E4D

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.54Å	1.53Å
C1	S11	sing	1.82Å	1.79Å
C1	C12	sing	1.51Å	1.51Å
C1	H1	sing	1.09Å	1.12Å
C2	O3	sing	1.41Å	1.43Å
C2	C19	sing	1.51Å	1.53Å
C2	H2	sing	1.09Å	1.12Å
O3	C4	sing	1.35Å	1.34Å
C4	C5	doub	1.40Å	1.39Å	Aromatic
C4	C10	sing	1.39Å	1.42Å	Aromatic
C5	C6	sing	1.38Å	1.39Å	Aromatic
C5	H5	sing	1.08Å	1.10Å
C6	C7	doub	1.39Å	1.40Å	Aromatic
C6	H6	sing	1.08Å	1.10Å
C7	O8	sing	1.36Å	1.34Å
C7	C9	sing	1.38Å	1.40Å	Aromatic
O8	HO8	sing	0.97Å	0.95Å
C9	C10	doub	1.39Å	1.39Å	Aromatic
C9	H9	sing	1.08Å	1.10Å
C10	S11	sing	1.77Å	1.50Å
C12	C13	doub	1.38Å	1.40Å	Aromatic
C12	C18	sing	1.38Å	1.40Å	Aromatic
C13	C14	sing	1.38Å	1.40Å	Aromatic
C13	H13	sing	1.08Å	1.10Å
C14	C15	doub	1.39Å	1.40Å	Aromatic
C14	H14	sing	1.08Å	1.10Å
C15	O16	sing	1.36Å	1.35Å
C15	C17	sing	1.39Å	1.40Å	Aromatic
O16	H16	sing	0.97Å	0.95Å
C17	C18	doub	1.38Å	1.40Å	Aromatic
C17	H17	sing	1.08Å	1.10Å
C18	H18	sing	1.08Å	1.10Å
C19	C20	doub	1.38Å	1.40Å	Aromatic
C19	C24	sing	1.38Å	1.40Å	Aromatic
C20	C21	sing	1.38Å	1.40Å	Aromatic
C20	H20	sing	1.08Å	1.10Å
C21	C22	doub	1.39Å	1.42Å	Aromatic
C21	H21	sing	1.08Å	1.10Å
C22	C23	sing	1.39Å	1.38Å	Aromatic
C22	O25	sing	1.36Å	1.36Å
C23	C24	doub	1.38Å	1.42Å	Aromatic
C23	H23	sing	1.08Å	1.10Å
C24	H24	sing	1.08Å	1.10Å
O25	C26	sing	1.43Å	1.44Å
C26	C27	sing	1.53Å	1.55Å
C26	H261	sing	1.09Å	1.12Å
C26	H262	sing	1.09Å	1.12Å
C27	N28	sing	1.47Å	1.48Å
C27	H271	sing	1.09Å	1.12Å
C27	H272	sing	1.09Å	1.11Å
N28	C29	sing	1.47Å	1.45Å
N28	C33	sing	1.47Å	1.47Å
C29	C30	sing	1.53Å	1.54Å
C29	H291	sing	1.09Å	1.12Å
C29	H292	sing	1.09Å	1.12Å
C30	C31	sing	1.53Å	1.54Å
C30	H301	sing	1.09Å	1.12Å
C30	H302	sing	1.09Å	1.12Å
C31	C32	sing	1.53Å	1.55Å
C31	H311	sing	1.09Å	1.12Å
C31	H312	sing	1.09Å	1.11Å
C32	C33	sing	1.53Å	1.55Å
C32	H321	sing	1.09Å	1.12Å
C32	H322	sing	1.09Å	1.11Å
C33	H331	sing	1.09Å	1.12Å
C33	H332	sing	1.09Å	1.12Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	S11	108.9°	106.6°
C2	C1	C12	108.7°	110.0°
C2	C1	H1	115.4°	110.1°
C1	C2	O3	109.7°	108.8°
C1	C2	C19	117.1°	109.6°
C1	C2	H2	103.5°	109.6°
S11	C1	C12	120.8°	110.1°
S11	C1	H1	101.5°	110.1°
C1	S11	C10	114.4°	99.1°
C12	C1	H1	101.6°	110.0°
C1	C12	C13	125.3°	119.9°
C1	C12	C18	115.3°	120.0°
O3	C2	C19	108.3°	109.6°
O3	C2	H2	113.1°	109.6°
C2	O3	C4	122.8°	113.5°
C19	C2	H2	105.0°	109.7°
C2	C19	C20	114.7°	119.9°
C2	C19	C24	126.6°	119.9°
O3	C4	C5	118.3°	115.4°
O3	C4	C10	121.5°	126.1°
C5	C4	C10	120.2°	118.5°
C4	C5	C6	121.2°	121.2°
C4	C5	H5	119.3°	119.4°
C4	C10	C9	117.8°	120.2°
C4	C10	S11	119.5°	122.1°
C6	C5	H5	119.5°	119.4°
C5	C6	C7	118.7°	120.1°
C5	C6	H6	120.1°	120.0°
C7	C6	H6	121.2°	119.9°
C6	C7	O8	118.2°	120.3°
C6	C7	C9	119.3°	119.4°
O8	C7	C9	122.3°	120.3°
C7	O8	HO8	118.2°	106.8°
C7	C9	C10	121.8°	120.6°
C7	C9	H9	119.8°	119.7°
C10	C9	H9	118.4°	119.7°
C9	C10	S11	122.8°	117.7°
C13	C12	C18	119.4°	120.1°
C12	C13	C14	120.2°	120.1°
C12	C13	H13	119.7°	119.9°
C12	C18	C17	121.1°	120.1°
C12	C18	H18	119.6°	120.0°
C14	C13	H13	120.1°	120.0°
C13	C14	C15	119.9°	120.0°
C13	C14	H14	119.9°	120.0°
C15	C14	H14	120.2°	120.0°
C14	C15	O16	120.2°	120.1°
C14	C15	C17	120.4°	119.9°
O16	C15	C17	119.3°	120.0°
C15	O16	H16	120.2°	106.8°
C15	C17	C18	119.0°	119.9°
C15	C17	H17	120.5°	120.0°
C18	C17	H17	120.5°	120.1°
C17	C18	H18	119.4°	120.0°
C20	C19	C24	118.7°	120.2°
C19	C20	C21	121.6°	120.0°
C19	C20	H20	119.3°	120.0°
C19	C24	C23	120.1°	120.0°
C19	C24	H24	119.1°	120.0°
C21	C20	H20	119.1°	120.0°
C20	C21	C22	119.4°	119.9°
C20	C21	H21	119.6°	120.0°
C22	C21	H21	120.9°	120.1°
C21	C22	C23	119.3°	119.9°
C21	C22	O25	121.1°	120.0°
C23	C22	O25	119.5°	120.1°
C22	C23	C24	120.6°	120.0°
C22	C23	H23	118.4°	120.0°
C22	O25	C26	127.7°	106.8°
C24	C23	H23	121.0°	120.0°
C23	C24	H24	120.8°	120.0°
O25	C26	C27	114.9°	109.5°
O25	C26	H261	110.2°	109.5°
O25	C26	H262	110.2°	109.4°
C27	C26	H261	110.2°	109.5°
C27	C26	H262	110.2°	109.4°
C26	C27	N28	122.9°	109.5°
C26	C27	H271	107.5°	109.4°
C26	C27	H272	107.4°	109.5°
H261	C26	H262	100.0°	109.5°
N28	C27	H271	107.4°	109.5°
N28	C27	H272	107.5°	109.5°
C27	N28	C29	118.0°	106.7°
C27	N28	C33	119.1°	106.7°
H271	C27	H272	102.3°	109.4°
C29	N28	C33	113.2°	107.4°
N28	C29	C30	114.5°	109.8°
N28	C29	H291	110.4°	109.4°
N28	C29	H292	110.4°	109.4°
N28	C33	C32	109.9°	109.8°
N28	C33	H331	112.0°	109.4°
N28	C33	H332	112.0°	109.5°
C30	C29	H291	110.4°	109.5°
C30	C29	H292	110.4°	109.4°
C29	C30	C31	112.0°	109.3°
C29	C30	H301	111.2°	109.5°
C29	C30	H302	111.3°	109.5°
H291	C29	H292	99.9°	109.4°
C31	C30	H301	111.3°	109.5°
C31	C30	H302	111.3°	109.5°
C30	C31	C32	107.3°	108.9°
C30	C31	H311	113.0°	109.6°
C30	C31	H312	113.0°	109.6°
H301	C30	H302	99.1°	109.5°
C32	C31	H311	113.0°	109.5°
C32	C31	H312	113.0°	109.6°
C31	C32	C33	111.1°	109.2°
C31	C32	H321	111.6°	109.5°
C31	C32	H322	111.6°	109.5°
H311	C31	H312	97.4°	109.7°
C33	C32	H321	111.6°	109.6°
C33	C32	H322	111.6°	109.5°
C32	C33	H331	112.0°	109.4°
C32	C33	H332	112.0°	109.4°
H321	C32	H322	98.8°	109.5°
H331	C33	H332	98.4°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	S11	C12	126.7°	119.2°
C2	C1	S11	H1	122.1°	119.4°
C2	C1	C12	H1	122.2°	121.4°
C1	C2	O3	C19	128.9°	119.9°
C1	C2	O3	H2	115.0°	119.8°
C1	C2	C19	H2	114.2°	120.3°
C1	C2	O3	C4	58.2°	67.2°
C2	C1	S11	C10	22.1°	42.5°
C2	C1	C12	C13	101.0°	79.0°
C2	C1	C12	C18	79.7°	101.0°
C1	C2	C19	C20	132.0°	90.4°
C1	C2	C19	C24	47.8°	89.3°
S11	C1	C12	H1	111.0°	121.4°
S11	C1	C2	O3	46.3°	74.6°
S11	C1	C2	C19	77.7°	165.5°
S11	C1	C2	H2	167.3°	45.2°
C1	S11	C10	C4	0.1°	11.2°
C1	S11	C10	C9	179.5°	168.9°
S11	C1	C12	C13	25.8°	38.1°
S11	C1	C12	C18	153.5°	141.9°
C12	C1	C2	O3	179.6°	44.7°
C12	C1	C2	C19	55.7°	75.2°
C12	C1	C2	H2	59.3°	164.4°
C12	C1	S11	C10	148.9°	76.7°
C1	C12	C13	C18	179.2°	180.0°
C1	C12	C13	C14	180.0°	179.6°
C1	C12	C13	H13	0.0°	0.0°
C1	C12	C18	C17	178.8°	179.9°
C1	C12	C18	H18	1.2°	0.1°
H1	C1	C2	O3	67.0°	166.1°
H1	C1	C2	C19	169.1°	46.2°
H1	C1	C2	H2	54.0°	74.2°
H1	C1	S11	C10	100.0°	161.9°
H1	C1	C12	C13	136.8°	159.5°
H1	C1	C12	C18	42.4°	20.5°
O3	C2	C19	H2	121.2°	120.3°
C2	O3	C4	C5	144.5°	152.4°
C2	O3	C4	C10	34.8°	29.5°
O3	C2	C19	C20	103.3°	150.3°
O3	C2	C19	C24	76.8°	30.0°
C19	C2	O3	C4	70.7°	172.9°
C2	C19	C20	C24	179.8°	179.7°
C2	C19	C20	C21	179.1°	179.7°
C2	C19	C20	H20	0.9°	0.2°
C2	C19	C24	C23	177.9°	180.0°
C2	C19	C24	H24	2.1°	0.1°
H2	C2	O3	C4	173.3°	52.5°
H2	C2	C19	C20	17.8°	29.9°
H2	C2	C19	C24	162.0°	150.4°
O3	C4	C5	C10	179.2°	178.3°
O3	C4	C5	C6	175.3°	177.3°
O3	C4	C5	H5	4.7°	2.7°
O3	C4	C10	C9	177.0°	176.8°
O3	C4	C10	S11	3.3°	3.3°
C4	C5	C6	H5	180.0°	180.0°
C4	C5	C6	C7	11.3°	0.2°
C4	C5	C6	H6	168.7°	179.9°
C5	C4	C10	C9	3.8°	1.3°
C5	C4	C10	S11	175.9°	178.6°
C10	C4	C5	C6	3.9°	1.0°
C10	C4	C5	H5	176.1°	179.0°
C4	C10	C9	C7	4.0°	0.7°
C4	C10	C9	S11	179.7°	179.9°
C4	C10	C9	H9	176.0°	179.4°
C5	C6	C7	H6	180.0°	179.9°
C5	C6	C7	O8	174.0°	179.5°
C5	C6	C7	C9	10.9°	0.4°
H5	C5	C6	C7	168.7°	179.9°
H5	C5	C6	H6	11.3°	0.1°
C6	C7	O8	C9	175.0°	179.9°
C6	C7	O8	HO8	180.0°	89.9°
C6	C7	C9	C10	3.3°	0.2°
C6	C7	C9	H9	176.7°	179.7°
H6	C6	C7	O8	6.1°	0.6°
H6	C6	C7	C9	169.1°	179.5°
O8	C7	C9	C10	178.3°	179.8°
O8	C7	C9	H9	1.7°	0.3°
C9	C7	O8	HO8	5.0°	90.0°
C7	C9	C10	H9	180.0°	179.9°
C7	C9	C10	S11	175.6°	179.2°
H9	C9	C10	S11	4.3°	0.7°
C12	C13	C14	H13	180.0°	179.6°
C12	C13	C14	C15	0.5°	0.7°
C12	C13	C14	H14	179.4°	180.0°
C13	C12	C18	C17	1.9°	0.1°
C13	C12	C18	H18	178.1°	179.9°
C18	C12	C13	C14	0.8°	0.4°
C18	C12	C13	H13	179.2°	180.0°
C12	C18	C17	C15	2.7°	0.0°
C12	C18	C17	H18	180.0°	180.0°
C12	C18	C17	H17	177.3°	180.0°
C13	C14	C15	H14	180.0°	179.3°
C13	C14	C15	O16	178.3°	179.7°
C13	C14	C15	C17	1.4°	0.6°
H13	C13	C14	C15	179.5°	179.8°
H13	C13	C14	H14	0.6°	0.4°
C14	C15	O16	C17	177.0°	179.7°
C14	C15	O16	H16	180.0°	90.3°
C14	C15	C17	C18	2.4°	0.3°
C14	C15	C17	H17	177.6°	179.8°
H14	C14	C15	O16	1.7°	0.3°
H14	C14	C15	C17	178.6°	179.9°
O16	C15	C17	C18	179.4°	180.0°
O16	C15	C17	H17	0.6°	0.0°
C17	C15	O16	H16	3.1°	90.0°
C15	C17	C18	H17	180.0°	179.9°
C15	C17	C18	H18	177.3°	180.0°
H17	C17	C18	H18	2.7°	0.1°
C19	C20	C21	H20	180.0°	179.5°
C19	C20	C21	C22	2.2°	0.5°
C19	C20	C21	H21	177.8°	179.7°
C20	C19	C24	C23	2.3°	0.3°
C20	C19	C24	H24	177.7°	179.8°
C24	C19	C20	C21	1.1°	0.6°
C24	C19	C20	H20	178.9°	179.9°
C19	C24	C23	C22	4.7°	0.0°
C19	C24	C23	H24	180.0°	179.9°
C19	C24	C23	H23	175.3°	179.9°
C20	C21	C22	H21	180.0°	179.7°
C20	C21	C22	C23	4.6°	0.3°
C20	C21	C22	O25	178.1°	179.7°
H20	C20	C21	C22	177.8°	180.0°
H20	C20	C21	H21	2.2°	0.2°
C21	C22	C23	O25	177.4°	180.0°
C21	C22	C23	C24	5.8°	0.0°
C21	C22	C23	H23	174.2°	179.9°
C21	C22	O25	C26	5.4°	0.0°
H21	C21	C22	C23	175.4°	180.0°
H21	C21	C22	O25	1.9°	0.0°
C22	C23	C24	H23	180.0°	179.9°
C22	C23	C24	H24	175.3°	179.9°
C23	C22	O25	C26	177.2°	180.0°
O25	C22	C23	C24	176.8°	180.0°
O25	C22	C23	H23	3.2°	0.1°
C22	O25	C26	C27	130.8°	180.0°
C22	O25	C26	H261	5.5°	60.0°
C22	O25	C26	H262	103.9°	60.0°
H23	C23	C24	H24	4.7°	0.0°
O25	C26	C27	H261	125.3°	120.1°
O25	C26	C27	H262	125.3°	119.9°
O25	C26	H261	H262	116.1°	120.0°
O25	C26	C27	N28	41.1°	60.0°
O25	C26	C27	H271	84.1°	60.0°
O25	C26	C27	H272	166.4°	180.0°
C27	C26	H261	H262	116.0°	120.0°
C26	C27	N28	H271	125.3°	120.0°
C26	C27	N28	H272	125.3°	120.1°
C26	C27	H271	H272	113.0°	120.0°
C26	C27	N28	C29	43.1°	65.5°
C26	C27	N28	C33	100.6°	180.0°
H261	C26	C27	N28	166.4°	180.0°
H261	C26	C27	H271	41.1°	60.0°
H261	C26	C27	H272	68.3°	59.9°
H262	C26	C27	N28	84.2°	60.0°
H262	C26	C27	H271	150.6°	180.0°
H262	C26	C27	H272	41.1°	60.1°
N28	C27	H271	H272	113.0°	120.0°
C27	N28	C29	C33	145.8°	114.1°
C27	N28	C29	C30	162.1°	179.7°
C27	N28	C29	H291	72.6°	60.2°
C27	N28	C29	H292	36.8°	59.6°
C27	N28	C33	C32	158.8°	179.7°
C27	N28	C33	H331	33.5°	59.7°
C27	N28	C33	H332	75.9°	60.2°
H271	C27	N28	C29	82.1°	174.5°
H271	C27	N28	C33	134.1°	60.0°
H272	C27	N28	C29	168.4°	54.5°
H272	C27	N28	C33	24.7°	60.0°
N28	C29	C30	H291	125.3°	120.1°
N28	C29	C30	H292	125.3°	120.0°
N28	C29	H291	H292	116.2°	119.8°
N28	C29	C30	C31	50.8°	61.4°
N28	C29	C30	H301	176.0°	178.7°
N28	C29	C30	H302	74.5°	58.5°
C29	N28	C33	C32	55.8°	65.6°
C29	N28	C33	H331	178.9°	54.4°
C29	N28	C33	H332	69.5°	174.3°
C33	N28	C29	C30	52.1°	65.6°
C33	N28	C29	H291	73.2°	174.2°
C33	N28	C29	H292	177.4°	54.4°
N28	C33	C32	C31	60.1°	61.3°
N28	C33	C32	H331	125.3°	120.0°
N28	C33	C32	H332	125.3°	120.2°
N28	C33	C32	H321	174.6°	178.7°
N28	C33	C32	H322	65.1°	58.6°
N28	C33	H331	H332	118.0°	119.9°
C30	C29	H291	H292	116.2°	119.9°
C29	C30	C31	H301	125.2°	119.9°
C29	C30	C31	H302	125.3°	119.9°
C29	C30	H301	H302	117.1°	120.1°
C29	C30	C31	C32	52.3°	55.6°
C29	C30	C31	H311	73.0°	64.2°
C29	C30	C31	H312	177.6°	175.4°
H291	C29	C30	C31	74.5°	178.5°
H291	C29	C30	H301	50.7°	58.6°
H291	C29	C30	H302	160.2°	61.5°
H292	C29	C30	C31	176.0°	58.6°
H292	C29	C30	H301	58.7°	61.3°
H292	C29	C30	H302	50.7°	178.6°
C31	C30	H301	H302	117.2°	120.1°
C30	C31	C32	H311	125.3°	119.8°
C30	C31	C32	H312	125.3°	119.9°
C30	C31	H311	H312	118.9°	120.3°
C30	C31	C32	C33	57.9°	55.5°
C30	C31	C32	H321	176.9°	175.5°
C30	C31	C32	H322	67.4°	64.4°
H301	C30	C31	C32	177.5°	175.5°
H301	C30	C31	H311	52.2°	55.7°
H301	C30	C31	H312	57.2°	64.7°
H302	C30	C31	C32	73.0°	64.4°
H302	C30	C31	H311	161.7°	175.9°
H302	C30	C31	H312	52.3°	55.5°
C32	C31	H311	H312	118.9°	120.3°
C31	C32	C33	H321	125.3°	120.0°
C31	C32	C33	H322	125.3°	119.9°
C31	C32	H321	H322	117.5°	120.1°
C31	C32	C33	H331	174.6°	58.7°
C31	C32	C33	H332	65.1°	178.5°
H311	C31	C32	C33	67.4°	64.3°
H311	C31	C32	H321	57.9°	55.8°
H311	C31	C32	H322	167.3°	175.8°
H312	C31	C32	C33	176.8°	175.4°
H312	C31	C32	H321	51.6°	64.6°
H312	C31	C32	H322	57.9°	55.5°
C33	C32	H321	H322	117.5°	120.1°
C32	C33	H331	H332	117.9°	119.8°
H321	C32	C33	H331	49.3°	61.3°
H321	C32	C33	H332	60.1°	58.5°
H322	C32	C33	H331	60.1°	178.6°
H322	C32	C33	H332	169.6°	61.6°

Definition date:	2004-03-10
Last modified:	2021-03-01
Release status:	REL
Processing site:	RCSB
Derived from:	1SJ0