VWS

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	S1	doub	1.42Å	1.45Å
O2	S1	doub	1.42Å	1.46Å
S1	C1	sing	1.76Å	1.62Å
S1	N1	sing	1.66Å	1.60Å
C1	C3	doub	1.38Å	1.40Å	Aromatic
C1	C2	sing	1.38Å	1.45Å	Aromatic
C3	C4	sing	1.38Å	1.39Å	Aromatic
C2	C6	doub	1.38Å	1.42Å	Aromatic
N1	C12	sing	1.40Å	1.37Å
C4	C5	doub	1.38Å	1.39Å	Aromatic
C6	C5	sing	1.38Å	1.42Å	Aromatic
C5	CL1	sing	1.74Å	1.76Å
C12	C7	doub	1.39Å	1.43Å	Aromatic
C12	C11	sing	1.39Å	1.44Å	Aromatic
C7	C8	sing	1.38Å	1.42Å	Aromatic
C11	C10	doub	1.39Å	1.43Å	Aromatic
C8	C9	doub	1.39Å	1.43Å	Aromatic
C10	C9	sing	1.40Å	1.41Å	Aromatic
C10	C13	sing	1.48Å	1.43Å	Aromatic
C9	O3	sing	1.35Å	1.32Å	Aromatic
O4	C15	doub	1.21Å	1.25Å
C13	C15	sing	1.47Å	1.52Å
C13	C14	doub	1.36Å	1.41Å	Aromatic
O3	C14	sing	1.34Å	1.38Å	Aromatic
C15	O5	sing	1.35Å	1.26Å
C14	C16	sing	1.51Å	1.52Å
C4	H1	sing	1.08Å	1.08Å
C3	H2	sing	1.08Å	1.08Å
C6	H3	sing	1.08Å	1.08Å
C2	H4	sing	1.08Å	1.08Å
N1	H5	sing	0.97Å	1.00Å
C7	H6	sing	1.08Å	1.08Å
C8	H7	sing	1.08Å	1.08Å
C11	H8	sing	1.08Å	1.08Å
O5	H9	sing	0.97Å	0.95Å
C16	H10	sing	1.09Å	1.10Å
C16	H11	sing	1.09Å	1.10Å
C16	H12	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	S1	O2	87.7°	123.2°
O1	S1	C1	120.6°	106.3°
O1	S1	N1	124.1°	106.4°
O2	S1	C1	100.4°	106.4°
O2	S1	N1	92.3°	106.5°
C1	S1	N1	114.3°	107.2°
S1	C1	C3	114.8°	120.0°
S1	C1	C2	126.5°	120.0°
S1	N1	C12	131.8°	120.0°
S1	N1	H5	103.6°	119.9°
C3	C1	C2	118.8°	120.0°
C1	C3	C4	122.0°	120.0°
C1	C3	H2	119.0°	120.0°
C1	C2	C6	119.8°	120.0°
C1	C2	H4	120.1°	120.0°
C3	C4	C5	119.3°	120.0°
C3	C4	H1	120.3°	120.0°
C4	C3	H2	119.0°	120.0°
C2	C6	C5	118.0°	120.0°
C2	C6	H3	121.0°	120.0°
C6	C2	H4	120.1°	120.0°
N1	C12	C7	122.3°	120.0°
N1	C12	C11	117.5°	120.0°
C12	N1	H5	103.6°	120.0°
C4	C5	C6	122.1°	120.0°
C4	C5	CL1	113.4°	119.9°
C5	C4	H1	120.4°	120.0°
C6	C5	CL1	124.5°	120.0°
C5	C6	H3	121.0°	120.0°
C7	C12	C11	120.1°	120.0°
C12	C7	C8	120.2°	120.6°
C12	C7	H6	119.9°	119.7°
C12	C11	C10	119.6°	119.5°
C12	C11	H8	120.2°	120.2°
C7	C8	C9	118.9°	120.1°
C8	C7	H6	119.9°	119.7°
C7	C8	H7	120.6°	120.0°
C11	C10	C9	119.3°	120.4°
C11	C10	C13	136.8°	134.1°
C10	C11	H8	120.2°	120.3°
C8	C9	C10	121.9°	119.4°
C8	C9	O3	126.7°	133.0°
C9	C8	H7	120.6°	120.0°
C9	C10	C13	103.8°	105.5°
C10	C9	O3	111.4°	107.6°
C10	C13	C15	124.7°	127.2°
C10	C13	C14	108.1°	105.7°
C9	O3	C14	109.6°	111.4°
O4	C15	C13	122.5°	120.0°
O4	C15	O5	119.1°	120.0°
C15	C13	C14	127.2°	127.1°
C13	C15	O5	118.3°	120.0°
C13	C14	O3	107.1°	109.8°
C13	C14	C16	136.3°	125.1°
O3	C14	C16	116.7°	125.1°
C15	O5	H9	109.5°	117.0°
C14	C16	H10	109.5°	109.5°
C14	C16	H11	109.4°	109.4°
C14	C16	H12	109.4°	109.5°
H10	C16	H11	109.5°	109.5°
H10	C16	H12	109.5°	109.5°
H11	C16	H12	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	S1	O2	C1	120.7°	122.9°
O1	S1	O2	N1	124.1°	123.0°
O1	S1	C1	N1	169.1°	113.5°
O1	S1	C1	C3	67.0°	156.5°
O1	S1	C1	C2	114.9°	23.9°
O1	S1	N1	C12	167.7°	48.5°
O1	S1	N1	H5	69.5°	131.5°
O2	S1	C1	N1	97.3°	113.6°
O2	S1	C1	C3	160.6°	23.6°
O2	S1	C1	C2	21.3°	156.8°
O2	S1	N1	C12	78.9°	178.5°
O2	S1	N1	H5	158.3°	1.5°
S1	C1	C3	C2	178.3°	179.6°
S1	C1	C3	C4	178.4°	180.0°
S1	C1	C2	C6	177.9°	180.0°
C1	S1	N1	C12	23.6°	65.0°
S1	C1	C3	H2	1.5°	0.1°
S1	C1	C2	H4	2.1°	0.0°
C1	S1	N1	H5	99.2°	115.0°
N1	S1	C1	C3	102.1°	90.0°
N1	S1	C1	C2	76.0°	89.6°
S1	N1	C12	H5	122.8°	180.0°
S1	N1	C12	C7	62.3°	45.0°
S1	N1	C12	C11	120.1°	135.3°
C1	C3	C4	H2	180.0°	179.9°
C3	C1	C2	C6	0.2°	0.4°
C1	C3	C4	C5	0.7°	0.0°
C1	C3	C4	H1	179.3°	180.0°
C3	C1	C2	H4	179.8°	179.7°
C2	C1	C3	C4	0.2°	0.3°
C1	C2	C6	H4	180.0°	180.0°
C1	C2	C6	C5	0.1°	0.1°
C2	C1	C3	H2	179.8°	179.7°
C1	C2	C6	H3	180.0°	180.0°
C3	C4	C5	H1	180.0°	180.0°
C3	C4	C5	C6	1.0°	0.2°
C3	C4	C5	CL1	179.5°	180.0°
C2	C6	C5	C4	0.6°	0.2°
C2	C6	C5	H3	180.0°	179.9°
C2	C6	C5	CL1	179.9°	180.0°
N1	C12	C7	C11	177.5°	179.7°
N1	C12	C7	C8	177.5°	180.0°
N1	C12	C11	C10	177.3°	180.0°
N1	C12	C7	H6	2.5°	0.1°
N1	C12	C11	H8	2.7°	0.0°
C4	C5	C6	CL1	179.5°	179.7°
C5	C4	C3	H2	179.2°	180.0°
C4	C5	C6	H3	179.4°	179.7°
C6	C5	C4	H1	179.0°	179.7°
C5	C6	C2	H4	179.9°	179.9°
CL1	C5	C4	H1	0.5°	0.0°
CL1	C5	C6	H3	0.1°	0.0°
C12	C7	C8	H6	180.0°	179.9°
C7	C12	C11	C10	0.3°	0.3°
C12	C7	C8	C9	0.3°	0.1°
C7	C12	N1	H5	174.9°	135.0°
C12	C7	C8	H7	179.7°	180.0°
C7	C12	C11	H8	179.7°	179.7°
C11	C12	C7	C8	0.0°	0.4°
C12	C11	C10	H8	180.0°	180.0°
C12	C11	C10	C9	0.3°	0.0°
C12	C11	C10	C13	179.7°	180.0°
C11	C12	N1	H5	2.7°	44.7°
C11	C12	C7	H6	179.9°	179.8°
C7	C8	C9	H7	180.0°	179.9°
C7	C8	C9	C10	0.3°	0.2°
C7	C8	C9	O3	179.8°	179.9°
C11	C10	C9	C8	0.0°	0.3°
C11	C10	C9	C13	180.0°	180.0°
C11	C10	C9	O3	179.9°	179.8°
C11	C10	C13	C15	0.7°	0.0°
C11	C10	C13	C14	179.4°	180.0°
C8	C9	C10	O3	180.0°	179.9°
C8	C9	C10	C13	180.0°	179.8°
C8	C9	O3	C14	179.3°	179.6°
C9	C8	C7	H6	179.7°	180.0°
C9	C10	C13	C15	179.3°	180.0°
C9	C10	C13	C14	0.6°	0.0°
C10	C9	O3	C14	0.7°	0.2°
C10	C9	C8	H7	179.7°	179.7°
C9	C10	C11	H8	179.7°	180.0°
C13	C10	C9	O3	0.0°	0.1°
C10	C13	C15	O4	3.1°	90.0°
C10	C13	C15	C14	179.9°	180.0°
C10	C13	C14	O3	1.0°	0.1°
C10	C13	C15	O5	174.9°	90.0°
C10	C13	C14	C16	179.9°	180.0°
C13	C10	C11	H8	0.3°	0.1°
C9	O3	C14	C13	1.1°	0.2°
C9	O3	C14	C16	179.8°	179.9°
O3	C9	C8	H7	0.2°	0.2°
O4	C15	C13	O5	178.0°	180.0°
O4	C15	C13	C14	177.0°	90.0°
O4	C15	O5	H9	0.0°	0.0°
C15	C13	C14	O3	178.9°	179.8°
C15	C13	C14	C16	0.0°	0.0°
C13	C15	O5	H9	178.1°	180.0°
C13	C14	O3	C16	179.1°	179.8°
C14	C13	C15	O5	5.0°	90.0°
C13	C14	C16	H10	178.8°	90.0°
C13	C14	C16	H11	58.7°	150.0°
C13	C14	C16	H12	61.2°	30.0°
O3	C14	C16	H10	0.0°	89.8°
O3	C14	C16	H11	120.0°	30.2°
O3	C14	C16	H12	120.0°	150.2°
C14	C16	H10	H11	120.0°	119.9°
C14	C16	H10	H12	120.0°	120.0°
C14	C16	H11	H12	120.0°	120.0°
H1	C4	C3	H2	0.8°	0.1°
H3	C6	C2	H4	0.1°	0.0°
H6	C7	C8	H7	0.3°	0.1°
H10	C16	H11	H12	120.0°	120.0°

Release date:	2013-02-22
Definition date:	2012-09-12
Last modified:	2013-02-22
Release status:	REL
Processing site:	PDBJ
Derived from:	3VWS