3ON

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C5	sing	0.00Å	1.45Å
O1	H1	sing	0.00Å	0.95Å
C5	C4	sing	0.00Å	1.55Å
C5	C6	sing	0.00Å	1.56Å
C5	H5	sing	0.00Å	1.12Å
C4	C3	sing	0.00Å	1.52Å
C4	H4C1	sing	0.00Å	1.11Å
C4	H4C2	sing	0.00Å	1.11Å
C3	C11	sing	0.00Å	1.49Å
C3	C2	doub	0.00Å	1.34Å
C11	H111	sing	0.00Å	1.12Å
C11	H112	sing	0.00Å	1.12Å
C11	H113	sing	0.00Å	1.11Å
C6	C1	sing	0.00Å	1.57Å
C6	H6C1	sing	0.00Å	1.11Å
C6	H6C2	sing	0.00Å	1.11Å
C1	C9	sing	0.00Å	1.56Å
C1	C8	sing	0.00Å	1.54Å
C1	C2	sing	0.00Å	1.56Å
C9	H9C1	sing	0.00Å	1.11Å
C9	H9C2	sing	0.00Å	1.11Å
C9	H9C3	sing	0.00Å	1.12Å
C8	H8C1	sing	0.00Å	1.11Å
C8	H8C2	sing	0.00Å	1.11Å
C8	H8C3	sing	0.00Å	1.12Å
C2	C7	sing	0.00Å	1.51Å
C7	C12	doub	0.00Å	1.34Å
C7	H7	sing	0.00Å	1.10Å
C12	C13	sing	0.00Å	1.48Å
C12	H12	sing	0.00Å	1.10Å
C13	C14	sing	0.00Å	1.48Å
C13	C15	doub	0.00Å	1.34Å
C14	H141	sing	0.00Å	1.12Å
C14	H142	sing	0.00Å	1.11Å
C14	H143	sing	0.00Å	1.12Å
C15	C16	sing	0.00Å	1.47Å
C15	H15	sing	0.00Å	1.10Å
C16	C17	doub	0.00Å	1.35Å
C16	H16	sing	0.00Å	1.10Å
C17	C18	sing	0.00Å	1.48Å
C17	H17	sing	0.00Å	1.10Å
C18	C19	sing	0.00Å	1.47Å
C18	C20	doub	0.00Å	1.37Å
C19	H191	sing	0.00Å	1.12Å
C19	H192	sing	0.00Å	1.11Å
C19	H193	sing	0.00Å	1.12Å
C20	C21	sing	0.00Å	1.47Å
C20	H20	sing	0.00Å	1.10Å
C21	C22	doub	0.00Å	1.33Å
C21	H21	sing	0.00Å	1.10Å
C22	C23	sing	0.00Å	1.47Å
C22	H22	sing	0.00Å	1.10Å
C23	C24	doub	0.00Å	1.36Å
C23	H23	sing	0.00Å	1.10Å
C24	C26	sing	0.00Å	1.49Å
C24	C25	sing	0.00Å	1.47Å
C26	H261	sing	0.00Å	1.11Å
C26	H262	sing	0.00Å	1.12Å
C26	H263	sing	0.00Å	1.12Å
C25	C27	doub	0.00Å	1.33Å
C25	H25	sing	0.00Å	1.10Å
C27	C28	sing	0.00Å	1.47Å
C27	H27	sing	0.00Å	1.10Å
C28	C29	doub	0.00Å	1.36Å
C28	H28	sing	0.00Å	1.10Å
C29	C30	sing	0.00Å	1.52Å
C29	C31	sing	0.00Å	1.52Å
C30	H301	sing	0.00Å	1.12Å
C30	H302	sing	0.00Å	1.11Å
C30	H303	sing	0.00Å	1.12Å
C31	O2	sing	0.00Å	1.45Å
C31	H311	sing	0.00Å	1.12Å
C31	H312	sing	0.00Å	1.11Å
O2	H2	sing	0.00Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C5	O1	H1	112.7°	90.0°
O1	C5	C4	112.8°	90.0°
O1	C5	C6	111.0°	90.0°
O1	C5	H5	106.1°	90.0°
C4	C5	C6	114.1°	90.0°
C4	C5	H5	106.1°	90.0°
C5	C4	C3	110.7°	90.0°
C5	C4	H4C1	111.7°	90.0°
C5	C4	H4C2	111.7°	90.0°
C6	C5	H5	106.1°	90.0°
C5	C6	C1	121.8°	90.0°
C5	C6	H6C1	107.8°	90.0°
C5	C6	H6C2	107.8°	90.0°
C3	C4	H4C1	111.7°	90.0°
C3	C4	H4C2	111.7°	90.0°
C4	C3	C11	120.1°	90.0°
C4	C3	C2	119.2°	90.0°
H4C1	C4	H4C2	98.6°	90.0°
C11	C3	C2	120.7°	90.0°
C3	C11	H111	120.1°	90.0°
C3	C11	H112	108.4°	90.0°
C3	C11	H113	108.4°	90.0°
C3	C2	C1	116.2°	90.0°
C3	C2	C7	118.7°	90.0°
H111	C11	H112	108.4°	90.0°
H111	C11	H113	108.4°	90.0°
H112	C11	H113	101.6°	90.0°
C1	C6	H6C1	107.8°	90.0°
C1	C6	H6C2	107.8°	90.0°
C6	C1	C9	106.1°	90.0°
C6	C1	C8	106.1°	90.0°
C6	C1	C2	113.9°	90.0°
H6C1	C6	H6C2	102.0°	90.0°
C9	C1	C8	109.8°	90.0°
C9	C1	C2	112.7°	90.0°
C1	C9	H9C1	106.2°	90.0°
C1	C9	H9C2	113.5°	90.0°
C1	C9	H9C3	113.5°	90.0°
C8	C1	C2	107.9°	90.0°
C1	C8	H8C1	106.1°	90.0°
C1	C8	H8C2	113.5°	90.0°
C1	C8	H8C3	113.5°	90.0°
C1	C2	C7	125.1°	90.0°
H9C1	C9	H9C2	113.5°	90.0°
H9C1	C9	H9C3	113.5°	90.0°
H9C2	C9	H9C3	97.0°	90.0°
H8C1	C8	H8C2	113.5°	90.0°
H8C1	C8	H8C3	113.5°	90.0°
H8C2	C8	H8C3	97.0°	90.0°
C2	C7	C12	122.0°	90.0°
C2	C7	H7	119.0°	90.0°
C12	C7	H7	119.0°	90.0°
C7	C12	C13	126.2°	90.0°
C7	C12	H12	116.9°	90.0°
C13	C12	H12	116.9°	90.0°
C12	C13	C14	117.9°	90.0°
C12	C13	C15	122.4°	90.0°
C14	C13	C15	119.6°	90.0°
C13	C14	H141	117.9°	90.0°
C13	C14	H142	109.2°	90.0°
C13	C14	H143	109.2°	90.0°
C13	C15	C16	125.1°	90.0°
C13	C15	H15	117.5°	90.0°
H141	C14	H142	109.2°	90.0°
H141	C14	H143	109.1°	90.0°
H142	C14	H143	100.9°	90.0°
C16	C15	H15	117.4°	90.0°
C15	C16	C17	118.2°	90.0°
C15	C16	H16	120.9°	90.0°
C17	C16	H16	120.9°	90.0°
C16	C17	C18	123.9°	90.0°
C16	C17	H17	118.1°	90.0°
C18	C17	H17	118.1°	90.0°
C17	C18	C19	114.3°	90.0°
C17	C18	C20	127.1°	90.0°
C19	C18	C20	118.6°	90.0°
C18	C19	H191	114.3°	90.0°
C18	C19	H192	110.5°	90.0°
C18	C19	H193	110.4°	90.0°
C18	C20	C21	124.2°	90.0°
C18	C20	H20	117.9°	90.0°
H191	C19	H192	110.4°	90.0°
H191	C19	H193	110.4°	90.0°
H192	C19	H193	99.8°	90.0°
C21	C20	H20	117.9°	90.0°
C20	C21	C22	112.5°	90.0°
C20	C21	H21	123.8°	90.0°
C22	C21	H21	123.7°	90.0°
C21	C22	C23	132.8°	90.0°
C21	C22	H22	113.6°	90.0°
C23	C22	H22	113.6°	90.0°
C22	C23	C24	124.5°	90.0°
C22	C23	H23	117.8°	90.0°
C24	C23	H23	117.8°	90.0°
C23	C24	C26	119.5°	90.0°
C23	C24	C25	129.4°	90.0°
C26	C24	C25	110.3°	90.0°
C24	C26	H261	119.5°	90.0°
C24	C26	H262	108.6°	90.0°
C24	C26	H263	108.6°	90.0°
C24	C25	C27	117.5°	90.0°
C24	C25	H25	121.2°	90.0°
H261	C26	H262	108.6°	90.0°
H261	C26	H263	108.6°	90.0°
H262	C26	H263	101.4°	90.0°
C27	C25	H25	121.2°	90.0°
C25	C27	C28	123.9°	90.0°
C25	C27	H27	118.0°	90.0°
C28	C27	H27	118.0°	90.0°
C27	C28	C29	121.1°	90.0°
C27	C28	H28	119.4°	90.0°
C29	C28	H28	119.5°	90.0°
C28	C29	C30	119.8°	90.0°
C28	C29	C31	122.3°	90.0°
C30	C29	C31	117.9°	90.0°
C29	C30	H301	119.8°	90.0°
C29	C30	H302	108.5°	90.0°
C29	C30	H303	108.5°	90.0°
C29	C31	O2	108.1°	90.0°
C29	C31	H311	112.7°	90.0°
C29	C31	H312	112.7°	90.0°
H301	C30	H302	108.5°	90.0°
H301	C30	H303	108.5°	90.0°
H302	C30	H303	101.5°	90.0°
O2	C31	H311	112.7°	90.0°
O2	C31	H312	112.8°	90.0°
C31	O2	H2	108.1°	90.0°
H311	C31	H312	97.7°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C5	C4	C6	127.8°	90.0°
O1	C5	C4	H5	115.7°	90.0°
O1	C5	C6	H5	114.9°	90.0°
O1	C5	C4	C3	157.6°	90.0°
O1	C5	C4	H4C1	77.1°	90.0°
O1	C5	C4	H4C2	32.3°	90.0°
O1	C5	C6	C1	129.8°	90.0°
O1	C5	C6	H6C1	4.5°	90.0°
O1	C5	C6	H6C2	105.0°	90.0°
H1	O1	C5	C4	180.0°	90.0°
H1	O1	C5	C6	50.6°	90.0°
H1	O1	C5	H5	64.3°	90.0°
C4	C5	C6	H5	116.4°	90.0°
C5	C4	C3	H4C1	125.3°	90.0°
C5	C4	C3	H4C2	125.3°	90.0°
C5	C4	H4C1	H4C2	117.6°	90.0°
C5	C4	C3	C11	119.2°	90.0°
C5	C4	C3	C2	59.5°	90.0°
C4	C5	C6	C1	1.0°	90.0°
C4	C5	C6	H6C1	124.2°	90.0°
C4	C5	C6	H6C2	126.3°	90.0°
C6	C5	C4	C3	29.8°	90.0°
C6	C5	C4	H4C1	155.1°	90.0°
C6	C5	C4	H4C2	95.5°	90.0°
C5	C6	C1	H6C1	125.3°	90.0°
C5	C6	C1	H6C2	125.3°	90.0°
C5	C6	H6C1	H6C2	113.4°	90.0°
C5	C6	C1	C9	132.4°	90.0°
C5	C6	C1	C8	110.8°	90.0°
C5	C6	C1	C2	7.7°	90.0°
H5	C5	C4	C3	86.7°	90.0°
H5	C5	C4	H4C1	38.6°	90.0°
H5	C5	C4	H4C2	148.1°	90.0°
H5	C5	C6	C1	115.4°	90.0°
H5	C5	C6	H6C1	119.3°	90.0°
H5	C5	C6	H6C2	9.9°	90.0°
C3	C4	H4C1	H4C2	117.6°	90.0°
C4	C3	C11	C2	178.6°	90.0°
C4	C3	C11	H111	180.0°	90.0°
C4	C3	C11	H112	54.8°	90.0°
C4	C3	C11	H113	54.7°	90.0°
C4	C3	C2	C1	51.8°	90.0°
C4	C3	C2	C7	124.5°	90.0°
H4C1	C4	C3	C11	6.1°	90.0°
H4C1	C4	C3	C2	175.3°	90.0°
H4C2	C4	C3	C11	115.5°	90.0°
H4C2	C4	C3	C2	65.8°	90.0°
C3	C11	H111	H112	125.3°	90.0°
C3	C11	H111	H113	125.3°	90.0°
C3	C11	H112	H113	114.1°	90.0°
C11	C3	C2	C1	126.8°	90.0°
C11	C3	C2	C7	56.9°	90.0°
C2	C3	C11	H111	1.4°	90.0°
C2	C3	C11	H112	123.9°	90.0°
C2	C3	C11	H113	126.6°	90.0°
C3	C2	C1	C6	16.3°	90.0°
C3	C2	C1	C9	104.8°	90.0°
C3	C2	C1	C8	133.8°	90.0°
C3	C2	C1	C7	176.1°	90.0°
C3	C2	C7	C12	164.5°	90.0°
C3	C2	C7	H7	15.5°	90.0°
H111	C11	H112	H113	114.0°	90.0°
C1	C6	H6C1	H6C2	113.4°	90.0°
C6	C1	C9	C8	114.2°	90.0°
C6	C1	C9	C2	125.4°	90.0°
C6	C1	C8	C2	122.5°	90.0°
C6	C1	C9	H9C1	180.0°	90.0°
C6	C1	C9	H9C2	54.7°	90.0°
C6	C1	C9	H9C3	54.7°	90.0°
C6	C1	C8	H8C1	180.0°	90.0°
C6	C1	C8	H8C2	54.7°	90.0°
C6	C1	C8	H8C3	54.7°	90.0°
C6	C1	C2	C7	159.8°	90.0°
H6C1	C6	C1	C9	102.3°	90.0°
H6C1	C6	C1	C8	14.5°	90.0°
H6C1	C6	C1	C2	133.0°	90.0°
H6C2	C6	C1	C9	7.2°	90.0°
H6C2	C6	C1	C8	123.9°	90.0°
H6C2	C6	C1	C2	117.5°	90.0°
C9	C1	C8	C2	123.2°	90.0°
C1	C9	H9C1	H9C2	125.3°	90.0°
C1	C9	H9C1	H9C3	125.3°	90.0°
C1	C9	H9C2	H9C3	119.4°	90.0°
C9	C1	C8	H8C1	65.7°	90.0°
C9	C1	C8	H8C2	169.0°	90.0°
C9	C1	C8	H8C3	59.6°	90.0°
C9	C1	C2	C7	79.2°	90.0°
C8	C1	C9	H9C1	65.8°	90.0°
C8	C1	C9	H9C2	59.5°	90.0°
C8	C1	C9	H9C3	168.9°	90.0°
C1	C8	H8C1	H8C2	125.3°	90.0°
C1	C8	H8C1	H8C3	125.2°	90.0°
C1	C8	H8C2	H8C3	119.4°	90.0°
C8	C1	C2	C7	42.3°	90.0°
C2	C1	C9	H9C1	54.6°	90.0°
C2	C1	C9	H9C2	179.9°	90.0°
C2	C1	C9	H9C3	70.7°	90.0°
C2	C1	C8	H8C1	57.6°	90.0°
C2	C1	C8	H8C2	67.7°	90.0°
C2	C1	C8	H8C3	177.2°	90.0°
C1	C2	C7	C12	19.5°	90.0°
C1	C2	C7	H7	160.5°	90.0°
H9C1	C9	H9C2	H9C3	119.4°	90.0°
H8C1	C8	H8C2	H8C3	119.4°	90.0°
C2	C7	C12	H7	180.0°	90.0°
C2	C7	C12	C13	178.3°	90.0°
C2	C7	C12	H12	1.8°	90.0°
C7	C12	C13	H12	180.0°	90.0°
C7	C12	C13	C14	7.5°	90.0°
C7	C12	C13	C15	175.7°	90.0°
H7	C7	C12	C13	1.8°	90.0°
H7	C7	C12	H12	178.2°	90.0°
C12	C13	C14	C15	177.0°	90.0°
C12	C13	C14	H141	180.0°	90.0°
C12	C13	C14	H142	54.7°	90.0°
C12	C13	C14	H143	54.7°	90.0°
C12	C13	C15	C16	179.0°	90.0°
C12	C13	C15	H15	1.0°	90.0°
H12	C12	C13	C14	172.6°	90.0°
H12	C12	C13	C15	4.3°	90.0°
C13	C14	H141	H142	125.3°	90.0°
C13	C14	H141	H143	125.3°	90.0°
C13	C14	H142	H143	114.9°	90.0°
C14	C13	C15	C16	2.2°	90.0°
C14	C13	C15	H15	177.9°	90.0°
C15	C13	C14	H141	3.0°	90.0°
C15	C13	C14	H142	128.3°	90.0°
C15	C13	C14	H143	122.2°	90.0°
C13	C15	C16	H15	180.0°	90.0°
C13	C15	C16	C17	168.1°	90.0°
C13	C15	C16	H16	12.0°	90.0°
H141	C14	H142	H143	114.8°	90.0°
C15	C16	C17	H16	180.0°	90.0°
C15	C16	C17	C18	179.6°	90.0°
C15	C16	C17	H17	0.4°	90.0°
H15	C15	C16	C17	12.0°	90.0°
H15	C15	C16	H16	168.0°	90.0°
C16	C17	C18	H17	180.0°	90.0°
C16	C17	C18	C19	21.0°	90.0°
C16	C17	C18	C20	159.7°	90.0°
H16	C16	C17	C18	0.4°	90.0°
H16	C16	C17	H17	179.6°	90.0°
C17	C18	C19	C20	179.4°	90.0°
C17	C18	C19	H191	180.0°	90.0°
C17	C18	C19	H192	54.7°	90.0°
C17	C18	C19	H193	54.8°	90.0°
C17	C18	C20	C21	2.0°	90.0°
C17	C18	C20	H20	178.0°	90.0°
H17	C17	C18	C19	159.0°	90.0°
H17	C17	C18	C20	20.3°	90.0°
C18	C19	H191	H192	125.3°	90.0°
C18	C19	H191	H193	125.3°	90.0°
C18	C19	H192	H193	116.3°	90.0°
C19	C18	C20	C21	177.3°	90.0°
C19	C18	C20	H20	2.7°	90.0°
C20	C18	C19	H191	0.6°	90.0°
C20	C18	C19	H192	124.6°	90.0°
C20	C18	C19	H193	125.8°	90.0°
C18	C20	C21	H20	180.0°	90.0°
C18	C20	C21	C22	141.5°	90.0°
C18	C20	C21	H21	38.5°	90.0°
H191	C19	H192	H193	116.3°	90.0°
C20	C21	C22	H21	180.0°	90.0°
C20	C21	C22	C23	174.9°	90.0°
C20	C21	C22	H22	5.1°	90.0°
H20	C20	C21	C22	38.5°	90.0°
H20	C20	C21	H21	141.5°	90.0°
C21	C22	C23	H22	180.0°	90.0°
C21	C22	C23	C24	169.4°	90.0°
C21	C22	C23	H23	10.6°	90.0°
H21	C21	C22	C23	5.1°	90.0°
H21	C21	C22	H22	174.9°	90.0°
C22	C23	C24	H23	180.0°	90.0°
C22	C23	C24	C26	176.5°	90.0°
C22	C23	C24	C25	14.1°	90.0°
H22	C22	C23	C24	10.7°	90.0°
H22	C22	C23	H23	169.4°	90.0°
C23	C24	C26	C25	171.3°	90.0°
C23	C24	C26	H261	180.0°	90.0°
C23	C24	C26	H262	54.7°	90.0°
C23	C24	C26	H263	54.8°	90.0°
C23	C24	C25	C27	177.1°	90.0°
C23	C24	C25	H25	2.8°	90.0°
H23	C23	C24	C26	3.5°	90.0°
H23	C23	C24	C25	165.9°	90.0°
C24	C26	H261	H262	125.2°	90.0°
C24	C26	H261	H263	125.3°	90.0°
C24	C26	H262	H263	114.3°	90.0°
C26	C24	C25	C27	12.7°	90.0°
C26	C24	C25	H25	167.3°	90.0°
C25	C24	C26	H261	8.7°	90.0°
C25	C24	C26	H262	116.5°	90.0°
C25	C24	C26	H263	134.0°	90.0°
C24	C25	C27	H25	180.0°	90.0°
C24	C25	C27	C28	178.6°	90.0°
C24	C25	C27	H27	1.4°	90.0°
H261	C26	H262	H263	114.3°	90.0°
C25	C27	C28	H27	180.0°	90.0°
C25	C27	C28	C29	177.7°	90.0°
C25	C27	C28	H28	2.3°	90.0°
H25	C25	C27	C28	1.4°	90.0°
H25	C25	C27	H27	178.6°	90.0°
C27	C28	C29	H28	180.0°	90.0°
C27	C28	C29	C30	0.9°	90.0°
C27	C28	C29	C31	179.6°	90.0°
H27	C27	C28	C29	2.3°	90.0°
H27	C27	C28	H28	177.7°	90.0°
C28	C29	C30	C31	179.5°	90.0°
C28	C29	C30	H301	180.0°	90.0°
C28	C29	C30	H302	54.8°	90.0°
C28	C29	C30	H303	54.8°	90.0°
C28	C29	C31	O2	162.5°	90.0°
C28	C29	C31	H311	72.2°	90.0°
C28	C29	C31	H312	37.2°	90.0°
H28	C28	C29	C30	179.1°	90.0°
H28	C28	C29	C31	0.4°	90.0°
C29	C30	H301	H302	125.3°	90.0°
C29	C30	H301	H303	125.3°	90.0°
C29	C30	H302	H303	114.2°	90.0°
C30	C29	C31	O2	18.0°	90.0°
C30	C29	C31	H311	107.3°	90.0°
C30	C29	C31	H312	143.3°	90.0°
C31	C29	C30	H301	0.5°	90.0°
C31	C29	C30	H302	125.7°	90.0°
C31	C29	C30	H303	124.8°	90.0°
C29	C31	O2	H311	125.3°	90.0°
C29	C31	O2	H312	125.3°	90.0°
C29	C31	H311	H312	118.6°	90.0°
C29	C31	O2	H2	180.0°	90.0°
H301	C30	H302	H303	114.2°	90.0°
O2	C31	H311	H312	118.7°	90.0°
H311	C31	O2	H2	54.8°	90.0°
H312	C31	O2	H2	54.7°	90.0°

Definition date:	2005-01-26
Last modified:	2021-03-13
Release status:	REL
Processing site:	EBI
Derived from:	2BIW