S58

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.37Å	1.34Å	Aromatic
C1	C3	sing	1.40Å	1.50Å	Aromatic
C1	H1	sing	1.08Å	1.10Å
C2	C11	sing	1.48Å	1.49Å	Aromatic
C2	N1	sing	1.37Å	1.38Å	Aromatic
C3	C4	sing	1.51Å	1.50Å
C3	N2	doub	1.31Å	1.29Å	Aromatic
C4	F1	sing	1.40Å	1.37Å
C4	F2	sing	1.40Å	1.34Å
C4	F3	sing	1.40Å	1.33Å
C5	C6	doub	1.39Å	1.40Å	Aromatic
C5	C10	sing	1.39Å	1.39Å	Aromatic
C5	N1	sing	1.40Å	1.38Å	Aromatic
C6	C7	sing	1.38Å	1.38Å	Aromatic
C6	H6	sing	1.08Å	1.10Å
C7	C8	doub	1.38Å	1.39Å	Aromatic
C7	H7	sing	1.08Å	1.10Å
C8	C9	sing	1.38Å	1.40Å	Aromatic
C8	S1	sing	1.76Å	1.82Å
C9	C10	doub	1.38Å	1.38Å	Aromatic
C9	H9	sing	1.08Å	1.10Å
C10	H10	sing	1.08Å	1.10Å
C11	C12	doub	1.40Å	1.42Å	Aromatic
C11	C16	sing	1.39Å	1.41Å	Aromatic
C12	C13	sing	1.38Å	1.42Å	Aromatic
C12	H12	sing	1.08Å	1.10Å
C13	C14	doub	1.38Å	1.41Å	Aromatic
C13	H13	sing	1.08Å	1.10Å
C14	C15	sing	1.38Å	1.42Å	Aromatic
C14	BR1	sing	1.89Å	1.87Å
C15	C16	doub	1.38Å	1.43Å	Aromatic
C15	H15	sing	1.08Å	1.10Å
C16	H16	sing	1.08Å	1.10Å
N1	N2	sing	1.40Å	1.43Å	Aromatic
N3	S1	sing	1.66Å	1.76Å
N3	HN31	sing	0.97Å	0.98Å
N3	HN32	sing	0.97Å	0.98Å
O1	S1	doub	1.42Å	1.46Å
O2	S1	doub	1.42Å	1.43Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C3	106.5°	107.9°
C2	C1	H1	122.5°	126.1°
C1	C2	C11	124.3°	126.4°
C1	C2	N1	108.5°	107.2°
C3	C1	H1	131.1°	126.0°
C1	C3	C4	127.8°	125.7°
C1	C3	N2	108.1°	108.6°
C11	C2	N1	127.2°	126.4°
C2	C11	C12	120.0°	120.1°
C2	C11	C16	120.3°	120.2°
C2	N1	C5	128.0°	126.1°
C2	N1	N2	108.4°	107.7°
C4	C3	N2	124.0°	125.7°
C3	C4	F1	108.0°	109.5°
C3	C4	F2	109.2°	109.5°
C3	C4	F3	109.3°	109.5°
C3	N2	N1	108.6°	108.6°
F1	C4	F2	112.3°	109.5°
F1	C4	F3	110.0°	109.5°
F2	C4	F3	107.9°	109.5°
C6	C5	C10	121.4°	119.9°
C6	C5	N1	117.4°	120.0°
C5	C6	C7	119.7°	120.0°
C5	C6	H6	120.8°	120.0°
C10	C5	N1	121.1°	120.1°
C5	C10	C9	119.0°	119.9°
C5	C10	H10	120.6°	120.0°
C5	N1	N2	120.2°	126.2°
C7	C6	H6	119.5°	120.0°
C6	C7	C8	119.1°	120.0°
C6	C7	H7	120.1°	120.0°
C8	C7	H7	120.8°	120.0°
C7	C8	C9	120.9°	120.1°
C7	C8	S1	119.3°	119.9°
C9	C8	S1	119.8°	120.0°
C8	C9	C10	119.9°	120.1°
C8	C9	H9	120.7°	120.0°
C8	S1	N3	108.3°	107.4°
C8	S1	O1	109.9°	105.8°
C8	S1	O2	107.5°	105.7°
C10	C9	H9	119.3°	120.0°
C9	C10	H10	120.4°	120.0°
C12	C11	C16	119.6°	119.7°
C11	C12	C13	120.4°	119.9°
C11	C12	H12	119.6°	120.1°
C11	C16	C15	120.2°	119.9°
C11	C16	H16	119.1°	120.0°
C13	C12	H12	120.0°	120.0°
C12	C13	C14	120.2°	120.1°
C12	C13	H13	120.3°	120.0°
C14	C13	H13	119.5°	119.9°
C13	C14	C15	119.4°	120.2°
C13	C14	BR1	120.8°	119.9°
C15	C14	BR1	119.7°	119.9°
C14	C15	C16	120.3°	120.1°
C14	C15	H15	119.4°	119.9°
C16	C15	H15	120.3°	119.9°
C15	C16	H16	120.7°	120.1°
S1	N3	HN31	119.7°	120.0°
S1	N3	HN32	120.0°	120.0°
N3	S1	O1	110.0°	105.8°
N3	S1	O2	110.7°	105.7°
HN31	N3	HN32	120.3°	119.9°
O1	S1	O2	110.4°	125.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C3	H1	180.0°	179.7°
C1	C2	C11	N1	178.3°	179.7°
C2	C1	C3	C4	174.7°	179.8°
C2	C1	C3	N2	1.3°	0.2°
C1	C2	N1	C5	158.6°	179.8°
C1	C2	C11	C12	77.3°	40.0°
C1	C2	C11	C16	98.1°	139.7°
C1	C2	N1	N2	0.1°	0.3°
C3	C1	C2	C11	177.7°	179.9°
C3	C1	C2	N1	0.9°	0.4°
C1	C3	C4	N2	175.5°	179.9°
C1	C3	C4	F1	86.8°	179.9°
C1	C3	C4	F2	35.7°	60.1°
C1	C3	C4	F3	153.5°	59.9°
C1	C3	N2	N1	1.2°	0.0°
H1	C1	C2	C11	2.3°	0.2°
H1	C1	C2	N1	179.2°	179.9°
H1	C1	C3	C4	5.3°	0.1°
H1	C1	C3	N2	178.7°	180.0°
C11	C2	N1	C5	22.9°	0.1°
C2	C11	C12	C16	175.5°	179.7°
C2	C11	C12	C13	174.3°	180.0°
C2	C11	C12	H12	5.7°	0.0°
C2	C11	C16	C15	174.3°	179.7°
C2	C11	C16	H16	5.8°	0.2°
C11	C2	N1	N2	178.4°	179.9°
C2	N1	N2	C3	0.7°	0.2°
C2	N1	C5	C6	140.1°	139.8°
C2	N1	C5	C10	42.8°	40.3°
C2	N1	C5	N2	156.5°	179.8°
N1	C2	C11	C12	101.0°	139.7°
N1	C2	C11	C16	83.6°	40.6°
C3	C4	F1	F2	120.6°	120.0°
C3	C4	F1	F3	119.2°	120.0°
C3	C4	F2	F3	118.7°	120.0°
C4	C3	N2	N1	175.0°	179.9°
N2	C3	C4	F1	88.7°	0.0°
N2	C3	C4	F2	148.8°	120.0°
N2	C3	C4	F3	31.0°	120.0°
C3	N2	N1	C5	161.4°	180.0°
F1	C4	F2	F3	121.5°	120.0°
C6	C5	C10	N1	176.9°	179.9°
C5	C6	C7	H6	180.0°	180.0°
C5	C6	C7	C8	0.0°	0.0°
C5	C6	C7	H7	180.0°	180.0°
C6	C5	C10	C9	0.7°	0.3°
C6	C5	C10	H10	179.3°	180.0°
C6	C5	N1	N2	16.4°	40.0°
C10	C5	C6	C7	0.5°	0.0°
C10	C5	C6	H6	179.5°	180.0°
C5	C10	C9	C8	0.4°	0.5°
C5	C10	C9	H10	180.0°	179.8°
C5	C10	C9	H9	179.6°	179.9°
C10	C5	N1	N2	160.7°	140.0°
N1	C5	C6	C7	176.6°	179.9°
N1	C5	C6	H6	3.4°	0.0°
N1	C5	C10	C9	176.3°	179.8°
N1	C5	C10	H10	3.7°	0.0°
C6	C7	C8	H7	180.0°	179.9°
C6	C7	C8	C9	0.3°	0.2°
C6	C7	C8	S1	178.8°	180.0°
H6	C6	C7	C8	180.0°	180.0°
H6	C6	C7	H7	0.0°	0.1°
C7	C8	C9	S1	179.0°	179.7°
C7	C8	C9	C10	0.1°	0.5°
C7	C8	C9	H9	179.9°	180.0°
C7	C8	S1	N3	31.4°	90.0°
C7	C8	S1	O1	151.6°	22.6°
C7	C8	S1	O2	88.2°	157.4°
H7	C7	C8	C9	179.7°	179.7°
H7	C7	C8	S1	1.3°	0.0°
C8	C9	C10	H9	180.0°	179.5°
C8	C9	C10	H10	179.6°	179.7°
C9	C8	S1	N3	149.5°	90.2°
C9	C8	S1	O1	29.3°	157.1°
C9	C8	S1	O2	90.8°	22.3°
S1	C8	C9	C10	178.9°	179.7°
S1	C8	C9	H9	1.0°	0.2°
C8	S1	N3	O1	120.1°	112.6°
C8	S1	N3	O2	117.6°	112.6°
C8	S1	N3	HN31	55.2°	180.0°
C8	S1	N3	HN32	124.9°	0.3°
C8	S1	O1	O2	118.4°	123.1°
H9	C9	C10	H10	0.4°	0.2°
C11	C12	C13	H12	180.0°	180.0°
C11	C12	C13	C14	0.0°	0.1°
C11	C12	C13	H13	179.9°	180.0°
C12	C11	C16	C15	1.2°	0.5°
C12	C11	C16	H16	178.8°	180.0°
C16	C11	C12	C13	1.2°	0.3°
C16	C11	C12	H12	178.8°	179.7°
C11	C16	C15	C14	0.1°	0.5°
C11	C16	C15	H16	180.0°	179.5°
C11	C16	C15	H15	180.0°	179.7°
C12	C13	C14	H13	180.0°	179.9°
C12	C13	C14	C15	1.2°	0.1°
C12	C13	C14	BR1	174.4°	180.0°
H12	C12	C13	C14	180.0°	180.0°
H12	C12	C13	H13	0.0°	0.0°
C13	C14	C15	BR1	175.6°	179.9°
C13	C14	C15	C16	1.1°	0.2°
C13	C14	C15	H15	178.9°	179.9°
H13	C13	C14	C15	178.8°	180.0°
H13	C13	C14	BR1	5.6°	0.1°
C14	C15	C16	H15	180.0°	179.8°
C14	C15	C16	H16	179.9°	180.0°
BR1	C14	C15	C16	174.5°	179.7°
BR1	C14	C15	H15	5.5°	0.0°
H15	C15	C16	H16	0.1°	0.2°
S1	N3	HN31	HN32	179.9°	179.6°
N3	S1	O1	O2	122.5°	123.1°
HN31	N3	S1	O1	64.9°	67.3°
HN31	N3	S1	O2	172.8°	67.5°
HN32	N3	S1	O1	115.1°	112.3°
HN32	N3	S1	O2	7.2°	112.9°

Definition date:	1999-07-08
Last modified:	2011-06-04
Release status:	REL
Processing site:	PDBJ