CF9

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O33	C31	doub	1.22Å	1.22Å
C31	O29	sing	1.35Å	1.46Å
C31	C35	sing	1.48Å	1.48Å
C45	C35	doub	1.40Å	1.39Å	Aromatic
C45	C43	sing	1.38Å	1.38Å	Aromatic
O29	C13	sing	1.36Å	1.37Å
C35	C37	sing	1.40Å	1.39Å	Aromatic
C43	C41	doub	1.38Å	1.39Å	Aromatic
C37	C39	doub	1.38Å	1.38Å	Aromatic
C13	C14	doub	1.38Å	1.40Å	Aromatic
C13	C3	sing	1.41Å	1.38Å	Aromatic
C41	C39	sing	1.38Å	1.39Å	Aromatic
C41	N48	sing	1.48Å	1.42Å
C14	C15	sing	1.39Å	1.40Å	Aromatic
N48	O50	sing	1.22Å	1.24Å
N48	O52	doub	1.22Å	1.24Å
C4	C3	doub	1.40Å	1.39Å	Aromatic
C4	C5	sing	1.37Å	1.40Å	Aromatic
C3	C2	sing	1.40Å	1.36Å	Aromatic
C15	C16	doub	1.38Å	1.37Å	Aromatic
C5	C6	doub	1.39Å	1.40Å	Aromatic
C2	C16	sing	1.39Å	1.36Å	Aromatic
C2	C1	doub	1.40Å	1.37Å	Aromatic
C16	O24	sing	1.35Å	1.42Å
C6	C1	sing	1.38Å	1.40Å	Aromatic
C1	C22	sing	1.47Å	1.40Å
O24	C22	sing	1.36Å	1.38Å
C22	O27	doub	1.22Å	1.22Å
C39	H1	sing	1.08Å	1.08Å
C37	H2	sing	1.08Å	1.08Å
C43	H3	sing	1.08Å	1.08Å
C45	H4	sing	1.08Å	1.08Å
C4	H5	sing	1.08Å	1.08Å
C5	H6	sing	1.08Å	1.08Å
C6	H7	sing	1.08Å	1.08Å
C14	H8	sing	1.08Å	1.08Å
C15	H9	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O33	C31	O29	123.2°	120.0°
O33	C31	C35	120.2°	120.0°
O29	C31	C35	116.6°	120.0°
C31	O29	C13	116.2°	116.9°
C31	C35	C45	120.6°	120.2°
C31	C35	C37	117.2°	120.1°
C35	C45	C43	118.5°	119.8°
C45	C35	C37	122.3°	119.7°
C35	C45	H4	120.7°	120.1°
C45	C43	C41	119.4°	120.1°
C45	C43	H3	120.3°	119.9°
C43	C45	H4	120.8°	120.1°
O29	C13	C14	120.8°	120.9°
O29	C13	C3	119.2°	120.9°
C35	C37	C39	119.1°	119.8°
C35	C37	H2	120.5°	120.0°
C43	C41	C39	121.9°	120.3°
C43	C41	N48	121.1°	119.8°
C41	C43	H3	120.3°	120.0°
C37	C39	C41	118.8°	120.2°
C37	C39	H1	120.6°	119.9°
C39	C37	H2	120.4°	120.2°
C14	C13	C3	120.0°	118.2°
C13	C14	C15	122.7°	123.0°
C13	C14	H8	118.6°	118.5°
C13	C3	C4	126.3°	125.8°
C13	C3	C2	115.8°	117.0°
C39	C41	N48	116.9°	119.9°
C41	C39	H1	120.6°	120.0°
C41	N48	O50	117.3°	119.9°
C41	N48	O52	122.2°	120.0°
C14	C15	C16	115.3°	120.2°
C15	C14	H8	118.7°	118.5°
C14	C15	H9	122.4°	119.9°
O50	N48	O52	120.5°	120.0°
C3	C4	C5	119.7°	119.0°
C4	C3	C2	117.9°	117.3°
C3	C4	H5	120.2°	120.4°
C4	C5	C6	121.1°	123.1°
C5	C4	H5	120.2°	120.6°
C4	C5	H6	119.4°	118.4°
C3	C2	C16	124.8°	125.5°
C3	C2	C1	124.2°	124.1°
C15	C16	C2	121.4°	116.2°
C15	C16	O24	130.9°	136.5°
C16	C15	H9	122.4°	119.9°
C5	C6	C1	118.0°	119.7°
C6	C5	H6	119.5°	118.5°
C5	C6	H7	121.0°	120.2°
C16	C2	C1	111.0°	110.4°
C2	C16	O24	107.7°	107.3°
C2	C1	C6	119.1°	116.8°
C2	C1	C22	105.2°	103.5°
C16	O24	C22	105.3°	111.0°
C6	C1	C22	135.7°	139.6°
C1	C6	H7	121.0°	120.1°
C1	C22	O24	110.7°	107.7°
C1	C22	O27	125.5°	126.2°
O24	C22	O27	123.8°	126.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O33	C31	O29	C35	179.8°	179.9°
O33	C31	C35	C45	13.4°	0.1°
O33	C31	O29	C13	155.5°	5.1°
O33	C31	C35	C37	166.5°	179.2°
O29	C31	C35	C45	166.8°	180.0°
O29	C31	C35	C37	13.3°	0.9°
C31	O29	C13	C14	101.6°	94.2°
C31	O29	C13	C3	76.7°	86.1°
C31	C35	C45	C37	179.9°	179.1°
C31	C35	C45	C43	180.0°	180.0°
C35	C31	O29	C13	24.7°	175.0°
C31	C35	C37	C39	179.8°	179.7°
C31	C35	C37	H2	0.2°	0.3°
C31	C35	C45	H4	0.0°	0.9°
C35	C45	C43	H4	180.0°	179.2°
C35	C45	C43	C41	1.4°	0.5°
C45	C35	C37	C39	0.3°	0.5°
C45	C35	C37	H2	179.6°	179.5°
C35	C45	C43	H3	178.6°	179.4°
C43	C45	C35	C37	0.1°	0.8°
C45	C43	C41	H3	180.0°	179.9°
C45	C43	C41	C39	2.9°	0.1°
C45	C43	C41	N48	172.5°	179.7°
O29	C13	C14	C3	178.3°	179.7°
O29	C13	C14	C15	179.4°	179.9°
O29	C13	C3	C4	1.4°	0.1°
O29	C13	C3	C2	178.7°	179.9°
O29	C13	C14	H8	0.6°	0.0°
C35	C37	C39	H2	180.0°	180.0°
C35	C37	C39	C41	1.8°	0.1°
C35	C37	C39	H1	178.3°	180.0°
C37	C35	C45	H4	179.9°	180.0°
C43	C41	C39	C37	3.1°	0.4°
C43	C41	C39	N48	175.6°	179.6°
C43	C41	N48	O50	142.9°	179.7°
C43	C41	N48	O52	37.3°	0.6°
C43	C41	C39	H1	176.9°	179.8°
C41	C43	C45	H4	178.6°	179.7°
C37	C39	C41	H1	180.0°	179.9°
C37	C39	C41	N48	172.5°	180.0°
C13	C14	C15	H8	180.0°	179.9°
C14	C13	C3	C4	179.8°	179.8°
C14	C13	C3	C2	0.4°	0.2°
C13	C14	C15	C16	1.2°	0.1°
C13	C14	C15	H9	178.8°	180.0°
C3	C13	C14	C15	1.1°	0.2°
C13	C3	C4	C2	179.9°	180.0°
C13	C3	C4	C5	179.8°	180.0°
C13	C3	C2	C16	0.2°	0.0°
C13	C3	C2	C1	180.0°	179.9°
C13	C3	C4	H5	0.2°	0.0°
C3	C13	C14	H8	178.9°	179.7°
C39	C41	N48	O50	32.8°	0.1°
C39	C41	N48	O52	147.0°	179.8°
C41	C39	C37	H2	178.2°	179.9°
C39	C41	C43	H3	177.0°	180.0°
C41	N48	O50	O52	179.8°	179.7°
N48	C41	C39	H1	7.4°	0.1°
N48	C41	C43	H3	7.5°	0.4°
C14	C15	C16	H9	180.0°	179.9°
C14	C15	C16	C2	0.6°	0.3°
C14	C15	C16	O24	179.7°	180.0°
C3	C4	C5	H5	180.0°	180.0°
C3	C4	C5	C6	0.2°	0.1°
C4	C3	C2	C16	179.7°	180.0°
C4	C3	C2	C1	0.1°	0.1°
C3	C4	C5	H6	179.8°	180.0°
C5	C4	C3	C2	0.1°	0.0°
C4	C5	C6	H6	180.0°	179.9°
C4	C5	C6	C1	0.1°	0.1°
C4	C5	C6	H7	179.9°	180.0°
C3	C2	C16	C15	0.1°	0.3°
C3	C2	C16	C1	179.8°	180.0°
C3	C2	C16	O24	179.7°	180.0°
C3	C2	C1	C6	0.2°	0.1°
C3	C2	C1	C22	179.6°	180.0°
C2	C3	C4	H5	179.9°	180.0°
C15	C16	C2	O24	179.8°	179.8°
C15	C16	C2	C1	179.9°	179.8°
C15	C16	O24	C22	179.7°	179.7°
C16	C15	C14	H8	178.8°	180.0°
C5	C6	C1	C2	0.1°	0.0°
C5	C6	C1	H7	180.0°	179.9°
C5	C6	C1	C22	179.2°	180.0°
C6	C5	C4	H5	179.8°	180.0°
C16	C2	C1	C6	179.6°	180.0°
C16	C2	C1	C22	0.2°	0.0°
C2	C16	O24	C22	0.0°	0.0°
C2	C16	C15	H9	179.4°	179.8°
C1	C2	C16	O24	0.1°	0.0°
C2	C1	C6	C22	179.1°	180.0°
C2	C1	C22	O24	0.3°	0.0°
C2	C1	C22	O27	179.7°	179.9°
C2	C1	C6	H7	179.9°	179.9°
C16	O24	C22	C1	0.2°	0.0°
C16	O24	C22	O27	179.6°	179.9°
O24	C16	C15	H9	0.3°	0.2°
C6	C1	C22	O24	179.5°	180.0°
C6	C1	C22	O27	1.1°	0.0°
C1	C6	C5	H6	179.9°	180.0°
C1	C22	O24	O27	179.4°	179.9°
C22	C1	C6	H7	0.8°	0.0°
H1	C39	C37	H2	1.8°	0.1°
H3	C43	C45	H4	1.4°	0.2°
H5	C4	C5	H6	0.2°	0.1°
H6	C5	C6	H7	0.1°	0.1°
H8	C14	C15	H9	1.2°	0.1°

Release date:	2013-11-06
Definition date:	2013-08-02
Last modified:	2013-11-01
Release status:	REL
Processing site:	RCSB
Derived from:	4LRR