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Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.40Å	1.39Å	Aromatic
C1	N6	sing	1.33Å	1.34Å	Aromatic
C1	C7	sing	1.48Å	1.40Å	Aromatic
C2	C3	sing	1.38Å	1.39Å	Aromatic
C3	N4	doub	1.32Å	1.32Å	Aromatic
N4	C5	sing	1.32Å	1.33Å	Aromatic
C5	N6	doub	1.32Å	1.33Å	Aromatic
C7	N8	doub	1.31Å	1.33Å	Aromatic
C7	N11	sing	1.37Å	1.33Å	Aromatic
N8	N9	sing	1.29Å	1.24Å	Aromatic
N9	C10	doub	1.31Å	1.33Å	Aromatic
C10	N11	sing	1.35Å	1.32Å	Aromatic
C10	C15	sing	1.51Å	1.53Å
N11	C12	sing	1.46Å	1.47Å
C12	C13	sing	1.53Å	1.54Å
C13	C14	sing	1.53Å	1.53Å
C15	N16	sing	1.46Å	1.47Å
N16	C17	sing	1.40Å	1.34Å
C17	C18	doub	1.39Å	1.39Å	Aromatic
C17	C22	sing	1.39Å	1.40Å	Aromatic
C18	C19	sing	1.39Å	1.40Å	Aromatic
C19	C20	doub	1.40Å	1.40Å	Aromatic
C19	C23	sing	1.48Å	1.55Å
C20	C21	sing	1.38Å	1.40Å	Aromatic
C21	C22	doub	1.38Å	1.39Å	Aromatic
C23	N24	sing	1.35Å	1.33Å
C23	O25	doub	1.22Å	1.23Å
N24	C26	sing	1.46Å	1.46Å
C26	C27	sing	1.51Å	1.53Å
C27	C28	doub	1.38Å	1.40Å	Aromatic
C27	C32	sing	1.38Å	1.40Å	Aromatic
C28	C29	sing	1.38Å	1.40Å	Aromatic
C28	F34	sing	1.35Å	1.35Å
C29	C30	doub	1.38Å	1.39Å	Aromatic
C30	C31	sing	1.38Å	1.39Å	Aromatic
C31	C32	doub	1.39Å	1.40Å	Aromatic
C32	F33	sing	1.35Å	1.35Å
C2	H2	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C12	H12	sing	1.09Å	1.10Å
C12	H12A	sing	1.09Å	1.10Å
C13	H13	sing	1.09Å	1.10Å
C13	H13A	sing	1.09Å	1.10Å
C14	H14	sing	1.09Å	1.10Å
C14	H14A	sing	1.09Å	1.10Å
C14	H14B	sing	1.09Å	1.10Å
C15	H15	sing	1.09Å	1.10Å
C15	H15A	sing	1.09Å	1.10Å
N16	HN16	sing	0.97Å	1.00Å
C18	H18	sing	1.08Å	1.08Å
C20	H20	sing	1.08Å	1.08Å
C21	H21	sing	1.08Å	1.08Å
C22	H22	sing	1.08Å	1.08Å
N24	HN24	sing	0.97Å	1.00Å
C26	H26	sing	1.09Å	1.10Å
C26	H26A	sing	1.09Å	1.10Å
C29	H29	sing	1.08Å	1.08Å
C30	H30	sing	1.08Å	1.08Å
C31	H31	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	N6	117.5°	118.8°
C2	C1	C7	123.7°	120.6°
C1	C2	C3	119.2°	118.3°
C1	C2	H2	120.4°	120.9°
N6	C1	C7	118.8°	120.6°
C1	N6	C5	121.8°	120.7°
C1	C7	N8	125.0°	126.5°
C1	C7	N11	129.8°	126.5°
C2	C3	N4	119.9°	119.2°
C3	C2	H2	120.4°	120.8°
C2	C3	H3	120.0°	120.4°
C3	N4	C5	120.2°	121.1°
N4	C3	H3	120.1°	120.4°
N4	C5	N6	121.5°	121.9°
N4	C5	H5	119.2°	119.1°
N6	C5	H5	119.3°	119.0°
N8	C7	N11	105.2°	107.0°
C7	N8	N9	110.3°	109.5°
C7	N11	C10	108.5°	105.9°
C7	N11	C12	127.3°	127.1°
N8	N9	C10	109.8°	110.0°
N9	C10	N11	106.1°	107.6°
N9	C10	C15	127.4°	126.2°
N11	C10	C15	126.5°	126.2°
C10	N11	C12	124.2°	127.0°
C10	C15	N16	111.3°	109.5°
C10	C15	H15	108.9°	109.4°
C10	C15	H15A	108.8°	109.4°
N11	C12	C13	108.8°	109.5°
N11	C12	H12	109.7°	109.5°
N11	C12	H12A	109.7°	109.5°
C12	C13	C14	111.4°	109.5°
C13	C12	H12	109.7°	109.5°
C13	C12	H12A	109.7°	109.4°
C12	C13	H13	108.8°	109.5°
C12	C13	H13A	108.8°	109.5°
C14	C13	H13	108.8°	109.5°
C14	C13	H13A	108.8°	109.5°
C13	C14	H14	109.5°	109.4°
C13	C14	H14A	109.5°	109.5°
C13	C14	H14B	109.5°	109.5°
C15	N16	C17	123.5°	120.0°
N16	C15	H15	108.9°	109.5°
N16	C15	H15A	108.9°	109.5°
C15	N16	HN16	105.0°	120.0°
N16	C17	C18	117.6°	120.0°
N16	C17	C22	123.2°	120.0°
C17	N16	HN16	105.0°	120.0°
C18	C17	C22	119.2°	120.0°
C17	C18	C19	121.5°	119.7°
C17	C18	H18	119.2°	120.1°
C17	C22	C21	120.1°	120.3°
C17	C22	H22	120.0°	119.9°
C18	C19	C20	118.9°	119.8°
C18	C19	C23	119.1°	120.1°
C19	C18	H18	119.2°	120.2°
C20	C19	C23	121.9°	120.1°
C19	C20	C21	120.1°	120.0°
C19	C20	H20	119.9°	120.0°
C19	C23	N24	114.6°	120.0°
C19	C23	O25	121.6°	120.0°
C20	C21	C22	120.1°	120.2°
C21	C20	H20	120.0°	120.0°
C20	C21	H21	120.0°	119.9°
C22	C21	H21	119.9°	119.9°
C21	C22	H22	119.9°	119.9°
N24	C23	O25	123.7°	120.0°
C23	N24	C26	123.9°	120.0°
C23	N24	HN24	118.0°	120.0°
N24	C26	C27	107.7°	109.4°
C26	N24	HN24	118.1°	120.0°
N24	C26	H26	110.1°	109.5°
N24	C26	H26A	110.1°	109.5°
C26	C27	C28	120.2°	120.0°
C26	C27	C32	122.3°	120.0°
C27	C26	H26	110.1°	109.5°
C27	C26	H26A	110.1°	109.4°
C28	C27	C32	117.5°	120.0°
C27	C28	C29	121.7°	120.0°
C27	C28	F34	119.0°	120.0°
C27	C32	C31	121.2°	120.0°
C27	C32	F33	119.9°	120.0°
C29	C28	F34	119.3°	120.0°
C28	C29	C30	120.2°	120.0°
C28	C29	H29	120.0°	120.0°
C29	C30	C31	119.1°	120.1°
C30	C29	H29	119.9°	120.0°
C29	C30	H30	120.5°	120.0°
C30	C31	C32	120.3°	120.0°
C31	C30	H30	120.4°	120.0°
C30	C31	H31	119.8°	120.0°
C31	C32	F33	118.9°	120.0°
C32	C31	H31	119.8°	120.0°
H12	C12	H12A	109.2°	109.5°
H13	C13	H13A	110.1°	109.4°
H14	C14	H14A	109.5°	109.4°
H14	C14	H14B	109.4°	109.5°
H14A	C14	H14B	109.5°	109.5°
H15	C15	H15A	110.1°	109.4°
H26	C26	H26A	108.9°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	N6	C7	179.4°	179.7°
C1	C2	C3	H2	180.0°	179.9°
C1	C2	C3	N4	0.9°	0.1°
C2	C1	N6	C5	0.8°	0.0°
C2	C1	C7	N8	151.4°	0.0°
C2	C1	C7	N11	30.3°	179.7°
C1	C2	C3	H3	179.0°	180.0°
N6	C1	C2	C3	0.0°	0.0°
C1	N6	C5	N4	0.6°	0.0°
N6	C1	C7	N8	29.2°	179.7°
N6	C1	C7	N11	149.1°	0.5°
N6	C1	C2	H2	180.0°	179.9°
C1	N6	C5	H5	179.3°	180.0°
C7	C1	C2	C3	179.4°	179.8°
C7	C1	N6	C5	179.8°	179.7°
C1	C7	N8	N11	178.7°	179.8°
C1	C7	N8	N9	179.0°	180.0°
C1	C7	N11	C10	179.0°	179.9°
C1	C7	N11	C12	1.7°	0.0°
C7	C1	C2	H2	0.6°	0.3°
C2	C3	N4	H3	180.0°	179.9°
C2	C3	N4	C5	1.1°	0.1°
C3	N4	C5	N6	0.4°	0.0°
N4	C3	C2	H2	179.0°	180.0°
C3	N4	C5	H5	179.6°	180.0°
N4	C5	N6	H5	180.0°	180.0°
C5	N4	C3	H3	178.8°	180.0°
C7	N8	N9	C10	0.1°	0.1°
N8	C7	N11	C10	0.4°	0.3°
N8	C7	N11	C12	179.7°	179.8°
N11	C7	N8	N9	0.3°	0.2°
C7	N11	C10	N9	0.3°	0.4°
C7	N11	C10	C12	179.3°	179.9°
C7	N11	C10	C15	179.6°	179.9°
C7	N11	C12	C13	74.5°	90.0°
C7	N11	C12	H12	45.5°	149.9°
C7	N11	C12	H12A	165.5°	30.0°
N8	N9	C10	N11	0.1°	0.3°
N8	N9	C10	C15	179.8°	180.0°
N9	C10	N11	C15	179.9°	179.7°
N9	C10	N11	C12	179.6°	179.7°
N9	C10	C15	N16	13.9°	89.9°
N9	C10	C15	H15	133.9°	150.0°
N9	C10	C15	H15A	106.1°	30.1°
C10	N11	C12	C13	104.7°	89.8°
N11	C10	C15	N16	165.9°	89.7°
C10	N11	C12	H12	135.3°	30.2°
C10	N11	C12	H12A	15.3°	150.2°
N11	C10	C15	H15	45.9°	30.4°
N11	C10	C15	H15A	74.1°	150.3°
C15	C10	N11	C12	0.2°	0.0°
C10	C15	N16	H15	120.0°	120.0°
C10	C15	N16	H15A	120.0°	120.0°
C10	C15	N16	C17	73.3°	180.0°
C10	C15	H15	H15A	119.2°	119.9°
C10	C15	N16	HN16	166.8°	0.0°
N11	C12	C13	H12	120.0°	120.0°
N11	C12	C13	H12A	120.0°	120.0°
N11	C12	C13	C14	148.1°	180.0°
N11	C12	H12	H12A	120.3°	120.0°
N11	C12	C13	H13	91.9°	59.9°
N11	C12	C13	H13A	28.1°	60.0°
C12	C13	C14	H13	120.0°	120.0°
C12	C13	C14	H13A	120.0°	120.0°
C13	C12	H12	H12A	120.3°	120.0°
C12	C13	H13	H13A	119.2°	119.9°
C12	C13	C14	H14	180.0°	60.1°
C12	C13	C14	H14A	60.0°	180.0°
C12	C13	C14	H14B	60.0°	60.0°
C14	C13	C12	H12	28.1°	60.0°
C14	C13	C12	H12A	91.9°	60.0°
C14	C13	H13	H13A	119.2°	120.0°
C13	C14	H14	H14A	120.0°	120.0°
C13	C14	H14	H14B	120.0°	120.1°
C13	C14	H14A	H14B	120.0°	120.1°
C15	N16	C17	HN16	120.0°	180.0°
C15	N16	C17	C18	173.8°	180.0°
C15	N16	C17	C22	5.9°	0.2°
N16	C15	H15	H15A	119.3°	120.0°
N16	C17	C18	C22	179.7°	179.8°
N16	C17	C18	C19	179.8°	180.0°
N16	C17	C22	C21	179.9°	179.7°
C17	N16	C15	H15	46.7°	60.0°
C17	N16	C15	H15A	166.8°	60.0°
N16	C17	C18	H18	0.3°	0.0°
N16	C17	C22	H22	0.0°	0.1°
C17	C18	C19	H18	180.0°	179.9°
C17	C18	C19	C20	0.5°	0.0°
C17	C18	C19	C23	179.6°	179.9°
C18	C17	C22	C21	0.4°	0.5°
C18	C17	N16	HN16	53.8°	0.0°
C18	C17	C22	H22	179.6°	179.7°
C22	C17	C18	C19	0.5°	0.3°
C17	C22	C21	C20	0.2°	0.6°
C17	C22	C21	H22	180.0°	179.8°
C22	C17	N16	HN16	125.9°	179.8°
C22	C17	C18	H18	179.4°	179.8°
C17	C22	C21	H21	179.8°	179.7°
C18	C19	C20	C23	179.1°	180.0°
C18	C19	C20	C21	0.2°	0.1°
C18	C19	C23	N24	22.0°	180.0°
C18	C19	C23	O25	155.8°	0.1°
C18	C19	C20	H20	179.7°	180.0°
C19	C20	C21	H20	180.0°	179.9°
C19	C20	C21	C22	0.1°	0.3°
C20	C19	C23	N24	158.9°	0.0°
C20	C19	C23	O25	23.2°	180.0°
C20	C19	C18	H18	179.5°	180.0°
C19	C20	C21	H21	179.9°	179.9°
C23	C19	C20	C21	179.3°	179.9°
C19	C23	N24	O25	177.8°	179.9°
C19	C23	N24	C26	178.3°	180.0°
C23	C19	C18	H18	0.4°	0.0°
C23	C19	C20	H20	0.7°	0.0°
C19	C23	N24	HN24	1.7°	0.0°
C20	C21	C22	H21	180.0°	179.7°
C20	C21	C22	H22	179.8°	179.7°
C22	C21	C20	H20	179.9°	179.8°
C23	N24	C26	HN24	180.0°	179.9°
C23	N24	C26	C27	146.8°	180.0°
C23	N24	C26	H26	93.2°	60.1°
C23	N24	C26	H26A	26.8°	60.0°
O25	C23	N24	C26	0.4°	0.0°
O25	C23	N24	HN24	179.6°	179.9°
N24	C26	C27	H26	120.0°	120.0°
N24	C26	C27	H26A	120.0°	120.0°
N24	C26	C27	C28	96.8°	90.0°
N24	C26	C27	C32	82.6°	90.3°
N24	C26	H26	H26A	120.7°	120.1°
C26	C27	C28	C32	179.4°	179.7°
C26	C27	C28	C29	180.0°	180.0°
C26	C27	C28	F34	0.7°	0.0°
C26	C27	C32	C31	179.9°	179.7°
C26	C27	C32	F33	0.2°	0.1°
C27	C26	N24	HN24	33.2°	0.0°
C27	C26	H26	H26A	120.7°	120.0°
C27	C28	C29	F34	179.4°	180.0°
C27	C28	C29	C30	0.4°	0.0°
C28	C27	C32	C31	0.5°	0.5°
C28	C27	C32	F33	179.7°	179.7°
C28	C27	C26	H26	23.2°	30.0°
C28	C27	C26	H26A	143.2°	150.0°
C27	C28	C29	H29	179.6°	180.0°
C32	C27	C28	C29	0.5°	0.2°
C32	C27	C28	F34	179.9°	179.8°
C27	C32	C31	C30	0.4°	0.6°
C27	C32	C31	F33	179.8°	179.8°
C32	C27	C26	H26	157.4°	149.8°
C32	C27	C26	H26A	37.4°	29.8°
C27	C32	C31	H31	179.7°	179.7°
C28	C29	C30	H29	180.0°	180.0°
C28	C29	C30	C31	0.3°	0.0°
C28	C29	C30	H30	179.7°	180.0°
F34	C28	C29	C30	179.8°	180.0°
F34	C28	C29	H29	0.2°	0.0°
C29	C30	C31	H30	180.0°	180.0°
C29	C30	C31	C32	0.2°	0.3°
C29	C30	C31	H31	179.8°	180.0°
C30	C31	C32	H31	180.0°	179.7°
C30	C31	C32	F33	179.8°	179.6°
C31	C30	C29	H29	179.7°	179.9°
C32	C31	C30	H30	179.8°	179.7°
F33	C32	C31	H31	0.2°	0.0°
H2	C2	C3	H3	1.0°	0.1°
H12	C12	C13	H13	148.1°	179.9°
H12	C12	C13	H13A	91.9°	60.0°
H12A	C12	C13	H13	28.0°	60.1°
H12A	C12	C13	H13A	148.0°	180.0°
H13	C13	C14	H14	60.0°	60.0°
H13	C13	C14	H14A	180.0°	59.9°
H13	C13	C14	H14B	60.0°	180.0°
H13A	C13	C14	H14	60.0°	179.9°
H13A	C13	C14	H14A	60.0°	60.0°
H13A	C13	C14	H14B	180.0°	60.0°
H14	C14	H14A	H14B	119.9°	120.0°
H15	C15	N16	HN16	73.2°	120.0°
H15A	C15	N16	HN16	46.8°	120.0°
H20	C20	C21	H21	0.1°	0.0°
H21	C21	C22	H22	0.2°	0.1°
HN24	N24	C26	H26	86.8°	120.0°
HN24	N24	C26	H26A	153.2°	119.9°
H29	C29	C30	H30	0.3°	0.1°
H30	C30	C31	H31	0.2°	0.0°

Definition date:	2010-12-10
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3PVW