MDS

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C1	sing	1.43Å	0.00Å
O1	HO1	sing	0.97Å	0.00Å
C1	C2	sing	1.55Å	0.00Å
C1	C10	sing	1.55Å	0.00Å
C1	H1	sing	1.09Å	0.00Å
C2	O2	sing	1.44Å	0.00Å
C2	N4	sing	1.47Å	0.00Å
C2	H2	sing	1.09Å	0.00Å
O2	C3	sing	1.43Å	0.00Å
C3	C4	sing	1.53Å	0.00Å
C3	C10	sing	1.54Å	0.00Å
C3	H3	sing	1.09Å	0.00Å
C4	N1	sing	1.46Å	0.00Å
C4	H41	sing	1.09Å	0.00Å
C4	H42	sing	1.09Å	0.00Å
N1	S1	sing	1.66Å	65.77Å
N1	HN1	sing	0.97Å	0.00Å
S1	O3	doub	1.42Å	65.77Å
S1	O4	doub	1.42Å	65.77Å
S1	N2	sing	1.66Å	1.64Å
N2	C5	sing	1.35Å	1.33Å
N2	HN2	sing	0.97Å	1.00Å
C5	O5	doub	1.21Å	1.23Å
C5	C6	sing	1.51Å	1.52Å
C6	N3	sing	1.47Å	1.46Å
C6	C7	sing	1.53Å	1.52Å
C6	H6	sing	1.09Å	1.10Å
N3	HN31	sing	1.01Å	1.00Å
N3	HN32	sing	1.01Å	1.00Å
C7	C8	sing	1.53Å	1.51Å
C7	H71	sing	1.09Å	1.10Å
C7	H72	sing	1.09Å	1.10Å
C8	S2	sing	1.81Å	1.82Å
C8	H81	sing	1.09Å	1.10Å
C8	H82	sing	1.09Å	1.10Å
S2	C9	sing	1.81Å	1.79Å
C9	H91	sing	1.09Å	1.10Å
C9	H92	sing	1.09Å	1.10Å
C9	H93	sing	1.09Å	1.10Å
C10	O6	sing	1.43Å	0.00Å
C10	H10	sing	1.09Å	0.00Å
O6	HO6	sing	0.97Å	0.00Å
N4	C11	sing	1.36Å	0.00Å	Aromatic
N4	C15	sing	1.37Å	0.00Å	Aromatic
C11	N5	doub	1.30Å	0.00Å	Aromatic
C11	H11	sing	1.08Å	0.00Å
N5	C12	sing	1.35Å	0.00Å	Aromatic
C12	C13	doub	1.40Å	0.00Å	Aromatic
C12	C15	sing	1.41Å	0.00Å	Aromatic
C13	N6	sing	1.33Å	0.00Å	Aromatic
C13	N8	sing	1.38Å	0.00Å
N6	C14	doub	1.32Å	0.00Å	Aromatic
C14	N7	sing	1.32Å	0.00Å	Aromatic
C14	H14	sing	1.08Å	0.00Å
N7	C15	doub	1.33Å	0.00Å	Aromatic
N8	HN81	sing	0.97Å	0.00Å
N8	HN82	sing	0.97Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	O1	HO1	90.0°	106.8°
O1	C1	C2	90.0°	111.1°
O1	C1	C10	90.0°	111.1°
O1	C1	H1	90.0°	111.0°
C2	C1	C10	90.0°	101.0°
C2	C1	H1	90.0°	111.1°
C1	C2	O2	90.0°	105.1°
C1	C2	N4	90.0°	110.3°
C1	C2	H2	90.0°	110.3°
C10	C1	H1	90.0°	111.1°
C1	C10	C3	90.0°	102.2°
C1	C10	O6	90.0°	110.8°
C1	C10	H10	90.0°	110.9°
O2	C2	N4	90.0°	110.3°
O2	C2	H2	90.0°	110.4°
C2	O2	C3	90.0°	110.0°
N4	C2	H2	90.0°	110.3°
C2	N4	C11	90.0°	126.3°
C2	N4	C15	90.0°	126.3°
O2	C3	C4	90.0°	109.8°
O2	C3	C10	90.0°	107.5°
O2	C3	H3	90.0°	109.8°
C4	C3	C10	90.0°	109.8°
C4	C3	H3	90.0°	109.9°
C3	C4	N1	90.0°	109.5°
C3	C4	H41	90.0°	109.5°
C3	C4	H42	90.0°	109.4°
C10	C3	H3	90.0°	109.9°
C3	C10	O6	90.0°	110.9°
C3	C10	H10	90.0°	110.8°
N1	C4	H41	90.0°	109.5°
N1	C4	H42	90.0°	109.5°
C4	N1	S1	90.0°	120.0°
C4	N1	HN1	90.0°	120.0°
H41	C4	H42	90.0°	109.5°
S1	N1	HN1	90.0°	120.0°
N1	S1	O3	NaN°	105.7°
N1	S1	O4	NaN°	105.7°
N1	S1	N2	64.4°	107.3°
O3	S1	O4	NaN°	125.4°
O3	S1	N2	64.4°	105.8°
O4	S1	N2	64.4°	105.8°
S1	N2	C5	121.4°	120.0°
S1	N2	HN2	119.3°	120.0°
C5	N2	HN2	119.3°	120.0°
N2	C5	O5	116.8°	120.0°
N2	C5	C6	116.7°	120.0°
O5	C5	C6	119.5°	120.0°
C5	C6	N3	112.3°	109.5°
C5	C6	C7	108.4°	109.5°
C5	C6	H6	108.7°	109.5°
N3	C6	C7	110.6°	109.4°
N3	C6	H6	106.4°	109.4°
C6	N3	HN31	109.5°	106.7°
C6	N3	HN32	109.5°	106.7°
C7	C6	H6	110.4°	109.5°
C6	C7	C8	113.5°	109.5°
C6	C7	H71	108.1°	109.5°
C6	C7	H72	107.2°	109.5°
HN31	N3	HN32	109.4°	106.6°
C8	C7	H71	108.1°	109.4°
C8	C7	H72	107.2°	109.5°
C7	C8	S2	113.8°	109.5°
C7	C8	H81	108.1°	109.5°
C7	C8	H82	107.1°	109.5°
H71	C7	H72	112.7°	109.5°
S2	C8	H81	108.0°	109.4°
S2	C8	H82	107.0°	109.5°
C8	S2	C9	100.4°	100.0°
H81	C8	H82	113.0°	109.5°
S2	C9	H91	109.5°	109.5°
S2	C9	H92	109.5°	109.5°
S2	C9	H93	109.5°	109.5°
H91	C9	H92	109.5°	109.5°
H91	C9	H93	109.4°	109.5°
H92	C9	H93	109.5°	109.4°
O6	C10	H10	90.0°	110.9°
C10	O6	HO6	90.0°	106.8°
C11	N4	C15	90.0°	107.4°
N4	C11	N5	90.0°	110.0°
N4	C11	H11	90.0°	125.0°
N4	C15	C12	90.0°	106.1°
N4	C15	N7	90.0°	134.9°
N5	C11	H11	90.0°	125.0°
C11	N5	C12	90.0°	109.5°
N5	C12	C13	90.0°	134.7°
N5	C12	C15	90.0°	107.1°
C13	C12	C15	90.0°	118.2°
C12	C13	N6	90.0°	118.4°
C12	C13	N8	90.0°	120.8°
C12	C15	N7	90.0°	119.0°
N6	C13	N8	90.0°	120.8°
C13	N6	C14	90.0°	121.2°
C13	N8	HN81	90.0°	120.0°
C13	N8	HN82	90.0°	120.0°
N6	C14	N7	90.0°	122.4°
N6	C14	H14	90.0°	118.7°
N7	C14	H14	90.0°	118.8°
C14	N7	C15	90.0°	120.7°
HN81	N8	HN82	90.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	C2	C10	90.0°	117.9°
O1	C1	C2	H1	90.0°	124.1°
O1	C1	C10	H1	90.0°	124.1°
O1	C1	C2	O2	90.0°	154.4°
O1	C1	C2	N4	90.0°	86.7°
O1	C1	C2	H2	90.0°	35.4°
O1	C1	C10	C3	90.0°	152.1°
O1	C1	C10	O6	90.0°	33.9°
O1	C1	C10	H10	90.0°	89.7°
HO1	O1	C1	C2	90.0°	180.0°
HO1	O1	C1	C10	90.0°	68.5°
HO1	O1	C1	H1	90.0°	55.8°
C2	C1	C10	H1	90.0°	117.9°
C1	C2	O2	N4	90.0°	118.9°
C1	C2	O2	H2	90.0°	119.0°
C1	C2	N4	H2	90.0°	122.2°
C1	C2	O2	C3	90.0°	24.4°
C2	C1	C10	C3	90.0°	34.1°
C2	C1	C10	O6	90.0°	84.0°
C2	C1	C10	H10	90.0°	152.3°
C1	C2	N4	C11	90.0°	92.2°
C1	C2	N4	C15	90.0°	88.1°
C10	C1	C2	O2	90.0°	36.5°
C10	C1	C2	N4	90.0°	155.3°
C10	C1	C2	H2	90.0°	82.5°
C1	C10	C3	O2	90.0°	21.3°
C1	C10	C3	C4	90.0°	140.8°
C1	C10	C3	O6	90.0°	118.2°
C1	C10	C3	H10	90.0°	118.2°
C1	C10	C3	H3	90.0°	98.2°
C1	C10	O6	H10	90.0°	123.6°
C1	C10	O6	HO6	90.0°	61.5°
H1	C1	C2	O2	90.0°	81.5°
H1	C1	C2	N4	90.0°	37.4°
H1	C1	C2	H2	90.0°	159.6°
H1	C1	C10	C3	90.0°	83.8°
H1	C1	C10	O6	90.0°	158.0°
H1	C1	C10	H10	90.0°	34.4°
O2	C2	N4	H2	90.0°	122.2°
C2	O2	C3	C4	90.0°	117.7°
C2	O2	C3	C10	90.0°	1.7°
C2	O2	C3	H3	90.0°	121.3°
O2	C2	N4	C11	90.0°	23.5°
O2	C2	N4	C15	90.0°	156.2°
N4	C2	O2	C3	90.0°	143.3°
C2	N4	C11	C15	90.0°	179.7°
C2	N4	C11	N5	90.0°	180.0°
C2	N4	C11	H11	90.0°	0.0°
C2	N4	C15	C12	90.0°	179.9°
C2	N4	C15	N7	90.0°	0.8°
H2	C2	O2	C3	90.0°	94.5°
H2	C2	N4	C11	90.0°	145.7°
H2	C2	N4	C15	90.0°	34.0°
O2	C3	C4	C10	90.0°	118.1°
O2	C3	C4	H3	90.0°	120.9°
O2	C3	C10	H3	90.0°	119.5°
O2	C3	C4	N1	90.0°	66.5°
O2	C3	C4	H41	90.0°	53.5°
O2	C3	C4	H42	90.0°	173.5°
O2	C3	C10	O6	90.0°	96.8°
O2	C3	C10	H10	90.0°	139.6°
C4	C3	C10	H3	90.0°	121.0°
C3	C4	N1	H41	90.0°	120.0°
C3	C4	N1	H42	90.0°	120.0°
C3	C4	H41	H42	90.0°	120.0°
C3	C4	N1	S1	90.0°	165.0°
C3	C4	N1	HN1	90.0°	14.9°
C4	C3	C10	O6	90.0°	22.7°
C4	C3	C10	H10	90.0°	101.0°
C10	C3	C4	N1	90.0°	175.4°
C10	C3	C4	H41	90.0°	64.5°
C10	C3	C4	H42	90.0°	55.4°
C3	C10	O6	H10	90.0°	123.6°
C3	C10	O6	HO6	90.0°	174.3°
H3	C3	C4	N1	90.0°	54.4°
H3	C3	C4	H41	90.0°	174.5°
H3	C3	C4	H42	90.0°	65.6°
H3	C3	C10	O6	90.0°	143.7°
H3	C3	C10	H10	90.0°	20.0°
N1	C4	H41	H42	90.0°	120.1°
C4	N1	S1	HN1	90.0°	179.9°
C4	N1	S1	O3	90.0°	177.6°
C4	N1	S1	O4	90.0°	47.6°
C4	N1	S1	N2	90.0°	65.0°
H41	C4	N1	S1	90.0°	75.0°
H41	C4	N1	HN1	90.0°	105.1°
H42	C4	N1	S1	90.0°	45.0°
H42	C4	N1	HN1	90.0°	134.9°
N1	S1	O3	O4	90.0°	123.1°
N1	S1	O3	N2	90.0°	113.7°
N1	S1	O4	N2	90.0°	113.7°
N1	S1	N2	C5	50.0°	65.1°
N1	S1	N2	HN2	130.0°	115.1°
HN1	N1	S1	O3	90.0°	2.5°
HN1	N1	S1	O4	90.0°	132.3°
HN1	N1	S1	N2	90.0°	115.1°
O3	S1	O4	N2	90.0°	123.2°
O3	S1	N2	C5	50.0°	47.5°
O3	S1	N2	HN2	130.0°	132.4°
O4	S1	N2	C5	50.0°	177.6°
O4	S1	N2	HN2	130.0°	2.5°
S1	N2	C5	HN2	180.0°	179.9°
S1	N2	C5	O5	6.8°	0.1°
S1	N2	C5	C6	157.4°	180.0°
N2	C5	O5	C6	149.8°	180.0°
N2	C5	C6	N3	30.8°	160.0°
N2	C5	C6	C7	91.7°	80.0°
N2	C5	C6	H6	148.2°	40.1°
HN2	N2	C5	O5	173.2°	180.0°
HN2	N2	C5	C6	22.6°	0.1°
O5	C5	C6	N3	179.5°	20.0°
O5	C5	C6	C7	58.1°	100.0°
O5	C5	C6	H6	62.0°	140.0°
C5	C6	N3	C7	121.3°	120.0°
C5	C6	N3	H6	118.8°	120.0°
C5	C6	C7	H6	119.0°	120.0°
C5	C6	N3	HN31	41.6°	60.0°
C5	C6	N3	HN32	161.6°	53.7°
C5	C6	C7	C8	154.1°	175.0°
C5	C6	C7	H71	85.9°	65.0°
C5	C6	C7	H72	35.8°	55.0°
N3	C6	C7	H6	117.5°	120.0°
C6	N3	HN31	HN32	120.0°	113.7°
N3	C6	C7	C8	82.4°	65.0°
N3	C6	C7	H71	37.5°	55.0°
N3	C6	C7	H72	159.3°	175.0°
C7	C6	N3	HN31	79.6°	60.0°
C7	C6	N3	HN32	40.3°	173.7°
C6	C7	C8	H71	120.0°	120.0°
C6	C7	C8	H72	118.3°	120.0°
C6	C7	H71	H72	118.3°	120.0°
C6	C7	C8	S2	85.6°	180.0°
C6	C7	C8	H81	34.4°	60.0°
C6	C7	C8	H82	156.4°	60.0°
H6	C6	N3	HN31	160.4°	179.9°
H6	C6	N3	HN32	79.6°	66.2°
H6	C6	C7	C8	35.1°	55.0°
H6	C6	C7	H71	155.1°	175.0°
H6	C6	C7	H72	83.2°	65.0°
C8	C7	H71	H72	118.3°	120.0°
C7	C8	S2	H81	120.0°	120.0°
C7	C8	S2	H82	118.1°	120.0°
C7	C8	H81	H82	118.2°	120.0°
C7	C8	S2	C9	148.7°	180.0°
H71	C7	C8	S2	154.5°	60.0°
H71	C7	C8	H81	85.6°	180.0°
H71	C7	C8	H82	36.4°	60.0°
H72	C7	C8	S2	32.7°	60.0°
H72	C7	C8	H81	152.7°	60.0°
H72	C7	C8	H82	85.4°	180.0°
S2	C8	H81	H82	118.2°	120.0°
C8	S2	C9	H91	36.4°	60.0°
C8	S2	C9	H92	83.6°	60.1°
C8	S2	C9	H93	156.4°	180.0°
H81	C8	S2	C9	28.7°	60.0°
H82	C8	S2	C9	93.2°	60.0°
S2	C9	H91	H92	120.0°	120.0°
S2	C9	H91	H93	120.0°	120.0°
S2	C9	H92	H93	120.0°	120.0°
H91	C9	H92	H93	120.0°	120.0°
H10	C10	O6	HO6	90.0°	62.1°
N4	C11	N5	H11	90.0°	180.0°
N4	C11	N5	C12	90.0°	0.0°
C11	N4	C15	C12	90.0°	0.4°
C11	N4	C15	N7	90.0°	179.5°
C15	N4	C11	N5	90.0°	0.3°
C15	N4	C11	H11	90.0°	179.8°
N4	C15	C12	N5	90.0°	0.4°
N4	C15	C12	C13	90.0°	179.8°
N4	C15	C12	N7	90.0°	179.3°
N4	C15	N7	C14	90.0°	179.6°
C11	N5	C12	C13	90.0°	180.0°
C11	N5	C12	C15	90.0°	0.2°
H11	C11	N5	C12	90.0°	180.0°
N5	C12	C13	C15	90.0°	179.8°
N5	C12	C13	N6	90.0°	180.0°
N5	C12	C13	N8	90.0°	0.1°
N5	C12	C15	N7	90.0°	179.6°
C12	C13	N6	N8	90.0°	179.9°
C12	C13	N6	C14	90.0°	0.0°
C13	C12	C15	N7	90.0°	0.5°
C12	C13	N8	HN81	90.0°	0.0°
C12	C13	N8	HN82	90.0°	180.0°
C15	C12	C13	N6	90.0°	0.2°
C15	C12	C13	N8	90.0°	179.7°
C12	C15	N7	C14	90.0°	0.5°
C13	N6	C14	N7	90.0°	0.0°
C13	N6	C14	H14	90.0°	180.0°
N6	C13	N8	HN81	90.0°	180.0°
N6	C13	N8	HN82	90.0°	0.0°
N8	C13	N6	C14	90.0°	180.0°
C13	N8	HN81	HN82	90.0°	180.0°
N6	C14	N7	H14	90.0°	180.0°
N6	C14	N7	C15	90.0°	0.3°
H14	C14	N7	C15	90.0°	179.7°

Release date:	2013-06-26
Definition date:	2003-09-08
Last modified:	2013-06-21
Release status:	REL
Processing site:	RCSB