4TJ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	N1	sing	1.47Å	1.46Å
O2	C2	doub	1.22Å	1.22Å
C2	N1	sing	1.34Å	1.41Å
C2	N3	sing	1.35Å	1.40Å
N1	C6	sing	1.35Å	1.41Å
O6	C6	doub	1.22Å	1.24Å
C6	C5	sing	1.41Å	1.43Å
C3	N3	sing	1.46Å	1.47Å
N3	C4	sing	1.39Å	1.44Å
C5	C4	doub	1.39Å	1.36Å	Aromatic
C5	N7	sing	1.38Å	1.34Å	Aromatic
C4	N9	sing	1.34Å	1.32Å	Aromatic
N7	C8	sing	1.35Å	1.33Å	Aromatic
N9	C8	doub	1.31Å	1.35Å	Aromatic
C8	C14	sing	1.51Å	1.50Å
C15	C14	sing	1.53Å	1.53Å
C15	C17	sing	1.53Å	1.53Å
C17	C18	sing	1.51Å	1.49Å
O19	C18	doub	1.21Å	1.28Å
C18	N20	sing	1.35Å	1.30Å
N20	C21	sing	1.47Å	1.45Å
C21	C22	sing	1.53Å	1.53Å
C22	O23	sing	1.43Å	1.43Å
O23	C24	sing	1.43Å	1.42Å
C24	C25	sing	1.53Å	1.53Å
C25	O26	sing	1.43Å	1.42Å
O26	C27	sing	1.43Å	1.43Å
C27	C28	sing	1.53Å	1.53Å
C15	H1	sing	1.09Å	1.10Å
C15	H2	sing	1.09Å	1.10Å
C17	H3	sing	1.09Å	1.10Å
C17	H4	sing	1.09Å	1.10Å
C21	H5	sing	1.09Å	1.10Å
C21	H6	sing	1.09Å	1.10Å
C22	H7	sing	1.09Å	1.10Å
C22	H8	sing	1.09Å	1.10Å
C24	H9	sing	1.09Å	1.10Å
C24	H10	sing	1.09Å	1.10Å
C28	H11	sing	1.09Å	1.10Å
C28	H12	sing	1.09Å	1.10Å
C1	H14	sing	1.09Å	1.10Å
C1	H15	sing	1.09Å	1.10Å
C1	H16	sing	1.09Å	1.10Å
N7	H17	sing	0.97Å	1.00Å
C14	H18	sing	1.09Å	1.10Å
C14	H19	sing	1.09Å	1.10Å
N20	H20	sing	0.97Å	1.00Å
C25	H21	sing	1.09Å	1.10Å
C25	H22	sing	1.09Å	1.10Å
C27	H23	sing	1.09Å	1.10Å
C27	H24	sing	1.09Å	1.10Å
C3	H26	sing	1.09Å	1.10Å
C3	H27	sing	1.09Å	1.10Å
C3	H28	sing	1.09Å	1.10Å
C28	N2	sing	1.47Å	64.12Å
N2	C7	sing	1.35Å	0.00Å
C7	O1	doub	1.21Å	0.00Å
C7	C9	sing	1.51Å	0.00Å
C9	C10	sing	1.53Å	0.00Å
C10	C11	sing	1.53Å	0.00Å
C11	C12	sing	1.53Å	0.00Å
C12	C13	sing	1.53Å	0.00Å
C13	N4	sing	1.47Å	0.00Å
N4	C16	sing	1.37Å	0.00Å
N4	C19	sing	1.39Å	0.00Å
C16	C20	sing	1.51Å	0.00Å
C19	C26	doub	1.39Å	0.00Å	Aromatic
C20	C26	sing	1.51Å	0.00Å
C16	C23	doub	1.35Å	0.00Å
C23	C29	sing	1.41Å	0.00Å
C29	C30	doub	1.36Å	0.00Å
C30	C31	sing	1.40Å	0.00Å
C31	C32	doub	1.37Å	0.00Å
C20	C33	sing	1.53Å	0.00Å
C20	C34	sing	1.53Å	0.00Å
C32	C35	sing	1.40Å	0.00Å
C35	N5	doub	1.31Å	0.00Å
C35	C37	sing	1.52Å	0.00Å
N5	C38	sing	1.36Å	0.00Å
C37	C39	sing	1.51Å	0.00Å
C37	C40	sing	1.53Å	0.00Å
C37	C41	sing	1.53Å	0.00Å
C39	C38	sing	1.40Å	0.00Å	Aromatic
N2	H13	sing	0.97Å	0.00Å
C9	H25	sing	1.09Å	0.00Å
C9	H29	sing	1.09Å	0.00Å
C10	H30	sing	1.09Å	0.00Å
C10	H31	sing	1.09Å	0.00Å
C11	H32	sing	1.09Å	0.00Å
C11	H33	sing	1.09Å	0.00Å
C12	H34	sing	1.09Å	0.00Å
C12	H35	sing	1.09Å	0.00Å
C13	H36	sing	1.09Å	0.00Å
C13	H37	sing	1.09Å	0.00Å
C23	H42	sing	1.08Å	0.00Å
C29	H43	sing	1.08Å	0.00Å
C30	H44	sing	1.08Å	0.00Å
C31	H45	sing	1.08Å	0.00Å
C32	H46	sing	1.08Å	0.00Å
C33	H47	sing	1.09Å	0.00Å
C33	H48	sing	1.09Å	0.00Å
C33	H49	sing	1.09Å	0.00Å
C34	H50	sing	1.09Å	0.00Å
C34	H51	sing	1.09Å	0.00Å
C34	H52	sing	1.09Å	0.00Å
C40	H57	sing	1.09Å	0.00Å
C40	H58	sing	1.09Å	0.00Å
C40	H59	sing	1.09Å	0.00Å
C41	H60	sing	1.09Å	0.00Å
C41	H61	sing	1.09Å	0.00Å
C41	H62	sing	1.09Å	0.00Å
N5	C36	sing	1.47Å	0.00Å
C36	C42	sing	1.53Å	0.00Å
C38	C43	doub	1.40Å	0.00Å	Aromatic
C43	C47	sing	1.38Å	0.00Å	Aromatic
C39	C45	doub	1.37Å	0.00Å	Aromatic
C45	C46	sing	1.39Å	0.00Å	Aromatic
C46	C47	doub	1.38Å	0.00Å	Aromatic
C46	S1	sing	1.76Å	0.00Å
S1	O3	doub	1.45Å	0.00Å
S1	O9	sing	1.45Å	0.00Å
S1	O4	doub	1.45Å	0.00Å
C19	C44	sing	1.39Å	0.00Å	Aromatic
C26	C48	sing	1.38Å	0.00Å	Aromatic
C44	C52	doub	1.38Å	0.00Å	Aromatic
C48	C51	doub	1.38Å	0.00Å	Aromatic
C51	C52	sing	1.38Å	0.00Å	Aromatic
C52	S2	sing	1.76Å	0.00Å
S2	O8	sing	1.52Å	0.00Å
S2	O7	doub	1.42Å	0.00Å
S2	O5	doub	1.42Å	0.00Å
C36	H38	sing	1.09Å	0.00Å
C36	H39	sing	1.09Å	0.00Å
C42	H40	sing	1.09Å	0.00Å
C42	H41	sing	1.09Å	0.00Å
C42	H53	sing	1.09Å	0.00Å
C43	H54	sing	1.08Å	0.00Å
C45	H55	sing	1.08Å	0.00Å
C47	H56	sing	1.08Å	0.00Å
C44	H66	sing	1.08Å	0.00Å
C48	H67	sing	1.08Å	0.00Å
C51	H68	sing	1.08Å	0.00Å
O8	H69	sing	0.97Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	N1	C2	118.6°	119.5°
C1	N1	C6	118.4°	119.5°
N1	C1	H14	109.5°	109.5°
N1	C1	H15	109.4°	109.5°
N1	C1	H16	109.5°	109.5°
O2	C2	N1	120.1°	119.2°
O2	C2	N3	121.3°	119.2°
N1	C2	N3	118.6°	121.6°
C2	N1	C6	123.0°	121.0°
C2	N3	C3	118.2°	119.9°
C2	N3	C4	119.7°	120.1°
N1	C6	O6	116.6°	120.4°
N1	C6	C5	115.9°	119.2°
O6	C6	C5	127.5°	120.4°
C6	C5	C4	123.2°	119.2°
C6	C5	N7	128.8°	134.5°
C3	N3	C4	122.1°	120.0°
N3	C3	H26	109.5°	109.5°
N3	C3	H27	109.4°	109.5°
N3	C3	H28	109.5°	109.5°
N3	C4	C5	119.5°	118.9°
N3	C4	N9	128.6°	133.9°
C4	C5	N7	107.9°	106.3°
C5	C4	N9	111.8°	107.3°
C5	N7	C8	103.5°	107.0°
C5	N7	H17	128.2°	126.6°
C4	N9	C8	101.4°	109.8°
N7	C8	N9	115.3°	109.7°
N7	C8	C14	119.3°	125.2°
C8	N7	H17	128.2°	126.5°
N9	C8	C14	125.4°	125.2°
C8	C14	C15	115.6°	109.5°
C8	C14	H18	107.9°	109.5°
C8	C14	H19	107.9°	109.5°
C14	C15	C17	108.5°	109.5°
C14	C15	H1	109.7°	109.5°
C14	C15	H2	109.7°	109.5°
C15	C14	H18	107.9°	109.5°
C15	C14	H19	107.9°	109.4°
C15	C17	C18	107.9°	109.5°
C17	C15	H1	109.7°	109.5°
C17	C15	H2	109.7°	109.5°
C15	C17	H3	109.8°	109.5°
C15	C17	H4	109.9°	109.4°
C17	C18	O19	116.2°	119.9°
C17	C18	N20	120.2°	120.0°
C18	C17	H3	109.9°	109.5°
C18	C17	H4	109.9°	109.5°
O19	C18	N20	123.6°	120.0°
C18	N20	C21	116.5°	120.0°
C18	N20	H20	121.7°	120.0°
N20	C21	C22	112.2°	109.4°
N20	C21	H5	108.8°	109.4°
N20	C21	H6	108.8°	109.5°
C21	N20	H20	121.8°	120.0°
C21	C22	O23	112.1°	109.5°
C22	C21	H5	108.8°	109.5°
C22	C21	H6	108.8°	109.5°
C21	C22	H7	108.8°	109.4°
C21	C22	H8	108.8°	109.5°
C22	O23	C24	109.7°	114.0°
O23	C22	H7	108.8°	109.5°
O23	C22	H8	108.8°	109.5°
O23	C24	C25	111.0°	109.5°
O23	C24	H9	109.1°	109.5°
O23	C24	H10	109.1°	109.5°
C24	C25	O26	109.5°	109.5°
C25	C24	H9	109.1°	109.4°
C25	C24	H10	109.1°	109.5°
C24	C25	H21	109.4°	109.5°
C24	C25	H22	109.5°	109.4°
C25	O26	C27	110.9°	114.0°
O26	C25	H21	109.5°	109.5°
O26	C25	H22	109.5°	109.5°
O26	C27	C28	111.4°	109.5°
O26	C27	H23	109.0°	109.5°
O26	C27	H24	109.0°	109.5°
C27	C28	H11	113.4°	109.5°
C27	C28	H12	113.4°	109.5°
C28	C27	H23	109.0°	109.4°
C28	C27	H24	109.0°	109.5°
C27	C28	N2	93.0°	109.5°
H1	C15	H2	109.5°	109.4°
H3	C17	H4	109.5°	109.4°
H5	C21	H6	109.5°	109.5°
H7	C22	H8	109.5°	109.4°
H9	C24	H10	109.5°	109.5°
H11	C28	H12	109.5°	109.5°
H11	C28	N2	113.4°	109.5°
H12	C28	N2	113.4°	109.4°
H14	C1	H15	109.5°	109.5°
H14	C1	H16	109.4°	109.4°
H15	C1	H16	109.5°	109.5°
H18	C14	H19	109.5°	109.5°
H21	C25	H22	109.5°	109.5°
H23	C27	H24	109.5°	109.5°
H26	C3	H27	109.5°	109.5°
H26	C3	H28	109.5°	109.4°
H27	C3	H28	109.5°	109.4°
C28	N2	C7	90.0°	120.0°
C28	N2	H13	90.0°	120.0°
N2	C7	O1	90.0°	120.0°
N2	C7	C9	90.0°	120.0°
C7	N2	H13	90.0°	120.0°
O1	C7	C9	90.0°	120.1°
C7	C9	C10	90.0°	109.4°
C7	C9	H25	90.0°	109.5°
C7	C9	H29	90.0°	109.4°
C9	C10	C11	90.0°	109.4°
C10	C9	H25	90.0°	109.5°
C10	C9	H29	90.0°	109.5°
C9	C10	H30	90.0°	109.5°
C9	C10	H31	90.0°	109.5°
C10	C11	C12	90.0°	109.5°
C11	C10	H30	90.0°	109.4°
C11	C10	H31	90.0°	109.4°
C10	C11	H32	90.0°	109.5°
C10	C11	H33	90.0°	109.5°
C11	C12	C13	90.0°	109.4°
C12	C11	H32	90.0°	109.5°
C12	C11	H33	90.0°	109.4°
C11	C12	H34	90.0°	109.5°
C11	C12	H35	90.0°	109.4°
C12	C13	N4	90.0°	109.5°
C13	C12	H34	90.0°	109.5°
C13	C12	H35	90.0°	109.5°
C12	C13	H36	90.0°	109.5°
C12	C13	H37	90.0°	109.5°
C13	N4	C16	90.0°	124.1°
C13	N4	C19	90.0°	124.1°
N4	C13	H36	90.0°	109.5°
N4	C13	H37	90.0°	109.4°
C16	N4	C19	90.0°	111.8°
N4	C16	C20	90.0°	106.8°
N4	C16	C23	90.0°	126.6°
N4	C19	C26	90.0°	110.5°
N4	C19	C44	90.0°	130.6°
C16	C20	C26	90.0°	104.2°
C20	C16	C23	90.0°	126.6°
C16	C20	C33	90.0°	110.5°
C16	C20	C34	90.0°	110.5°
C19	C26	C20	90.0°	106.7°
C26	C19	C44	90.0°	118.9°
C19	C26	C48	90.0°	120.8°
C26	C20	C33	90.0°	110.6°
C26	C20	C34	90.0°	110.4°
C20	C26	C48	90.0°	132.5°
C16	C23	C29	90.0°	120.0°
C16	C23	H42	90.0°	120.0°
C23	C29	C30	90.0°	120.1°
C29	C23	H42	90.0°	120.0°
C23	C29	H43	90.0°	120.0°
C29	C30	C31	90.0°	120.0°
C30	C29	H43	90.0°	120.0°
C29	C30	H44	90.0°	119.9°
C30	C31	C32	90.0°	120.0°
C31	C30	H44	90.0°	120.0°
C30	C31	H45	90.0°	120.0°
C31	C32	C35	90.0°	120.0°
C32	C31	H45	90.0°	120.0°
C31	C32	H46	90.0°	120.0°
C33	C20	C34	90.0°	110.5°
C20	C33	H47	90.0°	109.5°
C20	C33	H48	90.0°	109.5°
C20	C33	H49	90.0°	109.5°
C20	C34	H50	90.0°	109.5°
C20	C34	H51	90.0°	109.4°
C20	C34	H52	90.0°	109.5°
C32	C35	N5	90.0°	126.3°
C32	C35	C37	90.0°	126.3°
C35	C32	H46	90.0°	120.0°
N5	C35	C37	90.0°	107.4°
C35	N5	C38	90.0°	113.7°
C35	N5	C36	90.0°	123.1°
C35	C37	C39	90.0°	103.2°
C35	C37	C40	90.0°	110.7°
C35	C37	C41	90.0°	110.6°
N5	C38	C39	90.0°	110.3°
C38	N5	C36	90.0°	123.2°
N5	C38	C43	90.0°	131.1°
C39	C37	C40	90.0°	110.7°
C39	C37	C41	90.0°	110.7°
C37	C39	C38	90.0°	105.4°
C37	C39	C45	90.0°	133.6°
C40	C37	C41	90.0°	110.7°
C37	C40	H57	90.0°	109.5°
C37	C40	H58	90.0°	109.5°
C37	C40	H59	90.0°	109.5°
C37	C41	H60	90.0°	109.5°
C37	C41	H61	90.0°	109.4°
C37	C41	H62	90.0°	109.5°
C39	C38	C43	90.0°	118.6°
C38	C39	C45	90.0°	120.9°
H25	C9	H29	90.0°	109.5°
H30	C10	H31	90.0°	109.5°
H32	C11	H33	90.0°	109.5°
H34	C12	H35	90.0°	109.5°
H36	C13	H37	90.0°	109.5°
H47	C33	H48	90.0°	109.5°
H47	C33	H49	90.0°	109.4°
H48	C33	H49	90.0°	109.5°
H50	C34	H51	90.0°	109.4°
H50	C34	H52	90.0°	109.5°
H51	C34	H52	90.0°	109.5°
H57	C40	H58	90.0°	109.5°
H57	C40	H59	90.0°	109.5°
H58	C40	H59	90.0°	109.5°
H60	C41	H61	90.0°	109.5°
H60	C41	H62	90.0°	109.5°
H61	C41	H62	90.0°	109.5°
N5	C36	C42	90.0°	109.4°
N5	C36	H38	90.0°	109.4°
N5	C36	H39	90.0°	109.5°
C42	C36	H38	90.0°	109.5°
C42	C36	H39	90.0°	109.5°
C36	C42	H40	90.0°	109.5°
C36	C42	H41	90.0°	109.4°
C36	C42	H53	90.0°	109.4°
C38	C43	C47	90.0°	120.0°
C38	C43	H54	90.0°	120.0°
C43	C47	C46	90.0°	120.5°
C47	C43	H54	90.0°	120.0°
C43	C47	H56	90.0°	119.7°
C39	C45	C46	90.0°	119.9°
C39	C45	H55	90.0°	120.0°
C45	C46	C47	90.0°	120.0°
C45	C46	S1	90.0°	120.0°
C46	C45	H55	90.0°	120.1°
C47	C46	S1	90.0°	120.0°
C46	C47	H56	90.0°	119.7°
C46	S1	O3	90.0°	106.8°
C46	S1	O9	90.0°	106.8°
C46	S1	O4	90.0°	106.8°
O3	S1	O9	90.0°	112.0°
O3	S1	O4	90.0°	112.1°
O9	S1	O4	90.0°	112.0°
C19	C44	C52	90.0°	120.1°
C19	C44	H66	90.0°	119.9°
C26	C48	C51	90.0°	119.9°
C26	C48	H67	90.0°	120.1°
C44	C52	C51	90.0°	120.3°
C44	C52	S2	90.0°	119.8°
C52	C44	H66	90.0°	119.9°
C48	C51	C52	90.0°	119.9°
C51	C48	H67	90.0°	120.0°
C48	C51	H68	90.0°	120.1°
C51	C52	S2	90.0°	119.8°
C52	C51	H68	90.0°	120.1°
C52	S2	O8	90.0°	107.2°
C52	S2	O7	90.0°	106.4°
C52	S2	O5	90.0°	106.4°
O8	S2	O7	90.0°	106.4°
O8	S2	O5	90.0°	106.4°
S2	O8	H69	90.0°	114.0°
O7	S2	O5	90.0°	123.2°
H38	C36	H39	90.0°	109.5°
H40	C42	H41	90.0°	109.5°
H40	C42	H53	90.0°	109.5°
H41	C42	H53	90.0°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	N1	C2	O2	0.2°	0.3°
C1	N1	C2	C6	179.7°	179.7°
C1	N1	C2	N3	179.9°	179.7°
C1	N1	C6	O6	0.7°	0.0°
C1	N1	C6	C5	179.7°	180.0°
N1	C1	H14	H15	120.0°	120.1°
N1	C1	H14	H16	120.0°	120.0°
N1	C1	H15	H16	120.0°	120.0°
O2	C2	N1	N3	179.8°	180.0°
O2	C2	N1	C6	179.5°	180.0°
O2	C2	N3	C3	0.2°	0.2°
O2	C2	N3	C4	179.9°	180.0°
C2	N1	C6	O6	179.6°	179.7°
C2	N1	C6	C5	0.7°	0.3°
N1	C2	N3	C3	180.0°	179.8°
N1	C2	N3	C4	0.2°	0.0°
C2	N1	C1	H14	180.0°	89.8°
C2	N1	C1	H15	60.0°	30.3°
C2	N1	C1	H16	60.0°	150.3°
N3	C2	N1	C6	0.3°	0.0°
C2	N3	C3	C4	179.8°	179.8°
C2	N3	C4	C5	0.1°	0.2°
C2	N3	C4	N9	179.6°	179.8°
C2	N3	C3	H26	180.0°	90.3°
C2	N3	C3	H27	60.0°	29.8°
C2	N3	C3	H28	60.0°	149.7°
N1	C6	O6	C5	178.8°	180.0°
N1	C6	C5	C4	0.7°	0.5°
N1	C6	C5	N7	180.0°	179.8°
C6	N1	C1	H14	0.3°	89.9°
C6	N1	C1	H15	119.7°	150.0°
C6	N1	C1	H16	120.3°	30.0°
O6	C6	C5	C4	179.5°	179.5°
O6	C6	C5	N7	1.2°	0.2°
C6	C5	C4	N3	0.3°	0.4°
C6	C5	C4	N7	179.4°	179.5°
C6	C5	C4	N9	179.2°	179.5°
C6	C5	N7	C8	179.4°	179.4°
C6	C5	N7	H17	0.6°	0.6°
C3	N3	C4	C5	180.0°	180.0°
C3	N3	C4	N9	0.6°	0.1°
N3	C3	H26	H27	120.0°	120.0°
N3	C3	H26	H28	120.0°	120.0°
N3	C3	H27	H28	120.0°	120.0°
N3	C4	C5	N9	179.5°	180.0°
N3	C4	C5	N7	179.7°	180.0°
N3	C4	N9	C8	179.8°	179.9°
C4	N3	C3	H26	0.2°	89.9°
C4	N3	C3	H27	119.8°	150.0°
C4	N3	C3	H28	120.2°	30.1°
C4	C5	N7	C8	0.1°	0.0°
C5	C4	N9	C8	0.3°	0.0°
C4	C5	N7	H17	179.9°	180.0°
N7	C5	C4	N9	0.2°	0.0°
C5	N7	C8	H17	180.0°	179.9°
C5	N7	C8	N9	0.3°	0.0°
C5	N7	C8	C14	179.7°	180.0°
C4	N9	C8	N7	0.4°	0.0°
C4	N9	C8	C14	179.8°	180.0°
N7	C8	N9	C14	179.4°	180.0°
N7	C8	C14	C15	149.9°	125.0°
N7	C8	C14	H18	89.3°	115.0°
N7	C8	C14	H19	29.0°	5.1°
N9	C8	C14	C15	30.8°	55.0°
N9	C8	N7	H17	179.7°	180.0°
N9	C8	C14	H18	90.1°	65.0°
N9	C8	C14	H19	151.7°	174.9°
C8	C14	C15	H18	120.9°	120.0°
C8	C14	C15	H19	120.9°	120.0°
C8	C14	C15	C17	151.9°	180.0°
C8	C14	C15	H1	88.2°	60.0°
C8	C14	C15	H2	32.0°	60.0°
C14	C8	N7	H17	0.3°	0.1°
C8	C14	H18	H19	117.2°	120.0°
C14	C15	C17	H1	119.9°	120.0°
C14	C15	C17	H2	119.9°	120.1°
C14	C15	C17	C18	109.0°	180.0°
C14	C15	H1	H2	120.4°	120.0°
C14	C15	C17	H3	10.7°	59.9°
C14	C15	C17	H4	131.2°	60.0°
C15	C14	H18	H19	117.2°	120.0°
C15	C17	C18	H3	119.7°	120.0°
C15	C17	C18	H4	119.7°	120.0°
C15	C17	C18	O19	70.5°	0.0°
C15	C17	C18	N20	108.8°	180.0°
C17	C15	H1	H2	120.4°	120.0°
C15	C17	H3	H4	120.7°	119.9°
C17	C15	C14	H18	31.0°	60.0°
C17	C15	C14	H19	87.2°	60.0°
C17	C18	O19	N20	179.2°	180.0°
C17	C18	N20	C21	179.6°	180.0°
C18	C17	C15	H1	131.1°	59.9°
C18	C17	C15	H2	10.8°	60.0°
C18	C17	H3	H4	120.7°	120.0°
C17	C18	N20	H20	0.4°	0.1°
O19	C18	N20	C21	0.4°	0.0°
O19	C18	C17	H3	169.7°	120.0°
O19	C18	C17	H4	49.2°	120.0°
O19	C18	N20	H20	179.6°	180.0°
C18	N20	C21	H20	180.0°	180.0°
C18	N20	C21	C22	129.0°	180.0°
N20	C18	C17	H3	11.0°	60.0°
N20	C18	C17	H4	131.5°	60.0°
C18	N20	C21	H5	8.6°	60.0°
C18	N20	C21	H6	110.6°	60.0°
N20	C21	C22	H5	120.4°	120.0°
N20	C21	C22	H6	120.4°	119.9°
N20	C21	C22	O23	107.9°	65.0°
N20	C21	H5	H6	118.7°	120.0°
N20	C21	C22	H7	12.5°	175.0°
N20	C21	C22	H8	131.7°	55.1°
C21	C22	O23	H7	120.4°	120.0°
C21	C22	O23	H8	120.4°	120.1°
C21	C22	O23	C24	127.3°	180.0°
C22	C21	H5	H6	118.8°	120.1°
C21	C22	H7	H8	118.8°	120.0°
C22	C21	N20	H20	50.9°	0.1°
C22	O23	C24	C25	172.0°	180.0°
O23	C22	C21	H5	131.7°	175.0°
O23	C22	C21	H6	12.5°	54.9°
O23	C22	H7	H8	118.8°	120.0°
C22	O23	C24	H9	51.7°	60.0°
C22	O23	C24	H10	67.8°	60.0°
O23	C24	C25	H9	120.2°	120.0°
O23	C24	C25	H10	120.2°	120.0°
O23	C24	C25	O26	171.3°	65.0°
C24	O23	C22	H7	6.9°	60.0°
C24	O23	C22	H8	112.3°	60.0°
O23	C24	H9	H10	119.3°	120.0°
O23	C24	C25	H21	68.7°	175.0°
O23	C24	C25	H22	51.3°	55.0°
C24	C25	O26	H21	120.0°	120.0°
C24	C25	O26	H22	120.0°	120.0°
C24	C25	O26	C27	172.7°	180.0°
C25	C24	H9	H10	119.3°	120.0°
C24	C25	H21	H22	120.0°	120.0°
C25	O26	C27	C28	101.0°	180.0°
O26	C25	C24	H9	51.1°	55.0°
O26	C25	C24	H10	68.4°	175.0°
O26	C25	H21	H22	120.0°	120.0°
C25	O26	C27	H23	19.3°	60.0°
C25	O26	C27	H24	138.7°	60.0°
O26	C27	C28	H23	120.3°	120.0°
O26	C27	C28	H24	120.3°	120.0°
O26	C27	C28	H11	109.6°	175.0°
O26	C27	C28	H12	16.1°	55.0°
C27	O26	C25	H21	67.3°	60.0°
C27	O26	C25	H22	52.7°	60.0°
O26	C27	H23	H24	119.1°	120.0°
O26	C27	C28	N2	133.2°	65.0°
C27	C28	H11	H12	127.7°	120.0°
C27	C28	H11	N2	104.5°	120.0°
C27	C28	H12	N2	104.5°	120.0°
C28	C27	H23	H24	119.1°	120.0°
C27	C28	N2	C7	90.0°	179.9°
C27	C28	N2	H13	90.0°	0.0°
H1	C15	C17	H3	109.1°	60.1°
H1	C15	C17	H4	11.4°	180.0°
H1	C15	C14	H18	150.9°	60.0°
H1	C15	C14	H19	32.6°	180.0°
H2	C15	C17	H3	130.6°	180.0°
H2	C15	C17	H4	108.9°	60.1°
H2	C15	C14	H18	88.8°	180.0°
H2	C15	C14	H19	152.9°	60.0°
H5	C21	C22	H7	107.9°	55.0°
H5	C21	C22	H8	11.3°	64.9°
H5	C21	N20	H20	171.4°	120.0°
H6	C21	C22	H7	132.9°	65.1°
H6	C21	C22	H8	107.9°	175.0°
H6	C21	N20	H20	69.5°	120.0°
H9	C24	C25	H21	171.1°	65.0°
H9	C24	C25	H22	68.9°	175.0°
H10	C24	C25	H21	51.6°	55.0°
H10	C24	C25	H22	171.5°	65.0°
H11	C28	H12	N2	127.8°	120.0°
H11	C28	C27	H23	130.1°	55.0°
H11	C28	C27	H24	10.7°	65.0°
H11	C28	N2	C7	90.0°	60.1°
H11	C28	N2	H13	90.0°	120.0°
H12	C28	C27	H23	104.2°	65.1°
H12	C28	C27	H24	136.4°	175.0°
H12	C28	N2	C7	90.0°	60.0°
H12	C28	N2	H13	90.0°	120.0°
H14	C1	H15	H16	120.0°	119.9°
H23	C27	C28	N2	12.9°	175.0°
H24	C27	C28	N2	106.5°	55.0°
H26	C3	H27	H28	120.0°	120.0°
C28	N2	C7	H13	90.0°	179.9°
C28	N2	C7	O1	90.0°	0.1°
C28	N2	C7	C9	90.0°	180.0°
N2	C7	O1	C9	90.0°	180.0°
N2	C7	C9	C10	90.0°	180.0°
N2	C7	C9	H25	90.0°	60.0°
N2	C7	C9	H29	90.0°	60.0°
O1	C7	C9	C10	90.0°	0.0°
O1	C7	N2	H13	90.0°	180.0°
O1	C7	C9	H25	90.0°	120.0°
O1	C7	C9	H29	90.0°	120.0°
C7	C9	C10	H25	90.0°	120.0°
C7	C9	C10	H29	90.0°	119.9°
C7	C9	C10	C11	90.0°	180.0°
C9	C7	N2	H13	90.0°	0.0°
C7	C9	H25	H29	90.0°	120.0°
C7	C9	C10	H30	90.0°	60.0°
C7	C9	C10	H31	90.0°	60.0°
C9	C10	C11	H30	90.0°	120.0°
C9	C10	C11	H31	90.0°	120.0°
C9	C10	C11	C12	90.0°	180.0°
C10	C9	H25	H29	90.0°	120.0°
C9	C10	H30	H31	90.0°	120.1°
C9	C10	C11	H32	90.0°	60.0°
C9	C10	C11	H33	90.0°	60.1°
C10	C11	C12	H32	90.0°	120.0°
C10	C11	C12	H33	90.0°	120.0°
C10	C11	C12	C13	90.0°	180.0°
C11	C10	C9	H25	90.0°	60.0°
C11	C10	C9	H29	90.0°	60.1°
C11	C10	H30	H31	90.0°	120.0°
C10	C11	H32	H33	90.0°	120.0°
C10	C11	C12	H34	90.0°	60.0°
C10	C11	C12	H35	90.0°	60.0°
C11	C12	C13	H34	90.0°	120.0°
C11	C12	C13	H35	90.0°	119.9°
C11	C12	C13	N4	90.0°	180.0°
C12	C11	C10	H30	90.0°	60.0°
C12	C11	C10	H31	90.0°	60.0°
C12	C11	H32	H33	90.0°	120.0°
C11	C12	H34	H35	90.0°	120.0°
C11	C12	C13	H36	90.0°	60.0°
C11	C12	C13	H37	90.0°	60.1°
C12	C13	N4	H36	90.0°	120.0°
C12	C13	N4	H37	90.0°	120.0°
C12	C13	N4	C16	90.0°	90.0°
C12	C13	N4	C19	90.0°	90.2°
C13	C12	C11	H32	90.0°	60.0°
C13	C12	C11	H33	90.0°	60.1°
C13	C12	H34	H35	90.0°	120.0°
C12	C13	H36	H37	90.0°	120.1°
C13	N4	C16	C19	90.0°	179.8°
C13	N4	C16	C20	90.0°	180.0°
C13	N4	C19	C26	90.0°	180.0°
C13	N4	C16	C23	90.0°	0.1°
N4	C13	C12	H34	90.0°	60.0°
N4	C13	C12	H35	90.0°	60.1°
N4	C13	H36	H37	90.0°	119.9°
C13	N4	C19	C44	90.0°	0.0°
N4	C16	C20	C23	90.0°	179.9°
C16	N4	C19	C26	90.0°	0.2°
N4	C16	C20	C26	90.0°	0.2°
N4	C16	C23	C29	90.0°	180.0°
N4	C16	C20	C33	90.0°	118.7°
N4	C16	C20	C34	90.0°	118.7°
C16	N4	C13	H36	90.0°	30.0°
C16	N4	C13	H37	90.0°	150.0°
N4	C16	C23	H42	90.0°	0.1°
C16	N4	C19	C44	90.0°	179.7°
C19	N4	C16	C20	90.0°	0.2°
N4	C19	C26	C44	90.0°	180.0°
N4	C19	C26	C20	90.0°	0.1°
C19	N4	C16	C23	90.0°	179.8°
C19	N4	C13	H36	90.0°	149.7°
C19	N4	C13	H37	90.0°	29.7°
N4	C19	C26	C48	90.0°	180.0°
N4	C19	C44	C52	90.0°	179.9°
N4	C19	C44	H66	90.0°	0.0°
C16	C20	C26	C19	90.0°	0.0°
C16	C20	C26	C33	90.0°	118.8°
C16	C20	C26	C34	90.0°	118.6°
C20	C16	C23	C29	90.0°	0.1°
C16	C20	C33	C34	90.0°	122.6°
C20	C16	C23	H42	90.0°	180.0°
C16	C20	C33	H47	90.0°	59.9°
C16	C20	C33	H48	90.0°	180.0°
C16	C20	C33	H49	90.0°	60.0°
C16	C20	C34	H50	90.0°	60.0°
C16	C20	C34	H51	90.0°	180.0°
C16	C20	C34	H52	90.0°	60.0°
C16	C20	C26	C48	90.0°	179.8°
C19	C26	C20	C48	90.0°	179.9°
C19	C26	C20	C33	90.0°	118.8°
C19	C26	C20	C34	90.0°	118.6°
C26	C19	C44	C52	90.0°	0.0°
C19	C26	C48	C51	90.0°	0.0°
C26	C19	C44	H66	90.0°	180.0°
C19	C26	C48	H67	90.0°	180.0°
C26	C20	C16	C23	90.0°	179.9°
C26	C20	C33	C34	90.0°	122.5°
C26	C20	C33	H47	90.0°	174.8°
C26	C20	C33	H48	90.0°	65.1°
C26	C20	C33	H49	90.0°	54.9°
C26	C20	C34	H50	90.0°	54.6°
C26	C20	C34	H51	90.0°	65.3°
C26	C20	C34	H52	90.0°	174.7°
C20	C26	C19	C44	90.0°	179.9°
C20	C26	C48	C51	90.0°	179.8°
C20	C26	C48	H67	90.0°	0.1°
C16	C23	C29	H42	90.0°	179.9°
C16	C23	C29	C30	90.0°	180.0°
C23	C16	C20	C33	90.0°	61.2°
C23	C16	C20	C34	90.0°	61.4°
C16	C23	C29	H43	90.0°	0.0°
C23	C29	C30	H43	90.0°	180.0°
C23	C29	C30	C31	90.0°	180.0°
C23	C29	C30	H44	90.0°	0.0°
C29	C30	C31	H44	90.0°	180.0°
C29	C30	C31	C32	90.0°	180.0°
C30	C29	C23	H42	90.0°	0.0°
C29	C30	C31	H45	90.0°	0.0°
C30	C31	C32	H45	90.0°	179.9°
C30	C31	C32	C35	90.0°	174.8°
C31	C30	C29	H43	90.0°	0.0°
C30	C31	C32	H46	90.0°	5.2°
C31	C32	C35	H46	90.0°	180.0°
C31	C32	C35	N5	90.0°	176.9°
C31	C32	C35	C37	90.0°	2.8°
C32	C31	C30	H44	90.0°	0.1°
C20	C33	H47	H48	90.0°	120.1°
C20	C33	H47	H49	90.0°	120.0°
C20	C33	H48	H49	90.0°	120.0°
C33	C20	C34	H50	90.0°	177.3°
C33	C20	C34	H51	90.0°	57.4°
C33	C20	C34	H52	90.0°	62.6°
C33	C20	C26	C48	90.0°	61.4°
C34	C20	C33	H47	90.0°	62.6°
C34	C20	C33	H48	90.0°	57.4°
C34	C20	C33	H49	90.0°	177.4°
C20	C34	H50	H51	90.0°	119.9°
C20	C34	H50	H52	90.0°	120.0°
C20	C34	H51	H52	90.0°	120.0°
C34	C20	C26	C48	90.0°	61.2°
C32	C35	N5	C37	90.0°	179.7°
C32	C35	N5	C38	90.0°	180.0°
C32	C35	C37	C39	90.0°	180.0°
C32	C35	C37	C40	90.0°	61.5°
C32	C35	C37	C41	90.0°	61.6°
C35	C32	C31	H45	90.0°	5.2°
C32	C35	N5	C36	90.0°	0.1°
C35	N5	C38	C36	90.0°	179.9°
N5	C35	C37	C39	90.0°	0.3°
N5	C35	C37	C40	90.0°	118.2°
N5	C35	C37	C41	90.0°	118.7°
C35	N5	C38	C39	90.0°	0.2°
N5	C35	C32	H46	90.0°	3.1°
C35	N5	C36	C42	90.0°	114.4°
C35	N5	C38	C43	90.0°	180.0°
C35	N5	C36	H38	90.0°	125.7°
C35	N5	C36	H39	90.0°	5.7°
C37	C35	N5	C38	90.0°	0.3°
C35	C37	C39	C40	90.0°	118.5°
C35	C37	C39	C41	90.0°	118.4°
C35	C37	C40	C41	90.0°	123.0°
C35	C37	C39	C38	90.0°	0.2°
C37	C35	C32	H46	90.0°	177.2°
C35	C37	C40	H57	90.0°	61.4°
C35	C37	C40	H58	90.0°	178.6°
C35	C37	C40	H59	90.0°	58.5°
C35	C37	C41	H60	90.0°	58.6°
C35	C37	C41	H61	90.0°	178.6°
C35	C37	C41	H62	90.0°	61.5°
C37	C35	N5	C36	90.0°	179.8°
C35	C37	C39	C45	90.0°	180.0°
N5	C38	C39	C37	90.0°	0.1°
N5	C38	C39	C43	90.0°	179.8°
C38	N5	C36	C42	90.0°	65.7°
N5	C38	C43	C47	90.0°	180.0°
N5	C38	C39	C45	90.0°	179.9°
C38	N5	C36	H38	90.0°	54.2°
C38	N5	C36	H39	90.0°	174.2°
N5	C38	C43	H54	90.0°	0.1°
C39	C37	C40	C41	90.0°	123.1°
C37	C39	C38	C45	90.0°	179.8°
C39	C37	C40	H57	90.0°	175.3°
C39	C37	C40	H58	90.0°	64.8°
C39	C37	C40	H59	90.0°	55.3°
C39	C37	C41	H60	90.0°	55.2°
C39	C37	C41	H61	90.0°	64.8°
C39	C37	C41	H62	90.0°	175.2°
C37	C39	C38	C43	90.0°	179.8°
C37	C39	C45	C46	90.0°	180.0°
C37	C39	C45	H55	90.0°	0.0°
C40	C37	C39	C38	90.0°	118.2°
C37	C40	H57	H58	90.0°	120.0°
C37	C40	H57	H59	90.0°	120.0°
C37	C40	H58	H59	90.0°	120.0°
C40	C37	C41	H60	90.0°	178.4°
C40	C37	C41	H61	90.0°	58.4°
C40	C37	C41	H62	90.0°	61.6°
C40	C37	C39	C45	90.0°	61.6°
C41	C37	C39	C38	90.0°	118.6°
C41	C37	C40	H57	90.0°	61.6°
C41	C37	C40	H58	90.0°	58.4°
C41	C37	C40	H59	90.0°	178.4°
C37	C41	H60	H61	90.0°	120.0°
C37	C41	H60	H62	90.0°	120.0°
C37	C41	H61	H62	90.0°	120.0°
C41	C37	C39	C45	90.0°	61.6°
C39	C38	N5	C36	90.0°	179.9°
C39	C38	C43	C47	90.0°	0.2°
C38	C39	C45	C46	90.0°	0.2°
C39	C38	C43	H54	90.0°	179.9°
C38	C39	C45	H55	90.0°	179.8°
H25	C9	C10	H30	90.0°	179.9°
H25	C9	C10	H31	90.0°	60.0°
H29	C9	C10	H30	90.0°	59.9°
H29	C9	C10	H31	90.0°	180.0°
H30	C10	C11	H32	90.0°	180.0°
H30	C10	C11	H33	90.0°	60.0°
H31	C10	C11	H32	90.0°	60.0°
H31	C10	C11	H33	90.0°	180.0°
H32	C11	C12	H34	90.0°	180.0°
H32	C11	C12	H35	90.0°	60.0°
H33	C11	C12	H34	90.0°	60.0°
H33	C11	C12	H35	90.0°	180.0°
H34	C12	C13	H36	90.0°	180.0°
H34	C12	C13	H37	90.0°	59.9°
H35	C12	C13	H36	90.0°	59.9°
H35	C12	C13	H37	90.0°	180.0°
H42	C23	C29	H43	90.0°	180.0°
H43	C29	C30	H44	90.0°	180.0°
H44	C30	C31	H45	90.0°	180.0°
H45	C31	C32	H46	90.0°	174.8°
H47	C33	H48	H49	90.0°	120.0°
H50	C34	H51	H52	90.0°	120.1°
H57	C40	H58	H59	90.0°	120.0°
H60	C41	H61	H62	90.0°	120.0°
N5	C36	C42	H38	90.0°	119.9°
N5	C36	C42	H39	90.0°	120.0°
C36	N5	C38	C43	90.0°	0.1°
N5	C36	H38	H39	90.0°	120.0°
N5	C36	C42	H40	90.0°	60.0°
N5	C36	C42	H41	90.0°	180.0°
N5	C36	C42	H53	90.0°	60.0°
C42	C36	H38	H39	90.0°	120.1°
C36	C42	H40	H41	90.0°	120.0°
C36	C42	H40	H53	90.0°	120.0°
C36	C42	H41	H53	90.0°	120.0°
C38	C43	C47	H54	90.0°	179.9°
C43	C38	C39	C45	90.0°	0.0°
C38	C43	C47	C46	90.0°	0.0°
C38	C43	C47	H56	90.0°	180.0°
C43	C47	C46	C45	90.0°	0.2°
C43	C47	C46	H56	90.0°	180.0°
C43	C47	C46	S1	90.0°	179.9°
C39	C45	C46	H55	90.0°	180.0°
C39	C45	C46	C47	90.0°	0.4°
C39	C45	C46	S1	90.0°	180.0°
C45	C46	C47	S1	90.0°	179.6°
C45	C46	S1	O3	90.0°	30.0°
C45	C46	S1	O9	90.0°	90.0°
C45	C46	S1	O4	90.0°	150.0°
C45	C46	C47	H56	90.0°	179.7°
C47	C46	S1	O3	90.0°	149.7°
C47	C46	S1	O9	90.0°	90.4°
C47	C46	S1	O4	90.0°	29.6°
C46	C47	C43	H54	90.0°	179.9°
C47	C46	C45	H55	90.0°	179.6°
C46	S1	O3	O9	90.0°	116.5°
C46	S1	O3	O4	90.0°	116.6°
C46	S1	O9	O4	90.0°	116.6°
S1	C46	C45	H55	90.0°	0.0°
S1	C46	C47	H56	90.0°	0.1°
O3	S1	O9	O4	90.0°	126.9°
C44	C19	C26	C48	90.0°	0.0°
C19	C44	C52	H66	90.0°	179.9°
C19	C44	C52	C51	90.0°	0.1°
C19	C44	C52	S2	90.0°	179.9°
C26	C48	C51	H67	90.0°	179.9°
C26	C48	C51	C52	90.0°	0.0°
C26	C48	C51	H68	90.0°	180.0°
C44	C52	C51	C48	90.0°	0.1°
C44	C52	C51	S2	90.0°	180.0°
C44	C52	S2	O8	90.0°	90.0°
C44	C52	S2	O7	90.0°	156.5°
C44	C52	S2	O5	90.0°	23.5°
C44	C52	C51	H68	90.0°	179.9°
C48	C51	C52	H68	90.0°	180.0°
C48	C51	C52	S2	90.0°	180.0°
C51	C52	S2	O8	90.0°	90.0°
C51	C52	S2	O7	90.0°	23.5°
C51	C52	S2	O5	90.0°	156.5°
C51	C52	C44	H66	90.0°	180.0°
C52	C51	C48	H67	90.0°	179.9°
C52	S2	O8	O7	90.0°	113.6°
C52	S2	O8	O5	90.0°	113.5°
C52	S2	O7	O5	90.0°	123.0°
S2	C52	C44	H66	90.0°	0.0°
S2	C52	C51	H68	90.0°	0.0°
C52	S2	O8	H69	90.0°	180.0°
O8	S2	O7	O5	90.0°	122.9°
O7	S2	O8	H69	90.0°	66.4°
O5	S2	O8	H69	90.0°	66.5°
H38	C36	C42	H40	90.0°	59.9°
H38	C36	C42	H41	90.0°	60.0°
H38	C36	C42	H53	90.0°	179.9°
H39	C36	C42	H40	90.0°	180.0°
H39	C36	C42	H41	90.0°	60.0°
H39	C36	C42	H53	90.0°	60.0°
H40	C42	H41	H53	90.0°	120.0°
H54	C43	C47	H56	90.0°	0.1°
H67	C48	C51	H68	90.0°	0.1°

Release date:	2015-07-29
Definition date:	2015-05-22
Last modified:	2015-07-24
Release status:	REL
Processing site:	EBI
Derived from:	5BMF