48K

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S	N2	sing	1.66Å	1.62Å
S	O1	doub	1.42Å	1.43Å
C1	N1	sing	1.47Å	1.49Å
N1	C2	sing	1.47Å	1.49Å
N1	C3	sing	1.47Å	1.50Å
C2	H2A	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
N2	HN2	sing	0.97Å	1.00Å
O2	S	doub	1.42Å	1.43Å
C3	C4	sing	1.53Å	1.52Å
N3	C9	sing	1.36Å	1.32Å
O3	C11	doub	1.22Å	1.24Å
C4	N2	sing	1.47Å	1.47Å
C4	H4A	sing	1.09Å	1.10Å
C4	H4	sing	1.09Å	1.10Å
N4	C12	sing	1.39Å	1.41Å
C5	S	sing	1.76Å	1.75Å
C5	C19	sing	1.38Å	1.38Å	Aromatic
C6	C5	doub	1.38Å	1.38Å	Aromatic
C6	C7	sing	1.38Å	1.38Å	Aromatic
C7	C8	doub	1.39Å	1.39Å	Aromatic
C8	N3	sing	1.40Å	1.41Å
C8	C18	sing	1.39Å	1.39Å	Aromatic
C9	C10	doub	1.37Å	1.37Å
C9	H9	sing	1.08Å	1.08Å
C10	C17	sing	1.48Å	1.44Å
C11	N4	sing	1.34Å	1.35Å
C11	C10	sing	1.47Å	1.51Å
C12	C17	doub	1.40Å	1.41Å	Aromatic
C12	C13	sing	1.39Å	1.38Å	Aromatic
C13	C14	doub	1.38Å	1.39Å	Aromatic
C14	C15	sing	1.38Å	1.40Å	Aromatic
C14	H14	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
C16	C15	doub	1.38Å	1.39Å	Aromatic
C16	H16	sing	1.08Å	1.08Å
C17	C16	sing	1.39Å	1.39Å	Aromatic
C18	C19	doub	1.38Å	1.38Å	Aromatic
C18	H18	sing	1.08Å	1.08Å
C19	H19	sing	1.08Å	1.08Å
HN4	N4	sing	0.97Å	1.00Å
H1	C1	sing	1.09Å	1.10Å
H1A	C1	sing	1.09Å	1.10Å
H1B	C1	sing	1.09Å	1.10Å
H2B	C2	sing	1.09Å	1.10Å
H3	C3	sing	1.09Å	1.10Å
H3A	C3	sing	1.09Å	1.10Å
H6	C6	sing	1.08Å	1.08Å
H7	C7	sing	1.08Å	1.08Å
HN3	N3	sing	0.97Å	1.00Å
H13	C13	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N2	S	O1	106.9°	106.4°
S	N2	HN2	105.1°	120.0°
N2	S	O2	107.3°	106.4°
S	N2	C4	123.4°	120.0°
N2	S	C5	107.9°	107.2°
O1	S	O2	119.2°	123.2°
O1	S	C5	106.9°	106.4°
C1	N1	C2	110.4°	111.1°
C1	N1	C3	111.7°	111.0°
N1	C1	H1	109.5°	109.5°
N1	C1	H1A	109.5°	109.4°
N1	C1	H1B	109.5°	109.5°
C2	N1	C3	112.1°	111.0°
N1	C2	H2A	109.5°	109.5°
N1	C2	H2	109.5°	109.5°
N1	C2	H2B	109.4°	109.5°
N1	C3	C4	113.8°	109.5°
N1	C3	H3	108.1°	109.5°
N1	C3	H3A	108.1°	109.5°
H2A	C2	H2	109.5°	109.5°
H2A	C2	H2B	109.4°	109.4°
H2	C2	H2B	109.5°	109.5°
HN2	N2	C4	105.1°	120.0°
O2	S	C5	108.2°	106.4°
C3	C4	N2	114.7°	109.5°
C3	C4	H4A	107.7°	109.5°
C3	C4	H4	107.7°	109.4°
C4	C3	H3	108.0°	109.4°
C4	C3	H3A	108.1°	109.4°
C9	N3	C8	125.8°	120.0°
N3	C9	C10	123.8°	120.0°
N3	C9	H9	118.1°	120.0°
C9	N3	HN3	117.1°	120.0°
O3	C11	N4	129.3°	126.0°
O3	C11	C10	124.9°	126.0°
N2	C4	H4A	107.8°	109.4°
N2	C4	H4	107.8°	109.5°
H4A	C4	H4	111.2°	109.5°
C12	N4	C11	111.5°	111.4°
N4	C12	C17	109.0°	109.2°
N4	C12	C13	129.3°	131.7°
C12	N4	HN4	124.3°	124.3°
S	C5	C19	119.1°	119.9°
S	C5	C6	119.7°	119.9°
C19	C5	C6	121.1°	120.2°
C5	C19	C18	119.3°	120.1°
C5	C19	H19	120.3°	120.0°
C5	C6	C7	119.3°	120.1°
C5	C6	H6	120.4°	120.0°
C6	C7	C8	120.2°	119.9°
C7	C6	H6	120.3°	119.9°
C6	C7	H7	119.9°	120.1°
C7	C8	N3	120.1°	120.1°
C7	C8	C18	119.7°	119.9°
C8	C7	H7	119.9°	120.0°
N3	C8	C18	120.2°	120.1°
C8	N3	HN3	117.1°	120.0°
C8	C18	C19	120.4°	119.9°
C8	C18	H18	119.8°	120.0°
C10	C9	H9	118.1°	120.0°
C9	C10	C17	130.2°	127.5°
C9	C10	C11	122.7°	127.4°
C17	C10	C11	106.9°	105.1°
C10	C17	C12	106.7°	106.3°
C10	C17	C16	134.3°	133.2°
N4	C11	C10	105.8°	108.0°
C11	N4	HN4	124.3°	124.3°
C17	C12	C13	121.6°	119.1°
C12	C17	C16	119.0°	120.4°
C12	C13	C14	118.6°	120.1°
C12	C13	H13	120.7°	119.9°
C13	C14	C15	120.5°	120.6°
C13	C14	H14	119.8°	119.7°
C14	C13	H13	120.7°	120.0°
C15	C14	H14	119.7°	119.7°
C14	C15	H15	119.7°	119.9°
C14	C15	C16	120.6°	120.1°
H15	C15	C16	119.7°	119.9°
C15	C16	H16	120.2°	120.1°
C15	C16	C17	119.5°	119.7°
H16	C16	C17	120.2°	120.2°
C19	C18	H18	119.8°	120.0°
C18	C19	H19	120.3°	120.0°
H1	C1	H1A	109.5°	109.5°
H1	C1	H1B	109.5°	109.5°
H1A	C1	H1B	109.4°	109.5°
H3	C3	H3A	110.8°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N2	S	O1	O2	121.7°	122.9°
N2	S	O1	C5	115.3°	114.1°
S	N2	HN2	C4	131.5°	180.0°
N2	S	O2	C5	116.1°	114.1°
S	N2	C4	C3	62.3°	165.0°
S	N2	C4	H4A	57.7°	45.0°
S	N2	C4	H4	177.8°	75.0°
N2	S	C5	C19	64.2°	90.0°
N2	S	C5	C6	118.7°	89.7°
O1	S	N2	HN2	94.1°	131.5°
O1	S	O2	C5	122.3°	123.0°
O1	S	N2	C4	145.9°	48.5°
O1	S	C5	C19	50.5°	156.5°
O1	S	C5	C6	126.6°	23.8°
C1	N1	C2	C3	125.3°	124.0°
C1	N1	C2	H2A	180.0°	63.9°
C1	N1	C2	H2	60.0°	176.0°
C1	N1	C3	C4	165.1°	66.0°
N1	C1	H1	H1A	120.0°	120.0°
N1	C1	H1	H1B	120.0°	120.0°
N1	C1	H1A	H1B	120.0°	120.0°
C1	N1	C2	H2B	60.0°	56.0°
C1	N1	C3	H3	75.0°	54.0°
C1	N1	C3	H3A	45.1°	174.0°
N1	C2	H2A	H2	120.0°	120.1°
N1	C2	H2A	H2B	120.0°	119.9°
N1	C2	H2	H2B	120.0°	120.0°
C2	N1	C3	C4	70.4°	170.0°
C2	N1	C1	H1	180.0°	60.0°
C2	N1	C1	H1A	60.0°	60.0°
C2	N1	C1	H1B	60.0°	180.0°
C2	N1	C3	H3	49.6°	70.0°
C2	N1	C3	H3A	169.6°	50.0°
C3	N1	C2	H2A	54.7°	60.1°
C3	N1	C2	H2	174.8°	60.0°
N1	C3	C4	H3	120.0°	120.0°
N1	C3	C4	H3A	120.0°	120.0°
N1	C3	C4	N2	119.8°	180.0°
N1	C3	C4	H4A	120.2°	60.0°
N1	C3	C4	H4	0.2°	60.0°
C3	N1	C1	H1	54.5°	176.0°
C3	N1	C1	H1A	65.5°	64.0°
C3	N1	C1	H1B	174.5°	56.0°
C3	N1	C2	H2B	65.3°	180.0°
N1	C3	H3	H3A	118.3°	120.1°
H2A	C2	H2	H2B	120.0°	119.9°
HN2	N2	S	O2	34.9°	1.5°
HN2	N2	C4	C3	57.7°	15.0°
HN2	N2	C4	H4A	177.7°	135.0°
HN2	N2	C4	H4	62.2°	105.0°
HN2	N2	S	C5	151.2°	115.0°
O2	S	N2	C4	85.1°	178.5°
O2	S	C5	C19	180.0°	23.5°
O2	S	C5	C6	3.0°	156.8°
C3	C4	N2	H4A	120.0°	120.0°
C3	C4	N2	H4	120.0°	120.0°
C3	C4	H4A	H4	117.8°	120.0°
C4	C3	H3	H3A	118.2°	119.9°
C9	N3	C8	C7	167.7°	180.0°
C9	N3	C8	HN3	180.0°	180.0°
C9	N3	C8	C18	14.3°	0.0°
N3	C9	C10	H9	180.0°	179.9°
N3	C9	C10	C17	178.6°	180.0°
N3	C9	C10	C11	6.7°	0.0°
O3	C11	N4	C12	178.3°	180.0°
O3	C11	C10	C9	7.2°	0.0°
O3	C11	C10	C17	177.1°	180.0°
O3	C11	N4	C10	179.9°	180.0°
O3	C11	N4	HN4	1.7°	0.2°
N2	C4	H4A	H4	117.9°	120.0°
C4	N2	S	C5	31.2°	65.0°
N2	C4	C3	H3	0.2°	59.9°
N2	C4	C3	H3A	120.2°	60.0°
H4A	C4	C3	H3	119.8°	60.0°
H4A	C4	C3	H3A	0.2°	179.9°
H4	C4	C3	H3	120.2°	179.9°
H4	C4	C3	H3A	119.8°	60.0°
N4	C12	C17	C10	2.2°	0.0°
C12	N4	C11	HN4	180.0°	179.8°
C12	N4	C11	C10	1.6°	0.0°
N4	C12	C17	C13	178.6°	180.0°
N4	C12	C13	C14	177.6°	180.0°
N4	C12	C17	C16	178.0°	179.9°
N4	C12	C13	H13	2.4°	0.0°
S	C5	C19	C6	177.0°	179.7°
S	C5	C6	C7	176.1°	180.0°
S	C5	C19	C18	177.7°	179.7°
S	C5	C19	H19	2.3°	0.1°
S	C5	C6	H6	3.9°	0.0°
C19	C5	C6	C7	0.9°	0.3°
C5	C19	C18	C8	0.2°	0.5°
C5	C19	C18	H19	180.0°	179.7°
C5	C19	C18	H18	179.7°	179.7°
C19	C5	C6	H6	179.1°	179.7°
C5	C6	C7	H6	180.0°	180.0°
C5	C6	C7	C8	2.9°	0.0°
C6	C5	C19	C18	0.6°	0.5°
C6	C5	C19	H19	179.3°	179.8°
C5	C6	C7	H7	177.1°	179.9°
C6	C7	C8	H7	180.0°	179.9°
C6	C7	C8	N3	178.8°	180.0°
C6	C7	C8	C18	3.3°	0.0°
C7	C8	N3	C18	177.9°	180.0°
C7	C8	C18	C19	1.7°	0.2°
C7	C8	C18	H18	178.3°	180.0°
C8	C7	C6	H6	177.1°	180.0°
C7	C8	N3	HN3	12.2°	0.0°
C8	N3	C9	C10	172.1°	180.0°
C8	N3	C9	H9	7.9°	0.0°
N3	C8	C18	C19	179.6°	179.7°
N3	C8	C18	H18	0.4°	0.0°
N3	C8	C7	H7	1.2°	0.1°
C8	C18	C19	H18	180.0°	179.8°
C8	C18	C19	H19	179.7°	179.8°
C18	C8	C7	H7	176.7°	180.0°
C18	C8	N3	HN3	165.7°	180.0°
C9	C10	C17	C11	175.3°	180.0°
C9	C10	C11	N4	172.8°	180.0°
C9	C10	C17	C12	172.2°	180.0°
C9	C10	C17	C16	7.6°	0.1°
C10	C9	N3	HN3	7.9°	0.0°
H9	C9	C10	C17	1.4°	0.1°
H9	C9	C10	C11	173.3°	180.0°
H9	C9	N3	HN3	172.1°	180.0°
C17	C10	C11	N4	2.9°	0.0°
C10	C17	C12	C16	179.9°	179.9°
C10	C17	C12	C13	176.4°	180.0°
C10	C17	C16	C15	180.0°	180.0°
C10	C17	C16	H16	0.0°	0.1°
C11	N4	C12	C17	0.3°	0.0°
C11	N4	C12	C13	178.2°	180.0°
C11	C10	C17	C12	3.0°	0.0°
C11	C10	C17	C16	177.1°	179.9°
C10	C11	N4	HN4	178.4°	179.8°
C17	C12	C13	C14	4.1°	0.0°
C12	C17	C16	C15	0.1°	0.1°
C12	C17	C16	H16	179.9°	180.0°
C17	C12	N4	HN4	179.7°	179.8°
C17	C12	C13	H13	175.9°	180.0°
C12	C13	C14	H13	180.0°	179.9°
C12	C13	C14	C15	1.2°	0.0°
C12	C13	C14	H14	178.8°	179.9°
C13	C12	C17	C16	3.4°	0.1°
C13	C12	N4	HN4	1.8°	0.2°
C13	C14	C15	H14	180.0°	179.9°
C13	C14	C15	H15	177.7°	179.9°
C13	C14	C15	C16	2.3°	0.0°
C14	C15	H15	C16	180.0°	179.9°
C14	C15	C16	H16	177.1°	180.0°
C14	C15	C16	C17	2.9°	0.1°
C15	C14	C13	H13	178.8°	180.0°
H14	C14	C15	H15	2.3°	0.0°
H14	C14	C15	C16	177.7°	179.9°
H14	C14	C13	H13	1.2°	0.1°
H15	C15	C16	H16	2.9°	0.1°
H15	C15	C16	C17	177.1°	180.0°
C15	C16	H16	C17	180.0°	179.9°
H18	C18	C19	H19	0.3°	0.1°
H1	C1	H1A	H1B	120.0°	120.0°
H6	C6	C7	H7	2.9°	0.1°

Release date:	2013-05-08
Definition date:	2011-07-13
Last modified:	2013-05-03
Release status:	REL
Processing site:	RCSB
Derived from:	3SQU