HS1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C11	sing	1.46Å	1.47Å
N1	C8	sing	1.46Å	1.49Å
N1	S1	sing	1.66Å	1.63Å
C2	C4	doub	1.39Å	1.40Å	Aromatic
C2	C1	sing	1.38Å	1.40Å	Aromatic
N2	C9	sing	1.35Å	1.33Å
N2	O5	doub	1.22Å	1.40Å
C4	O3	sing	1.36Å	1.38Å
C4	C7	sing	1.39Å	1.41Å	Aromatic
C5	C3	sing	1.38Å	1.40Å	Aromatic
C5	C7	doub	1.38Å	1.40Å	Aromatic
C6	C8	sing	1.53Å	1.53Å
C6	O6	sing	1.43Å	1.42Å
C6	C12	sing	1.53Å	1.52Å
O1	S1	doub	1.42Å	1.44Å
O2	S1	doub	1.42Å	1.44Å
O3	C10	sing	1.43Å	1.43Å
O4	C12	sing	1.43Å	1.43Å
O7	C9	doub	1.21Å	1.23Å
C9	C11	sing	1.51Å	1.52Å
S1	C3	sing	1.76Å	1.61Å
C3	C1	doub	1.38Å	1.41Å	Aromatic
C2	H2	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.09Å	1.10Å
O4	HO4	sing	0.97Å	0.95Å
C11	H11	sing	1.09Å	1.10Å
C11	H11A	sing	1.09Å	1.10Å
C8	H8	sing	1.09Å	1.10Å
C8	H8A	sing	1.09Å	1.10Å
O6	HO6	sing	0.97Å	0.95Å
C12	H12	sing	1.09Å	1.10Å
C12	H12A	sing	1.09Å	1.10Å
C7	H7	sing	1.08Å	1.08Å
C10	H10	sing	1.09Å	1.10Å
C10	H10A	sing	1.09Å	1.10Å
C10	H10B	sing	1.09Å	1.10Å
C1	H1	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C11	N1	C8	119.3°	120.0°
C11	N1	S1	116.0°	120.0°
N1	C11	C9	98.1°	109.5°
N1	C11	H11	113.4°	109.5°
N1	C11	H11A	115.7°	109.5°
C8	N1	S1	116.1°	120.0°
N1	C8	C6	121.9°	109.5°
N1	C8	H8	105.5°	109.5°
N1	C8	H8A	102.6°	109.5°
N1	S1	O1	113.1°	106.4°
N1	S1	O2	110.9°	106.4°
N1	S1	C3	107.3°	107.2°
C4	C2	C1	119.5°	120.0°
C2	C4	O3	122.1°	120.1°
C2	C4	C7	119.4°	119.9°
C4	C2	H2	120.2°	120.0°
C2	C1	C3	121.3°	120.0°
C1	C2	H2	120.3°	120.0°
C2	C1	H1	119.4°	120.0°
C9	N2	O5	118.1°	120.0°
N2	C9	O7	121.1°	119.9°
N2	C9	C11	118.1°	120.0°
O3	C4	C7	118.5°	120.0°
C4	O3	C10	122.4°	117.0°
C4	C7	C5	121.0°	119.9°
C4	C7	H7	119.5°	120.0°
C3	C5	C7	120.0°	120.1°
C5	C3	S1	120.4°	119.9°
C5	C3	C1	118.8°	120.1°
C3	C5	H5	120.0°	120.0°
C7	C5	H5	120.0°	119.9°
C5	C7	H7	119.5°	120.1°
C8	C6	O6	111.4°	109.4°
C8	C6	C12	110.0°	109.5°
C8	C6	H6	108.2°	109.5°
C6	C8	H8	105.5°	109.5°
C6	C8	H8A	102.6°	109.5°
O6	C6	C12	110.4°	109.5°
O6	C6	H6	107.7°	109.5°
C6	O6	HO6	109.5°	114.0°
C6	C12	O4	107.9°	109.4°
C12	C6	H6	109.2°	109.5°
C6	C12	H12	110.0°	109.5°
C6	C12	H12A	110.4°	109.5°
O1	S1	O2	110.3°	123.2°
O1	S1	C3	106.0°	106.4°
O2	S1	C3	109.0°	106.4°
O3	C10	H10	109.5°	109.5°
O3	C10	H10A	109.5°	109.5°
O3	C10	H10B	109.5°	109.4°
C12	O4	HO4	109.5°	114.0°
O4	C12	H12	110.0°	109.5°
O4	C12	H12A	110.4°	109.5°
O7	C9	C11	120.8°	120.0°
C9	C11	H11	113.5°	109.5°
C9	C11	H11A	115.7°	109.4°
S1	C3	C1	120.7°	119.9°
C3	C1	H1	119.4°	120.0°
H11	C11	H11A	101.1°	109.4°
H8	C8	H8A	119.9°	109.4°
H12	C12	H12A	108.2°	109.5°
H10	C10	H10A	109.5°	109.5°
H10	C10	H10B	109.5°	109.5°
H10A	C10	H10B	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C11	N1	C8	S1	146.6°	179.7°
N1	C11	C9	N2	131.3°	180.0°
C11	N1	C8	C6	49.5°	85.0°
C11	N1	S1	O1	136.2°	156.5°
C11	N1	S1	O2	11.7°	23.6°
N1	C11	C9	O7	47.0°	0.0°
N1	C11	C9	H11	120.0°	120.0°
N1	C11	C9	H11A	123.8°	120.0°
C11	N1	S1	C3	107.3°	90.0°
N1	C11	H11	H11A	124.6°	120.0°
C11	N1	C8	H8	70.5°	155.0°
C11	N1	C8	H8A	163.3°	35.0°
N1	C8	C6	H8	120.0°	120.0°
N1	C8	C6	H8A	113.7°	120.1°
N1	C8	C6	O6	51.9°	60.0°
N1	C8	C6	C12	70.8°	180.0°
C8	N1	S1	O1	11.5°	23.3°
C8	N1	S1	O2	136.0°	156.2°
C8	N1	C11	C9	111.4°	85.0°
C8	N1	S1	C3	105.0°	90.3°
N1	C8	C6	H6	170.1°	60.0°
C8	N1	C11	H11	8.7°	155.0°
C8	N1	C11	H11A	124.8°	35.0°
N1	C8	H8	H8A	114.9°	120.0°
N1	S1	C3	C5	96.2°	90.0°
S1	N1	C8	C6	97.0°	94.7°
N1	S1	O1	O2	124.8°	122.9°
N1	S1	O1	C3	117.3°	114.1°
N1	S1	O2	C3	117.9°	114.1°
S1	N1	C11	C9	102.0°	95.3°
N1	S1	C3	C1	86.4°	90.0°
S1	N1	C11	H11	137.9°	24.8°
S1	N1	C11	H11A	21.7°	144.8°
S1	N1	C8	H8	143.0°	25.3°
S1	N1	C8	H8A	16.7°	145.2°
C4	C2	C1	H2	180.0°	179.8°
C2	C4	O3	C7	179.1°	180.0°
C2	C4	C7	C5	0.1°	0.0°
C2	C4	O3	C10	21.7°	180.0°
C4	C2	C1	C3	0.2°	0.1°
C2	C4	C7	H7	179.9°	180.0°
C4	C2	C1	H1	179.8°	180.0°
C1	C2	C4	O3	179.3°	180.0°
C1	C2	C4	C7	0.1°	0.0°
C2	C1	C3	C5	0.7°	0.1°
C2	C1	C3	S1	178.0°	179.9°
C2	C1	C3	H1	180.0°	179.9°
N2	C9	O7	C11	178.2°	180.0°
N2	C9	C11	H11	108.7°	60.0°
N2	C9	C11	H11A	7.5°	60.0°
O5	N2	C9	O7	2.0°	0.0°
O5	N2	C9	C11	179.8°	180.0°
O3	C4	C7	C5	179.2°	180.0°
O3	C4	C2	H2	0.7°	0.2°
O3	C4	C7	H7	0.8°	0.0°
C4	O3	C10	H10	149.5°	60.0°
C4	O3	C10	H10A	29.5°	60.0°
C4	O3	C10	H10B	90.5°	180.0°
C4	C7	C5	C3	0.3°	0.0°
C4	C7	C5	H7	180.0°	180.0°
C7	C4	O3	C10	157.4°	0.0°
C7	C4	C2	H2	179.9°	179.8°
C4	C7	C5	H5	179.6°	180.0°
C3	C5	C7	H5	180.0°	180.0°
C5	C3	S1	O1	142.7°	23.5°
C5	C3	S1	O2	24.0°	156.5°
C5	C3	S1	C1	177.3°	180.0°
C3	C5	C7	H7	179.7°	180.0°
C5	C3	C1	H1	179.4°	180.0°
C7	C5	C3	S1	178.1°	180.0°
C7	C5	C3	C1	0.7°	0.0°
C8	C6	O6	C12	122.5°	120.0°
C8	C6	O6	H6	118.4°	120.0°
C8	C6	C12	H6	118.5°	120.0°
C8	C6	C12	O4	62.4°	175.0°
C6	C8	H8	H8A	114.8°	120.0°
C8	C6	O6	HO6	150.5°	60.0°
C8	C6	C12	H12	57.6°	55.0°
C8	C6	C12	H12A	177.0°	65.0°
O6	C6	C12	H6	118.2°	120.0°
O6	C6	C12	O4	174.3°	65.0°
O6	C6	C8	H8	68.0°	180.0°
O6	C6	C8	H8A	165.7°	60.0°
O6	C6	C12	H12	65.7°	175.0°
O6	C6	C12	H12A	53.7°	54.9°
C6	C12	O4	H12	120.0°	120.0°
C6	C12	O4	H12A	120.7°	120.0°
C6	C12	O4	HO4	92.4°	180.0°
C12	C6	C8	H8	169.2°	60.0°
C12	C6	C8	H8A	43.0°	59.9°
C12	C6	O6	HO6	87.0°	60.0°
C6	C12	H12	H12A	120.7°	120.0°
O1	S1	O2	C3	116.0°	123.0°
O1	S1	C3	C1	34.7°	156.5°
O2	S1	C3	C1	153.3°	23.5°
O3	C10	H10	H10A	120.0°	120.0°
O3	C10	H10	H10B	120.0°	120.0°
O3	C10	H10A	H10B	120.0°	120.0°
O4	C12	C6	H6	56.1°	55.0°
O4	C12	H12	H12A	120.6°	120.0°
O7	C9	C11	H11	73.0°	120.1°
O7	C9	C11	H11A	170.7°	120.0°
C9	C11	H11	H11A	124.6°	119.9°
S1	C3	C5	H5	1.9°	0.0°
S1	C3	C1	H1	2.0°	0.0°
C3	C1	C2	H2	179.8°	179.7°
C1	C3	C5	H5	179.3°	180.0°
H2	C2	C1	H1	0.2°	0.2°
H5	C5	C7	H7	0.4°	0.0°
H6	C6	C8	H8	50.1°	60.0°
H6	C6	C8	H8A	76.2°	180.0°
H6	C6	O6	HO6	32.1°	180.0°
H6	C6	C12	H12	176.1°	65.0°
H6	C6	C12	H12A	64.5°	175.0°
HO4	O4	C12	H12	27.5°	60.0°
HO4	O4	C12	H12A	146.9°	60.0°
H10	C10	H10A	H10B	120.0°	120.0°

Definition date:	2008-11-04
Last modified:	2021-03-13
Release status:	REL
Processing site:	PDBJ
Derived from:	3F15