KKA

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C	sing	1.53Å	1.52Å
C9	C	sing	1.51Å	1.58Å
C	N	sing	1.47Å	1.50Å
C	H	sing	1.09Å	1.10Å
N	HN	sing	1.01Å	1.00Å
N	HNA	sing	1.01Å	1.00Å
C4	O	doub	1.21Å	1.24Å
C7	S	sing	1.81Å	1.81Å
S	HS	sing	1.34Å	1.30Å
C1	C2	sing	1.53Å	1.52Å
C1	H1	sing	1.09Å	1.10Å
C1	H1A	sing	1.09Å	1.10Å
N1	C5	sing	1.46Å	1.47Å
N1	C4	sing	1.35Å	1.34Å
N1	HN1	sing	0.97Å	1.00Å
C8	O1	sing	1.34Å	1.39Å
O1	HO1	sing	0.97Å	0.95Å
C3	C2	sing	1.53Å	1.51Å
C2	H2	sing	1.09Å	1.10Å
C2	H2A	sing	1.09Å	1.10Å
O2	C8	doub	1.21Å	1.29Å
C3	C4	sing	1.51Å	1.49Å
C3	H3	sing	1.09Å	1.10Å
C3	H3A	sing	1.09Å	1.10Å
C9	O3	sing	1.34Å	1.35Å
O3	HO3	sing	0.97Å	0.95Å
O4	C9	doub	1.21Å	1.29Å
C8	C5	sing	1.51Å	1.53Å
C5	C6	sing	1.53Å	1.54Å
C5	H5	sing	1.09Å	1.10Å
C6	C7	sing	1.53Å	1.56Å
C6	H6	sing	1.09Å	1.10Å
C6	H6A	sing	1.09Å	1.10Å
C7	H7	sing	1.09Å	1.10Å
C7	H7A	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C	C9	97.3°	109.5°
C1	C	N	108.3°	109.5°
C1	C	H	112.1°	109.5°
C	C1	C2	111.4°	109.5°
C	C1	H1	109.0°	109.5°
C	C1	H1A	109.0°	109.5°
C9	C	N	114.6°	109.4°
C9	C	H	111.2°	109.5°
C	C9	O3	112.0°	119.9°
C	C9	O4	125.2°	120.0°
N	C	H	112.4°	109.4°
C	N	HN	109.5°	111.0°
C	N	HNA	109.4°	111.0°
HN	N	HNA	109.5°	111.0°
O	C4	N1	123.0°	120.0°
O	C4	C3	121.1°	120.0°
C7	S	HS	102.0°	103.0°
S	C7	C6	113.7°	109.4°
S	C7	H7	108.4°	109.5°
S	C7	H7A	108.4°	109.4°
C2	C1	H1	109.0°	109.5°
C2	C1	H1A	109.0°	109.5°
C1	C2	C3	109.2°	109.5°
C1	C2	H2	109.6°	109.5°
C1	C2	H2A	109.6°	109.5°
H1	C1	H1A	109.5°	109.5°
C5	N1	C4	121.5°	120.0°
C5	N1	HN1	119.3°	120.0°
N1	C5	C8	106.8°	109.5°
N1	C5	C6	112.1°	109.5°
N1	C5	H5	109.4°	109.5°
C4	N1	HN1	119.3°	120.0°
N1	C4	C3	115.6°	120.0°
C8	O1	HO1	109.5°	117.0°
O1	C8	O2	124.1°	120.0°
O1	C8	C5	117.1°	120.0°
C3	C2	H2	109.5°	109.5°
C3	C2	H2A	109.5°	109.5°
C2	C3	C4	108.8°	109.5°
C2	C3	H3	109.6°	109.5°
C2	C3	H3A	109.6°	109.5°
H2	C2	H2A	109.5°	109.4°
O2	C8	C5	118.8°	120.0°
C4	C3	H3	109.7°	109.5°
C4	C3	H3A	109.6°	109.5°
H3	C3	H3A	109.5°	109.5°
C9	O3	HO3	109.5°	117.0°
O3	C9	O4	122.5°	120.0°
C8	C5	C6	111.7°	109.5°
C8	C5	H5	108.6°	109.4°
C6	C5	H5	108.4°	109.5°
C5	C6	C7	104.5°	109.4°
C5	C6	H6	110.7°	109.4°
C5	C6	H6A	110.7°	109.4°
C7	C6	H6	110.7°	109.5°
C7	C6	H6A	110.7°	109.5°
C6	C7	H7	108.4°	109.5°
C6	C7	H7A	108.4°	109.5°
H6	C6	H6A	109.5°	109.5°
H7	C7	H7A	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C	C9	N	114.0°	120.0°
C1	C	C9	H	117.2°	120.1°
C1	C	N	H	124.4°	120.0°
C1	C	N	HN	180.0°	60.0°
C1	C	N	HNA	60.0°	64.0°
C	C1	C2	H1	120.3°	120.0°
C	C1	C2	H1A	120.3°	120.0°
C	C1	H1	H1A	119.1°	120.0°
C	C1	C2	C3	166.2°	180.0°
C	C1	C2	H2	73.9°	60.0°
C	C1	C2	H2A	46.2°	60.0°
C1	C	C9	O3	108.9°	80.0°
C1	C	C9	O4	65.5°	100.0°
C9	C	N	H	128.2°	120.0°
C9	C	N	HN	72.6°	60.0°
C9	C	N	HNA	47.4°	176.0°
C9	C	C1	C2	176.0°	175.0°
C9	C	C1	H1	63.8°	64.9°
C9	C	C1	H1A	55.6°	55.0°
C	C9	O3	O4	174.5°	180.0°
C	C9	O3	HO3	174.5°	180.0°
C	N	HN	HNA	120.0°	124.0°
N	C	C1	C2	65.1°	65.0°
N	C	C1	H1	55.2°	55.0°
N	C	C1	H1A	174.6°	175.0°
N	C	C9	O3	5.2°	160.0°
N	C	C9	O4	179.5°	20.0°
H	C	N	HN	55.6°	180.0°
H	C	N	HNA	175.6°	56.0°
H	C	C1	C2	59.5°	55.0°
H	C	C1	H1	179.8°	175.0°
H	C	C1	H1A	60.8°	65.0°
H	C	C9	O3	134.0°	40.0°
H	C	C9	O4	51.7°	140.0°
O	C4	N1	C5	5.4°	0.0°
O	C4	N1	C3	174.3°	180.0°
O	C4	N1	HN1	174.6°	180.0°
O	C4	C3	C2	50.0°	0.0°
O	C4	C3	H3	69.9°	120.0°
O	C4	C3	H3A	169.9°	120.0°
S	C7	C6	C5	167.5°	180.0°
S	C7	C6	H7	120.6°	120.0°
S	C7	C6	H7A	120.6°	119.9°
S	C7	C6	H6	48.3°	60.1°
S	C7	C6	H6A	73.3°	60.0°
S	C7	H7	H7A	118.1°	120.0°
HS	S	C7	C6	180.0°	180.0°
HS	S	C7	H7	59.4°	60.0°
HS	S	C7	H7A	59.4°	60.1°
C2	C1	H1	H1A	119.1°	120.0°
C1	C2	C3	H2	120.0°	120.0°
C1	C2	C3	H2A	120.0°	120.0°
C1	C2	H2	H2A	120.2°	120.0°
C1	C2	C3	C4	169.8°	180.0°
C1	C2	C3	H3	49.9°	60.0°
C1	C2	C3	H3A	70.3°	60.0°
H1	C1	C2	C3	45.9°	60.0°
H1	C1	C2	H2	165.8°	180.0°
H1	C1	C2	H2A	74.1°	60.0°
H1A	C1	C2	C3	73.5°	60.0°
H1A	C1	C2	H2	46.4°	60.0°
H1A	C1	C2	H2A	166.5°	180.0°
C5	N1	C4	HN1	180.0°	180.0°
N1	C5	C8	O1	156.5°	180.0°
N1	C5	C8	O2	23.4°	0.0°
C5	N1	C4	C3	179.8°	180.0°
N1	C5	C8	C6	122.8°	120.0°
N1	C5	C8	H5	117.8°	120.0°
N1	C5	C6	H5	120.8°	120.0°
N1	C5	C6	C7	163.7°	65.0°
N1	C5	C6	H6	44.6°	55.0°
N1	C5	C6	H6A	77.1°	175.0°
N1	C4	C3	C2	124.5°	180.0°
N1	C4	C3	H3	115.6°	60.0°
N1	C4	C3	H3A	4.6°	60.0°
C4	N1	C5	C8	148.6°	85.0°
C4	N1	C5	C6	88.8°	155.0°
C4	N1	C5	H5	31.4°	35.0°
HN1	N1	C4	C3	0.2°	0.0°
HN1	N1	C5	C8	31.4°	95.0°
HN1	N1	C5	C6	91.2°	25.0°
HN1	N1	C5	H5	148.6°	145.0°
O1	C8	O2	C5	180.0°	180.0°
O1	C8	C5	C6	80.7°	60.0°
O1	C8	C5	H5	38.7°	60.0°
HO1	O1	C8	O2	0.0°	0.0°
HO1	O1	C8	C5	180.0°	180.0°
C3	C2	H2	H2A	120.1°	120.0°
C2	C3	C4	H3	119.9°	120.0°
C2	C3	C4	H3A	119.9°	120.0°
C2	C3	H3	H3A	120.3°	120.0°
H2	C2	C3	C4	70.2°	60.0°
H2	C2	C3	H3	169.9°	180.0°
H2	C2	C3	H3A	49.7°	60.0°
H2A	C2	C3	C4	49.8°	60.0°
H2A	C2	C3	H3	70.1°	60.0°
H2A	C2	C3	H3A	169.7°	180.0°
O2	C8	C5	C6	99.3°	120.0°
O2	C8	C5	H5	141.2°	120.0°
C4	C3	H3	H3A	120.3°	120.0°
HO3	O3	C9	O4	0.0°	0.0°
C8	C5	C6	H5	119.5°	120.0°
C8	C5	C6	C7	76.5°	175.0°
C8	C5	C6	H6	164.3°	65.0°
C8	C5	C6	H6A	42.7°	55.0°
C5	C6	C7	H6	119.2°	119.9°
C5	C6	C7	H6A	119.2°	120.0°
C5	C6	H6	H6A	122.3°	119.9°
C5	C6	C7	H7	46.9°	60.0°
C5	C6	C7	H7A	71.9°	60.1°
H5	C5	C6	C7	43.0°	55.0°
H5	C5	C6	H6	76.2°	175.0°
H5	C5	C6	H6A	162.2°	65.0°
C7	C6	H6	H6A	122.3°	120.1°
C6	C7	H7	H7A	118.1°	120.0°
H6	C6	C7	H7	72.3°	60.0°
H6	C6	C7	H7A	169.0°	180.0°
H6A	C6	C7	H7	166.1°	179.9°
H6A	C6	C7	H7A	47.4°	59.9°

Release date:	2013-04-17
Definition date:	2012-09-20
Last modified:	2013-04-12
Release status:	REL
Processing site:	EBI