803

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	0.00Å	1.55Å
C1	C9	sing	0.00Å	1.54Å
C1	O4	sing	0.00Å	1.43Å
C1	H1	sing	0.00Å	1.12Å
C2	C3	sing	0.00Å	1.55Å
C2	H21	sing	0.00Å	1.12Å
C2	H22	sing	0.00Å	1.11Å
C3	C21	sing	0.00Å	1.54Å
C3	C4	sing	0.00Å	1.51Å
C3	H3	sing	0.00Å	1.12Å
C21	H211	sing	0.00Å	1.11Å
C21	H212	sing	0.00Å	1.12Å
C21	H213	sing	0.00Å	1.11Å
C4	C24	doub	0.00Å	1.34Å
C4	H4	sing	0.00Å	1.10Å
C24	C5	sing	0.00Å	1.47Å
C24	C9	sing	0.00Å	1.50Å
C5	C6	doub	0.00Å	1.34Å
C5	H5	sing	0.00Å	1.10Å
C6	C7	sing	0.00Å	1.50Å
C6	H6	sing	0.00Å	1.10Å
C7	C20	sing	0.00Å	1.54Å
C7	C8	sing	0.00Å	1.54Å
C7	H7	sing	0.00Å	1.11Å
C20	H201	sing	0.00Å	1.12Å
C20	H202	sing	0.00Å	1.12Å
C20	H203	sing	0.00Å	1.11Å
C8	C9	sing	0.00Å	1.54Å
C8	C10	sing	0.00Å	1.53Å
C8	H8	sing	0.00Å	1.11Å
C9	H9	sing	0.00Å	1.12Å
C10	C11	sing	0.00Å	1.54Å
C10	H101	sing	0.00Å	1.11Å
C10	H102	sing	0.00Å	1.12Å
C11	C12	sing	0.00Å	1.53Å
C11	H111	sing	0.00Å	1.12Å
C11	H112	sing	0.00Å	1.11Å
C12	C13	sing	0.00Å	1.55Å
C12	O1	sing	0.00Å	1.44Å
C12	H12	sing	0.00Å	1.11Å
C13	C14	sing	0.00Å	1.53Å
C13	H131	sing	0.00Å	1.11Å
C13	H132	sing	0.00Å	1.11Å
C14	O3	sing	0.00Å	1.43Å
C14	C15	sing	0.00Å	1.53Å
C14	H14	sing	0.00Å	1.11Å
O3	HO3	sing	0.00Å	0.95Å
C15	C22	sing	0.00Å	1.50Å
C15	H151	sing	0.00Å	1.12Å
C15	H152	sing	0.00Å	1.12Å
C22	O2	doub	0.00Å	1.22Å
C22	O1	sing	0.00Å	1.34Å
O4	C23	sing	0.00Å	1.34Å
C23	O5	doub	0.00Å	1.22Å
C23	C16	sing	0.00Å	1.50Å
C16	C19	sing	0.00Å	1.54Å
C16	C17	sing	0.00Å	1.54Å
C16	H16	sing	0.00Å	1.11Å
C19	H191	sing	0.00Å	1.11Å
C19	H192	sing	0.00Å	1.12Å
C19	H193	sing	0.00Å	1.12Å
C17	C18	sing	0.00Å	1.54Å
C17	H171	sing	0.00Å	1.11Å
C17	H172	sing	0.00Å	1.12Å
C18	H181	sing	0.00Å	1.11Å
C18	H182	sing	0.00Å	1.12Å
C18	H183	sing	0.00Å	1.11Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C9	107.5°	90.0°
C2	C1	O4	110.3°	90.0°
C2	C1	H1	109.9°	90.0°
C1	C2	C3	111.8°	90.0°
C1	C2	H21	111.4°	90.0°
C1	C2	H22	111.4°	90.0°
C9	C1	O4	108.6°	90.0°
C9	C1	H1	111.6°	90.0°
C1	C9	C24	110.7°	90.0°
C1	C9	C8	108.9°	90.0°
C1	C9	H9	108.8°	90.0°
O4	C1	H1	108.9°	90.0°
C1	O4	C23	112.0°	90.0°
C3	C2	H21	111.4°	90.0°
C3	C2	H22	111.4°	90.0°
C2	C3	C21	111.4°	90.0°
C2	C3	C4	113.7°	90.0°
C2	C3	H3	105.0°	90.0°
H21	C2	H22	98.9°	90.0°
C21	C3	C4	108.9°	90.0°
C21	C3	H3	110.1°	90.0°
C3	C21	H211	111.3°	90.0°
C3	C21	H212	111.5°	90.0°
C3	C21	H213	111.5°	90.0°
C4	C3	H3	107.6°	90.0°
C3	C4	C24	123.9°	90.0°
C3	C4	H4	124.6°	90.0°
H211	C21	H212	111.5°	90.0°
H211	C21	H213	111.6°	90.0°
H212	C21	H213	98.9°	90.0°
C24	C4	H4	111.5°	90.0°
C4	C24	C5	120.1°	90.0°
C4	C24	C9	121.5°	90.0°
C5	C24	C9	118.4°	90.0°
C24	C5	C6	122.0°	90.0°
C24	C5	H5	123.8°	90.0°
C24	C9	C8	108.8°	90.0°
C24	C9	H9	108.9°	90.0°
C6	C5	H5	114.2°	90.0°
C5	C6	C7	123.0°	90.0°
C5	C6	H6	112.4°	90.0°
C7	C6	H6	124.7°	90.0°
C6	C7	C20	113.4°	90.0°
C6	C7	C8	108.2°	90.0°
C6	C7	H7	108.4°	90.0°
C20	C7	C8	111.3°	90.0°
C20	C7	H7	105.0°	90.0°
C7	C20	H201	113.4°	90.0°
C7	C20	H202	110.8°	90.0°
C7	C20	H203	110.8°	90.0°
C8	C7	H7	110.5°	90.0°
C7	C8	C9	111.8°	90.0°
C7	C8	C10	110.7°	90.0°
C7	C8	H8	107.0°	90.0°
H201	C20	H202	110.7°	90.0°
H201	C20	H203	110.7°	90.0°
H202	C20	H203	99.5°	90.0°
C9	C8	C10	109.2°	90.0°
C9	C8	H8	108.5°	90.0°
C8	C9	H9	110.7°	90.0°
C10	C8	H8	109.7°	90.0°
C8	C10	C11	109.3°	90.0°
C8	C10	H101	112.3°	90.0°
C8	C10	H102	112.3°	90.0°
C11	C10	H101	112.3°	90.0°
C11	C10	H102	112.3°	90.0°
C10	C11	C12	106.0°	90.0°
C10	C11	H111	113.5°	90.0°
C10	C11	H112	113.5°	90.0°
H101	C10	H102	98.1°	90.0°
C12	C11	H111	113.5°	90.0°
C12	C11	H112	113.5°	90.0°
C11	C12	C13	109.1°	90.0°
C11	C12	O1	106.1°	90.0°
C11	C12	H12	116.4°	90.0°
H111	C11	H112	97.0°	90.0°
C13	C12	O1	119.9°	90.0°
C13	C12	H12	101.3°	90.0°
C12	C13	C14	111.7°	90.0°
C12	C13	H131	111.4°	90.0°
C12	C13	H132	111.4°	90.0°
O1	C12	H12	104.6°	90.0°
C12	O1	C22	117.1°	90.0°
C14	C13	H131	111.4°	90.0°
C14	C13	H132	111.4°	90.0°
C13	C14	O3	110.1°	90.0°
C13	C14	C15	104.6°	90.0°
C13	C14	H14	113.3°	90.0°
H131	C13	H132	99.0°	90.0°
O3	C14	C15	112.3°	90.0°
O3	C14	H14	105.7°	90.0°
C14	O3	HO3	110.1°	90.0°
C15	C14	H14	111.1°	90.0°
C14	C15	C22	106.9°	90.0°
C14	C15	H151	113.2°	90.0°
C14	C15	H152	113.2°	90.0°
C22	C15	H151	113.2°	90.0°
C22	C15	H152	113.1°	90.0°
C15	C22	O2	120.3°	90.0°
C15	C22	O1	119.5°	90.0°
H151	C15	H152	97.3°	90.0°
O2	C22	O1	120.3°	90.0°
O4	C23	O5	123.1°	90.0°
O4	C23	C16	113.9°	90.0°
O5	C23	C16	123.0°	90.0°
C23	C16	C19	110.0°	90.0°
C23	C16	C17	110.2°	90.0°
C23	C16	H16	108.9°	90.0°
C19	C16	C17	110.3°	90.0°
C19	C16	H16	108.8°	90.0°
C16	C19	H191	110.0°	90.0°
C16	C19	H192	112.0°	90.0°
C16	C19	H193	112.0°	90.0°
C17	C16	H16	108.6°	90.0°
C16	C17	C18	108.0°	90.0°
C16	C17	H171	112.7°	90.0°
C16	C17	H172	112.7°	90.0°
H191	C19	H192	112.1°	90.0°
H191	C19	H193	112.0°	90.0°
H192	C19	H193	98.3°	90.0°
C18	C17	H171	112.8°	90.0°
C18	C17	H172	112.7°	90.0°
C17	C18	H181	108.0°	90.0°
C17	C18	H182	112.7°	90.0°
C17	C18	H183	112.7°	90.0°
H171	C17	H172	97.7°	90.0°
H181	C18	H182	112.7°	90.0°
H181	C18	H183	112.8°	90.0°
H182	C18	H183	97.7°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C9	O4	119.3°	90.0°
C2	C1	C9	H1	120.6°	90.0°
C2	C1	O4	H1	120.7°	90.0°
C1	C2	C3	H21	125.3°	90.0°
C1	C2	C3	H22	125.3°	90.0°
C1	C2	H21	H22	117.3°	90.0°
C1	C2	C3	C21	92.0°	90.0°
C1	C2	C3	C4	31.5°	90.0°
C1	C2	C3	H3	148.9°	90.0°
C2	C1	C9	C24	58.2°	90.0°
C2	C1	C9	C8	177.8°	90.0°
C2	C1	C9	H9	61.4°	90.0°
C2	C1	O4	C23	82.4°	90.0°
C9	C1	O4	H1	121.7°	90.0°
C9	C1	C2	C3	59.7°	90.0°
C9	C1	C2	H21	65.5°	90.0°
C9	C1	C2	H22	175.0°	90.0°
C1	C9	C24	C4	30.1°	90.0°
C1	C9	C24	C5	150.3°	90.0°
C1	C9	C24	C8	119.7°	90.0°
C1	C9	C24	H9	119.5°	90.0°
C1	C9	C8	C7	178.8°	90.0°
C1	C9	C8	H9	119.6°	90.0°
C1	C9	C8	C10	58.4°	90.0°
C1	C9	C8	H8	61.1°	90.0°
C9	C1	O4	C23	160.0°	90.0°
O4	C1	C2	C3	58.5°	90.0°
O4	C1	C2	H21	176.2°	90.0°
O4	C1	C2	H22	66.8°	90.0°
O4	C1	C9	C24	61.1°	90.0°
O4	C1	C9	C8	58.5°	90.0°
O4	C1	C9	H9	179.3°	90.0°
C1	O4	C23	O5	0.6°	90.0°
C1	O4	C23	C16	179.5°	90.0°
H1	C1	C2	C3	178.6°	90.0°
H1	C1	C2	H21	56.1°	90.0°
H1	C1	C2	H22	53.3°	90.0°
H1	C1	C9	C24	178.8°	90.0°
H1	C1	C9	C8	61.6°	90.0°
H1	C1	C9	H9	59.2°	90.0°
H1	C1	O4	C23	38.3°	90.0°
C3	C2	H21	H22	117.2°	90.0°
C2	C3	C21	C4	126.2°	90.0°
C2	C3	C21	H3	116.0°	90.0°
C2	C3	C4	H3	115.8°	90.0°
C2	C3	C21	H211	180.0°	90.0°
C2	C3	C21	H212	54.8°	90.0°
C2	C3	C21	H213	54.7°	90.0°
C2	C3	C4	C24	1.2°	90.0°
C2	C3	C4	H4	178.7°	90.0°
H21	C2	C3	C21	142.8°	90.0°
H21	C2	C3	C4	93.7°	90.0°
H21	C2	C3	H3	23.6°	90.0°
H22	C2	C3	C21	33.3°	90.0°
H22	C2	C3	C4	156.8°	90.0°
H22	C2	C3	H3	85.8°	90.0°
C21	C3	C4	H3	119.4°	90.0°
C3	C21	H211	H212	125.2°	90.0°
C3	C21	H211	H213	125.3°	90.0°
C3	C21	H212	H213	117.4°	90.0°
C21	C3	C4	C24	123.6°	90.0°
C21	C3	C4	H4	56.4°	90.0°
C4	C3	C21	H211	53.9°	90.0°
C4	C3	C21	H212	179.1°	90.0°
C4	C3	C21	H213	71.5°	90.0°
C3	C4	C24	H4	179.9°	90.0°
C3	C4	C24	C5	179.9°	90.0°
C3	C4	C24	C9	0.5°	90.0°
H3	C3	C21	H211	63.9°	90.0°
H3	C3	C21	H212	61.3°	90.0°
H3	C3	C21	H213	170.8°	90.0°
H3	C3	C4	C24	117.0°	90.0°
H3	C3	C4	H4	62.9°	90.0°
H211	C21	H212	H213	117.5°	90.0°
C4	C24	C5	C9	179.6°	90.0°
C4	C24	C5	C6	178.4°	90.0°
C4	C24	C5	H5	1.6°	90.0°
C4	C24	C9	C8	149.8°	90.0°
C4	C24	C9	H9	89.4°	90.0°
H4	C4	C24	C5	0.2°	90.0°
H4	C4	C24	C9	179.4°	90.0°
C24	C5	C6	H5	180.0°	90.0°
C24	C5	C6	C7	0.5°	90.0°
C24	C5	C6	H6	179.5°	90.0°
C5	C24	C9	C8	30.6°	90.0°
C5	C24	C9	H9	90.2°	90.0°
C9	C24	C5	C6	2.0°	90.0°
C9	C24	C5	H5	178.0°	90.0°
C24	C9	C8	C7	58.0°	90.0°
C24	C9	C8	H9	119.7°	90.0°
C24	C9	C8	C10	179.2°	90.0°
C24	C9	C8	H8	59.7°	90.0°
C5	C6	C7	H6	180.0°	90.0°
C5	C6	C7	C20	98.0°	90.0°
C5	C6	C7	C8	26.0°	90.0°
C5	C6	C7	H7	145.9°	90.0°
H5	C5	C6	C7	179.6°	90.0°
H5	C5	C6	H6	0.5°	90.0°
C6	C7	C20	C8	122.2°	90.0°
C6	C7	C20	H7	118.1°	90.0°
C6	C7	C8	H7	118.5°	90.0°
C6	C7	C20	H201	180.0°	90.0°
C6	C7	C20	H202	54.7°	90.0°
C6	C7	C20	H203	54.7°	90.0°
C6	C7	C8	C9	55.3°	90.0°
C6	C7	C8	C10	177.2°	90.0°
C6	C7	C8	H8	63.4°	90.0°
H6	C6	C7	C20	82.0°	90.0°
H6	C6	C7	C8	154.1°	90.0°
H6	C6	C7	H7	34.2°	90.0°
C20	C7	C8	H7	116.3°	90.0°
C7	C20	H201	H202	125.3°	90.0°
C7	C20	H201	H203	125.3°	90.0°
C7	C20	H202	H203	116.7°	90.0°
C20	C7	C8	C9	69.9°	90.0°
C20	C7	C8	C10	52.0°	90.0°
C20	C7	C8	H8	171.5°	90.0°
C8	C7	C20	H201	57.8°	90.0°
C8	C7	C20	H202	67.5°	90.0°
C8	C7	C20	H203	176.9°	90.0°
C7	C8	C9	C10	122.8°	90.0°
C7	C8	C9	H8	117.7°	90.0°
C7	C8	C10	H8	117.8°	90.0°
C7	C8	C9	H9	61.6°	90.0°
C7	C8	C10	C11	61.5°	90.0°
C7	C8	C10	H101	173.2°	90.0°
C7	C8	C10	H102	63.7°	90.0°
H7	C7	C20	H201	61.9°	90.0°
H7	C7	C20	H202	172.9°	90.0°
H7	C7	C20	H203	63.4°	90.0°
H7	C7	C8	C9	173.8°	90.0°
H7	C7	C8	C10	64.3°	90.0°
H7	C7	C8	H8	55.1°	90.0°
H201	C20	H202	H203	116.6°	90.0°
C9	C8	C10	H8	118.8°	90.0°
C9	C8	C10	C11	175.0°	90.0°
C9	C8	C10	H101	49.7°	90.0°
C9	C8	C10	H102	59.7°	90.0°
C10	C8	C9	H9	61.2°	90.0°
C8	C10	C11	H101	125.3°	90.0°
C8	C10	C11	H102	125.2°	90.0°
C8	C10	H101	H102	118.2°	90.0°
C8	C10	C11	C12	162.6°	90.0°
C8	C10	C11	H111	72.1°	90.0°
C8	C10	C11	H112	37.3°	90.0°
H8	C8	C9	H9	179.4°	90.0°
H8	C8	C10	C11	56.2°	90.0°
H8	C8	C10	H101	69.0°	90.0°
H8	C8	C10	H102	178.5°	90.0°
C11	C10	H101	H102	118.2°	90.0°
C10	C11	C12	H111	125.2°	90.0°
C10	C11	C12	H112	125.2°	90.0°
C10	C11	H111	H112	119.4°	90.0°
C10	C11	C12	C13	179.6°	90.0°
C10	C11	C12	O1	49.9°	90.0°
C10	C11	C12	H12	65.9°	90.0°
H101	C10	C11	C12	37.3°	90.0°
H101	C10	C11	H111	162.5°	90.0°
H101	C10	C11	H112	88.0°	90.0°
H102	C10	C11	C12	72.2°	90.0°
H102	C10	C11	H111	53.1°	90.0°
H102	C10	C11	H112	162.6°	90.0°
C12	C11	H111	H112	119.5°	90.0°
C11	C12	C13	O1	122.5°	90.0°
C11	C12	C13	H12	123.3°	90.0°
C11	C12	O1	H12	123.6°	90.0°
C11	C12	C13	C14	121.2°	90.0°
C11	C12	C13	H131	4.0°	90.0°
C11	C12	C13	H132	113.6°	90.0°
C11	C12	O1	C22	96.7°	90.0°
H111	C11	C12	C13	55.2°	90.0°
H111	C11	C12	O1	75.3°	90.0°
H111	C11	C12	H12	168.9°	90.0°
H112	C11	C12	C13	54.4°	90.0°
H112	C11	C12	O1	175.2°	90.0°
H112	C11	C12	H12	59.4°	90.0°
C13	C12	O1	H12	112.5°	90.0°
C12	C13	C14	H131	125.2°	90.0°
C12	C13	C14	H132	125.3°	90.0°
C12	C13	H131	H132	117.3°	90.0°
C12	C13	C14	O3	75.7°	90.0°
C12	C13	C14	C15	45.1°	90.0°
C12	C13	C14	H14	166.2°	90.0°
C13	C12	O1	C22	27.2°	90.0°
O1	C12	C13	C14	1.3°	90.0°
O1	C12	C13	H131	126.5°	90.0°
O1	C12	C13	H132	124.0°	90.0°
C12	O1	C22	C15	0.8°	90.0°
C12	O1	C22	O2	179.2°	90.0°
H12	C12	C13	C14	115.5°	90.0°
H12	C12	C13	H131	119.3°	90.0°
H12	C12	C13	H132	9.7°	90.0°
H12	C12	O1	C22	139.7°	90.0°
C14	C13	H131	H132	117.3°	90.0°
C13	C14	O3	C15	116.1°	90.0°
C13	C14	O3	H14	122.7°	90.0°
C13	C14	C15	H14	122.5°	90.0°
C13	C14	O3	HO3	180.0°	90.0°
C13	C14	C15	C22	69.5°	90.0°
C13	C14	C15	H151	55.8°	90.0°
C13	C14	C15	H152	165.3°	90.0°
H131	C13	C14	O3	159.1°	90.0°
H131	C13	C14	C15	80.1°	90.0°
H131	C13	C14	H14	41.0°	90.0°
H132	C13	C14	O3	49.6°	90.0°
H132	C13	C14	C15	170.4°	90.0°
H132	C13	C14	H14	68.5°	90.0°
O3	C14	C15	H14	118.1°	90.0°
O3	C14	C15	C22	49.8°	90.0°
O3	C14	C15	H151	175.1°	90.0°
O3	C14	C15	H152	75.4°	90.0°
C15	C14	O3	HO3	63.9°	90.0°
C14	C15	C22	H151	125.3°	90.0°
C14	C15	C22	H152	125.3°	90.0°
C14	C15	H151	H152	119.2°	90.0°
C14	C15	C22	O2	131.3°	90.0°
C14	C15	C22	O1	48.7°	90.0°
H14	C14	O3	HO3	57.4°	90.0°
H14	C14	C15	C22	168.0°	90.0°
H14	C14	C15	H151	66.7°	90.0°
H14	C14	C15	H152	42.8°	90.0°
C22	C15	H151	H152	119.0°	90.0°
C15	C22	O2	O1	180.0°	90.0°
H151	C15	C22	O2	103.4°	90.0°
H151	C15	C22	O1	76.6°	90.0°
H152	C15	C22	O2	6.0°	90.0°
H152	C15	C22	O1	174.0°	90.0°
O4	C23	O5	C16	179.9°	90.0°
O4	C23	C16	C19	121.6°	90.0°
O4	C23	C16	C17	116.6°	90.0°
O4	C23	C16	H16	2.5°	90.0°
O5	C23	C16	C19	58.5°	90.0°
O5	C23	C16	C17	63.3°	90.0°
O5	C23	C16	H16	177.6°	90.0°
C23	C16	C19	C17	121.7°	90.0°
C23	C16	C19	H16	119.2°	90.0°
C23	C16	C17	H16	119.2°	90.0°
C23	C16	C19	H191	180.0°	90.0°
C23	C16	C19	H192	54.7°	90.0°
C23	C16	C19	H193	54.7°	90.0°
C23	C16	C17	C18	63.5°	90.0°
C23	C16	C17	H171	171.2°	90.0°
C23	C16	C17	H172	61.8°	90.0°
C19	C16	C17	H16	119.2°	90.0°
C16	C19	H191	H192	125.3°	90.0°
C16	C19	H191	H193	125.3°	90.0°
C16	C19	H192	H193	117.9°	90.0°
C19	C16	C17	C18	174.9°	90.0°
C19	C16	C17	H171	49.7°	90.0°
C19	C16	C17	H172	59.8°	90.0°
C17	C16	C19	H191	58.2°	90.0°
C17	C16	C19	H192	176.4°	90.0°
C17	C16	C19	H193	67.0°	90.0°
C16	C17	C18	H171	125.3°	90.0°
C16	C17	C18	H172	125.2°	90.0°
C16	C17	H171	H172	118.7°	90.0°
C16	C17	C18	H181	180.0°	90.0°
C16	C17	C18	H182	54.8°	90.0°
C16	C17	C18	H183	54.7°	90.0°
H16	C16	C19	H191	60.8°	90.0°
H16	C16	C19	H192	64.5°	90.0°
H16	C16	C19	H193	173.9°	90.0°
H16	C16	C17	C18	55.8°	90.0°
H16	C16	C17	H171	69.5°	90.0°
H16	C16	C17	H172	179.0°	90.0°
H191	C19	H192	H193	117.9°	90.0°
C18	C17	H171	H172	118.7°	90.0°
C17	C18	H181	H182	125.2°	90.0°
C17	C18	H181	H183	125.3°	90.0°
C17	C18	H182	H183	118.6°	90.0°
H171	C17	C18	H181	54.8°	90.0°
H171	C17	C18	H182	180.0°	90.0°
H171	C17	C18	H183	70.6°	90.0°
H172	C17	C18	H181	54.7°	90.0°
H172	C17	C18	H182	70.5°	90.0°
H172	C17	C18	H183	179.9°	90.0°
H181	C18	H182	H183	118.7°	90.0°

Definition date:	1999-08-11
Last modified:	2020-06-17
Release status:	REL
Processing site:	RCSB
Derived from:	1CQP