C96

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S2	O4	doub	1.42Å	1.44Å
S2	N6	sing	1.66Å	1.60Å
S2	C16	sing	1.76Å	1.76Å
O3	S2	doub	1.42Å	1.44Å
N6	H6N1	sing	0.97Å	1.00Å
N6	H6N2	sing	0.97Å	1.00Å
C16	C17	sing	1.38Å	1.39Å	Aromatic
C16	C15	doub	1.38Å	1.39Å	Aromatic
C15	H15	sing	1.08Å	1.08Å
C14	C15	sing	1.38Å	1.39Å	Aromatic
C14	H14	sing	1.08Å	1.08Å
C13	C14	doub	1.40Å	1.39Å	Aromatic
C13	C4	sing	1.47Å	1.50Å	Aromatic
C18	C13	sing	1.40Å	1.39Å	Aromatic
C18	H18	sing	1.08Å	1.08Å
C17	C18	doub	1.38Å	1.39Å	Aromatic
C17	H17	sing	1.08Å	1.08Å
C4	O2	sing	1.35Å	1.37Å	Aromatic
C4	C3	doub	1.37Å	1.39Å	Aromatic
O2	C1	sing	1.35Å	1.37Å	Aromatic
C3	C2	sing	1.40Å	1.39Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
C2	C1	doub	1.38Å	1.39Å	Aromatic
C2	H2	sing	1.08Å	1.08Å
C1	C6	sing	1.41Å	1.48Å
C6	C7	doub	1.36Å	1.35Å
C6	C20	sing	1.51Å	1.50Å
C7	S1	sing	1.77Å	1.66Å
C7	C8	sing	1.46Å	1.39Å
S1	C9	sing	1.77Å	1.66Å
C9	N3	doub	1.31Å	1.27Å
C9	N2	sing	1.37Å	1.34Å
N3	H3N2	sing	0.97Å	1.00Å
N2	C8	sing	1.32Å	1.34Å
N2	H3N1	sing	0.97Å	1.00Å
C8	O1	doub	1.22Å	1.23Å
C20	H201	sing	1.09Å	1.10Å
C20	H202	sing	1.09Å	1.10Å
C20	H203	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O4	S2	N6	109.5°	106.4°
O4	S2	C16	109.3°	106.4°
O4	S2	O3	109.4°	123.2°
N6	S2	C16	109.6°	107.2°
N6	S2	O3	109.6°	106.4°
S2	N6	H6N1	109.5°	120.0°
S2	N6	H6N2	109.5°	120.0°
C16	S2	O3	109.5°	106.4°
S2	C16	C17	119.6°	119.9°
S2	C16	C15	120.3°	119.8°
H6N1	N6	H6N2	109.5°	120.0°
C17	C16	C15	120.2°	120.3°
C16	C17	C18	119.8°	120.1°
C16	C17	H17	120.1°	119.9°
C16	C15	H15	120.0°	119.9°
C16	C15	C14	120.0°	120.2°
H15	C15	C14	120.0°	119.9°
C15	C14	H14	120.2°	120.1°
C15	C14	C13	119.6°	119.8°
H14	C14	C13	120.2°	120.1°
C14	C13	C4	120.9°	120.2°
C14	C13	C18	120.2°	119.7°
C4	C13	C18	118.9°	120.2°
C13	C4	O2	124.5°	125.7°
C13	C4	C3	127.3°	125.6°
C13	C18	H18	119.9°	120.1°
C13	C18	C17	120.2°	119.9°
H18	C18	C17	119.9°	120.0°
C18	C17	H17	120.1°	120.0°
O2	C4	C3	108.2°	108.7°
C4	O2	C1	109.0°	109.4°
C4	C3	C2	107.4°	107.1°
C4	C3	H3	126.3°	126.4°
O2	C1	C2	107.9°	108.0°
O2	C1	C6	124.9°	126.0°
C2	C3	H3	126.3°	126.5°
C3	C2	C1	107.5°	106.8°
C3	C2	H2	126.3°	126.6°
C1	C2	H2	126.3°	126.6°
C2	C1	C6	127.1°	126.0°
C1	C6	C7	119.6°	120.0°
C1	C6	C20	119.8°	120.0°
C7	C6	C20	120.2°	120.0°
C6	C7	S1	124.1°	127.7°
C6	C7	C8	125.1°	127.7°
C6	C20	H201	109.5°	109.5°
C6	C20	H202	109.5°	109.5°
C6	C20	H203	109.5°	109.5°
S1	C7	C8	110.7°	104.6°
C7	S1	C9	92.0°	94.7°
C7	C8	N2	111.8°	115.4°
C7	C8	O1	124.4°	122.3°
S1	C9	N3	123.8°	126.7°
S1	C9	N2	112.2°	106.6°
N3	C9	N2	124.0°	126.7°
C9	N3	H3N2	108.3°	120.0°
C9	N2	C8	113.3°	118.7°
C9	N2	H3N1	123.3°	120.6°
C8	N2	H3N1	123.4°	120.7°
N2	C8	O1	123.8°	122.3°
H201	C20	H202	109.4°	109.5°
H201	C20	H203	109.5°	109.4°
H202	C20	H203	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O4	S2	N6	C16	119.9°	113.5°
O4	S2	N6	O3	120.0°	133.0°
O4	S2	C16	O3	119.8°	133.0°
O4	S2	N6	H6N1	110.9°	6.5°
O4	S2	N6	H6N2	129.1°	173.5°
O4	S2	C16	C17	69.4°	23.5°
O4	S2	C16	C15	108.8°	156.7°
N6	S2	C16	O3	120.2°	113.5°
S2	N6	H6N1	H6N2	120.0°	179.9°
N6	S2	C16	C17	50.6°	90.0°
N6	S2	C16	C15	131.3°	89.7°
C16	S2	N6	H6N1	129.2°	120.0°
C16	S2	N6	H6N2	9.2°	60.0°
S2	C16	C17	C15	178.1°	179.8°
S2	C16	C15	H15	1.0°	0.0°
S2	C16	C15	C14	179.0°	180.0°
S2	C16	C17	C18	178.6°	179.7°
S2	C16	C17	H17	1.4°	0.0°
O3	S2	N6	H6N1	9.1°	126.4°
O3	S2	N6	H6N2	110.9°	53.5°
O3	S2	C16	C17	170.8°	156.4°
O3	S2	C16	C15	11.1°	23.8°
C17	C16	C15	H15	179.1°	179.8°
C17	C16	C15	C14	0.9°	0.3°
C16	C17	C18	C13	0.4°	0.5°
C16	C17	C18	H18	179.6°	179.8°
C16	C17	C18	H17	180.0°	179.7°
C16	C15	H15	C14	180.0°	180.0°
C16	C15	C14	H14	179.5°	179.9°
C16	C15	C14	C13	0.5°	0.0°
C15	C16	C17	C18	0.5°	0.5°
C15	C16	C17	H17	179.5°	179.8°
H15	C15	C14	H14	0.5°	0.1°
H15	C15	C14	C13	179.5°	180.0°
C15	C14	H14	C13	180.0°	179.9°
C15	C14	C13	C4	179.1°	180.0°
C15	C14	C13	C18	0.4°	0.0°
H14	C14	C13	C4	0.9°	0.1°
H14	C14	C13	C18	179.6°	179.9°
C14	C13	C4	C18	178.7°	179.9°
C14	C13	C18	H18	179.2°	180.0°
C14	C13	C18	C17	0.8°	0.2°
C14	C13	C4	O2	173.1°	0.1°
C14	C13	C4	C3	4.6°	179.7°
C4	C13	C18	H18	0.4°	0.0°
C4	C13	C18	C17	179.5°	179.7°
C13	C4	O2	C3	178.1°	179.8°
C13	C4	O2	C1	179.6°	179.9°
C13	C4	C3	C2	179.5°	179.9°
C13	C4	C3	H3	0.5°	0.1°
C13	C18	H18	C17	180.0°	179.7°
C13	C18	C17	H17	179.6°	179.8°
C18	C13	C4	O2	5.6°	180.0°
C18	C13	C4	C3	176.7°	0.2°
H18	C18	C17	H17	0.4°	0.0°
O2	C4	C3	C2	1.5°	0.2°
O2	C4	C3	H3	178.6°	179.7°
C4	O2	C1	C2	2.2°	0.2°
C4	O2	C1	C6	179.6°	179.9°
C3	C4	O2	C1	2.3°	0.3°
C4	C3	C2	H3	180.0°	179.9°
C4	C3	C2	C1	0.1°	0.1°
C4	C3	C2	H2	179.9°	179.9°
O2	C1	C2	C3	1.2°	0.0°
O2	C1	C2	C6	177.4°	179.8°
O2	C1	C2	H2	178.8°	179.8°
O2	C1	C6	C7	8.4°	65.0°
O2	C1	C6	C20	178.1°	115.0°
C3	C2	C1	H2	180.0°	179.8°
C3	C2	C1	C6	178.6°	179.8°
H3	C3	C2	C1	179.9°	179.8°
H3	C3	C2	H2	0.1°	0.0°
C2	C1	C6	C7	174.6°	115.2°
C2	C1	C6	C20	1.1°	64.8°
H2	C2	C1	C6	1.4°	0.0°
C1	C6	C7	C20	173.5°	180.0°
C1	C6	C7	S1	7.5°	0.1°
C1	C6	C7	C8	177.1°	179.7°
C1	C6	C20	H201	125.5°	90.0°
C1	C6	C20	H202	5.5°	150.0°
C1	C6	C20	H203	114.5°	30.0°
C6	C7	S1	C8	176.0°	179.7°
C6	C7	S1	C9	176.7°	180.0°
C6	C7	C8	N2	176.9°	179.8°
C6	C7	C8	O1	3.8°	0.0°
C7	C6	C20	H201	47.9°	90.0°
C7	C6	C20	H202	167.9°	30.0°
C7	C6	C20	H203	72.1°	150.0°
C20	C6	C7	S1	166.0°	179.9°
C20	C6	C7	C8	9.4°	0.3°
C6	C20	H201	H202	120.0°	120.0°
C6	C20	H201	H203	120.0°	120.0°
C6	C20	H202	H203	120.0°	120.0°
C7	S1	C9	N3	180.0°	180.0°
C7	S1	C9	N2	0.4°	0.0°
S1	C7	C8	N2	0.9°	0.5°
S1	C7	C8	O1	179.8°	179.7°
C8	C7	S1	C9	0.7°	0.3°
C7	C8	N2	C9	0.6°	0.6°
C7	C8	N2	O1	179.3°	179.8°
C7	C8	N2	H3N1	179.4°	179.8°
S1	C9	N3	N2	179.6°	179.9°
S1	C9	N3	H3N2	180.0°	180.0°
S1	C9	N2	C8	0.1°	0.3°
S1	C9	N2	H3N1	180.0°	180.0°
N3	C9	N2	C8	179.6°	179.6°
N3	C9	N2	H3N1	0.4°	0.0°
N2	C9	N3	H3N2	0.4°	0.0°
C9	N2	C8	H3N1	180.0°	179.7°
C9	N2	C8	O1	179.9°	179.7°
H3N1	N2	C8	O1	0.1°	0.0°
H201	C20	H202	H203	120.0°	120.0°

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