PRD_000418

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.51Å	1.45Å
C1	O	doub	1.21Å	1.22Å
C2	F1	sing	1.40Å	1.28Å
C2	F2	sing	1.40Å	1.26Å
C2	F3	sing	1.40Å	1.31Å
N	CA	sing	1.47Å	1.44Å
N	H	sing	0.97Å	1.00Å
CA	C	sing	1.51Å	1.50Å
CA	CB	sing	1.53Å	1.60Å
CA	HA	sing	1.09Å	1.10Å
C	O1	doub	1.21Å	1.20Å
CB	CG	sing	1.53Å	1.50Å
CB	HB2	sing	1.09Å	1.10Å
CB	HB3	sing	1.09Å	1.10Å
CG	CD	sing	1.53Å	1.49Å
CG	HG2	sing	1.09Å	1.10Å
CG	HG3	sing	1.09Å	1.10Å
CD	CE	sing	1.53Å	1.53Å
CD	HD2	sing	1.09Å	1.10Å
CD	HD3	sing	1.09Å	1.10Å
CE	NZ	sing	1.47Å	1.53Å
CE	HE2	sing	1.09Å	1.10Å
CE	HE3	sing	1.09Å	1.10Å
NZ	HZ1	sing	1.01Å	1.00Å
NZ	HZ2	sing	1.01Å	1.00Å
NZ	HZ3	sing	1.01Å	1.00Å
N1	CA1	sing	1.46Å	1.50Å
N1	H1	sing	0.97Å	1.00Å
CA1	C3	sing	1.51Å	1.59Å
CA1	CB1	sing	1.53Å	1.55Å
CA1	HA1	sing	1.09Å	1.10Å
C3	O2	doub	1.21Å	1.35Å
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	1.38Å
N2	HN2	sing	0.97Å	1.00Å
C11	C21	doub	1.39Å	1.39Å	Aromatic
C11	C6	sing	1.39Å	1.42Å	Aromatic
C21	C31	sing	1.38Å	1.40Å	Aromatic
C21	H2	sing	1.08Å	1.08Å
C31	C4	doub	1.38Å	1.40Å	Aromatic
C31	H3	sing	1.08Å	1.08Å
C4	C5	sing	1.38Å	1.39Å	Aromatic
C4	C7	sing	1.51Å	1.52Å
C5	C6	doub	1.38Å	1.42Å	Aromatic
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C7	F11	sing	1.40Å	1.29Å
C7	F21	sing	1.40Å	1.28Å
C7	F31	sing	1.40Å	1.29Å
C1	N	sing	1.35Å	1.29Å
C	N1	sing	1.35Å	1.38Å
C3	N2	sing	1.35Å	1.28Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	O	118.5°	120.0°
C1	C2	F1	105.7°	109.5°
C1	C2	F2	124.8°	109.5°
C1	C2	F3	104.0°	109.4°
C2	C1	N	129.9°	120.0°
O	C1	N	111.3°	120.0°
F1	C2	F2	106.1°	109.5°
F1	C2	F3	97.0°	109.5°
F2	C2	F3	115.3°	109.5°
CA	N	H	113.8°	120.0°
N	CA	C	113.6°	109.4°
N	CA	CB	105.8°	109.5°
N	CA	HA	110.0°	109.5°
CA	N	C1	132.4°	120.0°
H	N	C1	113.8°	120.1°
C	CA	CB	111.5°	109.5°
C	CA	HA	104.1°	109.5°
CA	C	O1	116.8°	120.0°
CA	C	N1	124.0°	120.0°
CB	CA	HA	112.1°	109.5°
CA	CB	CG	108.0°	109.5°
CA	CB	HB2	110.0°	109.5°
CA	CB	HB3	110.3°	109.5°
O1	C	N1	119.3°	120.0°
CG	CB	HB2	110.0°	109.5°
CG	CB	HB3	110.3°	109.4°
CB	CG	CD	126.5°	109.5°
CB	CG	HG2	104.1°	109.5°
CB	CG	HG3	100.1°	109.4°
HB2	CB	HB3	108.3°	109.5°
CD	CG	HG2	104.2°	109.5°
CD	CG	HG3	100.2°	109.5°
CG	CD	CE	112.2°	109.5°
CG	CD	HD2	108.6°	109.5°
CG	CD	HD3	107.9°	109.4°
HG2	CG	HG3	124.1°	109.5°
CE	CD	HD2	108.6°	109.5°
CE	CD	HD3	107.9°	109.5°
CD	CE	NZ	113.0°	109.5°
CD	CE	HE2	108.3°	109.5°
CD	CE	HE3	107.5°	109.4°
HD2	CD	HD3	111.6°	109.5°
NZ	CE	HE2	108.3°	109.5°
NZ	CE	HE3	107.5°	109.5°
CE	NZ	HZ1	109.5°	109.5°
CE	NZ	HZ2	109.4°	109.4°
CE	NZ	HZ3	109.4°	109.5°
HE2	CE	HE3	112.3°	109.5°
HZ1	NZ	HZ2	109.5°	109.5°
HZ1	NZ	HZ3	109.4°	109.5°
HZ2	NZ	HZ3	109.5°	109.4°
CA1	N1	H1	118.0°	120.0°
N1	CA1	C3	104.5°	109.5°
N1	CA1	CB1	120.1°	109.5°
N1	CA1	HA1	105.6°	109.5°
CA1	N1	C	124.1°	120.0°
H1	N1	C	117.9°	120.0°
C3	CA1	CB1	108.8°	109.4°
C3	CA1	HA1	117.6°	109.4°
CA1	C3	O2	116.1°	120.0°
CA1	C3	N2	113.8°	120.0°
CB1	CA1	HA1	101.0°	109.5°
CA1	CB1	HB1	109.5°	109.4°
CA1	CB1	HB21	109.5°	109.5°
CA1	CB1	HB31	109.5°	109.4°
O2	C3	N2	122.1°	120.0°
HB1	CB1	HB21	109.5°	109.5°
HB1	CB1	HB31	109.4°	109.5°
HB21	CB1	HB31	109.5°	109.5°
C11	N2	HN2	113.8°	120.0°
N2	C11	C21	127.4°	120.1°
N2	C11	C6	120.6°	120.1°
C11	N2	C3	132.3°	120.0°
HN2	N2	C3	113.8°	120.0°
C21	C11	C6	111.9°	119.9°
C11	C21	C31	124.2°	120.0°
C11	C21	H2	117.9°	120.0°
C11	C6	C5	125.2°	119.9°
C11	C6	H6	117.4°	120.0°
C31	C21	H2	117.9°	120.0°
C21	C31	C4	122.6°	120.0°
C21	C31	H3	118.7°	120.0°
C4	C31	H3	118.7°	120.0°
C31	C4	C5	115.6°	120.2°
C31	C4	C7	115.6°	119.9°
C5	C4	C7	128.6°	120.0°
C4	C5	C6	120.0°	120.0°
C4	C5	H5	120.0°	119.9°
C4	C7	F11	117.3°	109.5°
C4	C7	F21	121.6°	109.5°
C4	C7	F31	105.1°	109.5°
C6	C5	H5	120.0°	120.0°
C5	C6	H6	117.4°	120.0°
F11	C7	F21	95.1°	109.4°
F11	C7	F31	113.6°	109.5°
F21	C7	F31	103.6°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	O	N	174.5°	179.7°
C1	C2	F1	F2	134.3°	120.0°
C1	C2	F1	F3	106.7°	120.0°
C1	C2	F2	F3	131.0°	120.0°
C2	C1	N	CA	147.3°	180.0°
C2	C1	N	H	32.7°	0.0°
O	C1	C2	F1	66.6°	0.0°
O	C1	C2	F2	170.3°	120.0°
O	C1	C2	F3	35.0°	120.0°
O	C1	N	CA	26.4°	0.3°
O	C1	N	H	153.7°	179.7°
F1	C2	F2	F3	106.1°	120.0°
F1	C2	C1	N	106.6°	179.7°
F2	C2	C1	N	16.5°	60.3°
F3	C2	C1	N	151.8°	59.7°
CA	N	H	C1	180.0°	180.0°
N	CA	C	CB	119.4°	120.0°
N	CA	C	HA	119.6°	120.0°
N	CA	CB	HA	119.8°	120.0°
N	CA	C	O1	47.6°	20.0°
N	CA	CB	CG	151.9°	65.0°
N	CA	CB	HB2	31.9°	55.0°
N	CA	CB	HB3	87.5°	175.0°
N	CA	C	N1	130.3°	160.0°
H	N	CA	C	145.7°	120.0°
H	N	CA	CB	23.1°	120.0°
H	N	CA	HA	98.1°	0.0°
C	CA	CB	HA	116.3°	120.0°
CA	C	O1	N1	178.1°	180.0°
C	CA	CB	CG	84.2°	175.0°
C	CA	CB	HB2	155.8°	65.0°
C	CA	CB	HB3	36.4°	55.1°
CA	C	N1	CA1	172.7°	180.0°
CA	C	N1	H1	7.3°	0.1°
C	CA	N	C1	34.3°	60.0°
CB	CA	C	O1	71.7°	100.0°
CA	CB	CG	HB2	120.0°	120.0°
CA	CB	CG	HB3	120.6°	120.0°
CA	CB	HB2	HB3	120.6°	120.0°
CA	CB	CG	CD	166.1°	180.0°
CA	CB	CG	HG2	46.1°	60.0°
CA	CB	CG	HG3	83.1°	60.0°
CB	CA	N	C1	156.8°	60.0°
CB	CA	C	N1	110.3°	80.0°
HA	CA	C	O1	167.2°	140.0°
HA	CA	CB	CG	32.0°	55.0°
HA	CA	CB	HB2	88.0°	175.0°
HA	CA	CB	HB3	152.6°	65.0°
HA	CA	N	C1	81.9°	180.0°
HA	CA	C	N1	10.7°	40.0°
O1	C	N1	CA1	9.4°	0.0°
O1	C	N1	H1	170.6°	180.0°
CG	CB	HB2	HB3	120.6°	119.9°
CB	CG	CD	HG2	120.0°	120.0°
CB	CG	CD	HG3	110.8°	120.0°
CB	CG	HG2	HG3	112.9°	119.9°
CB	CG	CD	CE	159.0°	180.0°
CB	CG	CD	HD2	81.0°	60.0°
CB	CG	CD	HD3	40.2°	60.0°
HB2	CB	CG	CD	73.9°	60.0°
HB2	CB	CG	HG2	166.1°	180.0°
HB2	CB	CG	HG3	36.9°	60.0°
HB3	CB	CG	CD	45.5°	60.0°
HB3	CB	CG	HG2	74.5°	60.0°
HB3	CB	CG	HG3	156.3°	180.0°
CD	CG	HG2	HG3	113.0°	120.0°
CG	CD	CE	HD2	120.0°	120.0°
CG	CD	CE	HD3	118.8°	120.0°
CG	CD	HD2	HD3	118.9°	120.0°
CG	CD	CE	NZ	113.4°	180.0°
CG	CD	CE	HE2	126.6°	60.0°
CG	CD	CE	HE3	5.1°	60.0°
HG2	CG	CD	CE	39.0°	60.0°
HG2	CG	CD	HD2	159.0°	180.0°
HG2	CG	CD	HD3	79.8°	60.0°
HG3	CG	CD	CE	90.2°	60.0°
HG3	CG	CD	HD2	29.8°	60.0°
HG3	CG	CD	HD3	151.0°	180.0°
CE	CD	HD2	HD3	118.8°	120.0°
CD	CE	NZ	HE2	120.0°	120.0°
CD	CE	NZ	HE3	118.5°	119.9°
CD	CE	HE2	HE3	118.6°	119.9°
CD	CE	NZ	HZ1	137.2°	180.0°
CD	CE	NZ	HZ2	17.2°	59.9°
CD	CE	NZ	HZ3	102.8°	60.0°
HD2	CD	CE	NZ	6.6°	60.0°
HD2	CD	CE	HE2	113.4°	180.0°
HD2	CD	CE	HE3	125.1°	60.0°
HD3	CD	CE	NZ	127.8°	60.0°
HD3	CD	CE	HE2	7.8°	60.0°
HD3	CD	CE	HE3	113.8°	180.0°
NZ	CE	HE2	HE3	118.5°	120.1°
CE	NZ	HZ1	HZ2	120.0°	120.0°
CE	NZ	HZ1	HZ3	120.0°	120.0°
CE	NZ	HZ2	HZ3	120.0°	119.9°
HE2	CE	NZ	HZ1	102.8°	60.0°
HE2	CE	NZ	HZ2	137.2°	179.9°
HE2	CE	NZ	HZ3	17.1°	60.0°
HE3	CE	NZ	HZ1	18.7°	60.0°
HE3	CE	NZ	HZ2	101.3°	60.0°
HE3	CE	NZ	HZ3	138.7°	179.9°
HZ1	NZ	HZ2	HZ3	120.0°	120.1°
CA1	N1	H1	C	180.0°	179.9°
N1	CA1	C3	CB1	129.4°	120.0°
N1	CA1	C3	HA1	116.7°	120.0°
N1	CA1	CB1	HA1	115.4°	120.0°
N1	CA1	C3	O2	60.4°	0.0°
N1	CA1	CB1	HB1	176.9°	60.0°
N1	CA1	CB1	HB21	56.9°	180.0°
N1	CA1	CB1	HB31	63.1°	60.0°
N1	CA1	C3	N2	89.3°	180.0°
H1	N1	CA1	C3	101.2°	25.1°
H1	N1	CA1	CB1	21.1°	94.9°
H1	N1	CA1	HA1	134.1°	145.0°
C3	CA1	CB1	HA1	124.4°	119.9°
CA1	C3	O2	N2	147.0°	179.9°
C3	CA1	CB1	HB1	62.9°	60.0°
C3	CA1	CB1	HB21	177.0°	60.0°
C3	CA1	CB1	HB31	57.0°	180.0°
CA1	C3	N2	C11	179.5°	175.4°
CA1	C3	N2	HN2	0.5°	4.6°
C3	CA1	N1	C	78.8°	155.0°
CB1	CA1	C3	O2	69.0°	120.1°
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	158.9°	85.0°
CB1	CA1	C3	N2	141.3°	60.0°
HA1	CA1	C3	O2	177.1°	120.0°
HA1	CA1	CB1	HB1	61.5°	179.9°
HA1	CA1	CB1	HB21	58.6°	60.0°
HA1	CA1	CB1	HB31	178.6°	60.1°
HA1	CA1	N1	C	45.9°	35.0°
HA1	CA1	C3	N2	27.3°	59.9°
O2	C3	N2	C11	31.8°	4.6°
O2	C3	N2	HN2	148.2°	175.3°
HB1	CB1	HB21	HB31	120.0°	120.0°
C11	N2	HN2	C3	180.0°	180.0°
N2	C11	C21	C6	176.8°	179.8°
N2	C11	C21	C31	175.9°	180.0°
N2	C11	C21	H2	4.1°	0.0°
N2	C11	C6	C5	179.7°	179.6°
N2	C11	C6	H6	0.3°	0.0°
HN2	N2	C11	C21	155.6°	144.9°
HN2	N2	C11	C6	20.9°	34.8°
C11	C21	C31	H2	180.0°	179.9°
C11	C21	C31	C4	6.0°	0.0°
C11	C21	C31	H3	174.0°	180.0°
C21	C11	C6	C5	3.3°	0.6°
C21	C11	C6	H6	176.7°	179.7°
C21	C11	N2	C3	24.4°	35.1°
C6	C11	C21	C31	7.3°	0.3°
C6	C11	C21	H2	172.7°	179.8°
C11	C6	C5	C4	2.4°	0.7°
C11	C6	C5	H6	180.0°	179.6°
C11	C6	C5	H5	177.6°	179.7°
C6	C11	N2	C3	159.1°	145.2°
C21	C31	C4	H3	180.0°	179.9°
C21	C31	C4	C5	0.4°	0.0°
C21	C31	C4	C7	175.7°	180.0°
H2	C21	C31	C4	174.0°	179.9°
H2	C21	C31	H3	6.0°	0.1°
C31	C4	C5	C7	174.6°	180.0°
C31	C4	C5	C6	4.2°	0.3°
C31	C4	C5	H5	175.9°	180.0°
C31	C4	C7	F11	6.2°	90.0°
C31	C4	C7	F21	109.7°	150.0°
C31	C4	C7	F31	133.4°	30.0°
H3	C31	C4	C5	179.6°	180.0°
H3	C31	C4	C7	4.3°	0.1°
C4	C5	C6	H5	180.0°	179.6°
C4	C5	C6	H6	177.6°	179.7°
C5	C4	C7	F11	168.4°	90.0°
C5	C4	C7	F21	75.7°	30.0°
C5	C4	C7	F31	41.2°	150.0°
C7	C4	C5	C6	178.7°	179.7°
C7	C4	C5	H5	1.3°	0.0°
C4	C7	F11	F21	129.7°	120.0°
C4	C7	F11	F31	123.0°	120.0°
C4	C7	F21	F31	117.6°	120.0°
H5	C5	C6	H6	2.4°	0.1°
F11	C7	F21	F31	115.8°	120.0°

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