SD8

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.50Å	1.53Å
C1	N1	doub	1.28Å	1.29Å
C1	N2	sing	1.37Å	1.48Å
C2	S1	sing	1.82Å	1.76Å
C2	H21	sing	1.09Å	1.11Å
C2	H22	sing	1.09Å	1.12Å
C3	C4	doub	1.39Å	1.54Å	Aromatic
C3	C8	sing	1.40Å	1.55Å	Aromatic
C3	S1	sing	1.76Å	1.76Å
C4	C5	sing	1.38Å	1.37Å	Aromatic
C4	H4	sing	1.08Å	1.10Å
C5	C6	doub	1.38Å	1.38Å	Aromatic
C5	H5	sing	1.08Å	1.10Å
C6	C7	sing	1.38Å	1.39Å	Aromatic
C6	H6	sing	1.08Å	1.10Å
C7	C8	doub	1.40Å	1.37Å	Aromatic
C7	H7	sing	1.08Å	1.10Å
C8	N1	sing	1.36Å	1.32Å
C9	C10	sing	1.53Å	1.56Å
C9	N2	sing	1.47Å	1.50Å
C9	H91	sing	1.09Å	1.12Å
C9	H92	sing	1.09Å	1.11Å
C10	N3	sing	1.47Å	1.50Å
C10	H101	sing	1.09Å	1.12Å
C10	H102	sing	1.09Å	1.12Å
C11	C12	sing	1.53Å	1.55Å
C11	N3	sing	1.47Å	1.51Å
C11	H111	sing	1.09Å	1.12Å
C11	H112	sing	1.09Å	1.11Å
C12	N2	sing	1.47Å	1.51Å
C12	H121	sing	1.09Å	1.11Å
C12	H122	sing	1.09Å	1.11Å
C13	N3	sing	1.39Å	1.36Å
C13	N4	doub	1.32Å	1.33Å	Aromatic
C13	S2	sing	1.79Å	1.62Å	Aromatic
C14	C15	doub	1.37Å	1.33Å	Aromatic
C14	S2	sing	1.79Å	1.74Å	Aromatic
C14	H14	sing	1.08Å	1.10Å
C15	C16	sing	1.47Å	1.53Å
C15	N4	sing	1.34Å	1.43Å	Aromatic
C16	O1	doub	1.22Å	1.24Å
C16	O2	sing	1.35Å	1.40Å
C17	C18	sing	1.53Å	1.53Å
C17	O2	sing	1.45Å	1.45Å
C17	H171	sing	1.09Å	1.11Å
C17	H172	sing	1.09Å	1.11Å
C18	H181	sing	1.09Å	1.11Å
C18	H182	sing	1.09Å	1.11Å
C18	H183	sing	1.09Å	1.12Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	N1	120.7°	123.5°
C2	C1	N2	120.1°	118.2°
C1	C2	S1	125.5°	109.1°
C1	C2	H21	106.6°	109.9°
C1	C2	H22	106.6°	109.3°
N1	C1	N2	119.2°	118.3°
C1	N1	C8	129.3°	125.9°
C1	N2	C9	125.4°	121.1°
C1	N2	C12	124.1°	121.1°
S1	C2	H21	106.5°	109.5°
S1	C2	H22	106.6°	109.5°
C2	S1	C3	99.5°	99.1°
H21	C2	H22	103.0°	109.5°
C4	C3	C8	114.1°	120.3°
C4	C3	S1	123.1°	120.1°
C3	C4	C5	119.3°	120.0°
C3	C4	H4	126.0°	120.0°
C8	C3	S1	122.7°	119.7°
C3	C8	C7	119.7°	119.0°
C3	C8	N1	122.0°	121.7°
C5	C4	H4	114.7°	120.0°
C4	C5	C6	122.2°	120.1°
C4	C5	H5	118.5°	120.0°
C6	C5	H5	119.3°	119.9°
C5	C6	C7	123.1°	120.4°
C5	C6	H6	118.4°	119.8°
C7	C6	H6	118.5°	119.8°
C6	C7	C8	121.3°	120.2°
C6	C7	H7	119.8°	119.9°
C8	C7	H7	118.9°	119.9°
C7	C8	N1	117.8°	119.3°
C10	C9	N2	113.3°	108.4°
C10	C9	H91	110.8°	109.7°
C10	C9	H92	110.8°	109.7°
C9	C10	N3	113.6°	109.5°
C9	C10	H101	110.7°	109.4°
C9	C10	H102	110.6°	109.4°
N2	C9	H91	110.8°	109.6°
N2	C9	H92	110.8°	109.7°
C9	N2	C12	110.5°	117.8°
H91	C9	H92	99.5°	109.7°
N3	C10	H101	110.7°	109.5°
N3	C10	H102	110.7°	109.5°
C10	N3	C11	115.1°	107.4°
C10	N3	C13	120.4°	106.7°
H101	C10	H102	99.6°	109.5°
C12	C11	N3	112.7°	109.6°
C12	C11	H111	111.0°	109.5°
C12	C11	H112	111.0°	109.5°
C11	C12	N2	113.2°	108.4°
C11	C12	H121	110.9°	109.7°
C11	C12	H122	110.9°	109.7°
N3	C11	H111	111.0°	109.5°
N3	C11	H112	111.0°	109.5°
C11	N3	C13	123.8°	106.7°
H111	C11	H112	99.4°	109.4°
N2	C12	H121	110.8°	109.6°
N2	C12	H122	110.8°	109.7°
H121	C12	H122	99.5°	109.7°
N3	C13	N4	123.0°	129.1°
N3	C13	S2	124.5°	129.2°
N4	C13	S2	111.9°	101.7°
C13	N4	C15	112.9°	121.2°
C13	S2	C14	93.1°	97.4°
C15	C14	S2	109.2°	100.7°
C15	C14	H14	114.8°	129.6°
C14	C15	C16	126.9°	120.5°
C14	C15	N4	110.7°	119.0°
S2	C14	H14	136.0°	129.6°
C16	C15	N4	121.8°	120.5°
C15	C16	O1	123.1°	120.0°
C15	C16	O2	112.3°	120.0°
O1	C16	O2	124.6°	119.9°
C16	O2	C17	119.6°	120.0°
C18	C17	O2	110.4°	109.4°
C18	C17	H171	111.9°	109.4°
C18	C17	H172	111.9°	109.5°
C17	C18	H181	110.4°	109.4°
C17	C18	H182	111.9°	109.5°
C17	C18	H183	111.8°	109.5°
O2	C17	H171	111.8°	109.5°
O2	C17	H172	111.8°	109.5°
H171	C17	H172	98.5°	109.5°
H181	C18	H182	111.9°	109.4°
H181	C18	H183	111.9°	109.5°
H182	C18	H183	98.6°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	N1	N2	179.3°	179.7°
C1	C2	S1	H21	125.3°	120.3°
C1	C2	S1	H22	125.3°	119.6°
C1	C2	H21	H22	112.0°	120.1°
C1	C2	S1	C3	1.0°	46.5°
C2	C1	N1	C8	5.6°	0.0°
C2	C1	N2	C9	39.3°	5.5°
C2	C1	N2	C12	140.3°	174.6°
N1	C1	C2	S1	2.4°	37.9°
N1	C1	C2	H21	127.6°	82.2°
N1	C1	C2	H22	122.9°	157.6°
C1	N1	C8	C3	7.2°	22.8°
C1	N1	C8	C7	179.3°	157.2°
N1	C1	N2	C9	139.9°	174.3°
N1	C1	N2	C12	40.5°	5.7°
N2	C1	C2	S1	178.4°	142.4°
N2	C1	C2	H21	53.1°	97.6°
N2	C1	C2	H22	56.3°	22.7°
N2	C1	N1	C8	175.1°	179.7°
C1	N2	C9	C10	125.8°	130.9°
C1	N2	C9	C12	179.7°	179.9°
C1	N2	C9	H91	0.5°	11.2°
C1	N2	C9	H92	108.9°	109.3°
C1	N2	C12	C11	124.5°	130.9°
C1	N2	C12	H121	110.2°	11.2°
C1	N2	C12	H122	0.8°	109.3°
S1	C2	H21	H22	111.9°	120.1°
C2	S1	C3	C4	179.9°	148.4°
C2	S1	C3	C8	2.3°	31.5°
H21	C2	S1	C3	126.3°	73.8°
H22	C2	S1	C3	124.3°	166.1°
C4	C3	C8	S1	177.8°	179.9°
C3	C4	C5	H4	180.0°	179.9°
C3	C4	C5	C6	0.0°	0.0°
C3	C4	C5	H5	179.9°	180.0°
C4	C3	C8	C7	4.9°	0.2°
C4	C3	C8	N1	176.9°	179.9°
C8	C3	C4	C5	2.3°	0.1°
C8	C3	C4	H4	177.7°	179.8°
C3	C8	C7	C6	5.2°	0.1°
C3	C8	C7	N1	172.3°	179.9°
C3	C8	C7	H7	174.8°	180.0°
S1	C3	C4	C5	179.8°	179.8°
S1	C3	C4	H4	0.1°	0.3°
S1	C3	C8	C7	177.3°	179.7°
S1	C3	C8	N1	5.3°	0.2°
C4	C5	C6	H5	180.0°	180.0°
C4	C5	C6	C7	0.0°	0.1°
C4	C5	C6	H6	180.0°	180.0°
H4	C4	C5	C6	180.0°	179.9°
H4	C4	C5	H5	0.0°	0.1°
C5	C6	C7	H6	180.0°	179.9°
C5	C6	C7	C8	2.7°	0.1°
C5	C6	C7	H7	177.2°	179.9°
H5	C5	C6	C7	180.0°	179.9°
H5	C5	C6	H6	0.0°	0.0°
C6	C7	C8	H7	180.0°	180.0°
C6	C7	C8	N1	177.5°	180.0°
H6	C6	C7	C8	177.3°	180.0°
H6	C6	C7	H7	2.8°	0.0°
H7	C7	C8	N1	2.4°	0.0°
C10	C9	N2	H91	125.3°	119.7°
C10	C9	N2	H92	125.3°	119.8°
C10	C9	H91	H92	116.7°	120.5°
C9	C10	N3	H101	125.3°	120.0°
C9	C10	N3	H102	125.2°	120.0°
C9	C10	H101	H102	116.5°	119.9°
C9	C10	N3	C11	43.9°	66.9°
C10	C9	N2	C12	53.9°	49.0°
C9	C10	N3	C13	145.0°	179.0°
N2	C9	H91	H92	116.7°	120.5°
N2	C9	C10	N3	48.7°	56.0°
N2	C9	C10	H101	174.0°	64.0°
N2	C9	C10	H102	76.6°	176.0°
C9	N2	C12	C11	55.2°	49.0°
C9	N2	C12	H121	70.1°	168.7°
C9	N2	C12	H122	179.6°	70.8°
H91	C9	C10	N3	174.0°	175.6°
H91	C9	C10	H101	60.7°	55.7°
H91	C9	C10	H102	48.7°	64.3°
H91	C9	N2	C12	179.2°	168.7°
H92	C9	C10	N3	76.6°	63.8°
H92	C9	C10	H101	48.7°	176.2°
H92	C9	C10	H102	158.1°	56.2°
H92	C9	N2	C12	71.4°	70.8°
N3	C10	H101	H102	116.6°	120.0°
C10	N3	C11	C12	44.7°	66.9°
C10	N3	C11	C13	170.7°	114.1°
C10	N3	C11	H111	80.5°	173.1°
C10	N3	C11	H112	170.0°	53.1°
C10	N3	C13	N4	155.6°	179.7°
C10	N3	C13	S2	14.6°	0.1°
H101	C10	N3	C11	169.2°	53.1°
H101	C10	N3	C13	19.7°	61.1°
H102	C10	N3	C11	81.3°	173.1°
H102	C10	N3	C13	89.7°	59.0°
C12	C11	N3	H111	125.2°	120.0°
C12	C11	N3	H112	125.3°	120.0°
C12	C11	H111	H112	116.9°	120.0°
C11	C12	N2	H121	125.3°	119.7°
C11	C12	N2	H122	125.2°	119.8°
C11	C12	H121	H122	116.8°	120.5°
C12	C11	N3	C13	144.5°	179.0°
N3	C11	H111	H112	116.9°	120.0°
N3	C11	C12	N2	50.6°	56.0°
N3	C11	C12	H121	74.6°	175.7°
N3	C11	C12	H122	175.8°	63.8°
C11	N3	C13	N4	14.7°	65.7°
C11	N3	C13	S2	175.2°	114.5°
H111	C11	C12	N2	74.6°	176.0°
H111	C11	C12	H121	160.2°	64.3°
H111	C11	C12	H122	50.6°	56.3°
H111	C11	N3	C13	90.2°	59.0°
H112	C11	C12	N2	175.9°	64.0°
H112	C11	C12	H121	50.7°	55.7°
H112	C11	C12	H122	58.9°	176.2°
H112	C11	N3	C13	19.3°	61.0°
N2	C12	H121	H122	116.6°	120.5°
N3	C13	N4	S2	171.2°	179.9°
N3	C13	S2	C14	179.9°	179.9°
N3	C13	N4	C15	173.3°	179.7°
C13	N4	C15	C14	15.4°	0.5°
N4	C13	S2	C14	9.0°	0.2°
C13	N4	C15	C16	172.3°	179.8°
C13	S2	C14	C15	0.0°	0.0°
C13	S2	C14	H14	180.0°	179.9°
S2	C13	N4	C15	15.4°	0.4°
C15	C14	S2	H14	180.0°	179.9°
C14	C15	C16	N4	171.0°	179.7°
C14	C15	C16	O1	179.7°	0.1°
C14	C15	C16	O2	0.2°	180.0°
S2	C14	C15	C16	180.0°	180.0°
S2	C14	C15	N4	8.2°	0.3°
H14	C14	C15	C16	0.0°	0.1°
H14	C14	C15	N4	171.8°	179.8°
C15	C16	O1	O2	179.9°	179.9°
C15	C16	O2	C17	179.1°	180.0°
N4	C15	C16	O1	8.7°	179.8°
N4	C15	C16	O2	171.2°	0.3°
O1	C16	O2	C17	1.0°	0.1°
C16	O2	C17	C18	111.5°	179.9°
C16	O2	C17	H171	13.8°	60.1°
C16	O2	C17	H172	123.3°	60.0°
C18	C17	O2	H171	125.3°	120.0°
C18	C17	O2	H172	125.3°	120.0°
C18	C17	H171	H172	117.8°	120.0°
C17	C18	H181	H182	125.3°	119.9°
C17	C18	H181	H183	125.2°	120.0°
C17	C18	H182	H183	117.7°	120.0°
O2	C17	H171	H172	117.7°	120.1°
O2	C17	C18	H181	180.0°	180.0°
O2	C17	C18	H182	54.7°	60.0°
O2	C17	C18	H183	54.8°	60.0°
H171	C17	C18	H181	54.8°	60.0°
H171	C17	C18	H182	70.5°	60.0°
H171	C17	C18	H183	180.0°	180.0°
H172	C17	C18	H181	54.7°	60.1°
H172	C17	C18	H182	180.0°	180.0°
H172	C17	C18	H183	70.5°	60.0°
H181	C18	H182	H183	117.8°	120.0°

Definition date:	1999-07-08
Last modified:	2020-06-17
Release status:	REL
Processing site:	RCSB