BB3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
BR22	C13	sing	1.89Å	1.87Å
C13	C14	doub	1.39Å	1.46Å	Aromatic
C13	C12	sing	1.38Å	1.40Å	Aromatic
C14	O20	sing	1.36Å	1.25Å
C14	C15	sing	1.39Å	1.46Å	Aromatic
O20	H20	sing	0.97Å	0.95Å
C15	BR21	sing	1.89Å	1.87Å
C15	C16	doub	1.38Å	1.39Å	Aromatic
C16	C11	sing	1.40Å	1.39Å	Aromatic
C16	H16	sing	1.08Å	1.10Å
C12	C11	doub	1.40Å	1.40Å	Aromatic
C12	H12	sing	1.08Å	1.10Å
C11	C03	sing	1.48Å	1.50Å
C03	O19	doub	1.22Å	1.23Å
C03	C9	sing	1.47Å	1.34Å
C9	C8	doub	1.36Å	1.35Å	Aromatic
C9	C5	sing	1.48Å	1.49Å	Aromatic
C8	C17	sing	1.51Å	1.51Å
C8	O7	sing	1.34Å	1.46Å	Aromatic
C17	C18	sing	1.53Å	1.52Å
C17	H171	sing	1.09Å	1.11Å
C17	H172	sing	1.09Å	1.12Å
C18	H181	sing	1.09Å	1.12Å
C18	H182	sing	1.09Å	1.11Å
C18	H183	sing	1.09Å	1.11Å
C5	C6	doub	1.39Å	1.38Å	Aromatic
C5	C4	sing	1.40Å	1.45Å	Aromatic
C6	C1	sing	1.38Å	1.39Å	Aromatic
C6	H6	sing	1.08Å	1.10Å
C4	O7	sing	1.35Å	1.37Å	Aromatic
C4	C3	doub	1.39Å	1.38Å	Aromatic
C3	C2	sing	1.38Å	1.39Å	Aromatic
C3	H3	sing	1.08Å	1.10Å
C2	C1	doub	1.39Å	1.41Å	Aromatic
C2	S01	sing	1.76Å	1.73Å
C1	H1	sing	1.08Å	1.10Å
S01	O01	doub	1.42Å	1.44Å
S01	O02	doub	1.42Å	1.48Å
S01	N01	sing	1.66Å	1.72Å
N01	C01	sing	1.46Å	1.45Å
N01	C02	sing	1.47Å	1.45Å
C01	H011	sing	1.09Å	1.12Å
C01	H012	sing	1.09Å	1.12Å
C01	H013	sing	1.09Å	1.12Å
C02	H021	sing	1.09Å	1.12Å
C02	H022	sing	1.09Å	1.12Å
C02	H023	sing	1.09Å	1.12Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
BR22	C13	C14	116.1°	120.0°
BR22	C13	C12	123.5°	119.9°
C14	C13	C12	120.4°	120.1°
C13	C14	O20	122.3°	119.9°
C13	C14	C15	116.6°	120.2°
C13	C12	C11	120.3°	119.9°
C13	C12	H12	119.6°	120.1°
O20	C14	C15	121.1°	119.9°
C14	O20	H20	122.3°	106.8°
C14	C15	BR21	116.6°	119.9°
C14	C15	C16	120.9°	120.1°
BR21	C15	C16	122.4°	120.0°
C15	C16	C11	120.4°	119.9°
C15	C16	H16	119.5°	120.0°
C11	C16	H16	120.1°	120.1°
C16	C11	C12	121.3°	119.8°
C16	C11	C03	118.7°	120.1°
C11	C12	H12	120.1°	120.1°
C12	C11	C03	120.0°	120.1°
C11	C03	O19	119.1°	120.0°
C11	C03	C9	122.3°	120.0°
O19	C03	C9	118.6°	120.0°
C03	C9	C8	129.4°	127.1°
C03	C9	C5	124.9°	127.1°
C8	C9	C5	105.7°	105.7°
C9	C8	C17	127.3°	125.1°
C9	C8	O7	112.0°	109.8°
C9	C5	C6	132.3°	134.3°
C9	C5	C4	106.3°	105.4°
C17	C8	O7	120.6°	125.0°
C8	C17	C18	107.0°	109.5°
C8	C17	H171	113.1°	109.4°
C8	C17	H172	113.1°	109.6°
C8	O7	C4	106.7°	111.3°
C18	C17	H171	113.1°	109.4°
C18	C17	H172	113.1°	109.5°
C17	C18	H181	113.1°	109.5°
C17	C18	H182	107.0°	109.5°
C17	C18	H183	113.1°	109.4°
H171	C17	H172	97.4°	109.4°
H181	C18	H182	113.1°	109.5°
H181	C18	H183	97.4°	109.4°
H182	C18	H183	113.2°	109.5°
C6	C5	C4	121.5°	120.3°
C5	C6	C1	115.7°	119.7°
C5	C6	H6	121.8°	120.2°
C5	C4	O7	109.3°	107.7°
C5	C4	C3	121.7°	119.3°
C1	C6	H6	122.5°	120.2°
C6	C1	C2	123.1°	120.2°
C6	C1	H1	117.9°	119.9°
O7	C4	C3	129.1°	133.1°
C4	C3	C2	116.5°	119.9°
C4	C3	H3	121.2°	120.0°
C2	C3	H3	122.3°	120.0°
C3	C2	C1	121.6°	120.7°
C3	C2	S01	118.5°	119.6°
C1	C2	S01	119.9°	119.7°
C2	C1	H1	119.0°	120.0°
C2	S01	O01	110.9°	105.7°
C2	S01	O02	108.6°	105.8°
C2	S01	N01	109.4°	107.4°
O01	S01	O02	109.7°	125.3°
O01	S01	N01	108.5°	105.7°
O02	S01	N01	109.7°	105.8°
S01	N01	C01	119.2°	120.0°
S01	N01	C02	120.6°	120.0°
C01	N01	C02	120.2°	120.0°
N01	C01	H011	108.7°	109.5°
N01	C01	H012	119.1°	109.5°
N01	C01	H013	108.8°	109.5°
N01	C02	H021	108.2°	109.4°
N01	C02	H022	120.6°	109.5°
N01	C02	H023	108.2°	109.5°
H011	C01	H012	108.7°	109.5°
H011	C01	H013	101.3°	109.5°
H012	C01	H013	108.7°	109.4°
H021	C02	H022	108.2°	109.5°
H021	C02	H023	101.7°	109.5°
H022	C02	H023	108.2°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
BR22	C13	C14	C12	179.5°	179.7°
BR22	C13	C14	O20	0.9°	0.0°
BR22	C13	C14	C15	179.0°	179.9°
BR22	C13	C12	C11	179.0°	179.8°
BR22	C13	C12	H12	1.0°	0.3°
C13	C14	O20	C15	179.8°	179.9°
C13	C14	O20	H20	180.0°	90.0°
C13	C14	C15	BR21	179.9°	180.0°
C13	C14	C15	C16	0.9°	0.1°
C14	C13	C12	C11	0.5°	0.5°
C14	C13	C12	H12	179.5°	180.0°
C12	C13	C14	O20	179.6°	179.7°
C12	C13	C14	C15	0.6°	0.2°
C13	C12	C11	C16	0.7°	0.5°
C13	C12	C11	H12	180.0°	179.5°
C13	C12	C11	C03	179.8°	179.7°
O20	C14	C15	BR21	0.0°	0.0°
O20	C14	C15	C16	179.3°	180.0°
C15	C14	O20	H20	0.2°	89.9°
C14	C15	BR21	C16	179.2°	180.0°
C14	C15	C16	C11	1.1°	0.0°
C14	C15	C16	H16	178.9°	179.9°
BR21	C15	C16	C11	179.7°	180.0°
BR21	C15	C16	H16	0.3°	0.0°
C15	C16	C11	H16	180.0°	180.0°
C15	C16	C11	C12	1.0°	0.2°
C15	C16	C11	C03	179.8°	180.0°
C16	C11	C12	C03	179.2°	179.7°
C16	C11	C12	H12	179.3°	180.0°
C16	C11	C03	O19	152.8°	4.1°
C16	C11	C03	C9	26.6°	175.9°
H16	C16	C11	C12	179.0°	179.8°
H16	C16	C11	C03	0.2°	0.0°
C12	C11	C03	O19	26.4°	176.1°
C12	C11	C03	C9	154.2°	3.9°
H12	C12	C11	C03	0.1°	0.2°
C11	C03	O19	C9	179.4°	180.0°
C11	C03	C9	C8	27.7°	90.4°
C11	C03	C9	C5	151.7°	89.6°
O19	C03	C9	C8	152.9°	89.6°
O19	C03	C9	C5	27.7°	90.4°
C03	C9	C8	C5	179.5°	180.0°
C03	C9	C8	C17	1.4°	0.1°
C03	C9	C8	O7	177.2°	179.6°
C03	C9	C5	C6	1.4°	0.0°
C03	C9	C5	C4	177.4°	179.6°
C9	C8	C17	O7	178.5°	179.7°
C9	C8	C17	C18	138.6°	95.1°
C9	C8	C17	H171	96.1°	24.8°
C9	C8	C17	H172	13.4°	144.7°
C8	C9	C5	C6	179.1°	180.0°
C8	C9	C5	C4	2.1°	0.4°
C9	C8	O7	C4	1.5°	0.3°
C5	C9	C8	C17	179.1°	179.9°
C5	C9	C8	O7	2.2°	0.4°
C9	C5	C6	C4	178.6°	179.6°
C9	C5	C6	C1	178.3°	179.6°
C9	C5	C6	H6	1.6°	0.4°
C9	C5	C4	O7	1.2°	0.2°
C9	C5	C4	C3	178.8°	179.8°
C8	C17	C18	H171	125.2°	119.9°
C8	C17	C18	H172	125.2°	120.2°
C8	C17	H171	H172	119.0°	120.0°
C8	C17	C18	H181	54.8°	180.0°
C8	C17	C18	H182	180.0°	59.9°
C8	C17	C18	H183	54.7°	60.1°
C17	C8	O7	C4	179.7°	180.0°
O7	C8	C17	C18	39.9°	84.5°
O7	C8	C17	H171	85.4°	155.6°
O7	C8	C17	H172	165.1°	35.6°
C8	O7	C4	C5	0.1°	0.0°
C8	O7	C4	C3	179.9°	180.0°
C18	C17	H171	H172	119.1°	120.0°
C17	C18	H181	H182	121.9°	120.1°
C17	C18	H181	H183	119.1°	119.9°
C17	C18	H182	H183	125.3°	120.0°
H171	C17	C18	H181	180.0°	60.1°
H171	C17	C18	H182	54.8°	60.0°
H171	C17	C18	H183	70.5°	180.0°
H172	C17	C18	H181	70.5°	59.8°
H172	C17	C18	H182	54.8°	179.9°
H172	C17	C18	H183	179.9°	60.1°
H181	C18	H182	H183	109.5°	119.9°
C5	C6	C1	H6	180.0°	179.9°
C6	C5	C4	O7	179.8°	180.0°
C6	C5	C4	C3	0.1°	0.1°
C5	C6	C1	C2	0.5°	0.0°
C5	C6	C1	H1	179.5°	180.0°
C4	C5	C6	C1	0.3°	0.0°
C4	C5	C6	H6	179.8°	180.0°
C5	C4	O7	C3	180.0°	179.9°
C5	C4	C3	C2	0.2°	0.1°
C5	C4	C3	H3	179.7°	180.0°
C6	C1	C2	C3	0.7°	0.0°
C6	C1	C2	H1	180.0°	180.0°
C6	C1	C2	S01	179.2°	180.0°
H6	C6	C1	C2	179.5°	179.9°
H6	C6	C1	H1	0.5°	0.0°
O7	C4	C3	C2	179.7°	180.0°
O7	C4	C3	H3	0.3°	0.1°
C4	C3	C2	H3	180.0°	179.9°
C4	C3	C2	C1	0.5°	0.0°
C4	C3	C2	S01	179.4°	180.0°
C3	C2	C1	S01	179.9°	180.0°
C3	C2	C1	H1	179.3°	180.0°
C3	C2	S01	O01	41.6°	157.4°
C3	C2	S01	O02	162.2°	22.6°
C3	C2	S01	N01	78.0°	90.0°
H3	C3	C2	C1	179.5°	179.9°
H3	C3	C2	S01	0.6°	0.1°
C1	C2	S01	O01	138.3°	22.6°
C1	C2	S01	O02	17.7°	157.4°
C1	C2	S01	N01	102.1°	89.9°
S01	C2	C1	H1	0.8°	0.0°
C2	S01	O01	O02	120.0°	123.1°
C2	S01	O01	N01	120.1°	113.8°
C2	S01	O02	N01	119.5°	113.8°
C2	S01	N01	C01	34.1°	90.0°
C2	S01	N01	C02	145.8°	90.0°
O01	S01	O02	N01	119.2°	123.1°
O01	S01	N01	C01	155.2°	22.6°
O01	S01	N01	C02	24.7°	157.4°
O02	S01	N01	C01	84.9°	157.4°
O02	S01	N01	C02	95.2°	22.7°
S01	N01	C01	C02	179.9°	180.0°
S01	N01	C01	H011	54.7°	180.0°
S01	N01	C01	H012	180.0°	59.9°
S01	N01	C01	H013	54.8°	60.0°
S01	N01	C02	H021	54.7°	0.0°
S01	N01	C02	H022	180.0°	120.0°
S01	N01	C02	H023	54.7°	120.0°
N01	C01	H011	H012	131.1°	120.0°
N01	C01	H011	H013	114.5°	120.1°
N01	C01	H012	H013	125.3°	120.0°
C01	N01	C02	H021	125.3°	180.0°
C01	N01	C02	H022	0.1°	60.0°
C01	N01	C02	H023	125.2°	60.0°
C02	N01	C01	H011	125.2°	0.0°
C02	N01	C01	H012	0.1°	120.0°
C02	N01	C01	H013	125.3°	120.0°
N01	C02	H021	H022	132.3°	120.0°
N01	C02	H021	H023	113.9°	120.0°
N01	C02	H022	H023	125.3°	120.0°
H011	C01	H012	H013	109.5°	119.9°
H021	C02	H022	H023	109.5°	120.1°

Definition date:	2004-04-29
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1T48