Obsolete: 345

345 was replaced with CBP on

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.39Å	1.39Å	Aromatic
C1	C6	sing	1.39Å	1.39Å	Aromatic
C1	O11	sing	1.36Å	1.38Å
C2	C3	sing	1.38Å	1.39Å	Aromatic
C2	H2	sing	1.08Å	1.08Å
C3	C4	doub	1.38Å	1.39Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
C4	C5	sing	1.38Å	1.39Å	Aromatic
C4	CL4	sing	1.74Å	1.73Å
C5	C6	doub	1.38Å	1.39Å	Aromatic
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
O11	C12	sing	1.36Å	1.39Å
C12	C13	doub	1.39Å	1.38Å	Aromatic
C12	C17	sing	1.39Å	1.40Å	Aromatic
C13	C14	sing	1.38Å	1.38Å	Aromatic
C13	H13	sing	1.08Å	1.08Å
C14	C15	doub	1.38Å	1.39Å	Aromatic
C14	H14	sing	1.08Å	1.08Å
C15	C16	sing	1.38Å	1.38Å	Aromatic
C15	S22	sing	1.76Å	1.75Å
C16	C17	doub	1.38Å	1.39Å	Aromatic
C16	H16	sing	1.08Å	1.08Å
C17	H17	sing	1.08Å	1.08Å
S22	O23	doub	1.42Å	1.43Å
S22	O24	doub	1.42Å	1.43Å
S22	C25	sing	1.81Å	1.83Å
C25	C26	sing	1.53Å	1.55Å
C25	C30	sing	1.53Å	1.54Å
C25	C39	sing	1.53Å	1.58Å
C26	C27	sing	1.53Å	1.54Å
C26	H261	sing	1.09Å	1.08Å
C26	H262	sing	1.09Å	1.08Å
C27	O28	sing	1.43Å	1.41Å
C27	H271	sing	1.09Å	1.08Å
C27	H272	sing	1.09Å	1.08Å
O28	C29	sing	1.43Å	1.41Å
C29	C30	sing	1.53Å	1.53Å
C29	H291	sing	1.09Å	1.08Å
C29	H292	sing	1.09Å	1.08Å
C30	H301	sing	1.09Å	1.08Å
C30	H302	sing	1.09Å	1.08Å
C39	C40	sing	1.51Å	1.53Å
C39	H391	sing	1.09Å	1.08Å
C39	H392	sing	1.09Å	1.08Å
C40	N43	sing	1.35Å	1.33Å
C40	O44	doub	1.21Å	1.24Å
N43	O45	sing	1.42Å	1.39Å
N43	HN	sing	0.97Å	1.01Å
O45	HO	sing	0.97Å	0.96Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	120.5°	119.9°
C2	C1	O11	115.3°	120.1°
C1	C2	C3	120.8°	120.0°
C1	C2	H2	119.1°	120.0°
C6	C1	O11	124.2°	120.0°
C1	C6	C5	119.0°	119.9°
C1	C6	H6	122.6°	120.0°
C1	O11	C12	121.8°	106.8°
C3	C2	H2	120.0°	120.0°
C2	C3	C4	118.2°	120.0°
C2	C3	H3	119.7°	120.0°
C4	C3	H3	122.1°	120.0°
C3	C4	C5	121.6°	120.1°
C3	C4	CL4	119.0°	119.9°
C5	C4	CL4	119.4°	119.9°
C4	C5	C6	119.9°	120.0°
C4	C5	H5	120.6°	120.0°
C6	C5	H5	119.6°	119.9°
C5	C6	H6	118.3°	120.1°
O11	C12	C13	115.0°	120.1°
O11	C12	C17	124.8°	120.1°
C13	C12	C17	120.1°	119.8°
C12	C13	C14	119.7°	120.0°
C12	C13	H13	120.6°	120.0°
C12	C17	C16	120.0°	120.0°
C12	C17	H17	123.3°	120.0°
C14	C13	H13	119.7°	120.0°
C13	C14	C15	119.8°	120.1°
C13	C14	H14	118.6°	120.0°
C15	C14	H14	121.6°	119.9°
C14	C15	C16	121.1°	120.1°
C14	C15	S22	120.8°	119.9°
C16	C15	S22	118.1°	119.9°
C15	C16	C17	119.2°	120.0°
C15	C16	H16	121.1°	119.9°
C15	S22	O23	105.9°	102.8°
C15	S22	O24	101.7°	102.8°
C15	S22	C25	117.1°	103.2°
C17	C16	H16	119.6°	120.1°
C16	C17	H17	116.7°	120.0°
O23	S22	O24	117.0°	122.1°
O23	S22	C25	106.3°	111.6°
O24	S22	C25	109.3°	111.6°
S22	C25	C26	104.3°	109.6°
S22	C25	C30	107.8°	109.8°
S22	C25	C39	116.3°	109.6°
C26	C25	C30	108.3°	108.6°
C26	C25	C39	107.2°	109.6°
C25	C26	C27	112.1°	109.0°
C25	C26	H261	111.5°	109.6°
C25	C26	H262	110.1°	109.5°
C30	C25	C39	112.5°	109.6°
C25	C30	C29	112.1°	109.0°
C25	C30	H301	109.3°	109.6°
C25	C30	H302	110.7°	109.5°
C25	C39	C40	120.6°	109.5°
C25	C39	H391	108.9°	109.5°
C25	C39	H392	111.6°	109.4°
C27	C26	H261	111.2°	109.6°
C27	C26	H262	107.2°	109.6°
C26	C27	O28	108.7°	109.8°
C26	C27	H271	110.1°	109.4°
C26	C27	H272	113.7°	109.4°
H261	C26	H262	104.5°	109.6°
O28	C27	H271	108.4°	109.5°
O28	C27	H272	110.6°	109.4°
C27	O28	C29	118.1°	107.6°
H271	C27	H272	105.2°	109.4°
O28	C29	C30	110.9°	109.8°
O28	C29	H291	109.9°	109.4°
O28	C29	H292	107.6°	109.5°
C30	C29	H291	113.1°	109.4°
C30	C29	H292	109.8°	109.4°
C29	C30	H301	108.2°	109.6°
C29	C30	H302	111.0°	109.5°
H291	C29	H292	105.3°	109.3°
H301	C30	H302	105.3°	109.6°
C40	C39	H391	107.0°	109.5°
C40	C39	H392	103.8°	109.5°
C39	C40	N43	113.5°	120.0°
C39	C40	O44	125.3°	120.0°
H391	C39	H392	103.6°	109.5°
N43	C40	O44	121.2°	120.1°
C40	N43	O45	116.0°	120.0°
C40	N43	HN	121.4°	120.0°
O45	N43	HN	122.5°	120.0°
N43	O45	HO	113.4°	106.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	O11	177.3°	179.7°
C1	C2	C3	H2	178.7°	179.9°
C1	C2	C3	C4	0.8°	0.1°
C1	C2	C3	H3	178.3°	179.9°
C2	C1	C6	C5	0.7°	0.6°
C2	C1	C6	H6	179.0°	179.9°
C2	C1	O11	C12	140.4°	5.7°
C6	C1	C2	C3	1.4°	0.2°
C6	C1	C2	H2	179.9°	179.6°
C1	C6	C5	C4	0.4°	0.6°
C1	C6	C5	H6	178.3°	179.3°
C1	C6	C5	H5	180.0°	179.7°
C6	C1	O11	C12	42.1°	174.5°
O11	C1	C2	C3	176.1°	180.0°
O11	C1	C2	H2	2.6°	0.1°
O11	C1	C6	C5	176.6°	179.7°
O11	C1	C6	H6	1.7°	0.4°
C1	O11	C12	C13	162.1°	94.8°
C1	O11	C12	C17	20.1°	85.3°
C2	C3	C4	H3	179.1°	180.0°
C2	C3	C4	C5	0.4°	0.0°
C2	C3	C4	CL4	178.9°	180.0°
H2	C2	C3	C4	179.6°	180.0°
H2	C2	C3	H3	0.4°	0.0°
C3	C4	C5	CL4	179.3°	179.9°
C3	C4	C5	C6	1.0°	0.3°
C3	C4	C5	H5	179.4°	180.0°
H3	C3	C4	C5	179.5°	179.9°
H3	C3	C4	CL4	0.2°	0.0°
C4	C5	C6	H5	179.6°	179.7°
C4	C5	C6	H6	177.9°	179.9°
CL4	C4	C5	C6	178.3°	179.6°
CL4	C4	C5	H5	1.3°	0.1°
H5	C5	C6	H6	1.7°	0.4°
O11	C12	C13	C17	177.9°	179.9°
O11	C12	C13	C14	175.7°	180.0°
O11	C12	C13	H13	2.9°	0.1°
O11	C12	C17	C16	177.2°	179.8°
O11	C12	C17	H17	0.5°	0.0°
C12	C13	C14	H13	178.6°	180.0°
C12	C13	C14	C15	0.7°	0.0°
C12	C13	C14	H14	177.2°	180.0°
C13	C12	C17	C16	0.5°	0.2°
C13	C12	C17	H17	178.2°	180.0°
C17	C12	C13	C14	2.2°	0.0°
C17	C12	C13	H13	179.2°	180.0°
C12	C17	C16	C15	2.7°	0.4°
C12	C17	C16	H17	177.9°	179.8°
C12	C17	C16	H16	180.0°	180.0°
C13	C14	C15	H14	177.9°	180.0°
C13	C14	C15	C16	2.5°	0.2°
C13	C14	C15	S22	175.4°	180.0°
H13	C13	C14	C15	179.3°	180.0°
H13	C13	C14	H14	1.4°	0.0°
C14	C15	C16	S22	177.9°	179.8°
C14	C15	C16	C17	4.2°	0.4°
C14	C15	C16	H16	178.5°	180.0°
C14	C15	S22	O23	24.8°	26.2°
C14	C15	S22	O24	147.6°	153.8°
C14	C15	S22	C25	93.4°	90.0°
H14	C14	C15	C16	179.6°	179.8°
H14	C14	C15	S22	2.5°	0.0°
C15	C16	C17	H16	177.4°	179.5°
C15	C16	C17	H17	175.2°	179.8°
C16	C15	S22	O23	153.1°	153.6°
C16	C15	S22	O24	30.3°	25.9°
C16	C15	S22	C25	88.6°	90.2°
S22	C15	C16	C17	173.8°	179.8°
S22	C15	C16	H16	3.6°	0.3°
C15	S22	O23	O24	112.5°	114.2°
C15	S22	O23	C25	125.2°	110.0°
C15	S22	O24	C25	124.4°	109.9°
C15	S22	C25	C26	167.7°	175.2°
C15	S22	C25	C30	52.8°	65.6°
C15	S22	C25	C39	74.5°	54.8°
H16	C16	C17	H17	2.2°	0.2°
O23	S22	O24	C25	120.8°	135.8°
O23	S22	C25	C26	74.3°	65.4°
O23	S22	C25	C30	170.8°	175.4°
O23	S22	C25	C39	43.5°	54.9°
O24	S22	C25	C26	52.9°	75.1°
O24	S22	C25	C30	62.1°	44.1°
O24	S22	C25	C39	170.6°	164.5°
S22	C25	C26	C30	114.6°	119.9°
S22	C25	C26	C39	123.8°	120.4°
S22	C25	C30	C39	129.5°	120.5°
S22	C25	C26	C27	167.8°	173.6°
S22	C25	C26	H261	66.8°	53.8°
S22	C25	C26	H262	48.6°	66.5°
S22	C25	C30	C29	163.3°	173.5°
S22	C25	C30	H301	43.4°	66.6°
S22	C25	C30	H302	72.2°	53.7°
S22	C25	C39	C40	54.2°	62.6°
S22	C25	C39	H391	69.9°	177.3°
S22	C25	C39	H392	176.3°	57.3°
C26	C25	C30	C39	118.3°	119.7°
C25	C26	C27	H261	125.5°	119.9°
C25	C26	C27	H262	120.9°	119.9°
C25	C26	H261	H262	118.8°	120.2°
C25	C26	C27	O28	54.8°	61.3°
C25	C26	C27	H271	173.4°	178.6°
C25	C26	C27	H272	68.8°	58.8°
C26	C25	C30	C29	51.0°	53.7°
C26	C25	C30	H301	68.9°	173.6°
C26	C25	C30	H302	175.6°	66.1°
C26	C25	C39	C40	170.3°	57.7°
C26	C25	C39	H391	46.2°	62.3°
C26	C25	C39	H392	67.6°	177.7°
C30	C25	C26	C27	53.3°	53.7°
C30	C25	C26	H261	178.6°	66.2°
C30	C25	C26	H262	65.9°	173.6°
C25	C30	C29	O28	51.4°	61.3°
C25	C30	C29	H301	120.5°	119.9°
C25	C30	C29	H302	124.4°	119.8°
C25	C30	C29	H291	72.6°	178.6°
C25	C30	C29	H292	170.2°	58.9°
C25	C30	H301	H302	119.0°	120.2°
C30	C25	C39	C40	70.7°	176.8°
C30	C25	C39	H391	165.1°	56.8°
C30	C25	C39	H392	51.3°	63.2°
C39	C25	C26	C27	68.3°	66.0°
C39	C25	C26	H261	57.0°	174.1°
C39	C25	C26	H262	172.4°	53.9°
C39	C25	C30	C29	67.2°	66.0°
C39	C25	C30	H301	172.9°	53.9°
C39	C25	C30	H302	57.3°	174.2°
C25	C39	C40	H391	125.0°	120.1°
C25	C39	C40	H392	125.8°	119.9°
C25	C39	H391	H392	118.9°	119.9°
C25	C39	C40	N43	108.8°	173.6°
C25	C39	C40	O44	73.8°	6.4°
C27	C26	H261	H262	115.3°	120.2°
C26	C27	O28	H271	119.7°	120.1°
C26	C27	O28	H272	125.4°	120.1°
C26	C27	H271	H272	122.9°	119.8°
C26	C27	O28	C29	57.5°	67.6°
H261	C26	C27	O28	179.7°	58.6°
H261	C26	C27	H271	61.1°	61.5°
H261	C26	C27	H272	56.7°	178.7°
H262	C26	C27	O28	66.1°	178.8°
H262	C26	C27	H271	52.5°	58.7°
H262	C26	C27	H272	170.3°	61.1°
O28	C27	H271	H272	118.3°	119.9°
C27	O28	C29	C30	56.5°	67.6°
C27	O28	C29	H291	69.3°	172.3°
C27	O28	C29	H292	176.6°	52.5°
H271	C27	O28	C29	177.2°	172.3°
H272	C27	O28	C29	67.9°	52.5°
O28	C29	C30	H291	124.0°	120.1°
O28	C29	C30	H292	118.8°	120.2°
O28	C29	H291	H292	115.6°	119.8°
O28	C29	C30	H301	69.1°	178.8°
O28	C29	C30	H302	175.8°	58.6°
C30	C29	H291	H292	119.8°	119.8°
C29	C30	H301	H302	118.8°	120.2°
H291	C29	C30	H301	166.9°	58.7°
H291	C29	C30	H302	51.8°	61.5°
H292	C29	C30	H301	49.7°	61.0°
H292	C29	C30	H302	65.4°	178.8°
C40	C39	H391	H392	109.3°	120.0°
C39	C40	N43	O44	177.5°	180.0°
C39	C40	N43	O45	163.3°	179.9°
C39	C40	N43	HN	15.5°	0.0°
H391	C39	C40	N43	16.2°	66.3°
H391	C39	C40	O44	161.2°	113.6°
H392	C39	C40	N43	125.4°	53.7°
H392	C39	C40	O44	52.0°	126.4°
C40	N43	O45	HN	178.8°	179.9°
C40	N43	O45	HO	172.4°	180.0°
O44	C40	N43	O45	14.2°	0.0°
O44	C40	N43	HN	167.0°	179.9°
HN	N43	O45	HO	8.8°	0.1°

Definition date:	1999-07-08
Last modified:	2008-10-14
Release status:	OBS
Processing site:	RCSB
Replaced by:	CBP
Derived from:	456C