C94

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O4	S2	doub	1.42Å	1.42Å
S2	O3	doub	1.42Å	1.42Å
S2	N6	sing	1.66Å	1.60Å
S2	C16	sing	1.76Å	1.76Å
C16	C15	sing	1.38Å	1.40Å	Aromatic
C15	C24	sing	1.51Å	1.53Å
C24	F26	sing	1.40Å	1.33Å
C24	F27	sing	1.40Å	1.33Å
C24	F25	sing	1.40Å	1.33Å
C15	C14	doub	1.38Å	1.40Å	Aromatic
C14	C13	sing	1.40Å	1.39Å	Aromatic
C13	C18	doub	1.40Å	1.39Å	Aromatic
C16	C17	doub	1.38Å	1.39Å	Aromatic
C18	C17	sing	1.38Å	1.38Å	Aromatic
C13	C4	sing	1.48Å	1.50Å	Aromatic
C4	O2	sing	1.35Å	1.36Å	Aromatic
C4	C3	doub	1.37Å	1.39Å	Aromatic
C3	C2	sing	1.40Å	1.39Å	Aromatic
O2	C1	sing	1.35Å	1.36Å	Aromatic
C2	C1	doub	1.38Å	1.39Å	Aromatic
C1	C6	sing	1.41Å	1.48Å
C6	C7	doub	1.36Å	1.35Å
C7	S1	sing	1.77Å	1.66Å
S1	C9	sing	1.77Å	1.66Å
C9	N3	doub	1.30Å	1.27Å
C9	N2	sing	1.37Å	1.34Å
C7	C8	sing	1.46Å	1.39Å
N2	C8	sing	1.32Å	1.34Å
C8	O1	doub	1.22Å	1.23Å
N6	H6N1	sing	0.97Å	1.00Å
N6	H6N2	sing	0.97Å	1.00Å
C17	H17	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
C18	H18	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
N2	H3N1	sing	0.97Å	1.00Å
N3	H3N2	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O4	S2	O3	112.2°	123.1°
O4	S2	N6	111.6°	106.4°
O4	S2	C16	107.7°	106.4°
O3	S2	N6	111.9°	106.4°
O3	S2	C16	107.6°	106.4°
N6	S2	C16	105.5°	107.3°
S2	N6	H6N1	109.5°	119.9°
S2	N6	H6N2	109.5°	120.0°
S2	C16	C15	122.2°	119.8°
S2	C16	C17	117.9°	119.9°
C16	C15	C24	121.1°	119.9°
C16	C15	C14	119.6°	120.2°
C15	C16	C17	119.9°	120.3°
C15	C24	F26	110.3°	109.5°
C15	C24	F27	109.1°	109.5°
C15	C24	F25	109.7°	109.4°
C24	C15	C14	119.3°	119.9°
F26	C24	F27	109.2°	109.5°
F26	C24	F25	109.3°	109.5°
F27	C24	F25	109.2°	109.5°
C15	C14	C13	119.8°	119.8°
C15	C14	H14	120.1°	120.1°
C14	C13	C18	120.1°	119.7°
C14	C13	C4	121.9°	120.2°
C13	C14	H14	120.1°	120.1°
C13	C18	C17	120.4°	119.9°
C18	C13	C4	118.0°	120.2°
C13	C18	H18	119.8°	120.1°
C16	C17	C18	120.2°	120.2°
C16	C17	H17	119.9°	119.9°
C18	C17	H17	119.9°	119.9°
C17	C18	H18	119.8°	120.1°
C13	C4	O2	123.8°	125.6°
C13	C4	C3	128.0°	125.6°
O2	C4	C3	108.1°	108.8°
C4	O2	C1	109.4°	109.3°
C4	C3	C2	107.2°	107.1°
C4	C3	H3	126.4°	126.5°
C3	C2	C1	107.5°	106.7°
C2	C3	H3	126.4°	126.4°
C3	C2	H2	126.3°	126.6°
O2	C1	C2	107.9°	108.0°
O2	C1	C6	124.6°	126.0°
C2	C1	C6	127.6°	126.0°
C1	C2	H2	126.3°	126.7°
C1	C6	C7	118.9°	120.0°
C1	C6	H6	120.5°	120.0°
C6	C7	S1	124.6°	127.7°
C6	C7	C8	124.8°	127.7°
C7	C6	H6	120.5°	120.0°
C7	S1	C9	91.9°	94.8°
S1	C7	C8	110.6°	104.5°
S1	C9	N3	123.8°	126.7°
S1	C9	N2	112.3°	106.6°
N3	C9	N2	123.9°	126.7°
C9	N3	H3N2	108.2°	120.0°
C9	N2	C8	113.2°	118.7°
C9	N2	H3N1	123.4°	120.6°
C7	C8	N2	111.9°	115.4°
C7	C8	O1	124.2°	122.3°
N2	C8	O1	123.8°	122.3°
C8	N2	H3N1	123.4°	120.7°
H6N1	N6	H6N2	109.4°	120.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O4	S2	O3	N6	126.4°	123.0°
O4	S2	O3	C16	118.3°	122.9°
O4	S2	N6	C16	116.7°	113.5°
O4	S2	C16	C15	27.4°	178.6°
O4	S2	C16	C17	150.3°	1.1°
O4	S2	N6	H6N1	15.3°	113.6°
O4	S2	N6	H6N2	104.6°	66.5°
O3	S2	N6	C16	116.6°	113.6°
O3	S2	C16	C15	93.7°	48.6°
O3	S2	C16	C17	88.6°	131.7°
O3	S2	N6	H6N1	142.0°	113.5°
O3	S2	N6	H6N2	22.0°	66.4°
N6	S2	C16	C15	146.7°	65.0°
N6	S2	C16	C17	31.0°	114.7°
S2	N6	H6N1	H6N2	120.0°	179.9°
S2	C16	C15	C17	177.7°	179.6°
S2	C16	C15	C24	1.2°	0.0°
S2	C16	C15	C14	179.5°	179.9°
S2	C16	C17	C18	179.1°	179.7°
C16	S2	N6	H6N1	101.4°	0.1°
C16	S2	N6	H6N2	138.7°	180.0°
S2	C16	C17	H17	0.9°	0.1°
C16	C15	C24	C14	179.3°	180.0°
C16	C15	C24	F26	36.5°	180.0°
C16	C15	C24	F27	156.3°	60.0°
C16	C15	C24	F25	84.0°	60.0°
C16	C15	C14	C13	0.8°	0.1°
C15	C16	C17	C18	1.3°	0.6°
C15	C16	C17	H17	178.7°	179.8°
C16	C15	C14	H14	179.2°	180.0°
C15	C24	F26	F27	119.8°	120.0°
C15	C24	F26	F25	120.7°	120.0°
C15	C24	F27	F25	119.9°	119.9°
C24	C15	C14	C13	179.8°	180.0°
C24	C15	C16	C17	178.9°	179.7°
C24	C15	C14	H14	0.2°	0.1°
F26	C24	F27	F25	119.5°	120.0°
F26	C24	C15	C14	142.8°	0.0°
F27	C24	C15	C14	23.0°	120.0°
F25	C24	C15	C14	96.7°	120.0°
C15	C14	C13	H14	180.0°	179.9°
C15	C14	C13	C18	0.5°	0.1°
C14	C15	C16	C17	1.8°	0.3°
C15	C14	C13	C4	178.8°	180.0°
C14	C13	C18	C4	178.4°	180.0°
C14	C13	C18	C17	1.0°	0.3°
C14	C13	C4	O2	159.9°	0.0°
C14	C13	C4	C3	22.5°	179.7°
C14	C13	C18	H18	179.0°	180.0°
C13	C18	C17	C16	0.0°	0.6°
C13	C18	C17	H18	180.0°	179.7°
C18	C13	C4	O2	18.4°	180.0°
C18	C13	C4	C3	159.1°	0.3°
C13	C18	C17	H17	180.0°	179.8°
C18	C13	C14	H14	179.5°	180.0°
C16	C17	C18	H17	180.0°	179.6°
C16	C17	C18	H18	179.9°	179.6°
C17	C18	C13	C4	179.4°	179.7°
C13	C4	O2	C3	178.0°	179.7°
C13	C4	C3	C2	178.2°	180.0°
C13	C4	O2	C1	178.6°	180.0°
C4	C13	C14	H14	1.2°	0.1°
C4	C13	C18	H18	0.6°	0.0°
C13	C4	C3	H3	1.8°	0.0°
O2	C4	C3	C2	0.3°	0.3°
C4	O2	C1	C2	0.7°	0.2°
C4	O2	C1	C6	179.5°	180.0°
O2	C4	C3	H3	179.7°	179.7°
C4	C3	C2	H3	180.0°	180.0°
C3	C4	O2	C1	0.6°	0.3°
C4	C3	C2	C1	0.1°	0.2°
C4	C3	C2	H2	179.9°	180.0°
C3	C2	C1	O2	0.5°	0.0°
C3	C2	C1	H2	180.0°	179.8°
C3	C2	C1	C6	179.2°	179.9°
O2	C1	C2	C6	178.7°	179.9°
O2	C1	C6	C7	6.3°	0.0°
O2	C1	C2	H2	179.5°	179.8°
O2	C1	C6	H6	173.7°	180.0°
C2	C1	C6	C7	172.2°	179.8°
C1	C2	C3	H3	179.9°	179.8°
C2	C1	C6	H6	7.8°	0.2°
C1	C6	C7	H6	180.0°	180.0°
C1	C6	C7	S1	3.6°	0.0°
C1	C6	C7	C8	176.1°	179.7°
C6	C1	C2	H2	0.7°	0.1°
C6	C7	S1	C8	179.7°	179.8°
C6	C7	S1	C9	179.4°	180.0°
C6	C7	C8	N2	179.6°	179.8°
C6	C7	C8	O1	0.3°	0.1°
C7	S1	C9	N3	179.8°	180.0°
C7	S1	C9	N2	0.8°	0.0°
S1	C7	C8	N2	0.7°	0.4°
S1	C7	C8	O1	179.4°	179.7°
S1	C7	C6	H6	176.4°	180.0°
S1	C9	N3	N2	179.3°	180.0°
C9	S1	C7	C8	0.9°	0.2°
S1	C9	N2	C8	0.6°	0.3°
S1	C9	N2	H3N1	179.5°	180.0°
S1	C9	N3	H3N2	180.0°	179.9°
N3	C9	N2	C8	179.9°	179.7°
N3	C9	N2	H3N1	0.1°	0.1°
C9	N2	C8	C7	0.1°	0.5°
C9	N2	C8	H3N1	180.0°	179.8°
C9	N2	C8	O1	180.0°	179.7°
N2	C9	N3	H3N2	0.7°	0.0°
C7	C8	N2	O1	179.9°	179.8°
C8	C7	C6	H6	3.9°	0.2°
C7	C8	N2	H3N1	179.9°	179.7°
O1	C8	N2	H3N1	0.0°	0.1°
H17	C17	C18	H18	0.0°	0.0°
H3	C3	C2	H2	0.1°	0.0°

Definition date:	2007-04-30
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB