PRD_000833

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C1	doub	1.32Å	1.37Å
N1	C6	sing	1.34Å	1.38Å
C1	N2	sing	1.37Å	1.50Å
C1	N3	sing	1.36Å	1.36Å
N2	H1	sing	0.97Å	1.00Å
N2	H2	sing	0.97Å	1.00Å
N3	C2	sing	1.35Å	1.36Å
N3	H3	sing	0.97Å	1.00Å
C2	O1	doub	1.22Å	1.24Å
C2	C3	sing	1.40Å	1.37Å
C3	N4	sing	1.41Å	1.42Å
C3	C6	doub	1.39Å	1.39Å
N4	C4	sing	1.47Å	1.51Å
N4	C8	sing	1.47Å	1.47Å
C4	C5	sing	1.54Å	1.53Å
C4	C7	sing	1.53Å	1.56Å
C4	H4	sing	1.09Å	1.10Å
C5	N5	sing	1.47Å	1.46Å
C5	H5	sing	1.09Å	1.10Å
C5	H6	sing	1.09Å	1.10Å
N5	C6	sing	1.39Å	1.35Å
N5	H7	sing	0.97Å	1.00Å
C7	N6	sing	1.46Å	1.51Å
C7	H8	sing	1.09Å	1.10Å
C7	H9	sing	1.09Å	1.10Å
N6	C12	sing	1.39Å	1.43Å
N6	H10	sing	0.97Å	1.00Å
C8	H11	sing	1.09Å	1.10Å
C8	H12	sing	1.09Å	1.10Å
C8	H13	sing	1.09Å	1.10Å
C9	C10	doub	1.40Å	1.38Å	Aromatic
C9	C14	sing	1.40Å	1.38Å	Aromatic
C9	C15	sing	1.48Å	1.51Å
C10	C11	sing	1.38Å	1.40Å	Aromatic
C10	H14	sing	1.08Å	1.08Å
C11	C12	doub	1.39Å	1.40Å	Aromatic
C11	H15	sing	1.08Å	1.08Å
C12	C13	sing	1.39Å	1.38Å	Aromatic
C13	C14	doub	1.38Å	1.38Å	Aromatic
C13	H16	sing	1.08Å	1.08Å
C14	H17	sing	1.08Å	1.08Å
C15	O2	doub	1.22Å	1.24Å
N7	C16	sing	1.47Å	1.45Å
N7	H18	sing	0.97Å	1.00Å
C16	C17	sing	1.51Å	1.52Å
C16	C18	sing	1.53Å	1.54Å
C16	H19	sing	1.09Å	1.10Å
C17	O3	doub	1.21Å	1.25Å
C17	O5	sing	1.34Å	1.27Å
C18	C19	sing	1.53Å	1.54Å
C18	H20	sing	1.09Å	1.10Å
C18	H21	sing	1.09Å	1.10Å
C19	C20	sing	1.51Å	1.53Å
C19	H22	sing	1.09Å	1.10Å
C19	H23	sing	1.09Å	1.10Å
C20	O4	doub	1.21Å	1.23Å
O5	H24	sing	0.97Å	0.95Å
N8	C21	sing	1.47Å	45.22Å
N8	H25	sing	0.97Å	1.00Å
C21	C22	sing	1.51Å	0.00Å
C21	C23	sing	1.53Å	0.00Å
C21	H26	sing	1.09Å	0.00Å
C22	O6	doub	1.21Å	0.00Å
C22	O8	sing	1.34Å	0.00Å
C23	C24	sing	1.53Å	0.00Å
C23	H27	sing	1.09Å	0.00Å
C23	H28	sing	1.09Å	0.00Å
C24	C25	sing	1.51Å	0.00Å
C24	H29	sing	1.09Å	0.00Å
C24	H30	sing	1.09Å	0.00Å
C25	O7	doub	1.21Å	0.00Å
O8	H31	sing	0.97Å	0.00Å
N9	C26	sing	1.46Å	0.00Å
N9	H32	sing	0.97Å	0.00Å
C26	C27	sing	1.51Å	0.00Å
C26	C28	sing	1.53Å	0.00Å
C26	H33	sing	1.09Å	0.00Å
C27	O9	doub	1.21Å	0.00Å
C27	O11	sing	1.34Å	0.00Å
C28	C29	sing	1.53Å	0.00Å
C28	H34	sing	1.09Å	0.00Å
C28	H35	sing	1.09Å	0.00Å
C29	C30	sing	1.51Å	0.00Å
C29	H36	sing	1.09Å	0.00Å
C29	H37	sing	1.09Å	0.00Å
C30	O10	doub	1.21Å	0.00Å
O11	H38	sing	0.97Å	0.00Å
N10	C31	sing	1.46Å	0.00Å
N10	H39	sing	0.97Å	0.00Å
C31	C32	sing	1.51Å	0.00Å
C31	C33	sing	1.53Å	0.00Å
C31	H40	sing	1.09Å	0.00Å
C32	O12	doub	1.21Å	0.00Å
C32	O14	sing	1.34Å	0.00Å
C33	C34	sing	1.53Å	0.00Å
C33	H41	sing	1.09Å	0.00Å
C33	H42	sing	1.09Å	0.00Å
C34	C35	sing	1.51Å	0.00Å
C34	H43	sing	1.09Å	0.00Å
C34	H44	sing	1.09Å	0.00Å
C35	O13	doub	1.21Å	0.00Å
O14	H45	sing	0.97Å	0.00Å
N11	C36	sing	1.47Å	0.00Å
N11	H46	sing	0.97Å	0.00Å
C36	C37	sing	1.51Å	0.00Å
C36	C38	sing	1.53Å	0.00Å
C36	H47	sing	1.09Å	0.00Å
C37	O15	doub	1.21Å	0.00Å
C37	O18	sing	1.34Å	0.00Å
C38	C39	sing	1.53Å	0.00Å
C38	H48	sing	1.09Å	0.00Å
C38	H49	sing	1.09Å	0.00Å
C39	C40	sing	1.51Å	0.00Å
C39	H50	sing	1.09Å	0.00Å
C39	H51	sing	1.09Å	0.00Å
C40	O16	doub	1.21Å	0.00Å
C40	O17	sing	1.34Å	0.00Å
O17	H52	sing	0.97Å	0.00Å
O18	H53	sing	0.97Å	0.00Å
C15	N7	sing	1.35Å	1.33Å
C20	N8	sing	1.35Å	1.34Å
C25	N9	sing	1.35Å	0.00Å
C30	N10	sing	1.35Å	0.00Å
C35	N11	sing	1.35Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	N1	C6	119.4°	120.9°
N1	C1	N2	122.5°	119.1°
N1	C1	N3	119.3°	121.6°
N1	C6	C3	121.5°	119.7°
N1	C6	N5	123.5°	120.4°
N2	C1	N3	118.3°	119.2°
C1	N2	H1	120.0°	120.1°
C1	N2	H2	120.0°	120.0°
C1	N3	C2	121.4°	120.1°
C1	N3	H3	119.3°	119.9°
H1	N2	H2	120.1°	120.0°
C2	N3	H3	119.3°	120.0°
N3	C2	O1	120.9°	120.7°
N3	C2	C3	120.9°	118.5°
O1	C2	C3	118.2°	120.8°
C2	C3	N4	123.0°	120.8°
C2	C3	C6	117.6°	119.1°
N4	C3	C6	119.4°	120.1°
C3	N4	C4	110.1°	118.5°
C3	N4	C8	111.5°	120.8°
C3	C6	N5	115.0°	119.9°
C4	N4	C8	111.0°	120.7°
N4	C4	C5	109.4°	108.0°
N4	C4	C7	117.4°	109.7°
N4	C4	H4	108.7°	109.8°
N4	C8	H11	109.5°	109.5°
N4	C8	H12	109.5°	109.5°
N4	C8	H13	109.5°	109.5°
C5	C4	C7	104.7°	109.7°
C5	C4	H4	108.4°	109.7°
C4	C5	N5	113.4°	108.4°
C4	C5	H5	108.5°	109.6°
C4	C5	H6	108.5°	109.7°
C7	C4	H4	108.0°	109.8°
C4	C7	N6	119.6°	109.5°
C4	C7	H8	106.9°	109.5°
C4	C7	H9	106.9°	109.4°
N5	C5	H5	108.5°	109.7°
N5	C5	H6	108.5°	109.7°
C5	N5	C6	120.3°	119.0°
C5	N5	H7	106.7°	120.5°
H5	C5	H6	109.5°	109.7°
C6	N5	H7	106.7°	120.5°
N6	C7	H8	106.9°	109.5°
N6	C7	H9	106.9°	109.5°
C7	N6	C12	111.1°	120.0°
C7	N6	H10	109.0°	120.0°
H8	C7	H9	109.5°	109.5°
C12	N6	H10	109.1°	120.0°
N6	C12	C11	123.3°	119.9°
N6	C12	C13	119.8°	119.9°
H11	C8	H12	109.4°	109.5°
H11	C8	H13	109.4°	109.5°
H12	C8	H13	109.5°	109.4°
C10	C9	C14	117.7°	119.8°
C10	C9	C15	125.4°	120.1°
C9	C10	C11	119.8°	120.0°
C9	C10	H14	120.1°	120.1°
C14	C9	C15	116.8°	120.1°
C9	C14	C13	122.1°	119.9°
C9	C14	H17	118.9°	120.0°
C9	C15	O2	126.8°	120.0°
C9	C15	N7	108.8°	120.0°
C11	C10	H14	120.1°	120.0°
C10	C11	C12	122.1°	120.0°
C10	C11	H15	118.9°	120.0°
C12	C11	H15	119.0°	120.0°
C11	C12	C13	116.9°	120.2°
C12	C13	C14	121.3°	120.1°
C12	C13	H16	119.4°	120.0°
C14	C13	H16	119.3°	120.0°
C13	C14	H17	119.0°	120.1°
O2	C15	N7	124.4°	120.0°
C16	N7	H18	114.1°	120.0°
N7	C16	C17	103.1°	109.5°
N7	C16	C18	112.4°	109.4°
N7	C16	H19	108.9°	109.5°
C16	N7	C15	131.7°	120.0°
H18	N7	C15	114.2°	120.0°
C17	C16	C18	116.5°	109.5°
C17	C16	H19	107.9°	109.5°
C16	C17	O3	119.4°	120.0°
C16	C17	O5	118.5°	120.0°
C18	C16	H19	107.7°	109.5°
C16	C18	C19	114.6°	109.5°
C16	C18	H20	108.2°	109.5°
C16	C18	H21	108.2°	109.5°
O3	C17	O5	122.0°	119.9°
C17	O5	H24	109.5°	117.0°
C19	C18	H20	108.2°	109.5°
C19	C18	H21	108.2°	109.5°
C18	C19	C20	113.6°	109.5°
C18	C19	H22	108.4°	109.4°
C18	C19	H23	108.4°	109.5°
H20	C18	H21	109.5°	109.4°
C20	C19	H22	108.4°	109.5°
C20	C19	H23	108.4°	109.5°
C19	C20	O4	121.7°	120.0°
C19	C20	N8	117.0°	120.0°
H22	C19	H23	109.4°	109.5°
O4	C20	N8	121.3°	120.0°
C21	N8	H25	158.5°	120.0°
N8	C21	C22	90.0°	109.5°
N8	C21	C23	90.0°	109.4°
N8	C21	H26	90.0°	109.5°
C21	N8	C20	43.1°	120.0°
H25	N8	C20	158.5°	120.0°
C22	C21	C23	90.0°	109.5°
C22	C21	H26	90.0°	109.5°
C21	C22	O6	90.0°	120.0°
C21	C22	O8	90.0°	120.0°
C23	C21	H26	90.0°	109.5°
C21	C23	C24	90.0°	109.5°
C21	C23	H27	90.0°	109.4°
C21	C23	H28	90.0°	109.5°
O6	C22	O8	90.0°	120.0°
C22	O8	H31	90.0°	117.1°
C24	C23	H27	90.0°	109.4°
C24	C23	H28	90.0°	109.5°
C23	C24	C25	90.0°	109.4°
C23	C24	H29	90.0°	109.4°
C23	C24	H30	90.0°	109.4°
H27	C23	H28	90.0°	109.5°
C25	C24	H29	90.0°	109.5°
C25	C24	H30	90.0°	109.5°
C24	C25	O7	90.0°	120.0°
C24	C25	N9	90.0°	120.0°
H29	C24	H30	90.0°	109.5°
O7	C25	N9	90.0°	120.0°
C26	N9	H32	90.0°	120.0°
N9	C26	C27	90.0°	109.5°
N9	C26	C28	90.0°	109.5°
N9	C26	H33	90.0°	109.5°
C26	N9	C25	90.0°	120.0°
H32	N9	C25	90.0°	119.9°
C27	C26	C28	90.0°	109.5°
C27	C26	H33	90.0°	109.5°
C26	C27	O9	90.0°	120.0°
C26	C27	O11	90.0°	120.0°
C28	C26	H33	90.0°	109.5°
C26	C28	C29	90.0°	109.5°
C26	C28	H34	90.0°	109.5°
C26	C28	H35	90.0°	109.5°
O9	C27	O11	90.0°	120.0°
C27	O11	H38	90.0°	117.0°
C29	C28	H34	90.0°	109.5°
C29	C28	H35	90.0°	109.5°
C28	C29	C30	90.0°	109.5°
C28	C29	H36	90.0°	109.4°
C28	C29	H37	90.0°	109.5°
H34	C28	H35	90.0°	109.4°
C30	C29	H36	90.0°	109.5°
C30	C29	H37	90.0°	109.5°
C29	C30	O10	90.0°	120.0°
C29	C30	N10	90.0°	120.0°
H36	C29	H37	90.0°	109.4°
O10	C30	N10	90.0°	120.0°
C31	N10	H39	90.0°	120.0°
N10	C31	C32	90.0°	109.5°
N10	C31	C33	90.0°	109.4°
N10	C31	H40	90.0°	109.5°
C31	N10	C30	90.0°	120.0°
H39	N10	C30	90.0°	120.0°
C32	C31	C33	90.0°	109.5°
C32	C31	H40	90.0°	109.4°
C31	C32	O12	90.0°	120.0°
C31	C32	O14	90.0°	120.0°
C33	C31	H40	90.0°	109.5°
C31	C33	C34	90.0°	109.5°
C31	C33	H41	90.0°	109.4°
C31	C33	H42	90.0°	109.5°
O12	C32	O14	90.0°	120.0°
C32	O14	H45	90.0°	117.0°
C34	C33	H41	90.0°	109.5°
C34	C33	H42	90.0°	109.5°
C33	C34	C35	90.0°	109.5°
C33	C34	H43	90.0°	109.5°
C33	C34	H44	90.0°	109.5°
H41	C33	H42	90.0°	109.4°
C35	C34	H43	90.0°	109.4°
C35	C34	H44	90.0°	109.5°
C34	C35	O13	90.0°	120.0°
C34	C35	N11	90.0°	120.0°
H43	C34	H44	90.0°	109.5°
O13	C35	N11	90.0°	120.0°
C36	N11	H46	90.0°	119.9°
N11	C36	C37	90.0°	109.4°
N11	C36	C38	90.0°	109.5°
N11	C36	H47	90.0°	109.5°
C36	N11	C35	90.0°	120.0°
H46	N11	C35	90.0°	120.0°
C37	C36	C38	90.0°	109.5°
C37	C36	H47	90.0°	109.4°
C36	C37	O15	90.0°	120.0°
C36	C37	O18	90.0°	120.0°
C38	C36	H47	90.0°	109.5°
C36	C38	C39	90.0°	109.4°
C36	C38	H48	90.0°	109.5°
C36	C38	H49	90.0°	109.5°
O15	C37	O18	90.0°	120.0°
C37	O18	H53	90.0°	116.9°
C39	C38	H48	90.0°	109.5°
C39	C38	H49	90.0°	109.5°
C38	C39	C40	90.0°	109.5°
C38	C39	H50	90.0°	109.5°
C38	C39	H51	90.0°	109.5°
H48	C38	H49	90.0°	109.5°
C40	C39	H50	90.0°	109.4°
C40	C39	H51	90.0°	109.4°
C39	C40	O16	90.0°	120.0°
C39	C40	O17	90.0°	120.0°
H50	C39	H51	90.0°	109.5°
O16	C40	O17	90.0°	120.0°
C40	O17	H52	90.0°	117.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C1	N2	N3	179.5°	180.0°
N1	C1	N2	H1	0.0°	0.0°
N1	C1	N2	H2	180.0°	180.0°
N1	C1	N3	C2	0.4°	0.1°
N1	C1	N3	H3	179.6°	179.9°
C1	N1	C6	C3	0.1°	0.2°
C1	N1	C6	N5	179.6°	179.7°
C6	N1	C1	N2	179.6°	180.0°
C6	N1	C1	N3	0.0°	0.0°
N1	C6	C3	C2	0.4°	0.2°
N1	C6	C3	N4	179.1°	179.8°
N1	C6	C3	N5	179.5°	179.9°
N1	C6	N5	C5	139.4°	162.8°
N1	C6	N5	H7	17.9°	17.2°
C1	N2	H1	H2	180.0°	180.0°
N2	C1	N3	C2	180.0°	179.9°
N2	C1	N3	H3	0.0°	0.1°
N3	C1	N2	H1	179.5°	180.0°
N3	C1	N2	H2	0.5°	0.0°
C1	N3	C2	H3	180.0°	180.0°
C1	N3	C2	O1	179.7°	179.9°
C1	N3	C2	C3	0.8°	0.1°
N3	C2	O1	C3	179.5°	180.0°
N3	C2	C3	N4	178.8°	179.9°
N3	C2	C3	C6	0.8°	0.0°
H3	N3	C2	O1	0.2°	0.1°
H3	N3	C2	C3	179.2°	179.9°
O1	C2	C3	N4	0.7°	0.1°
O1	C2	C3	C6	179.7°	179.9°
C2	C3	N4	C6	179.5°	180.0°
C2	C3	N4	C4	132.6°	164.1°
C2	C3	N4	C8	9.0°	15.9°
C2	C3	C6	N5	180.0°	179.7°
C3	N4	C4	C8	124.0°	180.0°
C3	N4	C4	C5	54.2°	44.0°
C3	N4	C4	C7	173.2°	75.6°
C3	N4	C4	H4	64.0°	163.6°
N4	C3	C6	N5	0.4°	0.3°
C3	N4	C8	H11	180.0°	65.3°
C3	N4	C8	H12	60.0°	174.7°
C3	N4	C8	H13	60.0°	54.7°
C6	C3	N4	C4	46.9°	16.0°
C6	C3	N4	C8	170.6°	164.0°
C3	C6	N5	C5	40.2°	17.3°
C3	C6	N5	H7	161.7°	162.7°
N4	C4	C5	C7	126.6°	119.6°
N4	C4	C5	H4	118.3°	119.7°
N4	C4	C7	H4	123.2°	120.8°
N4	C4	C5	N5	19.6°	56.3°
N4	C4	C5	H5	140.2°	63.4°
N4	C4	C5	H6	101.0°	176.1°
N4	C4	C7	N6	85.6°	55.1°
N4	C4	C7	H8	35.9°	65.0°
N4	C4	C7	H9	153.0°	175.0°
C4	N4	C8	H11	56.8°	114.8°
C4	N4	C8	H12	63.2°	5.3°
C4	N4	C8	H13	176.8°	125.2°
C8	N4	C4	C5	178.2°	135.9°
C8	N4	C4	C7	62.8°	104.5°
C8	N4	C4	H4	60.0°	16.3°
N4	C8	H11	H12	120.0°	120.0°
N4	C8	H11	H13	120.0°	120.0°
N4	C8	H12	H13	120.0°	120.0°
C5	C4	C7	H4	115.3°	120.7°
C4	C5	N5	H5	120.6°	119.7°
C4	C5	N5	H6	120.6°	119.8°
C4	C5	H5	H6	118.2°	120.6°
C4	C5	N5	C6	28.0°	45.7°
C4	C5	N5	H7	149.5°	134.3°
C5	C4	C7	N6	152.9°	173.6°
C5	C4	C7	H8	85.6°	53.6°
C5	C4	C7	H9	31.5°	66.4°
C7	C4	C5	N5	146.2°	63.3°
C7	C4	C5	H5	93.2°	177.0°
C7	C4	C5	H6	25.6°	56.4°
C4	C7	N6	H8	121.4°	120.0°
C4	C7	N6	H9	121.4°	119.9°
C4	C7	H8	H9	115.4°	119.9°
C4	C7	N6	C12	178.3°	180.0°
C4	C7	N6	H10	61.5°	0.0°
H4	C4	C5	N5	98.7°	176.0°
H4	C4	C5	H5	21.9°	56.3°
H4	C4	C5	H6	140.7°	64.3°
H4	C4	C7	N6	37.6°	65.7°
H4	C4	C7	H8	159.0°	174.2°
H4	C4	C7	H9	83.8°	54.3°
N5	C5	H5	H6	118.2°	120.6°
C5	N5	C6	H7	121.5°	179.9°
H5	C5	N5	C6	92.5°	74.0°
H5	C5	N5	H7	29.0°	106.0°
H6	C5	N5	C6	148.6°	165.4°
H6	C5	N5	H7	89.9°	14.5°
N6	C7	H8	H9	115.4°	120.0°
C7	N6	C12	H10	120.2°	179.9°
C7	N6	C12	C11	116.8°	180.0°
C7	N6	C12	C13	62.0°	0.1°
H8	C7	N6	C12	56.8°	59.9°
H8	C7	N6	H10	177.0°	120.0°
H9	C7	N6	C12	60.3°	60.1°
H9	C7	N6	H10	59.9°	120.0°
N6	C12	C11	C10	179.4°	180.0°
N6	C12	C11	C13	178.8°	179.9°
N6	C12	C11	H15	0.6°	0.0°
N6	C12	C13	C14	179.5°	180.0°
N6	C12	C13	H16	0.5°	0.1°
H10	N6	C12	C11	3.4°	0.1°
H10	N6	C12	C13	177.8°	180.0°
H11	C8	H12	H13	120.0°	120.0°
C10	C9	C14	C15	176.4°	179.7°
C9	C10	C11	H14	180.0°	180.0°
C9	C10	C11	C12	1.4°	0.0°
C9	C10	C11	H15	178.6°	180.0°
C10	C9	C14	C13	3.1°	0.0°
C10	C9	C14	H17	176.9°	180.0°
C10	C9	C15	O2	11.1°	0.1°
C10	C9	C15	N7	168.6°	180.0°
C14	C9	C10	C11	3.1°	0.0°
C14	C9	C10	H14	176.8°	180.0°
C9	C14	C13	C12	1.2°	0.1°
C9	C14	C13	H17	180.0°	179.9°
C9	C14	C13	H16	178.8°	180.0°
C14	C9	C15	O2	172.8°	179.7°
C14	C9	C15	N7	7.5°	0.3°
C15	C9	C10	C11	179.2°	179.7°
C15	C9	C10	H14	0.7°	0.3°
C15	C9	C14	C13	179.5°	179.7°
C15	C9	C14	H17	0.5°	0.2°
C9	C15	O2	N7	179.6°	180.0°
C9	C15	N7	C16	175.1°	179.9°
C9	C15	N7	H18	5.0°	0.0°
C10	C11	C12	H15	180.0°	180.0°
C10	C11	C12	C13	0.5°	0.0°
H14	C10	C11	C12	178.6°	180.0°
H14	C10	C11	H15	1.4°	0.0°
C11	C12	C13	C14	0.6°	0.1°
C11	C12	C13	H16	179.4°	180.0°
H15	C11	C12	C13	179.5°	179.9°
C12	C13	C14	H16	180.0°	179.9°
C12	C13	C14	H17	178.8°	180.0°
H16	C13	C14	H17	1.2°	0.1°
O2	C15	N7	C16	4.6°	0.0°
O2	C15	N7	H18	175.4°	179.9°
C16	N7	H18	C15	180.0°	179.9°
N7	C16	C17	C18	123.6°	120.0°
N7	C16	C17	H19	115.1°	120.0°
N7	C16	C18	H19	120.0°	120.0°
N7	C16	C17	O3	164.6°	0.0°
N7	C16	C17	O5	16.7°	180.0°
N7	C16	C18	C19	146.9°	64.9°
N7	C16	C18	H20	26.1°	55.0°
N7	C16	C18	H21	92.4°	175.0°
H18	N7	C16	C17	15.3°	94.9°
H18	N7	C16	C18	111.0°	25.1°
H18	N7	C16	H19	129.7°	145.1°
C17	C16	C18	H19	121.4°	120.0°
C16	C17	O3	O5	178.7°	180.0°
C17	C16	C18	C19	94.5°	175.0°
C17	C16	C18	H20	144.8°	65.0°
C17	C16	C18	H21	26.3°	55.0°
C16	C17	O5	H24	178.6°	180.0°
C17	C16	N7	C15	164.7°	85.0°
C18	C16	C17	O3	41.0°	120.0°
C18	C16	C17	O5	140.3°	60.0°
C16	C18	C19	H20	120.7°	120.0°
C16	C18	C19	H21	120.8°	120.0°
C16	C18	H20	H21	117.7°	120.0°
C16	C18	C19	C20	108.5°	180.0°
C16	C18	C19	H22	12.1°	60.0°
C16	C18	C19	H23	130.9°	60.0°
C18	C16	N7	C15	69.0°	155.0°
H19	C16	C17	O3	80.3°	120.0°
H19	C16	C17	O5	98.4°	60.0°
H19	C16	C18	C19	26.9°	55.0°
H19	C16	C18	H20	93.8°	175.0°
H19	C16	C18	H21	147.7°	65.0°
H19	C16	N7	C15	50.3°	35.0°
O3	C17	O5	H24	0.0°	0.0°
C19	C18	H20	H21	117.7°	120.0°
C18	C19	C20	H22	120.6°	120.0°
C18	C19	C20	H23	120.6°	120.0°
C18	C19	H22	H23	118.1°	120.0°
C18	C19	C20	O4	116.0°	0.0°
C18	C19	C20	N8	64.7°	180.0°
H20	C18	C19	C20	130.7°	60.0°
H20	C18	C19	H22	108.6°	180.0°
H20	C18	C19	H23	10.1°	60.0°
H21	C18	C19	C20	12.2°	60.0°
H21	C18	C19	H22	132.9°	60.0°
H21	C18	C19	H23	108.4°	180.0°
C20	C19	H22	H23	118.1°	120.1°
C19	C20	O4	N8	179.3°	180.0°
C19	C20	N8	C21	33.6°	180.0°
C19	C20	N8	H25	146.4°	0.1°
H22	C19	C20	O4	4.6°	120.0°
H22	C19	C20	N8	174.7°	60.0°
H23	C19	C20	O4	123.3°	120.0°
H23	C19	C20	N8	56.0°	60.1°
O4	C20	N8	C21	147.2°	0.0°
O4	C20	N8	H25	32.9°	180.0°
C21	N8	H25	C20	179.9°	179.9°
N8	C21	C22	C23	90.0°	119.9°
N8	C21	C22	H26	90.0°	120.0°
N8	C21	C23	H26	90.0°	120.0°
N8	C21	C22	O6	90.0°	0.0°
N8	C21	C22	O8	90.0°	180.0°
N8	C21	C23	C24	90.0°	65.1°
N8	C21	C23	H27	90.0°	175.0°
N8	C21	C23	H28	90.0°	55.0°
H25	N8	C21	C22	90.0°	95.0°
H25	N8	C21	C23	90.0°	24.9°
H25	N8	C21	H26	90.0°	144.9°
C22	C21	C23	H26	90.0°	120.0°
C21	C22	O6	O8	90.0°	180.0°
C22	C21	C23	C24	90.0°	175.0°
C22	C21	C23	H27	90.0°	55.1°
C22	C21	C23	H28	90.0°	65.0°
C21	C22	O8	H31	90.0°	180.0°
C22	C21	N8	C20	90.0°	85.0°
C23	C21	C22	O6	90.0°	119.9°
C23	C21	C22	O8	90.0°	60.0°
C21	C23	C24	H27	90.0°	119.9°
C21	C23	C24	H28	90.0°	120.0°
C21	C23	H27	H28	90.0°	120.0°
C21	C23	C24	C25	90.0°	179.9°
C21	C23	C24	H29	90.0°	60.0°
C21	C23	C24	H30	90.0°	60.0°
C23	C21	N8	C20	90.0°	155.0°
H26	C21	C22	O6	90.0°	120.0°
H26	C21	C22	O8	90.0°	60.0°
H26	C21	C23	C24	90.0°	54.9°
H26	C21	C23	H27	90.0°	65.0°
H26	C21	C23	H28	90.0°	175.0°
H26	C21	N8	C20	90.0°	35.0°
O6	C22	O8	H31	90.0°	0.0°
C24	C23	H27	H28	90.0°	120.0°
C23	C24	C25	H29	90.0°	120.0°
C23	C24	C25	H30	90.0°	120.0°
C23	C24	H29	H30	90.0°	120.0°
C23	C24	C25	O7	90.0°	0.0°
C23	C24	C25	N9	90.0°	179.9°
H27	C23	C24	C25	90.0°	60.1°
H27	C23	C24	H29	90.0°	179.9°
H27	C23	C24	H30	90.0°	59.9°
H28	C23	C24	C25	90.0°	60.0°
H28	C23	C24	H29	90.0°	60.0°
H28	C23	C24	H30	90.0°	180.0°
C25	C24	H29	H30	90.0°	120.1°
C24	C25	O7	N9	90.0°	179.9°
C24	C25	N9	C26	90.0°	180.0°
C24	C25	N9	H32	90.0°	0.1°
H29	C24	C25	O7	90.0°	119.9°
H29	C24	C25	N9	90.0°	60.0°
H30	C24	C25	O7	90.0°	120.0°
H30	C24	C25	N9	90.0°	60.1°
O7	C25	N9	C26	90.0°	0.1°
O7	C25	N9	H32	90.0°	180.0°
C26	N9	H32	C25	90.0°	180.0°
N9	C26	C27	C28	90.0°	120.0°
N9	C26	C27	H33	90.0°	120.0°
N9	C26	C28	H33	90.0°	120.0°
N9	C26	C27	O9	90.0°	0.0°
N9	C26	C27	O11	90.0°	180.0°
N9	C26	C28	C29	90.0°	65.0°
N9	C26	C28	H34	90.0°	175.0°
N9	C26	C28	H35	90.0°	55.0°
H32	N9	C26	C27	90.0°	95.0°
H32	N9	C26	C28	90.0°	25.0°
H32	N9	C26	H33	90.0°	145.0°
C27	C26	C28	H33	90.0°	120.0°
C26	C27	O9	O11	90.0°	180.0°
C27	C26	C28	C29	90.0°	175.0°
C27	C26	C28	H34	90.0°	54.9°
C27	C26	C28	H35	90.0°	65.0°
C26	C27	O11	H38	90.0°	180.0°
C27	C26	N9	C25	90.0°	85.0°
C28	C26	C27	O9	90.0°	120.0°
C28	C26	C27	O11	90.0°	60.0°
C26	C28	C29	H34	90.0°	120.0°
C26	C28	C29	H35	90.0°	120.0°
C26	C28	H34	H35	90.0°	120.0°
C26	C28	C29	C30	90.0°	180.0°
C26	C28	C29	H36	90.0°	59.9°
C26	C28	C29	H37	90.0°	59.9°
C28	C26	N9	C25	90.0°	155.0°
H33	C26	C27	O9	90.0°	120.0°
H33	C26	C27	O11	90.0°	60.0°
H33	C26	C28	C29	90.0°	55.0°
H33	C26	C28	H34	90.0°	65.0°
H33	C26	C28	H35	90.0°	175.0°
H33	C26	N9	C25	90.0°	35.0°
O9	C27	O11	H38	90.0°	0.0°
C29	C28	H34	H35	90.0°	120.0°
C28	C29	C30	H36	90.0°	120.0°
C28	C29	C30	H37	90.0°	120.0°
C28	C29	H36	H37	90.0°	119.9°
C28	C29	C30	O10	90.0°	0.0°
C28	C29	C30	N10	90.0°	180.0°
H34	C28	C29	C30	90.0°	60.0°
H34	C28	C29	H36	90.0°	180.0°
H34	C28	C29	H37	90.0°	60.1°
H35	C28	C29	C30	90.0°	60.0°
H35	C28	C29	H36	90.0°	60.1°
H35	C28	C29	H37	90.0°	180.0°
C30	C29	H36	H37	90.0°	120.0°
C29	C30	O10	N10	90.0°	180.0°
C29	C30	N10	C31	90.0°	180.0°
C29	C30	N10	H39	90.0°	0.0°
H36	C29	C30	O10	90.0°	120.0°
H36	C29	C30	N10	90.0°	60.0°
H37	C29	C30	O10	90.0°	120.0°
H37	C29	C30	N10	90.0°	60.0°
O10	C30	N10	C31	90.0°	0.0°
O10	C30	N10	H39	90.0°	180.0°
C31	N10	H39	C30	90.0°	180.0°
N10	C31	C32	C33	90.0°	119.9°
N10	C31	C32	H40	90.0°	120.0°
N10	C31	C33	H40	90.0°	120.1°
N10	C31	C32	O12	90.0°	0.0°
N10	C31	C32	O14	90.0°	179.9°
N10	C31	C33	C34	90.0°	65.1°
N10	C31	C33	H41	90.0°	175.0°
N10	C31	C33	H42	90.0°	55.0°
H39	N10	C31	C32	90.0°	95.0°
H39	N10	C31	C33	90.0°	25.0°
H39	N10	C31	H40	90.0°	145.0°
C32	C31	C33	H40	90.0°	120.0°
C31	C32	O12	O14	90.0°	180.0°
C32	C31	C33	C34	90.0°	175.0°
C32	C31	C33	H41	90.0°	55.0°
C32	C31	C33	H42	90.0°	65.0°
C31	C32	O14	H45	90.0°	180.0°
C32	C31	N10	C30	90.0°	85.0°
C33	C31	C32	O12	90.0°	120.0°
C33	C31	C32	O14	90.0°	60.0°
C31	C33	C34	H41	90.0°	120.0°
C31	C33	C34	H42	90.0°	120.0°
C31	C33	H41	H42	90.0°	120.0°
C31	C33	C34	C35	90.0°	180.0°
C31	C33	C34	H43	90.0°	60.1°
C31	C33	C34	H44	90.0°	60.0°
C33	C31	N10	C30	90.0°	155.0°
H40	C31	C32	O12	90.0°	120.0°
H40	C31	C32	O14	90.0°	60.0°
H40	C31	C33	C34	90.0°	55.0°
H40	C31	C33	H41	90.0°	65.0°
H40	C31	C33	H42	90.0°	175.0°
H40	C31	N10	C30	90.0°	35.0°
O12	C32	O14	H45	90.0°	0.0°
C34	C33	H41	H42	90.0°	120.0°
C33	C34	C35	H43	90.0°	119.9°
C33	C34	C35	H44	90.0°	120.0°
C33	C34	H43	H44	90.0°	120.0°
C33	C34	C35	O13	90.0°	0.1°
C33	C34	C35	N11	90.0°	180.0°
H41	C33	C34	C35	90.0°	60.0°
H41	C33	C34	H43	90.0°	180.0°
H41	C33	C34	H44	90.0°	60.0°
H42	C33	C34	C35	90.0°	60.0°
H42	C33	C34	H43	90.0°	60.0°
H42	C33	C34	H44	90.0°	180.0°
C35	C34	H43	H44	90.0°	120.0°
C34	C35	O13	N11	90.0°	180.0°
C34	C35	N11	C36	90.0°	179.9°
C34	C35	N11	H46	90.0°	0.0°
H43	C34	C35	O13	90.0°	120.0°
H43	C34	C35	N11	90.0°	60.0°
H44	C34	C35	O13	90.0°	119.9°
H44	C34	C35	N11	90.0°	60.0°
O13	C35	N11	C36	90.0°	0.0°
O13	C35	N11	H46	90.0°	179.9°
C36	N11	H46	C35	90.0°	179.9°
N11	C36	C37	C38	90.0°	120.0°
N11	C36	C37	H47	90.0°	120.0°
N11	C36	C38	H47	90.0°	120.1°
N11	C36	C37	O15	90.0°	0.1°
N11	C36	C37	O18	90.0°	180.0°
N11	C36	C38	C39	90.0°	65.0°
N11	C36	C38	H48	90.0°	175.0°
N11	C36	C38	H49	90.0°	55.0°
H46	N11	C36	C37	90.0°	95.1°
H46	N11	C36	C38	90.0°	24.9°
H46	N11	C36	H47	90.0°	145.0°
C37	C36	C38	H47	90.0°	120.0°
C36	C37	O15	O18	90.0°	179.9°
C37	C36	C38	C39	90.0°	175.0°
C37	C36	C38	H48	90.0°	55.0°
C37	C36	C38	H49	90.0°	65.0°
C36	C37	O18	H53	90.0°	180.0°
C37	C36	N11	C35	90.0°	85.0°
C38	C36	C37	O15	90.0°	120.0°
C38	C36	C37	O18	90.0°	60.0°
C36	C38	C39	H48	90.0°	120.0°
C36	C38	C39	H49	90.0°	120.0°
C36	C38	H48	H49	90.0°	120.0°
C36	C38	C39	C40	90.0°	180.0°
C36	C38	C39	H50	90.0°	60.1°
C36	C38	C39	H51	90.0°	60.0°
C38	C36	N11	C35	90.0°	155.0°
H47	C36	C37	O15	90.0°	120.0°
H47	C36	C37	O18	90.0°	60.0°
H47	C36	C38	C39	90.0°	55.0°
H47	C36	C38	H48	90.0°	65.0°
H47	C36	C38	H49	90.0°	175.0°
H47	C36	N11	C35	90.0°	34.9°
O15	C37	O18	H53	90.0°	0.0°
C39	C38	H48	H49	90.0°	120.0°
C38	C39	C40	H50	90.0°	120.0°
C38	C39	C40	H51	90.0°	120.1°
C38	C39	H50	H51	90.0°	120.1°
C38	C39	C40	O16	90.0°	0.1°
C38	C39	C40	O17	90.0°	180.0°
H48	C38	C39	C40	90.0°	60.0°
H48	C38	C39	H50	90.0°	179.9°
H48	C38	C39	H51	90.0°	60.0°
H49	C38	C39	C40	90.0°	60.0°
H49	C38	C39	H50	90.0°	59.9°
H49	C38	C39	H51	90.0°	180.0°
C40	C39	H50	H51	90.0°	119.9°
C39	C40	O16	O17	90.0°	179.9°
C39	C40	O17	H52	90.0°	180.0°
H50	C39	C40	O16	90.0°	120.0°
H50	C39	C40	O17	90.0°	60.0°
H51	C39	C40	O16	90.0°	120.0°
H51	C39	C40	O17	90.0°	59.9°
O16	C40	O17	H52	90.0°	0.0°

Release date:	2012-12-12
Last modified:	2013-06-03
Processing site:	RCSB