322

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	C10	doub	1.21Å	1.23Å
C9	C10	sing	1.51Å	1.51Å
C10	O3	sing	1.34Å	1.36Å
S2	C8	doub	1.71Å	1.67Å
S1	C8	sing	1.77Å	1.73Å
C8	N1	sing	1.34Å	1.39Å
N1	C9	sing	1.46Å	1.48Å
C9	H9	sing	1.09Å	1.10Å
C9	H9A	sing	1.09Å	1.10Å
C3	C4	doub	1.39Å	1.43Å	Aromatic
C4	C5	sing	1.38Å	1.44Å	Aromatic
C4	H4	sing	1.08Å	1.08Å
C5	C6	sing	1.51Å	1.53Å
C5	C12	doub	1.38Å	1.43Å	Aromatic
C7	C6	sing	1.53Å	1.51Å
C6	H6	sing	1.09Å	1.10Å
C6	H6A	sing	1.09Å	1.10Å
O1	C3	sing	1.36Å	1.42Å
C3	C14	sing	1.39Å	1.41Å	Aromatic
C1	C2	sing	1.53Å	1.52Å
C2	O1	sing	1.43Å	1.44Å
C2	H2	sing	1.09Å	1.10Å
C2	H2A	sing	1.09Å	1.10Å
C1	H1	sing	1.09Å	1.10Å
C1	H1A	sing	1.09Å	1.10Å
C1	H1B	sing	1.09Å	1.10Å
S1	C7	sing	1.83Å	1.80Å
C7	C11	sing	1.51Å	1.50Å
C7	H7	sing	1.09Å	1.10Å
C12	BR1	sing	1.89Å	1.92Å
C13	BR2	sing	1.89Å	1.90Å
N1	C11	sing	1.32Å	1.40Å
C11	O4	doub	1.21Å	1.23Å
C13	C12	sing	1.39Å	1.41Å	Aromatic
C14	C13	doub	1.39Å	1.42Å	Aromatic
O5	C14	sing	1.36Å	1.39Å
O3	HO3	sing	0.97Å	0.95Å
O5	HO5	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C10	C9	126.6°	120.0°
O2	C10	O3	123.9°	120.0°
C9	C10	O3	109.6°	120.0°
C10	C9	N1	111.0°	109.5°
C10	C9	H9	109.0°	109.4°
C10	C9	H9A	108.6°	109.5°
C10	O3	HO3	109.5°	117.0°
S2	C8	S1	121.2°	126.1°
S2	C8	N1	128.6°	126.2°
S1	C8	N1	110.2°	107.7°
C8	S1	C7	94.3°	94.2°
C8	N1	C9	123.7°	119.4°
C8	N1	C11	116.7°	121.2°
N1	C9	H9	109.0°	109.5°
N1	C9	H9A	108.6°	109.5°
C9	N1	C11	119.6°	119.4°
H9	C9	H9A	110.7°	109.5°
C3	C4	C5	121.5°	120.0°
C3	C4	H4	119.2°	120.0°
C4	C3	O1	126.9°	120.1°
C4	C3	C14	118.3°	119.9°
C5	C4	H4	119.3°	120.0°
C4	C5	C6	120.7°	119.9°
C4	C5	C12	118.3°	120.2°
C6	C5	C12	121.0°	119.9°
C5	C6	C7	121.5°	109.5°
C5	C6	H6	105.6°	109.4°
C5	C6	H6A	102.8°	109.4°
C5	C12	BR1	119.8°	120.0°
C5	C12	C13	120.5°	120.1°
C7	C6	H6	105.7°	109.5°
C7	C6	H6A	102.8°	109.5°
C6	C7	S1	117.6°	110.7°
C6	C7	C11	110.4°	110.7°
C6	C7	H7	102.1°	110.6°
H6	C6	H6A	119.5°	109.5°
O1	C3	C14	114.8°	120.1°
C3	O1	C2	119.4°	117.0°
C3	C14	C13	121.1°	119.9°
C3	C14	O5	119.2°	120.0°
C1	C2	O1	107.3°	109.5°
C1	C2	H2	110.2°	109.4°
C1	C2	H2A	110.7°	109.5°
C2	C1	H1	109.5°	109.5°
C2	C1	H1A	109.4°	109.5°
C2	C1	H1B	109.4°	109.5°
O1	C2	H2	110.2°	109.5°
O1	C2	H2A	110.7°	109.5°
H2	C2	H2A	107.8°	109.5°
H1	C1	H1A	109.4°	109.4°
H1	C1	H1B	109.5°	109.5°
H1A	C1	H1B	109.5°	109.4°
S1	C7	C11	106.6°	103.0°
S1	C7	H7	106.3°	110.9°
C11	C7	H7	114.1°	110.8°
C7	C11	N1	112.1°	113.8°
C7	C11	O4	121.6°	123.0°
BR1	C12	C13	119.7°	119.9°
BR2	C13	C12	120.8°	120.0°
BR2	C13	C14	119.0°	120.0°
N1	C11	O4	126.3°	123.1°
C12	C13	C14	120.2°	120.0°
C13	C14	O5	119.6°	120.1°
C14	O5	HO5	109.5°	114.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C10	C9	O3	179.9°	179.7°
O2	C10	C9	N1	12.8°	0.3°
O2	C10	C9	H9	107.2°	120.3°
O2	C10	C9	H9A	132.1°	119.8°
O2	C10	O3	HO3	0.0°	0.2°
C10	C9	N1	C8	91.6°	90.0°
C10	C9	N1	H9	120.0°	120.0°
C10	C9	N1	H9A	119.4°	120.0°
C10	C9	H9	H9A	119.4°	120.0°
C10	C9	N1	C11	88.8°	90.0°
C9	C10	O3	HO3	179.9°	180.0°
O3	C10	C9	N1	167.2°	180.0°
O3	C10	C9	H9	72.8°	60.0°
O3	C10	C9	H9A	47.8°	60.0°
S2	C8	S1	N1	179.9°	179.7°
S2	C8	N1	C9	0.5°	0.2°
S2	C8	S1	C7	177.9°	179.8°
S2	C8	N1	C11	179.1°	179.7°
S1	C8	N1	C9	179.5°	180.0°
C8	S1	C7	C6	127.1°	118.4°
C8	S1	C7	C11	2.6°	0.0°
C8	S1	C7	H7	119.4°	118.5°
S1	C8	N1	C11	1.0°	0.0°
C8	N1	C9	C11	179.5°	180.0°
C8	N1	C9	H9	28.4°	30.0°
C8	N1	C9	H9A	149.0°	150.0°
N1	C8	S1	C7	2.2°	0.0°
C8	N1	C11	C7	1.1°	0.0°
C8	N1	C11	O4	179.8°	180.0°
N1	C9	H9	H9A	119.4°	120.0°
C9	N1	C11	C7	178.5°	180.0°
C9	N1	C11	O4	0.6°	0.0°
H9	C9	N1	C11	151.2°	150.0°
H9A	C9	N1	C11	30.5°	30.0°
C3	C4	C5	H4	180.0°	179.7°
C3	C4	C5	C6	178.0°	179.7°
C3	C4	C5	C12	0.7°	0.3°
C4	C3	O1	C14	179.7°	179.9°
C4	C3	O1	C2	0.4°	0.1°
C4	C3	C14	C13	1.3°	0.6°
C4	C3	C14	O5	178.8°	180.0°
C4	C5	C6	C12	178.6°	180.0°
C4	C5	C6	C7	30.0°	96.1°
C4	C5	C6	H6	90.0°	23.8°
C4	C5	C6	H6A	143.9°	143.8°
C5	C4	C3	O1	179.5°	180.0°
C5	C4	C3	C14	0.8°	0.0°
C4	C5	C12	BR1	178.4°	180.0°
C4	C5	C12	C13	1.8°	0.0°
H4	C4	C5	C6	2.0°	0.0°
H4	C4	C5	C12	179.3°	180.0°
H4	C4	C3	O1	0.5°	0.3°
H4	C4	C3	C14	179.1°	179.7°
C5	C6	C7	H6	120.0°	119.9°
C5	C6	C7	H6A	114.0°	120.0°
C5	C6	H6	H6A	115.0°	119.9°
C5	C6	C7	S1	54.1°	71.9°
C5	C6	C7	C11	176.6°	174.5°
C5	C6	C7	H7	61.8°	51.3°
C6	C5	C12	BR1	3.0°	0.0°
C6	C5	C12	C13	176.8°	180.0°
C12	C5	C6	C7	151.4°	83.8°
C12	C5	C6	H6	88.6°	156.2°
C12	C5	C6	H6A	37.4°	36.2°
C5	C12	BR1	C13	179.8°	180.0°
C5	C12	C13	BR2	177.8°	180.0°
C5	C12	C13	C14	1.4°	0.6°
C7	C6	H6	H6A	115.0°	120.1°
C6	C7	S1	C11	124.4°	118.3°
C6	C7	S1	H7	113.6°	123.1°
C6	C7	C11	H7	114.3°	123.1°
C6	C7	C11	N1	131.3°	118.4°
C6	C7	C11	O4	49.6°	61.6°
H6	C6	C7	S1	66.0°	48.0°
H6	C6	C7	C11	56.6°	65.6°
H6	C6	C7	H7	178.2°	171.3°
H6A	C6	C7	S1	168.0°	168.1°
H6A	C6	C7	C11	69.5°	54.5°
H6A	C6	C7	H7	52.2°	68.6°
C3	O1	C2	C1	179.9°	180.0°
C3	O1	C2	H2	60.1°	60.0°
C3	O1	C2	H2A	59.1°	60.0°
O1	C3	C14	C13	179.0°	179.4°
O1	C3	C14	O5	0.9°	0.1°
C14	C3	O1	C2	180.0°	180.0°
C3	C14	C13	BR2	179.4°	179.7°
C3	C14	C13	C12	0.2°	0.9°
C3	C14	C13	O5	179.9°	179.4°
C3	C14	O5	HO5	28.4°	90.0°
C1	C2	O1	H2	120.0°	120.0°
C1	C2	O1	H2A	120.8°	120.0°
C1	C2	H2	H2A	120.9°	120.0°
C2	C1	H1	H1A	120.0°	120.0°
C2	C1	H1	H1B	120.0°	120.1°
C2	C1	H1A	H1B	120.0°	120.1°
O1	C2	H2	H2A	120.9°	120.0°
O1	C2	C1	H1	142.9°	59.9°
O1	C2	C1	H1A	97.1°	60.0°
O1	C2	C1	H1B	22.8°	180.0°
H2	C2	C1	H1	97.1°	60.1°
H2	C2	C1	H1A	22.9°	180.0°
H2	C2	C1	H1B	142.8°	60.0°
H2A	C2	C1	H1	22.0°	179.9°
H2A	C2	C1	H1A	142.0°	60.0°
H2A	C2	C1	H1B	98.0°	60.0°
H1	C1	H1A	H1B	120.0°	119.9°
S1	C7	C11	H7	117.0°	118.6°
S1	C7	C11	N1	2.5°	0.0°
S1	C7	C11	O4	178.3°	180.0°
C7	C11	N1	O4	179.1°	180.0°
H7	C7	C11	N1	114.4°	118.5°
H7	C7	C11	O4	64.7°	61.5°
BR1	C12	C13	BR2	2.0°	0.0°
BR1	C12	C13	C14	178.8°	179.4°
BR2	C13	C12	C14	179.2°	179.4°
BR2	C13	C14	O5	0.7°	0.3°
C12	C13	C14	O5	179.9°	179.7°
C13	C14	O5	HO5	151.7°	89.4°

Definition date:	2008-06-20
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3D1G