CRL

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C1	sing	1.39Å	1.36Å
N1	C6	sing	1.45Å	1.47Å
N1	HN1	sing	1.01Å	1.00Å
C1	O1	doub	1.24Å	1.24Å
C1	N2	sing	1.40Å	1.37Å
N2	C2	sing	1.47Å	1.48Å
N2	C5	sing	1.46Å	1.49Å
C2	C3	sing	1.52Å	1.56Å
C2	H21	sing	1.10Å	1.10Å
C2	H22	sing	1.09Å	1.10Å
C3	O2	sing	1.43Å	1.45Å
C3	H31	sing	1.10Å	1.10Å
C3	H32	sing	1.09Å	1.10Å
O2	C4	sing	1.43Å	1.44Å
C4	C5	sing	1.52Å	1.56Å
C4	H41	sing	1.09Å	1.10Å
C4	H42	sing	1.10Å	1.10Å
C5	H51	sing	1.09Å	1.10Å
C5	H52	sing	1.10Å	1.10Å
C6	C7	sing	1.53Å	1.46Å
C6	C14	sing	1.53Å	1.58Å
C6	H6	sing	1.10Å	1.10Å
C7	O3	doub	1.23Å	1.23Å
C7	N3	sing	1.39Å	1.34Å
N3	C8	sing	1.45Å	1.48Å
N3	HN3	sing	1.01Å	1.00Å
C8	C9	sing	1.48Å	1.47Å
C8	C10	sing	1.54Å	1.59Å
C8	C13	sing	1.55Å	1.58Å
C9	N4	trip	1.16Å	1.30Å
C10	C11	sing	1.52Å	1.55Å
C10	H101	sing	1.10Å	1.10Å
C10	H102	sing	1.10Å	1.10Å
C11	S1	sing	1.78Å	1.80Å
C11	H111	sing	1.09Å	1.10Å
C11	H112	sing	1.09Å	1.10Å
S1	O4	doub	1.45Å	1.59Å
S1	O5	doub	1.45Å	1.59Å
S1	C12	sing	1.78Å	1.82Å
C12	C13	sing	1.52Å	1.56Å
C12	H121	sing	1.09Å	1.10Å
C12	H122	sing	1.09Å	1.10Å
C13	H131	sing	1.10Å	1.10Å
C13	H132	sing	1.10Å	1.10Å
C14	SI1	sing	1.87Å	1.81Å
C14	H141	sing	1.10Å	1.10Å
C14	H142	sing	1.10Å	1.10Å
SI1	C15	sing	1.87Å	1.80Å
SI1	C16	sing	1.88Å	1.80Å
SI1	C17	sing	1.88Å	1.81Å
C15	H151	sing	1.09Å	1.10Å
C15	H152	sing	1.09Å	1.10Å
C15	H153	sing	1.09Å	1.10Å
C16	H161	sing	1.09Å	1.10Å
C16	H162	sing	1.09Å	1.10Å
C16	H163	sing	1.09Å	1.10Å
C17	H171	sing	1.09Å	1.10Å
C17	H172	sing	1.09Å	1.10Å
C17	H173	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	N1	C6	128.5°	122.1°
C1	N1	HN1	115.7°	121.3°
N1	C1	O1	116.5°	121.7°
N1	C1	N2	123.9°	115.5°
C6	N1	HN1	115.7°	116.3°
N1	C6	C7	107.0°	107.1°
N1	C6	C14	110.6°	112.2°
N1	C6	H6	111.8°	106.7°
O1	C1	N2	119.6°	122.8°
C1	N2	C2	123.4°	126.1°
C1	N2	C5	121.2°	119.1°
C2	N2	C5	115.4°	114.4°
N2	C2	C3	111.4°	110.8°
N2	C2	H21	108.4°	106.2°
N2	C2	H22	108.9°	112.3°
N2	C5	C4	111.1°	111.0°
N2	C5	H51	108.5°	111.4°
N2	C5	H52	108.9°	106.2°
C3	C2	H21	108.4°	110.3°
C3	C2	H22	108.8°	108.6°
C2	C3	O2	111.3°	110.8°
C2	C3	H31	108.5°	111.2°
C2	C3	H32	108.9°	110.0°
H21	C2	H22	111.0°	108.5°
O2	C3	H31	108.5°	109.2°
O2	C3	H32	108.9°	107.9°
C3	O2	C4	114.0°	110.7°
H31	C3	H32	110.9°	107.7°
O2	C4	C5	110.1°	110.0°
O2	C4	H41	109.1°	107.9°
O2	C4	H42	109.2°	109.4°
C5	C4	H41	109.1°	110.1°
C5	C4	H42	109.3°	111.5°
C4	C5	H51	108.6°	110.3°
C4	C5	H52	108.9°	110.0°
H41	C4	H42	110.0°	107.8°
H51	C5	H52	110.7°	107.8°
C7	C6	C14	113.5°	110.3°
C7	C6	H6	108.8°	108.8°
C6	C7	O3	119.1°	123.0°
C6	C7	N3	118.7°	112.1°
C14	C6	H6	105.1°	111.5°
C6	C14	SI1	117.9°	116.4°
C6	C14	H141	104.8°	109.5°
C6	C14	H142	106.8°	109.4°
O3	C7	N3	122.2°	124.9°
C7	N3	C8	134.6°	123.0°
C7	N3	HN3	112.7°	118.5°
C8	N3	HN3	112.7°	118.5°
N3	C8	C9	109.9°	107.5°
N3	C8	C10	107.3°	110.3°
N3	C8	C13	111.8°	110.3°
C9	C8	C10	111.5°	108.7°
C9	C8	C13	106.6°	108.6°
C8	C9	N4	125.9°	180.0°
C10	C8	C13	109.8°	111.4°
C8	C10	C11	115.8°	114.1°
C8	C10	H101	106.0°	109.5°
C8	C10	H102	107.4°	109.8°
C8	C13	C12	114.7°	114.0°
C8	C13	H131	106.6°	109.8°
C8	C13	H132	107.8°	109.5°
C11	C10	H101	106.0°	108.9°
C11	C10	H102	107.4°	108.1°
C10	C11	S1	110.4°	111.8°
C10	C11	H111	109.0°	111.5°
C10	C11	H112	109.2°	110.6°
H101	C10	H102	114.6°	106.1°
S1	C11	H111	109.0°	107.6°
S1	C11	H112	109.2°	107.0°
C11	S1	O4	109.0°	107.8°
C11	S1	O5	109.2°	108.4°
C11	S1	C12	108.2°	102.1°
H111	C11	H112	110.2°	108.1°
O4	S1	O5	111.6°	120.8°
O4	S1	C12	109.7°	107.8°
O5	S1	C12	109.1°	108.4°
S1	C12	C13	110.2°	111.8°
S1	C12	H121	109.1°	107.1°
S1	C12	H122	109.2°	107.5°
C13	C12	H121	109.1°	110.6°
C13	C12	H122	109.2°	111.5°
C12	C13	H131	106.6°	108.1°
C12	C13	H132	107.8°	108.9°
H121	C12	H122	110.0°	108.2°
H131	C13	H132	113.7°	106.2°
SI1	C14	H141	104.8°	108.2°
SI1	C14	H142	106.8°	106.8°
C14	SI1	C15	108.8°	109.5°
C14	SI1	C16	112.8°	109.5°
C14	SI1	C17	110.6°	109.5°
H141	C14	H142	116.3°	106.0°
C15	SI1	C16	107.7°	109.5°
C15	SI1	C17	107.2°	109.5°
SI1	C15	H151	109.5°	111.2°
SI1	C15	H152	109.5°	111.2°
SI1	C15	H153	109.5°	111.2°
C16	SI1	C17	109.6°	109.4°
SI1	C16	H161	109.4°	111.2°
SI1	C16	H162	109.4°	111.2°
SI1	C16	H163	109.5°	111.2°
SI1	C17	H171	109.5°	111.2°
SI1	C17	H172	109.5°	111.2°
SI1	C17	H173	109.5°	111.2°
H151	C15	H152	109.5°	107.6°
H151	C15	H153	109.4°	107.7°
H152	C15	H153	109.4°	107.7°
H161	C16	H162	109.5°	107.7°
H161	C16	H163	109.5°	107.7°
H162	C16	H163	109.4°	107.7°
H171	C17	H172	109.5°	107.7°
H171	C17	H173	109.5°	107.7°
H172	C17	H173	109.4°	107.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	N1	C6	HN1	180.0°	174.4°
N1	C1	O1	N2	179.7°	179.7°
N1	C1	N2	C2	3.0°	0.4°
N1	C1	N2	C5	179.8°	172.3°
C1	N1	C6	C7	68.4°	86.4°
C1	N1	C6	C14	167.5°	152.4°
C1	N1	C6	H6	50.7°	30.0°
C6	N1	C1	O1	0.1°	0.0°
C6	N1	C1	N2	179.7°	179.7°
N1	C6	C7	C14	122.4°	122.4°
N1	C6	C7	H6	121.0°	115.0°
N1	C6	C14	H6	120.9°	119.7°
N1	C6	C7	O3	49.8°	35.0°
N1	C6	C7	N3	129.0°	147.4°
N1	C6	C14	SI1	68.7°	63.8°
N1	C6	C14	H141	175.2°	59.3°
N1	C6	C14	H142	51.3°	175.0°
HN1	N1	C1	O1	179.9°	174.2°
HN1	N1	C1	N2	0.3°	5.5°
HN1	N1	C6	C7	111.6°	99.2°
HN1	N1	C6	C14	12.5°	22.0°
HN1	N1	C6	H6	129.3°	144.4°
O1	C1	N2	C2	176.6°	179.9°
O1	C1	N2	C5	0.6°	7.4°
C1	N2	C2	C5	177.4°	172.9°
C1	N2	C2	C3	135.4°	139.5°
C1	N2	C2	H21	105.4°	100.7°
C1	N2	C2	H22	15.4°	17.9°
C1	N2	C5	C4	133.5°	137.8°
C1	N2	C5	H51	14.2°	14.4°
C1	N2	C5	H52	106.5°	102.6°
N2	C2	C3	H21	119.2°	117.4°
N2	C2	C3	H22	120.0°	123.8°
N2	C2	H21	H22	119.5°	121.0°
N2	C2	C3	O2	49.2°	53.0°
N2	C2	C3	H31	168.5°	68.5°
N2	C2	C3	H32	70.7°	172.2°
C2	N2	C5	C4	49.0°	48.7°
C2	N2	C5	H51	168.3°	172.1°
C2	N2	C5	H52	71.0°	70.9°
C5	N2	C2	C3	47.2°	47.6°
C5	N2	C2	H21	72.0°	72.3°
C5	N2	C2	H22	167.2°	169.2°
N2	C5	C4	O2	52.6°	55.0°
N2	C5	C4	H51	119.3°	123.9°
N2	C5	C4	H52	120.0°	117.3°
N2	C5	C4	H41	172.3°	173.7°
N2	C5	C4	H42	67.4°	66.6°
N2	C5	H51	H52	119.5°	116.1°
C3	C2	H21	H22	119.4°	118.8°
C2	C3	O2	H31	119.2°	122.7°
C2	C3	O2	H32	120.0°	120.4°
C2	C3	H31	H32	119.5°	120.6°
C2	C3	O2	C4	57.2°	61.8°
H21	C2	C3	O2	70.0°	64.3°
H21	C2	C3	H31	49.3°	174.1°
H21	C2	C3	H32	170.1°	54.9°
H22	C2	C3	O2	169.3°	176.8°
H22	C2	C3	H31	71.5°	55.3°
H22	C2	C3	H32	49.3°	64.0°
O2	C3	H31	H32	119.5°	116.9°
C3	O2	C4	C5	58.6°	62.5°
C3	O2	C4	H41	178.3°	177.4°
C3	O2	C4	H42	61.4°	60.4°
H31	C3	O2	C4	176.4°	61.0°
H32	C3	O2	C4	62.8°	177.8°
O2	C4	C5	H41	119.7°	118.8°
O2	C4	C5	H42	120.0°	121.6°
O2	C4	H41	H42	119.8°	118.1°
O2	C4	C5	H51	171.9°	178.9°
O2	C4	C5	H52	67.4°	62.3°
C5	C4	H41	H42	119.8°	121.9°
C4	C5	H51	H52	119.5°	120.2°
H41	C4	C5	H51	68.4°	62.3°
H41	C4	C5	H52	52.3°	56.5°
H42	C4	C5	H51	51.9°	57.3°
H42	C4	C5	H52	172.6°	176.1°
C7	C6	C14	H6	118.8°	121.0°
C6	C7	O3	N3	178.8°	177.3°
C6	C7	N3	C8	178.7°	177.6°
C6	C7	N3	HN3	1.3°	2.5°
C7	C6	C14	SI1	170.9°	176.8°
C7	C6	C14	H141	54.9°	60.1°
C7	C6	C14	H142	69.0°	55.7°
C14	C6	C7	O3	72.6°	87.4°
C14	C6	C7	N3	108.6°	90.2°
C6	C14	SI1	H141	116.1°	123.8°
C6	C14	SI1	H142	120.0°	122.5°
C6	C14	H141	H142	117.6°	117.9°
C6	C14	SI1	C15	148.4°	56.2°
C6	C14	SI1	C16	29.1°	63.8°
C6	C14	SI1	C17	94.1°	176.2°
H6	C6	C7	O3	170.8°	150.0°
H6	C6	C7	N3	8.0°	32.4°
H6	C6	C14	SI1	52.1°	55.8°
H6	C6	C14	H141	63.9°	178.9°
H6	C6	C14	H142	172.2°	65.3°
O3	C7	N3	C8	0.1°	0.0°
O3	C7	N3	HN3	179.9°	180.0°
C7	N3	C8	HN3	180.0°	180.0°
C7	N3	C8	C9	67.6°	60.0°
C7	N3	C8	C10	53.9°	58.3°
C7	N3	C8	C13	174.4°	178.2°
N3	C8	C9	C10	118.9°	119.3°
N3	C8	C9	C13	121.3°	119.3°
N3	C8	C10	C13	121.7°	122.8°
N3	C8	C9	N4	172.8°	129.5°
N3	C8	C10	C11	59.5°	64.1°
N3	C8	C10	H101	57.6°	173.5°
N3	C8	C10	H102	179.5°	57.4°
N3	C8	C13	C12	56.5°	64.1°
N3	C8	C13	H131	174.2°	57.4°
N3	C8	C13	H132	63.5°	173.6°
HN3	N3	C8	C9	112.4°	120.0°
HN3	N3	C8	C10	126.1°	121.7°
HN3	N3	C8	C13	5.6°	1.8°
C9	C8	C10	C13	117.9°	119.6°
C9	C8	C10	C11	179.9°	178.4°
C9	C8	C10	H101	62.7°	56.0°
C9	C8	C10	H102	60.2°	60.1°
C9	C8	C13	C12	176.6°	178.4°
C9	C8	C13	H131	65.8°	60.1°
C9	C8	C13	H132	56.6°	56.1°
C10	C8	C9	N4	53.9°	111.2°
C8	C10	C11	H101	117.1°	122.7°
C8	C10	C11	H102	120.0°	122.5°
C8	C10	H101	H102	118.3°	118.5°
C8	C10	C11	S1	55.0°	58.8°
C8	C10	C11	H111	64.6°	61.7°
C8	C10	C11	H112	175.0°	177.9°
C10	C8	C13	C12	62.5°	58.7°
C10	C8	C13	H131	55.2°	179.8°
C10	C8	C13	H132	177.5°	63.6°
C13	C8	C9	N4	66.0°	10.2°
C13	C8	C10	C11	62.2°	58.7°
C13	C8	C10	H101	179.4°	63.7°
C13	C8	C10	H102	57.8°	179.8°
C8	C13	C12	S1	56.0°	58.7°
C8	C13	C12	H131	117.7°	122.4°
C8	C13	C12	H132	120.0°	122.6°
C8	C13	C12	H121	63.7°	178.0°
C8	C13	C12	H122	176.0°	61.7°
C8	C13	H131	H132	118.5°	118.3°
C11	C10	H101	H102	118.2°	116.1°
C10	C11	S1	H111	119.7°	122.7°
C10	C11	S1	H112	120.0°	121.3°
C10	C11	H111	H112	119.8°	121.8°
C10	C11	S1	O4	164.0°	165.6°
C10	C11	S1	O5	73.8°	62.0°
C10	C11	S1	C12	44.8°	52.2°
H101	C10	C11	S1	172.2°	63.9°
H101	C10	C11	H111	52.5°	175.6°
H101	C10	C11	H112	67.9°	55.2°
H102	C10	C11	S1	65.0°	178.8°
H102	C10	C11	H111	175.4°	60.8°
H102	C10	C11	H112	55.0°	59.6°
S1	C11	H111	H112	119.7°	115.3°
C11	S1	O4	O5	120.8°	125.3°
C11	S1	O4	C12	118.3°	109.5°
C11	S1	O5	C12	118.0°	110.0°
C11	S1	C12	C13	45.4°	52.2°
C11	S1	C12	H121	74.3°	173.5°
C11	S1	C12	H122	165.4°	70.4°
H111	C11	S1	O4	44.3°	42.9°
H111	C11	S1	O5	166.5°	175.3°
H111	C11	S1	C12	74.9°	70.5°
H112	C11	S1	O4	76.0°	73.1°
H112	C11	S1	O5	46.2°	59.3°
H112	C11	S1	C12	164.8°	173.5°
O4	S1	O5	C12	121.3°	125.0°
O4	S1	C12	C13	164.3°	165.6°
O4	S1	C12	H121	44.5°	73.1°
O4	S1	C12	H122	75.8°	43.0°
O5	S1	C12	C13	73.2°	62.0°
O5	S1	C12	H121	167.0°	59.3°
O5	S1	C12	H122	46.7°	175.3°
S1	C12	C13	H121	119.7°	119.2°
S1	C12	C13	H122	120.0°	120.4°
S1	C12	H121	H122	119.8°	115.6°
S1	C12	C13	H131	61.7°	178.9°
S1	C12	C13	H132	176.0°	63.9°
C13	C12	H121	H122	119.8°	122.3°
C12	C13	H131	H132	118.5°	116.7°
H121	C12	C13	H131	178.6°	59.6°
H121	C12	C13	H132	56.3°	55.3°
H122	C12	C13	H131	58.3°	60.8°
H122	C12	C13	H132	64.0°	175.7°
SI1	C14	H141	H142	117.6°	114.3°
C14	SI1	C15	C16	122.5°	120.0°
C14	SI1	C15	C17	119.6°	120.0°
C14	SI1	C16	C17	123.7°	120.0°
C14	SI1	C15	H151	1.9°	120.7°
C14	SI1	C15	H152	122.0°	119.3°
C14	SI1	C15	H153	118.1°	0.7°
C14	SI1	C16	H161	63.6°	87.0°
C14	SI1	C16	H162	176.4°	32.9°
C14	SI1	C16	H163	56.4°	153.0°
C14	SI1	C17	H171	157.5°	156.0°
C14	SI1	C17	H172	82.5°	36.0°
C14	SI1	C17	H173	37.5°	83.9°
H141	C14	SI1	C15	32.4°	180.0°
H141	C14	SI1	C16	87.0°	59.9°
H141	C14	SI1	C17	149.8°	60.0°
H142	C14	SI1	C15	91.5°	66.3°
H142	C14	SI1	C16	149.1°	173.6°
H142	C14	SI1	C17	25.9°	53.7°
C15	SI1	C16	C17	116.3°	120.0°
SI1	C15	H151	H152	120.0°	122.0°
SI1	C15	H151	H153	120.0°	122.1°
SI1	C15	H152	H153	120.0°	122.0°
C15	SI1	C16	H161	56.4°	33.1°
C15	SI1	C16	H162	63.6°	153.0°
C15	SI1	C16	H163	176.4°	87.0°
C15	SI1	C17	H171	84.1°	84.0°
C15	SI1	C17	H172	35.9°	156.0°
C15	SI1	C17	H173	155.9°	36.1°
C16	SI1	C15	H151	124.4°	0.7°
C16	SI1	C15	H152	115.5°	120.6°
C16	SI1	C15	H153	4.4°	119.4°
SI1	C16	H161	H162	120.0°	122.0°
SI1	C16	H161	H163	120.0°	122.1°
SI1	C16	H162	H163	120.0°	122.1°
C16	SI1	C17	H171	32.5°	36.0°
C16	SI1	C17	H172	152.6°	84.0°
C16	SI1	C17	H173	87.5°	156.0°
C17	SI1	C15	H151	117.7°	119.2°
C17	SI1	C15	H152	2.4°	0.7°
C17	SI1	C15	H153	122.3°	120.7°
C17	SI1	C16	H161	172.7°	153.0°
C17	SI1	C16	H162	52.7°	87.1°
C17	SI1	C16	H163	67.3°	33.0°
SI1	C17	H171	H172	120.0°	122.1°
SI1	C17	H171	H173	120.0°	122.1°
SI1	C17	H172	H173	120.0°	122.0°
H151	C15	H152	H153	120.0°	115.9°
H161	C16	H162	H163	120.0°	115.9°
H171	C17	H172	H173	120.0°	115.9°

Definition date:	2006-01-31
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	2FUD