°	160.7°
C1	C	C3	H3	179.1°	78.5°
C	C1	C4	C5	147.7°	122.1°
C	C1	C4	H4	32.3°	57.8°
C3	C	H1A	H2A	119.0°	124.8°
C3	C	C1	O	0.0°	37.5°
C3	C	C1	C4	179.3°	156.5°
C3	C	C1	H1	175.2°	81.4°
C	C3	C2	O	0.1°	25.7°
C	C3	C2	C8	179.8°	121.4°
C	C3	C2	H3	178.8°	115.9°
C	C3	C2	C11	179.9°	90.7°
C	C3	C2	H2	179.2°	145.8°
C	C3	C8	H3	4.4°	120.9°
C	C3	C8	C9	168.9°	94.4°
C	C3	C8	C12	48.9°	85.9°
H1A	C	C1	O	125.2°	80.2°
H1A	C	C1	C4	55.5°	38.8°
H1A	C	C1	H1	50.0°	161.0°
H1A	C	C3	C2	125.2°	80.1°
H1A	C	C3	C8	55.0°	43.1°
H1A	C	C3	H3	53.9°	163.8°
H2A	C	C1	O	125.3°	155.1°
H2A	C	C1	C4	54.0°	86.0°
H2A	C	C1	H1	59.5°	36.2°
H2A	C	C3	C2	125.3°	155.2°
H2A	C	C3	C8	54.5°	81.7°
H2A	C	C3	H3	55.6°	39.1°
O	C1	C4	H1	19.5°	122.1°
C1	O	C2	C3	0.0°	1.8°
C1	O	C2	C11	179.9°	117.9°
C1	O	C2	H2	179.3°	122.0°
O	C1	C4	C5	31.5°	6.4°
O	C1	C4	H4	148.5°	173.5°
C4	C1	O	C2	179.3°	142.1°
C1	C4	C5	H4	180.0°	179.9°
C1	C4	C5	C6	179.6°	180.0°
C1	C4	C5	H5	0.4°	0.1°
H1	C1	O	C2	176.2°	95.8°
H1	C1	C4	C5	50.9°	115.7°
H1	C1	C4	H4	129.0°	64.4°
O	C2	C3	C11	179.9°	116.5°
O	C2	C3	H2	179.2°	120.1°
O	C2	C11	H2	4.2°	120.1°
O	C2	C3	C8	179.7°	147.1°
O	C2	C3	H3	178.9°	90.2°
O	C2	C11	C10	168.6°	138.0°
O	C2	C11	H11	11.3°	42.0°
C3	C2	C11	H2	176.0°	123.6°
C2	C3	C8	H3	175.8°	122.9°
C2	C3	C8	C9	11.4°	21.8°
C2	C3	C8	C12	130.9°	157.9°
C3	C2	C11	C10	11.5°	21.7°
C3	C2	C11	H11	168.5°	158.2°
C11	C2	C3	C8	0.1°	30.7°
C11	C2	C3	H3	1.3°	153.3°
C2	C11	C10	C9	11.3°	0.3°
C2	C11	C10	H11	180.0°	180.0°
C2	C11	C10	H10	168.7°	179.7°
H2	C2	C3	C8	1.0°	92.8°
H2	C2	C3	H3	0.4°	29.9°
H2	C2	C11	C10	164.5°	101.9°
H2	C2	C11	H11	15.5°	78.1°
C3	C8	C9	C12	145.2°	179.7°
C3	C8	C9	C10	10.7°	0.1°
C3	C8	C9	H9	169.3°	179.9°
C3	C8	C12	C13	150.2°	115.3°
C3	C8	C12	C25	29.7°	64.7°
H3	C3	C8	C9	164.4°	144.7°
H3	C3	C8	C12	53.3°	35.0°
C4	C5	C6	H5	180.0°	179.9°
C4	C5	C6	O1	168.2°	180.0°
C4	C5	C6	O7	15.3°	0.1°
H4	C4	C5	C6	0.4°	0.1°
H4	C4	C5	H5	179.6°	180.0°
C5	C6	O1	O7	176.4°	180.0°
C5	C6	O1	HO1	180.0°	180.0°
H5	C5	C6	O1	11.8°	0.1°
H5	C5	C6	O7	164.7°	180.0°
O7	C6	O1	HO1	3.5°	0.0°
C8	C9	C10	H9	180.0°	179.9°
C8	C9	C10	C11	0.5°	11.9°
C8	C9	C10	H10	179.5°	168.1°
C9	C8	C12	C13	67.7°	65.0°
C9	C8	C12	C25	112.4°	115.0°
C12	C8	C9	C10	134.5°	179.8°
C12	C8	C9	H9	45.5°	0.2°
C8	C12	C13	C25	179.9°	180.0°
C8	C12	C13	C14	180.0°	180.0°
C8	C12	C13	H13	0.0°	0.1°
C8	C12	C25	C24	179.9°	179.8°
C8	C12	C25	H25	0.1°	0.1°
C9	C10	C11	H10	180.0°	180.0°
C9	C10	C11	H11	168.7°	179.6°
H9	C9	C10	C11	179.5°	168.1°
H9	C9	C10	H10	0.5°	11.9°
H10	C10	C11	H11	11.3°	0.4°
C12	C13	C14	H13	180.0°	179.9°
C12	C13	C14	C15	179.9°	179.8°
C12	C13	C14	C19	0.1°	0.1°
C13	C12	C25	C24	0.0°	0.2°
C13	C12	C25	H25	180.0°	179.9°
C25	C12	C13	C14	0.1°	0.1°
C25	C12	C13	H13	179.9°	180.0°
C12	C25	C24	C19	0.1°	0.1°
C12	C25	C24	H25	180.0°	179.9°
C12	C25	C24	H24	179.9°	179.9°
C13	C14	C15	C19	180.0°	179.9°
C13	C14	C15	C16	176.6°	162.5°
C13	C14	C15	C17	57.1°	42.2°
C13	C14	C15	C18	62.5°	77.3°
C13	C14	C19	C20	180.0°	179.5°
C13	C14	C19	C24	0.0°	0.1°
H13	C13	C14	C15	0.1°	0.3°
H13	C13	C14	C19	179.9°	179.8°
C14	C15	C16	C17	124.8°	120.3°
C14	C15	C16	C18	125.1°	120.3°
C14	C15	C17	C18	123.5°	119.5°
C14	C15	C16	C22	11.9°	51.1°
C14	C15	C16	H161	137.2°	68.6°
C14	C15	C16	H162	113.4°	170.8°
C14	C15	C17	H171	54.8°	178.9°
C14	C15	C17	H172	180.0°	58.9°
C14	C15	C17	H173	54.7°	61.1°
C14	C15	C18	H181	54.7°	61.0°
C14	C15	C18	H182	180.0°	58.9°
C14	C15	C18	H183	54.7°	178.9°
C15	C14	C19	C20	0.1°	0.6°
C15	C14	C19	C24	179.9°	179.7°
C19	C14	C15	C16	3.5°	17.6°
C19	C14	C15	C17	122.9°	137.9°
C19	C14	C15	C18	117.4°	102.6°
C14	C19	C20	C24	180.0°	179.7°
C14	C19	C20	C21	116.0°	138.0°
C14	C19	C20	C22	5.1°	17.8°
C14	C19	C20	C23	124.7°	102.5°
C14	C19	C24	C25	0.1°	0.0°
C14	C19	C24	H24	179.9°	179.9°
C16	C15	C17	C18	109.2°	119.4°
C15	C16	C22	H161	125.3°	119.7°
C15	C16	C22	H162	125.3°	119.8°
C15	C16	H161	H162	114.4°	120.6°
C16	C15	C17	H171	178.0°	60.0°
C16	C15	C17	H172	52.7°	180.0°
C16	C15	C17	H173	72.5°	60.1°
C16	C15	C18	H181	73.2°	60.1°
C16	C15	C18	H182	52.1°	180.0°
C16	C15	C18	H183	177.3°	60.0°
C15	C16	C22	C20	17.0°	70.0°
C15	C16	C22	H221	108.3°	170.3°
C15	C16	C22	H222	142.2°	49.7°
C17	C15	C16	C22	136.7°	171.4°
C17	C15	C16	H161	98.0°	51.7°
C17	C15	C16	H162	11.4°	68.9°
C15	C17	H171	H172	126.6°	120.0°
C15	C17	H171	H173	116.7°	120.0°
C15	C17	H172	H173	125.3°	119.9°
C17	C15	C18	H181	178.7°	179.5°
C17	C15	C18	H182	56.0°	60.6°
C17	C15	C18	H183	69.2°	59.4°
C18	C15	C16	C22	113.1°	69.2°
C18	C15	C16	H161	12.1°	171.1°
C18	C15	C16	H162	121.6°	50.5°
C18	C15	C17	H171	68.8°	59.4°
C18	C15	C17	H172	56.5°	60.6°
C18	C15	C17	H173	178.3°	179.5°
C15	C18	H181	H182	126.1°	120.0°
C15	C18	H181	H183	117.0°	120.1°
C15	C18	H182	H183	125.3°	120.0°
C22	C16	H161	H162	114.5°	120.5°
C16	C22	C20	C19	13.4°	51.2°
C16	C22	C20	C21	111.7°	171.4°
C16	C22	C20	H221	125.3°	119.7°
C16	C22	C20	H222	125.3°	119.6°
C16	C22	C20	C23	138.4°	69.1°
C16	C22	H221	H222	114.8°	120.5°
H161	C16	C22	C20	142.2°	49.7°
H161	C16	C22	H221	16.9°	70.0°
H161	C16	C22	H222	92.5°	169.5°
H162	C16	C22	C20	108.3°	170.2°
H162	C16	C22	H221	126.4°	50.5°
H162	C16	C22	H222	17.0°	70.0°
H171	C17	H172	H173	109.5°	120.0°
H181	C18	H182	H183	109.4°	120.0°
C19	C20	C21	C22	128.4°	121.1°
C19	C20	C21	C23	123.8°	119.5°
C19	C20	C22	C23	125.0°	120.3°
C19	C20	C21	H211	54.7°	59.5°
C19	C20	C21	H212	180.0°	60.5°
C19	C20	C21	H213	54.7°	179.5°
C19	C20	C22	H221	111.9°	170.9°
C19	C20	C22	H222	138.7°	68.4°
C19	C20	C23	H231	54.8°	179.4°
C19	C20	C23	H232	180.0°	60.6°
C19	C20	C23	H233	54.8°	59.4°
C20	C19	C24	C25	180.0°	179.7°
C20	C19	C24	H24	0.1°	0.4°
C24	C19	C20	C21	63.9°	42.3°
C24	C19	C20	C22	174.9°	162.5°
C24	C19	C20	C23	55.3°	77.2°
C19	C24	C25	H24	180.0°	180.0°
C19	C24	C25	H25	179.9°	180.0°
C21	C20	C22	C23	109.8°	119.5°
C20	C21	H211	H212	125.9°	120.0°
C20	C21	H211	H213	117.1°	120.0°
C20	C21	H212	H213	125.3°	120.0°
C21	C20	C22	H221	123.0°	68.8°
C21	C20	C22	H222	13.5°	51.8°
C21	C20	C23	H231	68.4°	60.0°
C21	C20	C23	H232	56.8°	180.0°
C21	C20	C23	H233	177.9°	60.0°
C22	C20	C21	H211	73.6°	179.5°
C22	C20	C21	H212	51.6°	60.5°
C22	C20	C21	H213	176.9°	59.5°
C20	C22	H221	H222	114.9°	120.6°
C22	C20	C23	H231	177.5°	59.5°
C22	C20	C23	H232	52.3°	60.6°
C22	C20	C23	H233	73.0°	179.5°
C23	C20	C21	H211	178.5°	60.0°
C23	C20	C21	H212	56.2°	180.0°
C23	C20	C21	H213	69.0°	60.0°
C23	C20	C22	H221	13.1°	50.6°
C23	C20	C22	H222	96.3°	171.3°
C20	C23	H231	H232	126.6°	120.1°
C20	C23	H231	H233	116.7°	120.0°
C20	C23	H232	H233	125.2°	120.0°
H211	C21	H212	H213	109.4°	120.0°
H231	C23	H232	H233	109.5°	120.0°
H24	C24	C25	H25	0.1°	0.0°

Definition date:	2003-12-09
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB