0S6

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL1	C15	sing	1.74Å	1.76Å
C13	C15	doub	1.38Å	1.37Å	Aromatic
C13	C14	sing	1.38Å	1.42Å	Aromatic
C15	C16	sing	1.38Å	1.39Å	Aromatic
C26	O25	sing	1.45Å	1.44Å
C14	C12	doub	1.39Å	1.39Å	Aromatic
C16	C17	doub	1.38Å	1.38Å	Aromatic
O25	C23	sing	1.34Å	1.39Å
C12	C17	sing	1.40Å	1.39Å	Aromatic
C12	C8	sing	1.48Å	1.50Å
O24	C23	doub	1.21Å	1.22Å
C23	C22	sing	1.51Å	1.51Å
N10	C8	doub	1.29Å	1.31Å
N10	C20	sing	1.46Å	1.47Å
C8	C5	sing	1.48Å	1.48Å
C22	C20	sing	1.53Å	1.49Å
C20	C19	sing	1.51Å	1.50Å
C7	C4	sing	1.51Å	1.48Å
C5	C4	sing	1.45Å	1.43Å	Aromatic
C5	C3	doub	1.38Å	1.33Å	Aromatic
C4	C2	doub	1.32Å	1.42Å	Aromatic
C19	N21	doub	1.30Å	1.34Å	Aromatic
C19	N9	sing	1.36Å	1.38Å	Aromatic
N21	N27	sing	1.29Å	1.39Å	Aromatic
N9	C3	sing	1.40Å	1.46Å
N9	C11	sing	1.35Å	1.43Å	Aromatic
C3	S1	sing	1.71Å	1.71Å	Aromatic
N27	C11	doub	1.31Å	1.36Å	Aromatic
C2	C6	sing	1.51Å	1.52Å
C2	S1	sing	1.75Å	1.75Å	Aromatic
C11	C28	sing	1.51Å	1.50Å
C16	H1	sing	1.08Å	1.08Å
C17	H2	sing	1.08Å	1.08Å
C13	H3	sing	1.08Å	1.08Å
C14	H4	sing	1.08Å	1.08Å
C7	H6	sing	1.09Å	1.10Å
C7	H7	sing	1.09Å	1.10Å
C7	H8	sing	1.09Å	1.10Å
C6	H9	sing	1.09Å	1.10Å
C6	H10	sing	1.09Å	1.10Å
C6	H11	sing	1.09Å	1.10Å
C28	H12	sing	1.09Å	1.10Å
C28	H13	sing	1.09Å	1.10Å
C28	H14	sing	1.09Å	1.10Å
C20	H17	sing	1.09Å	1.10Å
C22	H18	sing	1.09Å	1.10Å
C22	H19	sing	1.09Å	1.10Å
C26	H20	sing	1.09Å	1.10Å
C26	H21	sing	1.09Å	1.10Å
C26	H22	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL1	C15	C13	117.6°	119.9°
CL1	C15	C16	119.0°	119.8°
C15	C13	C14	118.6°	120.1°
C13	C15	C16	123.4°	120.3°
C15	C13	H3	120.7°	119.9°
C13	C14	C12	119.0°	119.9°
C14	C13	H3	120.7°	120.0°
C13	C14	H4	120.5°	120.0°
C15	C16	C17	117.2°	120.1°
C15	C16	H1	121.4°	120.0°
C26	O25	C23	118.3°	117.0°
O25	C26	H20	109.5°	109.5°
O25	C26	H21	109.5°	109.5°
O25	C26	H22	109.5°	109.5°
C14	C12	C17	120.4°	119.8°
C14	C12	C8	119.0°	120.1°
C12	C14	H4	120.5°	120.1°
C16	C17	C12	121.3°	119.8°
C17	C16	H1	121.4°	119.9°
C16	C17	H2	119.3°	120.1°
O25	C23	O24	119.6°	120.0°
O25	C23	C22	112.8°	120.0°
C17	C12	C8	120.6°	120.1°
C12	C17	H2	119.4°	120.0°
C12	C8	N10	118.3°	117.0°
C12	C8	C5	115.9°	117.0°
O24	C23	C22	127.1°	120.0°
C23	C22	C20	108.3°	109.4°
C23	C22	H18	109.7°	109.5°
C23	C22	H19	109.7°	109.5°
C8	N10	C20	117.3°	122.4°
N10	C8	C5	123.8°	126.0°
N10	C20	C22	110.2°	109.5°
N10	C20	C19	105.7°	109.0°
N10	C20	H17	111.1°	109.5°
C8	C5	C4	124.1°	123.5°
C8	C5	C3	125.4°	124.8°
C22	C20	C19	107.9°	109.9°
C22	C20	H17	110.9°	109.5°
C20	C22	H18	109.7°	109.5°
C20	C22	H19	109.8°	109.5°
C20	C19	N21	130.2°	127.8°
C20	C19	N9	119.4°	125.1°
C19	C20	H17	110.8°	109.3°
C7	C4	C5	128.1°	123.0°
C7	C4	C2	119.8°	123.1°
C4	C7	H6	109.5°	109.5°
C4	C7	H7	109.5°	109.5°
C4	C7	H8	109.5°	109.5°
C4	C5	C3	110.5°	111.7°
C5	C4	C2	112.1°	113.9°
C5	C3	N9	122.8°	124.1°
C5	C3	S1	117.3°	111.0°
C4	C2	C6	130.7°	124.6°
C4	C2	S1	110.9°	110.7°
N21	C19	N9	110.1°	107.1°
C19	N21	N27	107.7°	109.7°
C19	N9	C3	123.4°	124.5°
C19	N9	C11	106.0°	106.5°
N21	N27	C11	109.2°	110.0°
C3	N9	C11	130.3°	128.9°
N9	C3	S1	119.9°	124.9°
N9	C11	N27	106.9°	106.7°
N9	C11	C28	125.6°	126.7°
C3	S1	C2	89.1°	92.6°
N27	C11	C28	127.5°	126.6°
C6	C2	S1	118.3°	124.6°
C2	C6	H9	109.5°	109.4°
C2	C6	H10	109.5°	109.5°
C2	C6	H11	109.4°	109.5°
C11	C28	H12	109.5°	109.5°
C11	C28	H13	109.5°	109.5°
C11	C28	H14	109.5°	109.5°
H6	C7	H7	109.4°	109.5°
H6	C7	H8	109.5°	109.5°
H7	C7	H8	109.5°	109.5°
H9	C6	H10	109.4°	109.4°
H9	C6	H11	109.5°	109.5°
H10	C6	H11	109.5°	109.5°
H12	C28	H13	109.5°	109.5°
H12	C28	H14	109.4°	109.4°
H13	C28	H14	109.4°	109.5°
H18	C22	H19	109.5°	109.5°
H20	C26	H21	109.4°	109.5°
H20	C26	H22	109.5°	109.5°
H21	C26	H22	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL1	C15	C13	C16	179.5°	179.8°
CL1	C15	C13	C14	179.7°	180.0°
CL1	C15	C16	C17	178.6°	180.0°
CL1	C15	C16	H1	1.4°	0.0°
CL1	C15	C13	H3	0.3°	0.0°
C15	C13	C14	H3	180.0°	179.9°
C15	C13	C14	C12	0.5°	0.1°
C13	C15	C16	C17	1.8°	0.2°
C13	C15	C16	H1	178.2°	179.8°
C15	C13	C14	H4	179.4°	179.9°
C14	C13	C15	C16	0.8°	0.2°
C13	C14	C12	H4	180.0°	180.0°
C13	C14	C12	C17	1.4°	0.3°
C13	C14	C12	C8	176.8°	180.0°
C15	C16	C17	H1	180.0°	180.0°
C15	C16	C17	C12	2.7°	0.0°
C15	C16	C17	H2	177.3°	179.9°
C16	C15	C13	H3	179.2°	179.7°
C26	O25	C23	O24	5.1°	0.0°
C26	O25	C23	C22	178.0°	180.0°
O25	C26	H20	H21	120.0°	120.0°
O25	C26	H20	H22	120.0°	120.0°
O25	C26	H21	H22	120.0°	120.0°
C14	C12	C17	C16	2.6°	0.3°
C14	C12	C17	C8	178.2°	179.7°
C14	C12	C8	N10	38.6°	32.5°
C14	C12	C8	C5	156.9°	147.7°
C14	C12	C17	H2	177.4°	179.8°
C12	C14	C13	H3	179.5°	180.0°
C16	C17	C12	H2	180.0°	179.9°
C16	C17	C12	C8	175.6°	180.0°
O25	C23	O24	C22	171.8°	180.0°
O25	C23	C22	C20	169.2°	180.0°
O25	C23	C22	H18	70.9°	60.0°
O25	C23	C22	H19	49.4°	60.1°
C23	O25	C26	H20	180.0°	180.0°
C23	O25	C26	H21	60.0°	60.0°
C23	O25	C26	H22	60.0°	60.0°
C17	C12	C8	N10	139.6°	147.2°
C17	C12	C8	C5	24.9°	32.6°
C12	C17	C16	H1	177.3°	180.0°
C17	C12	C14	H4	178.5°	179.6°
C12	C8	N10	C5	163.1°	179.7°
C12	C8	N10	C20	178.7°	175.1°
C12	C8	C5	C4	48.9°	37.3°
C12	C8	C5	C3	128.0°	142.3°
C8	C12	C17	H2	4.4°	0.1°
C8	C12	C14	H4	3.2°	0.1°
O24	C23	C22	C20	18.5°	0.0°
O24	C23	C22	H18	101.3°	120.0°
O24	C23	C22	H19	138.3°	120.0°
C23	C22	C20	N10	67.6°	65.0°
C23	C22	C20	H18	119.8°	120.0°
C23	C22	C20	H19	119.8°	120.0°
C23	C22	C20	C19	177.4°	175.3°
C23	C22	C20	H17	55.9°	55.2°
C23	C22	H18	H19	120.5°	120.0°
C8	N10	C20	C22	162.8°	57.5°
C8	N10	C20	C19	80.8°	62.8°
N10	C8	C5	C4	147.6°	143.0°
N10	C8	C5	C3	35.5°	37.5°
C8	N10	C20	H17	39.5°	177.7°
C20	N10	C8	C5	18.2°	5.2°
N10	C20	C22	C19	115.0°	119.7°
N10	C20	C22	H17	123.5°	120.2°
N10	C20	C19	H17	120.5°	119.7°
N10	C20	C19	N21	109.4°	119.8°
N10	C20	C19	N9	63.6°	59.6°
N10	C20	C22	H18	172.5°	55.0°
N10	C20	C22	H19	52.2°	175.0°
C8	C5	C4	C7	6.0°	1.7°
C8	C5	C4	C3	177.3°	179.6°
C8	C5	C4	C2	176.2°	178.3°
C8	C5	C3	N9	6.0°	3.9°
C8	C5	C3	S1	178.0°	177.7°
C22	C20	C19	H17	121.6°	120.2°
C22	C20	C19	N21	8.5°	120.2°
C22	C20	C19	N9	178.4°	60.4°
C20	C22	H18	H19	120.5°	120.0°
C20	C19	N21	N9	173.5°	179.5°
C20	C19	N21	N27	176.0°	179.1°
C20	C19	N9	C3	8.6°	1.3°
C20	C19	N9	C11	176.5°	179.0°
C19	C20	C22	H18	57.5°	64.7°
C19	C20	C22	H19	62.8°	55.3°
C7	C4	C5	C2	177.7°	180.0°
C7	C4	C5	C3	176.7°	178.6°
C7	C4	C2	C6	6.4°	0.2°
C7	C4	C2	S1	175.6°	179.8°
C4	C7	H6	H7	120.0°	120.0°
C4	C7	H6	H8	120.0°	120.0°
C4	C7	H7	H8	120.0°	120.0°
C4	C5	C3	N9	176.7°	176.5°
C4	C5	C3	S1	0.8°	1.9°
C5	C4	C2	C6	175.7°	179.8°
C5	C4	C2	S1	2.4°	0.2°
C5	C4	C7	H6	88.6°	95.2°
C5	C4	C7	H7	151.4°	144.8°
C5	C4	C7	H8	31.4°	24.8°
C3	C5	C4	C2	1.1°	1.4°
C5	C3	N9	C19	40.0°	33.8°
C5	C3	N9	S1	175.8°	178.2°
C5	C3	N9	C11	146.5°	146.5°
C5	C3	S1	C2	1.8°	1.5°
C4	C2	S1	C3	2.3°	0.8°
C4	C2	C6	S1	177.9°	180.0°
C2	C4	C7	H6	89.0°	84.8°
C2	C4	C7	H7	31.0°	35.2°
C2	C4	C7	H8	151.0°	155.2°
C4	C2	C6	H9	177.9°	90.0°
C4	C2	C6	H10	57.9°	150.0°
C4	C2	C6	H11	62.1°	30.0°
N21	C19	N9	C3	177.0°	179.2°
N21	C19	N9	C11	2.2°	0.6°
C19	N21	N27	C11	1.8°	0.1°
N21	C19	C20	H17	130.1°	0.1°
N9	C19	N21	N27	2.4°	0.4°
C19	N9	C3	C11	173.5°	179.7°
C19	N9	C3	S1	135.8°	144.4°
C19	N9	C11	N27	1.0°	0.5°
C19	N9	C11	C28	178.2°	179.5°
N9	C19	C20	H17	56.9°	179.3°
N21	N27	C11	N9	0.4°	0.2°
N21	N27	C11	C28	179.6°	179.8°
C3	N9	C11	N27	175.4°	179.3°
N9	C3	S1	C2	177.9°	176.9°
C3	N9	C11	C28	3.8°	0.7°
C11	N9	C3	S1	37.7°	35.3°
N9	C11	N27	C28	179.2°	180.0°
N9	C11	C28	H12	179.0°	90.0°
N9	C11	C28	H13	60.9°	150.0°
N9	C11	C28	H14	59.0°	30.0°
C3	S1	C2	C6	176.0°	179.3°
N27	C11	C28	H12	0.0°	90.1°
N27	C11	C28	H13	120.0°	30.0°
N27	C11	C28	H14	120.0°	150.0°
C2	C6	H9	H10	120.0°	120.0°
C2	C6	H9	H11	120.0°	120.0°
C2	C6	H10	H11	120.0°	120.1°
S1	C2	C6	H9	0.0°	90.0°
S1	C2	C6	H10	120.0°	30.0°
S1	C2	C6	H11	120.0°	150.1°
C11	C28	H12	H13	120.0°	120.0°
C11	C28	H12	H14	120.0°	119.9°
C11	C28	H13	H14	120.0°	120.0°
H1	C16	C17	H2	2.7°	0.0°
H3	C13	C14	H4	0.6°	0.0°
H6	C7	H7	H8	120.0°	120.0°
H9	C6	H10	H11	120.0°	120.0°
H12	C28	H13	H14	119.9°	120.0°
H17	C20	C22	H18	64.0°	175.2°
H17	C20	C22	H19	175.7°	64.8°
H20	C26	H21	H22	120.0°	120.0°

Release date:	2012-09-07
Definition date:	2012-05-16
Last modified:	2012-09-07
Release status:	REL
Processing site:	RCSB
Derived from:	4F3I