2EK

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C11	S1	sing	1.76Å	1.70Å	Aromatic
C11	C12	doub	1.33Å	1.37Å	Aromatic
S1	C10	sing	1.76Å	1.70Å	Aromatic
C12	C9	sing	1.39Å	1.43Å	Aromatic
C10	C9	doub	1.34Å	1.39Å	Aromatic
C9	N2	sing	1.41Å	1.43Å
N2	C8	sing	1.35Å	1.39Å
O	C8	doub	1.22Å	1.23Å
C8	N1	sing	1.35Å	1.34Å
N1	C7	sing	1.46Å	1.46Å
C7	C6	sing	1.53Å	1.51Å
C6	C5	sing	1.53Å	1.51Å
C5	N	sing	1.47Å	1.46Å
N	C4	sing	1.47Å	1.44Å
S	C	sing	1.76Å	1.72Å	Aromatic
S	C3	sing	1.76Å	1.72Å	Aromatic
CL	C	sing	1.74Å	1.72Å
C	C1	doub	1.33Å	1.35Å	Aromatic
C1	C2	sing	1.39Å	1.41Å	Aromatic
C3	C2	doub	1.33Å	1.34Å	Aromatic
C3	CL1	sing	1.74Å	1.70Å
C2	C4	sing	1.51Å	1.49Å
N2	H1	sing	0.97Å	1.00Å
C12	H2	sing	1.08Å	1.08Å
C11	H3	sing	1.08Å	1.08Å
C10	H4	sing	1.08Å	1.08Å
N1	H5	sing	0.97Å	1.00Å
C7	H6	sing	1.09Å	1.10Å
C7	H7	sing	1.09Å	1.10Å
C6	H8	sing	1.09Å	1.10Å
C6	H9	sing	1.09Å	1.10Å
C5	H10	sing	1.09Å	1.10Å
C5	H11	sing	1.09Å	1.10Å
N	H12	sing	1.01Å	1.00Å
C4	H14	sing	1.09Å	1.10Å
C4	H15	sing	1.09Å	1.10Å
C1	H16	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
S1	C11	C12	111.4°	109.7°
C11	S1	C10	93.1°	91.0°
S1	C11	H3	124.3°	125.2°
C11	C12	C9	113.1°	114.9°
C11	C12	H2	123.4°	122.5°
C12	C11	H3	124.3°	125.1°
S1	C10	C9	111.5°	109.6°
S1	C10	H4	124.3°	125.2°
C12	C9	C10	110.9°	114.8°
C12	C9	N2	124.2°	122.6°
C9	C12	H2	123.5°	122.6°
C10	C9	N2	124.9°	122.6°
C9	C10	H4	124.2°	125.2°
C9	N2	C8	126.8°	120.0°
C9	N2	H1	116.6°	120.0°
N2	C8	O	121.7°	120.0°
N2	C8	N1	116.1°	120.0°
C8	N2	H1	116.6°	120.0°
O	C8	N1	122.2°	120.0°
C8	N1	C7	121.4°	120.0°
C8	N1	H5	119.3°	120.0°
N1	C7	C6	112.2°	109.5°
C7	N1	H5	119.3°	120.0°
N1	C7	H6	108.8°	109.5°
N1	C7	H7	108.8°	109.5°
C7	C6	C5	113.0°	109.5°
C6	C7	H6	108.8°	109.5°
C6	C7	H7	108.8°	109.4°
C7	C6	H8	108.6°	109.5°
C7	C6	H9	108.5°	109.4°
C6	C5	N	111.8°	109.5°
C5	C6	H8	108.6°	109.5°
C5	C6	H9	108.6°	109.5°
C6	C5	H10	108.9°	109.5°
C6	C5	H11	108.9°	109.5°
C5	N	C4	119.0°	111.0°
N	C5	H10	108.9°	109.4°
N	C5	H11	108.9°	109.4°
C5	N	H12	107.0°	111.0°
N	C4	C2	116.3°	109.5°
C4	N	H12	107.0°	111.0°
N	C4	H14	107.7°	109.5°
N	C4	H15	107.8°	109.4°
C	S	C3	88.6°	91.0°
S	C	CL	120.1°	125.2°
S	C	C1	113.2°	109.6°
S	C3	C2	114.9°	109.6°
S	C3	CL1	116.4°	125.2°
CL	C	C1	126.7°	125.2°
C	C1	C2	112.5°	114.9°
C	C1	H16	123.7°	122.6°
C1	C2	C3	110.7°	114.9°
C1	C2	C4	126.8°	122.5°
C2	C1	H16	123.7°	122.6°
C2	C3	CL1	128.7°	125.2°
C3	C2	C4	122.5°	122.5°
C2	C4	H14	107.8°	109.5°
C2	C4	H15	107.7°	109.5°
H6	C7	H7	109.5°	109.4°
H8	C6	H9	109.5°	109.4°
H10	C5	H11	109.5°	109.5°
H14	C4	H15	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S1	C11	C12	H3	180.0°	179.8°
S1	C11	C12	C9	0.5°	0.0°
C11	S1	C10	C9	0.5°	0.3°
S1	C11	C12	H2	179.6°	180.0°
C11	S1	C10	H4	179.5°	180.0°
C12	C11	S1	C10	0.6°	0.2°
C11	C12	C9	H2	180.0°	180.0°
C11	C12	C9	C10	0.1°	0.3°
C11	C12	C9	N2	178.1°	179.9°
S1	C10	C9	C12	0.3°	0.4°
S1	C10	C9	H4	180.0°	179.7°
S1	C10	C9	N2	177.6°	179.9°
C10	S1	C11	H3	179.5°	180.0°
C12	C9	C10	N2	178.0°	179.7°
C12	C9	N2	C8	177.0°	25.1°
C12	C9	N2	H1	3.0°	154.8°
C9	C12	C11	H3	179.6°	179.8°
C12	C9	C10	H4	179.7°	179.9°
C10	C9	N2	C8	0.7°	154.5°
C10	C9	N2	H1	179.3°	25.5°
C10	C9	C12	H2	180.0°	179.7°
C9	N2	C8	H1	180.0°	179.9°
C9	N2	C8	O	5.7°	5.5°
C9	N2	C8	N1	177.3°	174.9°
N2	C9	C12	H2	2.0°	0.1°
N2	C9	C10	H4	2.4°	0.3°
N2	C8	O	N1	176.8°	179.7°
N2	C8	N1	C7	174.2°	179.7°
N2	C8	N1	H5	5.8°	0.3°
O	C8	N1	C7	8.8°	0.0°
O	C8	N2	H1	174.3°	174.6°
O	C8	N1	H5	171.1°	180.0°
C8	N1	C7	H5	180.0°	180.0°
C8	N1	C7	C6	168.8°	180.0°
N1	C8	N2	H1	2.7°	5.1°
C8	N1	C7	H6	70.8°	59.9°
C8	N1	C7	H7	48.4°	60.0°
N1	C7	C6	H6	120.4°	120.1°
N1	C7	C6	H7	120.4°	120.0°
N1	C7	C6	C5	74.4°	180.0°
N1	C7	H6	H7	118.8°	120.0°
N1	C7	C6	H8	46.2°	59.9°
N1	C7	C6	H9	165.1°	60.0°
C7	C6	C5	H8	120.5°	120.1°
C7	C6	C5	H9	120.5°	120.0°
C7	C6	C5	N	167.5°	180.0°
C6	C7	N1	H5	11.3°	0.1°
C6	C7	H6	H7	118.8°	119.9°
C7	C6	H8	H9	118.3°	119.9°
C7	C6	C5	H10	72.2°	60.0°
C7	C6	C5	H11	47.1°	60.1°
C6	C5	N	H10	120.3°	120.0°
C6	C5	N	H11	120.4°	120.0°
C6	C5	N	C4	166.1°	180.0°
C5	C6	C7	H6	165.3°	60.0°
C5	C6	C7	H7	46.0°	60.0°
C5	C6	H8	H9	118.4°	120.0°
C6	C5	H10	H11	118.9°	120.0°
C6	C5	N	H12	72.6°	56.0°
C5	N	C4	H12	121.3°	124.0°
C5	N	C4	C2	82.6°	180.0°
N	C5	C6	H8	46.9°	60.0°
N	C5	C6	H9	72.0°	60.0°
N	C5	H10	H11	118.9°	120.0°
C5	N	C4	H14	156.4°	60.0°
C5	N	C4	H15	38.4°	60.0°
N	C4	C2	C1	84.7°	105.0°
N	C4	C2	C3	94.8°	75.3°
N	C4	C2	H14	121.0°	120.0°
N	C4	C2	H15	121.0°	119.9°
C4	N	C5	H10	45.8°	60.0°
C4	N	C5	H11	73.5°	60.0°
N	C4	H14	H15	116.9°	119.9°
S	C	CL	C1	178.5°	179.9°
S	C	C1	C2	0.5°	0.1°
C	S	C3	C2	0.4°	0.1°
C	S	C3	CL1	179.0°	179.8°
S	C	C1	H16	179.6°	179.9°
C3	S	C	CL	178.2°	180.0°
C3	S	C	C1	0.5°	0.0°
S	C3	C2	C1	0.3°	0.3°
S	C3	C2	CL1	179.4°	180.0°
S	C3	C2	C4	179.3°	180.0°
CL	C	C1	C2	178.1°	179.8°
CL	C	C1	H16	1.8°	0.2°
C	C1	C2	H16	180.0°	180.0°
C	C1	C2	C3	0.1°	0.3°
C	C1	C2	C4	179.7°	180.0°
C1	C2	C3	C4	179.6°	179.7°
C1	C2	C3	CL1	179.1°	179.7°
C1	C2	C4	H14	36.3°	15.0°
C1	C2	C4	H15	154.3°	135.0°
C3	C2	C4	H14	144.2°	164.7°
C3	C2	C4	H15	26.2°	44.7°
C3	C2	C1	H16	179.9°	179.8°
CL1	C3	C2	C4	1.3°	0.0°
C2	C4	N	H12	38.7°	56.0°
C2	C4	H14	H15	116.9°	120.0°
C4	C2	C1	H16	0.3°	0.1°
H2	C12	C11	H3	0.4°	0.1°
H5	N1	C7	H6	109.1°	120.0°
H5	N1	C7	H7	131.6°	120.0°
H6	C7	C6	H8	74.2°	180.0°
H6	C7	C6	H9	44.7°	60.1°
H7	C7	C6	H8	166.6°	60.1°
H7	C7	C6	H9	74.5°	180.0°
H8	C6	C5	H10	167.3°	179.9°
H8	C6	C5	H11	73.4°	60.0°
H9	C6	C5	H10	48.3°	60.0°
H9	C6	C5	H11	167.6°	180.0°
H10	C5	N	H12	167.1°	176.0°
H11	C5	N	H12	47.8°	64.0°
H12	N	C4	H14	82.3°	176.0°
H12	N	C4	H15	159.7°	64.0°

Release date:	2014-04-30
Definition date:	2013-09-27
Last modified:	2014-04-25
Release status:	REL
Processing site:	RCSB
Derived from:	4MWB