PTY

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	O4	sing	1.45Å	1.46Å
C1	C6	sing	1.53Å	1.54Å
C1	HC11	sing	1.09Å	1.11Å
C1	HC12	sing	1.09Å	1.12Å
C2	C3	sing	1.53Å	1.53Å
C2	N1	sing	1.47Å	1.34Å
C2	HC21	sing	1.09Å	1.11Å
C2	HC22	sing	1.09Å	1.11Å
C3	O11	sing	1.43Å	1.45Å
C3	HC31	sing	1.09Å	1.12Å
C3	HC32	sing	1.09Å	1.11Å
O4	C30	sing	1.34Å	1.39Å
C5	C6	sing	1.53Å	1.54Å
C5	O14	sing	1.43Å	1.44Å
C5	HC51	sing	1.09Å	1.12Å
C5	HC52	sing	1.09Å	1.11Å
C6	O7	sing	1.45Å	1.46Å
C6	HC6	sing	1.09Å	1.11Å
O7	C8	sing	1.34Å	1.38Å
C8	O10	doub	1.21Å	1.22Å
C8	C11	sing	1.51Å	1.51Å
C11	C12	sing	1.53Å	1.53Å
C11	H111	sing	1.09Å	1.11Å
C11	H112	sing	1.09Å	1.11Å
C12	C13	sing	1.53Å	1.52Å
C12	H121	sing	1.09Å	1.12Å
C12	H122	sing	1.09Å	1.12Å
C13	C14	sing	1.53Å	1.52Å
C13	H131	sing	1.09Å	1.12Å
C13	H132	sing	1.09Å	1.11Å
C14	C15	sing	1.53Å	1.52Å
C14	H141	sing	1.09Å	1.11Å
C14	H142	sing	1.09Å	1.12Å
C15	C16	sing	1.53Å	1.53Å
C15	H151	sing	1.09Å	1.12Å
C15	H152	sing	1.09Å	1.11Å
C16	C17	sing	1.53Å	1.53Å
C16	H161	sing	1.09Å	1.12Å
C16	H162	sing	1.09Å	1.12Å
C17	C18	sing	1.53Å	1.53Å
C17	H171	sing	1.09Å	1.11Å
C17	H172	sing	1.09Å	1.12Å
C18	C19	sing	1.53Å	1.52Å
C18	H181	sing	1.09Å	1.11Å
C18	H182	sing	1.09Å	1.12Å
C19	C20	sing	1.53Å	1.52Å
C19	H191	sing	1.09Å	1.11Å
C19	H192	sing	1.09Å	1.12Å
C20	C21	sing	1.53Å	1.53Å
C20	H201	sing	1.09Å	1.12Å
C20	H202	sing	1.09Å	1.12Å
C21	C22	sing	1.53Å	1.54Å
C21	H211	sing	1.09Å	1.11Å
C21	H212	sing	1.09Å	1.11Å
C22	C23	sing	1.53Å	1.53Å
C22	H221	sing	1.09Å	1.12Å
C22	H222	sing	1.09Å	1.11Å
C23	C24	sing	1.53Å	1.52Å
C23	H231	sing	1.09Å	1.11Å
C23	H232	sing	1.09Å	1.11Å
C24	C25	sing	1.53Å	1.52Å
C24	H241	sing	1.09Å	1.11Å
C24	H242	sing	1.09Å	1.11Å
C25	C26	sing	1.53Å	1.53Å
C25	H251	sing	1.09Å	1.11Å
C25	H252	sing	1.09Å	1.12Å
C26	C27	sing	1.53Å	1.53Å
C26	H261	sing	1.09Å	1.12Å
C26	H262	sing	1.09Å	1.11Å
C27	C28	sing	1.53Å	1.52Å
C27	H271	sing	1.09Å	1.11Å
C27	H272	sing	1.09Å	1.11Å
C28	C29	sing	1.53Å	1.51Å
C28	H281	sing	1.09Å	1.11Å
C28	H282	sing	1.09Å	1.12Å
C29	H291	sing	1.09Å	1.12Å
C29	H292	sing	1.09Å	1.12Å
C29	H293	sing	1.09Å	1.11Å
C30	C31	sing	1.51Å	1.53Å
C30	O30	doub	1.21Å	1.23Å
C31	C32	sing	1.53Å	1.56Å
C31	H311	sing	1.09Å	1.12Å
C31	H312	sing	1.09Å	1.12Å
C32	C33	sing	1.53Å	1.55Å
C32	H321	sing	1.09Å	1.12Å
C32	H322	sing	1.09Å	1.12Å
C33	C34	sing	1.53Å	1.55Å
C33	H331	sing	1.09Å	1.11Å
C33	H332	sing	1.09Å	1.12Å
C34	C35	sing	1.53Å	1.54Å
C34	H341	sing	1.09Å	1.12Å
C34	H342	sing	1.09Å	1.12Å
C35	C36	sing	1.53Å	1.55Å
C35	H351	sing	1.09Å	1.11Å
C35	H352	sing	1.09Å	1.12Å
C36	C37	sing	1.53Å	1.54Å
C36	H361	sing	1.09Å	1.12Å
C36	H362	sing	1.09Å	1.12Å
C37	C38	sing	1.53Å	1.55Å
C37	H371	sing	1.09Å	1.11Å
C37	H372	sing	1.09Å	1.11Å
C38	C39	sing	1.53Å	1.55Å
C38	H381	sing	1.09Å	1.12Å
C38	H382	sing	1.09Å	1.11Å
C39	C40	sing	1.53Å	1.56Å
C39	H391	sing	1.09Å	1.11Å
C39	H392	sing	1.09Å	1.11Å
C40	C41	sing	1.53Å	1.54Å
C40	H401	sing	1.09Å	1.12Å
C40	H402	sing	1.09Å	1.11Å
C41	C42	sing	1.53Å	1.55Å
C41	H411	sing	1.09Å	1.12Å
C41	H412	sing	1.09Å	1.11Å
C42	C43	sing	1.53Å	1.53Å
C42	H421	sing	1.09Å	1.12Å
C42	H422	sing	1.09Å	1.11Å
C43	C44	sing	1.53Å	1.54Å
C43	H431	sing	1.09Å	1.11Å
C43	H432	sing	1.09Å	1.11Å
C44	H441	sing	1.09Å	1.11Å
C44	H442	sing	1.09Å	1.12Å
C44	H443	sing	1.09Å	1.12Å
P1	O11	sing	1.61Å	1.62Å
P1	O12	sing	1.61Å	1.55Å
P1	O13	doub	1.48Å	1.62Å
P1	O14	sing	1.61Å	1.60Å
O12	H12O	sing	0.97Å	0.95Å
N1	HN11	sing	1.01Å	1.02Å
N1	HN12	sing	1.01Å	1.02Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O4	C1	C6	111.2°	109.5°
O4	C1	HC11	111.6°	109.5°
O4	C1	HC12	111.6°	109.5°
C1	O4	C30	118.3°	120.0°
C6	C1	HC11	111.6°	109.5°
C6	C1	HC12	111.6°	109.4°
C1	C6	C5	111.9°	109.5°
C1	C6	O7	107.4°	109.5°
C1	C6	HC6	109.1°	109.4°
HC11	C1	HC12	98.8°	109.5°
C3	C2	N1	106.7°	109.5°
C3	C2	HC21	113.2°	109.5°
C3	C2	HC22	113.2°	109.5°
C2	C3	O11	109.0°	109.5°
C2	C3	HC31	112.4°	109.4°
C2	C3	HC32	112.4°	109.4°
N1	C2	HC21	113.2°	109.5°
N1	C2	HC22	113.3°	109.4°
C2	N1	HN11	113.3°	106.7°
C2	N1	HN12	106.7°	106.7°
HC21	C2	HC22	97.2°	109.4°
O11	C3	HC31	112.4°	109.5°
O11	C3	HC32	112.3°	109.5°
C3	O11	P1	123.7°	106.8°
HC31	C3	HC32	98.1°	109.5°
O4	C30	C31	112.5°	120.0°
O4	C30	O30	125.3°	120.0°
C6	C5	O14	109.1°	109.5°
C6	C5	HC51	112.3°	109.4°
C6	C5	HC52	112.3°	109.5°
C5	C6	O7	109.0°	109.5°
C5	C6	HC6	107.5°	109.5°
O14	C5	HC51	112.3°	109.5°
O14	C5	HC52	112.3°	109.5°
C5	O14	P1	123.3°	106.8°
HC51	C5	HC52	98.1°	109.4°
O7	C6	HC6	112.0°	109.5°
C6	O7	C8	121.5°	120.0°
O7	C8	O10	126.1°	120.0°
O7	C8	C11	110.7°	120.0°
O10	C8	C11	123.2°	120.0°
C8	C11	C12	114.2°	109.5°
C8	C11	H111	110.5°	109.4°
C8	C11	H112	110.5°	109.5°
C12	C11	H111	110.5°	109.4°
C12	C11	H112	110.5°	109.5°
C11	C12	C13	112.2°	109.4°
C11	C12	H121	111.2°	109.4°
C11	C12	H122	111.2°	109.5°
H111	C11	H112	99.8°	109.5°
C13	C12	H121	111.2°	109.5°
C13	C12	H122	111.2°	109.5°
C12	C13	C14	112.3°	109.4°
C12	C13	H131	111.2°	109.4°
C12	C13	H132	111.2°	109.5°
H121	C12	H122	99.2°	109.5°
C14	C13	H131	111.2°	109.4°
C14	C13	H132	111.2°	109.4°
C13	C14	C15	113.4°	109.5°
C13	C14	H141	110.8°	109.5°
C13	C14	H142	110.8°	109.5°
H131	C13	H132	99.2°	109.6°
C15	C14	H141	110.8°	109.4°
C15	C14	H142	110.8°	109.5°
C14	C15	C16	111.5°	109.5°
C14	C15	H151	111.4°	109.4°
C14	C15	H152	111.4°	109.5°
H141	C14	H142	99.5°	109.5°
C16	C15	H151	111.5°	109.4°
C16	C15	H152	111.5°	109.5°
C15	C16	C17	112.1°	109.5°
C15	C16	H161	111.2°	109.4°
C15	C16	H162	111.2°	109.5°
H151	C15	H152	99.0°	109.5°
C17	C16	H161	111.2°	109.5°
C17	C16	H162	111.2°	109.5°
C16	C17	C18	111.7°	109.5°
C16	C17	H171	111.4°	109.5°
C16	C17	H172	111.4°	109.5°
H161	C16	H162	99.1°	109.4°
C18	C17	H171	111.4°	109.4°
C18	C17	H172	111.4°	109.5°
C17	C18	C19	111.6°	109.5°
C17	C18	H181	111.4°	109.4°
C17	C18	H182	111.4°	109.5°
H171	C17	H172	99.0°	109.4°
C19	C18	H181	111.4°	109.4°
C19	C18	H182	111.4°	109.5°
C18	C19	C20	113.0°	109.6°
C18	C19	H191	110.9°	109.5°
C18	C19	H192	110.9°	109.5°
H181	C18	H182	99.0°	109.5°
C20	C19	H191	110.9°	109.4°
C20	C19	H192	110.9°	109.4°
C19	C20	C21	111.6°	109.5°
C19	C20	H201	111.4°	109.4°
C19	C20	H202	111.4°	109.4°
H191	C19	H192	99.4°	109.4°
C21	C20	H201	111.4°	109.5°
C21	C20	H202	111.4°	109.5°
C20	C21	C22	113.8°	109.5°
C20	C21	H211	110.6°	109.5°
C20	C21	H212	110.6°	109.5°
H201	C20	H202	98.9°	109.5°
C22	C21	H211	110.6°	109.5°
C22	C21	H212	110.7°	109.4°
C21	C22	C23	114.1°	109.5°
C21	C22	H221	110.5°	109.5°
C21	C22	H222	110.5°	109.4°
H211	C21	H212	99.7°	109.5°
C23	C22	H221	110.5°	109.5°
C23	C22	H222	110.5°	109.5°
C22	C23	C24	111.8°	109.5°
C22	C23	H231	111.4°	109.5°
C22	C23	H232	111.3°	109.5°
H221	C22	H222	99.8°	109.5°
C24	C23	H231	111.3°	109.4°
C24	C23	H232	111.3°	109.4°
C23	C24	C25	111.7°	109.5°
C23	C24	H241	111.4°	109.4°
C23	C24	H242	111.4°	109.4°
H231	C23	H232	99.0°	109.5°
C25	C24	H241	111.4°	109.5°
C25	C24	H242	111.4°	109.5°
C24	C25	C26	112.9°	109.5°
C24	C25	H251	110.9°	109.5°
C24	C25	H252	111.0°	109.5°
H241	C24	H242	99.0°	109.4°
C26	C25	H251	111.0°	109.4°
C26	C25	H252	111.0°	109.4°
C25	C26	C27	113.3°	109.6°
C25	C26	H261	110.8°	109.4°
C25	C26	H262	110.8°	109.4°
H251	C25	H252	99.4°	109.5°
C27	C26	H261	110.8°	109.5°
C27	C26	H262	110.8°	109.5°
C26	C27	C28	110.8°	109.5°
C26	C27	H271	111.7°	109.5°
C26	C27	H272	111.7°	109.5°
H261	C26	H262	99.5°	109.5°
C28	C27	H271	111.7°	109.5°
C28	C27	H272	111.7°	109.5°
C27	C28	C29	110.9°	109.5°
C27	C28	H281	111.7°	109.4°
C27	C28	H282	111.7°	109.4°
H271	C27	H272	98.7°	109.5°
C29	C28	H281	111.7°	109.5°
C29	C28	H282	111.7°	109.5°
C28	C29	H291	111.7°	109.5°
C28	C29	H292	110.9°	109.5°
C28	C29	H293	111.7°	109.5°
H281	C28	H282	98.7°	109.5°
H291	C29	H292	111.7°	109.4°
H291	C29	H293	98.7°	109.5°
H292	C29	H293	111.7°	109.4°
C31	C30	O30	122.2°	120.0°
C30	C31	C32	115.0°	109.5°
C30	C31	H311	110.2°	109.4°
C30	C31	H312	110.2°	109.4°
C32	C31	H311	110.2°	109.5°
C32	C31	H312	110.2°	109.5°
C31	C32	C33	113.9°	109.5°
C31	C32	H321	110.6°	109.5°
C31	C32	H322	110.6°	109.5°
H311	C31	H312	100.0°	109.5°
C33	C32	H321	110.6°	109.5°
C33	C32	H322	110.6°	109.5°
C32	C33	C34	114.3°	109.5°
C32	C33	H331	110.4°	109.4°
C32	C33	H332	110.4°	109.5°
H321	C32	H322	99.7°	109.5°
C34	C33	H331	110.4°	109.4°
C34	C33	H332	110.4°	109.5°
C33	C34	C35	115.6°	109.4°
C33	C34	H341	110.0°	109.5°
C33	C34	H342	110.0°	109.5°
H331	C33	H332	99.9°	109.5°
C35	C34	H341	110.0°	109.4°
C35	C34	H342	110.0°	109.5°
C34	C35	C36	111.5°	109.4°
C34	C35	H351	111.4°	109.5°
C34	C35	H352	111.4°	109.5°
H341	C34	H342	100.2°	109.4°
C36	C35	H351	111.4°	109.5°
C36	C35	H352	111.5°	109.5°
C35	C36	C37	115.2°	109.4°
C35	C36	H361	110.1°	109.5°
C35	C36	H362	110.1°	109.5°
H351	C35	H352	98.9°	109.4°
C37	C36	H361	110.1°	109.5°
C37	C36	H362	110.1°	109.5°
C36	C37	C38	115.2°	109.5°
C36	C37	H371	110.1°	109.5°
C36	C37	H372	110.1°	109.5°
H361	C36	H362	100.1°	109.5°
C38	C37	H371	110.1°	109.5°
C38	C37	H372	110.1°	109.4°
C37	C38	C39	116.9°	109.5°
C37	C38	H381	109.5°	109.5°
C37	C38	H382	109.5°	109.4°
H371	C37	H372	100.1°	109.4°
C39	C38	H381	109.5°	109.5°
C39	C38	H382	109.5°	109.5°
C38	C39	C40	109.5°	109.5°
C38	C39	H391	112.2°	109.5°
C38	C39	H392	112.2°	109.5°
H381	C38	H382	100.6°	109.4°
C40	C39	H391	112.2°	109.4°
C40	C39	H392	112.2°	109.5°
C39	C40	C41	116.0°	109.5°
C39	C40	H401	109.8°	109.5°
C39	C40	H402	109.8°	109.5°
H391	C39	H392	98.2°	109.4°
C41	C40	H401	109.8°	109.5°
C41	C40	H402	109.8°	109.5°
C40	C41	C42	111.8°	109.5°
C40	C41	H411	111.3°	109.5°
C40	C41	H412	111.4°	109.5°
H401	C40	H402	100.4°	109.4°
C42	C41	H411	111.4°	109.5°
C42	C41	H412	111.3°	109.5°
C41	C42	C43	114.0°	109.5°
C41	C42	H421	110.5°	109.4°
C41	C42	H422	110.5°	109.5°
H411	C41	H412	99.0°	109.5°
C43	C42	H421	110.5°	109.5°
C43	C42	H422	110.6°	109.5°
C42	C43	C44	112.8°	109.5°
C42	C43	H431	111.0°	109.5°
C42	C43	H432	111.0°	109.5°
H421	C42	H422	99.7°	109.5°
C44	C43	H431	111.0°	109.5°
C44	C43	H432	111.0°	109.4°
C43	C44	H441	111.0°	109.5°
C43	C44	H442	112.7°	109.5°
C43	C44	H443	111.0°	109.4°
H431	C43	H432	99.3°	109.5°
H441	C44	H442	111.0°	109.5°
H441	C44	H443	99.3°	109.5°
H442	C44	H443	111.0°	109.4°
O11	P1	O12	107.6°	109.5°
O11	P1	O13	111.3°	109.4°
O11	P1	O14	107.7°	109.5°
O12	P1	O13	110.4°	109.5°
O12	P1	O14	110.1°	109.5°
P1	O12	H12O	107.6°	106.9°
O13	P1	O14	109.7°	109.5°
HN11	N1	HN12	113.2°	106.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O4	C1	C6	HC11	125.3°	120.0°
O4	C1	C6	HC12	125.2°	120.0°
O4	C1	HC11	HC12	117.5°	120.0°
O4	C1	C6	C5	139.6°	180.0°
O4	C1	C6	O7	100.8°	60.0°
O4	C1	C6	HC6	20.8°	60.0°
C1	O4	C30	C31	169.0°	180.0°
C1	O4	C30	O30	11.0°	0.0°
C6	C1	HC11	HC12	117.5°	120.0°
C6	C1	O4	C30	139.8°	180.0°
C1	C6	C5	O7	118.6°	120.0°
C1	C6	C5	HC6	119.7°	120.0°
C1	C6	C5	O14	116.9°	60.0°
C1	C6	C5	HC51	117.8°	60.0°
C1	C6	C5	HC52	8.3°	179.9°
C1	C6	O7	HC6	119.7°	120.0°
C1	C6	O7	C8	141.9°	150.0°
HC11	C1	O4	C30	94.9°	60.0°
HC11	C1	C6	C5	14.4°	60.0°
HC11	C1	C6	O7	133.9°	180.0°
HC11	C1	C6	HC6	104.5°	60.0°
HC12	C1	O4	C30	14.6°	60.0°
HC12	C1	C6	C5	95.1°	60.0°
HC12	C1	C6	O7	24.4°	60.0°
HC12	C1	C6	HC6	146.0°	180.0°
C3	C2	N1	HC21	125.2°	120.0°
C3	C2	N1	HC22	125.3°	120.0°
C3	C2	HC21	HC22	119.1°	120.0°
C2	C3	O11	HC31	125.3°	119.9°
C2	C3	O11	HC32	125.3°	120.0°
C2	C3	HC31	HC32	118.3°	119.9°
C2	C3	O11	P1	169.8°	180.0°
C3	C2	N1	HN11	54.7°	180.0°
C3	C2	N1	HN12	180.0°	66.2°
N1	C2	HC21	HC22	119.2°	119.9°
N1	C2	C3	O11	55.4°	60.0°
N1	C2	C3	HC31	69.9°	60.0°
N1	C2	C3	HC32	179.4°	180.0°
C2	N1	HN11	HN12	121.7°	113.8°
HC21	C2	C3	O11	69.9°	180.0°
HC21	C2	C3	HC31	164.9°	60.0°
HC21	C2	C3	HC32	55.3°	60.0°
HC21	C2	N1	HN11	180.0°	60.0°
HC21	C2	N1	HN12	54.8°	173.8°
HC22	C2	C3	O11	179.4°	60.0°
HC22	C2	C3	HC31	55.4°	180.0°
HC22	C2	C3	HC32	54.1°	60.0°
HC22	C2	N1	HN11	70.5°	60.0°
HC22	C2	N1	HN12	54.7°	53.8°
O11	C3	HC31	HC32	118.3°	120.1°
C3	O11	P1	O12	46.3°	60.0°
C3	O11	P1	O13	167.4°	60.0°
C3	O11	P1	O14	72.4°	180.0°
HC31	C3	O11	P1	65.0°	60.1°
HC32	C3	O11	P1	44.5°	60.0°
O4	C30	C31	O30	179.9°	179.9°
O4	C30	C31	C32	165.6°	180.0°
O4	C30	C31	H311	69.1°	60.0°
O4	C30	C31	H312	40.4°	60.0°
C6	C5	O14	HC51	125.3°	120.0°
C6	C5	O14	HC52	125.3°	120.0°
C6	C5	HC51	HC52	118.3°	119.9°
C5	C6	O7	HC6	118.8°	120.0°
C5	C6	O7	C8	96.7°	89.9°
C6	C5	O14	P1	175.0°	180.0°
O14	C5	HC51	HC52	118.3°	120.1°
O14	C5	C6	O7	1.7°	60.0°
O14	C5	C6	HC6	123.3°	180.0°
C5	O14	P1	O11	62.9°	180.0°
C5	O14	P1	O12	180.0°	60.0°
C5	O14	P1	O13	58.3°	60.1°
HC51	C5	C6	O7	123.6°	180.0°
HC51	C5	C6	HC6	1.9°	60.0°
HC51	C5	O14	P1	59.7°	60.0°
HC52	C5	C6	O7	126.9°	60.0°
HC52	C5	C6	HC6	111.4°	60.0°
HC52	C5	O14	P1	49.7°	60.0°
C6	O7	C8	O10	57.4°	0.1°
C6	O7	C8	C11	123.2°	180.0°
HC6	C6	O7	C8	22.1°	30.1°
O7	C8	O10	C11	179.4°	179.9°
O7	C8	C11	C12	166.9°	180.0°
O7	C8	C11	H111	41.6°	60.1°
O7	C8	C11	H112	67.8°	60.0°
O10	C8	C11	C12	12.5°	0.1°
O10	C8	C11	H111	137.8°	120.0°
O10	C8	C11	H112	112.8°	119.9°
C8	C11	C12	H111	125.3°	119.9°
C8	C11	C12	H112	125.3°	120.0°
C8	C11	H111	H112	116.3°	120.0°
C8	C11	C12	C13	164.6°	180.0°
C8	C11	C12	H121	70.1°	60.1°
C8	C11	C12	H122	39.4°	59.9°
C12	C11	H111	H112	116.3°	120.0°
C11	C12	C13	H121	125.3°	119.9°
C11	C12	C13	H122	125.2°	120.0°
C11	C12	H121	H122	117.1°	120.0°
C11	C12	C13	C14	112.6°	180.0°
C11	C12	C13	H131	122.2°	60.1°
C11	C12	C13	H132	12.7°	60.1°
H111	C11	C12	C13	39.4°	60.1°
H111	C11	C12	H121	164.6°	180.0°
H111	C11	C12	H122	85.9°	60.0°
H112	C11	C12	C13	70.1°	60.0°
H112	C11	C12	H121	55.2°	59.9°
H112	C11	C12	H122	164.7°	180.0°
C13	C12	H121	H122	117.1°	120.1°
C12	C13	C14	H131	125.2°	119.9°
C12	C13	C14	H132	125.3°	119.9°
C12	C13	H131	H132	117.1°	120.1°
C12	C13	C14	C15	140.0°	180.0°
C12	C13	C14	H141	94.7°	60.1°
C12	C13	C14	H142	14.7°	60.0°
H121	C12	C13	C14	12.7°	60.1°
H121	C12	C13	H131	112.5°	180.0°
H121	C12	C13	H132	138.0°	59.9°
H122	C12	C13	C14	122.2°	60.0°
H122	C12	C13	H131	3.0°	59.9°
H122	C12	C13	H132	112.5°	179.9°
C14	C13	H131	H132	117.1°	120.0°
C13	C14	C15	H141	125.3°	119.9°
C13	C14	C15	H142	125.3°	120.0°
C13	C14	H141	H142	116.6°	120.0°
C13	C14	C15	C16	106.5°	180.0°
C13	C14	C15	H151	18.8°	60.1°
C13	C14	C15	H152	128.3°	59.9°
H131	C13	C14	C15	14.7°	60.1°
H131	C13	C14	H141	140.0°	180.0°
H131	C13	C14	H142	110.5°	59.9°
H132	C13	C14	C15	94.8°	60.1°
H132	C13	C14	H141	30.5°	59.9°
H132	C13	C14	H142	140.0°	180.0°
C15	C14	H141	H142	116.6°	120.0°
C14	C15	C16	H151	125.3°	119.9°
C14	C15	C16	H152	125.2°	120.1°
C14	C15	H151	H152	117.3°	120.0°
C14	C15	C16	C17	135.1°	180.0°
C14	C15	C16	H161	9.9°	60.0°
C14	C15	C16	H162	99.6°	59.9°
H141	C14	C15	C16	128.2°	60.1°
H141	C14	C15	H151	106.5°	180.0°
H141	C14	C15	H152	3.0°	60.0°
H142	C14	C15	C16	18.8°	60.0°
H142	C14	C15	H151	144.1°	59.9°
H142	C14	C15	H152	106.5°	179.9°
C16	C15	H151	H152	117.4°	120.0°
C15	C16	C17	H161	125.2°	120.0°
C15	C16	C17	H162	125.2°	120.1°
C15	C16	H161	H162	117.1°	120.0°
C15	C16	C17	C18	125.8°	180.0°
C15	C16	C17	H171	0.5°	60.0°
C15	C16	C17	H172	109.0°	59.9°
H151	C15	C16	C17	99.6°	60.1°
H151	C15	C16	H161	135.2°	179.9°
H151	C15	C16	H162	25.6°	60.0°
H152	C15	C16	C17	9.9°	59.9°
H152	C15	C16	H161	115.3°	60.1°
H152	C15	C16	H162	135.2°	180.0°
C17	C16	H161	H162	117.1°	120.0°
C16	C17	C18	H171	125.3°	120.0°
C16	C17	C18	H172	125.3°	120.1°
C16	C17	H171	H172	117.3°	120.0°
C16	C17	C18	C19	94.1°	180.0°
C16	C17	C18	H181	31.2°	60.1°
C16	C17	C18	H182	140.7°	59.9°
H161	C16	C17	C18	109.0°	60.0°
H161	C16	C17	H171	125.8°	180.0°
H161	C16	C17	H172	16.3°	60.0°
H162	C16	C17	C18	0.5°	59.9°
H162	C16	C17	H171	124.7°	60.0°
H162	C16	C17	H172	125.8°	180.0°
C18	C17	H171	H172	117.3°	119.9°
C17	C18	C19	H181	125.3°	119.9°
C17	C18	C19	H182	125.3°	120.1°
C17	C18	H181	H182	117.3°	120.0°
C17	C18	C19	C20	137.9°	180.0°
C17	C18	C19	H191	96.8°	60.0°
C17	C18	C19	H192	12.6°	59.9°
H171	C17	C18	C19	140.6°	60.0°
H171	C17	C18	H181	94.1°	179.9°
H171	C17	C18	H182	15.4°	60.1°
H172	C17	C18	C19	31.2°	59.9°
H172	C17	C18	H181	156.4°	60.0°
H172	C17	C18	H182	94.1°	180.0°
C19	C18	H181	H182	117.3°	120.0°
C18	C19	C20	H191	125.3°	120.0°
C18	C19	C20	H192	125.3°	120.1°
C18	C19	H191	H192	116.8°	120.0°
C18	C19	C20	C21	137.4°	180.0°
C18	C19	C20	H201	12.1°	60.0°
C18	C19	C20	H202	97.4°	59.9°
H181	C18	C19	C20	12.6°	60.0°
H181	C18	C19	H191	137.9°	179.9°
H181	C18	C19	H192	112.6°	60.0°
H182	C18	C19	C20	96.9°	59.9°
H182	C18	C19	H191	28.4°	60.1°
H182	C18	C19	H192	137.9°	180.0°
C20	C19	H191	H192	116.8°	119.9°
C19	C20	C21	H201	125.3°	120.0°
C19	C20	C21	H202	125.3°	120.0°
C19	C20	H201	H202	117.3°	119.9°
C19	C20	C21	C22	98.2°	180.0°
C19	C20	C21	H211	136.6°	60.0°
C19	C20	C21	H212	27.1°	60.0°
H191	C19	C20	C21	97.3°	59.9°
H191	C19	C20	H201	137.4°	180.0°
H191	C19	C20	H202	27.9°	60.1°
H192	C19	C20	C21	12.1°	60.0°
H192	C19	C20	H201	113.2°	60.1°
H192	C19	C20	H202	137.4°	180.0°
C21	C20	H201	H202	117.3°	120.1°
C20	C21	C22	H211	125.3°	120.0°
C20	C21	C22	H212	125.3°	120.0°
C20	C21	H211	H212	116.5°	120.0°
C20	C21	C22	C23	43.5°	180.0°
C20	C21	C22	H221	168.8°	60.0°
C20	C21	C22	H222	81.7°	60.0°
H201	C20	C21	C22	27.1°	60.0°
H201	C20	C21	H211	98.2°	180.0°
H201	C20	C21	H212	152.4°	59.9°
H202	C20	C21	C22	136.5°	60.0°
H202	C20	C21	H211	11.3°	60.0°
H202	C20	C21	H212	98.2°	180.0°
C22	C21	H211	H212	116.5°	120.0°
C21	C22	C23	H221	125.3°	120.0°
C21	C22	C23	H222	125.3°	119.9°
C21	C22	H221	H222	116.4°	119.9°
C21	C22	C23	C24	176.3°	180.0°
C21	C22	C23	H231	58.5°	60.0°
C21	C22	C23	H232	51.0°	60.0°
H211	C21	C22	C23	81.7°	60.0°
H211	C21	C22	H221	43.5°	NaN°
H211	C21	C22	H222	153.0°	60.0°
H212	C21	C22	C23	168.8°	60.0°
H212	C21	C22	H221	66.0°	60.0°
H212	C21	C22	H222	43.5°	180.0°
C23	C22	H221	H222	116.3°	120.0°
C22	C23	C24	H231	125.3°	120.0°
C22	C23	C24	H232	125.3°	120.0°
C22	C23	H231	H232	117.3°	120.0°
C22	C23	C24	C25	118.2°	180.0°
C22	C23	C24	H241	7.1°	59.9°
C22	C23	C24	H242	116.6°	60.0°
H221	C22	C23	C24	51.0°	60.0°
H221	C22	C23	H231	176.3°	180.0°
H221	C22	C23	H232	74.2°	60.0°
H222	C22	C23	C24	58.5°	60.1°
H222	C22	C23	H231	66.8°	59.9°
H222	C22	C23	H232	176.3°	179.9°
C24	C23	H231	H232	117.2°	119.9°
C23	C24	C25	H241	125.3°	120.0°
C23	C24	C25	H242	125.3°	120.0°
C23	C24	H241	H242	117.3°	119.9°
C23	C24	C25	C26	127.9°	180.0°
C23	C24	C25	H251	2.6°	60.0°
C23	C24	C25	H252	106.9°	60.0°
H231	C23	C24	C25	116.5°	60.0°
H231	C23	C24	H241	118.2°	180.0°
H231	C23	C24	H242	8.7°	60.1°
H232	C23	C24	C25	7.1°	60.0°
H232	C23	C24	H241	132.3°	60.1°
H232	C23	C24	H242	118.2°	NaN°
C25	C24	H241	H242	117.3°	120.0°
C24	C25	C26	H251	125.2°	120.0°
C24	C25	C26	H252	125.3°	120.0°
C24	C25	H251	H252	116.8°	120.0°
C24	C25	C26	C27	62.4°	180.0°
C24	C25	C26	H261	62.9°	60.0°
C24	C25	C26	H262	172.3°	60.0°
H241	C24	C25	C26	106.9°	60.0°
H241	C24	C25	H251	127.9°	180.0°
H241	C24	C25	H252	18.4°	60.0°
H242	C24	C25	C26	2.6°	60.0°
H242	C24	C25	H251	122.7°	60.0°
H242	C24	C25	H252	127.9°	180.0°
C26	C25	H251	H252	116.9°	119.9°
C25	C26	C27	H261	125.3°	120.0°
C25	C26	C27	H262	125.3°	120.0°
C25	C26	H261	H262	116.7°	119.9°
C25	C26	C27	C28	179.5°	180.0°
C25	C26	C27	H271	55.2°	60.0°
C25	C26	C27	H272	54.3°	60.0°
H251	C25	C26	C27	172.3°	60.0°
H251	C25	C26	H261	62.4°	180.0°
H251	C25	C26	H262	47.1°	60.1°
H252	C25	C26	C27	62.8°	60.0°
H252	C25	C26	H261	171.9°	60.1°
H252	C25	C26	H262	62.4°	NaN°
C27	C26	H261	H262	116.7°	120.0°
C26	C27	C28	H271	125.2°	120.0°
C26	C27	C28	H272	125.3°	120.0°
C26	C27	H271	H272	117.6°	120.0°
C26	C27	C28	C29	179.8°	180.0°
C26	C27	C28	H281	54.5°	60.0°
C26	C27	C28	H282	54.9°	60.0°
H261	C26	C27	C28	54.3°	60.0°
H261	C26	C27	H271	179.5°	NaN°
H261	C26	C27	H272	71.0°	60.0°
H262	C26	C27	C28	55.2°	60.0°
H262	C26	C27	H271	70.0°	60.0°
H262	C26	C27	H272	179.5°	180.0°
C28	C27	H271	H272	117.6°	120.0°
C27	C28	C29	H281	125.3°	120.0°
C27	C28	C29	H282	125.3°	119.9°
C27	C28	H281	H282	117.6°	120.0°
C27	C28	C29	H291	54.7°	180.0°
C27	C28	C29	H292	180.0°	60.0°
C27	C28	C29	H293	54.7°	60.0°
H271	C27	C28	C29	54.9°	60.0°
H271	C27	C28	H281	179.8°	180.0°
H271	C27	C28	H282	70.3°	60.0°
H272	C27	C28	C29	54.5°	60.0°
H272	C27	C28	H281	70.8°	60.0°
H272	C27	C28	H282	179.8°	180.0°
C29	C28	H281	H282	117.6°	120.0°
C28	C29	H291	H292	124.8°	120.0°
C28	C29	H291	H293	117.6°	120.1°
C28	C29	H292	H293	125.2°	120.0°
H281	C28	C29	H291	180.0°	60.0°
H281	C28	C29	H292	54.7°	60.0°
H281	C28	C29	H293	70.6°	179.9°
H282	C28	C29	H291	70.6°	60.1°
H282	C28	C29	H292	54.7°	180.0°
H282	C28	C29	H293	180.0°	60.0°
H291	C29	H292	H293	109.5°	119.9°
C30	C31	C32	H311	125.3°	120.0°
C30	C31	C32	H312	125.3°	119.9°
C30	C31	H311	H312	116.0°	120.0°
C30	C31	C32	C33	138.9°	180.0°
C30	C31	C32	H321	13.7°	60.0°
C30	C31	C32	H322	95.8°	60.0°
O30	C30	C31	C32	14.3°	0.1°
O30	C30	C31	H311	111.0°	120.0°
O30	C30	C31	H312	139.5°	120.0°
C32	C31	H311	H312	116.0°	120.0°
C31	C32	C33	H321	125.3°	120.0°
C31	C32	C33	H322	125.3°	120.0°
C31	C32	H321	H322	116.5°	120.0°
C31	C32	C33	C34	179.6°	180.0°
C31	C32	C33	H331	54.3°	60.0°
C31	C32	C33	H332	55.2°	60.0°
H311	C31	C32	C33	95.8°	60.1°
H311	C31	C32	H321	138.9°	180.0°
H311	C31	C32	H322	29.5°	59.9°
H312	C31	C32	C33	13.7°	60.0°
H312	C31	C32	H321	111.6°	60.0°
H312	C31	C32	H322	138.9°	180.0°
C33	C32	H321	H322	116.4°	120.0°
C32	C33	C34	H331	125.2°	119.9°
C32	C33	C34	H332	125.2°	120.0°
C32	C33	H331	H332	116.3°	120.0°
C32	C33	C34	C35	72.2°	180.0°
C32	C33	C34	H341	53.1°	60.0°
C32	C33	C34	H342	162.5°	60.0°
H321	C32	C33	C34	55.2°	60.0°
H321	C32	C33	H331	179.6°	180.0°
H321	C32	C33	H332	70.1°	60.0°
H322	C32	C33	C34	54.3°	60.0°
H322	C32	C33	H331	71.0°	60.0°
H322	C32	C33	H332	179.5°	180.0°
C34	C33	H331	H332	116.3°	120.0°
C33	C34	C35	H341	125.3°	120.0°
C33	C34	C35	H342	125.3°	120.1°
C33	C34	H341	H342	115.8°	120.1°
C33	C34	C35	C36	173.1°	180.0°
C33	C34	C35	H351	61.7°	60.0°
C33	C34	C35	H352	47.8°	60.0°
H331	C33	C34	C35	162.5°	60.1°
H331	C33	C34	H341	72.2°	180.0°
H331	C33	C34	H342	37.3°	60.0°
H332	C33	C34	C35	53.0°	60.0°
H332	C33	C34	H341	178.3°	60.0°
H332	C33	C34	H342	72.3°	180.0°
C35	C34	H341	H342	115.8°	119.9°
C34	C35	C36	H351	125.3°	120.0°
C34	C35	C36	H352	125.3°	120.0°
C34	C35	H351	H352	117.3°	120.0°
C34	C35	C36	C37	140.9°	180.0°
C34	C35	C36	H361	93.9°	60.1°
C34	C35	C36	H362	15.6°	60.0°
H341	C34	C35	C36	47.8°	60.0°
H341	C34	C35	H351	173.0°	180.0°
H341	C34	C35	H352	77.5°	60.0°
H342	C34	C35	C36	61.6°	59.9°
H342	C34	C35	H351	63.6°	60.1°
H342	C34	C35	H352	173.1°	179.9°
C36	C35	H351	H352	117.4°	120.0°
C35	C36	C37	H361	125.3°	119.9°
C35	C36	C37	H362	125.3°	120.0°
C35	C36	H361	H362	115.9°	120.0°
C35	C36	C37	C38	111.7°	179.9°
C35	C36	C37	H371	13.6°	60.0°
C35	C36	C37	H372	123.0°	60.0°
H351	C35	C36	C37	15.6°	60.0°
H351	C35	C36	H361	140.9°	179.9°
H351	C35	C36	H362	109.7°	60.0°
H352	C35	C36	C37	93.9°	60.0°
H352	C35	C36	H361	31.4°	59.9°
H352	C35	C36	H362	140.9°	180.0°
C37	C36	H361	H362	116.0°	120.0°
C36	C37	C38	H371	125.3°	120.1°
C36	C37	C38	H372	125.3°	120.0°
C36	C37	H371	H372	115.9°	120.0°
C36	C37	C38	C39	63.0°	180.0°
C36	C37	C38	H381	62.3°	59.9°
C36	C37	C38	H382	171.7°	60.0°
H361	C36	C37	C38	123.1°	60.0°
H361	C36	C37	H371	111.6°	179.9°
H361	C36	C37	H372	2.2°	59.9°
H362	C36	C37	C38	13.6°	60.1°
H362	C36	C37	H371	138.9°	60.0°
H362	C36	C37	H372	111.7°	180.0°
C38	C37	H371	H372	115.9°	119.9°
C37	C38	C39	H381	125.3°	120.1°
C37	C38	C39	H382	125.3°	119.9°
C37	C38	H381	H382	115.3°	119.9°
C37	C38	C39	C40	150.0°	179.9°
C37	C38	C39	H391	84.7°	59.9°
C37	C38	C39	H392	24.8°	60.0°
H371	C37	C38	C39	171.7°	59.9°
H371	C37	C38	H381	63.0°	180.0°
H371	C37	C38	H382	46.5°	60.1°
H372	C37	C38	C39	62.3°	60.0°
H372	C37	C38	H381	172.4°	60.0°
H372	C37	C38	H382	63.0°	NaN°
C39	C38	H381	H382	115.3°	120.0°
C38	C39	C40	H391	125.3°	120.0°
C38	C39	C40	H392	125.2°	120.1°
C38	C39	H391	H392	118.1°	120.0°
C38	C39	C40	C41	164.5°	180.0°
C38	C39	C40	H401	70.3°	60.0°
C38	C39	C40	H402	39.2°	60.0°
H381	C38	C39	C40	24.8°	60.0°
H381	C38	C39	H391	150.0°	180.0°
H381	C38	C39	H392	100.5°	60.1°
H382	C38	C39	C40	84.7°	60.0°
H382	C38	C39	H391	40.5°	60.0°
H382	C38	C39	H392	150.0°	179.9°
C40	C39	H391	H392	118.2°	120.0°
C39	C40	C41	H401	125.3°	120.0°
C39	C40	C41	H402	125.3°	120.0°
C39	C40	H401	H402	115.6°	120.0°
C39	C40	C41	C42	166.7°	180.0°
C39	C40	C41	H411	41.4°	60.0°
C39	C40	C41	H412	68.1°	60.0°
H391	C39	C40	C41	39.2°	60.0°
H391	C39	C40	H401	164.5°	180.0°
H391	C39	C40	H402	86.1°	60.0°
H392	C39	C40	C41	70.3°	59.9°
H392	C39	C40	H401	55.0°	60.1°
H392	C39	C40	H402	164.4°	179.9°
C41	C40	H401	H402	115.6°	120.0°
C40	C41	C42	H411	125.3°	120.0°
C40	C41	C42	H412	125.2°	120.0°
C40	C41	H411	H412	117.3°	120.0°
C40	C41	C42	C43	179.5°	180.0°
C40	C41	C42	H421	54.2°	60.0°
C40	C41	C42	H422	55.2°	60.0°
H401	C40	C41	C42	68.1°	60.0°
H401	C40	C41	H411	166.7°	180.0°
H401	C40	C41	H412	57.2°	60.1°
H402	C40	C41	C42	41.4°	60.0°
H402	C40	C41	H411	83.9°	60.0°
H402	C40	C41	H412	166.6°	180.0°
C42	C41	H411	H412	117.3°	120.0°
C41	C42	C43	H421	125.3°	119.9°
C41	C42	C43	H422	125.3°	120.0°
C41	C42	H421	H422	116.4°	120.0°
C41	C42	C43	C44	119.1°	180.0°
C41	C42	C43	H431	6.2°	60.0°
C41	C42	C43	H432	115.7°	60.0°
H411	C41	C42	C43	55.3°	60.0°
H411	C41	C42	H421	179.5°	180.0°
H411	C41	C42	H422	70.0°	60.0°
H412	C41	C42	C43	54.3°	60.0°
H412	C41	C42	H421	71.0°	60.0°
H412	C41	C42	H422	179.5°	180.0°
C43	C42	H421	H422	116.4°	120.0°
C42	C43	C44	H431	125.3°	120.0°
C42	C43	C44	H432	125.2°	120.0°
C42	C43	H431	H432	116.9°	120.0°
C42	C43	C44	H441	54.7°	180.0°
C42	C43	C44	H442	180.0°	60.0°
C42	C43	C44	H443	54.7°	60.0°
H421	C42	C43	C44	115.7°	60.0°
H421	C42	C43	H431	119.0°	180.0°
H421	C42	C43	H432	9.6°	60.0°
H422	C42	C43	C44	6.2°	60.0°
H422	C42	C43	H431	131.5°	60.0°
H422	C42	C43	H432	119.0°	180.0°
C44	C43	H431	H432	116.9°	120.0°
C43	C44	H441	H442	126.3°	120.0°
C43	C44	H441	H443	116.9°	120.0°
C43	C44	H442	H443	125.3°	119.9°
H431	C43	C44	H441	180.0°	60.0°
H431	C43	C44	H442	54.7°	180.0°
H431	C43	C44	H443	70.5°	60.0°
H432	C43	C44	H441	70.5°	60.0°
H432	C43	C44	H442	54.8°	60.1°
H432	C43	C44	H443	180.0°	180.0°
H441	C44	H442	H443	109.4°	120.0°
O11	P1	O12	O13	121.6°	119.9°
O11	P1	O12	O14	117.1°	120.0°
O11	P1	O13	O14	119.1°	120.0°
O11	P1	O12	H12O	180.0°	60.1°
O12	P1	O13	O14	121.5°	120.0°
O13	P1	O12	H12O	58.3°	180.0°
O14	P1	O12	H12O	62.9°	60.0°

Definition date:	2002-04-01
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1L8J