AXZ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2S	S	sing	1.66Å	1.49Å
S	O1S	sing	1.66Å	1.50Å
S	C1	sing	1.81Å	1.77Å
S	N	sing	1.75Å	1.66Å
C1	C2	doub	1.38Å	1.35Å	Aromatic
C1	C6	sing	1.38Å	1.50Å	Aromatic
C2	C3	sing	1.38Å	1.52Å	Aromatic
C6	C5	doub	1.38Å	1.34Å	Aromatic
C5	C4	sing	1.38Å	1.50Å	Aromatic
C4	C3	doub	1.38Å	1.34Å	Aromatic
C4	C7	sing	1.51Å	1.51Å
N	CA	sing	1.47Å	1.42Å
CA	CB	sing	1.53Å	1.49Å
CA	C	sing	1.51Å	1.50Å
CB	O9	sing	1.43Å	1.39Å
C	O	doub	1.21Å	1.26Å
C	OXT	sing	1.34Å	1.26Å
O2S	H2S1	sing	0.97Å	0.95Å
O1S	H1S1	sing	0.97Å	0.95Å
C2	H21	sing	1.08Å	1.08Å
C6	H61	sing	1.08Å	1.08Å
C5	H51	sing	1.08Å	1.08Å
C3	H31	sing	1.08Å	1.08Å
C7	H71	sing	1.09Å	1.10Å
C7	H72	sing	1.09Å	1.10Å
N	H	sing	1.01Å	1.00Å
CA	HA	sing	1.09Å	1.10Å
CB	HB2	sing	1.09Å	1.10Å
CB	HB3	sing	1.09Å	1.10Å
OXT	H1	sing	0.97Å	0.95Å
O9	H91	sing	0.97Å	0.95Å
C7	C8	sing	1.53Å	34.21Å
C8	N1	sing	1.47Å	0.00Å
C8	H2	sing	1.09Å	0.00Å
C8	H3	sing	1.09Å	0.00Å
N1	H4	sing	1.01Å	0.00Å
N1	H5	sing	1.01Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2S	S	O1S	113.1°	180.0°
O2S	S	C1	106.7°	90.0°
O2S	S	N	112.9°	90.0°
S	O2S	H2S1	109.5°	114.0°
O1S	S	C1	107.5°	90.0°
O1S	S	N	107.9°	90.0°
S	O1S	H1S1	109.5°	114.0°
C1	S	N	108.6°	120.0°
S	C1	C2	119.5°	120.0°
S	C1	C6	118.5°	120.0°
S	N	CA	111.6°	110.9°
S	N	H	108.9°	111.0°
C2	C1	C6	122.0°	120.0°
C1	C2	C3	117.9°	120.0°
C1	C2	H21	121.1°	120.0°
C1	C6	C5	119.5°	120.0°
C1	C6	H61	120.2°	120.0°
C2	C3	C4	120.0°	120.0°
C3	C2	H21	121.1°	120.0°
C2	C3	H31	120.0°	120.0°
C6	C5	C4	119.5°	120.0°
C5	C6	H61	120.2°	120.0°
C6	C5	H51	120.3°	120.0°
C5	C4	C3	121.1°	120.0°
C5	C4	C7	118.3°	120.0°
C4	C5	H51	120.3°	120.0°
C3	C4	C7	120.6°	120.0°
C4	C3	H31	120.0°	120.0°
C4	C7	H71	122.9°	109.5°
C4	C7	H72	122.9°	109.5°
C4	C7	C8	39.7°	109.4°
N	CA	CB	105.4°	109.4°
N	CA	C	110.0°	109.5°
CA	N	H	109.0°	111.0°
N	CA	HA	113.3°	109.5°
CB	CA	C	103.8°	109.5°
CA	CB	O9	112.4°	109.4°
CB	CA	HA	112.0°	109.4°
CA	CB	HB2	108.7°	109.4°
CA	CB	HB3	108.7°	109.5°
CA	C	O	121.7°	120.0°
CA	C	OXT	118.9°	120.0°
C	CA	HA	111.8°	109.5°
O9	CB	HB2	108.7°	109.5°
O9	CB	HB3	108.7°	109.5°
CB	O9	H91	109.5°	114.0°
O	C	OXT	119.4°	120.0°
C	OXT	H1	109.5°	117.0°
H71	C7	H72	109.5°	109.5°
H71	C7	C8	122.9°	109.4°
H72	C7	C8	122.9°	109.5°
HB2	CB	HB3	109.5°	109.5°
C7	C8	N1	90.0°	109.5°
C7	C8	H2	90.0°	109.5°
C7	C8	H3	90.0°	109.5°
N1	C8	H2	90.0°	109.5°
N1	C8	H3	90.0°	109.4°
C8	N1	H4	90.0°	111.0°
C8	N1	H5	90.0°	111.0°
H2	C8	H3	90.0°	109.5°
H4	N1	H5	90.0°	110.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2S	S	O1S	C1	117.5°	11.6°
O2S	S	O1S	N	125.6°	131.6°
O2S	S	C1	N	122.0°	90.0°
O2S	S	C1	C2	27.7°	90.0°
O2S	S	C1	C6	151.7°	89.7°
O2S	S	N	CA	54.1°	90.0°
O2S	S	O1S	H1S1	180.0°	168.4°
O2S	S	N	H	66.2°	146.0°
O1S	S	C1	N	116.5°	90.0°
O1S	S	C1	C2	93.9°	90.0°
O1S	S	C1	C6	86.7°	90.3°
O1S	S	N	CA	179.8°	90.0°
O1S	S	O2S	H2S1	180.0°	168.3°
O1S	S	N	H	59.5°	34.0°
S	C1	C2	C6	179.4°	179.7°
S	C1	C2	C3	179.5°	180.0°
S	C1	C6	C5	180.0°	180.0°
C1	S	N	CA	64.0°	180.0°
C1	S	O2S	H2S1	62.1°	179.9°
C1	S	O1S	H1S1	62.5°	180.0°
S	C1	C2	H21	0.5°	0.1°
S	C1	C6	H61	0.0°	0.1°
C1	S	N	H	175.7°	56.0°
N	S	C1	C2	149.7°	180.0°
N	S	C1	C6	29.8°	0.3°
S	N	CA	H	120.3°	123.9°
S	N	CA	CB	90.1°	145.0°
S	N	CA	C	158.6°	95.0°
N	S	O2S	H2S1	57.2°	60.1°
N	S	O1S	H1S1	54.4°	60.0°
S	N	CA	HA	32.6°	25.0°
C1	C2	C3	H21	180.0°	179.9°
C2	C1	C6	C5	0.6°	0.3°
C1	C2	C3	C4	0.9°	0.0°
C2	C1	C6	H61	179.4°	179.6°
C1	C2	C3	H31	179.1°	180.0°
C6	C1	C2	C3	1.1°	0.3°
C1	C6	C5	H61	180.0°	179.9°
C1	C6	C5	C4	0.3°	0.1°
C6	C1	C2	H21	178.9°	179.8°
C1	C6	C5	H51	179.7°	179.9°
C2	C3	C4	C5	0.0°	0.3°
C2	C3	C4	H31	180.0°	180.0°
C2	C3	C4	C7	179.2°	179.9°
C6	C5	C4	H51	180.0°	180.0°
C6	C5	C4	C3	0.6°	0.4°
C6	C5	C4	C7	179.8°	180.0°
C5	C4	C3	C7	179.3°	179.6°
C4	C5	C6	H61	179.7°	180.0°
C5	C4	C3	H31	180.0°	179.7°
C5	C4	C7	H71	107.0°	150.0°
C5	C4	C7	H72	46.1°	29.9°
C5	C4	C7	C8	149.5°	90.1°
C4	C3	C2	H21	179.1°	179.9°
C3	C4	C5	H51	179.4°	179.6°
C3	C4	C7	H71	72.3°	29.6°
C3	C4	C7	H72	134.7°	149.6°
C3	C4	C7	C8	31.2°	90.4°
C7	C4	C5	H51	0.1°	0.0°
C7	C4	C3	H31	0.8°	0.1°
C4	C7	H71	H72	156.2°	120.1°
C4	C7	H71	C8	47.7°	120.0°
C4	C7	H72	C8	47.7°	120.0°
C4	C7	C8	N1	90.0°	180.0°
C4	C7	C8	H2	90.0°	60.0°
C4	C7	C8	H3	90.0°	60.0°
N	CA	CB	C	115.6°	120.0°
N	CA	CB	HA	123.5°	120.0°
N	CA	C	HA	126.7°	120.1°
N	CA	CB	O9	156.7°	65.0°
N	CA	C	O	146.3°	0.1°
N	CA	C	OXT	36.0°	180.0°
N	CA	CB	HB2	36.2°	175.1°
N	CA	CB	HB3	82.9°	55.0°
CB	CA	C	HA	120.9°	120.0°
CA	CB	O9	HB2	120.4°	119.9°
CA	CB	O9	HB3	120.4°	120.0°
CB	CA	C	O	101.4°	120.0°
CB	CA	C	OXT	76.4°	60.0°
CB	CA	N	H	30.2°	21.1°
CA	CB	HB2	HB3	118.6°	120.0°
CA	CB	O9	H91	180.0°	180.0°
C	CA	CB	O9	87.7°	55.0°
CA	C	O	OXT	177.7°	180.0°
C	CA	N	H	81.1°	141.1°
C	CA	CB	HB2	151.9°	65.0°
C	CA	CB	HB3	32.8°	175.0°
CA	C	OXT	H1	177.8°	180.0°
O9	CB	CA	HA	33.1°	175.0°
O9	CB	HB2	HB3	118.7°	120.0°
O	C	CA	HA	19.5°	120.0°
O	C	OXT	H1	0.0°	0.0°
OXT	C	CA	HA	162.7°	59.9°
H21	C2	C3	H31	0.9°	0.1°
H61	C6	C5	H51	0.3°	0.0°
H71	C7	H72	C8	156.2°	120.0°
H71	C7	C8	N1	90.0°	60.0°
H71	C7	C8	H2	90.0°	180.0°
H71	C7	C8	H3	90.0°	60.0°
H72	C7	C8	N1	90.0°	60.0°
H72	C7	C8	H2	90.0°	60.0°
H72	C7	C8	H3	90.0°	180.0°
H	N	CA	HA	153.0°	98.9°
HA	CA	CB	HB2	87.3°	55.0°
HA	CA	CB	HB3	153.6°	65.0°
HB2	CB	O9	H91	59.6°	60.1°
HB3	CB	O9	H91	59.6°	60.0°
C7	C8	N1	H2	90.0°	120.0°
C7	C8	N1	H3	90.0°	120.0°
C7	C8	H2	H3	90.0°	120.0°
C7	C8	N1	H4	90.0°	56.1°
C7	C8	N1	H5	90.0°	179.9°
N1	C8	H2	H3	90.0°	120.0°
C8	N1	H4	H5	90.0°	123.9°
H2	C8	N1	H4	90.0°	63.9°
H2	C8	N1	H5	90.0°	60.0°
H3	C8	N1	H4	90.0°	176.1°
H3	C8	N1	H5	90.0°	60.0°

Release date:	2014-04-30
Definition date:	2014-03-05
Last modified:	2014-04-25
Release status:	REL
Processing site:	EBI
Derived from:	4CS4