PJC

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	C5	sing	0.00Å	1.53Å
C5	C10	doub	0.00Å	1.41Å	Aromatic
C5	C6	sing	0.00Å	1.42Å	Aromatic
C27	C6	sing	0.00Å	1.52Å
C6	N7	doub	0.00Å	1.35Å	Aromatic
N9	C8	doub	0.00Å	1.36Å	Aromatic
N7	C8	sing	0.00Å	1.36Å	Aromatic
C8	N12	sing	0.00Å	1.37Å
C10	N9	sing	0.00Å	1.34Å	Aromatic
C10	H10	sing	0.00Å	1.08Å
N12	C23	sing	0.00Å	1.47Å
N12	C13	sing	0.00Å	1.47Å
C13	C16	sing	0.00Å	1.56Å
C13	H13	sing	0.00Å	1.10Å
C13	H13A	sing	0.00Å	1.10Å
C23	C20	sing	0.00Å	1.56Å
C20	C19	sing	0.00Å	1.52Å
C20	H20	sing	0.00Å	1.10Å
C20	H20A	sing	0.00Å	1.10Å
C29	C28	sing	0.00Å	1.48Å
C27	C28	doub	0.00Å	1.35Å
C28	C35	sing	0.00Å	1.49Å
F1	C2	sing	0.00Å	1.36Å
F3	C2	sing	0.00Å	1.35Å
F4	C2	sing	0.00Å	1.36Å
C16	C19	sing	0.00Å	1.52Å
C16	H16	sing	0.00Å	1.10Å
C16	H16A	sing	0.00Å	1.10Å
C19	O26	doub	0.00Å	1.21Å
C23	H23	sing	0.00Å	1.10Å
C23	H23A	sing	0.00Å	1.10Å
C32	C27	sing	0.00Å	1.46Å
N30	C29	sing	0.00Å	1.34Å
C29	O34	doub	0.00Å	1.22Å
N30	C32	sing	0.00Å	1.34Å
N30	HN30	sing	0.00Å	1.00Å
O33	C32	doub	0.00Å	1.22Å
C35	C41	sing	0.00Å	1.51Å
C35	C36	doub	0.00Å	1.35Å
C36	N38	sing	0.00Å	1.31Å
C36	H36	sing	0.00Å	1.08Å
C40	N38	sing	0.00Å	1.34Å
C41	C40	doub	0.00Å	1.40Å	Aromatic
C40	C48	sing	0.00Å	1.41Å	Aromatic
C42	C41	sing	0.00Å	1.40Å	Aromatic
C42	C44	doub	0.00Å	1.41Å	Aromatic
C42	H42	sing	0.00Å	1.08Å
C44	C46	sing	0.00Å	1.42Å	Aromatic
C44	H44	sing	0.00Å	1.08Å
C46	C48	doub	0.00Å	1.41Å	Aromatic
C46	H46	sing	0.00Å	1.08Å
C48	H48	sing	0.00Å	1.08Å
N38	HN38	sing	0.00Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C5	C10	116.0°	90.0°
C2	C5	C6	125.7°	90.0°
C5	C2	F1	112.2°	90.0°
C5	C2	F3	111.6°	90.0°
C5	C2	F4	107.2°	90.0°
C10	C5	C6	117.8°	90.0°
C5	C10	N9	121.0°	90.0°
C5	C10	H10	119.5°	90.0°
C5	C6	C27	127.3°	90.0°
C5	C6	N7	117.2°	90.0°
C27	C6	N7	115.3°	90.0°
C6	C27	C28	128.1°	90.0°
C6	C27	C32	124.8°	90.0°
C6	N7	C8	124.5°	90.0°
N9	C8	N7	118.1°	90.0°
N9	C8	N12	121.7°	90.0°
C8	N9	C10	121.0°	90.0°
N7	C8	N12	119.3°	90.0°
C8	N12	C23	121.8°	90.0°
C8	N12	C13	121.3°	90.0°
N9	C10	H10	119.5°	90.0°
C23	N12	C13	115.9°	90.0°
N12	C23	C20	105.3°	90.0°
N12	C23	H23	110.9°	90.0°
N12	C23	H23A	110.9°	90.0°
N12	C13	C16	104.9°	90.0°
N12	C13	H13	111.0°	90.0°
N12	C13	H13A	111.1°	90.0°
C16	C13	H13	111.0°	90.0°
C16	C13	H13A	111.0°	90.0°
C13	C16	C19	110.7°	90.0°
C13	C16	H16	109.1°	90.0°
C13	C16	H16A	109.1°	90.0°
H13	C13	H13A	107.9°	90.0°
C23	C20	C19	110.3°	90.0°
C23	C20	H20	109.2°	90.0°
C23	C20	H20A	109.2°	90.0°
C20	C23	H23	110.9°	90.0°
C20	C23	H23A	110.9°	90.0°
C19	C20	H20	109.2°	90.0°
C19	C20	H20A	109.2°	90.0°
C20	C19	C16	122.2°	90.0°
C20	C19	O26	119.2°	90.0°
H20	C20	H20A	109.8°	90.0°
C29	C28	C27	104.9°	90.0°
C29	C28	C35	123.6°	90.0°
C28	C29	N30	110.6°	90.0°
C28	C29	O34	124.6°	90.0°
C27	C28	C35	130.5°	90.0°
C28	C27	C32	106.9°	90.0°
C28	C35	C41	129.5°	90.0°
C28	C35	C36	124.9°	90.0°
F1	C2	F3	110.0°	90.0°
F1	C2	F4	110.2°	90.0°
F3	C2	F4	105.4°	90.0°
C19	C16	H16	109.1°	90.0°
C19	C16	H16A	109.0°	90.0°
C16	C19	O26	118.6°	90.0°
H16	C16	H16A	109.9°	90.0°
H23	C23	H23A	108.0°	90.0°
C27	C32	N30	110.2°	90.0°
C27	C32	O33	123.5°	90.0°
N30	C29	O34	124.8°	90.0°
C29	N30	C32	107.1°	90.0°
C29	N30	HN30	126.5°	90.0°
C32	N30	HN30	126.4°	90.0°
N30	C32	O33	126.3°	90.0°
C41	C35	C36	105.5°	90.0°
C35	C41	C40	102.8°	90.0°
C35	C41	C42	136.5°	90.0°
C35	C36	N38	111.0°	90.0°
C35	C36	H36	124.5°	90.0°
N38	C36	H36	124.5°	90.0°
C36	N38	C40	111.2°	90.0°
C36	N38	HN38	124.4°	90.0°
N38	C40	C41	109.3°	90.0°
N38	C40	C48	127.4°	90.0°
C40	N38	HN38	124.4°	90.0°
C41	C40	C48	123.3°	90.0°
C40	C41	C42	120.6°	90.0°
C40	C48	C46	116.3°	90.0°
C40	C48	H48	121.9°	90.0°
C41	C42	C44	117.0°	90.0°
C41	C42	H42	121.5°	90.0°
C44	C42	H42	121.5°	90.0°
C42	C44	C46	122.0°	90.0°
C42	C44	H44	119.0°	90.0°
C46	C44	H44	119.0°	90.0°
C44	C46	C48	120.7°	90.0°
C44	C46	H46	119.7°	90.0°
C48	C46	H46	119.6°	90.0°
C46	C48	H48	121.9°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C5	C10	C6	172.9°	90.0°
C2	C5	C6	C27	8.2°	90.0°
C2	C5	C6	N7	177.0°	90.0°
C2	C5	C10	N9	174.6°	90.0°
C2	C5	C10	H10	5.3°	90.0°
C5	C2	F1	F3	124.8°	90.0°
C5	C2	F1	F4	119.4°	90.0°
C5	C2	F3	F4	116.0°	90.0°
C10	C5	C6	C27	179.7°	90.0°
C10	C5	C6	N7	4.9°	90.0°
C5	C10	N9	C8	4.3°	90.0°
C5	C10	N9	H10	180.0°	90.0°
C10	C5	C2	F1	84.0°	90.0°
C10	C5	C2	F3	152.1°	90.0°
C10	C5	C2	F4	37.2°	90.0°
C5	C6	C27	N7	174.9°	90.0°
C5	C6	N7	C8	2.3°	90.0°
C6	C5	C10	N9	1.8°	90.0°
C6	C5	C10	H10	178.2°	90.0°
C5	C6	C27	C28	124.2°	90.0°
C6	C5	C2	F1	103.8°	90.0°
C6	C5	C2	F3	20.1°	90.0°
C6	C5	C2	F4	135.0°	90.0°
C5	C6	C27	C32	51.1°	90.0°
C27	C6	N7	C8	177.7°	90.0°
C6	C27	C28	C29	178.5°	90.0°
C6	C27	C28	C32	176.0°	90.0°
C6	C27	C28	C35	10.1°	90.0°
C6	C27	C32	N30	179.8°	90.0°
C6	C27	C32	O33	1.0°	90.0°
C6	N7	C8	N9	3.7°	90.0°
C6	N7	C8	N12	173.1°	90.0°
N7	C6	C27	C28	60.9°	90.0°
N7	C6	C27	C32	123.8°	90.0°
N9	C8	N7	N12	169.4°	90.0°
C8	N9	C10	H10	175.7°	90.0°
N9	C8	N12	C23	8.6°	90.0°
N9	C8	N12	C13	176.8°	90.0°
N7	C8	N9	C10	7.0°	90.0°
N7	C8	N12	C23	160.5°	90.0°
N7	C8	N12	C13	7.7°	90.0°
N12	C8	N9	C10	176.1°	90.0°
C8	N12	C23	C13	168.8°	90.0°
C8	N12	C13	C16	97.8°	90.0°
C8	N12	C13	H13	22.2°	90.0°
C8	N12	C13	H13A	142.2°	90.0°
C8	N12	C23	C20	97.6°	90.0°
C8	N12	C23	H23	142.4°	90.0°
C8	N12	C23	H23A	22.4°	90.0°
C23	N12	C13	C16	71.1°	90.0°
C23	N12	C13	H13	168.9°	90.0°
C23	N12	C13	H13A	48.9°	90.0°
N12	C23	C20	H23	120.0°	90.0°
N12	C23	C20	H23A	120.0°	90.0°
N12	C23	C20	C19	47.0°	90.0°
N12	C23	C20	H20	167.0°	90.0°
N12	C23	C20	H20A	73.0°	90.0°
N12	C23	H23	H23A	121.7°	90.0°
N12	C13	C16	H13	120.0°	90.0°
N12	C13	C16	H13A	120.0°	90.0°
N12	C13	H13	H13A	121.9°	90.0°
C13	N12	C23	C20	71.2°	90.0°
N12	C13	C16	C19	47.2°	90.0°
N12	C13	C16	H16	72.7°	90.0°
N12	C13	C16	H16A	167.2°	90.0°
C13	N12	C23	H23	48.8°	90.0°
C13	N12	C23	H23A	168.8°	90.0°
C16	C13	H13	H13A	121.8°	90.0°
C13	C16	C19	C20	37.1°	90.0°
C13	C16	C19	H16	120.0°	90.0°
C13	C16	C19	H16A	120.0°	90.0°
C13	C16	H16	H16A	119.5°	90.0°
C13	C16	C19	O26	142.2°	90.0°
H13	C13	C16	C19	167.2°	90.0°
H13	C13	C16	H16	47.2°	90.0°
H13	C13	C16	H16A	72.8°	90.0°
H13A	C13	C16	C19	72.8°	90.0°
H13A	C13	C16	H16	167.2°	90.0°
H13A	C13	C16	H16A	47.2°	90.0°
C23	C20	C19	H20	120.0°	90.0°
C23	C20	C19	H20A	120.0°	90.0°
C23	C20	H20	H20A	119.6°	90.0°
C23	C20	C19	C16	36.9°	90.0°
C23	C20	C19	O26	142.4°	90.0°
C20	C23	H23	H23A	121.7°	90.0°
C19	C20	H20	H20A	119.7°	90.0°
C20	C19	C16	O26	179.3°	90.0°
C20	C19	C16	H16	82.9°	90.0°
C20	C19	C16	H16A	157.1°	90.0°
C19	C20	C23	H23	73.0°	90.0°
C19	C20	C23	H23A	167.0°	90.0°
H20	C20	C19	C16	156.9°	90.0°
H20	C20	C19	O26	22.4°	90.0°
H20	C20	C23	H23	47.0°	90.0°
H20	C20	C23	H23A	73.0°	90.0°
H20A	C20	C19	C16	83.1°	90.0°
H20A	C20	C19	O26	97.6°	90.0°
H20A	C20	C23	H23	167.0°	90.0°
H20A	C20	C23	H23A	47.0°	90.0°
C29	C28	C27	C35	168.4°	90.0°
C29	C28	C27	C32	5.5°	90.0°
C28	C29	N30	O34	177.7°	90.0°
C28	C29	N30	C32	3.1°	90.0°
C28	C29	N30	HN30	176.9°	90.0°
C29	C28	C35	C41	158.3°	90.0°
C29	C28	C35	C36	18.9°	90.0°
C27	C28	C29	N30	5.6°	90.0°
C27	C28	C29	O34	176.7°	90.0°
C28	C27	C32	N30	4.1°	90.0°
C28	C27	C32	O33	177.1°	90.0°
C27	C28	C35	C41	35.2°	90.0°
C27	C28	C35	C36	147.6°	90.0°
C35	C28	C27	C32	173.9°	90.0°
C35	C28	C29	N30	175.0°	90.0°
C35	C28	C29	O34	7.2°	90.0°
C28	C35	C41	C36	177.7°	90.0°
C28	C35	C36	N38	179.2°	90.0°
C28	C35	C36	H36	0.9°	90.0°
C28	C35	C41	C40	179.5°	90.0°
C28	C35	C41	C42	0.9°	90.0°
F1	C2	F3	F4	118.8°	90.0°
C19	C16	H16	H16A	119.5°	90.0°
H16	C16	C19	O26	97.8°	90.0°
H16A	C16	C19	O26	22.2°	90.0°
C27	C32	N30	C29	0.5°	90.0°
C27	C32	N30	O33	178.8°	90.0°
C27	C32	N30	HN30	179.5°	90.0°
C29	N30	C32	HN30	180.0°	90.0°
C29	N30	C32	O33	179.3°	90.0°
O34	C29	N30	C32	179.2°	90.0°
O34	C29	N30	HN30	0.8°	90.0°
HN30	N30	C32	O33	0.7°	90.0°
C41	C35	C36	N38	3.0°	90.0°
C41	C35	C36	H36	177.0°	90.0°
C35	C41	C40	N38	1.8°	90.0°
C35	C41	C40	C42	179.7°	90.0°
C35	C41	C40	C48	177.9°	90.0°
C35	C41	C42	C44	177.2°	90.0°
C35	C41	C42	H42	2.7°	90.0°
C35	C36	N38	H36	180.0°	90.0°
C35	C36	N38	C40	2.0°	90.0°
C36	C35	C41	C40	2.8°	90.0°
C36	C35	C41	C42	176.8°	90.0°
C35	C36	N38	HN38	178.0°	90.0°
C36	N38	C40	HN38	180.0°	90.0°
C36	N38	C40	C41	0.0°	90.0°
C36	N38	C40	C48	179.6°	90.0°
H36	C36	N38	C40	178.0°	90.0°
H36	C36	N38	HN38	2.0°	90.0°
N38	C40	C41	C48	179.7°	90.0°
N38	C40	C41	C42	178.0°	90.0°
N38	C40	C48	C46	179.4°	90.0°
N38	C40	C48	H48	0.7°	90.0°
C40	C41	C42	C44	3.2°	90.0°
C40	C41	C42	H42	176.9°	90.0°
C41	C40	C48	C46	0.3°	90.0°
C41	C40	C48	H48	179.7°	90.0°
C41	C40	N38	HN38	180.0°	90.0°
C48	C40	C41	C42	2.4°	90.0°
C40	C48	C46	C44	1.9°	90.0°
C40	C48	C46	H48	180.0°	90.0°
C40	C48	C46	H46	178.1°	90.0°
C48	C40	N38	HN38	0.4°	90.0°
C41	C42	C44	H42	180.0°	90.0°
C41	C42	C44	C46	1.5°	90.0°
C41	C42	C44	H44	178.5°	90.0°
C42	C44	C46	H44	180.0°	90.0°
C42	C44	C46	C48	1.1°	90.0°
C42	C44	C46	H46	178.9°	90.0°
H42	C42	C44	C46	178.5°	90.0°
H42	C42	C44	H44	1.5°	90.0°
C44	C46	C48	H46	180.0°	90.0°
C44	C46	C48	H48	178.1°	90.0°
H44	C44	C46	C48	178.9°	90.0°
H44	C44	C46	H46	1.1°	90.0°
H46	C46	C48	H48	2.0°	90.0°

Definition date:	2010-11-10
Last modified:	2012-01-05
Release status:	REL
Processing site:	RCSB
Derived from:	3PJC