PRD_000366

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.51Å	1.53Å
C1	O	doub	1.21Å	1.24Å
C2	F1	sing	1.40Å	1.34Å
C2	F2	sing	1.40Å	1.35Å
C2	F3	sing	1.40Å	1.35Å
N	CA	sing	1.47Å	1.46Å
N	H	sing	0.97Å	1.00Å
CA	C	sing	1.51Å	1.53Å
CA	CB	sing	1.53Å	1.54Å
CA	HA	sing	1.09Å	1.10Å
C	O1	doub	1.21Å	1.23Å
CB	CG	sing	1.53Å	1.54Å
CB	HB2	sing	1.09Å	1.10Å
CB	HB3	sing	1.09Å	1.10Å
CG	CD1	sing	1.53Å	1.51Å
CG	CD2	sing	1.53Å	1.51Å
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
N1	CA1	sing	1.47Å	1.46Å
N1	H1	sing	0.97Å	1.00Å
CA1	C3	sing	1.51Å	1.53Å
CA1	CB1	sing	1.53Å	1.53Å
CA1	HA1	sing	1.09Å	1.10Å
C3	O2	doub	1.21Å	1.25Å
CB1	HB1	sing	1.09Å	1.10Å
CB1	HB21	sing	1.09Å	1.10Å
CB1	HB31	sing	1.09Å	1.10Å
N2	C11	sing	1.40Å	1.36Å
N2	HN1	sing	0.97Å	1.00Å
C11	C21	doub	1.39Å	1.38Å	Aromatic
C11	C6	sing	1.39Å	1.38Å	Aromatic
C21	C31	sing	1.38Å	1.37Å	Aromatic
C21	H2	sing	1.08Å	1.08Å
C31	C4	doub	1.38Å	1.38Å	Aromatic
C31	H3	sing	1.08Å	1.08Å
C4	C5	sing	1.38Å	1.38Å	Aromatic
C4	C7	sing	1.51Å	1.52Å
C5	C6	doub	1.38Å	1.38Å	Aromatic
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C7	F11	sing	1.40Å	1.34Å
C7	F21	sing	1.40Å	1.35Å
C7	F31	sing	1.40Å	1.35Å
C1	N	sing	1.35Å	1.34Å
C	N1	sing	1.35Å	1.34Å
C3	N2	sing	1.35Å	1.35Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	O	121.8°	120.0°
C1	C2	F1	109.6°	109.5°
C1	C2	F2	112.3°	109.5°
C1	C2	F3	115.7°	109.5°
C2	C1	N	116.9°	120.0°
O	C1	N	121.2°	120.0°
F1	C2	F2	107.1°	109.4°
F1	C2	F3	110.3°	109.5°
F2	C2	F3	101.3°	109.5°
CA	N	H	117.2°	120.0°
N	CA	C	107.9°	109.5°
N	CA	CB	103.9°	109.4°
N	CA	HA	115.3°	109.5°
CA	N	C1	125.6°	120.0°
H	N	C1	117.2°	120.0°
C	CA	CB	113.2°	109.5°
C	CA	HA	106.4°	109.5°
CA	C	O1	118.4°	120.0°
CA	C	N1	121.3°	120.0°
CB	CA	HA	110.3°	109.5°
CA	CB	CG	130.2°	109.5°
CA	CB	HB2	103.1°	109.5°
CA	CB	HB3	98.3°	109.4°
O1	C	N1	120.2°	120.0°
CG	CB	HB2	103.1°	109.5°
CG	CB	HB3	98.2°	109.4°
CB	CG	CD1	113.2°	109.5°
CB	CG	CD2	112.5°	109.5°
CB	CG	HG	105.4°	109.4°
HB2	CB	HB3	127.6°	109.4°
CD1	CG	CD2	111.6°	109.5°
CD1	CG	HG	106.3°	109.5°
CG	CD1	HD11	109.5°	109.5°
CG	CD1	HD12	109.5°	109.4°
CG	CD1	HD13	109.5°	109.4°
CD2	CG	HG	107.2°	109.5°
CG	CD2	HD21	109.5°	109.5°
CG	CD2	HD22	109.5°	109.5°
CG	CD2	HD23	109.5°	109.5°
HD11	CD1	HD12	109.4°	109.5°
HD11	CD1	HD13	109.5°	109.5°
HD12	CD1	HD13	109.5°	109.5°
HD21	CD2	HD22	109.5°	109.5°
HD21	CD2	HD23	109.4°	109.5°
HD22	CD2	HD23	109.5°	109.4°
CA1	N1	H1	119.2°	120.0°
N1	CA1	C3	110.8°	109.5°
N1	CA1	CB1	111.9°	109.5°
N1	CA1	HA1	106.8°	109.5°
CA1	N1	C	121.6°	120.0°
H1	N1	C	119.2°	120.0°
C3	CA1	CB1	109.1°	109.5°
C3	CA1	HA1	109.7°	109.4°
CA1	C3	O2	122.4°	120.0°
CA1	C3	N2	110.6°	120.0°
CB1	CA1	HA1	108.6°	109.5°
CA1	CB1	HB1	109.5°	109.5°
CA1	CB1	HB21	109.5°	109.5°
CA1	CB1	HB31	109.5°	109.5°
O2	C3	N2	127.0°	120.0°
HB1	CB1	HB21	109.4°	109.5°
HB1	CB1	HB31	109.5°	109.5°
HB21	CB1	HB31	109.5°	109.5°
C11	N2	HN1	118.6°	120.0°
N2	C11	C21	124.1°	120.1°
N2	C11	C6	114.5°	120.1°
C11	N2	C3	122.8°	120.0°
HN1	N2	C3	118.5°	120.0°
C21	C11	C6	121.4°	119.8°
C11	C21	C31	118.5°	120.0°
C11	C21	H2	120.7°	120.0°
C11	C6	C5	119.6°	120.0°
C11	C6	H6	120.2°	120.0°
C31	C21	H2	120.8°	120.0°
C21	C31	C4	120.6°	120.1°
C21	C31	H3	119.7°	120.0°
C4	C31	H3	119.7°	119.9°
C31	C4	C5	120.4°	120.2°
C31	C4	C7	117.2°	120.0°
C5	C4	C7	122.3°	119.9°
C4	C5	C6	119.4°	120.0°
C4	C5	H5	120.3°	120.0°
C4	C7	F11	107.9°	109.5°
C4	C7	F21	115.2°	109.5°
C4	C7	F31	108.9°	109.5°
C6	C5	H5	120.3°	120.0°
C5	C6	H6	120.2°	120.0°
F11	C7	F21	107.3°	109.5°
F11	C7	F31	109.1°	109.4°
F21	C7	F31	108.3°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	O	N	176.9°	179.8°
C1	C2	F1	F2	122.1°	120.0°
C1	C2	F1	F3	128.5°	120.0°
C1	C2	F2	F3	124.0°	120.0°
C2	C1	N	CA	178.6°	179.9°
C2	C1	N	H	1.4°	0.1°
O	C1	C2	F1	70.4°	0.0°
O	C1	C2	F2	170.7°	119.9°
O	C1	C2	F3	55.1°	120.0°
O	C1	N	CA	4.4°	0.3°
O	C1	N	H	175.6°	179.8°
F1	C2	F2	F3	115.6°	120.0°
F1	C2	C1	N	106.6°	179.7°
F2	C2	C1	N	12.3°	60.3°
F3	C2	C1	N	127.9°	59.8°
CA	N	H	C1	180.0°	179.9°
N	CA	C	CB	114.4°	120.0°
N	CA	C	HA	124.3°	120.0°
N	CA	CB	HA	124.1°	119.9°
N	CA	C	O1	37.1°	0.0°
N	CA	CB	CG	170.0°	65.0°
N	CA	CB	HB2	50.0°	55.0°
N	CA	CB	HB3	81.8°	175.0°
N	CA	C	N1	140.7°	180.0°
H	N	CA	C	94.3°	24.9°
H	N	CA	CB	26.2°	95.1°
H	N	CA	HA	147.0°	145.0°
C	CA	CB	HA	119.0°	120.0°
CA	C	O1	N1	177.7°	180.0°
C	CA	CB	CG	73.2°	175.0°
C	CA	CB	HB2	166.9°	65.0°
C	CA	CB	HB3	35.0°	55.0°
CA	C	N1	CA1	172.4°	180.0°
CA	C	N1	H1	7.5°	0.1°
C	CA	N	C1	85.7°	155.0°
CB	CA	C	O1	77.4°	120.0°
CA	CB	CG	HB2	120.0°	120.1°
CA	CB	CG	HB3	108.2°	119.9°
CA	CB	HB2	HB3	111.4°	120.0°
CA	CB	CG	CD1	76.3°	175.0°
CA	CB	CG	CD2	51.5°	64.9°
CA	CB	CG	HG	167.9°	55.0°
CB	CA	N	C1	153.9°	85.0°
CB	CA	C	N1	104.9°	60.1°
HA	CA	C	O1	161.4°	120.0°
HA	CA	CB	CG	45.9°	54.9°
HA	CA	CB	HB2	74.1°	175.0°
HA	CA	CB	HB3	154.1°	65.0°
HA	CA	N	C1	33.0°	34.9°
HA	CA	C	N1	16.3°	60.0°
O1	C	N1	CA1	9.9°	0.0°
O1	C	N1	H1	170.1°	180.0°
CG	CB	HB2	HB3	111.4°	119.9°
CB	CG	CD1	CD2	128.2°	120.0°
CB	CG	CD1	HG	115.2°	120.0°
CB	CG	CD2	HG	115.4°	120.0°
CB	CG	CD1	HD11	82.7°	60.0°
CB	CG	CD1	HD12	37.2°	180.0°
CB	CG	CD1	HD13	157.2°	60.0°
CB	CG	CD2	HD21	85.6°	60.0°
CB	CG	CD2	HD22	34.4°	180.0°
CB	CG	CD2	HD23	154.4°	60.0°
HB2	CB	CG	CD1	163.7°	54.9°
HB2	CB	CG	CD2	68.5°	175.0°
HB2	CB	CG	HG	47.9°	65.1°
HB3	CB	CG	CD1	31.9°	65.0°
HB3	CB	CG	CD2	159.7°	55.0°
HB3	CB	CG	HG	83.9°	175.0°
CD1	CG	CD2	HG	116.1°	120.0°
CG	CD1	HD11	HD12	120.0°	120.0°
CG	CD1	HD11	HD13	120.0°	120.0°
CG	CD1	HD12	HD13	120.0°	119.9°
CD1	CG	CD2	HD21	43.0°	180.0°
CD1	CG	CD2	HD22	163.0°	60.0°
CD1	CG	CD2	HD23	77.0°	60.0°
CD2	CG	CD1	HD11	149.0°	60.0°
CD2	CG	CD1	HD12	91.0°	60.0°
CD2	CG	CD1	HD13	29.0°	180.0°
CG	CD2	HD21	HD22	120.0°	120.0°
CG	CD2	HD21	HD23	120.0°	120.0°
CG	CD2	HD22	HD23	120.0°	120.0°
HG	CG	CD1	HD11	32.5°	NaN°
HG	CG	CD1	HD12	152.5°	60.0°
HG	CG	CD1	HD13	87.5°	60.0°
HG	CG	CD2	HD21	159.0°	60.0°
HG	CG	CD2	HD22	80.9°	60.1°
HG	CG	CD2	HD23	39.1°	180.0°
HD11	CD1	HD12	HD13	120.0°	120.1°
HD21	CD2	HD22	HD23	120.0°	120.0°
CA1	N1	H1	C	180.0°	179.9°
N1	CA1	C3	CB1	123.6°	120.0°
N1	CA1	C3	HA1	117.6°	120.0°
N1	CA1	CB1	HA1	117.6°	120.0°
N1	CA1	C3	O2	74.9°	0.0°
N1	CA1	CB1	HB1	169.4°	60.0°
N1	CA1	CB1	HB21	49.5°	180.0°
N1	CA1	CB1	HB31	70.6°	60.0°
N1	CA1	C3	N2	108.0°	180.0°
H1	N1	CA1	C3	102.4°	25.0°
H1	N1	CA1	CB1	19.5°	95.0°
H1	N1	CA1	HA1	138.2°	145.0°
C3	CA1	CB1	HA1	119.5°	120.0°
CA1	C3	O2	N2	176.6°	179.9°
C3	CA1	CB1	HB1	67.6°	60.0°
C3	CA1	CB1	HB21	172.4°	60.0°
C3	CA1	CB1	HB31	52.4°	180.0°
CA1	C3	N2	C11	170.9°	175.3°
CA1	C3	N2	HN1	9.1°	4.7°
C3	CA1	N1	C	77.6°	154.9°
CB1	CA1	C3	O2	48.7°	120.0°
CA1	CB1	HB1	HB21	120.0°	120.0°
CA1	CB1	HB1	HB31	120.0°	120.0°
CA1	CB1	HB21	HB31	120.0°	120.0°
CB1	CA1	N1	C	160.5°	85.0°
CB1	CA1	C3	N2	128.5°	60.0°
HA1	CA1	C3	O2	167.5°	120.0°
HA1	CA1	CB1	HB1	51.9°	180.0°
HA1	CA1	CB1	HB21	68.1°	60.0°
HA1	CA1	CB1	HB31	171.9°	60.0°
HA1	CA1	N1	C	41.8°	35.0°
HA1	CA1	C3	N2	9.7°	60.1°
O2	C3	N2	C11	12.2°	4.6°
O2	C3	N2	HN1	167.9°	175.3°
HB1	CB1	HB21	HB31	120.0°	120.0°
C11	N2	HN1	C3	180.0°	179.9°
N2	C11	C21	C6	179.6°	179.7°
N2	C11	C21	C31	179.9°	180.0°
N2	C11	C21	H2	0.0°	0.0°
N2	C11	C6	C5	179.3°	179.7°
N2	C11	C6	H6	0.7°	0.0°
HN1	N2	C11	C21	162.1°	144.9°
HN1	N2	C11	C6	18.3°	34.8°
C11	C21	C31	H2	180.0°	180.0°
C11	C21	C31	C4	1.6°	0.1°
C11	C21	C31	H3	178.4°	179.9°
C21	C11	C6	C5	0.4°	0.7°
C21	C11	C6	H6	179.6°	179.7°
C21	C11	N2	C3	17.9°	35.1°
C6	C11	C21	C31	0.4°	0.3°
C6	C11	C21	H2	179.6°	179.7°
C11	C6	C5	C4	0.0°	0.7°
C11	C6	C5	H6	180.0°	179.7°
C11	C6	C5	H5	179.9°	179.7°
C6	C11	N2	C3	161.7°	145.2°
C21	C31	C4	H3	180.0°	179.9°
C21	C31	C4	C5	2.0°	0.0°
C21	C31	C4	C7	179.1°	180.0°
H2	C21	C31	C4	178.4°	179.9°
H2	C21	C31	H3	1.6°	0.0°
C31	C4	C5	C7	178.8°	180.0°
C31	C4	C5	C6	1.1°	0.3°
C31	C4	C5	H5	178.9°	180.0°
C31	C4	C7	F11	42.3°	90.0°
C31	C4	C7	F21	162.1°	150.0°
C31	C4	C7	F31	76.0°	30.0°
H3	C31	C4	C5	178.0°	179.9°
H3	C31	C4	C7	0.9°	0.1°
C4	C5	C6	H5	180.0°	179.6°
C4	C5	C6	H6	180.0°	179.7°
C5	C4	C7	F11	138.8°	90.0°
C5	C4	C7	F21	19.0°	30.0°
C5	C4	C7	F31	102.8°	150.0°
C7	C4	C5	C6	180.0°	179.7°
C7	C4	C5	H5	0.1°	0.0°
C4	C7	F11	F21	124.7°	120.1°
C4	C7	F11	F31	118.2°	120.0°
C4	C7	F21	F31	122.1°	120.0°
H5	C5	C6	H6	0.1°	0.0°
F11	C7	F21	F31	117.7°	119.9°

Release date:	2012-12-12
Last modified:	2023-09-20
Processing site:	PDBE
Sub-components:	TFA LEU ALA ANI