CK5

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O7B	C3B	sing	1.36Å	1.36Å
O7B	H7B	sing	0.97Å	0.95Å
C3B	C2B	doub	1.39Å	1.42Å	Aromatic
C3B	C4B	sing	1.39Å	1.41Å	Aromatic
C2B	C1B	sing	1.39Å	1.44Å	Aromatic
C2B	H2B	sing	1.08Å	1.10Å
C1B	C6B	doub	1.39Å	1.41Å	Aromatic
C1B	N7	sing	1.40Å	1.47Å
C6B	C5B	sing	1.38Å	1.42Å	Aromatic
C6B	H6B	sing	1.08Å	1.10Å
C5B	C4B	doub	1.38Å	1.42Å	Aromatic
C5B	H5B	sing	1.08Å	1.10Å
C4B	H4B	sing	1.08Å	1.10Å
N7	C2	sing	1.39Å	1.42Å
N7	HN7	sing	0.97Å	1.02Å
C2	N1	doub	1.32Å	1.33Å	Aromatic
C2	N3	sing	1.32Å	1.31Å	Aromatic
N1	C6	sing	1.33Å	1.35Å	Aromatic
C6	C5	doub	1.38Å	1.41Å	Aromatic
C6	H6	sing	1.08Å	1.10Å
N3	C4	doub	1.33Å	1.36Å	Aromatic
C4	C5	sing	1.40Å	1.43Å	Aromatic
C4	C5A	sing	1.48Å	1.43Å	Aromatic
C5	H5	sing	1.08Å	1.10Å
C5A	C1A	doub	1.37Å	1.41Å	Aromatic
C5A	S4A	sing	1.79Å	1.74Å	Aromatic
C1A	C6A	sing	1.51Å	1.53Å
C1A	N2A	sing	1.31Å	1.39Å	Aromatic
C6A	H6A1	sing	1.09Å	1.11Å
C6A	H6A2	sing	1.09Å	1.11Å
C6A	H6A3	sing	1.09Å	1.12Å
S4A	C3A	sing	1.74Å	1.66Å	Aromatic
C3A	N2A	doub	1.32Å	1.32Å	Aromatic
C3A	C7A	sing	1.51Å	1.50Å
C7A	H7A1	sing	1.09Å	1.11Å
C7A	H7A2	sing	1.09Å	1.11Å
C7A	H7A3	sing	1.09Å	1.11Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C3B	O7B	H7B	122.4°	106.8°
O7B	C3B	C2B	122.4°	120.0°
O7B	C3B	C4B	118.2°	120.0°
C2B	C3B	C4B	119.4°	120.0°
C3B	C2B	C1B	120.9°	119.9°
C3B	C2B	H2B	118.8°	120.1°
C3B	C4B	C5B	120.7°	120.1°
C3B	C4B	H4B	119.4°	120.0°
C1B	C2B	H2B	120.4°	120.1°
C2B	C1B	C6B	118.0°	119.9°
C2B	C1B	N7	126.8°	120.0°
C6B	C1B	N7	115.2°	120.0°
C1B	C6B	C5B	121.4°	120.0°
C1B	C6B	H6B	119.2°	120.1°
C1B	N7	C2	129.6°	120.0°
C1B	N7	HN7	105.2°	120.0°
C5B	C6B	H6B	119.4°	119.9°
C6B	C5B	C4B	119.7°	120.1°
C6B	C5B	H5B	120.2°	119.9°
C4B	C5B	H5B	120.1°	119.9°
C5B	C4B	H4B	119.9°	119.9°
C2	N7	HN7	105.2°	120.0°
N7	C2	N1	113.2°	119.1°
N7	C2	N3	122.9°	119.1°
N1	C2	N3	123.8°	121.8°
C2	N1	C6	119.6°	121.0°
C2	N3	C4	120.1°	120.5°
N1	C6	C5	120.5°	119.3°
N1	C6	H6	117.3°	120.3°
C5	C6	H6	122.2°	120.4°
C6	C5	C4	116.3°	118.4°
C6	C5	H5	121.3°	120.8°
N3	C4	C5	119.6°	118.9°
N3	C4	C5A	117.1°	120.6°
C5	C4	C5A	123.2°	120.5°
C4	C5	H5	122.4°	120.8°
C4	C5A	C1A	137.4°	129.7°
C4	C5A	S4A	115.4°	129.8°
C1A	C5A	S4A	107.2°	100.5°
C5A	C1A	C6A	129.6°	120.9°
C5A	C1A	N2A	113.8°	118.1°
C5A	S4A	C3A	92.7°	97.5°
C6A	C1A	N2A	116.6°	121.0°
C1A	C6A	H6A1	105.2°	109.4°
C1A	C6A	H6A2	129.6°	109.4°
C1A	C6A	H6A3	105.2°	109.5°
C1A	N2A	C3A	112.0°	121.6°
H6A1	C6A	H6A2	105.2°	109.5°
H6A1	C6A	H6A3	104.0°	109.5°
H6A2	C6A	H6A3	105.2°	109.5°
S4A	C3A	N2A	114.4°	102.3°
S4A	C3A	C7A	119.4°	128.9°
N2A	C3A	C7A	126.2°	128.8°
C3A	C7A	H7A1	108.6°	109.5°
C3A	C7A	H7A2	119.4°	109.4°
C3A	C7A	H7A3	108.7°	109.5°
H7A1	C7A	H7A2	108.7°	109.5°
H7A1	C7A	H7A3	101.4°	109.5°
H7A2	C7A	H7A3	108.6°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O7B	C3B	C2B	C4B	179.7°	179.7°
O7B	C3B	C2B	C1B	179.6°	179.7°
O7B	C3B	C2B	H2B	0.4°	0.2°
O7B	C3B	C4B	C5B	179.6°	180.0°
O7B	C3B	C4B	H4B	0.4°	0.1°
H7B	O7B	C3B	C2B	180.0°	89.8°
H7B	O7B	C3B	C4B	0.3°	89.9°
C3B	C2B	C1B	H2B	180.0°	179.5°
C3B	C2B	C1B	C6B	0.1°	0.5°
C3B	C2B	C1B	N7	179.9°	179.8°
C2B	C3B	C4B	C5B	0.0°	0.3°
C2B	C3B	C4B	H4B	180.0°	179.8°
C4B	C3B	C2B	C1B	0.1°	0.6°
C4B	C3B	C2B	H2B	179.9°	179.9°
C3B	C4B	C5B	C6B	0.2°	0.0°
C3B	C4B	C5B	H4B	180.0°	179.9°
C3B	C4B	C5B	H5B	179.8°	180.0°
C2B	C1B	C6B	N7	180.0°	179.7°
C2B	C1B	C6B	C5B	0.3°	0.3°
C2B	C1B	C6B	H6B	179.7°	179.8°
C2B	C1B	N7	C2	0.9°	33.9°
C2B	C1B	N7	HN7	124.4°	146.2°
H2B	C2B	C1B	C6B	179.9°	179.9°
H2B	C2B	C1B	N7	0.1°	0.3°
C1B	C6B	C5B	H6B	180.0°	180.0°
C1B	C6B	C5B	C4B	0.4°	0.0°
C1B	C6B	C5B	H5B	179.6°	180.0°
C6B	C1B	N7	C2	179.1°	146.4°
C6B	C1B	N7	HN7	55.6°	33.5°
N7	C1B	C6B	C5B	179.7°	180.0°
N7	C1B	C6B	H6B	0.3°	0.1°
C1B	N7	C2	HN7	125.3°	179.9°
C1B	N7	C2	N1	164.6°	5.4°
C1B	N7	C2	N3	14.3°	174.8°
C6B	C5B	C4B	H5B	180.0°	180.0°
C6B	C5B	C4B	H4B	179.8°	179.9°
H6B	C6B	C5B	C4B	179.7°	180.0°
H6B	C6B	C5B	H5B	0.4°	0.0°
H5B	C5B	C4B	H4B	0.2°	0.1°
N7	C2	N1	N3	178.9°	179.8°
N7	C2	N1	C6	179.1°	180.0°
N7	C2	N3	C4	178.9°	179.7°
HN7	N7	C2	N1	70.1°	174.4°
HN7	N7	C2	N3	111.0°	5.4°
C2	N1	C6	C5	0.3°	0.0°
C2	N1	C6	H6	179.7°	180.0°
N1	C2	N3	C4	0.1°	0.5°
N3	C2	N1	C6	0.3°	0.2°
C2	N3	C4	C5	0.0°	0.5°
C2	N3	C4	C5A	178.9°	179.8°
N1	C6	C5	H6	180.0°	180.0°
N1	C6	C5	C4	0.1°	0.0°
N1	C6	C5	H5	179.9°	179.9°
C6	C5	C4	N3	0.0°	0.3°
C6	C5	C4	H5	180.0°	179.9°
C6	C5	C4	C5A	178.9°	180.0°
H6	C6	C5	C4	179.9°	180.0°
H6	C6	C5	H5	0.1°	0.0°
N3	C4	C5	C5A	178.9°	179.7°
N3	C4	C5	H5	180.0°	179.8°
N3	C4	C5A	C1A	161.9°	0.2°
N3	C4	C5A	S4A	18.6°	179.7°
C5	C4	C5A	C1A	19.1°	179.9°
C5	C4	C5A	S4A	160.3°	0.0°
C5A	C4	C5	H5	1.1°	0.1°
C4	C5A	C1A	S4A	179.5°	179.9°
C4	C5A	C1A	C6A	0.4°	0.1°
C4	C5A	C1A	N2A	179.5°	179.7°
C4	C5A	S4A	C3A	179.6°	180.0°
C5A	C1A	C6A	N2A	179.8°	179.7°
C5A	C1A	C6A	H6A1	54.7°	90.1°
C5A	C1A	C6A	H6A2	180.0°	150.0°
C5A	C1A	C6A	H6A3	54.8°	29.9°
C1A	C5A	S4A	C3A	0.0°	0.0°
C5A	C1A	N2A	C3A	0.0°	0.6°
S4A	C5A	C1A	C6A	179.8°	180.0°
S4A	C5A	C1A	N2A	0.0°	0.3°
C5A	S4A	C3A	N2A	0.0°	0.3°
C5A	S4A	C3A	C7A	180.0°	179.9°
C1A	C6A	H6A1	H6A2	139.3°	120.0°
C1A	C6A	H6A1	H6A3	110.3°	120.0°
C1A	C6A	H6A2	H6A3	125.2°	120.0°
C6A	C1A	N2A	C3A	179.9°	179.7°
N2A	C1A	C6A	H6A1	125.5°	89.7°
N2A	C1A	C6A	H6A2	0.2°	30.3°
N2A	C1A	C6A	H6A3	125.1°	150.3°
C1A	N2A	C3A	S4A	0.0°	0.5°
C1A	N2A	C3A	C7A	180.0°	179.7°
H6A1	C6A	H6A2	H6A3	109.5°	120.1°
S4A	C3A	N2A	C7A	180.0°	179.8°
S4A	C3A	C7A	H7A1	54.7°	179.9°
S4A	C3A	C7A	H7A2	180.0°	60.1°
S4A	C3A	C7A	H7A3	54.7°	59.9°
N2A	C3A	C7A	H7A1	125.2°	0.3°
N2A	C3A	C7A	H7A2	0.0°	119.7°
N2A	C3A	C7A	H7A3	125.3°	120.3°
C3A	C7A	H7A1	H7A2	131.3°	120.0°
C3A	C7A	H7A1	H7A3	114.4°	120.0°
C3A	C7A	H7A2	H7A3	125.3°	120.0°
H7A1	C7A	H7A2	H7A3	109.5°	120.0°

Definition date:	2003-07-10
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1PXM