Z3K

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.52Å
C1	O5	sing	1.43Å	1.44Å
C1	S1	sing	1.81Å	1.83Å
C1	H1	sing	1.09Å	1.10Å
C2	O2	sing	1.45Å	1.44Å
C2	C3	sing	1.53Å	1.52Å
C2	H2	sing	1.09Å	1.10Å
C21	C2M	sing	1.51Å	1.53Å
C21	O21	doub	1.21Å	1.23Å
C21	O2	sing	1.34Å	1.36Å
C2M	H2M2	sing	1.09Å	1.10Å
C2M	H2M3	sing	1.09Å	1.10Å
C2M	H2M1	sing	1.09Å	1.10Å
C3	H3	sing	1.09Å	1.10Å
C3	C4	sing	1.53Å	1.52Å
C3	O3	sing	1.45Å	1.43Å
C31	O3	sing	1.34Å	1.36Å
C31	O31	doub	1.21Å	1.23Å
C31	C3M	sing	1.51Å	1.53Å
C3M	H3M2	sing	1.09Å	1.10Å
C3M	H3M1	sing	1.09Å	1.10Å
C3M	H3M3	sing	1.09Å	1.10Å
C4	C5	sing	1.53Å	1.52Å
C4	H4	sing	1.09Å	1.10Å
C4	O4	sing	1.43Å	1.44Å
C5	H5	sing	1.09Å	1.10Å
C5	O5	sing	1.43Å	1.44Å
C5	C6	sing	1.53Å	1.52Å
C6	H62	sing	1.09Å	1.10Å
C6	H61	sing	1.09Å	1.10Å
C6	O6	sing	1.45Å	1.43Å
C61	O61	doub	1.21Å	1.23Å
C61	C6M	sing	1.51Å	1.53Å
C61	O6	sing	1.34Å	1.36Å
C6M	H6M2	sing	1.09Å	1.10Å
C6M	H6M3	sing	1.09Å	1.10Å
C6M	H6M1	sing	1.09Å	1.10Å
N3S	H2N3	sing	0.97Å	1.00Å
N3S	H1N3	sing	0.97Å	1.00Å
N3S	S1	sing	1.66Å	1.63Å
O1S	S1	doub	1.42Å	1.50Å
O2S	S1	doub	1.42Å	1.50Å
O4	H4O	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	O5	107.7°	109.4°
C2	C1	S1	112.0°	109.5°
C2	C1	H1	110.7°	109.5°
C1	C2	O2	113.1°	109.6°
C1	C2	C3	112.7°	109.2°
C1	C2	H2	105.3°	109.5°
O5	C1	S1	107.5°	109.5°
O5	C1	H1	111.9°	109.5°
C1	O5	C5	115.4°	114.1°
S1	C1	H1	107.0°	109.5°
C1	S1	N3S	110.3°	104.4°
C1	S1	O1S	109.1°	110.6°
C1	S1	O2S	110.2°	110.5°
O2	C2	C3	113.4°	109.5°
O2	C2	H2	106.2°	109.5°
C2	O2	C21	117.9°	117.0°
C3	C2	H2	105.3°	109.5°
C2	C3	H3	109.4°	109.5°
C2	C3	C4	105.7°	109.0°
C2	C3	O3	112.4°	109.6°
C2M	C21	O21	119.5°	120.0°
C2M	C21	O2	121.2°	120.0°
C21	C2M	H2M2	109.5°	109.5°
C21	C2M	H2M3	109.5°	109.5°
C21	C2M	H2M1	109.5°	109.4°
O21	C21	O2	119.3°	120.0°
H2M2	C2M	H2M3	109.5°	109.5°
H2M2	C2M	H2M1	109.5°	109.5°
H2M3	C2M	H2M1	109.5°	109.5°
H3	C3	C4	109.4°	109.5°
H3	C3	O3	110.6°	109.6°
C4	C3	O3	109.2°	109.6°
C3	C4	C5	107.2°	109.2°
C3	C4	H4	105.8°	109.6°
C3	C4	O4	112.9°	109.5°
C3	O3	C31	109.9°	117.0°
O3	C31	O31	119.6°	120.0°
O3	C31	C3M	120.7°	120.0°
O31	C31	C3M	119.7°	120.0°
C31	C3M	H3M2	109.5°	109.5°
C31	C3M	H3M1	109.4°	109.5°
C31	C3M	H3M3	109.4°	109.5°
H3M2	C3M	H3M1	109.5°	109.4°
H3M2	C3M	H3M3	109.5°	109.4°
H3M1	C3M	H3M3	109.5°	109.5°
C5	C4	H4	105.8°	109.5°
C5	C4	O4	117.6°	109.5°
C4	C5	H5	109.1°	109.4°
C4	C5	O5	110.9°	109.4°
C4	C5	C6	109.8°	109.5°
H4	C4	O4	106.7°	109.6°
C4	O4	H4O	109.5°	114.0°
H5	C5	O5	110.3°	109.5°
H5	C5	C6	109.1°	109.5°
O5	C5	C6	107.6°	109.5°
C5	C6	H62	109.8°	109.5°
C5	C6	H61	109.8°	109.5°
C5	C6	O6	108.2°	109.5°
H62	C6	H61	109.5°	109.4°
H62	C6	O6	109.8°	109.5°
H61	C6	O6	109.8°	109.5°
C6	O6	C61	114.4°	117.0°
O61	C61	C6M	120.2°	120.0°
O61	C61	O6	118.2°	120.0°
C6M	C61	O6	121.6°	120.0°
C61	C6M	H6M2	109.5°	109.4°
C61	C6M	H6M3	109.4°	109.5°
C61	C6M	H6M1	109.4°	109.5°
H6M2	C6M	H6M3	109.5°	109.5°
H6M2	C6M	H6M1	109.5°	109.5°
H6M3	C6M	H6M1	109.5°	109.5°
H2N3	N3S	H1N3	109.4°	120.0°
H2N3	N3S	S1	109.5°	120.0°
H1N3	N3S	S1	109.5°	120.0°
N3S	S1	O1S	108.9°	104.3°
N3S	S1	O2S	109.6°	104.2°
O1S	S1	O2S	108.7°	121.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	O5	S1	120.9°	120.0°
C2	C1	O5	H1	121.9°	120.0°
C2	C1	S1	H1	121.5°	120.1°
C1	C2	O2	C3	129.9°	119.7°
C1	C2	O2	H2	115.0°	120.2°
C1	C2	C3	H2	114.2°	119.9°
C1	C2	O2	C21	65.2°	89.9°
C1	C2	C3	H3	56.1°	62.9°
C1	C2	C3	C4	61.6°	57.0°
C1	C2	C3	O3	179.3°	176.9°
C2	C1	O5	C5	53.7°	61.2°
C2	C1	S1	N3S	77.7°	175.0°
C2	C1	S1	O1S	162.6°	63.4°
C2	C1	S1	O2S	43.4°	73.4°
O5	C1	S1	H1	120.4°	120.0°
O5	C1	C2	O2	173.8°	177.5°
O5	C1	C2	C3	55.9°	57.6°
O5	C1	C2	H2	58.3°	62.3°
C1	O5	C5	C4	58.6°	61.1°
C1	O5	C5	H5	62.3°	58.7°
C1	O5	C5	C6	178.8°	178.8°
O5	C1	S1	N3S	164.2°	55.1°
O5	C1	S1	O1S	44.5°	56.5°
O5	C1	S1	O2S	74.7°	166.7°
S1	C1	C2	O2	55.8°	62.5°
S1	C1	C2	C3	173.9°	177.5°
S1	C1	C2	H2	59.7°	57.6°
S1	C1	O5	C5	174.6°	178.9°
C1	S1	N3S	H2N3	180.0°	0.0°
C1	S1	N3S	H1N3	60.0°	180.0°
C1	S1	N3S	O1S	119.7°	116.1°
C1	S1	N3S	O2S	121.4°	116.0°
C1	S1	O1S	O2S	120.2°	131.5°
H1	C1	C2	O2	63.6°	57.6°
H1	C1	C2	C3	66.7°	62.4°
H1	C1	C2	H2	179.1°	177.7°
H1	C1	O5	C5	68.2°	58.8°
H1	C1	S1	N3S	43.7°	64.9°
H1	C1	S1	O1S	75.9°	176.6°
H1	C1	S1	O2S	164.8°	46.7°
O2	C2	C3	H2	115.6°	120.1°
C2	O2	C21	C2M	1.5°	180.0°
C2	O2	C21	O21	179.1°	0.1°
O2	C2	C3	H3	74.1°	57.1°
O2	C2	C3	C4	168.2°	176.9°
O2	C2	C3	O3	49.2°	63.1°
C3	C2	O2	C21	64.7°	150.3°
C2	C3	H3	C4	115.4°	119.5°
C2	C3	H3	O3	124.3°	120.2°
C2	C3	C4	O3	121.2°	119.9°
C2	C3	O3	C31	114.3°	149.9°
C2	C3	C4	C5	61.4°	57.0°
C2	C3	C4	H4	51.1°	62.9°
C2	C3	C4	O4	167.4°	176.8°
H2	C2	O2	C21	179.8°	30.2°
H2	C2	C3	H3	170.3°	177.2°
H2	C2	C3	C4	52.6°	63.0°
H2	C2	C3	O3	66.5°	57.0°
C2M	C21	O21	O2	179.4°	179.9°
C21	C2M	H2M2	H2M3	120.0°	120.0°
C21	C2M	H2M2	H2M1	120.0°	120.0°
C21	C2M	H2M3	H2M1	120.0°	120.0°
O21	C21	C2M	H2M2	0.0°	90.0°
O21	C21	C2M	H2M3	120.0°	150.0°
O21	C21	C2M	H2M1	120.0°	30.0°
O2	C21	C2M	H2M2	179.4°	90.0°
O2	C21	C2M	H2M3	60.6°	30.1°
O2	C21	C2M	H2M1	59.4°	150.0°
H2M2	C2M	H2M3	H2M1	120.0°	120.0°
H3	C3	C4	O3	121.2°	120.3°
H3	C3	O3	C31	8.3°	29.8°
H3	C3	C4	C5	56.3°	62.9°
H3	C3	C4	H4	168.8°	177.3°
H3	C3	C4	O4	74.9°	57.0°
C4	C3	O3	C31	128.7°	90.5°
C3	C4	C5	H4	112.5°	120.0°
C3	C4	C5	O4	128.5°	119.9°
C3	C4	H4	O4	120.5°	120.2°
C3	C4	C5	H5	60.6°	62.3°
C3	C4	C5	O5	61.0°	57.6°
C3	C4	C5	C6	179.8°	177.6°
C3	C4	O4	H4O	180.0°	180.0°
C3	O3	C31	O31	174.0°	0.1°
C3	O3	C31	C3M	8.8°	180.0°
O3	C3	C4	C5	177.4°	176.9°
O3	C3	C4	H4	70.0°	57.0°
O3	C3	C4	O4	46.3°	63.2°
O3	C31	O31	C3M	177.2°	180.0°
O3	C31	C3M	H3M2	177.2°	60.0°
O3	C31	C3M	H3M1	62.8°	60.0°
O3	C31	C3M	H3M3	57.2°	180.0°
O31	C31	C3M	H3M2	0.0°	120.0°
O31	C31	C3M	H3M1	120.0°	120.0°
O31	C31	C3M	H3M3	120.0°	0.0°
C31	C3M	H3M2	H3M1	120.0°	120.0°
C31	C3M	H3M2	H3M3	120.0°	120.0°
C31	C3M	H3M1	H3M3	120.0°	120.0°
H3M2	C3M	H3M1	H3M3	120.0°	119.9°
C5	C4	H4	O4	126.0°	120.1°
C4	C5	H5	O5	122.0°	119.9°
C4	C5	H5	C6	120.0°	120.1°
C4	C5	O5	C6	120.1°	120.0°
C4	C5	C6	H62	140.3°	65.0°
C4	C5	C6	H61	99.3°	55.0°
C4	C5	C6	O6	20.5°	175.0°
C5	C4	O4	H4O	54.3°	60.3°
H4	C4	C5	H5	173.2°	177.7°
H4	C4	C5	O5	51.6°	62.4°
H4	C4	C5	C6	67.2°	57.7°
H4	C4	O4	H4O	64.2°	59.8°
O4	C4	C5	H5	67.8°	57.5°
O4	C4	C5	O5	170.5°	177.5°
O4	C4	C5	C6	51.7°	62.5°
H5	C5	O5	C6	118.9°	120.1°
H5	C5	C6	H62	100.1°	175.1°
H5	C5	C6	H61	20.3°	65.0°
H5	C5	C6	O6	140.1°	55.0°
O5	C5	C6	H62	19.5°	55.0°
O5	C5	C6	H61	139.9°	174.9°
O5	C5	C6	O6	100.3°	65.0°
C5	C6	H62	H61	120.6°	120.0°
C5	C6	H62	O6	118.8°	120.0°
C5	C6	H61	O6	118.8°	120.0°
C5	C6	O6	C61	78.2°	180.0°
H62	C6	H61	O6	120.6°	120.0°
H62	C6	O6	C61	41.6°	60.0°
H61	C6	O6	C61	162.0°	59.9°
C6	O6	C61	O61	178.5°	0.1°
C6	O6	C61	C6M	2.7°	180.0°
O61	C61	C6M	O6	178.7°	179.9°
O61	C61	C6M	H6M2	0.0°	0.0°
O61	C61	C6M	H6M3	120.0°	120.0°
O61	C61	C6M	H6M1	120.0°	120.0°
C61	C6M	H6M2	H6M3	120.0°	120.0°
C61	C6M	H6M2	H6M1	120.0°	120.0°
C61	C6M	H6M3	H6M1	120.0°	120.0°
O6	C61	C6M	H6M2	178.7°	180.0°
O6	C61	C6M	H6M3	61.3°	59.9°
O6	C61	C6M	H6M1	58.7°	60.1°
H6M2	C6M	H6M3	H6M1	120.0°	120.0°
H2N3	N3S	H1N3	S1	120.0°	179.9°
H2N3	N3S	S1	O1S	60.3°	116.1°
H2N3	N3S	S1	O2S	58.6°	116.0°
H1N3	N3S	S1	O1S	179.7°	63.9°
H1N3	N3S	S1	O2S	61.4°	63.9°
N3S	S1	O1S	O2S	119.4°	116.7°

Release date:	2020-07-29
Definition date:	2012-12-18
Last modified:	2020-07-17
Release status:	REL
Processing site:	RCSB
Derived from:	3HKN