CK6

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C6A	C1A	sing	1.51Å	1.50Å
C6A	H6A1	sing	1.09Å	1.12Å
C6A	H6A2	sing	1.09Å	1.12Å
C6A	H6A3	sing	1.09Å	1.12Å
C1A	N2A	sing	1.31Å	1.35Å	Aromatic
C1A	C5A	doub	1.37Å	1.36Å	Aromatic
N2A	C3A	doub	1.32Å	1.30Å	Aromatic
C3A	N7A	sing	1.38Å	1.33Å
C3A	S4A	sing	1.74Å	1.75Å	Aromatic
N7A	C8A	sing	1.46Å	1.46Å
N7A	H7A	sing	0.97Å	1.02Å
C8A	H8A1	sing	1.09Å	1.12Å
C8A	H8A2	sing	1.09Å	1.12Å
C8A	H8A3	sing	1.09Å	1.11Å
C5A	S4A	sing	1.79Å	1.80Å	Aromatic
C5A	C4	sing	1.47Å	1.49Å	Aromatic
C4	C5	doub	1.40Å	1.40Å	Aromatic
C4	N3	sing	1.33Å	1.35Å	Aromatic
C5	C6	sing	1.38Å	1.40Å	Aromatic
C5	H5	sing	1.08Å	1.10Å
N3	C2	doub	1.32Å	1.37Å	Aromatic
C2	N1	sing	1.32Å	1.37Å	Aromatic
C2	N7	sing	1.38Å	1.34Å
N1	C6	doub	1.32Å	1.37Å	Aromatic
C6	H6	sing	1.08Å	1.10Å
N7	C1B	sing	1.40Å	1.40Å
N7	HN7	sing	0.97Å	1.02Å
C1B	C2B	doub	1.39Å	1.41Å	Aromatic
C1B	C6B	sing	1.39Å	1.43Å	Aromatic
C2B	C3B	sing	1.38Å	1.37Å	Aromatic
C2B	H2B	sing	1.08Å	1.10Å
C3B	C4B	doub	1.39Å	1.39Å	Aromatic
C3B	H3B	sing	1.08Å	1.10Å
C6B	C5B	doub	1.38Å	1.42Å	Aromatic
C6B	H6B	sing	1.08Å	1.10Å
C5B	C4B	sing	1.39Å	1.41Å	Aromatic
C5B	H5B	sing	1.08Å	1.10Å
C4B	O7B	sing	1.36Å	1.39Å
O7B	H7B	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1A	C6A	H6A1	110.0°	109.5°
C1A	C6A	H6A2	115.5°	109.5°
C1A	C6A	H6A3	110.0°	109.5°
C6A	C1A	N2A	115.5°	120.9°
C6A	C1A	C5A	133.1°	120.9°
H6A1	C6A	H6A2	110.0°	109.4°
H6A1	C6A	H6A3	100.2°	109.4°
H6A2	C6A	H6A3	110.0°	109.5°
N2A	C1A	C5A	111.3°	118.1°
C1A	N2A	C3A	118.8°	121.4°
C1A	C5A	S4A	110.6°	100.6°
C1A	C5A	C4	134.7°	129.7°
N2A	C3A	N7A	120.8°	128.8°
N2A	C3A	S4A	110.9°	102.3°
N7A	C3A	S4A	128.3°	128.8°
C3A	N7A	C8A	126.7°	120.0°
C3A	N7A	H7A	106.2°	120.0°
C3A	S4A	C5A	88.4°	97.5°
C8A	N7A	H7A	106.2°	120.0°
N7A	C8A	H8A1	106.2°	109.5°
N7A	C8A	H8A2	126.7°	109.5°
N7A	C8A	H8A3	106.1°	109.5°
H8A1	C8A	H8A2	106.1°	109.5°
H8A1	C8A	H8A3	103.3°	109.5°
H8A2	C8A	H8A3	106.2°	109.4°
S4A	C5A	C4	114.8°	129.7°
C5A	C4	C5	121.9°	120.5°
C5A	C4	N3	116.7°	120.6°
C5	C4	N3	121.5°	118.9°
C4	C5	C6	114.2°	118.4°
C4	C5	H5	123.0°	120.8°
C4	N3	C2	120.9°	120.5°
C6	C5	H5	122.7°	120.8°
C5	C6	N1	126.1°	119.4°
C5	C6	H6	117.9°	120.3°
N3	C2	N1	121.9°	121.8°
N3	C2	N7	120.8°	119.1°
N1	C2	N7	117.3°	119.1°
C2	N1	C6	115.4°	121.1°
C2	N7	C1B	129.9°	120.0°
C2	N7	HN7	105.1°	120.0°
N1	C6	H6	116.1°	120.3°
C1B	N7	HN7	105.1°	120.0°
N7	C1B	C2B	122.6°	120.0°
N7	C1B	C6B	122.0°	120.1°
C2B	C1B	C6B	115.4°	120.0°
C1B	C2B	C3B	124.4°	120.0°
C1B	C2B	H2B	119.1°	120.0°
C1B	C6B	C5B	121.1°	120.0°
C1B	C6B	H6B	119.9°	120.0°
C3B	C2B	H2B	116.5°	120.0°
C2B	C3B	C4B	119.9°	120.1°
C2B	C3B	H3B	119.5°	120.0°
C4B	C3B	H3B	120.6°	119.9°
C3B	C4B	C5B	119.1°	120.0°
C3B	C4B	O7B	116.8°	120.1°
C5B	C6B	H6B	119.1°	120.0°
C6B	C5B	C4B	120.2°	120.0°
C6B	C5B	H5B	120.1°	120.0°
C4B	C5B	H5B	119.7°	119.9°
C5B	C4B	O7B	124.1°	120.0°
C4B	O7B	H7B	116.9°	106.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1A	C6A	H6A1	H6A2	128.3°	120.1°
C1A	C6A	H6A1	H6A3	115.9°	120.0°
C1A	C6A	H6A2	H6A3	125.3°	120.1°
C6A	C1A	N2A	C5A	179.7°	179.8°
C6A	C1A	N2A	C3A	179.5°	179.7°
C6A	C1A	C5A	S4A	179.4°	179.9°
C6A	C1A	C5A	C4	0.5°	0.1°
H6A1	C6A	H6A2	H6A3	109.5°	119.9°
H6A1	C6A	C1A	N2A	54.8°	89.7°
H6A1	C6A	C1A	C5A	125.7°	90.1°
H6A2	C6A	C1A	N2A	180.0°	30.3°
H6A2	C6A	C1A	C5A	0.4°	149.9°
H6A3	C6A	C1A	N2A	54.8°	150.3°
H6A3	C6A	C1A	C5A	124.8°	29.9°
C1A	N2A	C3A	N7A	179.9°	179.8°
C1A	N2A	C3A	S4A	0.0°	0.5°
N2A	C1A	C5A	S4A	0.2°	0.2°
N2A	C1A	C5A	C4	179.1°	179.7°
C5A	C1A	N2A	C3A	0.2°	0.5°
C1A	C5A	S4A	C3A	0.2°	0.0°
C1A	C5A	S4A	C4	179.1°	179.9°
C1A	C5A	C4	C5	2.3°	179.9°
C1A	C5A	C4	N3	177.4°	0.1°
N2A	C3A	N7A	S4A	179.9°	179.7°
N2A	C3A	N7A	C8A	180.0°	0.4°
N2A	C3A	N7A	H7A	54.7°	179.7°
N2A	C3A	S4A	C5A	0.1°	0.3°
C3A	N7A	C8A	H7A	125.3°	179.9°
C3A	N7A	C8A	H8A1	54.7°	180.0°
C3A	N7A	C8A	H8A2	180.0°	59.9°
C3A	N7A	C8A	H8A3	54.7°	60.0°
N7A	C3A	S4A	C5A	180.0°	180.0°
S4A	C3A	N7A	C8A	0.1°	179.9°
S4A	C3A	N7A	H7A	125.2°	0.1°
C3A	S4A	C5A	C4	179.3°	179.9°
N7A	C8A	H8A1	H8A2	137.1°	120.0°
N7A	C8A	H8A1	H8A3	111.5°	120.0°
N7A	C8A	H8A2	H8A3	125.3°	120.0°
H7A	N7A	C8A	H8A1	180.0°	0.1°
H7A	N7A	C8A	H8A2	54.7°	119.9°
H7A	N7A	C8A	H8A3	70.6°	120.1°
H8A1	C8A	H8A2	H8A3	109.4°	120.0°
S4A	C5A	C4	C5	178.9°	0.0°
S4A	C5A	C4	N3	1.4°	179.7°
C5A	C4	C5	N3	179.7°	179.8°
C5A	C4	C5	C6	179.6°	179.9°
C5A	C4	C5	H5	0.4°	0.0°
C5A	C4	N3	C2	179.3°	179.7°
C4	C5	C6	H5	180.0°	179.9°
C5	C4	N3	C2	0.4°	0.5°
C4	C5	C6	N1	0.2°	0.0°
C4	C5	C6	H6	179.8°	180.0°
N3	C4	C5	C6	0.0°	0.3°
N3	C4	C5	H5	179.9°	179.8°
C4	N3	C2	N1	0.4°	0.5°
C4	N3	C2	N7	179.5°	179.7°
C5	C6	N1	C2	0.1°	0.0°
C5	C6	N1	H6	180.0°	180.0°
H5	C5	C6	N1	179.8°	179.9°
H5	C5	C6	H6	0.2°	0.1°
N3	C2	N1	N7	180.0°	179.8°
N3	C2	N1	C6	0.2°	0.3°
N3	C2	N7	C1B	0.7°	174.8°
N3	C2	N7	HN7	126.0°	5.3°
C2	N1	C6	H6	179.9°	180.0°
N1	C2	N7	C1B	179.3°	5.5°
N1	C2	N7	HN7	54.0°	174.5°
N7	C2	N1	C6	179.8°	180.0°
C2	N7	C1B	HN7	125.3°	180.0°
C2	N7	C1B	C2B	1.0°	33.9°
C2	N7	C1B	C6B	179.2°	146.4°
N7	C1B	C2B	C6B	179.8°	179.7°
N7	C1B	C2B	C3B	179.8°	179.8°
N7	C1B	C2B	H2B	0.2°	0.2°
N7	C1B	C6B	C5B	180.0°	180.0°
N7	C1B	C6B	H6B	0.0°	0.1°
HN7	N7	C1B	C2B	124.3°	146.2°
HN7	N7	C1B	C6B	55.5°	33.5°
C1B	C2B	C3B	H2B	180.0°	179.5°
C1B	C2B	C3B	C4B	0.2°	0.5°
C1B	C2B	C3B	H3B	179.8°	179.7°
C2B	C1B	C6B	C5B	0.2°	0.3°
C2B	C1B	C6B	H6B	179.8°	179.8°
C6B	C1B	C2B	C3B	0.0°	0.5°
C6B	C1B	C2B	H2B	180.0°	179.9°
C1B	C6B	C5B	H6B	180.0°	179.9°
C1B	C6B	C5B	C4B	0.2°	0.0°
C1B	C6B	C5B	H5B	179.7°	180.0°
C2B	C3B	C4B	H3B	180.0°	179.8°
C2B	C3B	C4B	C5B	0.1°	0.2°
C2B	C3B	C4B	O7B	180.0°	179.7°
H2B	C2B	C3B	C4B	179.8°	180.0°
H2B	C2B	C3B	H3B	0.2°	0.2°
C3B	C4B	C5B	C6B	0.1°	0.0°
C3B	C4B	C5B	O7B	179.9°	179.9°
C3B	C4B	C5B	H5B	179.9°	179.9°
C3B	C4B	O7B	H7B	180.0°	89.9°
H3B	C3B	C4B	C5B	179.9°	180.0°
H3B	C3B	C4B	O7B	0.0°	0.1°
C6B	C5B	C4B	H5B	180.0°	179.9°
C6B	C5B	C4B	O7B	179.8°	180.0°
H6B	C6B	C5B	C4B	179.7°	179.9°
H6B	C6B	C5B	H5B	0.3°	0.1°
C5B	C4B	O7B	H7B	0.1°	90.1°
H5B	C5B	C4B	O7B	0.2°	0.0°

Definition date:	2003-07-11
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1PXN