R2S

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL1	C02	sing	1.74Å	1.72Å
C07	C02	doub	1.39Å	1.39Å	Aromatic
C07	C06	sing	1.37Å	1.37Å	Aromatic
C02	C03	sing	1.38Å	1.38Å	Aromatic
C06	C05	doub	1.41Å	1.40Å	Aromatic
C03	C04	doub	1.39Å	1.38Å	Aromatic
C05	C04	sing	1.40Å	1.38Å	Aromatic
C05	N08	sing	1.35Å	1.44Å	Aromatic
C04	S23	sing	1.76Å	1.65Å	Aromatic
N08	C09	doub	1.29Å	1.37Å	Aromatic
C18	C17	doub	1.36Å	1.39Å	Aromatic
C18	C19	sing	1.39Å	1.40Å	Aromatic
C17	C16	sing	1.41Å	1.40Å	Aromatic
C09	S23	sing	1.76Å	1.67Å	Aromatic
C09	N10	sing	1.38Å	1.40Å
C19	C20	doub	1.37Å	1.39Å	Aromatic
C16	C15	sing	1.45Å	1.52Å	Aromatic
C16	C21	doub	1.40Å	1.39Å	Aromatic
C15	C14	doub	1.32Å	1.43Å	Aromatic
N10	S11	sing	1.66Å	1.61Å
C20	C21	sing	1.40Å	1.40Å	Aromatic
C21	S22	sing	1.76Å	1.64Å	Aromatic
C14	S22	sing	1.75Å	1.62Å	Aromatic
C14	S11	sing	1.76Å	1.76Å
S11	O12	doub	1.42Å	1.40Å
S11	O13	doub	1.42Å	1.40Å
C03	H1	sing	1.08Å	1.08Å
C06	H2	sing	1.08Å	1.08Å
C07	H3	sing	1.08Å	1.08Å
N10	H4	sing	0.97Å	1.00Å
C15	H5	sing	1.08Å	1.08Å
C17	H6	sing	1.08Å	1.08Å
C18	H7	sing	1.08Å	1.08Å
C19	H8	sing	1.08Å	1.08Å
C20	H9	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL1	C02	C07	120.1°	120.0°
CL1	C02	C03	118.5°	120.1°
C02	C07	C06	119.3°	120.6°
C07	C02	C03	121.4°	119.9°
C02	C07	H3	120.3°	119.7°
C07	C06	C05	119.4°	120.5°
C07	C06	H2	120.3°	119.8°
C06	C07	H3	120.3°	119.7°
C02	C03	C04	119.4°	120.2°
C02	C03	H1	120.3°	119.9°
C06	C05	C04	121.1°	118.4°
C06	C05	N08	121.8°	128.7°
C05	C06	H2	120.3°	119.8°
C03	C04	C05	119.3°	120.4°
C03	C04	S23	134.3°	131.2°
C04	C03	H1	120.3°	119.9°
C04	C05	N08	117.0°	112.9°
C05	C04	S23	106.4°	108.4°
C05	N08	C09	108.1°	117.8°
C04	S23	C09	97.2°	90.4°
N08	C09	S23	111.4°	110.4°
N08	C09	N10	121.3°	124.8°
C17	C18	C19	122.1°	120.6°
C18	C17	C16	118.7°	120.4°
C18	C17	H6	120.7°	119.8°
C17	C18	H7	118.9°	119.7°
C18	C19	C20	118.9°	120.2°
C19	C18	H7	118.9°	119.7°
C18	C19	H8	120.5°	119.9°
C17	C16	C15	126.0°	129.3°
C17	C16	C21	119.5°	118.8°
C16	C17	H6	120.7°	119.8°
S23	C09	N10	127.3°	124.8°
C09	N10	S11	121.1°	120.0°
C09	N10	H4	106.5°	120.0°
C19	C20	C21	119.1°	120.2°
C20	C19	H8	120.5°	119.9°
C19	C20	H9	120.5°	119.9°
C15	C16	C21	114.5°	111.9°
C16	C15	C14	107.1°	114.9°
C16	C15	H5	126.4°	122.6°
C16	C21	C20	121.6°	119.8°
C16	C21	S22	106.9°	109.7°
C15	C14	S22	110.5°	111.4°
C15	C14	S11	128.1°	124.3°
C14	C15	H5	126.5°	122.5°
N10	S11	C14	103.2°	107.2°
N10	S11	O12	112.3°	106.4°
N10	S11	O13	110.6°	106.4°
S11	N10	H4	106.5°	120.0°
C20	C21	S22	131.5°	130.6°
C21	C20	H9	120.4°	119.9°
C21	S22	C14	101.0°	92.2°
S22	C14	S11	121.3°	124.3°
C14	S11	O12	112.0°	106.4°
C14	S11	O13	114.3°	106.4°
O12	S11	O13	104.6°	123.2°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL1	C02	C07	C03	179.8°	179.7°
CL1	C02	C07	C06	179.7°	179.7°
CL1	C02	C03	C04	179.8°	180.0°
CL1	C02	C03	H1	0.2°	0.0°
CL1	C02	C07	H3	0.3°	0.0°
C02	C07	C06	H3	180.0°	179.7°
C02	C07	C06	C05	0.2°	0.6°
C07	C02	C03	C04	0.4°	0.3°
C07	C02	C03	H1	179.6°	179.7°
C02	C07	C06	H2	179.8°	179.8°
C06	C07	C02	C03	0.5°	0.6°
C07	C06	C05	H2	180.0°	179.6°
C07	C06	C05	C04	0.2°	0.3°
C07	C06	C05	N08	179.0°	179.7°
C02	C03	C04	H1	180.0°	180.0°
C02	C03	C04	C05	0.0°	0.0°
C02	C03	C04	S23	180.0°	180.0°
C03	C02	C07	H3	179.5°	179.7°
C06	C05	C04	C03	0.3°	0.0°
C06	C05	C04	N08	179.3°	180.0°
C06	C05	C04	S23	179.7°	180.0°
C06	C05	N08	C09	179.6°	180.0°
C05	C06	C07	H3	179.8°	179.6°
C03	C04	C05	S23	180.0°	180.0°
C03	C04	C05	N08	179.0°	180.0°
C03	C04	S23	C09	179.5°	180.0°
C04	C05	N08	C09	1.1°	0.0°
C05	C04	S23	C09	0.5°	0.0°
C05	C04	C03	H1	180.0°	180.0°
C04	C05	C06	H2	179.8°	179.9°
N08	C05	C04	S23	1.0°	0.0°
C05	N08	C09	S23	0.7°	0.0°
C05	N08	C09	N10	177.8°	180.0°
N08	C05	C06	H2	1.0°	0.1°
C04	S23	C09	N08	0.2°	0.0°
C04	S23	C09	N10	178.3°	180.0°
S23	C04	C03	H1	0.0°	0.0°
N08	C09	S23	N10	178.4°	180.0°
N08	C09	N10	S11	157.7°	180.0°
N08	C09	N10	H4	36.0°	0.0°
C17	C18	C19	H7	180.0°	180.0°
C18	C17	C16	H6	180.0°	180.0°
C17	C18	C19	C20	0.8°	0.0°
C18	C17	C16	C15	179.7°	180.0°
C18	C17	C16	C21	0.1°	0.1°
C17	C18	C19	H8	179.3°	180.0°
C19	C18	C17	C16	0.5°	0.0°
C18	C19	C20	H8	180.0°	180.0°
C18	C19	C20	C21	0.5°	0.1°
C19	C18	C17	H6	179.5°	180.0°
C18	C19	C20	H9	179.5°	180.0°
C17	C16	C15	C21	179.6°	179.9°
C17	C16	C15	C14	179.7°	180.0°
C17	C16	C21	C20	0.2°	0.2°
C17	C16	C21	S22	179.7°	180.0°
C17	C16	C15	H5	0.3°	0.1°
C16	C17	C18	H7	179.5°	180.0°
S23	C09	N10	S11	24.1°	0.0°
S23	C09	N10	H4	145.7°	179.9°
C09	N10	S11	H4	121.6°	180.0°
C09	N10	S11	C14	55.9°	65.0°
C09	N10	S11	O12	64.9°	178.5°
C09	N10	S11	O13	178.7°	48.5°
C19	C20	C21	C16	0.1°	0.2°
C19	C20	C21	H9	180.0°	179.9°
C19	C20	C21	S22	179.3°	180.0°
C20	C19	C18	H7	179.3°	180.0°
C16	C15	C14	H5	180.0°	179.9°
C15	C16	C21	C20	179.5°	179.9°
C15	C16	C21	S22	0.0°	0.1°
C16	C15	C14	S22	0.1°	0.0°
C16	C15	C14	S11	178.0°	179.8°
C15	C16	C17	H6	0.3°	0.1°
C21	C16	C15	C14	0.1°	0.1°
C16	C21	C20	S22	179.4°	179.8°
C16	C21	S22	C14	0.0°	0.1°
C21	C16	C15	H5	179.9°	180.0°
C21	C16	C17	H6	179.9°	180.0°
C16	C21	C20	H9	179.9°	179.9°
C15	C14	S11	N10	48.3°	90.3°
C15	C14	S22	C21	0.1°	0.0°
C15	C14	S22	S11	178.3°	179.8°
C15	C14	S11	O12	169.3°	23.3°
C15	C14	S11	O13	71.9°	156.2°
N10	S11	C14	S22	129.6°	90.0°
N10	S11	C14	O12	121.0°	113.5°
N10	S11	C14	O13	120.2°	113.5°
N10	S11	O12	O13	120.0°	123.0°
C20	C21	S22	C14	179.5°	179.9°
C21	C20	C19	H8	179.5°	179.9°
C21	S22	C14	S11	178.2°	179.7°
S22	C21	C20	H9	0.7°	0.1°
S22	C14	S11	O12	8.6°	156.4°
S22	C14	S11	O13	110.2°	23.5°
S22	C14	C15	H5	179.9°	179.9°
C14	S11	O12	O13	124.4°	122.9°
C14	S11	N10	H4	65.7°	115.0°
S11	C14	C15	H5	2.0°	0.3°
O12	S11	N10	H4	173.5°	1.5°
O13	S11	N10	H4	57.1°	131.4°
H2	C06	C07	H3	0.2°	0.0°
H6	C17	C18	H7	0.5°	0.0°
H7	C18	C19	H8	0.7°	0.0°
H8	C19	C20	H9	0.5°	0.1°

Release date:	2014-12-17
Definition date:	2014-11-06
Last modified:	2014-12-12
Release status:	REL
Processing site:	RCSB
Derived from:	4RQV