1O3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
BR1	C3	sing	1.89Å	1.87Å
C24	C23	doub	1.38Å	1.42Å	Aromatic
C24	C25	sing	1.38Å	1.42Å	Aromatic
C23	C22	sing	1.38Å	1.42Å	Aromatic
C25	C26	doub	1.38Å	1.42Å	Aromatic
C22	C21	doub	1.39Å	1.43Å	Aromatic
C3	C4	doub	1.38Å	1.43Å	Aromatic
C3	C2	sing	1.38Å	1.41Å	Aromatic
C26	C21	sing	1.39Å	1.43Å	Aromatic
C21	O20	sing	1.36Å	1.39Å
C4	C5	sing	1.38Å	1.41Å	Aromatic
C2	C1	doub	1.38Å	1.40Å	Aromatic
O20	C14	sing	1.36Å	1.40Å
O19	C17	doub	1.22Å	1.36Å
C5	C6	doub	1.38Å	1.43Å	Aromatic
C13	C14	doub	1.38Å	1.41Å	Aromatic
C13	C12	sing	1.40Å	1.43Å	Aromatic
C1	F27	sing	1.35Å	1.34Å
C1	C6	sing	1.38Å	1.42Å	Aromatic
C14	C15	sing	1.39Å	1.44Å	Aromatic
C17	C12	sing	1.47Å	1.47Å
C17	O18	sing	1.35Å	1.23Å
C6	S7	sing	1.76Å	1.76Å
C12	C11	doub	1.40Å	1.45Å	Aromatic
C15	C16	doub	1.38Å	1.42Å	Aromatic
C11	C16	sing	1.39Å	1.43Å	Aromatic
C11	N10	sing	1.39Å	1.45Å
S7	N10	sing	1.66Å	1.72Å
S7	O9	doub	1.42Å	1.47Å
S7	O8	doub	1.42Å	1.45Å
C2	H1	sing	1.08Å	1.08Å
C4	H2	sing	1.08Å	1.08Å
C5	H3	sing	1.08Å	1.08Å
N10	H4	sing	0.97Å	1.00Å
C13	H5	sing	1.08Å	1.08Å
C15	H6	sing	1.08Å	1.08Å
C16	H7	sing	1.08Å	1.08Å
O18	H8	sing	0.97Å	0.95Å
C22	H9	sing	1.08Å	1.08Å
C23	H10	sing	1.08Å	1.08Å
C24	H11	sing	1.08Å	1.08Å
C25	H12	sing	1.08Å	1.08Å
C26	H13	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
BR1	C3	C4	119.4°	120.0°
BR1	C3	C2	119.0°	120.0°
C23	C24	C25	120.4°	120.1°
C24	C23	C22	120.2°	120.1°
C24	C23	H10	119.9°	120.0°
C23	C24	H11	119.8°	119.9°
C24	C25	C26	119.6°	120.1°
C25	C24	H11	119.8°	119.9°
C24	C25	H12	120.2°	120.0°
C23	C22	C21	119.6°	119.9°
C23	C22	H9	120.2°	120.1°
C22	C23	H10	119.9°	120.0°
C25	C26	C21	120.2°	119.9°
C26	C25	H12	120.2°	120.0°
C25	C26	H13	119.9°	120.0°
C22	C21	C26	120.1°	119.9°
C22	C21	O20	123.9°	120.1°
C21	C22	H9	120.2°	120.0°
C4	C3	C2	121.6°	120.0°
C3	C4	C5	119.1°	120.1°
C3	C4	H2	120.4°	120.0°
C3	C2	C1	119.2°	119.9°
C3	C2	H1	120.4°	120.0°
C26	C21	O20	115.9°	120.0°
C21	C26	H13	119.9°	120.1°
C21	O20	C14	120.6°	118.1°
C4	C5	C6	119.4°	120.0°
C5	C4	H2	120.5°	119.9°
C4	C5	H3	120.3°	120.1°
C2	C1	F27	116.9°	120.0°
C2	C1	C6	120.7°	120.0°
C1	C2	H1	120.4°	120.1°
O20	C14	C13	115.5°	119.9°
O20	C14	C15	124.5°	119.8°
O19	C17	C12	112.0°	120.0°
O19	C17	O18	122.8°	120.0°
C5	C6	C1	120.0°	120.0°
C5	C6	S7	120.4°	120.0°
C6	C5	H3	120.3°	119.9°
C14	C13	C12	120.8°	119.9°
C13	C14	C15	120.0°	120.3°
C14	C13	H5	119.6°	120.1°
C13	C12	C17	118.3°	120.2°
C13	C12	C11	119.7°	119.6°
C12	C13	H5	119.6°	120.1°
F27	C1	C6	122.4°	120.0°
C1	C6	S7	119.6°	120.0°
C14	C15	C16	120.0°	120.4°
C14	C15	H6	120.0°	119.8°
C12	C17	O18	125.2°	120.1°
C17	C12	C11	122.1°	120.2°
C17	O18	H8	109.5°	117.1°
C6	S7	N10	108.4°	107.2°
C6	S7	O9	105.4°	106.4°
C6	S7	O8	107.1°	106.3°
C12	C11	C16	118.9°	119.8°
C12	C11	N10	122.9°	120.1°
C15	C16	C11	120.7°	120.1°
C16	C15	H6	120.0°	119.8°
C15	C16	H7	119.7°	120.0°
C16	C11	N10	118.3°	120.1°
C11	C16	H7	119.6°	120.0°
C11	N10	S7	123.4°	120.0°
C11	N10	H4	105.9°	120.0°
N10	S7	O9	109.9°	106.5°
N10	S7	O8	109.4°	106.4°
S7	N10	H4	105.9°	120.0°
O9	S7	O8	116.3°	123.2°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
BR1	C3	C4	C2	179.8°	180.0°
BR1	C3	C4	C5	179.4°	180.0°
BR1	C3	C2	C1	179.6°	180.0°
BR1	C3	C2	H1	0.4°	0.0°
BR1	C3	C4	H2	0.7°	0.1°
C23	C24	C25	H11	180.0°	179.9°
C24	C23	C22	H10	180.0°	179.9°
C23	C24	C25	C26	0.1°	0.2°
C24	C23	C22	C21	0.0°	0.0°
C24	C23	C22	H9	180.0°	179.9°
C23	C24	C25	H12	179.9°	180.0°
C25	C24	C23	C22	0.0°	0.0°
C24	C25	C26	H12	180.0°	179.8°
C24	C25	C26	C21	0.0°	0.5°
C25	C24	C23	H10	179.9°	180.0°
C24	C25	C26	H13	180.0°	179.9°
C23	C22	C21	H9	180.0°	179.9°
C23	C22	C21	C26	0.1°	0.3°
C23	C22	C21	O20	180.0°	180.0°
C22	C23	C24	H11	180.0°	179.9°
C25	C26	C21	C22	0.0°	0.5°
C25	C26	C21	H13	180.0°	179.5°
C25	C26	C21	O20	180.0°	179.7°
C26	C25	C24	H11	179.9°	179.8°
C22	C21	C26	O20	180.0°	179.8°
C22	C21	O20	C14	41.3°	175.9°
C21	C22	C23	H10	180.0°	179.9°
C22	C21	C26	H13	179.9°	179.9°
C3	C4	C5	H2	180.0°	180.0°
C4	C3	C2	C1	0.2°	0.0°
C3	C4	C5	C6	0.3°	0.3°
C4	C3	C2	H1	179.8°	180.0°
C3	C4	C5	H3	179.7°	180.0°
C2	C3	C4	C5	0.4°	0.0°
C3	C2	C1	H1	180.0°	180.0°
C3	C2	C1	F27	179.9°	180.0°
C3	C2	C1	C6	0.1°	0.3°
C2	C3	C4	H2	179.6°	180.0°
C26	C21	O20	C14	138.7°	4.4°
C26	C21	C22	H9	180.0°	179.8°
C21	C26	C25	H12	180.0°	179.7°
C21	O20	C14	C13	124.1°	102.6°
C21	O20	C14	C15	56.3°	77.3°
O20	C21	C22	H9	0.0°	0.1°
O20	C21	C26	H13	0.0°	0.2°
C4	C5	C6	H3	180.0°	179.7°
C4	C5	C6	C1	0.0°	0.6°
C4	C5	C6	S7	179.4°	179.7°
C2	C1	C6	C5	0.2°	0.5°
C2	C1	F27	C6	180.0°	179.8°
C2	C1	C6	S7	179.2°	179.7°
O20	C14	C13	C15	179.7°	179.9°
O20	C14	C13	C12	179.7°	180.0°
O20	C14	C15	C16	179.6°	179.9°
O20	C14	C13	H5	0.3°	0.0°
O20	C14	C15	H6	0.4°	0.0°
O19	C17	C12	C13	19.9°	179.9°
O19	C17	C12	O18	179.8°	180.0°
O19	C17	C12	C11	159.9°	0.0°
O19	C17	O18	H8	0.0°	0.0°
C5	C6	C1	F27	179.8°	179.7°
C5	C6	C1	S7	179.4°	179.7°
C5	C6	S7	N10	104.9°	115.3°
C5	C6	S7	O9	12.8°	1.7°
C5	C6	S7	O8	137.2°	131.2°
C6	C5	C4	H2	179.7°	179.8°
C14	C13	C12	H5	180.0°	180.0°
C14	C13	C12	C17	179.9°	180.0°
C14	C13	C12	C11	0.1°	0.0°
C13	C14	C15	C16	0.8°	0.0°
C13	C14	C15	H6	179.2°	179.9°
C12	C13	C14	C15	0.6°	0.0°
C13	C12	C17	C11	179.8°	179.9°
C13	C12	C17	O18	160.3°	0.0°
C13	C12	C11	C16	0.2°	0.0°
C13	C12	C11	N10	179.6°	179.7°
F27	C1	C6	S7	0.7°	0.1°
F27	C1	C2	H1	0.1°	0.0°
C1	C6	S7	N10	75.7°	64.9°
C1	C6	S7	O9	166.7°	178.5°
C1	C6	S7	O8	42.2°	48.6°
C6	C1	C2	H1	179.9°	179.8°
C1	C6	C5	H3	180.0°	179.7°
C14	C15	C16	H6	180.0°	179.9°
C14	C15	C16	C11	0.4°	0.0°
C15	C14	C13	H5	179.4°	180.0°
C14	C15	C16	H7	179.5°	179.8°
C17	C12	C11	C16	179.6°	180.0°
C17	C12	C11	N10	0.6°	0.3°
C17	C12	C13	H5	0.0°	0.0°
C12	C17	O18	H8	179.7°	180.0°
O18	C17	C12	C11	19.9°	180.0°
C6	S7	N10	C11	54.7°	66.3°
C6	S7	N10	O9	114.7°	113.6°
C6	S7	N10	O8	116.5°	113.5°
C6	S7	O9	O8	118.5°	122.9°
S7	C6	C5	H3	0.6°	0.0°
C6	S7	N10	H4	67.2°	113.7°
C12	C11	C16	C15	0.0°	0.0°
C12	C11	C16	N10	179.8°	179.7°
C12	C11	N10	S7	122.4°	114.0°
C12	C11	N10	H4	0.6°	66.0°
C11	C12	C13	H5	179.9°	180.0°
C12	C11	C16	H7	180.0°	179.7°
C15	C16	C11	H7	180.0°	179.8°
C15	C16	C11	N10	179.8°	179.7°
C16	C11	N10	S7	57.4°	65.7°
C16	C11	N10	H4	179.3°	114.3°
C11	C16	C15	H6	179.5°	179.9°
C11	N10	S7	H4	121.9°	180.0°
C11	N10	S7	O9	60.0°	179.9°
C11	N10	S7	O8	171.2°	47.2°
N10	C11	C16	H7	0.2°	0.0°
N10	S7	O9	O8	124.9°	123.0°
O9	S7	N10	H4	178.1°	0.1°
O8	S7	N10	H4	49.3°	132.9°
H2	C4	C5	H3	0.3°	0.1°
H6	C15	C16	H7	0.5°	0.3°
H9	C22	C23	H10	0.0°	0.0°
H10	C23	C24	H11	0.1°	0.0°
H11	C24	C25	H12	0.1°	0.0°
H12	C25	C26	H13	0.0°	0.2°

Release date:	2013-11-27
Definition date:	2013-04-08
Last modified:	2013-11-22
Release status:	REL
Processing site:	RCSB
Derived from:	4JU4