C3D

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C17	sing	1.53Å	1.54Å
C1	C10	sing	1.53Å	1.54Å
C1	C2	sing	1.56Å	1.58Å
C1	H1	sing	1.10Å	1.10Å
C2	C3	sing	1.54Å	1.56Å
C2	C11	sing	1.52Å	1.54Å
C2	H2	sing	1.10Å	1.10Å
C3	C4	sing	1.53Å	1.53Å
C3	H31	sing	1.10Å	1.10Å
C3	H32	sing	1.10Å	1.10Å
C4	C5	sing	1.51Å	1.53Å
C4	H41	sing	1.10Å	1.10Å
C4	H42	sing	1.10Å	1.10Å
C5	C6	doub	1.40Å	1.38Å	Aromatic
C5	C10	sing	1.41Å	1.41Å	Aromatic
C6	C7	sing	1.39Å	1.40Å	Aromatic
C6	H6	sing	1.09Å	1.08Å
C7	O7	sing	1.36Å	1.37Å
C7	C8	doub	1.39Å	1.38Å	Aromatic
C8	C9	sing	1.39Å	1.38Å	Aromatic
C8	H8	sing	1.09Å	1.08Å
C9	C10	doub	1.41Å	1.40Å	Aromatic
C9	H9	sing	1.09Å	1.08Å
C11	C16	sing	1.39Å	1.39Å	Aromatic
C11	C12	doub	1.39Å	1.37Å	Aromatic
C12	C13	sing	1.40Å	1.40Å	Aromatic
C12	H12	sing	1.09Å	1.08Å
C13	C14	doub	1.40Å	1.36Å	Aromatic
C13	H13	sing	1.09Å	1.08Å
C14	C15	sing	1.39Å	1.37Å	Aromatic
C14	H14	sing	1.09Å	1.08Å
C15	C16	doub	1.39Å	1.38Å	Aromatic
C15	H15	sing	1.09Å	1.08Å
C16	H16	sing	1.09Å	1.08Å
C17	C18	doub	1.39Å	1.38Å	Aromatic
C17	C22	sing	1.39Å	1.37Å	Aromatic
C18	C19	sing	1.40Å	1.35Å	Aromatic
C18	H18	sing	1.09Å	1.08Å
C19	C20	doub	1.39Å	1.37Å	Aromatic
C19	H19	sing	1.09Å	1.08Å
C20	O23	sing	1.36Å	1.39Å
C20	C21	sing	1.39Å	1.39Å	Aromatic
C21	C22	doub	1.40Å	1.37Å	Aromatic
C21	H21	sing	1.09Å	1.08Å
C22	H22	sing	1.09Å	1.08Å
C24	C25	sing	1.52Å	1.52Å
C24	O23	sing	1.43Å	1.39Å
C24	H241	sing	1.09Å	1.10Å
C24	H242	sing	1.09Å	1.10Å
C25	N26	sing	1.47Å	1.47Å
C25	H251	sing	1.10Å	1.10Å
C25	H252	sing	1.09Å	1.10Å
C27	C28	sing	1.52Å	1.54Å
C27	N26	sing	1.46Å	1.49Å
C27	H271	sing	1.09Å	1.10Å
C27	H272	sing	1.10Å	1.10Å
C28	C29	sing	1.53Å	1.54Å
C28	H281	sing	1.10Å	1.10Å
C28	H282	sing	1.10Å	1.10Å
O7	HO7	sing	0.97Å	0.95Å
N26	C30	sing	1.46Å	1.49Å
C29	C30	sing	1.52Å	1.55Å
C29	H291	sing	1.09Å	1.10Å
C29	H292	sing	1.10Å	1.10Å
C30	H301	sing	1.10Å	1.10Å
C30	H302	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C17	C1	C10	112.4°	112.3°
C17	C1	C2	115.6°	114.2°
C17	C1	H1	103.0°	104.5°
C1	C17	C18	121.5°	119.5°
C1	C17	C22	118.4°	119.6°
C10	C1	C2	110.2°	112.0°
C10	C1	H1	109.3°	106.9°
C1	C10	C5	122.8°	121.9°
C1	C10	C9	117.2°	119.0°
C2	C1	H1	105.6°	106.2°
C1	C2	C3	111.6°	111.3°
C1	C2	C11	111.4°	113.3°
C1	C2	H2	108.5°	106.7°
C3	C2	C11	114.4°	114.8°
C3	C2	H2	105.0°	106.2°
C2	C3	C4	110.9°	110.6°
C2	C3	H31	109.0°	109.6°
C2	C3	H32	108.7°	110.7°
C11	C2	H2	105.3°	103.6°
C2	C11	C16	122.4°	119.8°
C2	C11	C12	121.2°	119.9°
C4	C3	H31	109.0°	109.9°
C4	C3	H32	108.7°	109.4°
C3	C4	C5	110.9°	114.2°
C3	C4	H41	109.0°	108.5°
C3	C4	H42	108.7°	108.9°
H31	C3	H32	110.6°	106.5°
C5	C4	H41	109.0°	109.8°
C5	C4	H42	108.7°	107.8°
C4	C5	C6	117.5°	118.4°
C4	C5	C10	122.9°	122.1°
H41	C4	H42	110.6°	107.5°
C6	C5	C10	119.6°	119.4°
C5	C6	C7	120.1°	120.8°
C5	C6	H6	120.0°	120.3°
C5	C10	C9	119.1°	119.1°
C7	C6	H6	119.9°	118.8°
C6	C7	O7	119.9°	120.0°
C6	C7	C8	120.5°	119.9°
O7	C7	C8	119.6°	120.1°
C7	O7	HO7	109.5°	110.2°
C7	C8	C9	119.6°	119.9°
C7	C8	H8	120.2°	119.9°
C9	C8	H8	120.2°	120.2°
C8	C9	C10	121.0°	120.9°
C8	C9	H9	119.5°	118.9°
C10	C9	H9	119.5°	120.2°
C16	C11	C12	116.3°	120.3°
C11	C16	C15	122.2°	119.8°
C11	C16	H16	118.9°	120.7°
C11	C12	C13	120.9°	119.9°
C11	C12	H12	119.6°	120.7°
C13	C12	H12	119.6°	119.4°
C12	C13	C14	122.5°	120.0°
C12	C13	H13	118.7°	120.0°
C14	C13	H13	118.7°	120.0°
C13	C14	C15	117.0°	119.9°
C13	C14	H14	121.5°	120.0°
C15	C14	H14	121.5°	120.0°
C14	C15	C16	121.1°	120.1°
C14	C15	H15	119.4°	119.9°
C16	C15	H15	119.5°	120.0°
C15	C16	H16	118.9°	119.5°
C18	C17	C22	120.0°	120.9°
C17	C18	C19	120.6°	119.5°
C17	C18	H18	119.7°	121.0°
C17	C22	C21	119.3°	119.5°
C17	C22	H22	120.3°	121.0°
C19	C18	H18	119.7°	119.5°
C18	C19	C20	120.1°	120.0°
C18	C19	H19	120.0°	119.6°
C20	C19	H19	120.0°	120.3°
C19	C20	O23	116.7°	120.0°
C19	C20	C21	119.6°	120.0°
O23	C20	C21	123.7°	120.1°
C20	O23	C24	123.7°	117.1°
C20	C21	C22	120.2°	120.0°
C20	C21	H21	119.9°	120.3°
C22	C21	H21	119.9°	119.7°
C21	C22	H22	120.4°	119.5°
C25	C24	O23	106.7°	109.4°
C25	C24	H241	110.4°	110.0°
C25	C24	H242	111.0°	111.6°
C24	C25	N26	114.9°	109.6°
C24	C25	H251	107.7°	111.3°
C24	C25	H252	106.4°	110.3°
O23	C24	H241	110.4°	108.0°
O23	C24	H242	111.0°	108.7°
H241	C24	H242	107.4°	109.1°
N26	C25	H251	107.7°	108.3°
N26	C25	H252	106.4°	108.2°
C25	N26	C27	113.6°	110.8°
C25	N26	C30	112.3°	110.8°
H251	C25	H252	113.8°	109.1°
C28	C27	N26	109.2°	102.9°
C28	C27	H271	109.5°	111.7°
C28	C27	H272	109.6°	109.7°
C27	C28	C29	104.0°	105.1°
C27	C28	H281	111.3°	110.8°
C27	C28	H282	112.5°	111.5°
N26	C27	H271	109.6°	112.1°
N26	C27	H272	109.6°	111.7°
C27	N26	C30	102.9°	105.0°
H271	C27	H272	109.3°	108.6°
C29	C28	H281	111.3°	109.8°
C29	C28	H282	112.6°	111.7°
C28	C29	C30	99.2°	105.2°
C28	C29	H291	113.0°	111.8°
C28	C29	H292	115.2°	109.7°
H281	C28	H282	105.3°	107.9°
N26	C30	C29	106.5°	102.9°
N26	C30	H301	110.5°	111.6°
N26	C30	H302	111.2°	112.1°
C30	C29	H291	113.1°	111.5°
C30	C29	H292	115.1°	110.8°
C29	C30	H301	110.5°	109.7°
C29	C30	H302	111.1°	111.8°
H291	C29	H292	101.9°	107.8°
H301	C30	H302	107.2°	108.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C17	C1	C10	C2	130.6°	130.1°
C17	C1	C10	H1	113.8°	114.0°
C17	C1	C2	H1	113.2°	114.6°
C17	C1	C2	C3	83.9°	82.6°
C17	C1	C2	C11	45.4°	48.6°
C17	C1	C2	H2	160.9°	162.0°
C17	C1	C10	C5	110.6°	111.6°
C17	C1	C10	C9	58.8°	67.3°
C1	C17	C18	C22	176.5°	179.9°
C1	C17	C18	C19	178.8°	180.0°
C1	C17	C18	H18	1.3°	0.2°
C1	C17	C22	C21	179.2°	180.0°
C1	C17	C22	H22	0.8°	0.1°
C10	C1	C2	H1	118.0°	116.3°
C10	C1	C2	C3	45.0°	46.5°
C10	C1	C2	C11	174.3°	177.6°
C10	C1	C2	H2	70.3°	69.0°
C1	C10	C5	C4	10.8°	4.0°
C1	C10	C5	C6	169.7°	179.3°
C1	C10	C5	C9	169.3°	178.9°
C1	C10	C9	C8	169.9°	178.9°
C1	C10	C9	H9	10.1°	1.0°
C10	C1	C17	C18	52.1°	145.5°
C10	C1	C17	C22	131.3°	34.6°
C1	C2	C3	C11	127.7°	130.4°
C1	C2	C3	H2	117.4°	115.8°
C1	C2	C11	H2	117.4°	115.3°
C1	C2	C3	C4	62.9°	60.8°
C1	C2	C3	H31	57.1°	60.6°
C1	C2	C3	H32	177.7°	177.7°
C2	C1	C10	C5	20.0°	18.5°
C2	C1	C10	C9	170.6°	162.6°
C1	C2	C11	C16	91.2°	99.3°
C1	C2	C11	C12	92.2°	80.7°
C2	C1	C17	C18	75.6°	85.6°
C2	C1	C17	C22	100.9°	94.3°
H1	C1	C2	C3	162.9°	162.8°
H1	C1	C2	C11	67.8°	66.1°
H1	C1	C2	H2	47.7°	47.3°
H1	C1	C10	C5	135.6°	134.4°
H1	C1	C10	C9	54.9°	46.7°
H1	C1	C17	C18	169.7°	30.1°
H1	C1	C17	C22	13.7°	150.0°
C3	C2	C11	H2	114.8°	115.4°
C2	C3	C4	H31	120.0°	121.2°
C2	C3	C4	H32	119.4°	122.3°
C2	C3	H31	H32	119.4°	119.8°
C2	C3	C4	C5	50.4°	45.3°
C2	C3	C4	H41	69.6°	168.1°
C2	C3	C4	H42	169.8°	75.3°
C3	C2	C11	C16	36.6°	30.0°
C3	C2	C11	C12	140.0°	150.0°
C11	C2	C3	C4	169.4°	168.8°
C11	C2	C3	H31	70.6°	69.8°
C11	C2	C3	H32	50.0°	47.3°
C2	C11	C16	C12	176.7°	180.0°
C2	C11	C12	C13	178.9°	180.0°
C2	C11	C12	H12	1.1°	0.0°
C2	C11	C16	C15	177.9°	180.0°
C2	C11	C16	H16	2.1°	0.0°
H2	C2	C3	C4	54.5°	55.0°
H2	C2	C3	H31	174.5°	176.3°
H2	C2	C3	H32	64.9°	66.5°
H2	C2	C11	C16	151.3°	145.4°
H2	C2	C11	C12	25.2°	34.6°
C4	C3	H31	H32	119.4°	118.4°
C3	C4	C5	H41	120.0°	122.1°
C3	C4	C5	H42	119.4°	121.1°
C3	C4	H41	H42	119.4°	117.6°
C3	C4	C5	C6	155.0°	165.8°
C3	C4	C5	C10	25.5°	17.5°
H31	C3	C4	C5	69.6°	75.9°
H31	C3	C4	H41	170.4°	46.9°
H31	C3	C4	H42	49.9°	163.6°
H32	C3	C4	C5	169.8°	167.5°
H32	C3	C4	H41	49.8°	69.7°
H32	C3	C4	H42	70.8°	47.0°
C5	C4	H41	H42	119.5°	117.0°
C4	C5	C6	C10	179.5°	176.8°
C4	C5	C6	C7	179.6°	177.6°
C4	C5	C6	H6	0.4°	2.1°
C4	C5	C10	C9	180.0°	177.2°
H41	C4	C5	C6	85.0°	43.7°
H41	C4	C5	C10	94.5°	139.6°
H42	C4	C5	C6	35.6°	73.1°
H42	C4	C5	C10	144.9°	103.7°
C5	C6	C7	H6	180.0°	179.6°
C5	C6	C7	O7	178.9°	179.8°
C5	C6	C7	C8	0.7°	0.6°
C6	C5	C10	C9	0.5°	0.5°
C10	C5	C6	C7	0.1°	0.8°
C10	C5	C6	H6	179.9°	178.9°
C5	C10	C9	C8	0.0°	0.0°
C5	C10	C9	H9	180.0°	179.9°
C6	C7	O7	C8	178.2°	179.6°
C6	C7	C8	C9	1.2°	0.1°
C6	C7	C8	H8	178.9°	179.8°
C6	C7	O7	HO7	81.3°	158.0°
H6	C6	C7	O7	1.1°	0.6°
H6	C6	C7	C8	179.3°	179.1°
O7	C7	C8	C9	179.3°	179.7°
O7	C7	C8	H8	0.7°	0.2°
C7	C8	C9	H8	180.0°	179.9°
C7	C8	C9	C10	0.8°	0.2°
C7	C8	C9	H9	179.2°	179.9°
C8	C7	O7	HO7	100.6°	22.3°
C8	C9	C10	H9	180.0°	179.9°
H8	C8	C9	C10	179.2°	179.9°
H8	C8	C9	H9	0.8°	0.0°
C16	C11	C12	C13	2.2°	0.0°
C16	C11	C12	H12	177.8°	180.0°
C11	C16	C15	C14	0.2°	0.0°
C11	C16	C15	H16	180.0°	180.0°
C11	C16	C15	H15	179.8°	180.0°
C11	C12	C13	H12	180.0°	180.0°
C11	C12	C13	C14	1.9°	0.1°
C11	C12	C13	H13	178.0°	180.0°
C12	C11	C16	C15	1.2°	0.0°
C12	C11	C16	H16	178.8°	180.0°
C12	C13	C14	H13	180.0°	179.9°
C12	C13	C14	C15	0.5°	0.0°
C12	C13	C14	H14	179.5°	179.9°
H12	C12	C13	C14	178.1°	180.0°
H12	C12	C13	H13	1.9°	0.0°
C13	C14	C15	H14	180.0°	180.0°
C13	C14	C15	C16	0.6°	0.0°
C13	C14	C15	H15	179.4°	180.0°
H13	C13	C14	C15	179.5°	180.0°
H13	C13	C14	H14	0.5°	0.0°
C14	C15	C16	H15	180.0°	180.0°
C14	C15	C16	H16	179.8°	180.0°
H14	C14	C15	C16	179.4°	180.0°
H14	C14	C15	H15	0.6°	0.0°
H15	C15	C16	H16	0.2°	0.0°
C17	C18	C19	H18	180.0°	179.9°
C17	C18	C19	C20	4.0°	0.0°
C17	C18	C19	H19	175.9°	180.0°
C18	C17	C22	C21	4.2°	0.1°
C18	C17	C22	H22	175.8°	180.0°
C22	C17	C18	C19	4.7°	0.1°
C22	C17	C18	H18	175.2°	180.0°
C17	C22	C21	C20	3.0°	0.0°
C17	C22	C21	H22	180.0°	180.0°
C17	C22	C21	H21	177.0°	180.0°
C18	C19	C20	H19	180.0°	180.0°
C18	C19	C20	O23	177.0°	179.9°
C18	C19	C20	C21	2.8°	0.0°
H18	C18	C19	C20	175.9°	179.9°
H18	C18	C19	H19	4.1°	0.1°
C19	C20	O23	C21	179.8°	179.9°
C19	C20	C21	C22	2.3°	0.0°
C19	C20	C21	H21	177.7°	179.9°
C19	C20	O23	C24	154.1°	30.0°
H19	C19	C20	O23	3.0°	0.1°
H19	C19	C20	C21	177.2°	180.0°
O23	C20	C21	C22	177.5°	179.9°
O23	C20	C21	H21	2.6°	0.1°
C20	O23	C24	C25	175.1°	149.7°
C20	O23	C24	H241	55.1°	30.0°
C20	O23	C24	H242	63.8°	88.2°
C20	C21	C22	H21	180.0°	179.9°
C20	C21	C22	H22	177.0°	180.0°
C21	C20	O23	C24	26.1°	149.9°
H21	C21	C22	H22	3.0°	0.1°
C25	C24	O23	H241	120.0°	119.7°
C25	C24	O23	H242	121.1°	122.1°
C25	C24	H241	H242	121.1°	122.7°
C24	C25	N26	H251	120.0°	121.5°
C24	C25	N26	H252	117.5°	120.4°
C24	C25	H251	H252	117.7°	122.0°
C24	C25	N26	C27	160.4°	178.5°
C24	C25	N26	C30	83.3°	65.4°
O23	C24	H241	H242	121.2°	118.0°
O23	C24	C25	N26	81.4°	178.5°
O23	C24	C25	H251	158.6°	61.8°
O23	C24	C25	H252	36.2°	59.5°
H241	C24	C25	N26	38.6°	60.0°
H241	C24	C25	H251	81.4°	179.7°
H241	C24	C25	H252	156.1°	59.0°
H242	C24	C25	N26	157.5°	61.2°
H242	C24	C25	H251	37.5°	58.5°
H242	C24	C25	H252	84.9°	179.8°
N26	C25	H251	H252	117.8°	117.5°
C25	N26	C27	C28	133.5°	162.1°
C25	N26	C27	C30	121.7°	119.6°
C25	N26	C27	H271	106.5°	77.7°
C25	N26	C27	H272	13.4°	44.5°
C25	N26	C30	C29	157.3°	162.0°
C25	N26	C30	H301	37.3°	44.4°
C25	N26	C30	H302	81.6°	77.8°
H251	C25	N26	C27	40.4°	60.0°
H251	C25	N26	C30	156.7°	56.1°
H252	C25	N26	C27	82.1°	58.1°
H252	C25	N26	C30	34.3°	174.2°
C28	C27	N26	H271	120.0°	120.1°
C28	C27	N26	H272	120.1°	117.6°
C28	C27	H271	H272	120.1°	121.2°
C27	C28	C29	H281	120.0°	119.2°
C27	C28	C29	H282	122.0°	121.1°
C27	C28	H281	H282	122.2°	122.3°
C28	C27	N26	C30	11.8°	42.5°
C27	C28	C29	C30	34.0°	0.3°
C27	C28	C29	H291	154.0°	120.9°
C27	C28	C29	H292	89.5°	119.5°
N26	C27	H271	H272	120.1°	124.0°
N26	C27	C28	C29	15.0°	25.4°
N26	C27	C28	H281	135.0°	93.1°
N26	C27	C28	H282	107.0°	146.7°
C27	N26	C30	C29	34.7°	42.3°
C27	N26	C30	H301	85.3°	75.2°
C27	N26	C30	H302	155.8°	162.6°
H271	C27	C28	C29	105.0°	145.9°
H271	C27	C28	H281	15.0°	27.3°
H271	C27	C28	H282	133.0°	92.9°
H271	C27	N26	C30	131.8°	162.6°
H272	C27	C28	C29	135.1°	93.6°
H272	C27	C28	H281	104.9°	147.8°
H272	C27	C28	H282	13.1°	27.7°
H272	C27	N26	C30	108.3°	75.1°
C29	C28	H281	H282	122.3°	122.0°
C28	C29	C30	N26	43.4°	25.0°
C28	C29	C30	H291	120.0°	121.4°
C28	C29	C30	H292	123.5°	118.5°
C28	C29	H291	H292	124.2°	120.7°
C28	C29	C30	H301	76.5°	94.0°
C28	C29	C30	H302	164.6°	145.5°
H281	C28	C29	C30	154.0°	119.0°
H281	C28	C29	H291	86.0°	119.8°
H281	C28	C29	H292	30.5°	0.3°
H282	C28	C29	C30	88.1°	121.4°
H282	C28	C29	H291	31.9°	0.2°
H282	C28	C29	H292	148.5°	119.4°
N26	C30	C29	H301	120.0°	118.9°
N26	C30	C29	H302	121.2°	120.5°
N26	C30	C29	H291	163.4°	146.3°
N26	C30	C29	H292	80.0°	93.6°
N26	C30	H301	H302	121.2°	124.2°
C30	C29	H291	H292	124.2°	121.9°
C29	C30	H301	H302	121.2°	122.4°
H291	C29	C30	H301	43.4°	27.4°
H291	C29	C30	H302	75.4°	93.2°
H292	C29	C30	H301	160.0°	147.5°
H292	C29	C30	H302	41.2°	26.9°

Definition date:	2007-02-21
Last modified:	2020-06-17
Release status:	REL
Processing site:	PDBJ