94E

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	C2	sing	1.43Å	1.42Å
O15	S14	doub	1.42Å	1.44Å
C2	C1	sing	1.51Å	1.54Å
C2	C3	sing	1.53Å	1.52Å
C1	O1	sing	1.44Å	1.43Å
C1	C6	sing	1.54Å	1.52Å
O1	S14	sing	1.54Å	1.56Å
O3	C3	sing	1.43Å	1.46Å
S14	O6	sing	1.53Å	1.56Å
S14	O16	doub	1.42Å	1.46Å
C3	C4	sing	1.53Å	1.52Å
C6	O6	sing	1.45Å	1.45Å
C6	C5	sing	1.53Å	1.55Å
C4	C5	sing	1.53Å	1.56Å
C4	O4	sing	1.43Å	1.41Å
C5	C7	sing	1.53Å	1.54Å
O7	C7	sing	1.43Å	1.44Å
C1	H1	sing	1.09Å	1.10Å
C3	H2	sing	1.09Å	1.10Å
C6	H3	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C4	H5	sing	1.09Å	1.10Å
C5	H6	sing	1.09Å	1.10Å
C7	H7	sing	1.09Å	1.10Å
C7	H8	sing	1.09Å	1.10Å
O7	H9	sing	0.97Å	0.95Å
O4	H10	sing	0.97Å	0.95Å
O3	H11	sing	0.97Å	0.95Å
O2	H12	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C2	C1	115.6°	109.1°
O2	C2	C3	109.0°	109.1°
O2	C2	H4	106.6°	109.1°
C2	O2	H12	109.5°	114.0°
O15	S14	O1	109.1°	106.7°
O15	S14	O6	114.9°	106.7°
O15	S14	O16	108.4°	123.5°
C1	C2	C3	114.0°	111.2°
C2	C1	O1	118.3°	112.5°
C2	C1	C6	111.1°	112.9°
C2	C1	H1	108.1°	108.9°
C1	C2	H4	105.2°	109.2°
C2	C3	O3	113.8°	109.7°
C2	C3	C4	105.0°	108.4°
C2	C3	H2	108.6°	109.7°
C3	C2	H4	105.5°	109.1°
O1	C1	C6	101.0°	103.9°
C1	O1	S14	110.0°	103.1°
O1	C1	H1	109.5°	109.3°
C1	C6	O6	106.5°	103.5°
C1	C6	C5	112.9°	110.5°
C6	C1	H1	108.4°	109.3°
C1	C6	H3	108.7°	111.7°
O1	S14	O6	100.0°	105.4°
O1	S14	O16	113.6°	106.7°
O3	C3	C4	111.1°	109.7°
O3	C3	H2	109.5°	109.7°
C3	O3	H11	109.5°	114.0°
O6	S14	O16	110.6°	106.6°
S14	O6	C6	107.1°	106.1°
C3	C4	C5	114.3°	108.7°
C3	C4	O4	104.4°	109.6°
C4	C3	H2	108.6°	109.6°
C3	C4	H5	107.9°	109.6°
O6	C6	C5	110.9°	106.6°
O6	C6	H3	109.5°	111.8°
C6	C5	C4	116.3°	110.6°
C6	C5	C7	107.4°	109.2°
C5	C6	H3	108.3°	112.4°
C6	C5	H6	107.1°	109.2°
C5	C4	O4	113.3°	109.6°
C4	C5	C7	111.5°	109.2°
C5	C4	H5	107.5°	109.6°
C4	C5	H6	106.9°	109.3°
O4	C4	H5	109.4°	109.7°
C4	O4	H10	109.5°	114.0°
C5	C7	O7	111.3°	109.5°
C7	C5	H6	107.2°	109.2°
C5	C7	H7	109.0°	109.5°
C5	C7	H8	109.0°	109.5°
O7	C7	H7	109.0°	109.5°
O7	C7	H8	109.0°	109.4°
C7	O7	H9	109.5°	114.0°
H7	C7	H8	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C2	C1	C3	127.6°	120.4°
O2	C2	C1	H4	117.4°	119.1°
O2	C2	C3	H4	114.2°	119.1°
O2	C2	C1	O1	72.3°	56.9°
O2	C2	C1	C6	171.6°	174.1°
O2	C2	C3	O3	43.4°	60.6°
O2	C2	C3	C4	165.1°	179.6°
O2	C2	C1	H1	52.7°	64.4°
O2	C2	C3	H2	78.9°	59.9°
O15	S14	O1	C1	102.6°	89.8°
O15	S14	O1	O6	121.0°	113.2°
O15	S14	O1	O16	121.1°	133.7°
O15	S14	O6	O16	123.2°	133.7°
O15	S14	O6	C6	123.9°	116.1°
C1	C2	C3	H4	114.9°	120.5°
C2	C1	O1	C6	121.4°	122.4°
C2	C1	O1	H1	124.4°	121.1°
C2	C1	C6	H1	118.7°	121.3°
C2	C1	O1	S14	156.6°	162.1°
C1	C2	C3	O3	174.3°	179.0°
C1	C2	C3	C4	64.0°	59.2°
C2	C1	C6	O6	165.9°	164.6°
C2	C1	C6	C5	43.9°	50.9°
C1	C2	C3	H2	52.0°	60.5°
C2	C1	C6	H3	76.3°	75.0°
C1	C2	O2	H12	180.0°	180.0°
C3	C2	C1	O1	55.2°	63.5°
C3	C2	C1	C6	60.8°	53.7°
C2	C3	O3	C4	118.2°	119.0°
C2	C3	O3	H2	121.8°	120.6°
C2	C3	C4	H2	116.1°	119.7°
C2	C3	C4	C5	54.4°	63.1°
C2	C3	C4	O4	178.6°	177.1°
C3	C2	C1	H1	179.7°	175.2°
C2	C3	C4	H5	65.2°	56.6°
C2	C3	O3	H11	180.0°	61.0°
C3	C2	O2	H12	50.0°	58.3°
O1	C1	C6	H1	115.0°	116.5°
C1	O1	S14	O6	18.4°	23.4°
C1	O1	S14	O16	136.3°	136.5°
O1	C1	C6	O6	39.5°	42.4°
O1	C1	C6	C5	82.4°	71.3°
O1	C1	C6	H3	157.4°	162.8°
O1	C1	C2	H4	170.3°	176.0°
C6	C1	O1	S14	35.2°	39.6°
C1	C6	O6	S14	28.9°	26.3°
C1	C6	O6	C5	123.2°	116.6°
C1	C6	O6	H3	117.3°	120.3°
C1	C6	C5	H3	120.4°	125.5°
C1	C6	C5	C4	37.6°	54.9°
C1	C6	C5	C7	163.3°	175.2°
C6	C1	C2	H4	54.2°	66.8°
C1	C6	C5	H6	81.8°	65.4°
O1	S14	O6	O16	120.1°	113.1°
O1	S14	O6	C6	7.2°	2.9°
S14	O1	C1	H1	79.0°	76.9°
O3	C3	C4	H2	120.5°	120.5°
O3	C3	C4	C5	177.8°	177.1°
O3	C3	C4	O4	58.0°	57.3°
O3	C3	C2	H4	70.8°	58.4°
O3	C3	C4	H5	58.3°	63.1°
S14	O6	C6	C5	94.3°	90.2°
S14	O6	C6	H3	146.2°	146.7°
O16	S14	O6	C6	112.9°	110.3°
C3	C4	C5	C6	44.6°	61.9°
C3	C4	C5	O4	119.3°	119.8°
C3	C4	C5	H5	119.7°	119.8°
C3	C4	O4	H5	115.2°	120.4°
C3	C4	C5	C7	168.1°	177.7°
C4	C3	C2	H4	50.9°	61.3°
C3	C4	C5	H6	75.0°	58.3°
C3	C4	O4	H10	180.0°	60.0°
C4	C3	O3	H11	61.8°	180.0°
O6	C6	C5	H3	120.2°	122.7°
O6	C6	C5	C4	157.0°	166.7°
O6	C6	C5	C7	77.3°	73.0°
O6	C6	C1	H1	75.5°	74.1°
O6	C6	C5	H6	37.6°	46.4°
C6	C5	C4	C7	123.6°	120.3°
C6	C5	C4	H6	119.5°	120.2°
C6	C5	C4	O4	163.9°	178.3°
C6	C5	C7	H6	114.8°	119.4°
C6	C5	C7	O7	74.2°	175.0°
C5	C6	C1	H1	162.6°	172.2°
C6	C5	C4	H5	75.2°	57.8°
C6	C5	C7	H7	46.1°	65.0°
C6	C5	C7	H8	165.6°	55.0°
C5	C4	O4	H5	119.9°	120.4°
C4	C5	C7	H6	116.7°	119.5°
C4	C5	C7	O7	54.4°	63.9°
C5	C4	C3	H2	61.7°	56.6°
C4	C5	C6	H3	82.8°	70.6°
C4	C5	C7	H7	174.7°	56.2°
C4	C5	C7	H8	65.9°	176.2°
C5	C4	O4	H10	55.1°	179.2°
O4	C4	C5	C7	72.5°	58.0°
O4	C4	C3	H2	62.5°	63.2°
O4	C4	C5	H6	44.4°	61.5°
C5	C7	O7	H7	120.3°	120.0°
C5	C7	O7	H8	120.3°	120.0°
C7	C5	C6	H3	42.9°	49.7°
C7	C5	C4	H5	48.4°	62.5°
C5	C7	H7	H8	119.1°	120.0°
C5	C7	O7	H9	180.0°	179.9°
O7	C7	C5	H6	171.1°	55.6°
O7	C7	H7	H8	119.2°	120.0°
H1	C1	C6	H3	42.4°	46.3°
H1	C1	C2	H4	64.6°	54.7°
H2	C3	C2	H4	166.9°	179.0°
H2	C3	C4	H5	178.8°	176.4°
H2	C3	O3	H11	58.2°	59.5°
H3	C6	C5	H6	157.8°	169.1°
H4	C2	O2	H12	63.4°	60.8°
H5	C4	C5	H6	165.3°	178.1°
H5	C4	O4	H10	64.8°	60.4°
H6	C5	C7	H7	68.7°	175.6°
H6	C5	C7	H8	50.8°	64.4°
H7	C7	O7	H9	59.7°	59.9°
H8	C7	O7	H9	59.7°	60.1°

Release date:	2017-08-09
Definition date:	2017-04-17
Last modified:	2017-08-04
Release status:	REL
Processing site:	EBI
Derived from:	5NPC