667

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S1	O1	doub	1.42Å	1.64Å
S1	O2	doub	1.42Å	1.63Å
S1	O3	sing	1.52Å	1.37Å
S1	N1	sing	1.66Å	1.67Å
O3	C1	sing	1.36Å	1.37Å
N1	HN11	sing	0.97Å	1.02Å
N1	HN12	sing	0.97Å	1.02Å
C1	C2	doub	1.39Å	1.39Å	Aromatic
C1	C6	sing	1.38Å	1.46Å	Aromatic
C2	C3	sing	1.37Å	1.44Å	Aromatic
C2	H2	sing	1.08Å	1.10Å
C3	C4	doub	1.40Å	1.46Å	Aromatic
C3	H3	sing	1.08Å	1.10Å
C4	C5	sing	1.40Å	1.47Å	Aromatic
C4	C7	sing	1.47Å	1.58Å	Aromatic
C5	C6	doub	1.39Å	1.43Å	Aromatic
C5	O4	sing	1.35Å	1.44Å	Aromatic
C6	H6	sing	1.08Å	1.10Å
C7	C8	doub	1.35Å	1.39Å	Aromatic
C7	C10	sing	1.51Å	1.56Å
C8	C9	sing	1.42Å	1.56Å	Aromatic
C8	C11	sing	1.50Å	1.59Å
C9	O5	doub	1.22Å	1.22Å
C9	O4	sing	1.34Å	1.66Å	Aromatic
C10	C14	sing	1.53Å	1.54Å
C10	H101	sing	1.09Å	1.12Å
C10	H102	sing	1.09Å	1.11Å
C11	C12	sing	1.53Å	1.58Å
C11	H111	sing	1.09Å	1.12Å
C11	H112	sing	1.09Å	1.11Å
C12	C13	sing	1.53Å	1.56Å
C12	H121	sing	1.09Å	1.11Å
C12	H122	sing	1.09Å	1.11Å
C13	C14	sing	1.53Å	1.55Å
C13	H131	sing	1.09Å	1.12Å
C13	H132	sing	1.09Å	1.11Å
C14	H141	sing	1.09Å	1.11Å
C14	H142	sing	1.09Å	1.12Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	S1	O2	112.7°	125.3°
O1	S1	O3	103.5°	105.7°
O1	S1	N1	112.5°	105.8°
O2	S1	O3	104.9°	105.8°
O2	S1	N1	115.8°	105.8°
O3	S1	N1	106.0°	107.4°
S1	O3	C1	128.7°	106.8°
S1	N1	HN11	111.1°	120.0°
S1	N1	HN12	112.5°	120.0°
O3	C1	C2	119.3°	119.6°
O3	C1	C6	118.3°	119.8°
HN11	N1	HN12	111.1°	120.0°
C2	C1	C6	122.3°	120.6°
C1	C2	C3	119.9°	120.4°
C1	C2	H2	118.5°	119.8°
C1	C6	C5	118.8°	119.7°
C1	C6	H6	121.4°	120.1°
C3	C2	H2	121.6°	119.7°
C2	C3	C4	120.1°	119.7°
C2	C3	H3	119.2°	120.1°
C4	C3	H3	120.7°	120.2°
C3	C4	C5	119.1°	120.1°
C3	C4	C7	121.5°	120.6°
C5	C4	C7	119.4°	119.3°
C4	C5	C6	119.7°	119.5°
C4	C5	O4	129.6°	119.7°
C4	C7	C8	119.5°	118.2°
C4	C7	C10	119.5°	117.9°
C6	C5	O4	110.7°	120.9°
C5	C6	H6	119.8°	120.1°
C5	O4	C9	108.3°	121.2°
C8	C7	C10	121.0°	123.9°
C7	C8	C9	119.3°	119.4°
C7	C8	C11	123.3°	122.8°
C7	C10	C14	112.8°	111.4°
C7	C10	H101	111.0°	109.0°
C7	C10	H102	111.0°	109.2°
C9	C8	C11	117.4°	117.7°
C8	C9	O5	119.4°	118.9°
C8	C9	O4	123.9°	122.1°
C8	C11	C12	117.6°	111.0°
C8	C11	H111	109.3°	109.2°
C8	C11	H112	109.3°	109.2°
O5	C9	O4	116.8°	118.9°
C14	C10	H101	111.0°	109.0°
C14	C10	H102	111.0°	109.1°
C10	C14	C13	113.2°	108.3°
C10	C14	H141	110.8°	109.7°
C10	C14	H142	110.9°	109.7°
H101	C10	H102	99.3°	109.1°
C12	C11	H111	109.3°	109.2°
C12	C11	H112	109.3°	109.2°
C11	C12	C13	115.7°	107.9°
C11	C12	H121	110.0°	109.7°
C11	C12	H122	109.9°	109.8°
H111	C11	H112	100.8°	109.1°
C13	C12	H121	109.9°	109.8°
C13	C12	H122	109.9°	109.8°
C12	C13	C14	112.9°	109.5°
C12	C13	H131	111.0°	109.5°
C12	C13	H132	110.9°	109.5°
H121	C12	H122	100.2°	109.8°
C14	C13	H131	110.9°	109.5°
C14	C13	H132	110.9°	109.5°
C13	C14	H141	110.9°	109.7°
C13	C14	H142	110.8°	109.7°
H131	C13	H132	99.4°	109.4°
H141	C14	H142	99.5°	109.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	S1	O2	O3	111.9°	123.1°
O1	S1	O2	N1	131.6°	123.1°
O1	S1	O3	N1	118.6°	112.6°
O1	S1	O3	C1	42.9°	22.6°
O1	S1	N1	HN11	54.7°	67.5°
O1	S1	N1	HN12	180.0°	112.3°
O2	S1	O3	N1	123.1°	112.6°
O2	S1	O3	C1	75.4°	157.4°
O2	S1	N1	HN11	76.9°	67.3°
O2	S1	N1	HN12	48.4°	112.9°
O3	S1	N1	HN11	167.2°	180.0°
O3	S1	N1	HN12	67.5°	0.2°
S1	O3	C1	C2	98.1°	90.0°
S1	O3	C1	C6	82.0°	90.3°
N1	S1	O3	C1	161.5°	89.9°
S1	N1	HN11	HN12	126.1°	179.8°
O3	C1	C2	C6	179.9°	179.7°
O3	C1	C2	C3	179.8°	180.0°
O3	C1	C2	H2	0.2°	0.1°
O3	C1	C6	C5	180.0°	179.7°
O3	C1	C6	H6	0.0°	0.0°
C1	C2	C3	H2	180.0°	179.9°
C1	C2	C3	C4	0.0°	0.1°
C1	C2	C3	H3	179.9°	179.9°
C2	C1	C6	C5	0.2°	0.5°
C2	C1	C6	H6	179.8°	179.7°
C6	C1	C2	C3	0.1°	0.3°
C6	C1	C2	H2	179.9°	179.8°
C1	C6	C5	C4	0.6°	0.6°
C1	C6	C5	H6	180.0°	179.7°
C1	C6	C5	O4	179.8°	179.8°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	C5	0.5°	0.2°
C2	C3	C4	C7	179.9°	179.6°
H2	C2	C3	C4	179.9°	180.0°
H2	C2	C3	H3	0.1°	0.0°
C3	C4	C5	C7	179.6°	179.7°
C3	C4	C5	C6	0.7°	0.4°
C3	C4	C5	O4	179.7°	180.0°
C3	C4	C7	C8	179.5°	179.0°
C3	C4	C7	C10	0.7°	2.4°
H3	C3	C4	C5	179.5°	179.8°
H3	C3	C4	C7	0.1°	0.4°
C4	C5	C6	O4	179.6°	179.6°
C4	C5	C6	H6	179.4°	179.7°
C5	C4	C7	C8	0.1°	1.3°
C5	C4	C7	C10	179.7°	177.3°
C4	C5	O4	C9	0.4°	0.2°
C7	C4	C5	C6	179.7°	179.3°
C7	C4	C5	O4	0.1°	0.3°
C4	C7	C8	C10	179.8°	178.5°
C4	C7	C8	C9	0.1°	1.7°
C4	C7	C8	C11	179.8°	178.0°
C4	C7	C10	C14	106.6°	151.4°
C4	C7	C10	H101	128.1°	31.0°
C4	C7	C10	H102	18.7°	88.1°
C6	C5	O4	C9	180.0°	179.8°
O4	C5	C6	H6	0.2°	0.1°
C5	O4	C9	C8	0.5°	0.2°
C5	O4	C9	O5	179.8°	179.8°
C7	C8	C9	C11	179.7°	179.7°
C7	C8	C9	O5	179.9°	178.8°
C7	C8	C9	O4	0.4°	1.2°
C8	C7	C10	C14	73.6°	30.1°
C8	C7	C10	H101	51.7°	150.5°
C8	C7	C10	H102	161.1°	90.5°
C7	C8	C11	C12	35.7°	51.0°
C7	C8	C11	H111	161.0°	171.4°
C7	C8	C11	H112	89.5°	69.3°
C10	C7	C8	C9	179.9°	176.8°
C10	C7	C8	C11	0.5°	3.4°
C7	C10	C14	H101	125.3°	120.4°
C7	C10	C14	H102	125.3°	120.6°
C7	C10	H101	H102	116.8°	119.1°
C7	C10	C14	C13	50.2°	91.4°
C7	C10	C14	H141	175.5°	148.9°
C7	C10	C14	H142	75.0°	28.3°
C8	C9	O5	O4	179.7°	180.0°
C9	C8	C11	C12	144.0°	129.3°
C9	C8	C11	H111	18.7°	8.8°
C9	C8	C11	H112	90.8°	110.4°
C11	C8	C9	O5	0.2°	1.5°
C11	C8	C9	O4	179.9°	178.5°
C8	C11	C12	H111	125.3°	120.4°
C8	C11	C12	H112	125.2°	120.4°
C8	C11	H111	H112	115.0°	119.3°
C8	C11	C12	C13	20.2°	93.1°
C8	C11	C12	H121	145.4°	26.5°
C8	C11	C12	H122	105.1°	147.3°
C14	C10	H101	H102	116.9°	119.0°
C10	C14	C13	C12	39.1°	60.5°
C10	C14	C13	H141	125.3°	119.7°
C10	C14	C13	H142	125.3°	119.7°
C10	C14	C13	H131	86.2°	59.6°
C10	C14	C13	H132	164.3°	179.5°
C10	C14	H141	H142	116.8°	120.5°
H101	C10	C14	C13	75.1°	148.2°
H101	C10	C14	H141	50.2°	28.5°
H101	C10	C14	H142	159.7°	92.1°
H102	C10	C14	C13	175.5°	29.2°
H102	C10	C14	H141	59.2°	90.6°
H102	C10	C14	H142	50.3°	148.9°
C12	C11	H111	H112	115.0°	119.2°
C11	C12	C13	H121	125.3°	119.5°
C11	C12	C13	H122	125.3°	119.7°
C11	C12	H121	H122	115.7°	120.8°
C11	C12	C13	C14	81.9°	32.9°
C11	C12	C13	H131	43.4°	152.9°
C11	C12	C13	H132	152.9°	87.1°
H111	C11	C12	C13	105.1°	146.5°
H111	C11	C12	H121	20.1°	94.0°
H111	C11	C12	H122	129.6°	26.8°
H112	C11	C12	C13	145.4°	27.3°
H112	C11	C12	H121	89.3°	146.8°
H112	C11	C12	H122	20.1°	92.4°
C13	C12	H121	H122	115.7°	120.8°
C12	C13	C14	H131	125.3°	120.1°
C12	C13	C14	H132	125.2°	120.0°
C12	C13	H131	H132	116.8°	120.0°
C12	C13	C14	H141	86.2°	179.8°
C12	C13	C14	H142	164.4°	59.2°
H121	C12	C13	C14	152.9°	86.6°
H121	C12	C13	H131	81.9°	33.4°
H121	C12	C13	H132	27.6°	153.4°
H122	C12	C13	C14	43.4°	152.5°
H122	C12	C13	H131	168.7°	87.4°
H122	C12	C13	H132	81.8°	32.6°
C14	C13	H131	H132	116.8°	120.0°
C13	C14	H141	H142	116.7°	120.6°
H131	C13	C14	H141	148.5°	60.1°
H131	C13	C14	H142	39.1°	179.3°
H132	C13	C14	H141	39.1°	59.8°
H132	C13	C14	H142	70.4°	60.8°

Definition date:	2004-09-27
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1TTM