PRD_000654

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	O1	doub	1.22Å	1.21Å
C1	O2	sing	1.35Å	1.30Å
O2	C2	sing	1.45Å	1.49Å
C2	C3	sing	1.51Å	1.58Å
C2	H21	sing	1.09Å	1.10Å
C2	H22	sing	1.09Å	1.10Å
C3	C4	doub	1.38Å	1.37Å	Aromatic
C3	C8	sing	1.38Å	1.38Å	Aromatic
C4	C5	sing	1.38Å	1.40Å	Aromatic
C4	H41	sing	1.08Å	1.08Å
C5	C6	doub	1.38Å	1.35Å	Aromatic
C5	H51	sing	1.08Å	1.08Å
C6	C7	sing	1.38Å	1.36Å	Aromatic
C6	H61	sing	1.08Å	1.08Å
C7	C8	doub	1.38Å	1.40Å	Aromatic
C7	H71	sing	1.08Å	1.08Å
C8	H81	sing	1.08Å	1.08Å
N	C	sing	1.46Å	1.39Å
N	HN2	sing	0.97Å	1.00Å
C	P	sing	1.82Å	1.73Å
C	H1	sing	1.09Å	1.10Å
C	H2	sing	1.09Å	1.10Å
P	O11	doub	1.48Å	1.52Å
P	O21	sing	1.61Å	1.46Å
O21	HO2	sing	0.97Å	0.95Å
N1	CA	sing	1.47Å	1.45Å
N1	H	sing	1.01Å	1.00Å
CA	C9	sing	1.51Å	1.53Å
CA	CB	sing	1.53Å	1.55Å
CA	HA	sing	1.09Å	1.10Å
C9	O	doub	1.21Å	1.23Å
CB	CG	sing	1.53Å	1.52Å
CB	HB2	sing	1.09Å	1.10Å
CB	HB3	sing	1.09Å	1.10Å
CG	CD1	sing	1.53Å	1.54Å
CG	CD2	sing	1.53Å	1.54Å
CG	HG	sing	1.09Å	1.10Å
CD1	HD11	sing	1.09Å	1.10Å
CD1	HD12	sing	1.09Å	1.10Å
CD1	HD13	sing	1.09Å	1.10Å
CD2	HD21	sing	1.09Å	1.10Å
CD2	HD22	sing	1.09Å	1.10Å
CD2	HD23	sing	1.09Å	1.10Å
N2	CA1	sing	1.47Å	1.46Å
N2	H3	sing	0.97Å	1.00Å
CA1	CC	sing	1.51Å	1.51Å
CA1	CB1	sing	1.53Å	1.57Å
CA1	HA1	sing	1.09Å	1.10Å
CC	O3	doub	1.21Å	1.26Å
CC	OXT	sing	1.34Å	1.27Å
CB1	CG1	sing	1.53Å	1.50Å
CB1	HB21	sing	1.09Å	1.10Å
CB1	HB31	sing	1.09Å	1.10Å
CG1	CD11	sing	1.53Å	1.51Å
CG1	CD21	sing	1.53Å	1.52Å
CG1	HG1	sing	1.09Å	1.10Å
CD11	HD14	sing	1.09Å	1.10Å
CD11	HD15	sing	1.09Å	1.10Å
CD11	HD16	sing	1.09Å	1.10Å
CD21	HD24	sing	1.09Å	1.10Å
CD21	HD25	sing	1.09Å	1.10Å
CD21	HD26	sing	1.09Å	1.10Å
OXT	HXT	sing	0.97Å	0.95Å
C1	N	sing	1.35Å	1.31Å
P	N1	sing	1.68Å	1.66Å
C9	N2	sing	1.35Å	1.31Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	O2	123.3°	120.0°
O1	C1	N	128.7°	120.0°
C1	O2	C2	122.7°	117.0°
O2	C1	N	108.0°	120.0°
O2	C2	C3	112.6°	109.5°
O2	C2	H21	108.4°	109.5°
O2	C2	H22	107.7°	109.5°
C3	C2	H21	108.4°	109.4°
C3	C2	H22	107.7°	109.5°
C2	C3	C4	118.8°	120.0°
C2	C3	C8	123.6°	120.0°
H21	C2	H22	111.9°	109.5°
C4	C3	C8	117.6°	120.0°
C3	C4	C5	123.0°	120.0°
C3	C4	H41	118.5°	120.0°
C3	C8	C7	119.0°	120.0°
C3	C8	H81	120.5°	120.0°
C5	C4	H41	118.5°	120.0°
C4	C5	C6	118.5°	120.0°
C4	C5	H51	120.7°	120.0°
C6	C5	H51	120.7°	120.0°
C5	C6	C7	120.1°	120.0°
C5	C6	H61	120.0°	120.0°
C7	C6	H61	120.0°	120.0°
C6	C7	C8	121.7°	120.0°
C6	C7	H71	119.1°	120.0°
C8	C7	H71	119.1°	120.0°
C7	C8	H81	120.5°	120.0°
C	N	HN2	120.4°	120.0°
N	C	P	101.2°	109.5°
N	C	H1	112.3°	109.5°
N	C	H2	114.0°	109.5°
C	N	C1	119.2°	120.0°
HN2	N	C1	120.4°	120.0°
P	C	H1	112.3°	109.4°
P	C	H2	114.1°	109.4°
C	P	O11	116.5°	109.5°
C	P	O21	116.3°	109.4°
C	P	N1	99.6°	109.5°
H1	C	H2	103.3°	109.4°
O11	P	O21	110.8°	109.4°
O11	P	N1	106.9°	109.5°
P	O21	HO2	109.5°	114.0°
O21	P	N1	105.0°	109.5°
CA	N1	H	103.6°	111.0°
N1	CA	C9	114.9°	109.4°
N1	CA	CB	112.9°	109.5°
N1	CA	HA	102.9°	109.5°
CA	N1	P	128.5°	111.0°
H	N1	P	103.5°	111.0°
C9	CA	CB	109.0°	109.4°
C9	CA	HA	107.3°	109.5°
CA	C9	O	121.2°	120.0°
CA	C9	N2	115.7°	120.0°
CB	CA	HA	109.5°	109.5°
CA	CB	CG	111.8°	109.4°
CA	CB	HB2	108.7°	109.5°
CA	CB	HB3	108.2°	109.5°
O	C9	N2	123.1°	120.0°
CG	CB	HB2	108.7°	109.5°
CG	CB	HB3	108.1°	109.4°
CB	CG	CD1	109.3°	109.5°
CB	CG	CD2	107.6°	109.5°
CB	CG	HG	111.2°	109.5°
HB2	CB	HB3	111.4°	109.5°
CD1	CG	CD2	110.6°	109.5°
CD1	CG	HG	108.3°	109.4°
CG	CD1	HD11	109.5°	109.4°
CG	CD1	HD12	109.5°	109.5°
CG	CD1	HD13	109.5°	109.5°
CD2	CG	HG	109.9°	109.5°
CG	CD2	HD21	109.5°	109.4°
CG	CD2	HD22	109.4°	109.5°
CG	CD2	HD23	109.4°	109.5°
HD11	CD1	HD12	109.5°	109.5°
HD11	CD1	HD13	109.4°	109.5°
HD12	CD1	HD13	109.5°	109.5°
HD21	CD2	HD22	109.5°	109.4°
HD21	CD2	HD23	109.4°	109.5°
HD22	CD2	HD23	109.6°	109.5°
CA1	N2	H3	118.0°	120.0°
N2	CA1	CC	112.2°	109.5°
N2	CA1	CB1	113.1°	109.5°
N2	CA1	HA1	107.6°	109.5°
CA1	N2	C9	124.0°	120.0°
H3	N2	C9	118.0°	120.0°
CC	CA1	CB1	116.0°	109.5°
CC	CA1	HA1	103.9°	109.5°
CA1	CC	O3	120.1°	120.0°
CA1	CC	OXT	121.2°	120.0°
CB1	CA1	HA1	102.8°	109.4°
CA1	CB1	CG1	115.9°	109.5°
CA1	CB1	HB21	107.4°	109.4°
CA1	CB1	HB31	105.9°	109.5°
O3	CC	OXT	118.5°	120.0°
CC	OXT	HXT	109.5°	117.0°
CG1	CB1	HB21	107.4°	109.5°
CG1	CB1	HB31	105.9°	109.5°
CB1	CG1	CD11	110.7°	109.5°
CB1	CG1	CD21	109.0°	109.5°
CB1	CG1	HG1	107.7°	109.5°
HB21	CB1	HB31	114.6°	109.5°
CD11	CG1	CD21	105.2°	109.4°
CD11	CG1	HG1	111.3°	109.5°
CG1	CD11	HD14	109.5°	109.4°
CG1	CD11	HD15	109.5°	109.5°
CG1	CD11	HD16	109.5°	109.5°
CD21	CG1	HG1	113.0°	109.4°
CG1	CD21	HD24	109.5°	109.4°
CG1	CD21	HD25	109.5°	109.5°
CG1	CD21	HD26	109.5°	109.5°
HD14	CD11	HD15	109.5°	109.5°
HD14	CD11	HD16	109.4°	109.4°
HD15	CD11	HD16	109.5°	109.5°
HD24	CD21	HD25	109.5°	109.4°
HD24	CD21	HD26	109.5°	109.5°
HD25	CD21	HD26	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	O2	N	179.5°	179.8°
O1	C1	O2	C2	2.7°	0.1°
O1	C1	N	C	2.6°	0.0°
O1	C1	N	HN2	177.4°	180.0°
C1	O2	C2	C3	126.6°	180.0°
C1	O2	C2	H21	113.4°	60.1°
C1	O2	C2	H22	8.0°	60.0°
O2	C1	N	C	176.9°	179.8°
O2	C1	N	HN2	3.1°	0.2°
O2	C2	C3	H21	120.0°	120.0°
O2	C2	C3	H22	118.7°	120.1°
O2	C2	H21	H22	118.7°	120.1°
O2	C2	C3	C4	57.6°	90.0°
O2	C2	C3	C8	121.8°	90.3°
C2	O2	C1	N	176.9°	179.7°
C3	C2	H21	H22	118.7°	120.0°
C2	C3	C4	C8	179.5°	179.7°
C2	C3	C4	C5	179.0°	180.0°
C2	C3	C4	H41	1.0°	0.0°
C2	C3	C8	C7	179.0°	179.8°
C2	C3	C8	H81	1.0°	0.0°
H21	C2	C3	C4	177.6°	30.0°
H21	C2	C3	C8	1.8°	149.7°
H22	C2	C3	C4	61.0°	150.0°
H22	C2	C3	C8	119.5°	29.8°
C3	C4	C5	H41	180.0°	180.0°
C3	C4	C5	C6	1.9°	0.0°
C3	C4	C5	H51	178.1°	179.9°
C4	C3	C8	C7	0.5°	0.5°
C4	C3	C8	H81	179.5°	179.7°
C8	C3	C4	C5	1.5°	0.3°
C8	C3	C4	H41	178.5°	179.7°
C3	C8	C7	C6	2.2°	0.5°
C3	C8	C7	H81	180.0°	179.8°
C3	C8	C7	H71	177.8°	179.7°
C4	C5	C6	H51	180.0°	180.0°
C4	C5	C6	C7	0.2°	0.0°
C4	C5	C6	H61	179.8°	179.9°
H41	C4	C5	C6	178.1°	180.0°
H41	C4	C5	H51	1.9°	0.1°
C5	C6	C7	H61	180.0°	179.9°
C5	C6	C7	C8	1.8°	0.2°
C5	C6	C7	H71	178.2°	179.9°
H51	C5	C6	C7	179.8°	180.0°
H51	C5	C6	H61	0.2°	0.1°
C6	C7	C8	H71	180.0°	179.9°
C6	C7	C8	H81	177.8°	179.8°
H61	C6	C7	C8	178.2°	179.9°
H61	C6	C7	H71	1.8°	0.0°
H71	C7	C8	H81	2.2°	0.1°
C	N	HN2	C1	180.0°	180.0°
N	C	P	H1	120.0°	120.0°
N	C	P	H2	122.9°	120.0°
N	C	H1	H2	123.3°	120.0°
N	C	P	O11	46.7°	60.0°
N	C	P	O21	86.9°	60.0°
N	C	P	N1	161.0°	180.0°
HN2	N	C	P	33.8°	85.0°
HN2	N	C	H1	86.1°	35.0°
HN2	N	C	H2	156.8°	155.0°
P	C	H1	H2	123.4°	119.9°
C	P	O11	O21	136.0°	119.9°
C	P	O11	N1	110.2°	120.1°
C	P	O21	N1	109.0°	120.0°
C	P	O21	HO2	50.4°	60.1°
C	P	N1	CA	137.1°	175.0°
C	P	N1	H	17.2°	51.1°
P	C	N	C1	146.2°	95.0°
H1	C	P	O11	73.3°	60.1°
H1	C	P	O21	153.1°	180.0°
H1	C	N	C1	93.8°	145.0°
H1	C	P	N1	41.0°	60.0°
H2	C	P	O11	169.6°	180.0°
H2	C	P	O21	36.0°	60.1°
H2	C	N	C1	23.2°	25.0°
H2	C	P	N1	76.0°	60.0°
O11	P	O21	N1	115.0°	120.0°
O11	P	O21	HO2	85.6°	180.0°
O11	P	N1	CA	101.3°	65.0°
O11	P	N1	H	138.8°	171.1°
O21	P	N1	CA	16.4°	55.0°
O21	P	N1	H	103.6°	68.9°
HO2	O21	P	N1	159.4°	60.0°
CA	N1	H	P	135.8°	123.9°
N1	CA	C9	CB	127.9°	120.0°
N1	CA	C9	HA	113.7°	120.1°
N1	CA	CB	HA	114.0°	120.1°
N1	CA	C9	O	141.2°	0.1°
N1	CA	CB	CG	174.0°	64.1°
N1	CA	CB	HB2	54.0°	55.8°
N1	CA	CB	HB3	67.0°	175.9°
N1	CA	C9	N2	39.3°	180.0°
H	N1	CA	C9	45.8°	28.1°
H	N1	CA	CB	80.1°	91.8°
H	N1	CA	HA	162.0°	148.1°
C9	CA	CB	HA	117.1°	120.0°
CA	C9	O	N2	179.5°	179.9°
C9	CA	CB	CG	57.0°	175.9°
C9	CA	CB	HB2	177.0°	64.1°
C9	CA	CB	HB3	61.9°	56.0°
CA	C9	N2	CA1	178.8°	180.0°
CA	C9	N2	H3	1.2°	0.1°
C9	CA	N1	P	74.2°	95.8°
CB	CA	C9	O	91.0°	120.0°
CA	CB	CG	HB2	120.0°	120.0°
CA	CB	CG	HB3	119.0°	120.0°
CA	CB	HB2	HB3	119.1°	120.1°
CA	CB	CG	CD1	67.2°	174.2°
CA	CB	CG	CD2	172.7°	65.7°
CA	CB	CG	HG	52.2°	54.3°
CB	CA	N1	P	160.0°	144.2°
CB	CA	C9	N2	88.5°	60.1°
HA	CA	C9	O	27.5°	120.0°
HA	CA	CB	CG	60.1°	55.9°
HA	CA	CB	HB2	59.9°	175.9°
HA	CA	CB	HB3	179.0°	64.0°
HA	CA	N1	P	42.1°	24.2°
HA	CA	C9	N2	153.0°	59.9°
O	C9	N2	CA1	0.7°	0.1°
O	C9	N2	H3	179.3°	180.0°
CG	CB	HB2	HB3	119.0°	120.0°
CB	CG	CD1	CD2	118.3°	120.0°
CB	CG	CD1	HG	121.2°	120.0°
CB	CG	CD2	HG	121.2°	120.0°
CB	CG	CD1	HD11	126.3°	60.0°
CB	CG	CD1	HD12	113.7°	180.0°
CB	CG	CD1	HD13	6.4°	59.9°
CB	CG	CD2	HD21	174.5°	60.0°
CB	CG	CD2	HD22	54.5°	180.0°
CB	CG	CD2	HD23	65.5°	60.0°
HB2	CB	CG	CD1	52.8°	54.3°
HB2	CB	CG	CD2	67.3°	174.3°
HB2	CB	CG	HG	172.2°	65.7°
HB3	CB	CG	CD1	173.8°	65.8°
HB3	CB	CG	CD2	53.7°	54.2°
HB3	CB	CG	HG	66.8°	174.3°
CD1	CG	CD2	HG	119.5°	120.0°
CG	CD1	HD11	HD12	120.0°	120.0°
CG	CD1	HD11	HD13	120.0°	120.0°
CG	CD1	HD12	HD13	120.0°	120.0°
CD1	CG	CD2	HD21	55.3°	180.0°
CD1	CG	CD2	HD22	64.7°	60.0°
CD1	CG	CD2	HD23	175.2°	60.1°
CD2	CG	CD1	HD11	8.1°	60.0°
CD2	CG	CD1	HD12	128.1°	60.0°
CD2	CG	CD1	HD13	111.9°	180.0°
CG	CD2	HD21	HD22	120.0°	120.0°
CG	CD2	HD21	HD23	119.9°	120.0°
CG	CD2	HD22	HD23	120.0°	120.1°
HG	CG	CD1	HD11	112.4°	180.0°
HG	CG	CD1	HD12	7.6°	60.0°
HG	CG	CD1	HD13	127.6°	60.0°
HG	CG	CD2	HD21	64.2°	60.0°
HG	CG	CD2	HD22	175.8°	59.9°
HG	CG	CD2	HD23	55.7°	180.0°
HD11	CD1	HD12	HD13	120.0°	120.0°
HD21	CD2	HD22	HD23	120.0°	120.0°
CA1	N2	H3	C9	180.0°	179.9°
N2	CA1	CC	CB1	132.1°	120.0°
N2	CA1	CC	HA1	115.9°	120.0°
N2	CA1	CB1	HA1	115.7°	120.0°
N2	CA1	CC	O3	10.2°	0.0°
N2	CA1	CC	OXT	165.9°	180.0°
N2	CA1	CB1	CG1	61.0°	63.9°
N2	CA1	CB1	HB21	178.9°	56.1°
N2	CA1	CB1	HB31	56.0°	176.1°
H3	N2	CA1	CC	36.3°	95.0°
H3	N2	CA1	CB1	97.3°	25.1°
H3	N2	CA1	HA1	149.9°	145.0°
CC	CA1	CB1	HA1	112.7°	120.0°
CA1	CC	O3	OXT	176.2°	180.0°
CC	CA1	CB1	CG1	70.6°	176.0°
CC	CA1	CB1	HB21	49.4°	64.0°
CC	CA1	CB1	HB31	172.3°	56.0°
CA1	CC	OXT	HXT	176.2°	180.0°
CC	CA1	N2	C9	143.8°	84.9°
CB1	CA1	CC	O3	121.9°	120.0°
CB1	CA1	CC	OXT	62.0°	60.0°
CA1	CB1	CG1	HB21	120.0°	120.0°
CA1	CB1	CG1	HB31	117.1°	120.0°
CA1	CB1	HB21	HB31	117.4°	120.0°
CA1	CB1	CG1	CD11	148.5°	174.3°
CA1	CB1	CG1	CD21	96.2°	65.7°
CA1	CB1	CG1	HG1	26.6°	54.2°
CB1	CA1	N2	C9	82.7°	155.0°
HA1	CA1	CC	O3	126.1°	120.0°
HA1	CA1	CC	OXT	50.0°	60.0°
HA1	CA1	CB1	CG1	176.7°	56.1°
HA1	CA1	CB1	HB21	63.3°	176.0°
HA1	CA1	CB1	HB31	59.6°	64.0°
HA1	CA1	N2	C9	30.1°	35.1°
O3	CC	OXT	HXT	0.0°	0.1°
CG1	CB1	HB21	HB31	117.4°	120.0°
CB1	CG1	CD11	CD21	117.6°	120.0°
CB1	CG1	CD11	HG1	119.7°	120.1°
CB1	CG1	CD21	HG1	119.6°	120.0°
CB1	CG1	CD11	HD14	61.4°	55.1°
CB1	CG1	CD11	HD15	58.6°	64.8°
CB1	CG1	CD11	HD16	178.6°	175.1°
CB1	CG1	CD21	HD24	122.4°	60.0°
CB1	CG1	CD21	HD25	2.3°	180.0°
CB1	CG1	CD21	HD26	117.7°	60.0°
HB21	CB1	CG1	CD11	28.5°	54.3°
HB21	CB1	CG1	CD21	143.8°	174.3°
HB21	CB1	CG1	HG1	93.4°	65.8°
HB31	CB1	CG1	CD11	94.4°	65.7°
HB31	CB1	CG1	CD21	20.8°	54.3°
HB31	CB1	CG1	HG1	143.7°	174.3°
CD11	CG1	CD21	HG1	121.6°	120.0°
CG1	CD11	HD14	HD15	120.0°	120.0°
CG1	CD11	HD14	HD16	120.0°	120.0°
CG1	CD11	HD15	HD16	120.0°	120.1°
CD11	CG1	CD21	HD24	3.6°	180.0°
CD11	CG1	CD21	HD25	116.5°	60.0°
CD11	CG1	CD21	HD26	123.6°	60.1°
CD21	CG1	CD11	HD14	179.0°	175.1°
CD21	CG1	CD11	HD15	59.0°	55.2°
CD21	CG1	CD11	HD16	61.0°	64.9°
CG1	CD21	HD24	HD25	120.0°	120.0°
CG1	CD21	HD24	HD26	120.0°	120.0°
CG1	CD21	HD25	HD26	120.0°	120.0°
HG1	CG1	CD11	HD14	58.3°	64.9°
HG1	CG1	CD11	HD15	178.3°	175.1°
HG1	CG1	CD11	HD16	61.7°	55.0°
HG1	CG1	CD21	HD24	118.0°	60.0°
HG1	CG1	CD21	HD25	121.9°	59.9°
HG1	CG1	CD21	HD26	2.0°	180.0°
HD14	CD11	HD15	HD16	120.0°	120.0°
HD24	CD21	HD25	HD26	120.0°	120.0°

Release date:	2012-12-12
Last modified:	2023-09-20
Processing site:	PDBE
Sub-components:	PHQ PGL LEU LEU