PRD_000360

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.51Å	1.58Å
C1	O	doub	1.21Å	1.25Å
C2	F1	sing	1.40Å	1.35Å
C2	F2	sing	1.40Å	1.35Å
C2	F3	sing	1.40Å	1.33Å
N	CA	sing	1.47Å	1.44Å
N	H	sing	0.97Å	1.00Å
CA	C	sing	1.51Å	1.53Å
CA	CB	sing	1.53Å	1.59Å
CA	HA	sing	1.09Å	1.10Å
C	O1	doub	1.21Å	1.23Å
CB	CG1	sing	1.53Å	1.50Å
CB	CG2	sing	1.53Å	1.51Å
CB	HB	sing	1.09Å	1.10Å
CG1	HG11	sing	1.09Å	1.10Å
CG1	HG12	sing	1.09Å	1.10Å
CG1	HG13	sing	1.09Å	1.10Å
CG2	HG21	sing	1.09Å	1.10Å
CG2	HG22	sing	1.09Å	1.10Å
CG2	HG23	sing	1.09Å	1.10Å
N1	CA1	sing	1.47Å	1.47Å
N1	H1	sing	0.97Å	1.00Å
CA1	C3	sing	1.51Å	1.52Å
CA1	CB1	sing	1.53Å	1.53Å
CA1	HA1	sing	1.09Å	1.10Å
C3	O2	doub	1.21Å	1.24Å
CB1	HB1	sing	1.09Å	1.10Å
CB1	HB2	sing	1.09Å	1.10Å
CB1	HB3	sing	1.09Å	1.10Å
N2	C11	sing	1.40Å	1.35Å
N2	HN2	sing	0.97Å	1.00Å
C11	C21	doub	1.39Å	1.38Å	Aromatic
C11	C6	sing	1.39Å	1.39Å	Aromatic
C21	C31	sing	1.38Å	1.37Å	Aromatic
C21	H2	sing	1.08Å	1.08Å
C31	C4	doub	1.38Å	1.39Å	Aromatic
C31	H3	sing	1.08Å	1.08Å
C4	C5	sing	1.38Å	1.39Å	Aromatic
C4	C7	sing	1.51Å	1.58Å
C5	C6	doub	1.38Å	1.37Å	Aromatic
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C7	F11	sing	1.40Å	1.38Å
C7	F21	sing	1.40Å	1.33Å
C7	F31	sing	1.40Å	1.34Å
C1	N	sing	1.35Å	1.35Å
C	N1	sing	1.35Å	1.35Å
C3	N2	sing	1.35Å	1.35Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	O	122.3°	120.0°
C1	C2	F1	116.9°	109.5°
C1	C2	F2	112.6°	109.5°
C1	C2	F3	109.5°	109.4°
C2	C1	N	116.6°	120.0°
O	C1	N	121.0°	120.0°
F1	C2	F2	104.0°	109.5°
F1	C2	F3	106.7°	109.5°
F2	C2	F3	106.5°	109.5°
CA	N	H	118.2°	120.0°
N	CA	C	106.9°	109.5°
N	CA	CB	103.4°	109.5°
N	CA	HA	118.6°	109.5°
CA	N	C1	123.6°	120.0°
H	N	C1	118.2°	120.0°
C	CA	CB	118.7°	109.5°
C	CA	HA	103.3°	109.4°
CA	C	O1	121.0°	120.0°
CA	C	N1	116.3°	120.0°
CB	CA	HA	106.8°	109.5°
CA	CB	CG1	112.7°	109.5°
CA	CB	CG2	108.8°	109.5°
CA	CB	HB	108.4°	109.5°
O1	C	N1	122.1°	120.0°
CG1	CB	CG2	111.3°	109.5°
CG1	CB	HB	105.7°	109.5°
CB	CG1	HG11	109.5°	109.5°
CB	CG1	HG12	109.4°	109.5°
CB	CG1	HG13	109.4°	109.5°
CG2	CB	HB	109.9°	109.5°
CB	CG2	HG21	109.5°	109.5°
CB	CG2	HG22	109.5°	109.5°
CB	CG2	HG23	109.4°	109.5°
HG11	CG1	HG12	109.5°	109.5°
HG11	CG1	HG13	109.5°	109.5°
HG12	CG1	HG13	109.5°	109.5°
HG21	CG2	HG22	109.5°	109.5°
HG21	CG2	HG23	109.5°	109.4°
HG22	CG2	HG23	109.5°	109.4°
CA1	N1	H1	119.7°	120.0°
N1	CA1	C3	105.6°	109.4°
N1	CA1	CB1	113.1°	109.5°
N1	CA1	HA1	109.2°	109.5°
CA1	N1	C	120.6°	120.0°
H1	N1	C	119.7°	120.0°
C3	CA1	CB1	107.8°	109.5°
C3	CA1	HA1	114.4°	109.5°
CA1	C3	O2	121.9°	120.0°
CA1	C3	N2	107.6°	120.0°
CB1	CA1	HA1	107.0°	109.5°
CA1	CB1	HB1	109.5°	109.4°
CA1	CB1	HB2	109.5°	109.5°
CA1	CB1	HB3	109.5°	109.5°
O2	C3	N2	130.3°	120.0°
HB1	CB1	HB2	109.5°	109.4°
HB1	CB1	HB3	109.5°	109.5°
HB2	CB1	HB3	109.5°	109.5°
C11	N2	HN2	118.0°	120.0°
N2	C11	C21	117.1°	120.1°
N2	C11	C6	123.5°	120.0°
C11	N2	C3	123.9°	120.0°
HN2	N2	C3	118.1°	120.0°
C21	C11	C6	119.4°	119.9°
C11	C21	C31	120.7°	119.9°
C11	C21	H2	119.7°	120.0°
C11	C6	C5	120.2°	119.9°
C11	C6	H6	119.9°	120.0°
C31	C21	H2	119.7°	120.0°
C21	C31	C4	120.3°	120.0°
C21	C31	H3	119.8°	120.0°
C4	C31	H3	119.9°	120.0°
C31	C4	C5	119.0°	120.1°
C31	C4	C7	120.4°	119.9°
C5	C4	C7	120.6°	120.0°
C4	C5	C6	120.4°	120.1°
C4	C5	H5	119.8°	119.9°
C4	C7	F11	119.4°	109.4°
C4	C7	F21	108.5°	109.5°
C4	C7	F31	110.9°	109.5°
C6	C5	H5	119.8°	120.0°
C5	C6	H6	119.9°	120.1°
F11	C7	F21	105.1°	109.5°
F11	C7	F31	106.8°	109.5°
F21	C7	F31	105.2°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	O	N	174.9°	179.8°
C1	C2	F1	F2	124.8°	120.0°
C1	C2	F1	F3	122.8°	120.0°
C1	C2	F2	F3	120.1°	119.9°
C2	C1	N	CA	177.3°	179.9°
C2	C1	N	H	2.8°	0.0°
O	C1	C2	F1	178.9°	0.1°
O	C1	C2	F2	60.8°	120.0°
O	C1	C2	F3	57.5°	120.0°
O	C1	N	CA	7.6°	0.3°
O	C1	N	H	172.4°	179.8°
F1	C2	F2	F3	112.5°	120.0°
F1	C2	C1	N	3.8°	179.7°
F2	C2	C1	N	124.1°	60.2°
F3	C2	C1	N	117.6°	59.7°
CA	N	H	C1	180.0°	179.9°
N	CA	C	CB	116.2°	120.0°
N	CA	C	HA	125.9°	120.0°
N	CA	CB	HA	125.9°	120.0°
N	CA	C	O1	36.8°	18.4°
N	CA	CB	CG1	81.9°	65.4°
N	CA	CB	CG2	154.1°	54.6°
N	CA	CB	HB	34.7°	174.6°
N	CA	C	N1	134.7°	161.6°
H	N	CA	C	108.6°	24.9°
H	N	CA	CB	17.4°	95.1°
H	N	CA	HA	135.4°	144.9°
C	CA	CB	HA	116.0°	120.0°
CA	C	O1	N1	170.9°	180.0°
C	CA	CB	CG1	36.2°	174.5°
C	CA	CB	CG2	87.8°	65.5°
C	CA	CB	HB	152.8°	54.5°
CA	C	N1	CA1	178.1°	174.9°
CA	C	N1	H1	1.9°	5.1°
C	CA	N	C1	71.4°	155.0°
CB	CA	C	O1	79.5°	101.6°
CA	CB	CG1	CG2	122.5°	120.0°
CA	CB	CG1	HB	118.2°	120.0°
CA	CB	CG2	HB	118.5°	120.0°
CA	CB	CG1	HG11	139.4°	67.0°
CA	CB	CG1	HG12	19.4°	173.0°
CA	CB	CG1	HG13	100.6°	53.0°
CA	CB	CG2	HG21	31.6°	60.0°
CA	CB	CG2	HG22	151.6°	180.0°
CA	CB	CG2	HG23	88.4°	60.0°
CB	CA	N	C1	162.6°	85.0°
CB	CA	C	N1	109.1°	78.4°
HA	CA	C	O1	162.6°	138.4°
HA	CA	CB	CG1	152.2°	54.5°
HA	CA	CB	CG2	28.2°	174.5°
HA	CA	CB	HB	91.2°	65.4°
HA	CA	N	C1	44.7°	35.0°
HA	CA	C	N1	8.8°	41.6°
O1	C	N1	CA1	10.6°	5.1°
O1	C	N1	H1	169.4°	174.9°
CG1	CB	CG2	HB	116.7°	120.0°
CB	CG1	HG11	HG12	120.0°	120.0°
CB	CG1	HG11	HG13	120.0°	120.0°
CB	CG1	HG12	HG13	120.0°	120.0°
CG1	CB	CG2	HG21	156.4°	180.0°
CG1	CB	CG2	HG22	83.6°	60.0°
CG1	CB	CG2	HG23	36.4°	60.0°
CG2	CB	CG1	HG11	98.1°	53.0°
CG2	CB	CG1	HG12	141.9°	67.0°
CG2	CB	CG1	HG13	21.9°	173.0°
CB	CG2	HG21	HG22	120.0°	120.0°
CB	CG2	HG21	HG23	120.0°	120.0°
CB	CG2	HG22	HG23	120.0°	120.0°
HB	CB	CG1	HG11	21.1°	173.0°
HB	CB	CG1	HG12	98.9°	53.0°
HB	CB	CG1	HG13	141.1°	67.0°
HB	CB	CG2	HG21	86.9°	60.0°
HB	CB	CG2	HG22	33.1°	60.0°
HB	CB	CG2	HG23	153.1°	180.0°
HG11	CG1	HG12	HG13	120.0°	120.0°
HG21	CG2	HG22	HG23	120.0°	119.9°
CA1	N1	H1	C	180.0°	180.0°
N1	CA1	C3	CB1	121.2°	120.0°
N1	CA1	C3	HA1	120.0°	120.0°
N1	CA1	CB1	HA1	120.2°	120.0°
N1	CA1	C3	O2	63.6°	0.0°
N1	CA1	CB1	HB1	172.1°	180.0°
N1	CA1	CB1	HB2	52.1°	60.1°
N1	CA1	CB1	HB3	67.9°	60.0°
N1	CA1	C3	N2	111.1°	180.0°
H1	N1	CA1	C3	106.9°	25.0°
H1	N1	CA1	CB1	10.8°	95.0°
H1	N1	CA1	HA1	129.7°	145.0°
C3	CA1	CB1	HA1	123.4°	120.0°
CA1	C3	O2	N2	173.4°	179.9°
C3	CA1	CB1	HB1	71.6°	60.1°
C3	CA1	CB1	HB2	168.4°	180.0°
C3	CA1	CB1	HB3	48.4°	59.9°
CA1	C3	N2	C11	175.9°	174.7°
CA1	C3	N2	HN2	4.1°	5.3°
C3	CA1	N1	C	73.1°	155.1°
CB1	CA1	C3	O2	57.5°	120.0°
CA1	CB1	HB1	HB2	120.0°	120.0°
CA1	CB1	HB1	HB3	120.0°	120.0°
CA1	CB1	HB2	HB3	120.0°	120.0°
CB1	CA1	N1	C	169.2°	85.0°
CB1	CA1	C3	N2	127.7°	60.1°
HA1	CA1	C3	O2	176.3°	120.0°
HA1	CA1	CB1	HB1	51.8°	59.9°
HA1	CA1	CB1	HB2	68.2°	60.0°
HA1	CA1	CB1	HB3	171.8°	179.9°
HA1	CA1	N1	C	50.2°	35.0°
HA1	CA1	C3	N2	8.9°	59.9°
O2	C3	N2	C11	1.7°	5.2°
O2	C3	N2	HN2	178.3°	174.7°
HB1	CB1	HB2	HB3	120.0°	120.0°
C11	N2	HN2	C3	180.0°	179.9°
N2	C11	C21	C6	178.1°	179.7°
N2	C11	C21	C31	177.6°	179.9°
N2	C11	C21	H2	2.5°	0.0°
N2	C11	C6	C5	177.4°	179.6°
N2	C11	C6	H6	2.7°	0.0°
HN2	N2	C11	C21	4.8°	34.7°
HN2	N2	C11	C6	177.2°	145.0°
C11	C21	C31	H2	180.0°	179.9°
C11	C21	C31	C4	0.1°	0.0°
C11	C21	C31	H3	179.9°	180.0°
C21	C11	C6	C5	0.6°	0.6°
C21	C11	C6	H6	179.3°	179.7°
C21	C11	N2	C3	175.3°	145.4°
C6	C11	C21	C31	0.6°	0.3°
C6	C11	C21	H2	179.4°	179.7°
C11	C6	C5	C4	0.0°	0.6°
C11	C6	C5	H6	180.0°	179.7°
C11	C6	C5	H5	180.0°	179.6°
C6	C11	N2	C3	2.8°	34.9°
C21	C31	C4	H3	180.0°	179.9°
C21	C31	C4	C5	0.7°	0.0°
C21	C31	C4	C7	176.6°	180.0°
H2	C21	C31	C4	179.9°	180.0°
H2	C21	C31	H3	0.1°	0.1°
C31	C4	C5	C7	177.3°	180.0°
C31	C4	C5	C6	0.7°	0.3°
C31	C4	C5	H5	179.3°	179.9°
C31	C4	C7	F11	175.1°	90.0°
C31	C4	C7	F21	54.9°	150.0°
C31	C4	C7	F31	60.1°	30.0°
H3	C31	C4	C5	179.3°	180.0°
H3	C31	C4	C7	3.4°	0.0°
C4	C5	C6	H5	180.0°	179.7°
C4	C5	C6	H6	180.0°	179.7°
C5	C4	C7	F11	2.1°	90.0°
C5	C4	C7	F21	122.3°	29.9°
C5	C4	C7	F31	122.6°	150.0°
C7	C4	C5	C6	176.6°	179.7°
C7	C4	C5	H5	3.3°	0.0°
C4	C7	F11	F21	121.9°	119.9°
C4	C7	F11	F31	126.7°	120.0°
C4	C7	F21	F31	118.7°	120.0°
H5	C5	C6	H6	0.1°	0.0°
F11	C7	F21	F31	112.6°	120.0°

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