82S

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C3	C4	sing	1.56Å	1.53Å
C3	C2	sing	1.55Å	1.54Å
BR1	C2	sing	1.97Å	1.97Å
C4	C5	sing	1.56Å	1.53Å
C4	C7	sing	1.57Å	1.50Å
C2	C1	sing	1.56Å	1.52Å
C9	C7	sing	1.53Å	1.53Å
C5	C6	sing	1.55Å	1.54Å
C7	C1	sing	1.57Å	1.49Å
C7	C8	sing	1.53Å	1.53Å
C1	C6	sing	1.56Å	1.52Å
C1	C10	sing	1.53Å	1.54Å
C2	H1	sing	1.09Å	1.10Å
C3	H2	sing	1.09Å	1.10Å
C3	H3	sing	1.09Å	1.10Å
C4	H4	sing	1.09Å	1.10Å
C5	H5	sing	1.09Å	1.10Å
C5	H6	sing	1.09Å	1.10Å
C6	H7	sing	1.09Å	1.10Å
C6	H8	sing	1.09Å	1.10Å
C8	H9	sing	1.09Å	1.10Å
C8	H10	sing	1.09Å	1.10Å
C8	H11	sing	1.09Å	1.10Å
C9	H12	sing	1.09Å	1.10Å
C9	H13	sing	1.09Å	1.10Å
C9	H14	sing	1.09Å	1.10Å
C10	H15	sing	1.09Å	1.10Å
C10	H16	sing	1.09Å	1.10Å
C10	H17	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C4	C3	C2	103.7°	104.6°
C3	C4	C5	108.2°	104.5°
C3	C4	C7	100.9°	100.7°
C4	C3	H2	110.9°	110.4°
C4	C3	H3	110.9°	110.4°
C3	C4	H4	114.9°	115.9°
C3	C2	BR1	110.5°	110.5°
C3	C2	C1	101.6°	104.7°
C3	C2	H1	113.1°	110.4°
C2	C3	H2	110.9°	110.4°
C2	C3	H3	110.9°	110.4°
BR1	C2	C1	110.5°	110.4°
BR1	C2	H1	107.8°	110.4°
C5	C4	C7	100.8°	100.7°
C4	C5	C6	103.7°	104.6°
C5	C4	H4	114.9°	115.9°
C4	C5	H5	110.9°	110.4°
C4	C5	H6	110.9°	110.4°
C4	C7	C9	112.0°	112.1°
C4	C7	C1	95.2°	96.1°
C4	C7	C8	111.8°	112.0°
C7	C4	H4	115.4°	116.8°
C2	C1	C7	102.7°	100.6°
C2	C1	C6	109.0°	104.5°
C2	C1	C10	113.3°	116.0°
C1	C2	H1	113.3°	110.4°
C9	C7	C1	112.1°	112.0°
C9	C7	C8	112.6°	111.8°
C7	C9	H12	109.5°	109.5°
C7	C9	H13	109.5°	109.5°
C7	C9	H14	109.5°	109.5°
C5	C6	C1	101.4°	104.7°
C6	C5	H5	110.9°	110.4°
C6	C5	H6	110.9°	110.4°
C5	C6	H7	111.5°	110.4°
C5	C6	H8	111.5°	110.4°
C1	C7	C8	111.9°	112.0°
C7	C1	C6	102.6°	100.6°
C7	C1	C10	114.9°	116.2°
C7	C8	H9	109.5°	109.5°
C7	C8	H10	109.5°	109.4°
C7	C8	H11	109.5°	109.5°
C6	C1	C10	113.3°	116.6°
C1	C6	H7	111.5°	110.4°
C1	C6	H8	111.4°	110.5°
C1	C10	H15	109.5°	109.5°
C1	C10	H16	109.5°	109.5°
C1	C10	H17	109.4°	109.5°
H2	C3	H3	109.5°	110.5°
H5	C5	H6	109.5°	110.5°
H7	C6	H8	109.5°	110.3°
H9	C8	H10	109.5°	109.5°
H9	C8	H11	109.5°	109.5°
H10	C8	H11	109.5°	109.5°
H12	C9	H13	109.5°	109.4°
H12	C9	H14	109.5°	109.5°
H13	C9	H14	109.5°	109.5°
H15	C10	H16	109.5°	109.5°
H15	C10	H17	109.5°	109.4°
H16	C10	H17	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C4	C3	C2	H2	119.1°	118.8°
C4	C3	C2	H3	119.1°	118.8°
C4	C3	C2	BR1	117.4°	118.8°
C3	C4	C5	C7	105.4°	104.1°
C3	C4	C5	H4	129.8°	128.9°
C3	C4	C7	H4	124.4°	126.4°
C4	C3	C2	C1	0.2°	0.0°
C3	C4	C7	C9	60.9°	63.2°
C3	C4	C5	C6	70.4°	70.3°
C3	C4	C7	C1	55.5°	53.6°
C3	C4	C7	C8	171.6°	170.3°
C4	C3	C2	H1	121.6°	118.8°
C4	C3	H2	H3	122.7°	122.4°
C3	C4	C5	H5	170.5°	170.9°
C3	C4	C5	H6	48.7°	48.5°
C3	C2	BR1	C1	111.6°	115.3°
C3	C2	BR1	H1	124.1°	122.4°
C2	C3	C4	C5	70.5°	70.3°
C2	C3	C4	C7	34.9°	33.8°
C3	C2	C1	H1	121.6°	118.8°
C3	C2	C1	C7	35.0°	33.8°
C3	C2	C1	C6	73.3°	70.2°
C3	C2	C1	C10	159.5°	160.0°
C2	C3	H2	H3	122.7°	122.4°
C2	C3	C4	H4	159.7°	160.8°
BR1	C2	C1	H1	121.1°	122.3°
BR1	C2	C1	C7	82.2°	85.2°
BR1	C2	C1	C6	169.4°	170.8°
BR1	C2	C1	C10	42.3°	41.1°
BR1	C2	C3	H2	123.5°	0.1°
BR1	C2	C3	H3	1.6°	122.4°
C5	C4	C7	H4	124.4°	126.4°
C5	C4	C7	C9	172.1°	170.3°
C4	C5	C6	H5	119.1°	118.8°
C4	C5	C6	H6	119.1°	118.7°
C5	C4	C7	C1	55.7°	53.6°
C5	C4	C7	C8	60.4°	63.1°
C4	C5	C6	C1	0.3°	0.0°
C5	C4	C3	H2	48.6°	171.0°
C5	C4	C3	H3	170.5°	48.5°
C4	C5	H5	H6	122.7°	122.3°
C4	C5	C6	H7	119.0°	118.9°
C4	C5	C6	H8	118.3°	118.9°
C4	C7	C1	C2	56.5°	53.6°
C4	C7	C9	C1	105.6°	106.7°
C4	C7	C9	C8	127.1°	126.7°
C7	C4	C5	C6	35.0°	33.8°
C4	C7	C1	C8	116.0°	116.7°
C4	C7	C1	C6	56.7°	53.5°
C4	C7	C1	C10	179.9°	179.6°
C7	C4	C3	H2	153.9°	85.0°
C7	C4	C3	H3	84.2°	152.6°
C7	C4	C5	H5	84.0°	85.0°
C7	C4	C5	H6	154.1°	152.6°
C4	C7	C8	H9	180.0°	58.5°
C4	C7	C8	H10	60.0°	178.5°
C4	C7	C8	H11	60.0°	61.5°
C4	C7	C9	H12	180.0°	73.7°
C4	C7	C9	H13	60.0°	166.3°
C4	C7	C9	H14	60.0°	46.3°
C2	C1	C7	C9	59.8°	63.2°
C2	C1	C6	C5	73.3°	70.2°
C2	C1	C7	C6	113.1°	107.1°
C2	C1	C7	C10	123.5°	126.1°
C2	C1	C7	C8	172.5°	170.3°
C2	C1	C6	C10	127.2°	129.4°
C1	C2	C3	H2	119.3°	118.8°
C1	C2	C3	H3	118.8°	118.8°
C2	C1	C6	H7	168.0°	170.9°
C2	C1	C6	H8	45.4°	48.6°
C2	C1	C10	H15	180.0°	59.0°
C2	C1	C10	H16	60.0°	179.0°
C2	C1	C10	H17	60.0°	61.0°
C9	C7	C1	C8	127.6°	126.5°
C9	C7	C1	C6	173.0°	170.3°
C9	C7	C1	C10	63.6°	62.9°
C9	C7	C4	H4	63.5°	63.3°
C9	C7	C8	H9	52.8°	174.8°
C9	C7	C8	H10	67.2°	54.8°
C9	C7	C8	H11	172.8°	65.2°
C7	C9	H12	H13	120.0°	120.0°
C7	C9	H12	H14	120.0°	120.0°
C7	C9	H13	H14	120.0°	120.0°
C5	C6	C1	C7	35.0°	33.8°
C5	C6	C1	H7	118.7°	118.8°
C5	C6	C1	H8	118.7°	118.9°
C5	C6	C1	C10	159.5°	160.4°
C6	C5	C4	H4	159.8°	160.8°
C6	C5	H5	H6	122.7°	122.5°
C5	C6	H7	H8	123.8°	122.3°
C7	C1	C6	C10	124.5°	126.6°
C7	C1	C2	H1	156.7°	152.6°
C1	C7	C4	H4	179.9°	180.0°
C7	C1	C6	H7	83.7°	85.1°
C7	C1	C6	H8	153.7°	152.6°
C1	C7	C8	H9	74.6°	48.1°
C1	C7	C8	H10	165.4°	71.9°
C1	C7	C8	H11	45.4°	168.1°
C1	C7	C9	H12	74.4°	179.6°
C1	C7	C9	H13	45.6°	59.6°
C1	C7	C9	H14	165.6°	60.4°
C7	C1	C10	H15	62.4°	58.9°
C7	C1	C10	H16	177.6°	61.1°
C7	C1	C10	H17	57.6°	178.9°
C8	C7	C1	C6	59.4°	63.2°
C8	C7	C1	C10	64.0°	63.7°
C8	C7	C4	H4	64.0°	63.3°
C7	C8	H9	H10	120.0°	120.0°
C7	C8	H9	H11	120.0°	120.0°
C7	C8	H10	H11	120.0°	120.0°
C8	C7	C9	H12	52.9°	53.0°
C8	C7	C9	H13	172.9°	67.0°
C8	C7	C9	H14	67.1°	173.0°
C6	C1	C2	H1	48.3°	48.6°
C1	C6	C5	H5	118.8°	118.8°
C1	C6	C5	H6	119.4°	118.7°
C1	C6	H7	H8	123.7°	122.4°
C6	C1	C10	H15	55.1°	177.4°
C6	C1	C10	H16	64.9°	57.3°
C6	C1	C10	H17	175.1°	62.7°
C10	C1	C2	H1	78.8°	81.2°
C10	C1	C6	H7	40.8°	41.6°
C10	C1	C6	H8	81.8°	80.8°
C1	C10	H15	H16	120.0°	120.0°
C1	C10	H15	H17	120.0°	120.0°
C1	C10	H16	H17	120.0°	120.0°
H1	C2	C3	H2	2.5°	122.5°
H1	C2	C3	H3	119.3°	0.0°
H2	C3	C4	H4	81.2°	42.1°
H3	C3	C4	H4	40.6°	80.4°
H4	C4	C5	H5	40.7°	42.0°
H4	C4	C5	H6	81.1°	80.4°
H5	C5	C6	H7	0.1°	0.1°
H5	C5	C6	H8	122.6°	122.3°
H6	C5	C6	H7	121.9°	122.4°
H6	C5	C6	H8	0.7°	0.2°
H9	C8	H10	H11	120.0°	120.0°
H12	C9	H13	H14	120.0°	120.0°
H15	C10	H16	H17	120.0°	119.9°

Release date:	2017-04-12
Definition date:	2016-12-20
Last modified:	2019-12-11
Release status:	REL
Processing site:	RCSB
Derived from:	5UAP