1O0

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F30	C27	sing	1.40Å	1.36Å
F28	C3	sing	1.35Å	1.33Å
C37	C38	doub	1.39Å	1.42Å	Aromatic
C37	C36	sing	1.38Å	1.41Å	Aromatic
C38	C34	sing	1.38Å	1.41Å	Aromatic
F29	C27	sing	1.40Å	1.37Å
C36	N35	doub	1.32Å	1.37Å	Aromatic
F19	C27	sing	1.40Å	1.39Å
C27	C26	sing	1.51Å	1.54Å
C3	C2	doub	1.38Å	1.41Å	Aromatic
C3	C4	sing	1.38Å	1.40Å	Aromatic
C34	C33	doub	1.39Å	1.42Å	Aromatic
N35	C33	sing	1.33Å	1.38Å	Aromatic
C2	C1	sing	1.38Å	1.42Å	Aromatic
C33	C25	sing	1.48Å	1.47Å
C4	C5	doub	1.38Å	1.41Å	Aromatic
C26	C25	doub	1.39Å	1.47Å	Aromatic
C26	C21	sing	1.39Å	1.46Å	Aromatic
C25	C24	sing	1.40Å	1.44Å	Aromatic
C1	F31	sing	1.35Å	1.34Å
C1	C6	doub	1.38Å	1.42Å	Aromatic
O20	C21	sing	1.36Å	1.39Å
O20	C14	sing	1.36Å	1.40Å
C5	C6	sing	1.39Å	1.43Å	Aromatic
C5	F32	sing	1.35Å	1.33Å
C21	C22	doub	1.39Å	1.43Å	Aromatic
C14	C15	doub	1.39Å	1.43Å	Aromatic
C14	C13	sing	1.38Å	1.40Å	Aromatic
C15	C16	sing	1.38Å	1.42Å	Aromatic
C6	C7	sing	1.51Å	1.52Å
C13	C12	doub	1.39Å	1.44Å	Aromatic
C24	C23	doub	1.38Å	1.41Å	Aromatic
C16	C11	doub	1.39Å	1.42Å	Aromatic
C12	C11	sing	1.41Å	1.46Å	Aromatic
C12	C17	sing	1.47Å	1.50Å
O18	C17	doub	1.22Å	1.23Å
C11	N10	sing	1.38Å	1.45Å
C17	N8	sing	1.35Å	1.40Å
C22	C23	sing	1.38Å	1.40Å	Aromatic
N10	C7	sing	1.46Å	1.50Å
N10	C9	sing	1.34Å	1.40Å
N8	C9	doub	1.30Å	1.30Å
C2	H1	sing	1.08Å	1.08Å
C4	H2	sing	1.08Å	1.08Å
C7	H3	sing	1.09Å	1.10Å
C7	H4	sing	1.09Å	1.10Å
C9	H5	sing	1.08Å	1.08Å
C13	H6	sing	1.08Å	1.08Å
C15	H7	sing	1.08Å	1.08Å
C16	H8	sing	1.08Å	1.08Å
C22	H9	sing	1.08Å	1.08Å
C23	H10	sing	1.08Å	1.08Å
C24	H11	sing	1.08Å	1.08Å
C34	H12	sing	1.08Å	1.08Å
C36	H13	sing	1.08Å	1.08Å
C37	H14	sing	1.08Å	1.08Å
C38	H15	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F30	C27	F29	101.3°	109.4°
F30	C27	F19	108.0°	109.5°
F30	C27	C26	115.4°	109.5°
F28	C3	C2	119.6°	120.0°
F28	C3	C4	119.2°	120.0°
C38	C37	C36	117.8°	119.4°
C37	C38	C34	120.5°	118.5°
C38	C37	H14	121.1°	120.3°
C37	C38	H15	119.7°	120.7°
C37	C36	N35	123.1°	120.8°
C37	C36	H13	118.5°	119.6°
C36	C37	H14	121.1°	120.3°
C38	C34	C33	118.0°	119.0°
C38	C34	H12	121.0°	120.5°
C34	C38	H15	119.8°	120.7°
F29	C27	F19	105.4°	109.4°
F29	C27	C26	113.6°	109.5°
C36	N35	C33	118.1°	121.6°
N35	C36	H13	118.5°	119.6°
F19	C27	C26	112.1°	109.5°
C27	C26	C25	124.2°	120.1°
C27	C26	C21	118.7°	120.1°
C2	C3	C4	121.2°	120.0°
C3	C2	C1	119.1°	120.0°
C3	C2	H1	120.5°	120.0°
C3	C4	C5	118.9°	120.0°
C3	C4	H2	120.5°	120.0°
C34	C33	N35	122.4°	120.6°
C34	C33	C25	122.7°	119.7°
C33	C34	H12	121.0°	120.4°
N35	C33	C25	114.8°	119.7°
C2	C1	F31	118.7°	120.0°
C2	C1	C6	121.4°	120.0°
C1	C2	H1	120.5°	120.0°
C33	C25	C26	126.5°	120.1°
C33	C25	C24	114.9°	120.1°
C4	C5	C6	122.0°	120.0°
C4	C5	F32	117.9°	120.0°
C5	C4	H2	120.6°	120.0°
C25	C26	C21	117.0°	119.8°
C26	C25	C24	118.6°	119.8°
C26	C21	O20	118.9°	120.0°
C26	C21	C22	121.6°	120.0°
C25	C24	C23	122.6°	120.0°
C25	C24	H11	118.7°	120.0°
F31	C1	C6	119.8°	120.0°
C1	C6	C5	117.4°	120.0°
C1	C6	C7	121.1°	120.0°
C21	O20	C14	117.8°	118.0°
O20	C21	C22	119.5°	120.0°
O20	C14	C15	124.3°	119.8°
O20	C14	C13	116.5°	119.8°
C6	C5	F32	120.0°	120.0°
C5	C6	C7	121.5°	120.0°
C21	C22	C23	120.4°	120.2°
C21	C22	H9	119.8°	119.9°
C15	C14	C13	119.2°	120.3°
C14	C15	C16	120.8°	120.7°
C14	C15	H7	119.6°	119.7°
C14	C13	C12	119.6°	119.4°
C14	C13	H6	120.2°	120.3°
C15	C16	C11	122.4°	119.8°
C16	C15	H7	119.6°	119.7°
C15	C16	H8	118.8°	120.1°
C6	C7	N10	111.4°	109.5°
C6	C7	H3	109.0°	109.5°
C6	C7	H4	109.0°	109.5°
C13	C12	C11	122.4°	120.1°
C13	C12	C17	120.0°	122.0°
C12	C13	H6	120.2°	120.3°
C24	C23	C22	119.7°	120.2°
C24	C23	H10	120.1°	119.9°
C23	C24	H11	118.7°	120.1°
C16	C11	C12	115.6°	119.7°
C16	C11	N10	125.4°	121.9°
C11	C16	H8	118.8°	120.1°
C11	C12	C17	117.7°	117.9°
C12	C11	N10	119.0°	118.3°
C12	C17	O18	118.4°	121.0°
C12	C17	N8	119.5°	118.1°
O18	C17	N8	122.1°	120.9°
C11	N10	C7	123.6°	119.8°
C11	N10	C9	116.2°	120.5°
C17	N8	C9	119.2°	121.7°
C23	C22	H9	119.8°	119.9°
C22	C23	H10	120.2°	119.9°
C7	N10	C9	120.1°	119.7°
N10	C7	H3	109.0°	109.4°
N10	C7	H4	109.0°	109.5°
N10	C9	N8	128.5°	123.4°
N10	C9	H5	115.8°	118.3°
N8	C9	H5	115.8°	118.3°
H3	C7	H4	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F30	C27	F29	F19	112.4°	120.0°
F30	C27	F29	C26	124.4°	120.0°
F30	C27	F19	C26	128.3°	120.0°
F30	C27	C26	C25	27.5°	179.0°
F30	C27	C26	C21	152.6°	1.5°
F28	C3	C2	C4	179.8°	180.0°
F28	C3	C2	C1	180.0°	179.9°
F28	C3	C4	C5	179.9°	180.0°
F28	C3	C2	H1	0.0°	0.0°
F28	C3	C4	H2	0.1°	0.1°
C38	C37	C36	H14	180.0°	179.7°
C37	C38	C34	H15	180.0°	179.7°
C38	C37	C36	N35	0.1°	0.3°
C37	C38	C34	C33	0.1°	0.0°
C37	C38	C34	H12	179.9°	180.0°
C38	C37	C36	H13	179.9°	179.7°
C36	C37	C38	C34	0.1°	0.3°
C37	C36	N35	H13	180.0°	179.9°
C37	C36	N35	C33	0.0°	0.1°
C36	C37	C38	H15	179.9°	180.0°
C38	C34	C33	H12	180.0°	179.9°
C38	C34	C33	N35	0.1°	0.3°
C38	C34	C33	C25	179.5°	180.0°
C34	C38	C37	H14	179.9°	180.0°
F29	C27	F19	C26	124.1°	120.0°
F29	C27	C26	C25	143.9°	61.1°
F29	C27	C26	C21	36.1°	118.4°
C36	N35	C33	C34	0.0°	0.2°
C36	N35	C33	C25	179.5°	179.9°
N35	C36	C37	H14	179.9°	179.9°
F19	C27	C26	C25	96.7°	58.9°
F19	C27	C26	C21	83.2°	121.6°
C27	C26	C25	C33	0.5°	0.2°
C27	C26	C25	C21	179.9°	179.5°
C27	C26	C25	C24	179.7°	180.0°
C27	C26	C21	O20	1.1°	0.2°
C27	C26	C21	C22	179.5°	180.0°
C3	C2	C1	H1	180.0°	179.9°
C2	C3	C4	C5	0.1°	0.0°
C3	C2	C1	F31	179.9°	180.0°
C3	C2	C1	C6	0.1°	0.3°
C2	C3	C4	H2	179.9°	180.0°
C4	C3	C2	C1	0.2°	0.1°
C3	C4	C5	H2	180.0°	180.0°
C3	C4	C5	C6	0.0°	0.2°
C3	C4	C5	F32	179.9°	180.0°
C4	C3	C2	H1	179.8°	180.0°
C34	C33	N35	C25	179.5°	179.7°
C34	C33	C25	C26	71.5°	176.4°
C34	C33	C25	C24	108.2°	3.4°
C33	C34	C38	H15	179.9°	179.7°
N35	C33	C25	C26	109.0°	3.4°
N35	C33	C25	C24	71.3°	176.9°
N35	C33	C34	H12	179.9°	179.8°
C33	N35	C36	H13	180.0°	180.0°
C2	C1	F31	C6	180.0°	179.7°
C2	C1	C6	C5	0.0°	0.5°
C2	C1	C6	C7	179.4°	179.7°
C33	C25	C26	C24	179.7°	179.8°
C33	C25	C26	C21	179.4°	179.7°
C33	C25	C24	C23	179.9°	180.0°
C33	C25	C24	H11	0.1°	0.0°
C25	C33	C34	H12	0.5°	0.1°
C4	C5	C6	C1	0.0°	0.5°
C4	C5	C6	F32	179.9°	179.8°
C4	C5	C6	C7	179.3°	179.7°
C25	C26	C21	O20	178.8°	179.7°
C25	C26	C21	C22	0.6°	0.5°
C26	C25	C24	C23	0.2°	0.3°
C26	C25	C24	H11	179.9°	179.7°
C21	C26	C25	C24	0.4°	0.5°
C26	C21	O20	C22	179.4°	179.7°
C26	C21	O20	C14	103.6°	175.1°
C26	C21	C22	C23	0.3°	0.3°
C26	C21	C22	H9	179.8°	179.8°
C25	C24	C23	H11	180.0°	180.0°
C25	C24	C23	C22	0.5°	0.0°
C25	C24	C23	H10	179.5°	180.0°
F31	C1	C6	C5	180.0°	179.8°
F31	C1	C6	C7	0.7°	0.0°
F31	C1	C2	H1	0.1°	0.0°
C1	C6	C5	C7	179.3°	179.8°
C1	C6	C5	F32	179.9°	179.7°
C1	C6	C7	N10	69.4°	83.9°
C6	C1	C2	H1	179.8°	179.7°
C1	C6	C7	H3	170.3°	156.2°
C1	C6	C7	H4	50.9°	36.2°
C21	O20	C14	C15	28.6°	104.1°
C21	O20	C14	C13	151.2°	75.9°
O20	C21	C22	C23	179.1°	180.0°
O20	C21	C22	H9	0.9°	0.0°
C14	O20	C21	C22	75.8°	4.7°
O20	C14	C15	C13	179.8°	180.0°
O20	C14	C15	C16	179.3°	180.0°
O20	C14	C13	C12	179.5°	180.0°
O20	C14	C13	H6	0.5°	0.0°
O20	C14	C15	H7	0.7°	0.0°
C5	C6	C7	N10	109.9°	95.9°
C6	C5	C4	H2	180.0°	179.8°
C5	C6	C7	H3	10.4°	24.1°
C5	C6	C7	H4	129.8°	144.0°
F32	C5	C6	C7	0.8°	0.1°
F32	C5	C4	H2	0.1°	0.0°
C21	C22	C23	C24	0.3°	0.0°
C21	C22	C23	H9	180.0°	180.0°
C21	C22	C23	H10	179.7°	180.0°
C14	C15	C16	H7	180.0°	180.0°
C15	C14	C13	C12	0.3°	0.0°
C14	C15	C16	C11	0.4°	0.1°
C15	C14	C13	H6	179.7°	180.0°
C14	C15	C16	H8	179.6°	180.0°
C13	C14	C15	C16	0.4°	0.1°
C14	C13	C12	H6	180.0°	180.0°
C14	C13	C12	C11	0.2°	0.0°
C14	C13	C12	C17	179.6°	180.0°
C13	C14	C15	H7	179.6°	180.0°
C15	C16	C11	H8	180.0°	179.9°
C15	C16	C11	C12	0.2°	0.1°
C15	C16	C11	N10	179.9°	179.9°
C6	C7	N10	C11	72.2°	96.1°
C6	C7	N10	H3	120.3°	120.0°
C6	C7	N10	H4	120.3°	120.0°
C6	C7	N10	C9	102.8°	83.8°
C6	C7	H3	H4	119.1°	120.0°
C13	C12	C11	C16	0.1°	0.1°
C13	C12	C11	C17	179.5°	179.9°
C13	C12	C17	O18	0.3°	0.1°
C13	C12	C11	N10	180.0°	180.0°
C13	C12	C17	N8	179.9°	180.0°
C24	C23	C22	H10	180.0°	180.0°
C24	C23	C22	H9	179.7°	179.9°
C16	C11	C12	N10	179.9°	180.0°
C16	C11	C12	C17	179.6°	180.0°
C16	C11	N10	C7	4.4°	0.0°
C16	C11	N10	C9	179.7°	180.0°
C11	C16	C15	H7	179.6°	179.9°
C11	C12	C17	O18	179.8°	180.0°
C11	C12	C17	N8	0.3°	0.0°
C12	C11	N10	C7	175.7°	180.0°
C12	C11	N10	C9	0.5°	0.1°
C11	C12	C13	H6	179.9°	180.0°
C12	C11	C16	H8	179.8°	180.0°
C12	C17	O18	N8	179.8°	179.9°
C17	C12	C11	N10	0.5°	0.0°
C12	C17	N8	C9	0.1°	0.0°
C17	C12	C13	H6	0.4°	0.1°
O18	C17	N8	C9	179.9°	180.0°
C11	N10	C7	C9	175.1°	179.9°
C11	N10	C9	N8	0.2°	0.1°
C11	N10	C7	H3	48.0°	23.9°
C11	N10	C7	H4	167.5°	143.9°
C11	N10	C9	H5	179.8°	180.0°
N10	C11	C16	H8	0.1°	0.0°
C17	N8	C9	N10	0.1°	0.1°
C17	N8	C9	H5	179.9°	180.0°
C22	C23	C24	H11	179.5°	180.0°
C7	N10	C9	N8	175.7°	180.0°
N10	C7	H3	H4	119.1°	120.0°
C7	N10	C9	H5	4.3°	0.1°
N10	C9	N8	H5	180.0°	179.9°
C9	N10	C7	H3	136.9°	156.2°
C9	N10	C7	H4	17.4°	36.2°
H7	C15	C16	H8	0.4°	0.0°
H9	C22	C23	H10	0.3°	0.1°
H10	C23	C24	H11	0.5°	0.0°
H12	C34	C38	H15	0.1°	0.2°
H13	C36	C37	H14	0.1°	0.0°
H14	C37	C38	H15	0.1°	0.2°

Release date:	2013-07-03
Definition date:	2013-04-08
Last modified:	2013-06-28
Release status:	REL
Processing site:	RCSB
Derived from:	4JU2