SH1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.51Å
C1	S1	sing	1.81Å	1.80Å
C1	H1C1	sing	1.09Å	1.11Å
C1	H1C2	sing	1.09Å	1.11Å
C2	C3	sing	1.51Å	1.53Å
C2	H2C1	sing	1.09Å	1.12Å
C2	H2C2	sing	1.09Å	1.11Å
C3	C4	doub	1.38Å	1.40Å	Aromatic
C3	C5	sing	1.38Å	1.40Å	Aromatic
C4	C6	sing	1.38Å	1.39Å	Aromatic
C4	H4	sing	1.08Å	1.10Å
C5	C7	doub	1.38Å	1.38Å	Aromatic
C5	H5	sing	1.08Å	1.10Å
C6	C8	doub	1.38Å	1.39Å	Aromatic
C6	H6	sing	1.08Å	1.10Å
C7	C8	sing	1.38Å	1.39Å	Aromatic
C7	H7	sing	1.08Å	1.10Å
C8	H8	sing	1.08Å	1.10Å
S1	O1	doub	1.42Å	1.76Å
S1	O2	doub	1.42Å	1.77Å
S1	N1	sing	1.66Å	1.75Å
N1	C9	sing	1.46Å	1.43Å
N1	H1	sing	0.97Å	1.02Å
C9	C10	sing	1.53Å	1.52Å
C9	C11	sing	1.51Å	1.52Å
C9	H9	sing	1.09Å	1.12Å
C10	O3	sing	1.43Å	1.42Å
C10	H101	sing	1.09Å	1.12Å
C10	H102	sing	1.09Å	1.12Å
O3	H3	sing	0.97Å	0.95Å
C11	O4	doub	1.21Å	1.24Å
C11	N2	sing	1.35Å	1.33Å
N2	C12	sing	1.47Å	1.44Å
N2	H2	sing	0.97Å	1.02Å
C12	C13	sing	1.53Å	1.51Å
C12	C14	sing	1.51Å	1.53Å
C12	H12	sing	1.09Å	1.12Å
C13	H131	sing	1.09Å	1.12Å
C13	H132	sing	1.09Å	1.12Å
C13	H133	sing	1.09Å	1.11Å
C14	O5	doub	1.21Å	1.26Å
C14	N3	sing	1.35Å	1.34Å
N3	C15	sing	1.47Å	1.45Å
N3	HA	sing	0.97Å	1.02Å
C15	C16	sing	1.53Å	1.52Å
C15	C20	sing	1.53Å	1.53Å
C15	H15	sing	1.09Å	1.11Å
C16	C17	sing	1.53Å	1.51Å
C16	H161	sing	1.09Å	1.11Å
C16	H162	sing	1.09Å	1.12Å
C17	C18	sing	1.53Å	1.50Å
C17	H171	sing	1.09Å	1.12Å
C17	H172	sing	1.09Å	1.12Å
C18	N4	sing	1.46Å	1.44Å
C18	H181	sing	1.09Å	1.11Å
C18	H182	sing	1.09Å	1.12Å
N4	C19	doub	1.30Å	1.33Å
C19	N5	sing	1.37Å	1.34Å
C19	N6	sing	1.37Å	1.33Å
N5	H5N1	sing	0.97Å	1.02Å
N5	H5N2	sing	0.97Å	1.02Å
N6	H6N1	sing	0.97Å	1.02Å
N6	H6N2	sing	0.97Å	1.02Å
C20	O6	sing	1.43Å	1.43Å
C20	H201	sing	1.09Å	1.11Å
C20	H202	sing	1.09Å	1.11Å
O6	HB	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	S1	113.7°	109.4°
C2	C1	H1C1	110.7°	109.5°
C2	C1	H1C2	110.7°	109.4°
C1	C2	C3	113.3°	109.4°
C1	C2	H2C1	110.8°	109.6°
C1	C2	H2C2	110.8°	109.5°
S1	C1	H1C1	110.7°	109.5°
S1	C1	H1C2	110.6°	109.4°
C1	S1	O1	119.0°	111.6°
C1	S1	O2	110.5°	111.6°
C1	S1	N1	105.6°	103.2°
H1C1	C1	H1C2	99.6°	109.5°
C3	C2	H2C1	110.8°	109.5°
C3	C2	H2C2	110.8°	109.4°
C2	C3	C4	120.4°	120.0°
C2	C3	C5	119.4°	120.0°
H2C1	C2	H2C2	99.5°	109.5°
C4	C3	C5	120.2°	120.0°
C3	C4	C6	120.0°	120.0°
C3	C4	H4	120.0°	120.0°
C3	C5	C7	119.0°	120.0°
C3	C5	H5	120.5°	120.0°
C6	C4	H4	120.0°	120.0°
C4	C6	C8	119.6°	120.0°
C4	C6	H6	120.2°	120.0°
C7	C5	H5	120.5°	120.0°
C5	C7	C8	121.0°	120.0°
C5	C7	H7	119.5°	120.0°
C8	C6	H6	120.2°	120.0°
C6	C8	C7	120.1°	120.0°
C6	C8	H8	119.9°	120.0°
C8	C7	H7	119.5°	120.0°
C7	C8	H8	120.0°	120.0°
O1	S1	O2	106.0°	122.1°
O1	S1	N1	104.8°	102.8°
O2	S1	N1	110.8°	102.8°
S1	N1	C9	116.0°	120.0°
S1	N1	H1	122.0°	120.0°
C9	N1	H1	122.0°	120.0°
N1	C9	C10	102.0°	109.4°
N1	C9	C11	106.6°	109.5°
N1	C9	H9	110.9°	109.4°
C10	C9	C11	115.1°	109.5°
C10	C9	H9	110.9°	109.5°
C9	C10	O3	107.2°	109.5°
C9	C10	H101	113.1°	109.5°
C9	C10	H102	113.1°	109.4°
C11	C9	H9	110.9°	109.5°
C9	C11	O4	120.5°	120.0°
C9	C11	N2	116.4°	119.9°
O3	C10	H101	113.0°	109.4°
O3	C10	H102	113.1°	109.5°
C10	O3	H3	107.2°	106.8°
H101	C10	H102	97.4°	109.5°
O4	C11	N2	123.2°	120.0°
C11	N2	C12	122.7°	119.9°
C11	N2	H2	118.6°	120.0°
C12	N2	H2	118.6°	120.1°
N2	C12	C13	107.6°	109.5°
N2	C12	C14	109.4°	109.4°
N2	C12	H12	109.2°	109.5°
C13	C12	C14	112.1°	109.5°
C13	C12	H12	109.2°	109.5°
C12	C13	H131	107.7°	109.5°
C12	C13	H132	112.9°	109.5°
C12	C13	H133	112.9°	109.5°
C14	C12	H12	109.2°	109.5°
C12	C14	O5	122.9°	120.0°
C12	C14	N3	112.6°	120.0°
H131	C13	H132	112.9°	109.5°
H131	C13	H133	112.9°	109.5°
H132	C13	H133	97.6°	109.4°
O5	C14	N3	124.5°	120.0°
C14	N3	C15	119.8°	120.0°
C14	N3	HA	120.1°	120.1°
C15	N3	HA	120.1°	120.0°
N3	C15	C16	113.3°	109.5°
N3	C15	C20	109.6°	109.5°
N3	C15	H15	107.6°	109.4°
C16	C15	C20	111.0°	109.5°
C16	C15	H15	107.6°	109.5°
C15	C16	C17	110.8°	109.5°
C15	C16	H161	111.7°	109.4°
C15	C16	H162	111.7°	109.5°
C20	C15	H15	107.6°	109.5°
C15	C20	O6	112.4°	109.5°
C15	C20	H201	111.1°	109.5°
C15	C20	H202	111.1°	109.4°
C17	C16	H161	111.7°	109.5°
C17	C16	H162	111.7°	109.4°
C16	C17	C18	107.9°	109.5°
C16	C17	H171	112.8°	109.5°
C16	C17	H172	112.8°	109.5°
H161	C16	H162	98.7°	109.5°
C18	C17	H171	112.7°	109.5°
C18	C17	H172	112.8°	109.4°
C17	C18	N4	106.8°	109.5°
C17	C18	H181	113.2°	109.5°
C17	C18	H182	113.2°	109.5°
H171	C17	H172	97.7°	109.5°
N4	C18	H181	113.2°	109.5°
N4	C18	H182	113.2°	109.4°
C18	N4	C19	123.2°	120.0°
H181	C18	H182	97.3°	109.4°
N4	C19	N5	122.0°	120.0°
N4	C19	N6	117.7°	120.0°
N5	C19	N6	120.4°	120.0°
C19	N5	H5N1	121.9°	120.0°
C19	N5	H5N2	120.4°	120.0°
C19	N6	H6N1	117.7°	120.0°
C19	N6	H6N2	120.4°	120.0°
H5N1	N5	H5N2	117.7°	120.0°
H6N1	N6	H6N2	121.9°	120.0°
O6	C20	H201	111.1°	109.5°
O6	C20	H202	111.1°	109.4°
C20	O6	HB	112.4°	106.8°
H201	C20	H202	99.2°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	S1	H1C1	125.3°	120.0°
C2	C1	S1	H1C2	125.3°	119.9°
C2	C1	H1C1	H1C2	116.5°	120.0°
C1	C2	C3	H2C1	125.3°	120.1°
C1	C2	C3	H2C2	125.3°	119.9°
C1	C2	H2C1	H2C2	116.7°	120.0°
C1	C2	C3	C4	71.7°	90.1°
C1	C2	C3	C5	108.5°	90.2°
C2	C1	S1	O1	75.4°	70.2°
C2	C1	S1	O2	47.5°	70.3°
C2	C1	S1	N1	167.4°	179.9°
S1	C1	H1C1	H1C2	116.5°	120.0°
S1	C1	C2	C3	89.5°	180.0°
S1	C1	C2	H2C1	35.8°	60.0°
S1	C1	C2	H2C2	145.3°	60.1°
C1	S1	O1	O2	125.1°	135.8°
C1	S1	O1	N1	117.7°	110.0°
C1	S1	O2	N1	116.7°	110.0°
C1	S1	N1	C9	74.7°	60.0°
C1	S1	N1	H1	105.2°	120.0°
H1C1	C1	C2	C3	35.8°	60.0°
H1C1	C1	C2	H2C1	161.1°	180.0°
H1C1	C1	C2	H2C2	89.4°	59.9°
H1C1	C1	S1	O1	49.9°	169.8°
H1C1	C1	S1	O2	172.7°	49.7°
H1C1	C1	S1	N1	67.4°	60.0°
H1C2	C1	C2	C3	145.3°	60.1°
H1C2	C1	C2	H2C1	89.4°	59.9°
H1C2	C1	C2	H2C2	20.1°	180.0°
H1C2	C1	S1	O1	159.3°	49.7°
H1C2	C1	S1	O2	77.8°	169.7°
H1C2	C1	S1	N1	42.1°	60.0°
C3	C2	H2C1	H2C2	116.7°	120.0°
C2	C3	C4	C5	179.8°	179.7°
C2	C3	C4	C6	176.0°	180.0°
C2	C3	C4	H4	4.1°	0.1°
C2	C3	C5	C7	175.7°	179.8°
C2	C3	C5	H5	4.3°	0.2°
H2C1	C2	C3	C4	163.0°	30.0°
H2C1	C2	C3	C5	16.8°	149.7°
H2C2	C2	C3	C4	53.5°	150.0°
H2C2	C2	C3	C5	126.3°	29.7°
C3	C4	C6	H4	180.0°	179.9°
C4	C3	C5	C7	4.1°	0.4°
C4	C3	C5	H5	175.9°	180.0°
C3	C4	C6	C8	0.8°	0.0°
C3	C4	C6	H6	179.2°	180.0°
C5	C3	C4	C6	3.8°	0.2°
C5	C3	C4	H4	176.2°	179.7°
C3	C5	C7	H5	180.0°	179.6°
C3	C5	C7	C8	1.5°	0.4°
C3	C5	C7	H7	178.6°	179.8°
C4	C6	C8	H6	180.0°	180.0°
C4	C6	C8	C7	1.8°	0.0°
C4	C6	C8	H8	178.2°	179.9°
H4	C4	C6	C8	179.1°	179.9°
H4	C4	C6	H6	0.8°	0.1°
C5	C7	C8	C6	1.5°	0.2°
C5	C7	C8	H7	180.0°	179.8°
C5	C7	C8	H8	178.5°	179.9°
H5	C5	C7	C8	178.5°	180.0°
H5	C5	C7	H7	1.4°	0.2°
C6	C8	C7	H8	180.0°	179.9°
C6	C8	C7	H7	178.5°	180.0°
H6	C6	C8	C7	178.2°	180.0°
H6	C6	C8	H8	1.8°	0.1°
H7	C7	C8	H8	1.5°	0.1°
O1	S1	O2	N1	113.1°	114.3°
O1	S1	N1	C9	158.8°	176.2°
O1	S1	N1	H1	21.2°	3.8°
O2	S1	N1	C9	44.9°	56.2°
O2	S1	N1	H1	135.1°	123.8°
S1	N1	C9	H1	180.0°	180.0°
S1	N1	C9	C10	114.5°	120.0°
S1	N1	C9	C11	124.5°	120.0°
S1	N1	C9	H9	3.6°	0.0°
N1	C9	C10	C11	115.0°	120.0°
N1	C9	C10	H9	118.2°	120.0°
N1	C9	C11	H9	120.8°	120.0°
N1	C9	C10	O3	53.1°	60.0°
N1	C9	C10	H101	178.3°	60.0°
N1	C9	C10	H102	72.2°	180.0°
N1	C9	C11	O4	14.7°	0.0°
N1	C9	C11	N2	165.4°	180.0°
H1	N1	C9	C10	65.5°	60.0°
H1	N1	C9	C11	55.5°	60.0°
H1	N1	C9	H9	176.3°	180.0°
C10	C9	C11	H9	126.9°	120.1°
C9	C10	O3	H101	125.3°	120.0°
C9	C10	O3	H102	125.3°	120.0°
C9	C10	H101	H102	119.0°	120.0°
C9	C10	O3	H3	180.0°	180.0°
C10	C9	C11	O4	97.6°	120.0°
C10	C9	C11	N2	82.4°	60.0°
C11	C9	C10	O3	61.9°	60.0°
C11	C9	C10	H101	63.3°	180.0°
C11	C9	C10	H102	172.8°	60.1°
C9	C11	O4	N2	179.9°	180.0°
C9	C11	N2	C12	177.4°	180.0°
C9	C11	N2	H2	2.7°	0.0°
H9	C9	C10	O3	171.2°	179.9°
H9	C9	C10	H101	63.6°	60.0°
H9	C9	C10	H102	45.9°	60.0°
H9	C9	C11	O4	135.6°	120.0°
H9	C9	C11	N2	44.5°	60.0°
O3	C10	H101	H102	119.0°	120.0°
H101	C10	O3	H3	54.8°	60.0°
H102	C10	O3	H3	54.7°	60.0°
O4	C11	N2	C12	2.6°	0.0°
O4	C11	N2	H2	177.4°	180.0°
C11	N2	C12	H2	180.0°	180.0°
C11	N2	C12	C13	172.7°	90.0°
C11	N2	C12	C14	65.3°	150.0°
C11	N2	C12	H12	54.2°	30.0°
N2	C12	C13	C14	120.3°	119.9°
N2	C12	C13	H12	118.5°	120.0°
N2	C12	C14	H12	119.5°	120.0°
N2	C12	C13	H131	180.0°	59.9°
N2	C12	C13	H132	54.7°	180.0°
N2	C12	C13	H133	54.7°	60.1°
N2	C12	C14	O5	39.4°	0.0°
N2	C12	C14	N3	140.4°	180.0°
H2	N2	C12	C13	7.3°	90.0°
H2	N2	C12	C14	114.7°	30.0°
H2	N2	C12	H12	125.8°	150.0°
C13	C12	C14	H12	121.2°	120.1°
C12	C13	H131	H132	125.3°	120.1°
C12	C13	H131	H133	125.3°	120.0°
C12	C13	H132	H133	118.8°	120.0°
C13	C12	C14	O5	79.9°	120.0°
C13	C12	C14	N3	100.3°	60.1°
C14	C12	C13	H131	59.7°	60.0°
C14	C12	C13	H132	65.6°	60.1°
C14	C12	C13	H133	175.1°	180.0°
C12	C14	O5	N3	179.8°	179.9°
C12	C14	N3	C15	175.5°	180.0°
C12	C14	N3	HA	4.5°	0.1°
H12	C12	C13	H131	61.5°	179.9°
H12	C12	C13	H132	173.2°	60.0°
H12	C12	C13	H133	63.8°	59.9°
H12	C12	C14	O5	159.0°	119.9°
H12	C12	C14	N3	20.9°	60.0°
H131	C13	H132	H133	118.8°	120.0°
O5	C14	N3	C15	4.7°	0.1°
O5	C14	N3	HA	175.4°	180.0°
C14	N3	C15	HA	180.0°	179.9°
C14	N3	C15	C16	133.7°	150.0°
C14	N3	C15	C20	101.7°	89.9°
C14	N3	C15	H15	15.0°	30.0°
N3	C15	C16	C20	123.8°	120.0°
N3	C15	C16	H15	118.8°	120.0°
N3	C15	C20	H15	116.7°	119.9°
N3	C15	C16	C17	59.2°	60.0°
N3	C15	C16	H161	175.5°	60.0°
N3	C15	C16	H162	66.1°	180.0°
N3	C15	C20	O6	46.6°	60.0°
N3	C15	C20	H201	78.6°	60.0°
N3	C15	C20	H202	171.9°	180.0°
HA	N3	C15	C16	46.3°	30.0°
HA	N3	C15	C20	78.3°	90.0°
HA	N3	C15	H15	165.1°	150.0°
C16	C15	C20	H15	117.4°	120.0°
C15	C16	C17	H161	125.3°	120.0°
C15	C16	C17	H162	125.3°	120.0°
C15	C16	H161	H162	117.6°	120.0°
C15	C16	C17	C18	174.1°	180.0°
C15	C16	C17	H171	60.6°	60.0°
C15	C16	C17	H172	48.9°	60.0°
C16	C15	C20	O6	172.5°	60.0°
C16	C15	C20	H201	47.3°	180.0°
C16	C15	C20	H202	62.2°	60.0°
C20	C15	C16	C17	177.0°	180.0°
C20	C15	C16	H161	51.7°	60.0°
C20	C15	C16	H162	57.7°	60.0°
C15	C20	O6	H201	125.3°	120.0°
C15	C20	O6	H202	125.3°	119.9°
C15	C20	H201	H202	117.0°	120.0°
C15	C20	O6	HB	180.0°	180.0°
H15	C15	C16	C17	59.6°	60.0°
H15	C15	C16	H161	65.7°	179.9°
H15	C15	C16	H162	175.1°	60.0°
H15	C15	C20	O6	70.1°	180.0°
H15	C15	C20	H201	164.7°	59.9°
H15	C15	C20	H202	55.2°	60.1°
C17	C16	H161	H162	117.6°	120.0°
C16	C17	C18	H171	125.3°	120.0°
C16	C17	C18	H172	125.3°	120.0°
C16	C17	H171	H172	118.7°	120.0°
C16	C17	C18	N4	175.8°	180.0°
C16	C17	C18	H181	50.5°	60.0°
C16	C17	C18	H182	59.0°	60.0°
H161	C16	C17	C18	48.9°	60.0°
H161	C16	C17	H171	174.1°	180.0°
H161	C16	C17	H172	76.4°	59.9°
H162	C16	C17	C18	60.6°	60.0°
H162	C16	C17	H171	64.6°	60.0°
H162	C16	C17	H172	174.1°	180.0°
C18	C17	H171	H172	118.7°	120.0°
C17	C18	N4	H181	125.2°	120.1°
C17	C18	N4	H182	125.3°	120.0°
C17	C18	H181	H182	119.2°	120.0°
C17	C18	N4	C19	169.7°	116.9°
H171	C17	C18	N4	59.0°	60.0°
H171	C17	C18	H181	175.8°	180.0°
H171	C17	C18	H182	66.3°	60.0°
H172	C17	C18	N4	50.5°	60.1°
H172	C17	C18	H181	74.7°	60.0°
H172	C17	C18	H182	175.7°	180.0°
N4	C18	H181	H182	119.1°	119.9°
C18	N4	C19	N5	0.3°	173.2°
C18	N4	C19	N6	179.9°	6.9°
H181	C18	N4	C19	65.1°	3.2°
H182	C18	N4	C19	44.4°	123.1°
N4	C19	N5	N6	179.9°	179.9°
N4	C19	N5	H5N1	180.0°	179.9°
N4	C19	N5	H5N2	0.1°	0.1°
N4	C19	N6	H6N1	180.0°	170.4°
N4	C19	N6	H6N2	0.2°	9.6°
C19	N5	H5N1	H5N2	179.9°	180.0°
N5	C19	N6	H6N1	0.1°	9.7°
N5	C19	N6	H6N2	180.0°	170.3°
N6	C19	N5	H5N1	0.1°	0.0°
N6	C19	N5	H5N2	180.0°	180.0°
C19	N6	H6N1	H6N2	179.9°	180.0°
O6	C20	H201	H202	117.0°	120.0°
H201	C20	O6	HB	54.7°	60.0°
H202	C20	O6	HB	54.8°	60.1°

Definition date:	2004-06-15
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI