MS4

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S2	O1	doub	1.42Å	1.43Å
S2	O2	doub	1.42Å	1.45Å
S2	O3	sing	1.52Å	1.39Å
S2	N1	sing	1.66Å	1.60Å
O3	C14	sing	1.36Å	1.38Å
N3	C1	sing	1.33Å	1.34Å	Aromatic
N3	C2	doub	1.31Å	1.32Å	Aromatic
N4	N5	sing	1.40Å	1.24Å	Aromatic
N4	C1	doub	1.31Å	1.34Å	Aromatic
N5	C2	sing	1.34Å	1.33Å	Aromatic
N5	CAO	sing	1.46Å	1.48Å
N6	C9	trip	1.14Å	1.15Å
C3	C4	sing	1.39Å	1.40Å	Aromatic
C3	C8	doub	1.38Å	1.40Å	Aromatic
C3	CAO	sing	1.51Å	1.54Å
C4	C5	doub	1.38Å	1.39Å	Aromatic
C5	C6	sing	1.40Å	1.39Å	Aromatic
C6	C7	doub	1.41Å	1.41Å	Aromatic
C6	C9	sing	1.43Å	1.44Å
C7	C8	sing	1.39Å	1.40Å	Aromatic
C7	CAV	sing	1.48Å	1.40Å	Aromatic
CL	C13	sing	1.74Å	1.74Å
C12	C13	doub	1.38Å	1.39Å	Aromatic
C12	CAV	sing	1.39Å	1.40Å	Aromatic
C13	C14	sing	1.39Å	1.41Å	Aromatic
C14	C15	doub	1.39Å	1.38Å	Aromatic
C15	C16	sing	1.38Å	1.39Å	Aromatic
C16	CAV	doub	1.39Å	1.39Å	Aromatic
N1	H11N	sing	0.97Å	1.00Å
N1	H12N	sing	0.97Å	1.00Å
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
CAO	HAO1	sing	1.09Å	1.10Å
CAO	HAO2	sing	1.09Å	1.10Å
C4	H4	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
C16	H16	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	S2	O2	121.9°	123.2°
O1	S2	O3	122.4°	106.4°
O1	S2	N1	98.7°	106.4°
O2	S2	O3	109.0°	106.4°
O2	S2	N1	97.8°	106.5°
O3	S2	N1	99.5°	107.2°
S2	O3	C14	124.1°	114.0°
S2	N1	H11N	109.5°	120.0°
S2	N1	H12N	109.5°	120.0°
O3	C14	C13	124.7°	120.0°
O3	C14	C15	116.3°	119.9°
C1	N3	C2	106.4°	109.8°
N3	C1	N4	108.1°	108.9°
N3	C1	H1	125.9°	125.6°
N3	C2	N5	106.3°	108.1°
N3	C2	H2	126.8°	125.9°
N5	N4	C1	107.3°	106.9°
N4	N5	C2	111.8°	106.3°
N4	N5	CAO	125.2°	126.9°
N4	C1	H1	125.9°	125.5°
C2	N5	CAO	123.0°	126.8°
N5	C2	H2	126.8°	126.0°
N5	CAO	C3	111.2°	109.5°
N5	CAO	HAO1	108.9°	109.5°
N5	CAO	HAO2	108.5°	109.5°
N6	C9	C6	178.4°	180.0°
C4	C3	C8	120.1°	120.4°
C4	C3	CAO	120.1°	119.8°
C3	C4	C5	120.2°	120.4°
C3	C4	H4	119.9°	119.8°
C8	C3	CAO	119.8°	119.8°
C3	C8	C7	119.7°	120.1°
C3	C8	H8	120.2°	119.9°
C3	CAO	HAO1	108.9°	109.5°
C3	CAO	HAO2	108.5°	109.5°
C4	C5	C6	120.4°	120.0°
C5	C4	H4	119.9°	119.8°
C4	C5	H5	119.8°	120.0°
C5	C6	C7	119.9°	119.5°
C5	C6	C9	117.0°	120.2°
C6	C5	H5	119.8°	120.0°
C7	C6	C9	123.1°	120.2°
C6	C7	C8	119.7°	119.6°
C6	C7	CAV	117.8°	120.2°
C8	C7	CAV	122.5°	120.2°
C7	C8	H8	120.2°	120.0°
C7	CAV	C12	120.3°	120.1°
C7	CAV	C16	120.3°	120.0°
CL	C13	C12	117.6°	120.0°
CL	C13	C14	123.3°	120.0°
C13	C12	CAV	121.4°	119.9°
C12	C13	C14	119.0°	120.1°
C13	C12	H12	119.3°	120.0°
C12	CAV	C16	119.4°	119.9°
CAV	C12	H12	119.3°	120.1°
C13	C14	C15	118.9°	120.1°
C14	C15	C16	122.1°	120.1°
C14	C15	H15	119.0°	119.9°
C15	C16	CAV	119.2°	119.9°
C16	C15	H15	118.9°	120.0°
C15	C16	H16	120.4°	120.1°
CAV	C16	H16	120.4°	120.0°
H11N	N1	H12N	109.5°	120.0°
HAO1	CAO	HAO2	110.8°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	S2	O2	O3	151.8°	122.9°
O1	S2	O2	N1	105.3°	123.0°
O1	S2	O3	N1	106.7°	113.5°
O1	S2	O3	C14	13.7°	171.5°
O1	S2	N1	H11N	111.1°	156.4°
O1	S2	N1	H12N	8.9°	23.6°
O2	S2	O3	N1	101.7°	113.6°
O2	S2	O3	C14	165.3°	38.6°
O2	S2	N1	H11N	13.0°	23.5°
O2	S2	N1	H12N	133.0°	156.5°
S2	O3	C14	C13	83.8°	90.0°
S2	O3	C14	C15	100.6°	90.0°
O3	S2	N1	H11N	123.8°	90.0°
O3	S2	N1	H12N	116.2°	90.0°
N1	S2	O3	C14	93.0°	75.0°
S2	N1	H11N	H12N	120.0°	180.0°
O3	C14	C13	CL	3.6°	0.0°
O3	C14	C13	C12	176.9°	180.0°
O3	C14	C13	C15	175.5°	180.0°
O3	C14	C15	C16	178.1°	180.0°
O3	C14	C15	H15	1.9°	0.0°
N3	C1	N4	N5	0.1°	0.0°
N3	C1	N4	H1	180.0°	180.0°
C1	N3	C2	N5	0.0°	0.1°
C1	N3	C2	H2	179.9°	179.9°
N3	C2	N5	N4	0.1°	0.1°
C2	N3	C1	N4	0.0°	0.0°
N3	C2	N5	H2	180.0°	180.0°
N3	C2	N5	CAO	179.6°	179.9°
C2	N3	C1	H1	180.0°	180.0°
N4	N5	C2	CAO	179.7°	180.0°
N4	N5	CAO	C3	72.4°	55.0°
N5	N4	C1	H1	179.9°	180.0°
N4	N5	C2	H2	179.8°	179.9°
N4	N5	CAO	HAO1	167.6°	65.0°
N4	N5	CAO	HAO2	46.9°	175.0°
C1	N4	N5	C2	0.1°	0.0°
C1	N4	N5	CAO	179.5°	179.9°
C2	N5	CAO	C3	107.2°	125.0°
C2	N5	CAO	HAO1	12.8°	115.0°
C2	N5	CAO	HAO2	133.4°	5.0°
N5	CAO	C3	C4	24.6°	90.0°
N5	CAO	C3	C8	156.6°	90.3°
N5	CAO	C3	HAO1	120.0°	120.0°
N5	CAO	C3	HAO2	119.3°	120.0°
CAO	N5	C2	H2	0.5°	0.1°
N5	CAO	HAO1	HAO2	119.3°	120.0°
N6	C9	C6	C5	5.8°	112.9°
N6	C9	C6	C7	173.3°	67.0°
C4	C3	C8	CAO	178.8°	179.8°
C3	C4	C5	H4	180.0°	179.9°
C3	C4	C5	C6	0.2°	0.0°
C4	C3	C8	C7	0.2°	0.0°
C4	C3	CAO	HAO1	95.4°	30.1°
C4	C3	CAO	HAO2	143.9°	150.0°
C4	C3	C8	H8	179.8°	180.0°
C3	C4	C5	H5	179.8°	180.0°
C8	C3	C4	C5	0.5°	0.0°
C3	C8	C7	C6	0.9°	0.0°
C3	C8	C7	H8	180.0°	180.0°
C3	C8	C7	CAV	179.2°	179.9°
C8	C3	CAO	HAO1	83.4°	149.7°
C8	C3	CAO	HAO2	37.3°	29.7°
C8	C3	C4	H4	179.5°	180.0°
CAO	C3	C4	C5	179.3°	179.7°
CAO	C3	C8	C7	179.0°	179.7°
C3	CAO	HAO1	HAO2	119.3°	120.0°
CAO	C3	C4	H4	0.7°	0.2°
CAO	C3	C8	H8	1.0°	0.2°
C4	C5	C6	H5	180.0°	180.0°
C4	C5	C6	C7	1.3°	0.0°
C4	C5	C6	C9	179.5°	180.0°
C5	C6	C7	C9	179.1°	179.9°
C5	C6	C7	C8	1.6°	0.0°
C5	C6	C7	CAV	179.9°	179.9°
C6	C5	C4	H4	179.8°	179.9°
C6	C7	C8	CAV	178.3°	180.0°
C6	C7	CAV	C12	60.9°	49.9°
C6	C7	CAV	C16	117.0°	130.0°
C6	C7	C8	H8	179.1°	179.9°
C7	C6	C5	H5	178.7°	180.0°
C9	C6	C7	C8	179.2°	180.0°
C9	C6	C7	CAV	0.8°	0.0°
C9	C6	C5	H5	0.5°	0.0°
C8	C7	CAV	C12	120.8°	130.0°
C8	C7	CAV	C16	61.4°	50.0°
C7	CAV	C12	C13	177.9°	180.0°
C7	CAV	C12	C16	177.9°	180.0°
C7	CAV	C16	C15	177.2°	180.0°
CAV	C7	C8	H8	0.8°	0.1°
C7	CAV	C12	H12	2.1°	0.2°
C7	CAV	C16	H16	2.8°	0.0°
CL	C13	C12	C14	179.5°	180.0°
CL	C13	C12	CAV	179.9°	179.9°
CL	C13	C14	C15	179.0°	180.0°
CL	C13	C12	H12	0.1°	0.2°
C13	C12	CAV	H12	180.0°	179.9°
C12	C13	C14	C15	1.5°	0.0°
C13	C12	CAV	C16	0.0°	0.1°
CAV	C12	C13	C14	0.4°	0.1°
C12	CAV	C16	C15	0.7°	0.1°
C12	CAV	C16	H16	179.3°	180.0°
C13	C14	C15	C16	2.3°	0.0°
C14	C13	C12	H12	179.6°	179.8°
C13	C14	C15	H15	177.8°	180.0°
C14	C15	C16	H15	180.0°	180.0°
C14	C15	C16	CAV	1.9°	0.0°
C14	C15	C16	H16	178.1°	180.0°
C15	C16	CAV	H16	180.0°	180.0°
C16	CAV	C12	H12	180.0°	179.8°
CAV	C16	C15	H15	178.2°	180.0°
H4	C4	C5	H5	0.3°	0.1°
H15	C15	C16	H16	1.8°	0.0°

Definition date:	2009-03-19
Last modified:	2020-06-17
Release status:	REL
Processing site:	EBI
Derived from:	2WD3