Obsolete: YJC

YJC was replaced with 424 on

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S1	C4	sing	1.81Å	1.81Å
S1	C7	sing	1.76Å	1.78Å
S1	O18	doub	1.42Å	1.43Å
S1	O19	doub	1.42Å	1.43Å
N2	C5	sing	1.35Å	1.33Å
N2	C6	sing	1.47Å	1.45Å
N2	C8	sing	1.47Å	1.47Å
CL2	C23	sing	1.74Å	1.70Å
C3	C5	sing	1.51Å	1.49Å
C3	C11	sing	1.53Å	1.53Å
C3	C12	sing	1.53Å	1.52Å
C3	C17	sing	1.51Å	1.50Å
CL3	C27	sing	1.74Å	1.74Å
C4	C8	sing	1.55Å	1.55Å
C4	C9	sing	1.55Å	1.55Å
C5	O22	doub	1.21Å	1.22Å
C6	C9	sing	1.54Å	1.54Å
C6	C10	sing	1.51Å	1.50Å
C7	C23	doub	1.38Å	1.37Å	Aromatic
C7	C29	sing	1.38Å	1.37Å	Aromatic
C10	N14	sing	1.35Å	1.35Å
C10	O24	doub	1.21Å	1.24Å
C11	C12	sing	1.53Å	1.53Å
C13	N14	sing	1.47Å	1.45Å
C13	C15	sing	1.51Å	1.48Å
C13	C20	sing	1.53Å	1.53Å
C13	C21	sing	1.53Å	1.53Å
C15	N16	doub	1.28Å	1.30Å
C17	C25	doub	1.38Å	1.39Å	Aromatic
C17	C26	sing	1.38Å	1.39Å	Aromatic
C20	C21	sing	1.53Å	1.54Å
C23	C33	sing	1.38Å	1.39Å	Aromatic
C25	C30	sing	1.38Å	1.39Å	Aromatic
C26	C31	doub	1.38Å	1.37Å	Aromatic
C27	C30	doub	1.38Å	1.39Å	Aromatic
C27	C31	sing	1.38Å	1.39Å	Aromatic
C29	C34	doub	1.38Å	1.38Å	Aromatic
C33	C35	doub	1.38Å	1.38Å	Aromatic
C34	C35	sing	1.38Å	1.38Å	Aromatic
C4	H4	sing	1.09Å	1.10Å
C6	H6	sing	1.09Å	1.10Å
C8	H8	sing	1.09Å	1.10Å
C8	H8A	sing	1.09Å	1.10Å
C9	H9	sing	1.09Å	1.10Å
C9	H9A	sing	1.09Å	1.10Å
C11	H11	sing	1.09Å	1.10Å
C11	H11A	sing	1.09Å	1.10Å
C12	H12	sing	1.09Å	1.10Å
C12	H12A	sing	1.09Å	1.10Å
N14	HN14	sing	0.97Å	1.00Å
C15	H15	sing	1.08Å	1.08Å
N16	HN16	sing	0.97Å	1.00Å
C20	H20	sing	1.09Å	1.10Å
C20	H20A	sing	1.09Å	1.10Å
C21	H21	sing	1.09Å	1.10Å
C21	H21A	sing	1.09Å	1.10Å
C25	H25	sing	1.08Å	1.08Å
C26	H26	sing	1.08Å	1.08Å
C29	H29	sing	1.08Å	1.08Å
C30	H30	sing	1.08Å	1.08Å
C31	H31	sing	1.08Å	1.08Å
C33	H33	sing	1.08Å	1.08Å
C34	H34	sing	1.08Å	1.08Å
C35	H35	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C4	S1	C7	105.1°	104.4°
C4	S1	O18	106.4°	110.5°
C4	S1	O19	109.4°	110.6°
S1	C4	C8	114.9°	111.0°
S1	C4	C9	106.9°	111.0°
S1	C4	H4	105.9°	110.9°
C7	S1	O18	109.5°	104.3°
C7	S1	O19	103.3°	104.3°
S1	C7	C23	124.0°	120.0°
S1	C7	C29	117.7°	120.0°
O18	S1	O19	122.0°	121.0°
C5	N2	C6	121.3°	125.6°
C5	N2	C8	126.4°	125.7°
N2	C5	C3	119.3°	120.0°
N2	C5	O22	119.5°	120.0°
C6	N2	C8	112.2°	108.7°
N2	C6	C9	105.7°	107.3°
N2	C6	C10	114.1°	109.9°
N2	C6	H6	108.2°	109.9°
N2	C8	C4	103.4°	104.8°
N2	C8	H8	111.6°	110.4°
N2	C8	H8A	111.6°	110.3°
CL2	C23	C7	121.0°	120.0°
CL2	C23	C33	117.0°	120.1°
C5	C3	C11	117.4°	117.5°
C5	C3	C12	117.0°	117.5°
C5	C3	C17	113.2°	115.6°
C3	C5	O22	121.1°	120.0°
C11	C3	C12	60.4°	60.0°
C11	C3	C17	119.1°	117.5°
C3	C11	C12	59.6°	60.0°
C3	C11	H11	131.1°	117.5°
C3	C11	H11A	131.1°	117.5°
C12	C3	C17	120.1°	117.5°
C3	C12	C11	60.0°	60.0°
C3	C12	H12	130.9°	117.5°
C3	C12	H12A	130.9°	117.5°
C3	C17	C25	120.5°	119.9°
C3	C17	C26	118.7°	120.0°
CL3	C27	C30	121.2°	120.0°
CL3	C27	C31	117.9°	120.0°
C8	C4	C9	103.8°	101.5°
C8	C4	H4	108.9°	111.0°
C4	C8	H8	111.6°	110.4°
C4	C8	H8A	111.5°	110.4°
C4	C9	C6	102.3°	103.0°
C9	C4	H4	116.6°	111.2°
C4	C9	H9	111.9°	110.7°
C4	C9	H9A	111.9°	110.7°
C9	C6	C10	107.0°	109.9°
C9	C6	H6	115.2°	109.9°
C6	C9	H9	111.9°	110.7°
C6	C9	H9A	111.9°	110.8°
C6	C10	N14	114.0°	120.0°
C6	C10	O24	123.4°	120.1°
C10	C6	H6	106.9°	110.0°
C23	C7	C29	118.2°	120.0°
C7	C23	C33	122.0°	120.0°
C7	C29	C34	120.2°	120.0°
C7	C29	H29	119.9°	120.0°
N14	C10	O24	122.5°	119.9°
C10	N14	C13	123.0°	120.0°
C10	N14	HN14	118.5°	120.0°
C12	C11	H11	131.1°	117.5°
C12	C11	H11A	131.1°	117.5°
C11	C12	H12	130.9°	117.5°
C11	C12	H12A	130.9°	117.4°
N14	C13	C15	113.2°	115.6°
N14	C13	C20	118.8°	117.5°
N14	C13	C21	115.8°	117.5°
C13	N14	HN14	118.5°	120.0°
C15	C13	C20	119.9°	117.5°
C15	C13	C21	118.9°	117.5°
C13	C15	N16	123.4°	120.0°
C13	C15	H15	118.3°	120.0°
C20	C13	C21	60.4°	60.0°
C13	C20	C21	60.1°	60.0°
C13	C20	H20	130.9°	117.5°
C13	C20	H20A	130.9°	117.5°
C13	C21	C20	59.6°	60.0°
C13	C21	H21	131.2°	117.5°
C13	C21	H21A	131.1°	117.6°
N16	C15	H15	118.3°	120.0°
C15	N16	HN16	112.0°	120.0°
C25	C17	C26	120.7°	120.1°
C17	C25	C30	119.3°	120.0°
C17	C25	H25	120.4°	120.0°
C17	C26	C31	120.2°	120.0°
C17	C26	H26	119.9°	120.0°
C21	C20	H20	130.9°	117.5°
C21	C20	H20A	130.9°	117.5°
C20	C21	H21	131.1°	117.5°
C20	C21	H21A	131.2°	117.5°
C23	C33	C35	119.5°	120.0°
C23	C33	H33	120.2°	119.9°
C25	C30	C27	119.5°	120.0°
C30	C25	H25	120.3°	120.0°
C25	C30	H30	120.3°	120.0°
C26	C31	C27	119.3°	120.0°
C31	C26	H26	119.9°	120.0°
C26	C31	H31	120.3°	120.0°
C30	C27	C31	120.9°	120.0°
C27	C30	H30	120.2°	120.0°
C27	C31	H31	120.4°	120.0°
C29	C34	C35	121.8°	120.0°
C34	C29	H29	119.9°	120.0°
C29	C34	H34	119.1°	120.0°
C33	C35	C34	118.2°	120.0°
C35	C33	H33	120.2°	120.0°
C33	C35	H35	120.9°	120.0°
C35	C34	H34	119.1°	120.0°
C34	C35	H35	120.9°	119.9°
H8	C8	H8A	107.3°	110.4°
H9	C9	H9A	106.9°	110.7°
H11	C11	H11A	81.5°	115.5°
H12	C12	H12A	81.8°	115.6°
H20	C20	H20A	81.8°	115.5°
H21	C21	H21A	81.4°	115.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C4	S1	C7	O18	113.9°	116.1°
C4	S1	C7	O19	114.7°	116.1°
C4	S1	O18	O19	126.3°	131.5°
S1	C4	C8	N2	86.7°	155.1°
S1	C4	C8	C9	116.5°	118.0°
S1	C4	C8	H4	118.6°	123.8°
S1	C4	C9	H4	118.3°	123.9°
S1	C4	C9	C6	86.5°	153.5°
C4	S1	C7	C23	70.2°	75.7°
C4	S1	C7	C29	107.9°	104.0°
S1	C4	C8	H8	33.3°	36.2°
S1	C4	C8	H8A	153.3°	86.1°
S1	C4	C9	H9	33.5°	35.2°
S1	C4	C9	H9A	153.5°	88.1°
C7	S1	O18	O19	120.6°	116.8°
S1	C7	C23	CL2	1.7°	0.0°
C7	S1	C4	C8	60.4°	74.3°
C7	S1	C4	C9	175.0°	173.6°
S1	C7	C23	C29	178.1°	179.8°
S1	C7	C23	C33	179.7°	180.0°
S1	C7	C29	C34	180.0°	180.0°
C7	S1	C4	H4	59.9°	49.5°
S1	C7	C29	H29	0.0°	0.0°
O18	S1	C4	C8	176.5°	174.0°
O18	S1	C4	C9	68.8°	61.9°
O18	S1	C7	C23	43.7°	168.2°
O18	S1	C7	C29	138.1°	12.0°
O18	S1	C4	H4	56.2°	62.1°
O19	S1	C4	C8	49.9°	37.3°
O19	S1	C4	C9	64.7°	74.8°
O19	S1	C7	C23	175.1°	40.3°
O19	S1	C7	C29	6.8°	139.9°
O19	S1	C4	H4	170.2°	161.2°
C5	N2	C6	C8	175.8°	179.7°
N2	C5	C3	O22	177.4°	180.0°
N2	C5	C3	C11	79.7°	136.3°
N2	C5	C3	C12	148.5°	67.7°
N2	C5	C3	C17	65.2°	78.1°
C5	N2	C8	C4	163.0°	155.9°
C5	N2	C6	C9	174.3°	179.0°
C5	N2	C6	C10	57.0°	59.6°
C5	N2	C6	H6	61.9°	61.6°
C5	N2	C8	H8	43.0°	85.2°
C5	N2	C8	H8A	77.0°	37.1°
C6	N2	C5	C3	179.5°	174.6°
C6	N2	C8	C4	12.5°	24.4°
N2	C6	C9	C4	28.1°	22.0°
C6	N2	C5	O22	3.1°	5.4°
N2	C6	C9	C10	122.0°	119.4°
N2	C6	C9	H6	119.3°	119.4°
N2	C6	C10	H6	119.6°	121.1°
N2	C6	C10	N14	127.7°	180.0°
N2	C6	C10	O24	56.1°	0.0°
C6	N2	C8	H8	132.5°	94.5°
C6	N2	C8	H8A	107.5°	143.2°
N2	C6	C9	H9	148.1°	96.3°
N2	C6	C9	H9A	91.9°	140.4°
C8	N2	C5	C3	4.4°	5.0°
N2	C8	C4	H8	120.0°	118.9°
N2	C8	C4	H8A	120.0°	118.8°
N2	C8	C4	C9	29.7°	37.1°
C8	N2	C5	O22	178.2°	175.0°
C8	N2	C6	C9	10.0°	1.3°
C8	N2	C6	C10	127.3°	120.7°
N2	C8	C4	H4	154.6°	81.1°
C8	N2	C6	H6	113.9°	118.1°
N2	C8	H8	H8A	122.5°	122.3°
CL2	C23	C7	C33	177.9°	180.0°
CL2	C23	C7	C29	179.9°	179.8°
CL2	C23	C33	C35	180.0°	180.0°
CL2	C23	C33	H33	0.0°	0.0°
C5	C3	C11	C12	107.1°	107.5°
C5	C3	C11	C17	142.8°	145.0°
C5	C3	C12	C17	143.8°	145.1°
C5	C3	C17	C25	115.2°	1.8°
C5	C3	C17	C26	62.7°	178.4°
C5	C3	C11	H11	132.9°	145.0°
C5	C3	C11	H11A	12.9°	0.0°
C5	C3	C12	H12	12.3°	0.0°
C5	C3	C12	H12A	132.3°	145.1°
C11	C3	C12	C17	108.5°	107.4°
C11	C3	C5	O22	102.9°	43.7°
C3	C11	C12	H11	120.0°	107.5°
C3	C11	C12	H11A	120.0°	107.5°
C11	C3	C17	C25	29.1°	143.8°
C11	C3	C17	C26	153.1°	36.0°
C3	C11	H11	H11A	138.7°	145.6°
C11	C3	C12	H12	120.0°	107.5°
C11	C3	C12	H12A	120.0°	107.4°
C12	C3	C5	O22	34.1°	112.3°
C12	C3	C17	C25	99.7°	147.5°
C12	C3	C17	C26	82.4°	32.6°
C3	C12	H12	H12A	138.6°	145.7°
C17	C3	C5	O22	112.1°	101.9°
C3	C17	C25	C26	177.8°	179.8°
C3	C17	C25	C30	179.0°	180.0°
C3	C17	C26	C31	178.1°	180.0°
C17	C3	C11	H11	9.9°	0.0°
C17	C3	C11	H11A	129.9°	145.0°
C17	C3	C12	H12	131.5°	145.0°
C17	C3	C12	H12A	11.5°	0.0°
C3	C17	C25	H25	1.0°	0.1°
C3	C17	C26	H26	1.9°	0.1°
CL3	C27	C30	C25	179.1°	180.0°
CL3	C27	C31	C26	180.0°	179.9°
CL3	C27	C30	C31	178.5°	179.7°
CL3	C27	C30	H30	0.9°	0.1°
CL3	C27	C31	H31	0.0°	0.0°
C8	C4	C9	H4	119.8°	118.1°
C8	C4	C9	C6	35.4°	35.5°
C4	C8	H8	H8A	122.5°	122.3°
C8	C4	C9	H9	155.4°	82.9°
C8	C4	C9	H9A	84.6°	153.9°
C4	C9	C6	H9	120.0°	118.4°
C4	C9	C6	H9A	120.0°	118.4°
C4	C9	C6	C10	150.1°	97.4°
C4	C9	C6	H6	91.3°	141.4°
C9	C4	C8	H8	149.7°	81.8°
C9	C4	C8	H8A	90.3°	155.9°
C4	C9	H9	H9A	122.9°	123.2°
C9	C6	C10	H6	123.9°	121.2°
C9	C6	C10	N14	115.7°	62.2°
C9	C6	C10	O24	60.5°	117.8°
C6	C9	C4	H4	155.2°	82.6°
C6	C9	H9	H9A	122.9°	123.2°
C6	C10	N14	O24	176.2°	180.0°
C6	C10	N14	C13	175.4°	180.0°
C10	C6	C9	H9	89.9°	144.3°
C10	C6	C9	H9A	30.1°	21.0°
C6	C10	N14	HN14	4.6°	0.0°
C23	C7	C29	C34	1.7°	0.3°
C7	C23	C33	C35	2.0°	0.1°
C23	C7	C29	H29	178.3°	179.8°
C7	C23	C33	H33	178.0°	180.0°
C29	C7	C23	C33	2.2°	0.2°
C7	C29	C34	H29	180.0°	179.9°
C7	C29	C34	C35	1.0°	0.0°
C7	C29	C34	H34	179.0°	179.9°
C10	N14	C13	HN14	180.0°	180.0°
C10	N14	C13	C15	91.1°	34.4°
C10	N14	C13	C20	57.6°	179.9°
C10	N14	C13	C21	126.5°	111.3°
N14	C10	C6	H6	8.2°	59.0°
O24	C10	N14	C13	0.9°	0.0°
O24	C10	C6	H6	175.6°	121.1°
O24	C10	N14	HN14	179.1°	180.0°
C12	C11	H11	H11A	138.7°	145.7°
C11	C12	H12	H12A	138.6°	145.6°
N14	C13	C15	C20	148.4°	145.7°
N14	C13	C15	C21	141.1°	145.6°
N14	C13	C20	C21	105.0°	107.5°
N14	C13	C15	N16	173.5°	25.6°
N14	C13	C15	H15	6.5°	154.4°
N14	C13	C20	H20	135.0°	145.1°
N14	C13	C20	H20A	15.0°	0.0°
N14	C13	C21	H21	10.1°	0.0°
N14	C13	C21	H21A	130.1°	145.0°
C15	C13	C20	C21	108.3°	107.5°
C13	C15	N16	H15	180.0°	180.0°
C15	C13	N14	HN14	88.9°	145.6°
C13	C15	N16	HN16	180.0°	179.9°
C15	C13	C20	H20	11.7°	0.0°
C15	C13	C20	H20A	131.7°	145.0°
C15	C13	C21	H21	130.1°	145.0°
C15	C13	C21	H21A	10.0°	0.1°
C20	C13	C15	N16	38.1°	120.1°
C13	C20	C21	H20	120.0°	107.5°
C13	C20	C21	H20A	120.0°	107.5°
C20	C13	N14	HN14	122.4°	0.1°
C20	C13	C15	H15	141.9°	59.9°
C13	C20	H20	H20A	138.6°	145.7°
C20	C13	C21	H21	120.0°	107.5°
C20	C13	C21	H21A	120.0°	107.5°
C21	C13	C15	N16	32.4°	171.2°
C21	C13	N14	HN14	53.5°	68.8°
C21	C13	C15	H15	147.6°	8.7°
C13	C21	H21	H21A	138.7°	145.8°
C17	C25	C30	H25	180.0°	180.0°
C25	C17	C26	C31	0.2°	0.1°
C17	C25	C30	C27	2.2°	0.0°
C25	C17	C26	H26	179.8°	179.7°
C17	C25	C30	H30	177.8°	180.0°
C26	C17	C25	C30	1.1°	0.2°
C17	C26	C31	H26	180.0°	179.9°
C17	C26	C31	C27	0.4°	0.2°
C26	C17	C25	H25	178.9°	179.8°
C17	C26	C31	H31	179.6°	179.9°
C21	C20	H20	H20A	138.5°	145.7°
C20	C21	H21	H21A	138.7°	145.6°
C23	C33	C35	H33	180.0°	180.0°
C23	C33	C35	C34	1.2°	0.3°
C23	C33	C35	H35	178.8°	180.0°
C25	C30	C27	H30	180.0°	179.9°
C25	C30	C27	C31	2.5°	0.3°
C26	C31	C27	C30	1.5°	0.4°
C26	C31	C27	H31	180.0°	179.9°
C27	C30	C25	H25	177.8°	180.0°
C30	C27	C31	H31	178.5°	179.7°
C27	C31	C26	H26	179.6°	180.0°
C31	C27	C30	H30	177.6°	179.7°
C29	C34	C35	C33	0.8°	0.3°
C29	C34	C35	H34	180.0°	179.9°
C29	C34	C35	H35	179.2°	180.0°
C33	C35	C34	H35	180.0°	179.7°
C33	C35	C34	H34	179.2°	179.7°
C35	C34	C29	H29	178.9°	180.0°
C34	C35	C33	H33	178.8°	179.7°
H4	C4	C8	H8	85.4°	160.0°
H4	C4	C8	H8A	34.6°	37.7°
H4	C4	C9	H9	84.8°	159.0°
H4	C4	C9	H9A	35.2°	35.8°
H6	C6	C9	H9	28.8°	23.0°
H6	C6	C9	H9A	148.7°	100.2°
H11	C11	C12	H12	120.0°	145.0°
H11	C11	C12	H12A	0.0°	0.0°
H11A	C11	C12	H12	0.0°	0.1°
H11A	C11	C12	H12A	120.0°	145.0°
H15	C15	N16	HN16	0.0°	0.1°
H20	C20	C21	H21	119.9°	145.0°
H20	C20	C21	H21A	0.1°	0.0°
H20A	C20	C21	H21	0.0°	0.0°
H20A	C20	C21	H21A	120.0°	144.9°
H25	C25	C30	H30	2.2°	0.1°
H26	C26	C31	H31	0.4°	0.1°
H29	C29	C34	H34	1.1°	0.1°
H33	C33	C35	H35	1.2°	0.1°
H34	C34	C35	H35	0.8°	0.0°

Definition date:	2011-05-19
Last modified:	2011-11-21
Release status:	OBS
Processing site:	EBI
Replaced by:	424
Derived from:	2YJC