1M9

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F32	C27	sing	1.40Å	1.35Å
C28	C3	sing	1.53Å	1.54Å
F31	C27	sing	1.40Å	1.37Å
F33	C27	sing	1.40Å	1.37Å
C27	C26	sing	1.51Å	1.53Å
C3	C2	sing	1.53Å	1.55Å
C3	C4	sing	1.53Å	1.54Å
C2	C1	sing	1.53Å	1.56Å
C4	C5	sing	1.53Å	1.54Å
C26	C25	doub	1.38Å	1.45Å	Aromatic
C26	C21	sing	1.39Å	1.43Å	Aromatic
O20	C21	sing	1.36Å	1.40Å
O20	C14	sing	1.36Å	1.38Å
C25	C24	sing	1.38Å	1.43Å	Aromatic
C21	C22	doub	1.39Å	1.44Å	Aromatic
C1	C6	sing	1.53Å	1.55Å
C13	C14	doub	1.38Å	1.40Å	Aromatic
C13	C12	sing	1.40Å	1.42Å	Aromatic
C14	C15	sing	1.39Å	1.44Å	Aromatic
C5	C6	sing	1.53Å	1.55Å
C6	C7	sing	1.51Å	1.55Å
O18	C17	doub	1.22Å	1.37Å
C17	C12	sing	1.47Å	1.47Å
C17	O19	sing	1.35Å	1.22Å
C12	C11	doub	1.40Å	1.46Å	Aromatic
C15	C16	doub	1.38Å	1.40Å	Aromatic
C24	C23	doub	1.38Å	1.42Å	Aromatic
C22	C23	sing	1.38Å	1.42Å	Aromatic
C11	C16	sing	1.39Å	1.43Å	Aromatic
C11	N10	sing	1.39Å	1.45Å
C7	N10	sing	1.35Å	1.43Å
C7	O8	doub	1.21Å	1.23Å
N10	C9	sing	1.46Å	1.52Å
C9	C29	sing	1.53Å	1.56Å
C9	C30	sing	1.53Å	1.53Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C2	H3	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C3	H5	sing	1.09Å	1.10Å
C4	H6	sing	1.09Å	1.10Å
C4	H7	sing	1.09Å	1.10Å
C5	H8	sing	1.09Å	1.10Å
C5	H9	sing	1.09Å	1.10Å
C6	H10	sing	1.09Å	1.10Å
C9	H11	sing	1.09Å	1.10Å
C13	H12	sing	1.08Å	1.08Å
C15	H13	sing	1.08Å	1.08Å
C16	H14	sing	1.08Å	1.08Å
O19	H15	sing	0.97Å	0.95Å
C22	H16	sing	1.08Å	1.08Å
C23	H17	sing	1.08Å	1.08Å
C24	H18	sing	1.08Å	1.08Å
C25	H19	sing	1.08Å	1.08Å
C28	H20	sing	1.09Å	1.10Å
C28	H21	sing	1.09Å	1.10Å
C28	H22	sing	1.09Å	1.10Å
C29	H23	sing	1.09Å	1.10Å
C29	H24	sing	1.09Å	1.10Å
C29	H25	sing	1.09Å	1.10Å
C30	H26	sing	1.09Å	1.10Å
C30	H27	sing	1.09Å	1.10Å
C30	H28	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F32	C27	F31	104.8°	109.5°
F32	C27	F33	103.7°	109.4°
F32	C27	C26	112.1°	109.4°
C28	C3	C2	112.0°	109.5°
C28	C3	C4	108.4°	109.4°
C28	C3	H5	108.6°	109.4°
C3	C28	H20	109.5°	109.5°
C3	C28	H21	109.5°	109.5°
C3	C28	H22	109.5°	109.5°
F31	C27	F33	107.2°	109.5°
F31	C27	C26	113.5°	109.5°
F33	C27	C26	114.6°	109.5°
C27	C26	C25	121.3°	120.0°
C27	C26	C21	120.4°	120.0°
C2	C3	C4	110.5°	109.5°
C3	C2	C1	112.6°	109.5°
C3	C2	H3	108.7°	109.5°
C3	C2	H4	108.7°	109.5°
C2	C3	H5	108.5°	109.6°
C3	C4	C5	112.3°	109.4°
C4	C3	H5	108.7°	109.4°
C3	C4	H6	108.8°	109.5°
C3	C4	H7	108.8°	109.6°
C2	C1	C6	110.8°	109.5°
C2	C1	H1	109.1°	109.4°
C2	C1	H2	109.1°	109.5°
C1	C2	H3	108.7°	109.4°
C1	C2	H4	108.7°	109.4°
C4	C5	C6	110.7°	109.5°
C5	C4	H6	108.7°	109.4°
C5	C4	H7	108.7°	109.5°
C4	C5	H8	109.2°	109.5°
C4	C5	H9	109.1°	109.5°
C25	C26	C21	118.3°	120.0°
C26	C25	C24	120.7°	120.0°
C26	C25	H19	119.7°	120.0°
C26	C21	O20	117.8°	120.1°
C26	C21	C22	120.4°	119.9°
C21	O20	C14	118.5°	118.0°
O20	C21	C22	121.7°	120.0°
O20	C14	C13	115.9°	119.9°
O20	C14	C15	123.5°	119.9°
C25	C24	C23	120.3°	120.1°
C25	C24	H18	119.9°	120.0°
C24	C25	H19	119.7°	120.0°
C21	C22	C23	120.4°	119.9°
C21	C22	H16	119.8°	120.0°
C1	C6	C5	110.9°	109.4°
C1	C6	C7	111.2°	109.5°
C6	C1	H1	109.2°	109.5°
C6	C1	H2	109.1°	109.5°
C1	C6	H10	108.7°	109.5°
C14	C13	C12	120.3°	119.9°
C13	C14	C15	120.6°	120.2°
C14	C13	H12	119.8°	120.1°
C13	C12	C17	118.6°	120.2°
C13	C12	C11	119.1°	119.6°
C12	C13	H12	119.8°	120.1°
C14	C15	C16	120.5°	120.4°
C14	C15	H13	119.8°	119.8°
C5	C6	C7	108.8°	109.5°
C6	C5	H8	109.1°	109.4°
C6	C5	H9	109.2°	109.5°
C5	C6	H10	108.6°	109.5°
C6	C7	N10	118.6°	120.0°
C6	C7	O8	119.5°	120.0°
C7	C6	H10	108.7°	109.5°
O18	C17	C12	112.8°	120.0°
O18	C17	O19	121.3°	120.0°
C12	C17	O19	125.9°	120.0°
C17	C12	C11	122.3°	120.2°
C17	O19	H15	109.5°	117.1°
C12	C11	C16	119.5°	119.8°
C12	C11	N10	123.9°	120.1°
C15	C16	C11	120.0°	120.2°
C16	C15	H13	119.7°	119.8°
C15	C16	H14	120.0°	119.9°
C24	C23	C22	119.9°	120.1°
C24	C23	H17	120.0°	119.9°
C23	C24	H18	119.9°	120.0°
C23	C22	H16	119.8°	120.0°
C22	C23	H17	120.0°	120.0°
C16	C11	N10	116.6°	120.1°
C11	C16	H14	120.0°	119.9°
C11	N10	C7	123.2°	120.0°
C11	N10	C9	118.9°	120.0°
N10	C7	O8	121.9°	120.0°
C7	N10	C9	117.9°	120.0°
N10	C9	C29	117.4°	109.5°
N10	C9	C30	110.6°	109.5°
N10	C9	H11	106.8°	109.5°
C29	C9	C30	108.6°	109.4°
C29	C9	H11	106.3°	109.5°
C9	C29	H23	109.5°	109.5°
C9	C29	H24	109.5°	109.5°
C9	C29	H25	109.4°	109.5°
C30	C9	H11	106.6°	109.5°
C9	C30	H26	109.5°	109.4°
C9	C30	H27	109.5°	109.4°
C9	C30	H28	109.5°	109.5°
H1	C1	H2	109.5°	109.5°
H3	C2	H4	109.5°	109.4°
H6	C4	H7	109.5°	109.4°
H8	C5	H9	109.5°	109.4°
H20	C28	H21	109.5°	109.4°
H20	C28	H22	109.4°	109.4°
H21	C28	H22	109.5°	109.5°
H23	C29	H24	109.5°	109.5°
H23	C29	H25	109.5°	109.5°
H24	C29	H25	109.5°	109.5°
H26	C30	H27	109.5°	109.5°
H26	C30	H28	109.5°	109.5°
H27	C30	H28	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F32	C27	F31	F33	109.8°	120.0°
F32	C27	F31	C26	122.6°	120.0°
F32	C27	F33	C26	122.5°	120.0°
F32	C27	C26	C25	117.6°	120.0°
F32	C27	C26	C21	62.8°	60.5°
C28	C3	C2	C4	120.9°	120.0°
C28	C3	C2	H5	119.9°	120.0°
C28	C3	C4	H5	117.9°	119.9°
C28	C3	C2	C1	174.5°	180.0°
C28	C3	C4	C5	178.1°	180.0°
C28	C3	C2	H3	65.0°	60.0°
C28	C3	C2	H4	54.1°	60.0°
C28	C3	C4	H6	57.7°	60.1°
C28	C3	C4	H7	61.5°	59.9°
C3	C28	H20	H21	120.0°	120.0°
C3	C28	H20	H22	120.0°	120.0°
C3	C28	H21	H22	120.0°	120.0°
F31	C27	F33	C26	126.9°	120.0°
F31	C27	C26	C25	0.9°	0.0°
F31	C27	C26	C21	178.6°	179.5°
F33	C27	C26	C25	124.5°	120.0°
F33	C27	C26	C21	55.0°	59.4°
C27	C26	C25	C21	179.6°	179.4°
C27	C26	C21	O20	0.2°	0.3°
C27	C26	C25	C24	179.5°	180.0°
C27	C26	C21	C22	179.2°	180.0°
C27	C26	C25	H19	0.5°	0.3°
C2	C3	C4	H5	119.0°	120.1°
C3	C2	C1	H3	120.4°	120.0°
C3	C2	C1	H4	120.5°	120.0°
C2	C3	C4	C5	55.0°	60.0°
C3	C2	C1	C6	54.1°	60.0°
C3	C2	C1	H1	66.1°	60.0°
C3	C2	C1	H2	174.3°	180.0°
C3	C2	H3	H4	118.6°	120.0°
C2	C3	C4	H6	65.4°	59.9°
C2	C3	C4	H7	175.4°	180.0°
C2	C3	C28	H20	180.0°	60.0°
C2	C3	C28	H21	60.0°	180.0°
C2	C3	C28	H22	60.0°	60.0°
C4	C3	C2	C1	53.6°	60.0°
C3	C4	C5	H6	120.4°	120.0°
C3	C4	C5	H7	120.4°	120.1°
C3	C4	C5	C6	56.8°	60.0°
C4	C3	C2	H3	174.1°	60.0°
C4	C3	C2	H4	66.9°	180.0°
C3	C4	H6	H7	118.7°	120.1°
C3	C4	C5	H8	177.0°	179.9°
C3	C4	C5	H9	63.4°	60.1°
C4	C3	C28	H20	57.8°	180.0°
C4	C3	C28	H21	62.2°	60.0°
C4	C3	C28	H22	177.8°	60.0°
C2	C1	C6	H1	120.2°	120.0°
C2	C1	C6	H2	120.2°	120.0°
C2	C1	C6	C5	54.9°	60.0°
C2	C1	C6	C7	176.1°	180.0°
C2	C1	H1	H2	119.4°	120.0°
C1	C2	H3	H4	118.6°	119.9°
C1	C2	C3	H5	65.5°	60.0°
C2	C1	C6	H10	64.3°	60.0°
C4	C5	C6	C1	56.4°	60.0°
C4	C5	C6	H8	120.2°	120.0°
C4	C5	C6	H9	120.2°	120.1°
C4	C5	C6	C7	179.0°	180.0°
C5	C4	C3	H5	64.0°	60.1°
C5	C4	H6	H7	118.7°	120.0°
C4	C5	H8	H9	119.4°	120.0°
C4	C5	C6	H10	62.9°	60.0°
C25	C26	C21	O20	179.7°	179.7°
C26	C25	C24	H19	180.0°	179.6°
C25	C26	C21	C22	1.2°	0.5°
C26	C25	C24	C23	0.6°	0.4°
C26	C25	C24	H18	179.4°	179.7°
C26	C21	O20	C22	179.0°	179.7°
C26	C21	O20	C14	130.9°	175.0°
C21	C26	C25	C24	0.9°	0.6°
C26	C21	C22	C23	1.3°	0.2°
C26	C21	C22	H16	178.7°	179.8°
C21	C26	C25	H19	179.1°	179.8°
C21	O20	C14	C13	136.6°	77.2°
C21	O20	C14	C15	43.3°	102.8°
O20	C21	C22	C23	179.7°	180.0°
O20	C21	C22	H16	0.3°	0.0°
C14	O20	C21	C22	50.1°	5.2°
O20	C14	C13	C15	180.0°	180.0°
O20	C14	C13	C12	179.2°	180.0°
O20	C14	C15	C16	179.1°	180.0°
O20	C14	C13	H12	0.8°	0.1°
O20	C14	C15	H13	0.9°	0.0°
C25	C24	C23	H18	180.0°	179.9°
C25	C24	C23	C22	0.6°	0.1°
C25	C24	C23	H17	179.3°	179.9°
C21	C22	C23	C24	1.0°	0.0°
C21	C22	C23	H16	180.0°	180.0°
C21	C22	C23	H17	179.0°	180.0°
C1	C6	C5	C7	122.6°	120.0°
C1	C6	C5	H10	119.3°	120.0°
C1	C6	C7	H10	119.5°	120.0°
C1	C6	C7	N10	136.0°	163.7°
C1	C6	C7	O8	44.3°	16.4°
C6	C1	H1	H2	119.4°	120.0°
C6	C1	C2	H3	174.6°	60.0°
C6	C1	C2	H4	66.3°	180.0°
C1	C6	C5	H8	176.6°	180.0°
C1	C6	C5	H9	63.8°	60.1°
C14	C13	C12	H12	180.0°	179.9°
C14	C13	C12	C17	179.8°	180.0°
C14	C13	C12	C11	0.3°	0.0°
C13	C14	C15	C16	0.9°	0.0°
C13	C14	C15	H13	179.1°	180.0°
C12	C13	C14	C15	0.8°	0.0°
C13	C12	C17	O18	33.0°	174.6°
C13	C12	C17	C11	179.5°	180.0°
C13	C12	C17	O19	146.6°	5.4°
C13	C12	C11	C16	0.1°	0.0°
C13	C12	C11	N10	179.4°	179.7°
C14	C15	C16	H13	180.0°	180.0°
C14	C15	C16	C11	0.5°	0.0°
C15	C14	C13	H12	179.3°	179.9°
C14	C15	C16	H14	179.5°	179.7°
C5	C6	C7	H10	118.0°	120.0°
C5	C6	C7	N10	101.5°	76.3°
C5	C6	C7	O8	78.1°	103.6°
C5	C6	C1	H1	65.3°	60.0°
C5	C6	C1	H2	175.1°	180.0°
C6	C5	C4	H6	63.6°	60.0°
C6	C5	C4	H7	177.2°	179.9°
C6	C5	H8	H9	119.4°	120.0°
C6	C7	N10	C11	0.1°	174.5°
C6	C7	N10	O8	179.6°	180.0°
C6	C7	N10	C9	179.6°	5.5°
C7	C6	C1	H1	55.9°	60.0°
C7	C6	C1	H2	63.7°	60.0°
C7	C6	C5	H8	60.8°	60.0°
C7	C6	C5	H9	58.8°	59.9°
O18	C17	C12	O19	179.7°	180.0°
O18	C17	C12	C11	147.4°	5.4°
O18	C17	O19	H15	0.0°	0.0°
C17	C12	C11	C16	179.4°	180.0°
C17	C12	C11	N10	1.0°	0.3°
C17	C12	C13	H12	0.2°	0.1°
C12	C17	O19	H15	179.6°	180.0°
O19	C17	C12	C11	32.9°	174.6°
C12	C11	C16	C15	0.0°	0.0°
C12	C11	C16	N10	179.6°	179.7°
C12	C11	N10	C7	87.8°	83.2°
C12	C11	N10	C9	92.4°	96.8°
C11	C12	C13	H12	179.8°	180.0°
C12	C11	C16	H14	180.0°	179.7°
C15	C16	C11	H14	180.0°	179.7°
C15	C16	C11	N10	179.6°	179.7°
C24	C23	C22	H17	180.0°	180.0°
C24	C23	C22	H16	179.0°	180.0°
C23	C24	C25	H19	179.4°	180.0°
C22	C23	C24	H18	179.4°	180.0°
C16	C11	N10	C7	92.6°	97.1°
C16	C11	N10	C9	87.1°	82.9°
C11	C16	C15	H13	179.5°	180.0°
C11	N10	C7	C9	179.7°	180.0°
C11	N10	C7	O8	179.7°	5.6°
C11	N10	C9	C29	42.4°	55.3°
C11	N10	C9	C30	83.0°	64.6°
C11	N10	C9	H11	161.4°	175.4°
N10	C11	C16	H14	0.4°	0.0°
C7	N10	C9	C29	137.9°	124.7°
C7	N10	C9	C30	96.7°	115.4°
N10	C7	C6	H10	16.5°	43.7°
C7	N10	C9	H11	18.8°	4.6°
O8	C7	N10	C9	0.0°	174.4°
O8	C7	C6	H10	163.9°	136.4°
N10	C9	C29	C30	126.4°	120.0°
N10	C9	C29	H11	119.3°	120.0°
N10	C9	C30	H11	115.7°	120.0°
N10	C9	C29	H23	180.0°	174.3°
N10	C9	C29	H24	60.0°	54.3°
N10	C9	C29	H25	60.0°	65.7°
N10	C9	C30	H26	180.0°	54.5°
N10	C9	C30	H27	60.0°	65.5°
N10	C9	C30	H28	60.0°	174.5°
C29	C9	C30	H11	114.1°	120.0°
C9	C29	H23	H24	120.0°	120.0°
C9	C29	H23	H25	120.0°	120.0°
C9	C29	H24	H25	120.0°	120.0°
C29	C9	C30	H26	49.8°	65.5°
C29	C9	C30	H27	70.2°	174.5°
C29	C9	C30	H28	169.8°	54.5°
C30	C9	C29	H23	53.6°	65.7°
C30	C9	C29	H24	173.6°	174.3°
C30	C9	C29	H25	66.4°	54.3°
C9	C30	H26	H27	120.0°	119.9°
C9	C30	H26	H28	120.0°	120.0°
C9	C30	H27	H28	120.0°	120.0°
H1	C1	C2	H3	54.4°	180.0°
H1	C1	C2	H4	173.5°	60.0°
H1	C1	C6	H10	175.5°	180.0°
H2	C1	C2	H3	65.2°	60.0°
H2	C1	C2	H4	53.9°	60.0°
H2	C1	C6	H10	55.9°	60.0°
H3	C2	C3	H5	55.0°	180.0°
H4	C2	C3	H5	174.0°	60.0°
H5	C3	C4	H6	175.6°	180.0°
H5	C3	C4	H7	56.4°	60.0°
H5	C3	C28	H20	60.1°	60.1°
H5	C3	C28	H21	179.9°	59.9°
H5	C3	C28	H22	59.9°	179.9°
H6	C4	C5	H8	56.6°	60.0°
H6	C4	C5	H9	176.2°	180.0°
H7	C4	C5	H8	62.6°	60.0°
H7	C4	C5	H9	57.1°	60.0°
H8	C5	C6	H10	57.2°	60.0°
H9	C5	C6	H10	176.9°	180.0°
H11	C9	C29	H23	60.7°	54.2°
H11	C9	C29	H24	59.3°	65.7°
H11	C9	C29	H25	179.3°	174.3°
H11	C9	C30	H26	64.3°	174.5°
H11	C9	C30	H27	175.7°	54.5°
H11	C9	C30	H28	55.7°	65.5°
H13	C15	C16	H14	0.5°	0.4°
H16	C22	C23	H17	1.0°	0.0°
H17	C23	C24	H18	0.7°	0.0°
H18	C24	C25	H19	0.6°	0.1°
H20	C28	H21	H22	120.0°	119.9°
H23	C29	H24	H25	120.0°	120.0°
H26	C30	H27	H28	120.0°	120.0°

Release date:	2013-06-12
Definition date:	2013-03-26
Last modified:	2013-06-07
Release status:	REL
Processing site:	RCSB
Derived from:	4JJS