R1S

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL1	C02	sing	1.74Å	1.74Å
C07	C02	doub	1.39Å	1.40Å	Aromatic
C07	C06	sing	1.37Å	1.39Å	Aromatic
C02	C03	sing	1.38Å	1.39Å	Aromatic
C06	C05	doub	1.41Å	1.41Å	Aromatic
C03	C04	doub	1.39Å	1.38Å	Aromatic
C05	C04	sing	1.40Å	1.39Å	Aromatic
C05	N08	sing	1.35Å	1.46Å	Aromatic
C04	S23	sing	1.76Å	1.65Å	Aromatic
C19	C20	doub	1.39Å	1.41Å	Aromatic
C19	C18	sing	1.37Å	1.40Å	Aromatic
C20	C21	sing	1.36Å	1.37Å	Aromatic
N08	C09	doub	1.29Å	1.38Å	Aromatic
C18	C17	doub	1.40Å	1.39Å	Aromatic
C21	C22	doub	1.41Å	1.41Å	Aromatic
S23	C09	sing	1.76Å	1.67Å	Aromatic
C09	N10	sing	1.38Å	1.42Å
C17	C22	sing	1.40Å	1.40Å	Aromatic
C17	S16	sing	1.76Å	1.66Å	Aromatic
C22	C14	sing	1.45Å	1.50Å	Aromatic
O12	S11	doub	1.42Å	1.44Å
N10	S11	sing	1.66Å	1.61Å
C14	S11	sing	1.76Å	1.76Å
C14	C15	doub	1.32Å	1.43Å	Aromatic
S16	C15	sing	1.75Å	1.65Å	Aromatic
S11	O13	doub	1.42Å	1.43Å
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
C18	H6	sing	1.08Å	1.08Å
C19	H7	sing	1.08Å	1.08Å
C20	H8	sing	1.08Å	1.08Å
C21	H9	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL1	C02	C07	122.4°	120.1°
CL1	C02	C03	116.6°	120.0°
C02	C07	C06	119.8°	120.6°
C07	C02	C03	121.0°	119.9°
C02	C07	H3	120.1°	119.7°
C07	C06	C05	119.2°	120.5°
C07	C06	H2	120.4°	119.7°
C06	C07	H3	120.1°	119.8°
C02	C03	C04	119.0°	120.2°
C02	C03	H1	120.5°	119.9°
C06	C05	C04	119.8°	118.4°
C06	C05	N08	124.5°	128.7°
C05	C06	H2	120.4°	119.8°
C03	C04	C05	121.1°	120.5°
C03	C04	S23	132.5°	131.1°
C04	C03	H1	120.5°	119.9°
C04	C05	N08	115.7°	112.9°
C05	C04	S23	106.4°	108.4°
C05	N08	C09	109.4°	117.9°
C04	S23	C09	98.6°	90.4°
C20	C19	C18	122.5°	120.2°
C19	C20	C21	118.9°	120.6°
C20	C19	H7	118.7°	119.9°
C19	C20	H8	120.6°	119.8°
C19	C18	C17	118.6°	120.2°
C19	C18	H6	120.7°	119.9°
C18	C19	H7	118.8°	119.9°
C20	C21	C22	118.8°	120.5°
C21	C20	H8	120.6°	119.7°
C20	C21	H9	120.6°	119.8°
N08	C09	S23	109.9°	110.4°
N08	C09	N10	127.5°	124.8°
C18	C17	C22	118.9°	119.8°
C18	C17	S16	134.2°	130.6°
C17	C18	H6	120.7°	119.9°
C21	C22	C17	122.3°	118.8°
C21	C22	C14	123.7°	129.3°
C22	C21	H9	120.6°	119.7°
S23	C09	N10	122.6°	124.8°
C09	N10	S11	122.0°	120.0°
C09	N10	H4	106.2°	120.0°
C22	C17	S16	107.0°	109.6°
C17	C22	C14	114.0°	111.9°
C17	S16	C15	100.8°	92.2°
C22	C14	S11	124.1°	122.6°
C22	C14	C15	109.8°	114.8°
O12	S11	N10	112.3°	106.4°
O12	S11	C14	115.3°	106.4°
O12	S11	O13	102.3°	123.2°
N10	S11	C14	99.7°	107.2°
N10	S11	O13	113.7°	106.4°
S11	N10	H4	106.2°	120.0°
S11	C14	C15	126.0°	122.6°
C14	S11	O13	114.1°	106.4°
C14	C15	S16	108.4°	111.4°
C14	C15	H5	125.8°	124.3°
S16	C15	H5	125.7°	124.3°

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	179.9°	179.7°
CL1	C02	C03	C04	179.7°	180.0°
CL1	C02	C03	H1	0.3°	0.0°
CL1	C02	C07	H3	0.1°	0.0°
C02	C07	C06	H3	180.0°	179.7°
C02	C07	C06	C05	0.1°	0.6°
C07	C02	C03	C04	0.2°	0.3°
C07	C02	C03	H1	179.8°	179.8°
C02	C07	C06	H2	179.9°	179.7°
C06	C07	C02	C03	0.1°	0.6°
C07	C06	C05	H2	180.0°	179.7°
C07	C06	C05	C04	0.2°	0.3°
C07	C06	C05	N08	179.6°	179.7°
C02	C03	C04	H1	180.0°	180.0°
C02	C03	C04	C05	0.5°	0.0°
C02	C03	C04	S23	179.4°	180.0°
C03	C02	C07	H3	179.9°	179.7°
C06	C05	C04	C03	0.5°	0.0°
C06	C05	C04	N08	179.4°	180.0°
C06	C05	C04	S23	179.7°	180.0°
C06	C05	N08	C09	179.4°	180.0°
C05	C06	C07	H3	179.9°	179.7°
C03	C04	C05	S23	179.1°	180.0°
C03	C04	C05	N08	179.9°	180.0°
C03	C04	S23	C09	179.8°	180.0°
C04	C05	N08	C09	0.0°	0.1°
C05	C04	S23	C09	1.2°	0.0°
C05	C04	C03	H1	179.5°	180.0°
C04	C05	C06	H2	179.8°	180.0°
N08	C05	C04	S23	0.9°	0.1°
C05	N08	C09	S23	0.9°	0.0°
C05	N08	C09	N10	177.9°	180.0°
N08	C05	C06	H2	0.4°	0.0°
C04	S23	C09	N08	1.3°	0.0°
C04	S23	C09	N10	177.6°	180.0°
S23	C04	C03	H1	0.6°	0.0°
C20	C19	C18	H7	180.0°	180.0°
C19	C20	C21	H8	180.0°	180.0°
C20	C19	C18	C17	0.7°	0.1°
C19	C20	C21	C22	0.3°	0.1°
C20	C19	C18	H6	179.4°	180.0°
C19	C20	C21	H9	179.7°	180.0°
C18	C19	C20	C21	0.4°	0.0°
C19	C18	C17	H6	180.0°	179.9°
C19	C18	C17	C22	0.8°	0.1°
C19	C18	C17	S16	180.0°	179.5°
C18	C19	C20	H8	179.6°	180.0°
C20	C21	C22	H9	180.0°	179.9°
C20	C21	C22	C17	0.5°	0.1°
C20	C21	C22	C14	178.9°	180.0°
C21	C20	C19	H7	179.6°	180.0°
N08	C09	S23	N10	178.8°	180.0°
N08	C09	N10	S11	62.7°	174.9°
N08	C09	N10	H4	59.0°	5.0°
C18	C17	C22	C21	0.8°	0.0°
C18	C17	C22	S16	179.4°	179.7°
C18	C17	C22	C14	178.7°	180.0°
C18	C17	S16	C15	179.0°	179.8°
C17	C18	C19	H7	179.3°	179.9°
C21	C22	C17	C14	179.4°	179.9°
C21	C22	C17	S16	179.9°	179.7°
C21	C22	C14	S11	1.4°	0.1°
C21	C22	C14	C15	179.6°	179.7°
C22	C21	C20	H8	179.7°	179.9°
S23	C09	N10	S11	118.7°	5.1°
S23	C09	N10	H4	119.6°	175.0°
C09	N10	S11	O12	58.8°	178.5°
C09	N10	S11	H4	121.7°	179.9°
C09	N10	S11	C14	63.8°	65.0°
C09	N10	S11	O13	174.3°	48.5°
C17	C22	C14	S11	179.1°	179.8°
C17	C22	C14	C15	0.9°	0.4°
C22	C17	S16	C15	0.2°	0.2°
C22	C17	C18	H6	179.2°	180.0°
C17	C22	C21	H9	179.5°	180.0°
S16	C17	C22	C14	0.7°	0.4°
C17	S16	C15	C14	0.3°	0.0°
C17	S16	C15	H5	179.7°	180.0°
S16	C17	C18	H6	0.0°	0.4°
C22	C14	S11	O12	3.7°	49.7°
C22	C14	S11	N10	124.1°	63.8°
C22	C14	S11	C15	177.9°	179.8°
C22	C14	C15	S16	0.7°	0.2°
C22	C14	S11	O13	114.3°	177.3°
C22	C14	C15	H5	179.3°	179.8°
C14	C22	C21	H9	1.1°	0.0°
O12	S11	N10	C14	122.6°	113.6°
O12	S11	N10	O13	115.6°	133.0°
O12	S11	C14	O13	118.0°	132.9°
O12	S11	C14	C15	174.2°	130.5°
O12	S11	N10	H4	62.9°	1.5°
N10	S11	C14	O13	121.6°	113.5°
N10	S11	C14	C15	53.8°	115.9°
S11	C14	C15	S16	178.9°	180.0°
C14	S11	N10	H4	174.5°	115.1°
S11	C14	C15	H5	1.1°	0.0°
C14	C15	S16	H5	180.0°	180.0°
C15	C14	S11	O13	67.8°	2.4°
O13	S11	N10	H4	52.6°	131.4°
H2	C06	C07	H3	0.1°	0.0°
H6	C18	C19	H7	0.7°	0.0°
H7	C19	C20	H8	0.4°	0.0°
H8	C20	C21	H9	0.3°	0.0°

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