4QQ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S	O1S	doub	1.42Å	1.53Å
S	O2S	doub	1.42Å	1.49Å
S	C1	sing	1.76Å	1.85Å
S	N	sing	1.66Å	1.66Å
C1	C2	doub	1.38Å	1.39Å	Aromatic
C1	C6	sing	1.38Å	1.39Å	Aromatic
C2	C3	sing	1.38Å	1.41Å	Aromatic
C3	C4	doub	1.38Å	1.38Å	Aromatic
C4	C5	sing	1.38Å	1.39Å	Aromatic
C4	C	sing	1.51Å	1.53Å
C5	C6	doub	1.38Å	1.39Å	Aromatic
N1	C21	sing	1.47Å	1.44Å
N1	C61	sing	1.47Å	1.44Å
N1	C7	sing	1.35Å	1.33Å
C21	C31	sing	1.53Å	1.50Å
C31	C41	sing	1.53Å	1.48Å
C41	C51	sing	1.53Å	1.49Å
C51	C61	sing	1.53Å	1.49Å
N	CA	sing	1.47Å	1.44Å
CA	C7	sing	1.51Å	1.54Å
CA	CB	sing	1.53Å	1.53Å
C7	O	doub	1.21Å	1.26Å
CB	CG	sing	1.51Å	1.51Å
CG	CD1	doub	1.38Å	1.38Å	Aromatic
CG	CD2	sing	1.38Å	1.37Å	Aromatic
CD1	CE1	sing	1.38Å	1.38Å	Aromatic
CD2	CE2	doub	1.38Å	1.37Å	Aromatic
CE1	CZ	doub	1.39Å	1.37Å	Aromatic
CE2	CZ	sing	1.40Å	1.39Å	Aromatic
CZ	CF	sing	1.48Å	1.40Å
CF	NG1	doub	1.30Å	1.34Å
CF	NG2	sing	1.38Å	1.34Å
C2	H3	sing	1.08Å	1.08Å
C3	H4	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C	H7	sing	1.09Å	1.10Å
C	H8	sing	1.09Å	1.10Å
C	H9	sing	1.09Å	1.10Å
C21	H10	sing	1.09Å	1.10Å
C21	H11	sing	1.09Å	1.10Å
C31	H12	sing	1.09Å	1.10Å
C31	H13	sing	1.09Å	1.10Å
C41	H14	sing	1.09Å	1.10Å
C41	H15	sing	1.09Å	1.10Å
C51	H16	sing	1.09Å	1.10Å
C51	H17	sing	1.09Å	1.10Å
C61	H18	sing	1.09Å	1.10Å
C61	H19	sing	1.09Å	1.10Å
N	H	sing	0.97Å	1.00Å
CA	H20	sing	1.09Å	1.10Å
CB	H21	sing	1.09Å	1.10Å
CB	H22	sing	1.09Å	1.10Å
CD1	H23	sing	1.08Å	1.08Å
CD2	H24	sing	1.08Å	1.08Å
CE1	H25	sing	1.08Å	1.08Å
CE2	H26	sing	1.08Å	1.08Å
NG1	HG12	sing	0.97Å	1.00Å
NG2	HG22	sing	0.97Å	1.00Å
NG2	HG21	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1S	S	O2S	107.9°	123.2°
O1S	S	C1	108.7°	106.4°
O1S	S	N	99.4°	106.4°
O2S	S	C1	108.4°	106.4°
O2S	S	N	119.1°	106.4°
C1	S	N	112.5°	107.2°
S	C1	C2	122.2°	120.0°
S	C1	C6	118.7°	120.0°
S	N	CA	119.4°	119.9°
S	N	H	107.0°	120.0°
C2	C1	C6	119.0°	120.0°
C1	C2	C3	119.7°	120.0°
C1	C2	H3	120.2°	120.0°
C1	C6	C5	121.0°	120.0°
C1	C6	H6	119.5°	119.9°
C2	C3	C4	120.5°	120.0°
C3	C2	H3	120.2°	120.0°
C2	C3	H4	119.8°	120.0°
C3	C4	C5	119.4°	120.0°
C3	C4	C	121.2°	120.0°
C4	C3	H4	119.7°	120.0°
C5	C4	C	119.3°	120.0°
C4	C5	C6	120.1°	120.0°
C4	C5	H5	119.9°	120.0°
C4	C	H7	109.5°	109.4°
C4	C	H8	109.5°	109.4°
C4	C	H9	109.5°	109.5°
C6	C5	H5	119.9°	120.0°
C5	C6	H6	119.5°	120.0°
C21	N1	C61	111.2°	118.7°
C21	N1	C7	124.5°	120.6°
N1	C21	C31	102.0°	108.7°
N1	C21	H10	111.3°	109.6°
N1	C21	H11	111.3°	109.6°
C61	N1	C7	122.9°	120.6°
N1	C61	C51	105.2°	108.8°
N1	C61	H18	110.5°	109.6°
N1	C61	H19	110.5°	109.6°
N1	C7	CA	113.8°	120.0°
N1	C7	O	122.4°	120.0°
C21	C31	C41	107.2°	109.3°
C31	C21	H10	111.3°	109.6°
C31	C21	H11	111.3°	109.6°
C21	C31	H12	110.0°	109.5°
C21	C31	H13	110.0°	109.5°
C31	C41	C51	103.6°	109.5°
C41	C31	H12	110.0°	109.4°
C41	C31	H13	110.0°	109.5°
C31	C41	H14	110.9°	109.5°
C31	C41	H15	110.9°	109.5°
C41	C51	C61	108.3°	109.3°
C51	C41	H14	110.9°	109.4°
C51	C41	H15	110.9°	109.4°
C41	C51	H16	109.8°	109.5°
C41	C51	H17	109.8°	109.5°
C61	C51	H16	109.8°	109.6°
C61	C51	H17	109.8°	109.5°
C51	C61	H18	110.5°	109.5°
C51	C61	H19	110.5°	109.6°
N	CA	C7	113.6°	109.5°
N	CA	CB	112.1°	109.5°
CA	N	H	106.9°	120.0°
N	CA	H20	107.1°	109.5°
C7	CA	CB	111.3°	109.4°
CA	C7	O	123.7°	120.0°
C7	CA	H20	106.0°	109.5°
CA	CB	CG	113.7°	109.5°
CB	CA	H20	106.1°	109.5°
CA	CB	H21	108.4°	109.5°
CA	CB	H22	108.4°	109.5°
CB	CG	CD1	120.5°	119.9°
CB	CG	CD2	119.4°	119.9°
CG	CB	H21	108.4°	109.4°
CG	CB	H22	108.4°	109.5°
CD1	CG	CD2	120.0°	120.3°
CG	CD1	CE1	120.0°	120.2°
CG	CD1	H23	120.0°	119.9°
CG	CD2	CE2	119.4°	120.2°
CG	CD2	H24	120.3°	119.9°
CD1	CE1	CZ	121.0°	119.8°
CE1	CD1	H23	120.0°	119.9°
CD1	CE1	H25	119.5°	120.1°
CD2	CE2	CZ	121.7°	119.8°
CE2	CD2	H24	120.3°	119.9°
CD2	CE2	H26	119.1°	120.1°
CE1	CZ	CE2	117.8°	119.7°
CE1	CZ	CF	122.4°	120.1°
CZ	CE1	H25	119.5°	120.1°
CE2	CZ	CF	119.8°	120.1°
CZ	CE2	H26	119.1°	120.1°
CZ	CF	NG1	118.7°	120.0°
CZ	CF	NG2	120.2°	120.0°
NG1	CF	NG2	121.1°	120.0°
CF	NG1	HG12	112.0°	120.0°
CF	NG2	HG22	120.0°	120.0°
CF	NG2	HG21	120.0°	120.0°
H7	C	H8	109.5°	109.5°
H7	C	H9	109.5°	109.5°
H8	C	H9	109.4°	109.5°
H10	C21	H11	109.5°	109.7°
H12	C31	H13	109.5°	109.6°
H14	C41	H15	109.5°	109.5°
H16	C51	H17	109.4°	109.5°
H18	C61	H19	109.5°	109.7°
H21	CB	H22	109.5°	109.5°
HG22	NG2	HG21	120.0°	119.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1S	S	O2S	C1	117.5°	123.0°
O1S	S	O2S	N	112.1°	122.9°
O1S	S	C1	N	109.1°	113.5°
O1S	S	C1	C2	145.0°	156.5°
O1S	S	C1	C6	36.8°	23.2°
O1S	S	N	CA	172.7°	48.6°
O1S	S	N	H	51.3°	131.5°
O2S	S	C1	N	133.8°	113.5°
O2S	S	C1	C2	28.0°	23.5°
O2S	S	C1	C6	153.9°	156.2°
O2S	S	N	CA	56.0°	178.6°
O2S	S	N	H	65.4°	1.4°
S	C1	C2	C6	178.2°	179.7°
S	C1	C2	C3	172.9°	180.0°
S	C1	C6	C5	176.7°	179.8°
C1	S	N	CA	72.4°	65.0°
S	C1	C2	H3	7.1°	0.1°
S	C1	C6	H6	3.3°	0.1°
C1	S	N	H	166.2°	115.0°
N	S	C1	C2	105.9°	90.0°
N	S	C1	C6	72.3°	90.3°
S	N	CA	H	121.4°	180.0°
S	N	CA	C7	80.4°	95.0°
S	N	CA	CB	152.3°	145.0°
S	N	CA	H20	36.3°	25.0°
C1	C2	C3	H3	180.0°	179.9°
C1	C2	C3	C4	5.7°	0.0°
C2	C1	C6	C5	1.6°	0.6°
C1	C2	C3	H4	174.3°	179.9°
C2	C1	C6	H6	178.4°	179.7°
C6	C1	C2	C3	5.3°	0.3°
C1	C6	C5	C4	1.9°	0.5°
C1	C6	C5	H6	180.0°	179.7°
C6	C1	C2	H3	174.7°	179.8°
C1	C6	C5	H5	178.1°	179.7°
C2	C3	C4	H4	180.0°	180.0°
C2	C3	C4	C5	2.2°	0.0°
C2	C3	C4	C	174.3°	180.0°
C3	C4	C5	C	176.6°	180.0°
C3	C4	C5	C6	1.6°	0.2°
C4	C3	C2	H3	174.3°	180.0°
C3	C4	C5	H5	178.4°	180.0°
C3	C4	C	H7	91.8°	90.0°
C3	C4	C	H8	148.2°	150.0°
C3	C4	C	H9	28.2°	30.0°
C4	C5	C6	H5	180.0°	179.8°
C5	C4	C3	H4	177.8°	180.0°
C4	C5	C6	H6	178.1°	179.8°
C5	C4	C	H7	91.7°	90.0°
C5	C4	C	H8	28.4°	29.9°
C5	C4	C	H9	148.3°	149.9°
C	C4	C5	C6	178.2°	179.8°
C	C4	C3	H4	5.7°	0.0°
C	C4	C5	H5	1.8°	0.0°
C4	C	H7	H8	120.0°	119.9°
C4	C	H7	H9	120.0°	120.0°
C4	C	H8	H9	120.0°	120.0°
C21	N1	C61	C7	167.0°	179.8°
N1	C21	C31	H10	118.8°	119.8°
N1	C21	C31	H11	118.8°	119.7°
N1	C21	C31	C41	69.3°	54.7°
C21	N1	C61	C51	66.5°	53.6°
C21	N1	C7	CA	6.5°	176.9°
C21	N1	C7	O	170.3°	3.2°
N1	C21	H10	H11	123.5°	120.3°
N1	C21	C31	H12	50.4°	174.6°
N1	C21	C31	H13	171.1°	65.3°
C21	N1	C61	H18	52.8°	173.4°
C21	N1	C61	H19	174.2°	66.1°
C61	N1	C21	C31	68.7°	53.6°
N1	C61	C51	C41	63.3°	54.6°
N1	C61	C51	H18	119.3°	119.8°
N1	C61	C51	H19	119.3°	119.8°
C61	N1	C7	CA	158.8°	3.3°
C61	N1	C7	O	24.5°	176.6°
C61	N1	C21	H10	172.6°	66.2°
C61	N1	C21	H11	50.1°	173.4°
N1	C61	C51	H16	56.5°	174.6°
N1	C61	C51	H17	176.9°	65.3°
N1	C61	H18	H19	122.0°	120.4°
C7	N1	C21	C31	124.6°	126.1°
C7	N1	C61	C51	126.5°	126.1°
N1	C7	CA	N	140.8°	171.4°
N1	C7	CA	O	176.7°	179.9°
N1	C7	CA	CB	91.6°	68.6°
C7	N1	C21	H10	5.8°	114.0°
C7	N1	C21	H11	116.6°	6.4°
C7	N1	C61	H18	114.2°	6.4°
C7	N1	C61	H19	7.2°	114.1°
N1	C7	CA	H20	23.4°	51.4°
C21	C31	C41	H12	119.6°	119.9°
C21	C31	C41	H13	119.6°	120.0°
C21	C31	C41	C51	69.3°	61.4°
C31	C21	H10	H11	123.5°	120.4°
C21	C31	H12	H13	121.0°	120.1°
C21	C31	C41	H14	171.6°	58.6°
C21	C31	C41	H15	49.7°	178.6°
C31	C41	C51	H14	119.1°	120.0°
C31	C41	C51	H15	119.0°	120.0°
C31	C41	C51	C61	65.6°	61.3°
C41	C31	C21	H10	171.9°	65.1°
C41	C31	C21	H11	49.5°	174.4°
C41	C31	H12	H13	121.1°	120.1°
C31	C41	H14	H15	122.7°	120.0°
C31	C41	C51	H16	54.2°	178.6°
C31	C41	C51	H17	174.6°	58.6°
C41	C51	C61	H16	119.8°	120.0°
C41	C51	C61	H17	119.8°	119.9°
C51	C41	C31	H12	50.3°	178.7°
C51	C41	C31	H13	171.0°	58.6°
C51	C41	H14	H15	122.7°	119.9°
C41	C51	H16	H17	120.5°	120.0°
C41	C51	C61	H18	56.0°	174.5°
C41	C51	C61	H19	177.4°	65.2°
C61	C51	C41	H14	175.3°	58.7°
C61	C51	C41	H15	53.4°	178.6°
C61	C51	H16	H17	120.5°	120.1°
C51	C61	H18	H19	122.0°	120.3°
N	CA	C7	CB	127.7°	120.0°
N	CA	C7	H20	117.4°	120.0°
N	CA	CB	H20	116.6°	120.0°
N	CA	C7	O	36.0°	8.5°
N	CA	CB	CG	72.4°	65.3°
N	CA	CB	H21	167.0°	54.6°
N	CA	CB	H22	48.2°	174.6°
C7	CA	CB	H20	114.9°	120.0°
C7	CA	CB	CG	56.1°	174.7°
C7	CA	N	H	158.2°	84.9°
C7	CA	CB	H21	64.5°	65.3°
C7	CA	CB	H22	176.7°	54.7°
CB	CA	C7	O	91.7°	111.5°
CA	CB	CG	H21	120.6°	120.0°
CA	CB	CG	H22	120.7°	120.0°
CA	CB	CG	CD1	94.4°	90.0°
CA	CB	CG	CD2	81.2°	90.3°
CB	CA	N	H	30.9°	35.0°
CA	CB	H21	H22	118.1°	120.0°
O	C7	CA	H20	153.3°	128.5°
CB	CG	CD1	CD2	175.6°	179.7°
CB	CG	CD1	CE1	176.8°	180.0°
CB	CG	CD2	CE2	177.2°	180.0°
CG	CB	CA	H20	171.0°	54.7°
CG	CB	H21	H22	118.1°	120.0°
CB	CG	CD1	H23	3.2°	0.0°
CB	CG	CD2	H24	2.8°	0.0°
CG	CD1	CE1	H23	180.0°	180.0°
CD1	CG	CD2	CE2	1.5°	0.2°
CG	CD1	CE1	CZ	1.0°	0.0°
CD1	CG	CB	H21	26.2°	30.0°
CD1	CG	CB	H22	144.9°	150.0°
CD1	CG	CD2	H24	178.5°	179.7°
CG	CD1	CE1	H25	179.0°	180.0°
CD2	CG	CD1	CE1	1.2°	0.3°
CG	CD2	CE2	H24	180.0°	180.0°
CG	CD2	CE2	CZ	1.7°	0.0°
CD2	CG	CB	H21	158.2°	149.8°
CD2	CG	CB	H22	39.4°	29.8°
CD2	CG	CD1	H23	178.8°	179.8°
CG	CD2	CE2	H26	178.4°	180.0°
CD1	CE1	CZ	H25	180.0°	180.0°
CD1	CE1	CZ	CE2	1.1°	0.3°
CD1	CE1	CZ	CF	177.7°	180.0°
CD2	CE2	CZ	CE1	1.5°	0.3°
CD2	CE2	CZ	H26	180.0°	180.0°
CD2	CE2	CZ	CF	177.4°	180.0°
CE1	CZ	CE2	CF	178.9°	179.8°
CE1	CZ	CF	NG1	161.2°	0.0°
CE1	CZ	CF	NG2	19.5°	180.0°
CZ	CE1	CD1	H23	179.0°	180.0°
CE1	CZ	CE2	H26	178.6°	179.7°
CE2	CZ	CF	NG1	20.0°	179.7°
CE2	CZ	CF	NG2	159.3°	0.2°
CZ	CE2	CD2	H24	178.3°	180.0°
CE2	CZ	CE1	H25	178.8°	179.8°
CZ	CF	NG1	NG2	179.3°	180.0°
CF	CZ	CE1	H25	2.3°	0.0°
CF	CZ	CE2	H26	2.6°	0.0°
CZ	CF	NG1	HG12	179.3°	180.0°
CZ	CF	NG2	HG22	179.3°	0.0°
CZ	CF	NG2	HG21	0.7°	180.0°
NG1	CF	NG2	HG22	0.0°	180.0°
NG1	CF	NG2	HG21	180.0°	0.0°
NG2	CF	NG1	HG12	0.0°	0.0°
CF	NG2	HG22	HG21	180.0°	180.0°
H3	C2	C3	H4	5.7°	0.0°
H5	C5	C6	H6	1.9°	0.0°
H7	C	H8	H9	119.9°	120.1°
H10	C21	C31	H12	68.4°	54.8°
H10	C21	C31	H13	52.3°	174.9°
H11	C21	C31	H12	169.2°	65.7°
H11	C21	C31	H13	70.1°	54.5°
H12	C31	C41	H14	68.7°	61.3°
H12	C31	C41	H15	169.4°	58.7°
H13	C31	C41	H14	52.0°	178.6°
H13	C31	C41	H15	69.9°	61.4°
H14	C41	C51	H16	64.8°	61.3°
H14	C41	C51	H17	55.5°	178.6°
H15	C41	C51	H16	173.3°	58.6°
H15	C41	C51	H17	66.4°	61.4°
H16	C51	C61	H18	175.9°	65.6°
H16	C51	C61	H19	62.8°	54.8°
H17	C51	C61	H18	63.8°	54.5°
H17	C51	C61	H19	57.6°	174.9°
H	N	CA	H20	85.1°	155.0°
H20	CA	CB	H21	50.4°	174.7°
H20	CA	CB	H22	68.3°	65.3°
H23	CD1	CE1	H25	1.0°	0.0°
H24	CD2	CE2	H26	1.7°	0.0°

Release date:	2016-12-14
Definition date:	2016-12-06
Last modified:	2016-12-09
Release status:	REL
Processing site:	RCSB
Derived from:	1ETT