C75

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O4	S2	doub	1.42Å	1.44Å
S2	O3	doub	1.42Å	1.44Å
S2	N6	sing	1.66Å	1.60Å
N6	C61	sing	1.47Å	1.43Å
S2	C16	sing	1.76Å	1.76Å
C16	C15	sing	1.38Å	1.39Å	Aromatic
C15	C14	doub	1.38Å	1.39Å	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	1.39Å	Aromatic
C13	C4	sing	1.48Å	1.50Å	Aromatic
C4	O2	sing	1.35Å	1.37Å	Aromatic
C4	C3	doub	1.37Å	1.39Å	Aromatic
C3	C2	sing	1.40Å	1.39Å	Aromatic
O2	C1	sing	1.35Å	1.37Å	Aromatic
C2	C1	doub	1.38Å	1.39Å	Aromatic
C1	C6	sing	1.41Å	1.48Å
C6	C7	doub	1.36Å	1.34Å
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	1.33Å
C7	C8	sing	1.46Å	1.39Å
N2	C8	sing	1.32Å	1.33Å
C8	O1	doub	1.22Å	1.23Å
N6	H6	sing	0.97Å	1.00Å
C61	H611	sing	1.09Å	1.10Å
C61	H612	sing	1.09Å	1.10Å
C61	H613	sing	1.09Å	1.10Å
C15	H15	sing	1.08Å	1.08Å
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	HA	sing	1.08Å	1.08Å
N3	H3N	sing	0.97Å	1.00Å
N2	H2N	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O4	S2	O3	109.6°	123.2°
O4	S2	N6	109.6°	106.4°
O4	S2	C16	108.8°	106.4°
O3	S2	N6	109.5°	106.4°
O3	S2	C16	109.6°	106.4°
S2	N6	C61	123.4°	120.0°
N6	S2	C16	109.8°	107.2°
S2	N6	H6	105.1°	120.0°
C61	N6	H6	105.1°	120.0°
N6	C61	H611	109.5°	109.4°
N6	C61	H612	109.5°	109.5°
N6	C61	H613	109.5°	109.4°
S2	C16	C15	124.2°	119.8°
S2	C16	C17	114.5°	119.8°
C16	C15	C14	119.8°	120.1°
C15	C16	C17	121.2°	120.4°
C16	C15	H15	120.1°	119.9°
C15	C14	C13	119.3°	119.8°
C14	C15	H15	120.1°	120.0°
C15	C14	H14	120.3°	120.1°
C14	C13	C18	120.2°	119.7°
C14	C13	C4	126.2°	120.1°
C13	C14	H14	120.3°	120.1°
C13	C18	C17	120.8°	119.9°
C18	C13	C4	113.6°	120.2°
C13	C18	H18	119.6°	120.1°
C16	C17	C18	118.7°	120.1°
C16	C17	H17	120.7°	120.0°
C18	C17	H17	120.7°	119.9°
C17	C18	H18	119.6°	120.1°
C13	C4	O2	121.5°	125.6°
C13	C4	C3	130.2°	125.6°
O2	C4	C3	108.2°	108.8°
C4	O2	C1	109.5°	109.3°
C4	C3	C2	106.7°	107.1°
C4	C3	H3	126.6°	126.5°
C3	C2	C1	108.6°	106.8°
C2	C3	H3	126.7°	126.4°
C3	C2	H2	125.7°	126.6°
O2	C1	C2	107.0°	108.0°
O2	C1	C6	125.5°	126.0°
C2	C1	C6	127.5°	126.0°
C1	C2	H2	125.7°	126.6°
C1	C6	C7	123.1°	120.0°
C1	C6	HA	118.4°	120.0°
C6	C7	S1	126.3°	127.7°
C6	C7	C8	127.4°	127.7°
C7	C6	HA	118.5°	120.0°
C7	S1	C9	96.3°	94.7°
S1	C7	C8	106.3°	104.6°
S1	C9	N3	126.9°	126.6°
S1	C9	N2	107.6°	106.6°
N3	C9	N2	125.5°	126.7°
C9	N3	H3N	108.9°	120.0°
C9	N2	C8	116.1°	118.6°
C9	N2	H2N	122.0°	120.6°
C7	C8	N2	113.7°	115.4°
C7	C8	O1	126.1°	122.3°
N2	C8	O1	120.2°	122.3°
C8	N2	H2N	121.9°	120.7°
H611	C61	H612	109.5°	109.5°
H611	C61	H613	109.5°	109.5°
H612	C61	H613	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O4	S2	O3	N6	120.2°	122.9°
O4	S2	O3	C16	119.3°	123.0°
O4	S2	N6	C16	119.5°	113.6°
O4	S2	N6	C61	29.7°	178.5°
O4	S2	C16	C15	107.2°	23.6°
O4	S2	C16	C17	70.5°	156.2°
O4	S2	N6	H6	149.8°	1.5°
O3	S2	N6	C16	120.3°	113.5°
O3	S2	N6	C61	149.9°	48.6°
O3	S2	C16	C15	12.6°	156.5°
O3	S2	C16	C17	169.8°	23.3°
O3	S2	N6	H6	90.0°	131.4°
S2	N6	C61	H6	120.0°	180.0°
N6	S2	C16	C15	132.8°	90.0°
N6	S2	C16	C17	49.5°	90.3°
S2	N6	C61	H611	99.2°	180.0°
S2	N6	C61	H612	140.8°	59.9°
S2	N6	C61	H613	20.8°	60.1°
C61	N6	S2	C16	89.7°	65.0°
N6	C61	H611	H612	120.0°	120.0°
N6	C61	H611	H613	120.0°	119.9°
N6	C61	H612	H613	120.0°	119.9°
S2	C16	C15	C17	177.5°	179.8°
S2	C16	C15	C14	179.0°	180.0°
S2	C16	C17	C18	178.8°	179.7°
C16	S2	N6	H6	30.3°	115.0°
S2	C16	C15	H15	1.0°	0.0°
S2	C16	C17	H17	1.2°	0.0°
C16	C15	C14	H15	180.0°	180.0°
C16	C15	C14	C13	1.1°	0.0°
C15	C16	C17	C18	1.1°	0.6°
C15	C16	C17	H17	178.9°	179.7°
C16	C15	C14	H14	178.9°	180.0°
C15	C14	C13	H14	180.0°	180.0°
C15	C14	C13	C18	0.3°	0.0°
C14	C15	C16	C17	1.4°	0.3°
C15	C14	C13	C4	177.5°	180.0°
C14	C13	C18	C4	178.1°	179.9°
C14	C13	C18	C17	0.0°	0.3°
C14	C13	C4	O2	178.0°	0.0°
C14	C13	C4	C3	0.6°	179.7°
C13	C14	C15	H15	179.0°	180.0°
C14	C13	C18	H18	179.9°	180.0°
C13	C18	C17	C16	0.3°	0.6°
C13	C18	C17	H18	180.0°	179.7°
C18	C13	C4	O2	0.0°	179.9°
C18	C13	C4	C3	177.4°	0.3°
C13	C18	C17	H17	179.7°	179.7°
C18	C13	C14	H14	179.6°	179.9°
C16	C17	C18	H17	180.0°	179.7°
C17	C16	C15	H15	178.6°	179.7°
C16	C17	C18	H18	179.7°	179.7°
C17	C18	C13	C4	178.2°	179.7°
C13	C4	O2	C3	177.9°	179.8°
C13	C4	C3	C2	176.8°	180.0°
C13	C4	O2	C1	177.0°	180.0°
C4	C13	C14	H14	2.5°	0.0°
C4	C13	C18	H18	1.8°	0.1°
C13	C4	C3	H3	3.2°	0.1°
O2	C4	C3	C2	0.9°	0.2°
C4	O2	C1	C2	0.6°	0.1°
C4	O2	C1	C6	179.7°	180.0°
O2	C4	C3	H3	179.1°	179.7°
C4	C3	C2	H3	180.0°	180.0°
C3	C4	O2	C1	0.9°	0.2°
C4	C3	C2	C1	0.5°	0.2°
C4	C3	C2	H2	179.5°	179.9°
C3	C2	C1	O2	0.0°	0.0°
C3	C2	C1	H2	180.0°	179.8°
C3	C2	C1	C6	179.7°	179.8°
O2	C1	C2	C6	179.7°	179.9°
O2	C1	C6	C7	0.6°	0.0°
O2	C1	C2	H2	180.0°	179.8°
O2	C1	C6	HA	179.4°	180.0°
C2	C1	C6	C7	179.8°	179.8°
C1	C2	C3	H3	179.5°	179.8°
C2	C1	C6	HA	0.2°	0.1°
C1	C6	C7	HA	180.0°	180.0°
C1	C6	C7	S1	0.3°	0.0°
C1	C6	C7	C8	179.8°	179.7°
C6	C1	C2	H2	0.3°	0.1°
C6	C7	S1	C8	179.9°	179.7°
C6	C7	S1	C9	179.3°	180.0°
C6	C7	C8	N2	179.8°	179.8°
C6	C7	C8	O1	1.4°	0.0°
C7	S1	C9	N3	179.4°	180.0°
C7	S1	C9	N2	1.0°	0.0°
S1	C7	C8	N2	0.3°	0.5°
S1	C7	C8	O1	178.6°	179.7°
S1	C7	C6	HA	179.7°	180.0°
S1	C9	N3	N2	179.4°	180.0°
C9	S1	C7	C8	0.8°	0.3°
S1	C9	N2	C8	1.0°	0.3°
S1	C9	N3	H3N	180.0°	0.0°
S1	C9	N2	H2N	179.0°	180.0°
N3	C9	N2	C8	179.4°	179.7°
N3	C9	N2	H2N	0.6°	0.0°
C9	N2	C8	C7	0.5°	0.6°
C9	N2	C8	H2N	180.0°	179.7°
C9	N2	C8	O1	179.5°	179.7°
N2	C9	N3	H3N	0.6°	180.0°
C7	C8	N2	O1	179.0°	179.8°
C8	C7	C6	HA	0.2°	0.3°
C7	C8	N2	H2N	179.5°	179.7°
O1	C8	N2	H2N	0.6°	0.0°
H6	N6	C61	H611	20.9°	0.0°
H6	N6	C61	H612	99.1°	120.1°
H6	N6	C61	H613	140.8°	120.0°
H611	C61	H612	H613	120.0°	120.1°
H15	C15	C14	H14	1.1°	0.0°
H17	C17	C18	H18	0.3°	0.1°
H3	C3	C2	H2	0.5°	0.0°

Definition date:	2007-04-27
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB