945

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O3	C3	sing	1.43Å	1.42Å
O4	C4	sing	1.43Å	1.47Å
C3	C4	sing	1.53Å	1.54Å
C3	C2	sing	1.53Å	1.55Å
C4	C5	sing	1.53Å	1.53Å
O2	C2	sing	1.43Å	1.39Å
C2	C1	sing	1.53Å	1.52Å
C5	C7	sing	1.53Å	1.54Å
C5	C6	sing	1.53Å	1.55Å
C7	O7	sing	1.43Å	1.46Å
O6	C6	sing	1.43Å	1.40Å
O6	S13	sing	1.52Å	1.55Å
O16	S13	doub	1.42Å	1.45Å
C1	C6	sing	1.53Å	1.60Å
S13	O15	doub	1.42Å	1.46Å
S13	O14	sing	1.52Å	1.50Å
C5	H1	sing	1.09Å	1.10Å
C4	H2	sing	1.09Å	1.10Å
C2	H3	sing	1.09Å	1.10Å
C6	H4	sing	1.09Å	1.10Å
C1	H5	sing	1.09Å	1.10Å
C3	H7	sing	1.09Å	1.10Å
C7	H8	sing	1.09Å	1.10Å
C7	H9	sing	1.09Å	1.10Å
O7	H10	sing	0.97Å	0.95Å
O2	H11	sing	0.97Å	0.95Å
O3	H12	sing	0.97Å	0.95Å
O4	H13	sing	0.97Å	0.95Å
C1	O1	sing	1.43Å	1.58Å
O14	H6	sing	0.97Å	0.95Å
O1	H14	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O3	C3	C4	107.2°	109.5°
O3	C3	C2	110.1°	109.5°
O3	C3	H7	109.9°	109.5°
C3	O3	H12	109.5°	114.1°
O4	C4	C3	109.9°	109.5°
O4	C4	C5	108.4°	109.5°
O4	C4	H2	109.4°	109.4°
C4	O4	H13	109.5°	114.0°
C4	C3	C2	113.1°	109.4°
C3	C4	C5	111.8°	109.5°
C3	C4	H2	108.5°	109.5°
C4	C3	H7	108.3°	109.5°
C3	C2	O2	112.4°	109.5°
C3	C2	C1	106.9°	109.4°
C3	C2	H3	109.1°	109.5°
C2	C3	H7	108.1°	109.5°
C4	C5	C7	111.9°	109.5°
C4	C5	C6	108.4°	109.5°
C4	C5	H1	106.6°	109.5°
C5	C4	H2	108.6°	109.5°
O2	C2	C1	107.5°	109.5°
O2	C2	H3	111.4°	109.5°
C2	O2	H11	109.5°	114.0°
C2	C1	C6	102.8°	109.5°
C1	C2	H3	109.4°	109.5°
C2	C1	H5	108.8°	109.4°
C2	C1	O1	116.3°	109.5°
C7	C5	C6	116.5°	109.4°
C5	C7	O7	109.9°	109.5°
C7	C5	H1	106.4°	109.4°
C5	C7	H8	109.3°	109.5°
C5	C7	H9	109.4°	109.5°
C5	C6	O6	105.4°	109.5°
C5	C6	C1	113.3°	109.4°
C6	C5	H1	106.4°	109.5°
C5	C6	H4	107.2°	109.4°
O7	C7	H8	109.4°	109.4°
O7	C7	H9	109.4°	109.5°
C7	O7	H10	109.5°	114.0°
C6	O6	S13	120.6°	114.0°
O6	C6	C1	114.9°	109.5°
O6	C6	H4	109.0°	109.5°
O6	S13	O16	102.0°	106.4°
O6	S13	O15	108.9°	106.4°
O6	S13	O14	102.5°	107.2°
O16	S13	O15	116.8°	123.1°
O16	S13	O14	119.5°	106.4°
C1	C6	H4	106.6°	109.5°
C6	C1	H5	107.9°	109.4°
C6	C1	O1	112.7°	109.5°
O15	S13	O14	105.7°	106.4°
S13	O14	H6	109.5°	114.0°
H5	C1	O1	108.1°	109.5°
H8	C7	H9	109.5°	109.4°
C1	O1	H14	109.5°	114.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O3	C3	C4	O4	63.6°	60.0°
O3	C3	C4	C2	121.6°	120.0°
O3	C3	C4	H7	118.6°	120.0°
O3	C3	C2	H7	120.1°	120.0°
O3	C3	C4	C5	175.9°	180.0°
O3	C3	C2	O2	58.3°	60.0°
O3	C3	C2	C1	176.0°	180.0°
O3	C3	C4	H2	56.1°	60.0°
O3	C3	C2	H3	65.8°	60.0°
O4	C4	C3	C5	120.5°	120.0°
O4	C4	C3	H2	119.7°	120.0°
O4	C4	C3	C2	174.8°	180.0°
O4	C4	C5	H2	118.9°	120.0°
O4	C4	C5	C7	59.8°	60.0°
O4	C4	C5	C6	170.3°	180.0°
O4	C4	C5	H1	56.1°	59.9°
O4	C4	C3	H7	55.0°	60.0°
C4	C3	C2	H7	119.9°	120.0°
C3	C4	C5	H2	119.8°	120.0°
C4	C3	C2	O2	178.2°	180.0°
C4	C3	C2	C1	64.0°	60.0°
C3	C4	C5	C7	178.8°	180.0°
C3	C4	C5	C6	49.0°	60.0°
C3	C4	C5	H1	65.2°	60.0°
C4	C3	C2	H3	54.2°	60.0°
C4	C3	O3	H12	180.0°	180.0°
C3	C4	O4	H13	180.0°	60.0°
C2	C3	C4	C5	54.3°	60.0°
C3	C2	O2	C1	117.4°	120.0°
C3	C2	O2	H3	122.7°	120.0°
C3	C2	C1	H3	118.0°	120.0°
C3	C2	C1	C6	65.3°	60.0°
C2	C3	C4	H2	65.5°	60.0°
C3	C2	C1	H5	179.5°	180.0°
C3	C2	O2	H11	180.0°	60.0°
C2	C3	O3	H12	56.5°	60.0°
C3	C2	C1	O1	58.2°	60.0°
C4	C5	C7	C6	125.5°	120.0°
C4	C5	C7	H1	116.1°	120.0°
C4	C5	C6	H1	114.3°	120.1°
C4	C5	C7	O7	165.8°	65.0°
C4	C5	C6	O6	68.7°	60.0°
C4	C5	C6	C1	57.8°	60.0°
C4	C5	C6	H4	175.2°	180.0°
C5	C4	C3	H7	65.5°	60.0°
C4	C5	C7	H8	45.8°	55.0°
C4	C5	C7	H9	74.1°	175.0°
C5	C4	O4	H13	57.5°	180.0°
O2	C2	C1	H3	121.1°	120.0°
O2	C2	C1	C6	173.8°	180.0°
O2	C2	C1	H5	59.6°	60.0°
O2	C2	C3	H7	61.9°	60.0°
O2	C2	C1	O1	62.7°	59.9°
C2	C1	C6	C5	66.7°	60.1°
C2	C1	C6	O6	54.6°	59.9°
C2	C1	C6	H5	114.8°	119.9°
C2	C1	C6	O1	126.0°	120.1°
C2	C1	C6	H4	175.5°	180.0°
C2	C1	H5	O1	127.1°	120.0°
C1	C2	C3	H7	55.9°	60.0°
C1	C2	O2	H11	62.6°	179.9°
C2	C1	O1	H14	180.0°	60.0°
C7	C5	C6	H1	118.4°	120.0°
C5	C7	O7	H8	120.1°	120.0°
C5	C7	O7	H9	120.1°	120.0°
C7	C5	C6	O6	58.6°	60.0°
C7	C5	C6	C1	174.9°	180.0°
C7	C5	C4	H2	59.0°	60.0°
C7	C5	C6	H4	57.5°	60.0°
C5	C7	H8	H9	119.8°	120.0°
C5	C7	O7	H10	180.0°	180.0°
C6	C5	C7	O7	68.7°	175.0°
C5	C6	O6	C1	125.5°	120.0°
C5	C6	O6	H4	114.9°	120.0°
C5	C6	O6	S13	155.0°	145.0°
C5	C6	C1	H4	117.8°	120.0°
C6	C5	C4	H2	70.8°	60.0°
C5	C6	C1	H5	178.4°	180.0°
C6	C5	C7	H8	171.3°	65.0°
C6	C5	C7	H9	51.4°	55.0°
C5	C6	C1	O1	59.2°	60.0°
O7	C7	C5	H1	49.8°	55.0°
O7	C7	H8	H9	119.8°	120.0°
C6	O6	S13	O16	165.9°	38.5°
O6	C6	C1	H4	120.9°	120.0°
C6	O6	S13	O15	41.8°	171.4°
C6	O6	S13	O14	69.8°	75.1°
O6	C6	C5	H1	177.0°	179.9°
O6	C6	C1	H5	60.3°	60.0°
O6	C6	C1	O1	179.5°	180.0°
O6	S13	O16	O15	118.6°	123.0°
O6	S13	O16	O14	112.0°	114.1°
S13	O6	C6	C1	79.5°	95.0°
O6	S13	O15	O14	109.5°	114.1°
S13	O6	C6	H4	40.1°	25.1°
O6	S13	O14	H6	114.1°	180.0°
O16	S13	O15	O14	135.7°	122.9°
O16	S13	O14	H6	134.2°	66.4°
C1	C6	C5	H1	56.5°	60.0°
C6	C1	C2	H3	52.6°	59.9°
C6	C1	H5	O1	122.1°	120.0°
C6	C1	O1	H14	61.7°	179.9°
O15	S13	O14	H6	0.0°	66.5°
H1	C5	C4	H2	175.0°	179.9°
H1	C5	C6	H4	60.9°	60.0°
H1	C5	C7	H8	70.3°	175.0°
H1	C5	C7	H9	169.8°	65.0°
H2	C4	C3	H7	174.7°	180.0°
H2	C4	O4	H13	60.9°	60.0°
H3	C2	C1	H5	61.5°	60.0°
H3	C2	C3	H7	174.1°	180.0°
H3	C2	O2	H11	57.3°	60.0°
H3	C2	C1	O1	176.2°	180.0°
H4	C6	C1	H5	60.7°	60.0°
H4	C6	C1	O1	58.5°	60.0°
H5	C1	O1	H14	57.3°	59.9°
H7	C3	O3	H12	62.5°	60.0°
H8	C7	O7	H10	59.9°	60.0°
H9	C7	O7	H10	60.0°	59.9°

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