YTW

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	S1	doub	1.42Å	1.41Å
O4	C4	sing	1.43Å	1.42Å
S1	O2	doub	1.42Å	1.41Å
S1	O3	sing	1.53Å	1.58Å
S1	N1	sing	1.68Å	1.63Å
C4	C3	sing	1.53Å	1.52Å
O3	C2	sing	1.45Å	1.43Å
C3	C2	sing	1.53Å	1.52Å
C3	C5	sing	1.53Å	1.53Å
N1	C1	sing	1.48Å	1.46Å
C2	C1	sing	1.54Å	1.55Å
C5	C6	sing	1.53Å	1.51Å
C5	O5	sing	1.43Å	1.43Å
C6	O6	sing	1.43Å	1.43Å
C6	C7	sing	1.52Å	1.53Å
C1	C7	sing	1.51Å	1.52Å
C7	O7	sing	1.43Å	1.43Å
N1	H1	sing	0.97Å	1.00Å
C1	H2	sing	1.09Å	1.10Å
C2	H3	sing	1.09Å	1.10Å
C3	H4	sing	1.09Å	1.10Å
C4	H5	sing	1.09Å	1.10Å
C4	H6	sing	1.09Å	1.10Å
O4	H7	sing	0.97Å	0.95Å
C5	H8	sing	1.09Å	1.10Å
O5	H9	sing	0.97Å	0.95Å
C6	H10	sing	1.09Å	1.10Å
O6	H11	sing	0.97Å	0.95Å
C7	H12	sing	1.09Å	1.10Å
O7	H13	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	S1	O2	118.8°	123.7°
O1	S1	O3	109.6°	107.0°
O1	S1	N1	110.7°	107.0°
O4	C4	C3	111.5°	109.5°
O4	C4	H5	109.0°	109.5°
O4	C4	H6	109.0°	109.4°
C4	O4	H7	109.5°	114.0°
O2	S1	O3	106.7°	107.0°
O2	S1	N1	111.4°	106.9°
O3	S1	N1	97.4°	103.7°
S1	O3	C2	112.1°	107.0°
S1	N1	C1	109.2°	101.0°
S1	N1	H1	109.5°	129.5°
C4	C3	C2	109.7°	109.2°
C4	C3	C5	111.4°	109.3°
C4	C3	H4	106.4°	109.2°
C3	C4	H5	109.0°	109.5°
C3	C4	H6	109.0°	109.5°
O3	C2	C3	108.1°	107.3°
O3	C2	C1	104.2°	105.9°
O3	C2	H3	110.0°	111.0°
C2	C3	C5	116.1°	110.7°
C3	C2	C1	117.0°	110.4°
C3	C2	H3	108.8°	110.9°
C2	C3	H4	106.4°	109.3°
C3	C5	C6	112.3°	108.7°
C3	C5	O5	110.9°	109.6°
C5	C3	H4	106.3°	109.2°
C3	C5	H8	108.0°	109.6°
N1	C1	C2	103.7°	103.6°
N1	C1	C7	110.4°	112.0°
C1	N1	H1	109.5°	129.5°
N1	C1	H2	110.7°	109.5°
C2	C1	C7	112.4°	113.0°
C2	C1	H2	109.6°	108.9°
C1	C2	H3	108.5°	111.1°
C6	C5	O5	107.9°	109.6°
C5	C6	O6	109.1°	109.7°
C5	C6	C7	109.4°	108.6°
C6	C5	H8	108.2°	109.6°
C5	C6	H10	109.4°	109.7°
O5	C5	H8	109.4°	109.7°
C5	O5	H9	109.5°	114.0°
O6	C6	C7	109.3°	109.9°
O6	C6	H10	110.5°	109.7°
C6	O6	H11	109.5°	114.0°
C6	C7	C1	110.4°	111.9°
C6	C7	O7	111.4°	109.4°
C7	C6	H10	109.1°	109.3°
C6	C7	H12	108.3°	108.1°
C1	C7	O7	108.8°	109.1°
C7	C1	H2	109.9°	109.6°
C1	C7	H12	108.3°	109.2°
O7	C7	H12	109.6°	109.1°
C7	O7	H13	109.5°	114.0°
H5	C4	H6	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	S1	O2	O3	124.4°	124.8°
O1	S1	O2	N1	130.4°	124.7°
O1	S1	O3	N1	115.1°	112.9°
O1	S1	O3	C2	104.4°	107.6°
O1	S1	N1	C1	127.9°	134.1°
O1	S1	N1	H1	7.9°	45.8°
O4	C4	C3	H5	120.3°	120.0°
O4	C4	C3	H6	120.3°	119.9°
O4	C4	C3	C2	45.1°	175.0°
O4	C4	C3	C5	175.0°	63.9°
O4	C4	C3	H4	69.6°	55.6°
O4	C4	H5	H6	119.1°	120.0°
O2	S1	O3	N1	115.0°	112.8°
O2	S1	O3	C2	125.7°	118.0°
O2	S1	N1	C1	97.6°	91.6°
O2	S1	N1	H1	142.4°	88.5°
S1	O3	C2	C3	95.5°	88.5°
O3	S1	N1	C1	13.6°	21.2°
S1	O3	C2	C1	29.6°	29.5°
O3	S1	N1	H1	106.3°	158.7°
S1	O3	C2	H3	145.8°	150.1°
N1	S1	O3	C2	10.7°	5.2°
S1	N1	C1	H1	120.0°	179.9°
S1	N1	C1	C2	31.0°	38.3°
S1	N1	C1	C7	151.6°	160.4°
S1	N1	C1	H2	86.4°	77.8°
C4	C3	C2	O3	84.6°	69.6°
C4	C3	C2	C5	127.3°	120.3°
C4	C3	C2	H4	114.7°	119.4°
C4	C3	C5	H4	115.5°	119.4°
C4	C3	C2	C1	158.2°	175.4°
C4	C3	C5	C6	167.7°	177.7°
C4	C3	C5	O5	46.9°	62.5°
C4	C3	C2	H3	34.9°	51.8°
C3	C4	H5	H6	119.1°	120.0°
C3	C4	O4	H7	180.0°	180.0°
C4	C3	C5	H8	73.0°	57.9°
O3	C2	C3	C1	117.2°	115.0°
O3	C2	C3	H3	119.5°	121.4°
O3	C2	C3	C5	148.1°	170.1°
O3	C2	C1	N1	37.1°	44.8°
O3	C2	C1	H3	117.2°	120.6°
O3	C2	C1	C7	156.3°	166.2°
O3	C2	C1	H2	81.2°	71.8°
O3	C2	C3	H4	30.1°	49.8°
C2	C3	C5	H4	118.1°	120.3°
C3	C2	C1	N1	82.3°	71.1°
C3	C2	C1	H3	123.5°	123.5°
C2	C3	C5	C6	41.3°	62.0°
C2	C3	C5	O5	79.6°	57.7°
C3	C2	C1	C7	37.0°	50.3°
C3	C2	C1	H2	159.5°	172.3°
C2	C3	C4	H5	75.2°	65.0°
C2	C3	C4	H6	165.5°	55.0°
C2	C3	C5	H8	160.6°	178.2°
C5	C3	C2	C1	30.9°	55.0°
C3	C5	C6	O5	122.6°	119.8°
C3	C5	C6	H8	119.1°	119.8°
C3	C5	O5	H8	119.0°	120.4°
C3	C5	C6	O6	177.5°	177.2°
C3	C5	C6	C7	58.0°	62.7°
C5	C3	C2	H3	92.4°	68.5°
C5	C3	C4	H5	54.7°	56.1°
C5	C3	C4	H6	64.7°	176.2°
C3	C5	O5	H9	180.0°	180.0°
C3	C5	C6	H10	61.5°	56.6°
N1	C1	C2	C7	119.2°	121.4°
N1	C1	C2	H2	118.3°	116.5°
N1	C1	C7	C6	61.6°	63.6°
N1	C1	C7	H2	122.4°	121.8°
N1	C1	C7	O7	61.0°	57.6°
N1	C1	C2	H3	154.3°	165.4°
N1	C1	C7	H12	180.0°	176.7°
C2	C1	C7	C6	53.7°	52.9°
C2	C1	C7	H2	122.3°	121.7°
C2	C1	C7	O7	176.2°	174.2°
C2	C1	N1	H1	88.9°	141.6°
C1	C2	C3	H4	87.1°	65.3°
C2	C1	C7	H12	64.7°	66.7°
C6	C5	O5	H8	117.6°	120.4°
C5	C6	O6	C7	119.6°	119.3°
C5	C6	O6	H10	120.3°	120.5°
C5	C6	C7	H10	119.6°	119.6°
C5	C6	C7	C1	65.2°	58.5°
C5	C6	C7	O7	173.8°	179.5°
C6	C5	C3	H4	76.8°	58.3°
C6	C5	O5	H9	56.6°	60.8°
C5	C6	O6	H11	180.0°	180.0°
C5	C6	C7	H12	53.3°	61.8°
O5	C5	C6	O6	54.9°	63.1°
O5	C5	C6	C7	64.6°	57.0°
O5	C5	C3	H4	162.3°	178.1°
O5	C5	C6	H10	175.9°	176.4°
O6	C6	C7	H10	121.0°	120.4°
O6	C6	C7	C1	175.4°	178.4°
O6	C6	C7	O7	54.4°	60.5°
O6	C6	C5	H8	63.4°	57.4°
O6	C6	C7	H12	66.1°	58.2°
C6	C7	C1	O7	122.6°	121.2°
C6	C7	C1	H12	118.4°	119.6°
C6	C7	O7	H12	119.8°	118.1°
C6	C7	C1	H2	176.0°	174.6°
C7	C6	C5	H8	177.1°	177.5°
C7	C6	O6	H11	60.5°	60.7°
C6	C7	O7	H13	180.0°	57.3°
C1	C7	O7	H12	118.2°	119.2°
C7	C1	N1	H1	31.7°	19.5°
C7	C1	C2	H3	86.5°	73.2°
C1	C7	C6	H10	54.4°	61.1°
C1	C7	O7	H13	58.0°	180.0°
O7	C7	C1	H2	61.4°	64.2°
O7	C7	C6	H10	66.6°	59.9°
H1	N1	C1	H2	153.6°	102.3°
H2	C1	C2	H3	36.0°	48.8°
H2	C1	C7	H12	57.6°	55.0°
H3	C2	C3	H4	149.6°	171.2°
H4	C3	C4	H5	170.1°	175.5°
H4	C3	C4	H6	50.7°	64.4°
H4	C3	C5	H8	42.5°	61.5°
H5	C4	O4	H7	59.7°	60.0°
H6	C4	O4	H7	59.7°	60.0°
H8	C5	O5	H9	61.0°	59.6°
H8	C5	C6	H10	57.6°	63.1°
H10	C6	O6	H11	59.7°	59.5°
H10	C6	C7	H12	172.9°	178.6°
H12	C7	O7	H13	60.2°	60.8°

Release date:	2019-10-09
Definition date:	2018-11-30
Last modified:	2019-10-04
Release status:	REL
Processing site:	EBI
Derived from:	6IBK