3J0

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O39	C38	doub	1.21Å	1.28Å
C38	O40	sing	1.35Å	1.27Å
C38	C27	sing	1.48Å	1.53Å
C27	C26	sing	1.41Å	1.42Å	Aromatic
C27	N28	doub	1.32Å	1.30Å	Aromatic
C26	C25	doub	1.37Å	1.40Å	Aromatic
O04	C02	doub	1.22Å	1.26Å
O01	C02	sing	1.35Å	1.25Å
C02	C03	sing	1.46Å	1.50Å
N28	N29	sing	1.28Å	1.31Å	Aromatic
C23	C24	doub	1.38Å	1.40Å	Aromatic
C23	C22	sing	1.40Å	1.41Å	Aromatic
C25	C22	sing	1.48Å	1.52Å
C25	N29	sing	1.37Å	1.32Å	Aromatic
C24	C19	sing	1.38Å	1.42Å	Aromatic
C22	C21	doub	1.40Å	1.40Å	Aromatic
N29	C30	sing	1.40Å	1.40Å
C03	O08	sing	1.35Å	1.32Å	Aromatic
C03	C05	doub	1.38Å	1.41Å	Aromatic
O08	C07	sing	1.34Å	1.31Å	Aromatic
C10	C11	doub	1.37Å	1.40Å	Aromatic
C10	C09	sing	1.40Å	1.38Å	Aromatic
C11	C12	sing	1.40Å	1.38Å	Aromatic
C19	C18	sing	1.51Å	1.47Å
C19	C20	doub	1.38Å	1.39Å	Aromatic
C05	C06	sing	1.40Å	1.45Å	Aromatic
C07	C09	sing	1.48Å	1.47Å
C07	C06	doub	1.37Å	1.42Å	Aromatic
C21	C20	sing	1.38Å	1.40Å	Aromatic
C30	C31	doub	1.39Å	1.39Å	Aromatic
C30	C35	sing	1.39Å	1.40Å	Aromatic
N16	C18	sing	1.47Å	1.49Å
N16	C15	sing	1.35Å	1.43Å
C09	C14	doub	1.40Å	1.39Å	Aromatic
C31	C32	sing	1.38Å	1.38Å	Aromatic
C12	C15	sing	1.48Å	1.53Å
C12	C13	doub	1.40Å	1.39Å	Aromatic
C35	C34	doub	1.38Å	1.38Å	Aromatic
C15	S17	doub	1.71Å	1.66Å
C14	C13	sing	1.37Å	1.37Å	Aromatic
C32	CL7	sing	1.74Å	1.74Å
C32	C33	doub	1.39Å	1.39Å	Aromatic
C34	C33	sing	1.38Å	1.40Å	Aromatic
C33	CL6	sing	1.74Å	1.72Å
C10	H1	sing	1.08Å	1.08Å
C13	H2	sing	1.08Å	1.08Å
C20	H3	sing	1.08Å	1.08Å
C21	H4	sing	1.08Å	1.08Å
C24	H5	sing	1.08Å	1.08Å
C26	H6	sing	1.08Å	1.08Å
O01	H7	sing	0.97Å	0.95Å
C05	H8	sing	1.08Å	1.08Å
C06	H9	sing	1.08Å	1.08Å
C11	H10	sing	1.08Å	1.08Å
C14	H11	sing	1.08Å	1.08Å
N16	H12	sing	0.97Å	1.00Å
C18	H13	sing	1.09Å	1.10Å
C18	H14	sing	1.09Å	1.10Å
C23	H15	sing	1.08Å	1.08Å
C31	H16	sing	1.08Å	1.08Å
C34	H17	sing	1.08Å	1.08Å
C35	H18	sing	1.08Å	1.08Å
O40	H19	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O39	C38	O40	122.6°	120.0°
O39	C38	C27	120.3°	120.0°
O40	C38	C27	117.2°	120.0°
C38	O40	H19	109.5°	117.0°
C38	C27	C26	127.5°	126.3°
C38	C27	N28	124.4°	126.4°
C26	C27	N28	108.1°	107.4°
C27	C26	C25	104.1°	105.5°
C27	C26	H6	128.0°	127.3°
C27	N28	N29	110.0°	110.4°
C26	C25	C22	123.9°	126.6°
C26	C25	N29	107.3°	106.8°
C25	C26	H6	127.9°	127.3°
O04	C02	O01	123.0°	120.0°
O04	C02	C03	116.4°	120.0°
O01	C02	C03	120.6°	120.0°
C02	O01	H7	109.5°	114.0°
C02	C03	O08	121.5°	126.0°
C02	C03	C05	127.9°	126.0°
N28	N29	C25	110.5°	109.9°
N28	N29	C30	122.6°	125.0°
C24	C23	C22	119.6°	119.9°
C23	C24	C19	119.1°	120.1°
C23	C24	H5	120.5°	119.9°
C24	C23	H15	120.2°	120.1°
C23	C22	C25	119.2°	120.2°
C23	C22	C21	121.0°	119.7°
C22	C23	H15	120.2°	120.1°
C22	C25	N29	128.8°	126.6°
C25	C22	C21	119.7°	120.1°
C25	N29	C30	126.8°	125.0°
C24	C19	C18	121.2°	119.8°
C24	C19	C20	120.8°	120.3°
C19	C24	H5	120.5°	119.9°
C22	C21	C20	119.3°	119.9°
C22	C21	H4	120.3°	120.1°
N29	C30	C31	118.5°	120.0°
N29	C30	C35	120.5°	120.1°
O08	C03	C05	110.5°	108.1°
C03	O08	C07	110.1°	109.4°
C03	C05	C06	104.6°	106.8°
C03	C05	H8	127.7°	126.6°
O08	C07	C09	120.8°	125.7°
O08	C07	C06	110.5°	108.7°
C11	C10	C09	118.9°	120.0°
C10	C11	C12	118.8°	120.0°
C11	C10	H1	120.6°	120.0°
C10	C11	H10	120.6°	120.0°
C10	C09	C07	118.5°	120.0°
C10	C09	C14	121.9°	120.0°
C09	C10	H1	120.5°	120.0°
C11	C12	C15	119.1°	120.0°
C11	C12	C13	122.0°	120.0°
C12	C11	H10	120.6°	120.0°
C18	C19	C20	118.0°	119.9°
C19	C18	N16	115.5°	109.5°
C19	C18	H13	108.0°	109.5°
C19	C18	H14	107.9°	109.4°
C19	C20	C21	120.1°	120.1°
C19	C20	H3	119.9°	119.9°
C05	C06	C07	104.2°	107.1°
C06	C05	H8	127.7°	126.6°
C05	C06	H9	127.9°	126.5°
C09	C07	C06	128.7°	125.6°
C07	C09	C14	119.6°	120.1°
C07	C06	H9	127.9°	126.5°
C21	C20	H3	120.0°	120.0°
C20	C21	H4	120.4°	120.0°
C31	C30	C35	121.0°	119.9°
C30	C31	C32	119.3°	119.9°
C30	C31	H16	120.3°	120.1°
C30	C35	C34	119.4°	120.0°
C30	C35	H18	120.3°	120.0°
C18	N16	C15	112.8°	120.0°
C18	N16	H12	123.6°	120.0°
N16	C18	H13	107.9°	109.5°
N16	C18	H14	108.0°	109.5°
N16	C15	C12	115.1°	120.0°
N16	C15	S17	124.6°	120.0°
C15	N16	H12	123.6°	120.0°
C09	C14	C13	119.1°	120.1°
C09	C14	H11	120.5°	119.9°
C31	C32	CL7	119.0°	120.0°
C31	C32	C33	120.6°	120.0°
C32	C31	H16	120.3°	120.0°
C15	C12	C13	119.0°	120.0°
C12	C15	S17	119.2°	120.0°
C12	C13	C14	119.2°	120.0°
C12	C13	H2	120.4°	120.0°
C35	C34	C33	120.0°	120.0°
C35	C34	H17	120.0°	120.0°
C34	C35	H18	120.3°	120.0°
C14	C13	H2	120.4°	120.0°
C13	C14	H11	120.5°	120.0°
CL7	C32	C33	120.5°	120.0°
C32	C33	C34	119.8°	120.1°
C32	C33	CL6	120.1°	119.9°
C34	C33	CL6	120.1°	119.9°
C33	C34	H17	120.0°	120.0°
H13	C18	H14	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O39	C38	O40	C27	178.9°	180.0°
O39	C38	C27	C26	0.4°	0.0°
O39	C38	C27	N28	179.3°	180.0°
O39	C38	O40	H19	0.0°	0.0°
O40	C38	C27	C26	179.4°	180.0°
O40	C38	C27	N28	0.4°	0.0°
C38	C27	C26	N28	179.8°	180.0°
C38	C27	C26	C25	178.8°	180.0°
C38	C27	N28	N29	179.9°	179.8°
C38	C27	C26	H6	1.2°	0.3°
C27	C38	O40	H19	178.9°	180.0°
C27	C26	C25	H6	180.0°	179.7°
C26	C27	N28	N29	0.1°	0.3°
C27	C26	C25	C22	179.0°	179.7°
C27	C26	C25	N29	1.7°	0.3°
N28	C27	C26	C25	1.0°	0.0°
C27	N28	N29	C25	1.2°	0.4°
C27	N28	N29	C30	179.5°	179.9°
N28	C27	C26	H6	179.0°	179.7°
C26	C25	N29	N28	1.8°	0.4°
C26	C25	C22	C23	33.7°	153.2°
C26	C25	C22	N29	176.7°	180.0°
C26	C25	C22	C21	143.7°	26.8°
C26	C25	N29	C30	180.0°	179.9°
O04	C02	O01	C03	179.6°	180.0°
O04	C02	C03	O08	0.8°	179.9°
O04	C02	C03	C05	178.4°	0.4°
O04	C02	O01	H7	0.0°	0.0°
O01	C02	C03	O08	179.5°	0.1°
O01	C02	C03	C05	1.3°	179.7°
C02	C03	O08	C05	179.3°	179.6°
C02	C03	O08	C07	179.2°	179.9°
C02	C03	C05	C06	180.0°	180.0°
C03	C02	O01	H7	179.6°	180.0°
C02	C03	C05	H8	0.0°	0.2°
N28	N29	C25	C22	178.9°	179.6°
N28	N29	C25	C30	178.2°	179.6°
N28	N29	C30	C31	103.6°	134.2°
N28	N29	C30	C35	75.6°	45.5°
C24	C23	C22	H15	180.0°	179.7°
C24	C23	C22	C25	178.9°	179.7°
C23	C24	C19	H5	180.0°	179.9°
C24	C23	C22	C21	1.5°	0.3°
C23	C24	C19	C18	179.6°	180.0°
C23	C24	C19	C20	0.8°	0.1°
C23	C22	C25	C21	177.4°	180.0°
C23	C22	C25	N29	149.6°	26.8°
C22	C23	C24	C19	1.1°	0.3°
C23	C22	C21	C20	1.6°	0.0°
C23	C22	C21	H4	178.4°	180.0°
C22	C23	C24	H5	178.9°	179.7°
C22	C25	N29	C30	2.8°	0.1°
C25	C22	C21	C20	179.0°	180.0°
C25	C22	C21	H4	1.0°	0.0°
C22	C25	C26	H6	1.0°	0.1°
C25	C22	C23	H15	1.1°	0.1°
N29	C25	C22	C21	33.0°	153.2°
C25	N29	C30	C31	74.5°	45.3°
C25	N29	C30	C35	106.4°	134.9°
N29	C25	C26	H6	178.3°	179.9°
C24	C19	C18	C20	179.6°	179.9°
C24	C19	C20	C21	0.9°	0.2°
C24	C19	C18	N16	41.9°	90.0°
C24	C19	C20	H3	179.1°	179.9°
C24	C19	C18	H13	79.0°	30.1°
C24	C19	C18	H14	162.8°	150.0°
C19	C24	C23	H15	178.9°	180.0°
C22	C21	C20	C19	1.3°	0.3°
C22	C21	C20	H4	180.0°	179.9°
C22	C21	C20	H3	178.7°	180.0°
C21	C22	C23	H15	178.5°	179.9°
N29	C30	C31	C35	179.1°	179.7°
N29	C30	C31	C32	179.5°	180.0°
N29	C30	C35	C34	179.4°	179.7°
N29	C30	C31	H16	0.6°	0.0°
N29	C30	C35	H18	0.6°	0.1°
O08	C03	C05	C06	0.7°	0.3°
C03	O08	C07	C09	179.9°	179.8°
C03	O08	C07	C06	1.6°	0.5°
O08	C03	C05	H8	179.3°	179.8°
C05	C03	O08	C07	1.5°	0.5°
C03	C05	C06	H8	180.0°	179.9°
C03	C05	C06	C07	0.2°	0.0°
C03	C05	C06	H9	179.8°	179.9°
O08	C07	C09	C10	6.6°	0.3°
O08	C07	C06	C05	1.1°	0.3°
O08	C07	C09	C06	178.0°	179.6°
O08	C07	C09	C14	171.6°	179.6°
O08	C07	C06	H9	178.9°	179.7°
C11	C10	C09	H1	180.0°	179.7°
C10	C11	C12	H10	180.0°	179.9°
C11	C10	C09	C07	179.4°	180.0°
C11	C10	C09	C14	1.3°	0.0°
C10	C11	C12	C15	179.6°	180.0°
C10	C11	C12	C13	0.4°	0.1°
C09	C10	C11	C12	0.3°	0.1°
C10	C09	C07	C14	178.2°	180.0°
C10	C09	C07	C06	175.4°	180.0°
C10	C09	C14	C13	1.5°	0.1°
C09	C10	C11	H10	179.7°	180.0°
C10	C09	C14	H11	178.5°	180.0°
C11	C12	C15	N16	44.9°	145.0°
C11	C12	C15	C13	179.2°	179.9°
C11	C12	C15	S17	123.8°	35.0°
C11	C12	C13	C14	0.2°	0.0°
C12	C11	C10	H1	179.7°	179.7°
C11	C12	C13	H2	179.8°	180.0°
C18	C19	C20	C21	179.5°	179.7°
C19	C18	N16	H13	120.9°	120.1°
C19	C18	N16	H14	120.9°	120.0°
C19	C18	N16	C15	100.3°	180.0°
C18	C19	C20	H3	0.5°	0.0°
C18	C19	C24	H5	0.4°	0.1°
C19	C18	N16	H12	79.8°	0.1°
C19	C18	H13	H14	117.3°	119.9°
C19	C20	C21	H3	180.0°	179.7°
C20	C19	C18	N16	137.7°	89.9°
C19	C20	C21	H4	178.7°	179.8°
C20	C19	C24	H5	179.2°	180.0°
C20	C19	C18	H13	101.4°	150.0°
C20	C19	C18	H14	16.8°	30.1°
C05	C06	C07	C09	179.3°	180.0°
C05	C06	C07	H9	180.0°	180.0°
C07	C09	C14	C13	179.6°	180.0°
C07	C09	C10	H1	0.6°	0.3°
C09	C07	C06	H9	0.7°	0.1°
C07	C09	C14	H11	0.4°	0.0°
C06	C07	C09	C14	6.4°	0.0°
C07	C06	C05	H8	179.8°	179.9°
C30	C31	C32	H16	180.0°	180.0°
C31	C30	C35	C34	0.3°	0.5°
C30	C31	C32	CL7	179.6°	180.0°
C30	C31	C32	C33	0.3°	0.0°
C31	C30	C35	H18	179.7°	179.8°
C35	C30	C31	C32	0.3°	0.2°
C30	C35	C34	H18	180.0°	179.7°
C30	C35	C34	C33	0.3°	0.6°
C35	C30	C31	H16	179.7°	179.7°
C30	C35	C34	H17	179.7°	179.7°
C18	N16	C15	H12	180.0°	180.0°
C18	N16	C15	C12	173.6°	180.0°
C18	N16	C15	S17	5.5°	0.0°
N16	C18	H13	H14	117.3°	120.0°
N16	C15	C12	S17	168.8°	180.0°
N16	C15	C12	C13	135.8°	34.9°
C15	N16	C18	H13	138.9°	59.9°
C15	N16	C18	H14	20.6°	60.0°
C09	C14	C13	C12	0.7°	0.1°
C09	C14	C13	H11	180.0°	179.9°
C14	C09	C10	H1	178.8°	179.7°
C09	C14	C13	H2	179.3°	179.9°
C31	C32	CL7	C33	179.3°	180.0°
C31	C32	C33	C34	0.2°	0.0°
C31	C32	C33	CL6	179.9°	180.0°
C15	C12	C13	C14	179.4°	179.9°
C15	C12	C13	H2	0.6°	0.1°
C15	C12	C11	H10	0.4°	0.1°
C12	C15	N16	H12	6.4°	0.0°
C13	C12	C15	S17	55.4°	145.0°
C12	C13	C14	H2	180.0°	180.0°
C13	C12	C11	H10	179.6°	180.0°
C12	C13	C14	H11	179.2°	180.0°
C35	C34	C33	C32	0.3°	0.3°
C35	C34	C33	H17	180.0°	179.7°
C35	C34	C33	CL6	179.9°	179.7°
S17	C15	N16	H12	174.5°	180.0°
CL7	C32	C33	C34	179.5°	180.0°
CL7	C32	C33	CL6	0.8°	0.0°
CL7	C32	C31	H16	0.5°	0.0°
C32	C33	C34	CL6	179.7°	180.0°
C33	C32	C31	H16	179.7°	180.0°
C32	C33	C34	H17	179.7°	179.9°
C33	C34	C35	H18	179.7°	179.8°
CL6	C33	C34	H17	0.0°	0.0°
H1	C10	C11	H10	0.3°	0.3°
H2	C13	C14	H11	0.7°	0.0°
H3	C20	C21	H4	1.3°	0.1°
H5	C24	C23	H15	1.1°	0.1°
H8	C05	C06	H9	0.2°	0.1°
H12	N16	C18	H13	41.1°	120.0°
H12	N16	C18	H14	159.4°	120.0°
H17	C34	C35	H18	0.3°	0.0°

Release date:	2014-11-19
Definition date:	2014-08-20
Last modified:	2014-11-14
Release status:	REL
Processing site:	RCSB
Derived from:	4R4T