116

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C14	O13	sing	1.43Å	1.44Å
C14	H141	sing	1.09Å	1.11Å
C14	H142	sing	1.09Å	1.12Å
C14	H143	sing	1.09Å	1.11Å
O13	C13	sing	1.43Å	1.42Å
C13	C11	sing	1.51Å	1.54Å
C13	H131	sing	1.09Å	1.12Å
C13	H132	sing	1.09Å	1.12Å
C15	C17	sing	1.53Å	1.54Å
C15	C16	sing	1.53Å	1.55Å
C15	C12	sing	1.51Å	1.58Å
C15	H15	sing	1.09Å	1.11Å
C17	H171	sing	1.09Å	1.11Å
C17	H172	sing	1.09Å	1.11Å
C17	H173	sing	1.09Å	1.11Å
C16	H161	sing	1.09Å	1.12Å
C16	H162	sing	1.09Å	1.11Å
C16	H163	sing	1.09Å	1.11Å
C8	C10	doub	1.40Å	1.44Å	Aromatic
C8	C11	sing	1.40Å	1.43Å	Aromatic
C8	C81	sing	1.48Å	1.40Å	Aromatic
C10	C9	sing	1.38Å	1.43Å	Aromatic
C10	C7	sing	1.51Å	1.57Å
C9	N1	doub	1.32Å	1.31Å	Aromatic
C9	C91	sing	1.51Å	1.57Å
N1	C12	sing	1.32Å	1.32Å	Aromatic
C12	C11	doub	1.38Å	1.41Å	Aromatic
C83	C82	doub	1.38Å	1.41Å	Aromatic
C83	C84	sing	1.38Å	1.41Å	Aromatic
C83	H83	sing	1.08Å	1.10Å
C82	C81	sing	1.39Å	1.42Å	Aromatic
C82	H82	sing	1.08Å	1.10Å
C81	C86	doub	1.39Å	1.42Å	Aromatic
C86	C85	sing	1.38Å	1.39Å	Aromatic
C86	H86	sing	1.08Å	1.10Å
C85	C84	doub	1.39Å	1.38Å	Aromatic
C85	H85	sing	1.08Å	1.10Å
C84	F1	sing	1.35Å	1.36Å
O1B	C1	doub	1.21Å	1.21Å
O1A	C1	sing	1.34Å	1.36Å
O1A	H1A	sing	0.97Å	0.95Å
O3	C3	sing	1.43Å	1.41Å
O3	HO3	sing	0.97Å	0.95Å
C1	C2	sing	1.51Å	1.50Å
C2	C3	sing	1.53Å	1.53Å
C2	H21	sing	1.09Å	1.12Å
C2	H22	sing	1.09Å	1.12Å
C3	C4	sing	1.53Å	1.52Å
C3	H3	sing	1.09Å	1.11Å
C4	C5	sing	1.53Å	1.55Å
C4	H41	sing	1.09Å	1.11Å
C4	H42	sing	1.09Å	1.12Å
C5	C6	sing	1.53Å	1.50Å
C5	O5	sing	1.43Å	1.41Å
C5	H5	sing	1.09Å	1.12Å
C6	C7	sing	1.53Å	1.34Å
C6	H61	sing	1.09Å	1.12Å
C6	H62	sing	1.09Å	1.11Å
C7	H71	sing	1.09Å	1.12Å
C7	H72	sing	1.09Å	1.11Å
C91	C92	sing	1.53Å	1.54Å
C91	C93	sing	1.53Å	1.56Å
C91	H91	sing	1.09Å	1.12Å
C92	H921	sing	1.09Å	1.12Å
C92	H922	sing	1.09Å	1.11Å
C92	H923	sing	1.09Å	1.11Å
C93	H931	sing	1.09Å	1.12Å
C93	H932	sing	1.09Å	1.11Å
C93	H933	sing	1.09Å	1.12Å
O5	HO5	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O13	C14	H141	113.6°	109.4°
O13	C14	H142	110.7°	109.4°
O13	C14	H143	110.7°	109.4°
C14	O13	C13	113.6°	106.8°
H141	C14	H142	110.7°	109.5°
H141	C14	H143	110.7°	109.5°
H142	C14	H143	99.6°	109.5°
O13	C13	C11	109.6°	109.5°
O13	C13	H131	112.2°	109.5°
O13	C13	H132	112.2°	109.5°
C11	C13	H131	112.2°	109.5°
C11	C13	H132	112.1°	109.4°
C13	C11	C8	122.2°	120.4°
C13	C11	C12	118.9°	120.5°
H131	C13	H132	98.2°	109.5°
C17	C15	C16	108.2°	109.5°
C17	C15	C12	110.6°	109.5°
C17	C15	H15	110.7°	109.5°
C15	C17	H171	108.1°	109.5°
C15	C17	H172	112.7°	109.5°
C15	C17	H173	112.7°	109.4°
C16	C15	C12	112.6°	109.4°
C16	C15	H15	108.7°	109.5°
C15	C16	H161	108.2°	109.5°
C15	C16	H162	112.7°	109.4°
C15	C16	H163	112.7°	109.5°
C12	C15	H15	106.0°	109.4°
C15	C12	N1	116.1°	119.5°
C15	C12	C11	123.7°	119.6°
H171	C17	H172	112.8°	109.5°
H171	C17	H173	112.6°	109.5°
H172	C17	H173	97.8°	109.4°
H161	C16	H162	112.6°	109.5°
H161	C16	H163	112.7°	109.5°
H162	C16	H163	97.8°	109.5°
C10	C8	C11	117.7°	118.2°
C10	C8	C81	120.3°	120.9°
C8	C10	C9	118.6°	119.0°
C8	C10	C7	121.6°	120.5°
C11	C8	C81	122.0°	121.0°
C8	C11	C12	119.0°	119.1°
C8	C81	C82	122.1°	120.1°
C8	C81	C86	119.6°	120.1°
C9	C10	C7	119.8°	120.5°
C10	C9	N1	119.4°	120.9°
C10	C9	C91	123.9°	119.5°
C10	C7	C6	122.8°	109.5°
C10	C7	H71	107.5°	109.5°
C10	C7	H72	107.5°	109.5°
N1	C9	C91	116.7°	119.6°
C9	N1	C12	125.3°	122.0°
C9	C91	C92	115.0°	109.5°
C9	C91	C93	111.2°	109.5°
C9	C91	H91	103.9°	109.5°
N1	C12	C11	120.1°	120.9°
C82	C83	C84	120.0°	120.1°
C82	C83	H83	120.0°	119.9°
C83	C82	C81	119.8°	119.9°
C83	C82	H82	119.7°	120.0°
C84	C83	H83	120.0°	119.9°
C83	C84	C85	120.4°	120.2°
C83	C84	F1	120.4°	119.9°
C81	C82	H82	120.5°	120.1°
C82	C81	C86	118.3°	119.8°
C81	C86	C85	121.2°	119.9°
C81	C86	H86	120.4°	120.1°
C85	C86	H86	118.4°	120.0°
C86	C85	C84	120.1°	120.1°
C86	C85	H85	120.3°	120.0°
C84	C85	H85	119.5°	119.9°
C85	C84	F1	119.2°	119.9°
O1B	C1	O1A	123.8°	120.0°
O1B	C1	C2	123.9°	120.0°
C1	O1A	H1A	123.8°	120.0°
O1A	C1	C2	112.3°	120.0°
C3	O3	HO3	106.9°	106.8°
O3	C3	C2	106.9°	109.5°
O3	C3	C4	109.1°	109.5°
O3	C3	H3	112.1°	109.5°
C1	C2	C3	111.7°	109.5°
C1	C2	H21	111.4°	109.5°
C1	C2	H22	111.4°	109.4°
C3	C2	H21	111.4°	109.5°
C3	C2	H22	111.4°	109.5°
C2	C3	C4	111.6°	109.5°
C2	C3	H3	109.6°	109.5°
H21	C2	H22	98.9°	109.4°
C4	C3	H3	107.5°	109.5°
C3	C4	C5	115.1°	109.5°
C3	C4	H41	110.1°	109.4°
C3	C4	H42	110.1°	109.5°
C5	C4	H41	110.2°	109.5°
C5	C4	H42	110.2°	109.5°
C4	C5	C6	109.9°	109.5°
C4	C5	O5	106.5°	109.5°
C4	C5	H5	111.6°	109.5°
H41	C4	H42	100.0°	109.5°
C6	C5	O5	110.8°	109.4°
C6	C5	H5	107.4°	109.4°
C5	C6	C7	126.7°	109.5°
C5	C6	H61	106.1°	109.4°
C5	C6	H62	106.1°	109.4°
O5	C5	H5	110.7°	109.5°
C5	O5	HO5	106.5°	106.8°
C7	C6	H61	106.2°	109.5°
C7	C6	H62	106.2°	109.5°
C6	C7	H71	107.4°	109.5°
C6	C7	H72	107.5°	109.4°
H61	C6	H62	103.3°	109.4°
H71	C7	H72	102.3°	109.4°
C92	C91	C93	108.2°	109.4°
C92	C91	H91	107.2°	109.4°
C91	C92	H921	115.0°	109.5°
C91	C92	H922	110.2°	109.5°
C91	C92	H923	110.2°	109.5°
C93	C91	H91	111.3°	109.5°
C91	C93	H931	111.2°	109.5°
C91	C93	H932	111.6°	109.5°
C91	C93	H933	111.5°	109.5°
H921	C92	H922	110.2°	109.5°
H921	C92	H923	110.3°	109.5°
H922	C92	H923	100.1°	109.4°
H931	C93	H932	111.6°	109.4°
H931	C93	H933	111.5°	109.5°
H932	C93	H933	98.8°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O13	C14	H141	H142	125.2°	119.9°
O13	C14	H141	H143	125.2°	119.9°
O13	C14	H142	H143	116.5°	120.0°
C14	O13	C13	C11	172.2°	180.0°
C14	O13	C13	H131	62.5°	60.0°
C14	O13	C13	H132	47.0°	60.0°
H141	C14	H142	H143	116.6°	120.1°
H141	C14	O13	C13	180.0°	180.0°
H142	C14	O13	C13	54.7°	60.0°
H143	C14	O13	C13	54.7°	60.0°
O13	C13	C11	H131	125.3°	120.0°
O13	C13	C11	H132	125.3°	120.0°
O13	C13	H131	H132	118.1°	120.0°
O13	C13	C11	C8	93.6°	96.6°
O13	C13	C11	C12	87.2°	83.0°
C11	C13	H131	H132	118.0°	119.9°
C13	C11	C12	C15	1.0°	0.0°
C13	C11	C8	C10	179.5°	179.8°
C13	C11	C8	C12	179.2°	179.6°
C13	C11	C8	C81	0.7°	0.4°
C13	C11	C12	N1	179.3°	179.9°
H131	C13	C11	C8	141.0°	23.4°
H131	C13	C11	C12	38.1°	157.0°
H132	C13	C11	C8	31.6°	143.4°
H132	C13	C11	C12	147.6°	37.0°
C17	C15	C16	C12	122.6°	120.0°
C17	C15	C16	H15	120.3°	120.1°
C17	C15	C12	H15	120.1°	120.0°
C15	C17	H171	H172	125.3°	120.1°
C15	C17	H171	H173	125.2°	120.0°
C15	C17	H172	H173	118.6°	120.0°
C17	C15	C16	H161	180.0°	180.0°
C17	C15	C16	H162	54.8°	60.1°
C17	C15	C16	H163	54.7°	60.0°
C17	C15	C12	N1	56.9°	52.8°
C17	C15	C12	C11	122.8°	127.2°
C16	C15	C12	H15	118.7°	120.0°
C16	C15	C17	H171	180.0°	180.0°
C16	C15	C17	H172	54.7°	60.0°
C16	C15	C17	H173	54.8°	60.0°
C15	C16	H161	H162	125.2°	119.9°
C15	C16	H161	H163	125.3°	120.0°
C15	C16	H162	H163	118.6°	120.0°
C16	C15	C12	N1	64.3°	67.2°
C16	C15	C12	C11	116.0°	112.9°
C12	C15	C17	H171	56.2°	60.0°
C12	C15	C17	H172	178.4°	60.0°
C12	C15	C17	H173	68.9°	180.0°
C12	C15	C16	H161	57.4°	60.0°
C12	C15	C16	H162	67.8°	180.0°
C12	C15	C16	H163	177.3°	60.0°
C15	C12	C11	C8	179.8°	179.7°
C15	C12	N1	C9	179.9°	180.0°
C15	C12	N1	C11	179.7°	179.9°
H15	C15	C17	H171	61.1°	59.9°
H15	C15	C17	H172	64.3°	180.0°
H15	C15	C17	H173	173.8°	60.1°
H15	C15	C16	H161	59.8°	60.0°
H15	C15	C16	H162	175.1°	60.0°
H15	C15	C16	H163	65.6°	180.0°
H15	C15	C12	N1	177.0°	172.8°
H15	C15	C12	C11	2.7°	7.1°
H171	C17	H172	H173	118.6°	120.0°
H161	C16	H162	H163	118.6°	120.1°
C10	C8	C11	C81	179.8°	179.4°
C8	C10	C9	C7	179.3°	179.7°
C8	C10	C9	N1	0.9°	0.3°
C8	C10	C9	C91	179.0°	179.7°
C10	C8	C11	C12	0.4°	0.6°
C10	C8	C81	C82	114.1°	120.0°
C10	C8	C81	C86	65.2°	60.3°
C8	C10	C7	C6	120.3°	95.0°
C8	C10	C7	H71	4.9°	25.1°
C8	C10	C7	H72	114.5°	145.0°
C11	C8	C10	C9	0.7°	0.6°
C11	C8	C10	C7	180.0°	179.7°
C8	C11	C12	N1	0.1°	0.3°
C11	C8	C81	C82	65.7°	60.5°
C11	C8	C81	C86	115.0°	119.1°
C81	C8	C10	C9	179.5°	180.0°
C81	C8	C10	C7	0.2°	0.3°
C81	C8	C11	C12	179.8°	180.0°
C8	C81	C82	C83	179.6°	179.9°
C8	C81	C82	C86	179.3°	179.7°
C8	C81	C82	H82	0.4°	0.0°
C8	C81	C86	C85	178.9°	179.7°
C8	C81	C86	H86	1.1°	0.4°
C10	C9	N1	C91	179.9°	180.0°
C10	C9	N1	C12	0.6°	0.1°
C9	C10	C7	C6	59.0°	84.7°
C9	C10	C7	H71	175.8°	155.2°
C9	C10	C7	H72	66.3°	35.3°
C10	C9	C91	C92	132.2°	122.3°
C10	C9	C91	C93	104.4°	117.7°
C10	C9	C91	H91	15.4°	2.4°
C7	C10	C9	N1	179.9°	180.0°
C7	C10	C9	C91	0.2°	0.0°
C10	C7	C6	C5	179.8°	180.0°
C10	C7	C6	H71	125.3°	120.1°
C10	C7	C6	H72	125.3°	120.0°
C10	C7	C6	H61	55.0°	60.0°
C10	C7	C6	H62	54.5°	60.0°
C10	C7	H71	H72	113.1°	120.0°
C9	N1	C12	C11	0.3°	0.0°
N1	C9	C91	C92	47.9°	57.7°
N1	C9	C91	C93	75.5°	62.3°
N1	C9	C91	H91	164.7°	177.6°
C91	C9	N1	C12	179.2°	180.0°
C9	C91	C92	C93	125.0°	120.0°
C9	C91	C92	H91	114.9°	120.0°
C9	C91	C93	H91	115.3°	120.0°
C9	C91	C92	H921	180.0°	180.0°
C9	C91	C92	H922	54.8°	60.0°
C9	C91	C92	H923	54.7°	60.0°
C9	C91	C93	H931	180.0°	59.9°
C9	C91	C93	H932	54.7°	60.0°
C9	C91	C93	H933	54.8°	179.9°
C82	C83	C84	H83	180.0°	179.9°
C83	C82	C81	H82	180.0°	179.9°
C83	C82	C81	C86	0.3°	0.2°
C82	C83	C84	C85	0.5°	0.1°
C82	C83	C84	F1	179.8°	180.0°
C84	C83	C82	C81	0.3°	0.1°
C84	C83	C82	H82	179.7°	180.0°
C83	C84	C85	C86	1.9°	0.3°
C83	C84	C85	F1	179.8°	180.0°
C83	C84	C85	H85	178.1°	180.0°
H83	C83	C82	C81	179.7°	180.0°
H83	C83	C82	H82	0.3°	0.1°
H83	C83	C84	C85	179.5°	180.0°
H83	C83	C84	F1	0.2°	0.1°
C82	C81	C86	C85	1.8°	0.6°
C82	C81	C86	H86	178.2°	180.0°
H82	C82	C81	C86	179.7°	179.7°
C81	C86	C85	H86	180.0°	179.4°
C81	C86	C85	C84	2.6°	0.6°
C81	C86	C85	H85	177.4°	179.7°
C86	C85	C84	H85	180.0°	179.7°
C86	C85	C84	F1	178.3°	179.7°
H86	C86	C85	C84	177.4°	180.0°
H86	C86	C85	H85	2.6°	0.3°
H85	C85	C84	F1	1.7°	0.0°
O1B	C1	O1A	C2	179.4°	179.9°
O1B	C1	O1A	H1A	180.0°	0.0°
O1B	C1	C2	C3	108.1°	0.1°
O1B	C1	C2	H21	126.6°	120.0°
O1B	C1	C2	H22	17.2°	120.1°
O1A	C1	C2	C3	71.3°	180.0°
O1A	C1	C2	H21	54.0°	59.9°
O1A	C1	C2	H22	163.5°	60.0°
H1A	O1A	C1	C2	0.7°	179.9°
O3	C3	C2	C1	59.6°	60.1°
O3	C3	C2	C4	119.3°	120.0°
O3	C3	C2	H3	121.7°	120.0°
O3	C3	C2	H21	175.1°	60.0°
O3	C3	C2	H22	65.7°	180.0°
O3	C3	C4	H3	121.8°	120.0°
O3	C3	C4	C5	60.3°	60.0°
O3	C3	C4	H41	174.4°	59.9°
O3	C3	C4	H42	65.0°	180.0°
HO3	O3	C3	C2	180.0°	60.0°
HO3	O3	C3	C4	59.1°	60.0°
HO3	O3	C3	H3	59.8°	180.0°
C1	C2	C3	H21	125.3°	120.0°
C1	C2	C3	H22	125.3°	120.0°
C1	C2	H21	H22	117.3°	119.9°
C1	C2	C3	C4	178.9°	180.0°
C1	C2	C3	H3	62.1°	60.0°
C3	C2	H21	H22	117.3°	120.0°
C2	C3	C4	H3	120.3°	120.0°
C2	C3	C4	C5	178.2°	180.0°
C2	C3	C4	H41	56.5°	60.0°
C2	C3	C4	H42	53.0°	60.0°
H21	C2	C3	C4	55.8°	60.0°
H21	C2	C3	H3	63.1°	180.0°
H22	C2	C3	C4	53.6°	60.0°
H22	C2	C3	H3	172.6°	60.0°
C3	C4	C5	H41	125.3°	120.0°
C3	C4	C5	H42	125.3°	120.1°
C3	C4	H41	H42	115.9°	120.0°
C3	C4	C5	C6	61.1°	180.0°
C3	C4	C5	O5	178.8°	60.0°
C3	C4	C5	H5	57.9°	60.0°
H3	C3	C4	C5	61.5°	60.0°
H3	C3	C4	H41	63.8°	180.0°
H3	C3	C4	H42	173.2°	60.0°
C5	C4	H41	H42	116.0°	120.0°
C4	C5	C6	O5	117.4°	120.0°
C4	C5	C6	H5	121.6°	120.0°
C4	C5	O5	H5	121.5°	120.0°
C4	C5	C6	C7	130.5°	180.0°
C4	C5	C6	H61	5.2°	60.0°
C4	C5	C6	H62	104.2°	59.9°
C4	C5	O5	HO5	180.0°	60.0°
H41	C4	C5	C6	64.1°	60.0°
H41	C4	C5	O5	56.0°	60.0°
H41	C4	C5	H5	176.9°	180.0°
H42	C4	C5	C6	173.6°	59.9°
H42	C4	C5	O5	53.5°	179.9°
H42	C4	C5	H5	67.4°	60.0°
C6	C5	O5	H5	119.0°	119.9°
C5	C6	C7	H61	125.2°	120.0°
C5	C6	C7	H62	125.3°	120.0°
C5	C6	H61	H62	111.4°	119.9°
C5	C6	C7	H71	55.0°	60.0°
C5	C6	C7	H72	54.5°	60.0°
C6	C5	O5	HO5	60.5°	60.0°
O5	C5	C6	C7	112.1°	60.0°
O5	C5	C6	H61	122.7°	60.0°
O5	C5	C6	H62	13.2°	180.0°
H5	C5	C6	C7	8.9°	60.0°
H5	C5	C6	H61	116.3°	180.0°
H5	C5	C6	H62	134.2°	60.1°
H5	C5	O5	HO5	58.5°	180.0°
C7	C6	H61	H62	111.6°	120.0°
C6	C7	H71	H72	113.0°	120.0°
H61	C6	C7	H71	70.3°	180.0°
H61	C6	C7	H72	179.7°	60.0°
H62	C6	C7	H71	179.8°	60.0°
H62	C6	C7	H72	70.8°	180.0°
C92	C91	C93	H91	117.5°	119.9°
C91	C92	H921	H922	125.2°	120.1°
C91	C92	H921	H923	125.2°	120.0°
C91	C92	H922	H923	116.0°	120.0°
C92	C91	C93	H931	52.9°	60.1°
C92	C91	C93	H932	72.5°	180.0°
C92	C91	C93	H933	178.0°	59.9°
C93	C91	C92	H921	55.0°	59.9°
C93	C91	C92	H922	179.7°	180.0°
C93	C91	C92	H923	70.3°	60.1°
C91	C93	H931	H932	125.3°	120.0°
C91	C93	H931	H933	125.2°	120.0°
C91	C93	H932	H933	117.4°	120.1°
H91	C91	C92	H921	65.1°	60.0°
H91	C91	C92	H922	60.1°	60.0°
H91	C91	C92	H923	169.6°	180.0°
H91	C91	C93	H931	64.7°	180.0°
H91	C91	C93	H932	170.0°	60.1°
H91	C91	C93	H933	60.5°	60.0°
H921	C92	H922	H923	116.1°	120.0°
H931	C93	H932	H933	117.4°	120.0°

Definition date:	2001-01-16
Last modified:	2020-06-17
Release status:	REL
Processing site:	PDBJ
Derived from:	1HWJ