BG3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.50Å	1.57Å
C1	O1	doub	1.22Å	1.23Å
C1	O5	sing	1.36Å	126.45Å
C2	C3	sing	1.52Å	1.50Å
C2	N1	sing	1.46Å	1.47Å
C2	H2	sing	1.09Å	1.12Å
C3	C4	sing	1.53Å	1.50Å
C3	C6	sing	1.53Å	1.48Å
C3	H3	sing	1.10Å	1.11Å
C4	C5	sing	1.53Å	1.56Å
C4	H41	sing	1.10Å	1.12Å
C4	H42	sing	1.10Å	1.12Å
C5	N1	sing	1.46Å	1.52Å
C5	S1	sing	1.77Å	1.80Å
C5	H5	sing	1.10Å	1.12Å
C6	H61	sing	1.09Å	1.11Å
C6	H62	sing	1.09Å	1.11Å
C6	H63	sing	1.09Å	1.11Å
N1	HN1	sing	1.02Å	1.02Å
S1	O2	doub	1.45Å	1.48Å
S1	O3	doub	1.45Å	1.47Å
S1	O4	sing	1.63Å	1.47Å
O4	HO4	sing	0.99Å	0.95Å
O5	HO5	sing	0.98Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	O1	122.6°	125.1°
C2	C1	O5	102.1°	110.7°
C1	C2	C3	118.4°	112.4°
C1	C2	N1	109.4°	108.8°
C1	C2	H2	102.3°	107.6°
O1	C1	O5	89.9°	124.2°
C1	O5	HO5	102.1°	111.9°
C3	C2	N1	106.5°	104.0°
C3	C2	H2	105.4°	112.6°
C2	C3	C4	99.3°	103.7°
C2	C3	C6	113.2°	111.8°
C2	C3	H3	113.5°	112.1°
N1	C2	H2	115.1°	111.4°
C2	N1	C5	98.1°	107.6°
C2	N1	HN1	116.6°	112.6°
C4	C3	C6	108.9°	110.9°
C4	C3	H3	117.5°	110.1°
C3	C4	C5	94.8°	105.6°
C3	C4	H41	117.9°	111.8°
C3	C4	H42	117.9°	109.0°
C6	C3	H3	104.7°	108.2°
C3	C6	H61	110.9°	110.6°
C3	C6	H62	113.2°	110.6°
C3	C6	H63	110.8°	110.6°
C5	C4	H41	118.0°	113.9°
C5	C4	H42	118.0°	109.0°
C4	C5	N1	111.1°	106.2°
C4	C5	S1	110.6°	111.9°
C4	C5	H5	107.9°	109.9°
H41	C4	H42	92.3°	107.4°
N1	C5	S1	110.5°	112.6°
N1	C5	H5	108.1°	110.4°
C5	N1	HN1	116.6°	111.7°
S1	C5	H5	108.5°	106.0°
C5	S1	O2	108.0°	108.7°
C5	S1	O3	108.2°	108.6°
C5	S1	O4	108.3°	97.2°
H61	C6	H62	110.8°	108.3°
H61	C6	H63	99.5°	108.3°
H62	C6	H63	110.8°	108.3°
O2	S1	O3	112.9°	121.8°
O2	S1	O4	108.5°	108.9°
O3	S1	O4	110.9°	108.8°
S1	O4	HO4	108.3°	115.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	O1	O5	104.4°	179.8°
C1	C2	C3	N1	123.7°	117.5°
C1	C2	C3	H2	113.6°	121.8°
C1	C2	N1	H2	114.5°	118.4°
C1	C2	C3	C4	178.6°	84.4°
C1	C2	C3	C6	66.1°	156.1°
C1	C2	C3	H3	53.1°	34.4°
C1	C2	N1	C5	160.4°	84.0°
C1	C2	N1	HN1	74.3°	39.6°
C2	C1	O5	HO5	180.0°	179.9°
O1	C1	C2	C3	122.1°	115.4°
O1	C1	C2	N1	115.7°	0.8°
O1	C1	C2	H2	6.9°	120.0°
O1	C1	O5	HO5	56.6°	0.1°
O5	C1	C2	C3	140.1°	64.8°
O5	C1	C2	N1	17.9°	179.4°
O5	C1	C2	H2	104.7°	59.8°
C3	C2	N1	H2	116.4°	121.6°
C2	C3	C4	C6	118.6°	120.1°
C2	C3	C4	H3	122.8°	120.1°
C2	C3	C6	H3	124.1°	123.9°
C2	C3	C4	C5	48.8°	18.7°
C2	C3	C4	H41	174.0°	143.2°
C2	C3	C4	H42	76.5°	98.3°
C3	C2	N1	C5	31.4°	36.0°
C2	C3	C6	H61	54.7°	51.9°
C2	C3	C6	H62	180.0°	171.9°
C2	C3	C6	H63	54.7°	68.1°
C3	C2	N1	HN1	156.7°	159.5°
N1	C2	C3	C4	54.9°	33.1°
N1	C2	C3	C6	170.3°	86.4°
N1	C2	C3	H3	70.6°	151.9°
C2	N1	C5	C4	1.6°	23.9°
C2	N1	C5	HN1	125.3°	124.1°
C2	N1	C5	S1	124.8°	146.7°
C2	N1	C5	H5	116.6°	95.1°
H2	C2	C3	C4	67.8°	153.9°
H2	C2	C3	C6	47.5°	34.3°
H2	C2	C3	H3	166.6°	87.4°
H2	C2	N1	C5	85.1°	157.6°
H2	C2	N1	HN1	40.2°	78.9°
C4	C3	C6	H3	126.4°	120.9°
C3	C4	C5	H41	125.2°	123.1°
C3	C4	C5	H42	125.2°	117.0°
C3	C4	H41	H42	123.5°	119.5°
C3	C4	C5	N1	32.5°	2.3°
C3	C4	C5	S1	155.7°	125.5°
C3	C4	C5	H5	85.8°	117.1°
C4	C3	C6	H61	164.2°	167.1°
C4	C3	C6	H62	70.5°	72.9°
C4	C3	C6	H63	54.7°	47.1°
C6	C3	C4	C5	167.3°	101.4°
C6	C3	C4	H41	67.4°	23.0°
C6	C3	C4	H42	42.1°	141.5°
C3	C6	H61	H62	126.6°	121.4°
C3	C6	H61	H63	116.7°	121.3°
C3	C6	H62	H63	125.3°	121.3°
H3	C3	C4	C5	74.0°	138.8°
H3	C3	C4	H41	51.3°	96.8°
H3	C3	C4	H42	160.7°	21.8°
H3	C3	C6	H61	69.4°	72.0°
H3	C3	C6	H62	55.9°	48.0°
H3	C3	C6	H63	178.9°	168.0°
C5	C4	H41	H42	123.6°	120.8°
C4	C5	N1	S1	123.2°	122.8°
C4	C5	N1	H5	118.2°	119.1°
C4	C5	S1	H5	118.2°	119.7°
C4	C5	N1	HN1	123.7°	148.0°
C4	C5	S1	O2	56.8°	60.0°
C4	C5	S1	O3	179.3°	74.5°
C4	C5	S1	O4	60.4°	172.8°
H41	C4	C5	N1	157.8°	120.8°
H41	C4	C5	S1	79.1°	2.4°
H41	C4	C5	H5	39.5°	119.8°
H42	C4	C5	N1	92.7°	119.3°
H42	C4	C5	S1	30.4°	117.5°
H42	C4	C5	H5	149.0°	0.1°
N1	C5	S1	H5	118.3°	120.8°
N1	C5	S1	O2	179.7°	179.5°
N1	C5	S1	O3	57.2°	45.1°
N1	C5	S1	O4	63.1°	67.6°
S1	C5	N1	HN1	0.5°	89.2°
C5	S1	O2	O3	119.6°	127.2°
C5	S1	O2	O4	117.2°	104.8°
C5	S1	O3	O4	118.6°	104.7°
C5	S1	O4	HO4	180.0°	71.3°
H5	C5	N1	HN1	118.1°	28.9°
H5	C5	S1	O2	61.4°	59.7°
H5	C5	S1	O3	61.2°	165.8°
H5	C5	S1	O4	178.6°	53.1°
H61	C6	H62	H63	109.4°	117.3°
O2	S1	O3	O4	121.9°	128.0°
O2	S1	O4	HO4	63.0°	41.3°
O3	S1	O4	HO4	61.4°	176.2°

Definition date:	2004-07-14
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1TV4