Obsolete: STO

STO was replaced with STU on

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.39Å	1.38Å	Aromatic
C1	C23	sing	1.39Å	1.42Å	Aromatic
C1	H1	sing	1.08Å	1.10Å
C2	C3	sing	1.38Å	1.40Å	Aromatic
C2	H2	sing	1.08Å	1.10Å
C3	C4	doub	1.38Å	1.39Å	Aromatic
C3	H3	sing	1.08Å	1.10Å
C4	C5	sing	1.39Å	1.42Å	Aromatic
C4	H4	sing	1.08Å	1.10Å
C5	N6	sing	1.37Å	1.42Å	Aromatic
C5	C23	doub	1.41Å	1.42Å	Aromatic
N6	C7	sing	1.39Å	1.39Å	Aromatic
N6	C24	sing	1.46Å	1.50Å
C7	C8	doub	1.40Å	1.43Å	Aromatic
C7	C22	sing	1.40Å	1.42Å	Aromatic
C8	N9	sing	1.35Å	1.39Å	Aromatic
C8	C16	sing	1.39Å	1.42Å	Aromatic
N9	C10	sing	1.39Å	1.40Å	Aromatic
N9	C28	sing	1.46Å	1.48Å
C10	C11	doub	1.39Å	1.41Å	Aromatic
C10	C15	sing	1.42Å	1.42Å	Aromatic
C11	C12	sing	1.38Å	1.41Å	Aromatic
C11	H11	sing	1.08Å	1.10Å
C12	C13	doub	1.38Å	1.40Å	Aromatic
C12	H12	sing	1.08Å	1.10Å
C13	C14	sing	1.38Å	1.39Å	Aromatic
C13	H13	sing	1.08Å	1.10Å
C14	C15	doub	1.40Å	1.43Å	Aromatic
C14	H14	sing	1.08Å	1.10Å
C15	C16	sing	1.46Å	1.44Å	Aromatic
C16	C17	doub	1.41Å	1.44Å	Aromatic
C17	C18	sing	1.47Å	1.48Å
C17	C21	sing	1.39Å	1.39Å	Aromatic
C18	N19	sing	1.34Å	1.33Å
C18	O30	doub	1.22Å	1.21Å
N19	C20	sing	1.47Å	1.44Å
N19	HN9	sing	0.97Å	1.02Å
C20	C21	sing	1.51Å	1.51Å
C20	H201	sing	1.09Å	1.11Å
C20	H202	sing	1.09Å	1.11Å
C21	C22	doub	1.39Å	1.42Å	Aromatic
C22	C23	sing	1.46Å	1.43Å	Aromatic
C24	C25	sing	1.52Å	1.55Å
C24	O29	sing	1.40Å	1.44Å
C24	C35	sing	1.53Å	1.53Å
C25	C26	sing	1.53Å	1.53Å
C25	O33	sing	1.43Å	1.45Å
C25	H25	sing	1.09Å	1.12Å
C26	C27	sing	1.53Å	1.52Å
C26	N31	sing	1.47Å	1.46Å
C26	H26	sing	1.09Å	1.12Å
C27	C28	sing	1.52Å	1.53Å
C27	H271	sing	1.09Å	1.11Å
C27	H272	sing	1.09Å	1.11Å
C28	O29	sing	1.40Å	1.43Å
C28	H28	sing	1.09Å	1.11Å
N31	C32	sing	1.47Å	1.46Å
N31	HN3	sing	1.01Å	1.02Å
C32	H321	sing	1.09Å	1.12Å
C32	H322	sing	1.09Å	1.11Å
C32	H323	sing	1.09Å	1.11Å
O33	C34	sing	1.43Å	1.43Å
C34	H341	sing	1.09Å	1.11Å
C34	H342	sing	1.09Å	1.12Å
C34	H343	sing	1.09Å	1.12Å
C35	H351	sing	1.09Å	1.12Å
C35	H352	sing	1.09Å	1.12Å
C35	H353	sing	1.09Å	1.11Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C23	119.1°	116.8°
C2	C1	H1	119.3°	121.6°
C1	C2	C3	120.9°	121.8°
C1	C2	H2	118.9°	119.1°
C23	C1	H1	121.7°	121.6°
C1	C23	C5	120.6°	121.5°
C1	C23	C22	131.8°	131.8°
C3	C2	H2	120.1°	119.1°
C2	C3	C4	121.2°	122.2°
C2	C3	H3	119.8°	118.9°
C4	C3	H3	119.1°	118.9°
C3	C4	C5	119.2°	117.1°
C3	C4	H4	119.3°	121.4°
C5	C4	H4	121.5°	121.4°
C4	C5	N6	132.4°	130.6°
C4	C5	C23	119.1°	120.6°
N6	C5	C23	108.4°	108.9°
C5	N6	C7	108.0°	109.0°
C5	N6	C24	128.0°	126.8°
C5	C23	C22	107.3°	106.7°
C7	N6	C24	123.5°	124.2°
N6	C7	C8	131.0°	129.9°
N6	C7	C22	109.3°	109.8°
N6	C24	C25	115.9°	112.0°
N6	C24	O29	111.2°	114.2°
N6	C24	C35	112.0°	105.6°
C8	C7	C22	119.5°	120.2°
C7	C8	N9	129.7°	129.6°
C7	C8	C16	120.2°	120.3°
C7	C22	C21	119.9°	119.5°
C7	C22	C23	107.0°	105.6°
N9	C8	C16	110.1°	110.1°
C8	N9	C10	107.7°	109.9°
C8	N9	C28	126.9°	125.7°
C8	C16	C15	106.1°	105.8°
C8	C16	C17	118.9°	119.4°
C10	N9	C28	125.0°	124.3°
N9	C10	C11	129.7°	132.1°
N9	C10	C15	109.0°	107.3°
N9	C28	C27	114.5°	111.3°
N9	C28	O29	111.1°	113.5°
N9	C28	H28	105.7°	105.6°
C11	C10	C15	121.1°	120.6°
C10	C11	C12	118.3°	117.1°
C10	C11	H11	120.6°	121.5°
C10	C15	C14	118.9°	121.4°
C10	C15	C16	107.1°	106.7°
C12	C11	H11	121.0°	121.4°
C11	C12	C13	121.0°	122.2°
C11	C12	H12	120.0°	118.9°
C13	C12	H12	119.0°	118.9°
C12	C13	C14	120.8°	121.9°
C12	C13	H13	120.0°	119.1°
C14	C13	H13	119.2°	119.1°
C13	C14	C15	119.7°	116.8°
C13	C14	H14	118.8°	121.6°
C15	C14	H14	121.4°	121.6°
C14	C15	C16	133.9°	131.8°
C15	C16	C17	134.8°	134.7°
C16	C17	C18	132.0°	131.9°
C16	C17	C21	120.6°	119.7°
C18	C17	C21	106.9°	108.4°
C17	C18	N19	107.2°	110.4°
C17	C18	O30	128.9°	124.8°
C17	C21	C20	110.2°	106.4°
C17	C21	C22	120.8°	120.8°
N19	C18	O30	123.8°	124.8°
C18	N19	C20	114.6°	108.6°
C18	N19	HN9	119.2°	125.7°
C20	N19	HN9	126.2°	125.6°
N19	C20	C21	101.1°	106.1°
N19	C20	H201	115.4°	110.1°
N19	C20	H202	115.4°	110.1°
C21	C20	H201	115.4°	110.1°
C21	C20	H202	115.4°	110.1°
C20	C21	C22	128.6°	132.8°
H201	C20	H202	95.0°	110.1°
C21	C22	C23	132.9°	134.9°
C25	C24	O29	111.2°	113.6°
C25	C24	C35	107.4°	104.7°
C24	C25	C26	113.2°	108.6°
C24	C25	O33	102.3°	109.5°
C24	C25	H25	111.1°	109.6°
O29	C24	C35	97.6°	105.7°
C24	O29	C28	120.1°	116.7°
C24	C35	H351	112.0°	109.5°
C24	C35	H352	111.3°	109.5°
C24	C35	H353	111.3°	109.5°
C26	C25	O33	107.2°	108.4°
C26	C25	H25	106.5°	111.3°
C25	C26	C27	112.0°	107.7°
C25	C26	N31	111.4°	109.9°
C25	C26	H26	109.5°	109.8°
O33	C25	H25	116.7°	109.5°
C25	O33	C34	120.2°	106.8°
C27	C26	N31	117.2°	109.8°
C27	C26	H26	102.5°	109.8°
C26	C27	C28	113.6°	109.4°
C26	C27	H271	110.7°	109.5°
C26	C27	H272	110.7°	109.5°
N31	C26	H26	103.2°	109.8°
C26	N31	C32	113.1°	106.7°
C26	N31	HN3	110.9°	106.7°
C28	C27	H271	110.7°	109.5°
C28	C27	H272	110.7°	109.4°
C27	C28	O29	112.1°	114.1°
C27	C28	H28	104.5°	105.6°
H271	C27	H272	99.6°	109.5°
O29	C28	H28	108.3°	105.8°
C32	N31	HN3	110.9°	106.7°
N31	C32	H321	113.1°	109.5°
N31	C32	H322	110.9°	109.5°
N31	C32	H323	110.9°	109.4°
H321	C32	H322	110.8°	109.5°
H321	C32	H323	110.9°	109.5°
H322	C32	H323	99.4°	109.4°
O33	C34	H341	120.2°	109.5°
O33	C34	H342	108.4°	109.5°
O33	C34	H343	108.4°	109.5°
H341	C34	H342	108.3°	109.4°
H341	C34	H343	108.4°	109.4°
H342	C34	H343	101.6°	109.5°
H351	C35	H352	111.2°	109.5°
H351	C35	H353	111.3°	109.4°
H352	C35	H353	99.1°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C23	H1	180.0°	180.0°
C1	C2	C3	H2	180.0°	179.9°
C1	C2	C3	C4	0.4°	0.0°
C1	C2	C3	H3	179.6°	179.9°
C2	C1	C23	C5	0.3°	0.1°
C2	C1	C23	C22	172.3°	179.6°
C23	C1	C2	C3	0.2°	0.0°
C23	C1	C2	H2	179.8°	179.9°
C1	C23	C5	C4	1.2°	0.1°
C1	C23	C5	N6	175.2°	179.7°
C1	C23	C5	C22	173.8°	179.7°
C1	C23	C22	C7	174.8°	180.0°
C1	C23	C22	C21	0.2°	0.1°
H1	C1	C2	C3	179.8°	180.0°
H1	C1	C2	H2	0.2°	0.1°
H1	C1	C23	C5	179.7°	179.9°
H1	C1	C23	C22	7.6°	0.4°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	C5	1.3°	0.0°
C2	C3	C4	H4	178.7°	180.0°
H2	C2	C3	C4	179.7°	179.9°
H2	C2	C3	H3	0.4°	0.2°
C3	C4	C5	H4	180.0°	179.9°
C3	C4	C5	N6	173.7°	179.7°
C3	C4	C5	C23	1.7°	0.0°
H3	C3	C4	C5	178.7°	179.9°
H3	C3	C4	H4	1.3°	0.0°
C4	C5	N6	C23	175.7°	179.7°
C4	C5	N6	C7	175.5°	179.6°
C4	C5	N6	C24	3.3°	1.1°
C4	C5	C23	C22	175.0°	179.7°
H4	C4	C5	N6	6.3°	0.3°
H4	C4	C5	C23	178.3°	179.9°
C5	N6	C7	C24	172.6°	179.3°
C5	N6	C7	C8	175.2°	179.2°
C5	N6	C7	C22	1.0°	0.5°
N6	C5	C23	C22	1.4°	0.6°
C5	N6	C24	C25	79.1°	81.2°
C5	N6	C24	O29	152.6°	147.9°
C5	N6	C24	C35	44.5°	32.1°
C23	C5	N6	C7	0.3°	0.6°
C23	C5	N6	C24	172.4°	178.7°
C5	C23	C22	C7	2.0°	0.3°
C5	C23	C22	C21	173.1°	179.8°
N6	C7	C8	C22	173.7°	179.6°
N6	C7	C8	N9	4.1°	1.1°
N6	C7	C8	C16	173.1°	179.6°
N6	C7	C22	C21	174.0°	179.9°
N6	C7	C22	C23	1.8°	0.1°
C7	N6	C24	C25	91.9°	99.6°
C7	N6	C24	O29	36.4°	31.3°
C7	N6	C24	C35	144.4°	147.1°
C24	N6	C7	C8	2.6°	1.5°
C24	N6	C7	C22	171.6°	178.9°
N6	C24	C25	O29	128.3°	131.2°
N6	C24	C25	C35	126.0°	113.9°
N6	C24	O29	C35	117.2°	115.7°
N6	C24	C25	C26	134.5°	76.3°
N6	C24	C25	O33	19.5°	41.8°
N6	C24	C25	H25	105.8°	161.9°
N6	C24	O29	C28	84.5°	80.1°
N6	C24	C35	H351	180.0°	37.6°
N6	C24	C35	H352	54.8°	157.6°
N6	C24	C35	H353	54.7°	82.3°
C7	C8	N9	C16	177.4°	179.4°
C7	C8	N9	C10	177.1°	178.4°
C7	C8	N9	C28	4.5°	0.6°
C7	C8	C16	C15	177.0°	179.3°
C7	C8	C16	C17	1.2°	0.6°
C8	C7	C22	C21	1.0°	0.4°
C8	C7	C22	C23	176.8°	179.6°
C22	C7	C8	N9	177.8°	179.3°
C22	C7	C8	C16	0.6°	0.1°
C7	C22	C21	C17	0.5°	0.4°
C7	C22	C21	C20	171.4°	179.8°
C7	C22	C21	C23	174.5°	180.0°
C8	N9	C10	C28	172.8°	177.8°
C8	N9	C10	C11	174.5°	179.4°
C8	N9	C10	C15	0.1°	2.3°
N9	C8	C16	C15	0.7°	1.2°
N9	C8	C16	C17	176.5°	178.9°
C8	N9	C28	C27	97.8°	97.6°
C8	N9	C28	O29	30.4°	32.8°
C8	N9	C28	H28	147.7°	148.3°
C16	C8	N9	C10	0.4°	2.2°
C16	C8	N9	C28	173.0°	180.0°
C8	C16	C15	C10	0.7°	0.2°
C8	C16	C15	C14	175.1°	179.8°
C8	C16	C15	C17	174.8°	179.9°
C8	C16	C17	C18	173.3°	179.6°
C8	C16	C17	C21	2.7°	0.6°
N9	C10	C11	C15	173.8°	178.2°
N9	C10	C11	C12	174.3°	178.2°
N9	C10	C11	H11	5.7°	1.9°
N9	C10	C15	C14	176.0°	178.5°
N9	C10	C15	C16	0.5°	1.4°
C10	N9	C28	C27	73.6°	79.9°
C10	N9	C28	O29	158.1°	149.7°
C10	N9	C28	H28	40.8°	34.2°
C28	N9	C10	C11	1.7°	1.5°
C28	N9	C10	C15	172.7°	179.9°
N9	C28	O29	C24	79.2°	80.4°
N9	C28	C27	C26	127.2°	77.9°
N9	C28	C27	O29	127.8°	130.0°
N9	C28	C27	H28	115.1°	114.1°
N9	C28	C27	H271	1.9°	42.0°
N9	C28	C27	H272	107.6°	162.1°
N9	C28	O29	H28	115.7°	115.4°
C10	C11	C12	H11	180.0°	179.9°
C10	C11	C12	C13	0.3°	0.0°
C10	C11	C12	H12	179.7°	180.0°
C11	C10	C15	C14	1.0°	0.1°
C11	C10	C15	C16	175.5°	180.0°
C15	C10	C11	C12	0.5°	0.1°
C15	C10	C11	H11	179.5°	179.9°
C10	C15	C14	C13	0.8°	0.1°
C10	C15	C14	C16	175.4°	179.9°
C10	C15	C14	H14	179.2°	179.9°
C10	C15	C16	C17	175.6°	179.7°
C11	C12	C13	H12	180.0°	179.9°
C11	C12	C13	C14	0.5°	0.1°
C11	C12	C13	H13	179.5°	179.9°
H11	C11	C12	C13	179.7°	180.0°
H11	C11	C12	H12	0.3°	0.1°
C12	C13	C14	H13	180.0°	180.0°
C12	C13	C14	C15	0.1°	0.0°
C12	C13	C14	H14	179.9°	180.0°
H12	C12	C13	C14	179.5°	180.0°
H12	C12	C13	H13	0.5°	0.0°
C13	C14	C15	H14	179.9°	180.0°
C13	C14	C15	C16	174.6°	180.0°
H13	C13	C14	C15	179.9°	180.0°
H13	C13	C14	H14	0.1°	0.0°
C14	C15	C16	C17	0.3°	0.4°
H14	C14	C15	C16	5.4°	0.0°
C15	C16	C17	C18	12.4°	0.6°
C15	C16	C17	C21	177.0°	179.2°
C16	C17	C18	C21	171.5°	179.8°
C16	C17	C18	N19	169.7°	179.7°
C16	C17	C18	O30	6.2°	0.3°
C16	C17	C21	C20	170.9°	179.7°
C16	C17	C21	C22	2.3°	0.1°
C17	C18	N19	O30	176.1°	180.0°
C17	C18	N19	C20	1.3°	0.1°
C17	C18	N19	HN9	178.8°	179.9°
C18	C17	C21	C20	1.8°	0.2°
C18	C17	C21	C22	175.0°	180.0°
C21	C17	C18	N19	1.9°	0.2°
C21	C17	C18	O30	177.7°	179.9°
C17	C21	C20	N19	1.1°	0.1°
C17	C21	C20	C22	172.6°	179.8°
C17	C21	C20	H201	126.3°	119.3°
C17	C21	C20	H202	124.3°	119.1°
C17	C21	C22	C23	174.0°	179.6°
C18	N19	C20	HN9	180.0°	180.0°
C18	N19	C20	C21	0.2°	0.0°
C18	N19	C20	H201	125.1°	119.2°
C18	N19	C20	H202	125.5°	119.1°
O30	C18	N19	C20	177.4°	179.9°
O30	C18	N19	HN9	2.6°	0.0°
N19	C20	C21	H201	125.3°	119.2°
N19	C20	C21	H202	125.3°	119.2°
N19	C20	H201	H202	121.3°	121.7°
N19	C20	C21	C22	173.6°	179.9°
HN9	N19	C20	C21	179.8°	180.0°
HN9	N19	C20	H201	54.9°	60.8°
HN9	N19	C20	H202	54.5°	60.9°
C21	C20	H201	H202	121.2°	121.6°
C20	C21	C22	C23	14.1°	0.1°
H201	C20	C21	C22	61.1°	60.9°
H202	C20	C21	C22	48.3°	60.7°
C25	C24	O29	C35	112.0°	114.2°
C24	C25	C26	O33	112.0°	118.8°
C24	C25	C26	H25	122.3°	120.7°
C24	C25	O33	H25	121.5°	120.2°
C24	C25	C26	C27	50.0°	58.7°
C24	C25	C26	N31	176.5°	60.9°
C24	C25	C26	H26	63.0°	178.3°
C25	C24	O29	C28	46.3°	50.1°
C24	C25	O33	C34	147.2°	150.1°
C25	C24	C35	H351	51.7°	156.0°
C25	C24	C35	H352	73.5°	84.0°
C25	C24	C35	H353	177.0°	36.0°
O29	C24	C25	C26	6.1°	54.9°
O29	C24	C25	O33	108.8°	173.1°
O29	C24	C25	H25	125.9°	66.9°
C24	O29	C28	C27	50.3°	48.6°
C24	O29	C28	H28	165.1°	164.3°
O29	C24	C35	H351	63.4°	83.8°
O29	C24	C35	H352	171.4°	36.2°
O29	C24	C35	H353	61.9°	156.2°
C35	C24	C25	C26	99.5°	169.8°
C35	C24	C25	O33	145.5°	72.1°
C35	C24	C25	H25	20.3°	48.0°
C35	C24	O29	C28	158.3°	164.3°
C24	C35	H351	H352	125.2°	120.0°
C24	C35	H351	H353	125.3°	120.0°
C24	C35	H352	H353	117.2°	120.0°
C26	C25	O33	H25	119.3°	121.6°
C25	C26	C27	N31	130.5°	119.6°
C25	C26	C27	H26	117.3°	119.5°
C25	C26	N31	H26	117.4°	120.9°
C25	C26	C27	C28	46.5°	57.5°
C25	C26	C27	H271	78.7°	177.5°
C25	C26	C27	H272	171.8°	62.5°
C25	C26	N31	C32	97.2°	150.8°
C25	C26	N31	HN3	28.0°	37.1°
C26	C25	O33	C34	93.5°	91.7°
O33	C25	C26	C27	62.0°	177.6°
O33	C25	C26	N31	71.4°	58.0°
O33	C25	C26	H26	175.0°	62.9°
C25	O33	C34	H341	180.0°	180.0°
C25	O33	C34	H342	54.7°	60.0°
C25	O33	C34	H343	54.7°	60.0°
H25	C25	C26	C27	172.4°	62.0°
H25	C25	C26	N31	54.2°	178.4°
H25	C25	C26	H26	59.3°	57.5°
H25	C25	O33	C34	25.7°	29.9°
C27	C26	N31	H26	111.7°	120.9°
C26	C27	C28	H271	125.3°	120.0°
C26	C27	C28	H272	125.2°	120.0°
C26	C27	H271	H272	116.5°	120.1°
C26	C27	C28	O29	0.6°	52.1°
C26	C27	C28	H28	117.7°	167.9°
C27	C26	N31	C32	131.9°	90.9°
C27	C26	N31	HN3	102.8°	155.4°
N31	C26	C27	C28	177.1°	62.2°
N31	C26	C27	H271	51.8°	57.9°
N31	C26	C27	H272	57.7°	177.9°
C26	N31	C32	HN3	125.2°	113.8°
C26	N31	C32	H321	180.0°	180.0°
C26	N31	C32	H322	54.8°	60.0°
C26	N31	C32	H323	54.7°	60.0°
H26	C26	C27	C28	70.8°	177.0°
H26	C26	C27	H271	163.9°	63.0°
H26	C26	C27	H272	54.5°	57.1°
H26	C26	N31	C32	20.2°	30.0°
H26	C26	N31	HN3	145.4°	83.8°
C28	C27	H271	H272	116.6°	120.0°
C27	C28	O29	H28	114.8°	115.7°
H271	C27	C28	O29	125.9°	172.1°
H271	C27	C28	H28	117.0°	72.1°
H272	C27	C28	O29	124.6°	67.9°
H272	C27	C28	H28	7.5°	48.0°
N31	C32	H321	H322	125.3°	120.0°
N31	C32	H321	H323	125.3°	120.0°
N31	C32	H322	H323	116.8°	119.9°
HN3	N31	C32	H321	54.7°	66.2°
HN3	N31	C32	H322	70.5°	53.8°
HN3	N31	C32	H323	180.0°	173.7°
H321	C32	H322	H323	116.7°	120.0°
O33	C34	H341	H342	125.3°	120.0°
O33	C34	H341	H343	125.3°	120.0°
O33	C34	H342	H343	114.0°	120.0°
H341	C34	H342	H343	114.0°	119.9°
H351	C35	H352	H353	117.2°	120.0°

Definition date:	1999-07-08
Last modified:	2008-10-14
Release status:	OBS
Processing site:	EBI
Replaced by:	STU
Derived from:	1STC