TWA

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O6	C6	sing	1.43Å	1.41Å
C6	C5	sing	1.53Å	1.49Å
C5	O5	sing	1.43Å	1.52Å
C5	C4	sing	1.53Å	1.53Å
O5	C1	sing	1.43Å	1.46Å
C1	C2	sing	1.53Å	1.53Å
O4	C4	sing	1.43Å	1.48Å
O4	S45	sing	1.52Å	1.72Å
C4	C3	sing	1.53Å	1.49Å
O48	S45	doub	1.42Å	1.66Å
O3	C3	sing	1.43Å	1.47Å
O3	S39	sing	1.52Å	1.68Å
S45	O47	doub	1.42Å	1.66Å
S45	O46	sing	1.52Å	1.66Å
C3	C2	sing	1.53Å	1.52Å
C2	O2	sing	1.43Å	1.45Å
O2	S33	sing	1.52Å	1.68Å
O40	S39	doub	1.42Å	1.66Å
O41	S39	doub	1.42Å	1.66Å
S39	O42	sing	1.52Å	1.66Å
S33	O35	doub	1.42Å	1.65Å
S33	O36	doub	1.42Å	1.67Å
S33	O34	sing	1.52Å	1.68Å
C6	H6C1	sing	1.09Å	1.10Å
C6	H6C2	sing	1.09Å	1.10Å
C5	H5	sing	1.09Å	1.10Å
C1	H1	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C3	H3	sing	1.09Å	1.10Å
C4	H4	sing	1.09Å	1.10Å
O6	H6	sing	0.97Å	0.95Å
O34	H20	sing	0.97Å	0.95Å
O42	H21	sing	0.97Å	0.95Å
O46	H22	sing	0.97Å	0.95Å
C1	O1	sing	1.43Å	1.43Å
O1	HA	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O6	C6	C5	108.7°	109.5°
O6	C6	H6C1	109.6°	109.4°
O6	C6	H6C2	109.7°	109.5°
C6	O6	H6	109.5°	114.0°
C6	C5	O5	108.2°	109.4°
C6	C5	C4	108.1°	109.5°
C5	C6	H6C1	109.7°	109.4°
C5	C6	H6C2	109.6°	109.5°
C6	C5	H5	108.9°	109.5°
O5	C5	C4	114.7°	109.4°
C5	O5	C1	111.3°	114.1°
O5	C5	H5	108.5°	109.5°
C5	C4	O4	111.7°	109.5°
C5	C4	C3	116.9°	109.2°
C4	C5	H5	108.3°	109.6°
C5	C4	H4	103.4°	109.6°
O5	C1	C2	110.3°	109.4°
O5	C1	H1	105.1°	109.4°
O5	C1	O1	113.5°	109.6°
C1	C2	C3	107.4°	109.2°
C1	C2	O2	109.0°	109.5°
C2	C1	H1	104.4°	109.4°
C1	C2	H2	109.7°	109.5°
C2	C1	O1	116.7°	109.5°
C4	O4	S45	118.9°	114.0°
O4	C4	C3	115.1°	109.5°
O4	C4	H4	103.9°	109.6°
O4	S45	O48	111.7°	106.4°
O4	S45	O47	109.7°	106.4°
O4	S45	O46	109.1°	107.3°
C4	C3	O3	112.9°	109.6°
C4	C3	C2	113.0°	109.0°
C4	C3	H3	107.0°	109.6°
C3	C4	H4	103.8°	109.5°
O48	S45	O47	108.5°	123.1°
O48	S45	O46	108.4°	106.4°
C3	O3	S39	119.4°	114.0°
O3	C3	C2	109.6°	109.5°
O3	C3	H3	107.2°	109.6°
O3	S39	O40	109.5°	106.4°
O3	S39	O41	108.0°	106.4°
O3	S39	O42	112.0°	107.2°
O47	S45	O46	109.3°	106.4°
S45	O46	H22	109.5°	114.0°
C3	C2	O2	109.7°	109.5°
C3	C2	H2	110.0°	109.6°
C2	C3	H3	106.6°	109.5°
C2	O2	S33	120.2°	114.0°
O2	C2	H2	110.9°	109.5°
O2	S33	O35	109.9°	106.4°
O2	S33	O36	109.2°	106.4°
O2	S33	O34	110.5°	107.2°
O40	S39	O41	109.0°	123.2°
O40	S39	O42	108.5°	106.4°
O41	S39	O42	109.7°	106.4°
S39	O42	H21	109.5°	114.0°
O35	S33	O36	109.4°	123.1°
O35	S33	O34	108.5°	106.4°
O36	S33	O34	109.2°	106.4°
S33	O34	H20	109.5°	114.0°
H6C1	C6	H6C2	109.5°	109.5°
H1	C1	O1	105.6°	109.5°
C1	O1	HA	109.5°	114.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O6	C6	C5	H6C1	119.9°	120.0°
O6	C6	C5	H6C2	119.9°	120.0°
O6	C6	C5	O5	49.1°	65.2°
O6	C6	C5	C4	173.9°	174.9°
O6	C6	H6C1	H6C2	120.4°	120.0°
O6	C6	C5	H5	68.7°	54.8°
C6	C5	O5	C4	120.7°	119.9°
C6	C5	O5	H5	118.0°	120.0°
C6	C5	C4	H5	117.8°	120.1°
C6	C5	O5	C1	163.8°	178.9°
C6	C5	C4	O4	70.9°	62.6°
C6	C5	C4	C3	153.6°	177.6°
C5	C6	H6C1	H6C2	120.4°	120.0°
C6	C5	C4	H4	40.2°	57.6°
C5	C6	O6	H6	180.0°	179.9°
O5	C5	C4	H5	121.4°	120.0°
C5	O5	C1	C2	61.2°	61.1°
O5	C5	C4	O4	168.3°	177.5°
O5	C5	C4	C3	32.8°	57.7°
O5	C5	C6	H6C1	70.8°	174.8°
O5	C5	C6	H6C2	169.0°	54.8°
C5	O5	C1	H1	50.8°	58.8°
O5	C5	C4	H4	80.6°	62.3°
C5	O5	C1	O1	165.7°	178.8°
C4	C5	O5	C1	43.1°	61.2°
C5	C4	O4	C3	136.3°	119.6°
C5	C4	O4	H4	110.8°	120.2°
C5	C4	O4	S45	144.5°	143.5°
C5	C4	C3	H4	113.1°	120.0°
C5	C4	C3	O3	85.6°	62.9°
C5	C4	C3	C2	39.6°	57.0°
C4	C5	C6	H6C1	54.0°	54.9°
C4	C5	C6	H6C2	66.2°	65.1°
C5	C4	C3	H3	156.7°	176.9°
O5	C1	C2	H1	112.5°	119.9°
O5	C1	C2	O1	131.4°	120.1°
O5	C1	C2	C3	67.1°	57.5°
O5	C1	C2	O2	51.8°	62.4°
C1	O5	C5	H5	78.2°	58.9°
O5	C1	H1	O1	120.2°	120.1°
O5	C1	C2	H2	173.4°	177.5°
O5	C1	O1	HA	180.0°	60.0°
C1	C2	C3	C4	54.7°	56.9°
C1	C2	C3	O3	72.2°	63.0°
C1	C2	C3	O2	118.3°	119.9°
C1	C2	C3	H2	119.4°	120.0°
C1	C2	O2	H2	120.9°	120.1°
C1	C2	O2	S33	167.3°	95.0°
C2	C1	H1	O1	123.6°	120.0°
C1	C2	C3	H3	172.0°	176.8°
C2	C1	O1	HA	50.0°	180.0°
O4	C4	C3	H4	112.8°	120.2°
C4	O4	S45	O48	105.9°	40.5°
O4	C4	C3	O3	48.5°	57.0°
C4	O4	S45	O47	133.7°	173.4°
C4	O4	S45	O46	13.9°	73.0°
O4	C4	C3	C2	173.6°	176.9°
O4	C4	C5	H5	46.9°	57.5°
O4	C4	C3	H3	69.3°	63.3°
S45	O4	C4	C3	79.2°	96.9°
O4	S45	O48	O47	121.1°	122.9°
O4	S45	O48	O46	120.2°	114.1°
O4	S45	O47	O46	119.6°	114.1°
S45	O4	C4	H4	33.6°	23.3°
O4	S45	O46	H22	121.8°	180.0°
C4	C3	O3	C2	127.0°	119.6°
C4	C3	O3	H3	117.6°	120.3°
C4	C3	O3	S39	122.1°	145.4°
C4	C3	C2	H3	117.3°	119.9°
C4	C3	C2	O2	63.6°	62.9°
C3	C4	C5	H5	88.6°	62.3°
C4	C3	C2	H2	174.1°	176.9°
O48	S45	O47	O46	118.1°	122.9°
O48	S45	O46	H22	0.0°	66.5°
O3	C3	C2	H3	115.8°	120.2°
O3	C3	C2	O2	169.5°	177.1°
C3	O3	S39	O40	162.6°	171.5°
C3	O3	S39	O41	78.8°	38.6°
C3	O3	S39	O42	42.1°	75.0°
O3	C3	C2	H2	47.2°	56.9°
O3	C3	C4	H4	161.3°	177.2°
S39	O3	C3	C2	110.9°	95.0°
O3	S39	O40	O41	118.0°	122.9°
O3	S39	O40	O42	122.5°	114.1°
O3	S39	O41	O42	122.4°	114.0°
S39	O3	C3	H3	4.5°	25.1°
O3	S39	O42	H21	121.0°	180.0°
O47	S45	O46	H22	118.2°	66.4°
C3	C2	O2	H2	121.7°	120.2°
C3	C2	O2	S33	75.3°	145.3°
C3	C2	C1	H1	45.4°	62.4°
C2	C3	C4	H4	73.5°	63.0°
C3	C2	C1	O1	161.5°	177.6°
C2	O2	S33	O35	108.2°	171.4°
C2	O2	S33	O36	131.7°	38.5°
C2	O2	S33	O34	11.5°	75.0°
O2	C2	C1	H1	164.2°	177.7°
O2	C2	C3	H3	53.7°	57.0°
O2	C2	C1	O1	79.7°	57.7°
O2	S33	O35	O36	120.0°	122.9°
O2	S33	O35	O34	121.0°	114.1°
O2	S33	O36	O34	121.0°	114.1°
S33	O2	C2	H2	46.4°	25.1°
O2	S33	O34	H20	120.6°	180.0°
O40	S39	O41	O42	118.6°	123.0°
O40	S39	O42	H21	0.0°	66.4°
O41	S39	O42	H21	119.0°	66.5°
O35	S33	O36	O34	118.6°	123.0°
O35	S33	O34	H20	0.0°	66.5°
O36	S33	O34	H20	119.2°	66.5°
H6C1	C6	C5	H5	171.5°	65.2°
H6C1	C6	O6	H6	60.1°	60.0°
H6C2	C6	C5	H5	51.2°	174.8°
H6C2	C6	O6	H6	60.1°	60.0°
H5	C5	C4	H4	158.1°	177.7°
H1	C1	C2	H2	74.1°	57.6°
H1	C1	O1	HA	65.4°	60.0°
H2	C2	C3	H3	68.6°	63.2°
H2	C2	C1	O1	42.0°	62.4°
H3	C3	C4	H4	43.6°	56.9°

Release date:	2020-07-29
Definition date:	2020-04-01
Last modified:	2020-07-17
Release status:	REL
Processing site:	RCSB
Derived from:	5OCA