084

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C50	C49	sing	1.53Å	1.33Å
C50	H501	sing	1.09Å	1.12Å
C50	H502	sing	1.09Å	1.11Å
C50	H503	sing	1.09Å	1.12Å
C49	N48	sing	1.47Å	1.52Å
C49	C54	sing	1.51Å	1.58Å
C49	H49	sing	1.09Å	1.11Å
N48	C40	sing	1.38Å	1.41Å
N48	H48	sing	0.97Å	1.02Å
C40	N39	doub	1.33Å	1.37Å	Aromatic
C40	N41	sing	1.32Å	1.37Å	Aromatic
N39	C38	sing	1.32Å	1.38Å	Aromatic
C38	C37	doub	1.38Å	1.42Å	Aromatic
C38	H38	sing	1.08Å	1.10Å
C37	C12	sing	1.40Å	1.43Å	Aromatic
C37	H37	sing	1.08Å	1.10Å
C12	N41	doub	1.33Å	1.39Å	Aromatic
C12	C1	sing	1.47Å	1.51Å	Aromatic
C1	C5	doub	1.38Å	1.47Å	Aromatic
C1	N2	sing	1.38Å	1.39Å	Aromatic
C5	N4	sing	1.34Å	1.36Å	Aromatic
C5	C11	sing	1.48Å	1.49Å	Aromatic
N4	C3	doub	1.30Å	1.36Å	Aromatic
C3	C10	sing	1.51Å	1.61Å
C3	N2	sing	1.35Å	1.37Å	Aromatic
C10	C13	sing	1.53Å	1.58Å
C10	C17	sing	1.53Å	1.57Å
C10	H10	sing	1.09Å	1.12Å
C13	C14	sing	1.53Å	1.56Å
C13	H131	sing	1.09Å	1.11Å
C13	H132	sing	1.09Å	1.11Å
C14	N15	sing	1.47Å	1.51Å
C14	H141	sing	1.09Å	1.12Å
C14	H142	sing	1.09Å	1.12Å
N15	C16	sing	1.47Å	1.51Å
N15	H15	sing	1.01Å	1.02Å
C16	C17	sing	1.53Å	1.56Å
C16	H161	sing	1.09Å	1.11Å
C16	H162	sing	1.09Å	1.11Å
C17	H171	sing	1.09Å	1.11Å
C17	H172	sing	1.09Å	1.12Å
N2	C6	sing	1.46Å	1.48Å
C6	H61	sing	1.09Å	1.12Å
C6	H62	sing	1.09Å	1.12Å
C6	H63	sing	1.09Å	1.12Å
C11	C28	doub	1.39Å	1.42Å	Aromatic
C11	C32	sing	1.40Å	1.46Å	Aromatic
C28	C29	sing	1.38Å	1.44Å	Aromatic
C28	H28	sing	1.08Å	1.10Å
C29	C30	doub	1.38Å	1.47Å	Aromatic
C29	C44	sing	1.51Å	1.54Å
C30	C31	sing	1.38Å	1.43Å	Aromatic
C30	H30	sing	1.08Å	1.10Å
C31	C32	doub	1.38Å	1.42Å	Aromatic
C31	H31	sing	1.08Å	1.10Å
C32	H32	sing	1.08Å	1.10Å
C44	F45	sing	1.40Å	1.30Å
C44	F46	sing	1.40Å	1.30Å
C44	F47	sing	1.40Å	1.32Å
C54	C60	doub	1.38Å	1.47Å	Aromatic
C54	C56	sing	1.38Å	1.45Å	Aromatic
C60	C59	sing	1.38Å	1.43Å	Aromatic
C60	H60	sing	1.08Å	1.10Å
C59	C58	doub	1.38Å	1.43Å	Aromatic
C59	H59	sing	1.08Å	1.10Å
C58	C57	sing	1.38Å	1.44Å	Aromatic
C58	H58	sing	1.08Å	1.10Å
C57	C56	doub	1.38Å	1.44Å	Aromatic
C57	H57	sing	1.08Å	1.10Å
C56	H56	sing	1.08Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C49	C50	H501	112.1°	109.5°
C49	C50	H502	109.7°	109.5°
C49	C50	H503	112.1°	109.5°
C50	C49	N48	109.7°	109.5°
C50	C49	C54	113.8°	109.5°
C50	C49	H49	107.0°	109.5°
H501	C50	H502	112.1°	109.4°
H501	C50	H503	98.3°	109.5°
H502	C50	H503	112.2°	109.4°
N48	C49	C54	111.3°	109.5°
N48	C49	H49	109.7°	109.4°
C49	N48	C40	130.6°	120.0°
C49	N48	H48	104.9°	120.0°
C54	C49	H49	105.2°	109.5°
C49	C54	C60	121.7°	120.0°
C49	C54	C56	121.3°	120.0°
C40	N48	H48	104.9°	120.0°
N48	C40	N39	121.1°	119.2°
N48	C40	N41	116.1°	119.1°
N39	C40	N41	122.9°	121.7°
C40	N39	C38	116.0°	121.1°
C40	N41	C12	121.8°	120.6°
N39	C38	C37	124.6°	119.3°
N39	C38	H38	116.3°	120.4°
C37	C38	H38	119.2°	120.3°
C38	C37	C12	116.2°	118.4°
C38	C37	H37	121.7°	120.8°
C12	C37	H37	122.1°	120.8°
C37	C12	N41	118.6°	118.9°
C37	C12	C1	121.6°	120.5°
N41	C12	C1	119.8°	120.6°
C12	C1	C5	128.3°	126.9°
C12	C1	N2	124.2°	126.9°
C5	C1	N2	107.5°	106.1°
C1	C5	N4	108.4°	107.3°
C1	C5	C11	128.4°	126.3°
C1	N2	C3	103.4°	107.3°
C1	N2	C6	127.1°	126.3°
N4	C5	C11	123.2°	126.4°
C5	N4	C3	104.7°	109.6°
C5	C11	C28	119.4°	120.1°
C5	C11	C32	121.6°	120.1°
N4	C3	C10	121.3°	125.2°
N4	C3	N2	116.0°	109.6°
C10	C3	N2	122.8°	125.2°
C3	C10	C13	118.2°	109.5°
C3	C10	C17	110.0°	109.6°
C3	C10	H10	102.4°	109.6°
C3	N2	C6	129.5°	126.3°
C13	C10	C17	108.1°	108.9°
C13	C10	H10	104.5°	109.6°
C10	C13	C14	113.6°	109.2°
C10	C13	H131	110.7°	109.5°
C10	C13	H132	110.7°	109.6°
C17	C10	H10	113.7°	109.6°
C10	C17	C16	112.2°	109.2°
C10	C17	H171	111.2°	109.5°
C10	C17	H172	111.2°	109.6°
C14	C13	H131	110.7°	109.5°
C14	C13	H132	110.7°	109.5°
C13	C14	N15	111.9°	109.7°
C13	C14	H141	111.3°	109.4°
C13	C14	H142	111.3°	109.4°
H131	C13	H132	99.6°	109.6°
N15	C14	H141	111.3°	109.4°
N15	C14	H142	111.3°	109.4°
C14	N15	C16	113.8°	107.4°
C14	N15	H15	110.6°	106.7°
H141	C14	H142	99.0°	109.4°
C16	N15	H15	110.6°	106.7°
N15	C16	C17	112.2°	109.8°
N15	C16	H161	111.2°	109.4°
N15	C16	H162	111.2°	109.4°
C17	C16	H161	111.2°	109.4°
C17	C16	H162	111.2°	109.5°
C16	C17	H171	111.2°	109.5°
C16	C17	H172	111.2°	109.5°
H161	C16	H162	99.2°	109.4°
H171	C17	H172	99.1°	109.5°
N2	C6	H61	106.0°	109.5°
N2	C6	H62	127.1°	109.5°
N2	C6	H63	106.0°	109.5°
H61	C6	H62	106.0°	109.4°
H61	C6	H63	103.4°	109.5°
H62	C6	H63	106.0°	109.5°
C28	C11	C32	119.0°	119.7°
C11	C28	C29	120.9°	119.9°
C11	C28	H28	118.7°	120.1°
C11	C32	C31	121.8°	119.9°
C11	C32	H32	120.6°	120.1°
C29	C28	H28	120.4°	120.0°
C28	C29	C30	118.5°	120.1°
C28	C29	C44	120.0°	120.0°
C30	C29	C44	121.5°	120.0°
C29	C30	C31	120.9°	120.3°
C29	C30	H30	121.2°	119.8°
C29	C44	F45	107.5°	109.5°
C29	C44	F46	108.3°	109.5°
C29	C44	F47	113.0°	109.5°
C31	C30	H30	118.0°	119.9°
C30	C31	C32	119.0°	120.1°
C30	C31	H31	120.9°	119.9°
C32	C31	H31	120.2°	119.9°
C31	C32	H32	117.6°	120.1°
F45	C44	F46	110.2°	109.5°
F45	C44	F47	109.5°	109.5°
F46	C44	F47	108.2°	109.5°
C60	C54	C56	117.0°	120.0°
C54	C60	C59	121.7°	120.0°
C54	C60	H60	120.2°	120.0°
C54	C56	C57	121.2°	120.0°
C54	C56	H56	119.8°	120.1°
C59	C60	H60	118.0°	120.0°
C60	C59	C58	119.6°	119.9°
C60	C59	H59	120.2°	120.1°
C58	C59	H59	120.1°	120.0°
C59	C58	C57	120.3°	120.0°
C59	C58	H58	119.7°	119.9°
C57	C58	H58	120.0°	120.0°
C58	C57	C56	120.1°	120.0°
C58	C57	H57	119.8°	120.0°
C56	C57	H57	120.1°	120.0°
C57	C56	H56	119.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C49	C50	H501	H502	123.9°	120.1°
C49	C50	H501	H503	118.0°	120.1°
C49	C50	H502	H503	125.3°	120.0°
C50	C49	N48	C54	126.8°	120.0°
C50	C49	N48	H49	117.2°	120.0°
C50	C49	C54	H49	116.7°	120.0°
C50	C49	N48	C40	177.7°	84.9°
C50	C49	N48	H48	52.4°	95.0°
C50	C49	C54	C60	92.3°	100.0°
C50	C49	C54	C56	87.5°	79.7°
H501	C50	H502	H503	109.5°	119.9°
H501	C50	C49	N48	54.8°	60.0°
H501	C50	C49	C54	70.7°	180.0°
H501	C50	C49	H49	173.6°	60.0°
H502	C50	C49	N48	180.0°	60.0°
H502	C50	C49	C54	54.5°	60.0°
H502	C50	C49	H49	61.2°	180.0°
H503	C50	C49	N48	54.7°	180.0°
H503	C50	C49	C54	179.9°	60.0°
H503	C50	C49	H49	64.1°	60.0°
N48	C49	C54	H49	118.7°	119.9°
C49	N48	C40	H48	125.3°	179.9°
C49	N48	C40	N39	167.7°	0.1°
C49	N48	C40	N41	12.4°	179.7°
N48	C49	C54	C60	32.3°	140.0°
N48	C49	C54	C56	148.0°	40.3°
C54	C49	N48	C40	55.5°	155.0°
C54	C49	N48	H48	179.2°	25.0°
C49	C54	C60	C56	179.7°	179.7°
C49	C54	C60	C59	180.0°	180.0°
C49	C54	C60	H60	0.0°	0.1°
C49	C54	C56	C57	179.8°	179.8°
C49	C54	C56	H56	0.3°	0.2°
H49	C49	N48	C40	60.5°	35.1°
H49	C49	N48	H48	64.8°	145.0°
H49	C49	C54	C60	151.0°	20.1°
H49	C49	C54	C56	29.3°	160.2°
N48	C40	N39	N41	179.9°	179.6°
N48	C40	N39	C38	179.9°	179.9°
N48	C40	N41	C12	180.0°	179.8°
H48	N48	C40	N39	67.1°	180.0°
H48	N48	C40	N41	112.8°	0.3°
C40	N39	C38	C37	0.2°	0.0°
C40	N39	C38	H38	179.8°	180.0°
N39	C40	N41	C12	0.1°	0.6°
N41	C40	N39	C38	0.0°	0.3°
C40	N41	C12	C37	0.1°	0.6°
C40	N41	C12	C1	179.0°	179.7°
N39	C38	C37	H38	180.0°	180.0°
N39	C38	C37	C12	0.2°	0.0°
N39	C38	C37	H37	179.8°	179.9°
C38	C37	C12	H37	180.0°	180.0°
C38	C37	C12	N41	0.0°	0.3°
C38	C37	C12	C1	179.1°	180.0°
H38	C38	C37	C12	179.8°	180.0°
H38	C38	C37	H37	0.2°	0.0°
C37	C12	N41	C1	179.1°	179.7°
C37	C12	C1	C5	52.3°	139.7°
C37	C12	C1	N2	127.4°	40.0°
H37	C37	C12	N41	179.9°	179.8°
H37	C37	C12	C1	0.9°	0.0°
N41	C12	C1	C5	128.7°	40.0°
N41	C12	C1	N2	51.7°	140.2°
C12	C1	C5	N2	179.7°	179.8°
C12	C1	C5	N4	179.3°	179.8°
C12	C1	C5	C11	0.8°	0.2°
C12	C1	N2	C3	179.2°	180.0°
C12	C1	N2	C6	0.2°	0.1°
C1	C5	N4	C11	180.0°	179.6°
C1	C5	N4	C3	0.2°	0.4°
C5	C1	N2	C3	0.5°	0.2°
C5	C1	N2	C6	179.9°	179.7°
C1	C5	C11	C28	121.7°	139.5°
C1	C5	C11	C32	58.2°	40.3°
N2	C1	C5	N4	0.4°	0.4°
N2	C1	C5	C11	179.5°	180.0°
C1	N2	C3	N4	0.4°	0.0°
C1	N2	C3	C10	179.0°	180.0°
C1	N2	C3	C6	179.4°	179.9°
C1	N2	C6	H61	54.7°	90.0°
C1	N2	C6	H62	180.0°	150.1°
C1	N2	C6	H63	54.7°	30.1°
C5	N4	C3	C10	179.3°	179.7°
C5	N4	C3	N2	0.2°	0.3°
N4	C5	C11	C28	58.3°	40.0°
N4	C5	C11	C32	121.7°	140.2°
C11	C5	N4	C3	179.8°	180.0°
C5	C11	C28	C32	180.0°	179.8°
C5	C11	C28	C29	179.8°	179.7°
C5	C11	C28	H28	0.2°	0.3°
C5	C11	C32	C31	179.9°	180.0°
C5	C11	C32	H32	0.1°	0.0°
N4	C3	C10	N2	179.4°	180.0°
N4	C3	C10	C13	104.1°	60.0°
N4	C3	C10	C17	20.6°	59.5°
N4	C3	C10	H10	141.8°	179.8°
N4	C3	N2	C6	179.8°	179.9°
C3	C10	C13	C17	125.6°	119.8°
C3	C10	C13	H10	113.0°	120.2°
C3	C10	C17	H10	114.1°	120.3°
C3	C10	C13	C14	178.5°	175.4°
C3	C10	C13	H131	53.3°	64.7°
C3	C10	C13	H132	56.2°	55.5°
C3	C10	C17	C16	176.0°	175.4°
C3	C10	C17	H171	50.7°	55.5°
C3	C10	C17	H172	58.7°	64.6°
C10	C3	N2	C6	0.3°	0.1°
N2	C3	C10	C13	75.3°	120.0°
N2	C3	C10	C17	160.0°	120.5°
N2	C3	C10	H10	38.8°	0.2°
C3	N2	C6	H61	124.5°	90.0°
C3	N2	C6	H62	0.8°	30.0°
C3	N2	C6	H63	126.0°	150.0°
C13	C10	C17	H10	115.5°	119.9°
C10	C13	C14	H131	125.2°	119.9°
C10	C13	C14	H132	125.3°	120.0°
C10	C13	H131	H132	116.6°	120.2°
C10	C13	C14	N15	52.5°	61.4°
C10	C13	C14	H141	177.8°	58.6°
C10	C13	C14	H142	72.8°	178.5°
C13	C10	C17	C16	53.6°	55.6°
C13	C10	C17	H171	178.9°	64.3°
C13	C10	C17	H172	71.6°	175.6°
C17	C10	C13	C14	52.9°	55.6°
C17	C10	C13	H131	72.4°	175.5°
C17	C10	C13	H132	178.1°	64.3°
C10	C17	C16	N15	55.1°	61.4°
C10	C17	C16	H171	125.3°	120.0°
C10	C17	C16	H172	125.3°	120.0°
C10	C17	C16	H161	179.7°	58.7°
C10	C17	C16	H162	70.2°	178.6°
C10	C17	H171	H172	117.1°	120.2°
H10	C10	C13	C14	68.5°	64.3°
H10	C10	C13	H131	166.2°	55.5°
H10	C10	C13	H132	56.7°	175.7°
H10	C10	C17	C16	61.9°	64.3°
H10	C10	C17	H171	63.4°	175.8°
H10	C10	C17	H172	172.8°	55.6°
C14	C13	H131	H132	116.6°	120.1°
C13	C14	N15	H141	125.3°	120.0°
C13	C14	N15	H142	125.3°	120.1°
C13	C14	H141	H142	117.2°	119.9°
C13	C14	N15	C16	51.8°	65.6°
C13	C14	N15	H15	73.5°	179.7°
H131	C13	C14	N15	72.8°	178.7°
H131	C13	C14	H141	52.5°	61.3°
H131	C13	C14	H142	161.9°	58.6°
H132	C13	C14	N15	177.7°	58.6°
H132	C13	C14	H141	57.0°	178.6°
H132	C13	C14	H142	52.4°	61.5°
N15	C14	H141	H142	117.2°	119.9°
C14	N15	C16	H15	125.3°	114.0°
C14	N15	C16	C17	53.5°	65.6°
C14	N15	C16	H161	178.7°	54.5°
C14	N15	C16	H162	71.8°	174.3°
H141	C14	N15	C16	177.1°	54.4°
H141	C14	N15	H15	51.8°	59.7°
H142	C14	N15	C16	73.5°	174.3°
H142	C14	N15	H15	161.3°	60.2°
N15	C16	C17	H161	125.2°	120.1°
N15	C16	C17	H162	125.3°	120.1°
N15	C16	H161	H162	117.1°	119.8°
N15	C16	C17	H171	179.7°	58.6°
N15	C16	C17	H172	70.2°	178.7°
H15	N15	C16	C17	71.8°	179.7°
H15	N15	C16	H161	53.5°	59.6°
H15	N15	C16	H162	163.0°	60.2°
C17	C16	H161	H162	117.1°	119.9°
C16	C17	H171	H172	117.1°	120.1°
H161	C16	C17	H171	54.4°	178.6°
H161	C16	C17	H172	55.0°	61.3°
H162	C16	C17	H171	55.1°	61.5°
H162	C16	C17	H172	164.5°	58.6°
N2	C6	H61	H62	137.4°	120.0°
N2	C6	H61	H63	111.3°	120.0°
N2	C6	H62	H63	125.2°	120.0°
H61	C6	H62	H63	109.4°	120.0°
C11	C28	C29	H28	180.0°	179.4°
C11	C28	C29	C30	0.2°	0.6°
C11	C28	C29	C44	180.0°	179.7°
C28	C11	C32	C31	0.1°	0.2°
C28	C11	C32	H32	179.9°	179.7°
C32	C11	C28	C29	0.2°	0.5°
C32	C11	C28	H28	179.8°	180.0°
C11	C32	C31	C30	0.0°	0.1°
C11	C32	C31	H32	180.0°	179.9°
C11	C32	C31	H31	180.0°	180.0°
C28	C29	C30	C44	179.8°	179.7°
C28	C29	C30	C31	0.1°	0.3°
C28	C29	C30	H30	179.9°	179.7°
C28	C29	C44	F45	77.7°	179.7°
C28	C29	C44	F46	163.2°	59.7°
C28	C29	C44	F47	43.3°	60.3°
H28	C28	C29	C30	179.8°	180.0°
H28	C28	C29	C44	0.0°	0.3°
C29	C30	C31	H30	180.0°	180.0°
C29	C30	C31	C32	0.0°	0.0°
C29	C30	C31	H31	180.0°	180.0°
C30	C29	C44	F45	102.1°	0.0°
C30	C29	C44	F46	17.0°	120.0°
C30	C29	C44	F47	136.9°	120.0°
C44	C29	C30	C31	179.8°	180.0°
C44	C29	C30	H30	0.2°	0.0°
C29	C44	F45	F46	117.8°	120.0°
C29	C44	F45	F47	123.2°	120.0°
C29	C44	F46	F47	122.9°	120.0°
C30	C31	C32	H31	180.0°	179.9°
C30	C31	C32	H32	180.0°	180.0°
H30	C30	C31	C32	180.0°	180.0°
H30	C30	C31	H31	0.0°	0.0°
H31	C31	C32	H32	0.0°	0.1°
F45	C44	F46	F47	119.8°	120.0°
C54	C60	C59	H60	180.0°	179.9°
C54	C60	C59	C58	0.3°	0.1°
C54	C60	C59	H59	179.7°	179.9°
C60	C54	C56	C57	0.0°	0.5°
C60	C54	C56	H56	180.0°	179.9°
C56	C54	C60	C59	0.2°	0.3°
C56	C54	C60	H60	179.8°	179.8°
C54	C56	C57	C58	0.1°	0.4°
C54	C56	C57	H56	180.0°	179.6°
C54	C56	C57	H57	179.9°	179.7°
C60	C59	C58	H59	180.0°	180.0°
C60	C59	C58	C57	0.2°	0.0°
C60	C59	C58	H58	179.9°	180.0°
H60	C60	C59	C58	179.7°	179.9°
H60	C60	C59	H59	0.3°	0.1°
C59	C58	C57	H58	180.0°	179.9°
C59	C58	C57	C56	0.0°	0.1°
C59	C58	C57	H57	180.0°	180.0°
H59	C59	C58	C57	179.8°	180.0°
H59	C59	C58	H58	0.1°	0.0°
C58	C57	C56	H57	180.0°	179.9°
C58	C57	C56	H56	179.9°	180.0°
H58	C58	C57	C56	180.0°	179.8°
H58	C58	C57	H57	0.1°	0.0°
H57	C57	C56	H56	0.1°	0.2°

Definition date:	2003-03-25
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1OUK