B2S

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C13	O2	sing	1.43Å	1.49Å
C13	C12	sing	1.51Å	1.52Å
O2	C12	sing	1.41Å	1.46Å
C12	C5	sing	1.54Å	1.54Å
C12	C2	sing	1.54Å	1.49Å
C5	C14	sing	1.53Å	1.55Å
C5	C4	sing	1.55Å	1.56Å
C5	C6	sing	1.54Å	1.56Å
C4	C3	sing	1.54Å	1.56Å
C3	O3	sing	1.43Å	1.45Å
C3	C2	sing	1.55Å	1.53Å
C2	O1	sing	1.45Å	1.47Å
O1	C11	sing	1.43Å	1.50Å
C11	C10	sing	1.49Å	1.42Å
C11	C6	sing	1.53Å	1.55Å
C10	C9	doub	1.33Å	1.41Å
C9	C16	sing	1.51Å	1.54Å
C9	C8	sing	1.47Å	1.42Å
C8	O5	doub	1.21Å	1.24Å
C8	C7	sing	1.52Å	1.58Å
C7	O4	sing	1.43Å	1.44Å
C7	C6	sing	1.52Å	1.56Å
C6	C15	sing	1.53Å	1.55Å
C15	O6	sing	1.43Å	1.44Å
C13	H13	sing	1.09Å	1.10Å
C13	H13A	sing	1.09Å	1.10Å
C14	H14	sing	1.09Å	1.10Å
C14	H14A	sing	1.09Å	1.10Å
C14	H14B	sing	1.09Å	1.10Å
C4	H4	sing	1.09Å	1.10Å
C4	H4A	sing	1.09Å	1.10Å
C3	H3	sing	1.09Å	1.10Å
O3	HO3	sing	0.97Å	0.95Å
C2	H2	sing	1.09Å	1.10Å
C11	H11	sing	1.09Å	1.10Å
C10	H10	sing	1.08Å	1.08Å
C16	H16	sing	1.09Å	1.10Å
C16	H16A	sing	1.09Å	1.10Å
C16	H16B	sing	1.09Å	1.10Å
C7	H7	sing	1.09Å	1.10Å
O4	HO4	sing	0.97Å	0.95Å
C15	H15	sing	1.09Å	1.10Å
C15	H15A	sing	1.09Å	1.10Å
O6	HO6	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C13	C12	58.0°	57.1°
C13	O2	C12	62.1°	64.4°
O2	C13	H13	132.1°	117.8°
O2	C13	H13A	137.1°	117.8°
C13	C12	O2	59.9°	58.6°
C13	C12	C5	125.6°	122.5°
C13	C12	C2	123.1°	122.7°
C12	C13	H13	132.1°	117.8°
C12	C13	H13A	137.0°	117.8°
O2	C12	C5	117.6°	123.1°
O2	C12	C2	116.5°	123.3°
C5	C12	C2	106.5°	103.0°
C12	C5	C14	113.6°	114.1°
C12	C5	C4	98.1°	102.4°
C12	C5	C6	108.9°	105.3°
C12	C2	C3	97.5°	103.0°
C12	C2	O1	114.1°	106.3°
C12	C2	H2	114.0°	113.1°
C14	C5	C4	111.3°	114.1°
C14	C5	C6	113.0°	113.9°
C5	C14	H14	109.5°	109.5°
C5	C14	H14A	109.4°	109.5°
C5	C14	H14B	109.5°	109.5°
C4	C5	C6	111.1°	106.0°
C5	C4	C3	106.4°	106.1°
C5	C4	H4	110.5°	110.1°
C5	C4	H4A	111.2°	110.1°
C5	C6	C11	111.7°	107.4°
C5	C6	C7	116.4°	110.9°
C5	C6	C15	112.4°	110.0°
C4	C3	O3	112.5°	110.0°
C4	C3	C2	105.1°	106.5°
C3	C4	H4	110.5°	110.1°
C3	C4	H4A	111.2°	110.2°
C4	C3	H3	109.7°	110.1°
O3	C3	C2	107.3°	110.1°
O3	C3	H3	107.6°	110.0°
C3	O3	HO3	109.5°	114.0°
C3	C2	O1	108.5°	106.8°
C2	C3	H3	114.7°	110.1°
C3	C2	H2	119.1°	113.1°
C2	O1	C11	117.4°	111.7°
O1	C2	H2	104.0°	113.6°
O1	C11	C10	114.5°	112.4°
O1	C11	C6	121.2°	110.0°
O1	C11	H11	104.9°	108.2°
C10	C11	C6	122.2°	110.7°
C11	C10	C9	110.0°	122.0°
C10	C11	H11	101.6°	108.2°
C11	C10	H10	125.0°	119.1°
C11	C6	C7	88.4°	109.0°
C11	C6	C15	115.1°	109.4°
C6	C11	H11	78.6°	107.2°
C10	C9	C16	120.6°	119.5°
C10	C9	C8	118.5°	121.0°
C9	C10	H10	125.0°	119.0°
C16	C9	C8	120.9°	119.5°
C9	C16	H16	109.5°	109.5°
C9	C16	H16A	109.5°	109.5°
C9	C16	H16B	109.4°	109.5°
C9	C8	O5	120.5°	120.8°
C9	C8	C7	120.5°	118.3°
O5	C8	C7	119.0°	120.8°
C8	C7	O4	114.3°	110.0°
C8	C7	C6	109.8°	106.9°
C8	C7	H7	106.5°	110.0°
O4	C7	C6	111.3°	110.1°
O4	C7	H7	104.8°	110.0°
C7	O4	HO4	109.5°	114.1°
C7	C6	C15	110.9°	110.1°
C6	C7	H7	109.8°	109.8°
C6	C15	O6	107.3°	109.4°
C6	C15	H15	110.2°	109.4°
C6	C15	H15A	110.7°	109.5°
O6	C15	H15	110.2°	109.5°
O6	C15	H15A	110.7°	109.5°
C15	O6	HO6	109.5°	114.0°
H13	C13	H13A	73.2°	115.8°
H14	C14	H14A	109.4°	109.5°
H14	C14	H14B	109.4°	109.4°
H14A	C14	H14B	109.5°	109.5°
H4	C4	H4A	107.1°	110.2°
H16	C16	H16A	109.5°	109.5°
H16	C16	H16B	109.5°	109.4°
H16A	C16	H16B	109.5°	109.5°
H15	C15	H15A	107.8°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C13	C12	H13	120.0°	106.7°
O2	C13	C12	H13A	126.6°	106.7°
O2	C13	C12	C5	104.1°	111.7°
O2	C13	C12	C2	103.8°	111.9°
O2	C13	H13	H13A	139.3°	147.3°
C13	C12	C5	C2	155.9°	143.5°
C13	C12	C5	C14	42.3°	50.4°
C13	C12	C5	C4	159.7°	174.2°
C13	C12	C5	C6	84.6°	75.2°
C13	C12	C2	C3	150.9°	175.5°
C13	C12	C2	O1	95.0°	72.3°
C12	C13	H13	H13A	139.2°	147.3°
C13	C12	C2	H2	24.3°	53.0°
O2	C12	C5	C2	132.8°	145.4°
O2	C12	C5	C14	29.0°	20.7°
O2	C12	C5	C4	88.4°	103.0°
O2	C12	C5	C6	155.9°	146.3°
O2	C12	C2	C3	80.9°	104.1°
O2	C12	C2	O1	164.9°	143.7°
O2	C12	C2	H2	45.6°	18.4°
C12	C5	C14	C4	109.5°	117.2°
C12	C5	C14	C6	124.7°	121.0°
C12	C5	C4	C6	113.9°	110.1°
C12	C5	C4	C3	17.7°	27.3°
C5	C12	C2	C3	52.5°	41.2°
C5	C12	C2	O1	61.7°	71.0°
C12	C5	C6	C11	40.1°	6.2°
C12	C5	C6	C7	59.4°	112.8°
C12	C5	C6	C15	171.2°	125.1°
C5	C12	C13	H13	15.9°	5.0°
C5	C12	C13	H13A	129.3°	141.7°
C12	C5	C14	H14	54.5°	60.7°
C12	C5	C14	H14A	65.5°	179.3°
C12	C5	C14	H14B	174.5°	59.3°
C12	C5	C4	H4	102.3°	91.9°
C12	C5	C4	H4A	138.9°	146.5°
C5	C12	C2	H2	179.1°	163.6°
C2	C12	C5	C14	161.8°	166.1°
C2	C12	C5	C4	44.4°	42.4°
C2	C12	C5	C6	71.3°	68.3°
C12	C2	C3	C4	37.9°	23.9°
C12	C2	C3	O3	157.8°	143.2°
C12	C2	C3	O1	118.6°	111.7°
C12	C2	C3	H2	122.9°	122.5°
C12	C2	O1	H2	124.8°	125.0°
C12	C2	O1	C11	21.3°	6.5°
C2	C12	C13	H13	136.2°	141.4°
C2	C12	C13	H13A	22.8°	5.2°
C12	C2	C3	H3	82.7°	95.3°
C14	C5	C4	C6	126.9°	126.2°
C14	C5	C4	C3	136.9°	151.0°
C14	C5	C6	C11	167.3°	131.9°
C14	C5	C6	C7	67.8°	12.9°
C14	C5	C6	C15	61.6°	109.1°
C5	C14	H14	H14A	120.0°	120.0°
C5	C14	H14	H14B	120.0°	120.0°
C5	C14	H14A	H14B	120.0°	120.0°
C14	C5	C4	H4	16.9°	31.9°
C14	C5	C4	H4A	101.9°	89.8°
C5	C4	C3	H4	120.0°	119.1°
C5	C4	C3	H4A	121.2°	119.2°
C5	C4	C3	O3	128.8°	117.1°
C5	C4	C3	C2	12.4°	2.1°
C4	C5	C6	C11	66.8°	101.9°
C4	C5	C6	C7	166.3°	139.1°
C4	C5	C6	C15	64.3°	17.1°
C4	C5	C14	H14	55.0°	177.8°
C4	C5	C14	H14A	175.0°	62.1°
C4	C5	C14	H14B	65.0°	57.9°
C5	C4	H4	H4A	121.3°	121.7°
C5	C4	C3	H3	111.4°	121.5°
C6	C5	C4	C3	96.2°	82.9°
C5	C6	C11	O1	0.6°	58.6°
C5	C6	C11	C10	162.1°	176.6°
C5	C6	C11	C7	117.9°	120.2°
C5	C6	C11	C15	129.7°	119.4°
C5	C6	C7	C8	175.5°	179.8°
C5	C6	C7	O4	56.9°	60.4°
C5	C6	C7	C15	130.1°	122.0°
C5	C6	C15	O6	128.7°	180.0°
C6	C5	C14	H14	179.1°	60.3°
C6	C5	C14	H14A	59.2°	59.8°
C6	C5	C14	H14B	60.9°	179.8°
C6	C5	C4	H4	143.8°	158.0°
C6	C5	C4	H4A	25.0°	36.3°
C5	C6	C11	H11	101.3°	58.8°
C5	C6	C7	H7	58.7°	60.8°
C5	C6	C15	H15	111.3°	60.0°
C5	C6	C15	H15A	7.9°	60.0°
C4	C3	O3	C2	115.1°	117.1°
C4	C3	O3	H3	121.0°	121.4°
C4	C3	C2	H3	120.6°	119.3°
C4	C3	C2	O1	80.7°	87.8°
C3	C4	H4	H4A	121.2°	121.7°
C4	C3	O3	HO3	48.1°	61.5°
C4	C3	C2	H2	160.8°	146.4°
O3	C3	C2	H3	119.5°	121.5°
O3	C3	C2	O1	39.3°	31.4°
O3	C3	C4	H4	111.2°	123.7°
O3	C3	C4	H4A	7.6°	2.0°
O3	C3	C2	H2	79.3°	94.3°
C3	C2	O1	H2	127.8°	125.5°
C3	C2	O1	C11	86.2°	103.0°
C2	C3	C4	H4	132.4°	117.0°
C2	C3	C4	H4A	108.8°	121.3°
C2	C3	O3	HO3	67.0°	178.5°
C2	O1	C11	C10	174.1°	176.9°
C2	O1	C11	C6	10.1°	59.3°
O1	C2	C3	H3	158.8°	152.9°
C2	O1	C11	H11	75.4°	57.5°
O1	C11	C10	C6	163.8°	123.4°
O1	C11	C10	H11	112.5°	119.4°
O1	C11	C6	H11	100.7°	117.4°
O1	C11	C10	C9	144.8°	148.5°
O1	C11	C6	C7	117.3°	178.8°
O1	C11	C6	C15	130.3°	60.7°
C11	O1	C2	H2	146.1°	131.5°
O1	C11	C10	H10	35.2°	31.5°
C10	C11	C6	H11	96.6°	117.8°
C11	C10	C9	H10	180.0°	180.0°
C11	C10	C9	C16	177.5°	179.2°
C11	C10	C9	C8	4.0°	0.8°
C10	C11	C6	C7	79.9°	56.4°
C10	C11	C6	C15	32.4°	64.1°
C6	C11	C10	C9	51.4°	25.1°
C11	C6	C7	C8	62.0°	62.1°
C11	C6	C7	O4	170.4°	178.4°
C11	C6	C7	C15	116.3°	120.0°
C11	C6	C15	O6	101.9°	62.3°
C6	C11	C10	H10	128.7°	154.9°
C11	C6	C7	H7	54.8°	57.2°
C11	C6	C15	H15	18.1°	57.7°
C11	C6	C15	H15A	137.2°	177.7°
C10	C9	C16	C8	178.5°	180.0°
C10	C9	C8	O5	178.8°	171.6°
C10	C9	C8	C7	1.0°	8.4°
C9	C10	C11	H11	32.3°	92.1°
C10	C9	C16	H16	154.9°	90.0°
C10	C9	C16	H16A	85.1°	150.0°
C10	C9	C16	H16B	34.9°	30.0°
C16	C9	C8	O5	0.3°	8.4°
C16	C9	C8	C7	179.5°	171.6°
C16	C9	C10	H10	2.4°	0.8°
C9	C16	H16	H16A	120.0°	120.0°
C9	C16	H16	H16B	120.0°	120.0°
C9	C16	H16A	H16B	120.0°	120.1°
C9	C8	O5	C7	179.8°	180.0°
C9	C8	C7	O4	163.9°	158.6°
C9	C8	C7	C6	38.0°	39.0°
C8	C9	C10	H10	176.1°	179.2°
C8	C9	C16	H16	23.6°	89.9°
C8	C9	C16	H16A	96.4°	30.0°
C8	C9	C16	H16B	143.6°	150.1°
C9	C8	C7	H7	80.9°	80.2°
O5	C8	C7	O4	16.0°	21.5°
O5	C8	C7	C6	141.8°	141.0°
O5	C8	C7	H7	99.3°	99.8°
C8	C7	O4	C6	125.1°	117.6°
C8	C7	O4	H7	116.2°	121.3°
C8	C7	C6	H7	116.8°	119.3°
C8	C7	C6	C15	54.3°	57.9°
C8	C7	O4	HO4	177.9°	60.0°
O4	C7	C6	H7	115.6°	121.2°
O4	C7	C6	C15	73.2°	61.6°
C7	C6	C15	O6	3.5°	57.5°
C7	C6	C11	H11	16.6°	61.4°
C6	C7	O4	HO4	57.0°	177.6°
C7	C6	C15	H15	116.5°	177.5°
C7	C6	C15	H15A	124.4°	62.5°
C6	C15	O6	H15	120.0°	120.0°
C6	C15	O6	H15A	120.9°	120.0°
C15	C6	C11	H11	129.0°	178.1°
C15	C6	C7	H7	171.1°	177.2°
C6	C15	H15	H15A	120.9°	120.0°
C6	C15	O6	HO6	2.0°	180.0°
O6	C15	H15	H15A	120.9°	120.0°
H14	C14	H14A	H14B	120.0°	120.0°
H4	C4	C3	H3	8.6°	2.3°
H4A	C4	C3	H3	127.4°	119.4°
H3	C3	O3	HO3	169.0°	59.9°
H3	C3	C2	H2	40.2°	27.1°
H11	C11	C10	H10	147.7°	87.9°
H16	C16	H16A	H16B	120.0°	120.0°
H7	C7	O4	HO4	61.7°	61.3°
H15	C15	O6	HO6	118.0°	60.0°
H15A	C15	O6	HO6	122.9°	60.0°

Definition date:	2007-11-26
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3B2S