5J5

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL	C1	sing	1.80Å	1.79Å
C1	C	sing	1.51Å	1.51Å
C	O	doub	1.21Å	1.22Å
C	N	sing	1.35Å	1.36Å
N	C2	sing	1.39Å	1.37Å
O6	S1	doub	1.42Å	1.62Å
C2	C3	doub	1.39Å	1.40Å	Aromatic
C2	C13	sing	1.39Å	1.41Å	Aromatic
O4	S1	doub	1.42Å	1.43Å
C3	C4	sing	1.38Å	1.39Å	Aromatic
S1	C13	sing	1.76Å	1.62Å
S1	O5	sing	1.52Å	1.44Å
C13	C12	doub	1.38Å	1.41Å	Aromatic
C4	C5	doub	1.40Å	1.39Å	Aromatic
C12	C5	sing	1.40Å	1.40Å	Aromatic
C5	N1	sing	1.36Å	1.41Å
N1	N2	doub	1.29Å	1.25Å
N2	C6	sing	1.37Å	1.41Å
C6	C11	doub	1.40Å	1.40Å	Aromatic
C6	C7	sing	1.40Å	1.39Å	Aromatic
C11	C10	sing	1.38Å	1.40Å	Aromatic
C7	C8	doub	1.38Å	1.40Å	Aromatic
C10	C9	doub	1.38Å	1.40Å	Aromatic
C8	C9	sing	1.38Å	1.39Å	Aromatic
C9	S	sing	1.76Å	1.62Å
S	O3	doub	1.42Å	1.62Å
S	O1	doub	1.42Å	1.44Å
S	O2	sing	1.52Å	1.43Å
N	H1	sing	0.97Å	1.00Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C12	H4	sing	1.08Å	1.08Å
C4	H5	sing	1.08Å	1.08Å
C3	H6	sing	1.08Å	1.08Å
C11	H7	sing	1.08Å	1.08Å
C10	H8	sing	1.08Å	1.08Å
C8	H9	sing	1.08Å	1.08Å
C7	H10	sing	1.08Å	1.08Å
O5	H11	sing	0.97Å	0.95Å
O2	H12	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL	C1	C	112.7°	109.5°
CL	C1	H2	108.7°	109.5°
CL	C1	H3	108.7°	109.5°
C1	C	O	115.1°	120.0°
C1	C	N	118.0°	120.0°
C	C1	H2	108.6°	109.5°
C	C1	H3	108.6°	109.4°
O	C	N	126.9°	120.0°
C	N	C2	127.3°	120.0°
C	N	H1	116.4°	120.0°
N	C2	C3	121.3°	119.9°
N	C2	C13	120.1°	119.9°
C2	N	H1	116.4°	120.0°
O6	S1	O4	109.8°	123.2°
O6	S1	C13	105.9°	106.4°
O6	S1	O5	109.5°	106.3°
C3	C2	C13	118.6°	120.2°
C2	C3	C4	122.1°	120.1°
C2	C3	H6	118.9°	120.0°
C2	C13	S1	121.9°	120.0°
C2	C13	C12	118.8°	120.1°
O4	S1	C13	110.2°	106.4°
O4	S1	O5	112.1°	106.4°
C3	C4	C5	119.9°	119.9°
C3	C4	H5	120.0°	120.1°
C4	C3	H6	119.0°	119.9°
C13	S1	O5	109.2°	107.2°
S1	C13	C12	119.3°	120.0°
S1	O5	H11	109.5°	114.0°
C13	C12	C5	121.7°	120.0°
C13	C12	H4	119.2°	120.0°
C4	C5	C12	118.9°	119.8°
C4	C5	N1	119.0°	120.1°
C5	C4	H5	120.1°	120.0°
C12	C5	N1	122.0°	120.1°
C5	C12	H4	119.2°	120.1°
C5	N1	N2	122.4°	120.0°
N1	N2	C6	121.3°	120.0°
N2	C6	C11	122.5°	120.1°
N2	C6	C7	119.1°	120.2°
C11	C6	C7	118.4°	119.7°
C6	C11	C10	120.9°	119.8°
C6	C11	H7	119.6°	120.1°
C6	C7	C8	120.4°	119.8°
C6	C7	H10	119.8°	120.1°
C11	C10	C9	120.7°	120.2°
C10	C11	H7	119.5°	120.1°
C11	C10	H8	119.6°	119.9°
C7	C8	C9	121.8°	120.1°
C7	C8	H9	119.1°	119.9°
C8	C7	H10	119.8°	120.1°
C10	C9	C8	117.8°	120.4°
C10	C9	S	122.9°	119.8°
C9	C10	H8	119.6°	119.9°
C8	C9	S	119.3°	119.8°
C9	C8	H9	119.1°	119.9°
C9	S	O3	110.2°	106.4°
C9	S	O1	105.5°	106.4°
C9	S	O2	110.0°	107.2°
O3	S	O1	108.7°	123.1°
O3	S	O2	110.4°	106.4°
O1	S	O2	111.8°	106.4°
S	O2	H12	109.5°	114.1°
H2	C1	H3	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL	C1	C	H2	120.5°	120.0°
CL	C1	C	H3	120.5°	120.0°
CL	C1	C	O	170.7°	0.0°
CL	C1	C	N	10.3°	180.0°
CL	C1	H2	H3	118.6°	120.0°
C1	C	O	N	179.0°	180.0°
C1	C	N	C2	177.4°	174.3°
C1	C	N	H1	2.7°	5.8°
C	C1	H2	H3	118.5°	120.0°
O	C	N	C2	1.6°	5.7°
O	C	N	H1	178.4°	174.2°
O	C	C1	H2	50.2°	120.0°
O	C	C1	H3	68.8°	120.0°
C	N	C2	H1	180.0°	180.0°
C	N	C2	C3	3.4°	34.9°
C	N	C2	C13	176.8°	145.1°
N	C	C1	H2	130.8°	60.0°
N	C	C1	H3	110.2°	60.0°
N	C2	C3	C13	179.8°	180.0°
N	C2	C3	C4	179.9°	180.0°
N	C2	C13	S1	0.3°	0.0°
N	C2	C13	C12	179.7°	179.7°
N	C2	C3	H6	0.0°	0.0°
O6	S1	C13	C2	48.4°	20.2°
O6	S1	O4	C13	116.2°	123.0°
O6	S1	O4	O5	121.9°	122.9°
O6	S1	C13	O5	117.8°	113.5°
O6	S1	C13	C12	131.1°	160.1°
O6	S1	O5	H11	122.1°	66.5°
C2	C3	C4	H6	180.0°	180.0°
C3	C2	C13	S1	179.5°	180.0°
C3	C2	C13	C12	0.1°	0.3°
C2	C3	C4	C5	0.7°	0.3°
C3	C2	N	H1	176.6°	145.2°
C2	C3	C4	H5	179.3°	180.0°
C2	C13	S1	O4	70.3°	153.1°
C13	C2	C3	C4	0.3°	0.0°
C2	C13	S1	C12	179.4°	179.7°
C2	C13	S1	O5	166.1°	93.3°
C2	C13	C12	C5	1.4°	0.3°
C13	C2	N	H1	3.3°	34.8°
C2	C13	C12	H4	178.6°	179.7°
C13	C2	C3	H6	179.8°	180.0°
O4	S1	C13	O5	123.6°	113.6°
O4	S1	C13	C12	110.3°	27.2°
O4	S1	O5	H11	0.0°	66.4°
C3	C4	C5	H5	180.0°	179.7°
C3	C4	C5	C12	1.9°	0.2°
C3	C4	C5	N1	178.4°	179.7°
S1	C13	C12	C5	179.1°	180.0°
S1	C13	C12	H4	0.8°	0.0°
C13	S1	O5	H11	122.4°	180.0°
O5	S1	C13	C12	13.3°	86.4°
C13	C12	C5	C4	2.3°	0.1°
C13	C12	C5	H4	180.0°	179.9°
C13	C12	C5	N1	178.7°	180.0°
C4	C5	C12	N1	176.4°	179.9°
C4	C5	N1	N2	152.0°	0.1°
C4	C5	C12	H4	177.7°	180.0°
C5	C4	C3	H6	179.3°	179.7°
C12	C5	N1	N2	31.6°	180.0°
C12	C5	C4	H5	178.1°	180.0°
C5	N1	N2	C6	177.8°	180.0°
N1	C5	C12	H4	1.3°	0.1°
N1	C5	C4	H5	1.6°	0.1°
N1	N2	C6	C11	4.4°	180.0°
N1	N2	C6	C7	173.8°	0.3°
N2	C6	C11	C7	178.3°	179.7°
N2	C6	C11	C10	179.1°	180.0°
N2	C6	C7	C8	179.2°	179.8°
N2	C6	C11	H7	0.9°	0.1°
N2	C6	C7	H10	0.8°	0.0°
C6	C11	C10	H7	180.0°	179.9°
C11	C6	C7	C8	0.8°	0.5°
C6	C11	C10	C9	0.0°	0.0°
C6	C11	C10	H8	180.0°	180.0°
C11	C6	C7	H10	179.2°	179.7°
C7	C6	C11	C10	0.9°	0.3°
C6	C7	C8	H10	180.0°	179.8°
C6	C7	C8	C9	0.0°	0.5°
C7	C6	C11	H7	179.2°	179.8°
C6	C7	C8	H9	180.0°	179.8°
C11	C10	C9	H8	180.0°	180.0°
C11	C10	C9	C8	0.8°	0.0°
C11	C10	C9	S	179.2°	180.0°
C7	C8	C9	C10	0.8°	0.3°
C7	C8	C9	H9	180.0°	179.7°
C7	C8	C9	S	179.3°	179.7°
C10	C9	C8	S	178.5°	180.0°
C10	C9	S	O3	24.8°	23.6°
C10	C9	S	O1	92.4°	156.5°
C10	C9	S	O2	146.8°	90.0°
C9	C10	C11	H7	180.0°	179.9°
C10	C9	C8	H9	179.2°	180.0°
C8	C9	S	O3	156.8°	156.4°
C8	C9	S	O1	86.0°	23.6°
C8	C9	S	O2	34.8°	90.0°
C8	C9	C10	H8	179.2°	180.0°
C9	C8	C7	H10	180.0°	179.7°
C9	S	O3	O1	115.2°	122.9°
C9	S	O3	O2	121.8°	114.1°
C9	S	O1	O2	119.7°	114.1°
S	C9	C10	H8	0.8°	0.0°
S	C9	C8	H9	0.7°	0.0°
C9	S	O2	H12	117.0°	179.9°
O3	S	O1	O2	122.1°	123.0°
O3	S	O2	H12	121.2°	66.4°
O1	S	O2	H12	0.0°	66.5°
H5	C4	C3	H6	0.7°	0.0°
H7	C11	C10	H8	0.0°	0.1°
H9	C8	C7	H10	0.0°	0.0°

Release date:	2016-10-12
Definition date:	2015-09-29
Last modified:	2016-10-07
Release status:	REL
Processing site:	EBI
Derived from:	5E0R