CM6

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C1	doub	1.21Å	1.23Å
C1	N1	sing	1.35Å	1.33Å
C1	C7	sing	1.51Å	1.47Å
N1	C2	sing	1.40Å	1.36Å
N1	H1	sing	0.97Å	1.00Å
C2	C3	doub	1.39Å	1.40Å	Aromatic
C2	C6	sing	1.39Å	1.42Å	Aromatic
C3	C4	sing	1.38Å	1.35Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
C4	N2	doub	1.32Å	1.34Å	Aromatic
C4	H4	sing	1.08Å	1.08Å
N2	C5	sing	1.32Å	1.34Å	Aromatic
C5	C6	doub	1.38Å	1.34Å	Aromatic
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C7	N3	sing	1.47Å	1.47Å
C7	C14	sing	1.51Å	1.51Å
C7	H7	sing	1.09Å	1.10Å
N3	S1	sing	1.66Å	1.69Å
N3	HA	sing	0.97Å	1.00Å
S1	O2	doub	1.42Å	1.42Å
S1	O3	doub	1.42Å	1.43Å
S1	C8	sing	1.76Å	1.78Å
C8	C9	doub	1.35Å	1.39Å	Aromatic
C8	C13	sing	1.42Å	1.45Å	Aromatic
C9	C10	sing	1.40Å	1.43Å	Aromatic
C9	H9	sing	1.08Å	1.08Å
C10	C11	doub	1.35Å	1.38Å	Aromatic
C10	H10	sing	1.08Å	1.08Å
C11	C12	sing	1.42Å	1.45Å	Aromatic
C11	H11	sing	1.08Å	1.08Å
C12	N4	doub	1.33Å	1.33Å	Aromatic
C12	C13	sing	1.46Å	1.48Å	Aromatic
N4	S2	sing	1.57Å	1.57Å	Aromatic
S2	N5	sing	1.57Å	1.57Å	Aromatic
N5	C13	doub	1.33Å	1.33Å	Aromatic
C14	C15	doub	1.38Å	1.41Å	Aromatic
C14	C19	sing	1.38Å	1.41Å	Aromatic
C15	C16	sing	1.38Å	1.41Å	Aromatic
C15	H15	sing	1.08Å	1.08Å
C16	C17	doub	1.38Å	1.41Å	Aromatic
C16	H16	sing	1.08Å	1.08Å
C17	C18	sing	1.38Å	1.41Å	Aromatic
C17	H17	sing	1.08Å	1.08Å
C18	C19	doub	1.38Å	1.40Å	Aromatic
C18	H18	sing	1.08Å	1.08Å
C19	H19	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	N1	123.4°	120.0°
O1	C1	C7	119.9°	120.0°
N1	C1	C7	116.7°	120.0°
C1	N1	C2	125.6°	120.0°
C1	N1	H1	117.2°	120.0°
C1	C7	N3	108.4°	109.5°
C1	C7	C14	108.1°	109.5°
C1	C7	H7	113.0°	109.5°
C2	N1	H1	117.2°	120.0°
N1	C2	C3	117.1°	120.8°
N1	C2	C6	122.3°	120.9°
C3	C2	C6	120.5°	118.3°
C2	C3	C4	118.1°	119.1°
C2	C3	H3	120.9°	120.5°
C2	C6	C5	118.3°	119.1°
C2	C6	H6	120.9°	120.4°
C4	C3	H3	120.9°	120.5°
C3	C4	N2	119.0°	120.8°
C3	C4	H4	120.5°	119.6°
N2	C4	H4	120.5°	119.6°
C4	N2	C5	125.0°	121.9°
N2	C5	C6	119.0°	120.8°
N2	C5	H5	120.5°	119.6°
C6	C5	H5	120.5°	119.6°
C5	C6	H6	120.8°	120.5°
N3	C7	C14	114.5°	109.4°
N3	C7	H7	106.4°	109.5°
C7	N3	S1	119.6°	120.0°
C7	N3	HA	106.2°	120.0°
C14	C7	H7	106.7°	109.5°
C7	C14	C15	118.3°	120.0°
C7	C14	C19	121.6°	120.0°
S1	N3	HA	106.2°	120.1°
N3	S1	O2	105.1°	105.8°
N3	S1	O3	103.7°	105.8°
N3	S1	C8	111.1°	107.4°
O2	S1	O3	122.0°	125.3°
O2	S1	C8	106.9°	105.8°
O3	S1	C8	107.8°	105.8°
S1	C8	C9	120.5°	120.0°
S1	C8	C13	119.8°	120.0°
C9	C8	C13	119.8°	120.0°
C8	C9	C10	121.4°	121.6°
C8	C9	H9	119.3°	119.2°
C8	C13	C12	118.6°	118.4°
C8	C13	N5	129.5°	129.5°
C10	C9	H9	119.3°	119.2°
C9	C10	C11	121.4°	121.5°
C9	C10	H10	119.3°	119.3°
C11	C10	H10	119.3°	119.2°
C10	C11	C12	120.1°	120.0°
C10	C11	H11	119.9°	120.0°
C12	C11	H11	119.9°	120.0°
C11	C12	N4	129.7°	129.5°
C11	C12	C13	118.6°	118.5°
N4	C12	C13	111.7°	112.0°
C12	N4	S2	106.4°	106.2°
C12	C13	N5	111.9°	112.1°
N4	S2	N5	103.7°	103.4°
S2	N5	C13	106.3°	106.3°
C15	C14	C19	120.1°	120.0°
C14	C15	C16	119.8°	120.0°
C14	C15	H15	120.1°	120.0°
C14	C19	C18	120.0°	120.0°
C14	C19	H19	120.0°	120.0°
C16	C15	H15	120.1°	120.0°
C15	C16	C17	120.1°	120.0°
C15	C16	H16	119.9°	119.9°
C17	C16	H16	120.0°	120.1°
C16	C17	C18	120.2°	120.0°
C16	C17	H17	119.9°	120.0°
C18	C17	H17	119.9°	120.0°
C17	C18	C19	119.8°	120.0°
C17	C18	H18	120.1°	120.0°
C19	C18	H18	120.1°	120.0°
C18	C19	H19	120.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	N1	C7	179.0°	179.7°
O1	C1	N1	C2	2.2°	5.4°
O1	C1	N1	H1	177.8°	174.7°
O1	C1	C7	N3	37.3°	0.0°
O1	C1	C7	C14	87.3°	120.0°
O1	C1	C7	H7	154.9°	120.0°
C1	N1	C2	H1	180.0°	179.9°
C1	N1	C2	C3	178.4°	148.1°
C1	N1	C2	C6	2.3°	32.3°
N1	C1	C7	N3	141.7°	179.7°
N1	C1	C7	C14	93.7°	60.3°
N1	C1	C7	H7	24.1°	59.7°
C7	C1	N1	C2	176.8°	174.9°
C7	C1	N1	H1	3.2°	5.0°
C1	C7	N3	C14	120.7°	120.0°
C1	C7	N3	H7	121.8°	120.0°
C1	C7	C14	H7	121.8°	120.0°
C1	C7	N3	S1	74.1°	143.1°
C1	C7	N3	HA	45.9°	36.9°
C1	C7	C14	C15	113.1°	100.0°
C1	C7	C14	C19	66.1°	80.2°
N1	C2	C3	C6	179.3°	179.7°
N1	C2	C3	C4	179.3°	180.0°
N1	C2	C3	H3	0.7°	0.1°
N1	C2	C6	C5	179.0°	179.8°
N1	C2	C6	H6	0.9°	0.2°
H1	N1	C2	C3	1.6°	32.0°
H1	N1	C2	C6	177.7°	147.7°
C2	C3	C4	H3	180.0°	179.9°
C2	C3	C4	N2	0.2°	0.0°
C2	C3	C4	H4	179.8°	180.0°
C3	C2	C6	C5	0.2°	0.5°
C3	C2	C6	H6	179.8°	179.9°
C6	C2	C3	C4	0.0°	0.3°
C6	C2	C3	H3	180.0°	179.8°
C2	C6	C5	N2	0.2°	0.5°
C2	C6	C5	H6	180.0°	179.6°
C2	C6	C5	H5	179.8°	179.7°
C3	C4	N2	H4	180.0°	180.0°
C3	C4	N2	C5	0.3°	0.0°
H3	C3	C4	N2	179.7°	179.9°
H3	C3	C4	H4	0.3°	0.1°
C4	N2	C5	C6	0.0°	0.2°
C4	N2	C5	H5	179.9°	180.0°
H4	C4	N2	C5	179.7°	180.0°
N2	C5	C6	H5	180.0°	179.8°
N2	C5	C6	H6	179.8°	180.0°
H5	C5	C6	H6	0.2°	0.1°
N3	C7	C14	H7	117.4°	120.0°
C7	N3	S1	HA	120.0°	180.0°
C7	N3	S1	O2	176.3°	178.2°
C7	N3	S1	O3	47.2°	47.1°
C7	N3	S1	C8	68.4°	65.6°
N3	C7	C14	C15	126.1°	140.0°
N3	C7	C14	C19	54.8°	39.8°
C14	C7	N3	S1	165.2°	96.9°
C14	C7	N3	HA	74.8°	83.1°
C7	C14	C15	C19	179.2°	179.8°
C7	C14	C15	C16	179.4°	179.9°
C7	C14	C15	H15	0.6°	0.0°
C7	C14	C19	C18	179.3°	179.7°
C7	C14	C19	H19	0.7°	0.2°
H7	C7	N3	S1	47.6°	23.1°
H7	C7	N3	HA	167.6°	156.9°
H7	C7	C14	C15	8.7°	20.0°
H7	C7	C14	C19	172.1°	159.7°
N3	S1	O2	O3	117.4°	123.1°
N3	S1	O2	C8	118.1°	113.7°
N3	S1	O3	C8	117.9°	113.8°
N3	S1	C8	C9	115.1°	114.9°
N3	S1	C8	C13	64.1°	65.4°
HA	N3	S1	O2	63.7°	1.8°
HA	N3	S1	O3	167.1°	132.9°
HA	N3	S1	C8	51.6°	114.4°
O2	S1	O3	C8	124.1°	123.1°
O2	S1	C8	C9	130.7°	132.5°
O2	S1	C8	C13	50.1°	47.2°
O3	S1	C8	C9	2.1°	2.3°
O3	S1	C8	C13	177.1°	178.0°
S1	C8	C9	C13	179.2°	179.7°
S1	C8	C9	C10	179.3°	180.0°
S1	C8	C9	H9	0.7°	0.1°
S1	C8	C13	C12	179.2°	179.8°
S1	C8	C13	N5	0.6°	0.6°
C8	C9	C10	H9	180.0°	179.9°
C8	C9	C10	C11	0.2°	0.0°
C8	C9	C10	H10	179.8°	179.9°
C9	C8	C13	C12	0.0°	0.5°
C9	C8	C13	N5	179.8°	179.7°
C13	C8	C9	C10	0.1°	0.3°
C13	C8	C9	H9	179.8°	179.8°
C8	C13	C12	C11	0.1°	0.5°
C8	C13	C12	N4	179.8°	179.7°
C8	C13	C12	N5	179.8°	179.3°
C8	C13	N5	S2	179.8°	179.6°
C9	C10	C11	H10	180.0°	180.0°
C9	C10	C11	C12	0.2°	0.0°
C9	C10	C11	H11	179.9°	180.0°
H9	C9	C10	C11	179.8°	180.0°
H9	C9	C10	H10	0.2°	0.0°
C10	C11	C12	H11	180.0°	179.9°
C10	C11	C12	N4	179.9°	180.0°
C10	C11	C12	C13	0.0°	0.3°
H10	C10	C11	C12	179.8°	180.0°
H10	C10	C11	H11	0.1°	0.0°
C11	C12	N4	C13	179.8°	179.8°
C11	C12	N4	S2	179.8°	180.0°
C11	C12	C13	N5	179.9°	179.8°
H11	C11	C12	N4	0.2°	0.0°
H11	C11	C12	C13	180.0°	179.8°
C12	N4	S2	N5	0.0°	0.0°
N4	C12	C13	N5	0.0°	0.4°
C13	C12	N4	S2	0.0°	0.2°
C12	C13	N5	S2	0.0°	0.4°
N4	S2	N5	C13	0.0°	0.3°
C14	C15	C16	H15	180.0°	179.9°
C14	C15	C16	C17	0.1°	0.1°
C14	C15	C16	H16	179.9°	180.0°
C15	C14	C19	C18	0.2°	0.5°
C15	C14	C19	H19	179.8°	180.0°
C19	C14	C15	C16	0.2°	0.3°
C19	C14	C15	H15	179.8°	179.8°
C14	C19	C18	C17	0.0°	0.5°
C14	C19	C18	H19	180.0°	179.5°
C14	C19	C18	H18	180.0°	179.7°
C15	C16	C17	H16	180.0°	180.0°
C15	C16	C17	C18	0.1°	0.0°
C15	C16	C17	H17	179.9°	180.0°
H15	C15	C16	C17	179.9°	180.0°
H15	C15	C16	H16	0.1°	0.1°
C16	C17	C18	H17	180.0°	180.0°
C16	C17	C18	C19	0.1°	0.2°
C16	C17	C18	H18	179.9°	180.0°
H16	C16	C17	C18	179.9°	180.0°
H16	C16	C17	H17	0.1°	0.0°
C17	C18	C19	H18	180.0°	179.8°
C17	C18	C19	H19	180.0°	180.0°
H17	C17	C18	C19	179.9°	179.8°
H17	C17	C18	H18	0.1°	0.0°
H18	C18	C19	H19	0.0°	0.2°

Definition date:	2006-03-17
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI