CAW

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C9	C14	sing	1.39Å	1.39Å	Aromatic
C9	C10	doub	1.39Å	1.40Å	Aromatic
C14	C13	doub	1.36Å	1.40Å	Aromatic
C13	C12	sing	1.41Å	1.40Å	Aromatic
C12	C18	sing	1.40Å	1.39Å	Aromatic
C12	C11	doub	1.42Å	1.41Å	Aromatic
C18	C17	doub	1.36Å	1.39Å	Aromatic
C17	C16	sing	1.39Å	1.39Å	Aromatic
C16	C15	doub	1.36Å	1.39Å	Aromatic
C15	C11	sing	1.40Å	1.39Å	Aromatic
C11	C10	sing	1.46Å	1.40Å	Aromatic
C10	C8	sing	1.47Å	1.41Å
C8	O8	doub	1.22Å	1.24Å
C8	N2	sing	1.35Å	1.38Å
N2	C7	sing	1.35Å	1.37Å
C7	O7	doub	1.22Å	1.23Å
C7	N1	sing	1.35Å	1.36Å
N1	C1	sing	1.47Å	1.48Å
C1	O5	sing	1.43Å	1.45Å
C1	C2	sing	1.53Å	1.55Å
O5	C5	sing	1.43Å	1.44Å
C5	C6	sing	1.53Å	1.54Å
C5	C4	sing	1.53Å	1.56Å
C6	O6	sing	1.43Å	1.43Å
C4	O4	sing	1.43Å	1.45Å
C4	C3	sing	1.53Å	1.55Å
C3	O3	sing	1.43Å	1.44Å
C3	C2	sing	1.53Å	1.56Å
O2	C2	sing	1.43Å	1.44Å
C9	H9	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
C18	H18	sing	1.08Å	1.08Å
C17	H17	sing	1.08Å	1.08Å
C16	H16	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
N2	H2	sing	0.97Å	1.00Å
N1	H1	sing	0.97Å	1.00Å
C1	HA	sing	1.09Å	1.10Å
C2	HB	sing	1.09Å	1.10Å
C5	H5	sing	1.09Å	1.10Å
C6	H61C	sing	1.09Å	1.10Å
C6	H62C	sing	1.09Å	1.10Å
C4	H4	sing	1.09Å	1.10Å
O6	H6	sing	0.97Å	0.95Å
O4	HC	sing	0.97Å	0.95Å
C3	H3	sing	1.09Å	1.10Å
O3	HD	sing	0.97Å	0.95Å
O2	H2A	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C14	C9	C10	122.1°	120.6°
C9	C14	C13	119.0°	121.8°
C14	C9	H9	118.9°	119.7°
C9	C14	H14	120.5°	119.1°
C9	C10	C11	118.6°	118.6°
C9	C10	C8	117.9°	120.7°
C10	C9	H9	119.0°	119.7°
C14	C13	C12	119.7°	120.7°
C13	C14	H14	120.5°	119.1°
C14	C13	H13	120.2°	119.7°
C13	C12	C18	119.1°	121.3°
C13	C12	C11	121.0°	119.4°
C12	C13	H13	120.1°	119.7°
C18	C12	C11	120.0°	119.2°
C12	C18	C17	119.8°	119.6°
C12	C18	H18	120.1°	120.2°
C12	C11	C15	119.4°	119.6°
C12	C11	C10	119.6°	118.9°
C18	C17	C16	120.6°	121.0°
C17	C18	H18	120.1°	120.2°
C18	C17	H17	119.7°	119.5°
C17	C16	C15	119.6°	120.9°
C16	C17	H17	119.7°	119.5°
C17	C16	H16	120.2°	119.5°
C16	C15	C11	120.6°	119.6°
C15	C16	H16	120.2°	119.6°
C16	C15	H15	119.7°	120.2°
C15	C11	C10	121.0°	121.5°
C11	C15	H15	119.7°	120.2°
C11	C10	C8	123.5°	120.7°
C10	C8	O8	117.9°	120.0°
C10	C8	N2	116.5°	120.0°
O8	C8	N2	125.6°	120.0°
C8	N2	C7	122.3°	120.0°
C8	N2	H2	118.8°	120.0°
N2	C7	O7	122.1°	120.0°
N2	C7	N1	118.0°	120.0°
C7	N2	H2	118.8°	120.0°
O7	C7	N1	119.9°	120.0°
C7	N1	C1	122.4°	120.0°
C7	N1	H1	118.8°	120.0°
N1	C1	O5	109.4°	109.5°
N1	C1	C2	113.1°	109.5°
C1	N1	H1	118.8°	120.0°
N1	C1	HA	109.2°	109.5°
O5	C1	C2	107.1°	109.4°
C1	O5	C5	110.6°	114.1°
O5	C1	HA	109.6°	109.5°
C1	C2	C3	108.4°	109.2°
C1	C2	O2	111.1°	109.5°
C2	C1	HA	108.3°	109.5°
C1	C2	HB	108.6°	109.5°
O5	C5	C6	107.3°	109.5°
O5	C5	C4	110.3°	109.4°
O5	C5	H5	110.3°	109.5°
C6	C5	C4	111.1°	109.5°
C5	C6	O6	110.4°	109.5°
C6	C5	H5	109.0°	109.5°
C5	C6	H61C	109.2°	109.5°
C5	C6	H62C	109.2°	109.4°
C5	C4	O4	109.7°	109.5°
C5	C4	C3	110.8°	109.1°
C4	C5	H5	108.8°	109.5°
C5	C4	H4	108.7°	109.6°
O6	C6	H61C	109.2°	109.5°
O6	C6	H62C	109.2°	109.5°
C6	O6	H6	109.5°	114.0°
O4	C4	C3	108.9°	109.5°
O4	C4	H4	110.1°	109.6°
C4	O4	HC	109.5°	114.0°
C4	C3	O3	108.5°	109.5°
C4	C3	C2	110.6°	109.0°
C3	C4	H4	108.7°	109.6°
C4	C3	H3	108.6°	109.6°
O3	C3	C2	110.4°	109.5°
O3	C3	H3	110.2°	109.6°
C3	O3	HD	109.5°	113.9°
C3	C2	O2	110.3°	109.5°
C3	C2	HB	108.4°	109.6°
C2	C3	H3	108.5°	109.6°
O2	C2	HB	110.0°	109.6°
C2	O2	H2A	109.5°	114.0°
H61C	C6	H62C	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C14	C9	C10	H9	180.0°	179.7°
C9	C14	C13	H14	180.0°	180.0°
C9	C14	C13	C12	0.4°	0.0°
C14	C9	C10	C11	0.4°	0.0°
C14	C9	C10	C8	179.3°	180.0°
C9	C14	C13	H13	179.6°	180.0°
C10	C9	C14	C13	0.0°	0.0°
C9	C10	C11	C12	0.4°	0.0°
C9	C10	C11	C15	179.7°	180.0°
C9	C10	C11	C8	178.9°	180.0°
C9	C10	C8	O8	46.5°	174.2°
C9	C10	C8	N2	132.9°	5.8°
C10	C9	C14	H14	180.0°	180.0°
C14	C13	C12	H13	180.0°	180.0°
C14	C13	C12	C18	179.5°	180.0°
C14	C13	C12	C11	0.4°	0.0°
C13	C14	C9	H9	180.0°	179.7°
C13	C12	C18	C11	179.9°	180.0°
C13	C12	C18	C17	179.9°	180.0°
C13	C12	C11	C15	180.0°	180.0°
C13	C12	C11	C10	0.0°	0.0°
C12	C13	C14	H14	179.6°	179.9°
C13	C12	C18	H18	0.1°	0.1°
C12	C18	C17	H18	180.0°	180.0°
C12	C18	C17	C16	0.4°	0.0°
C18	C12	C11	C15	0.1°	0.0°
C18	C12	C11	C10	180.0°	180.0°
C18	C12	C13	H13	0.4°	0.0°
C12	C18	C17	H17	179.6°	180.0°
C11	C12	C18	C17	0.0°	0.0°
C12	C11	C15	C16	0.1°	0.1°
C12	C11	C15	C10	179.9°	180.0°
C12	C11	C10	C8	179.3°	180.0°
C11	C12	C13	H13	179.6°	180.0°
C11	C12	C18	H18	180.0°	180.0°
C12	C11	C15	H15	179.9°	180.0°
C18	C17	C16	H17	180.0°	180.0°
C18	C17	C16	C15	0.6°	0.0°
C18	C17	C16	H16	179.4°	179.9°
C17	C16	C15	H16	180.0°	179.9°
C17	C16	C15	C11	0.5°	0.0°
C16	C17	C18	H18	179.6°	179.9°
C17	C16	C15	H15	179.5°	180.0°
C16	C15	C11	H15	180.0°	179.9°
C16	C15	C11	C10	179.8°	180.0°
C15	C16	C17	H17	179.4°	180.0°
C15	C11	C10	C8	0.8°	0.1°
C11	C15	C16	H16	179.5°	179.9°
C11	C10	C8	O8	132.4°	5.8°
C11	C10	C8	N2	48.2°	174.2°
C11	C10	C9	H9	179.6°	179.8°
C10	C11	C15	H15	0.2°	0.1°
C10	C8	O8	N2	179.3°	180.0°
C10	C8	N2	C7	178.4°	180.0°
C8	C10	C9	H9	0.7°	0.2°
C10	C8	N2	H2	1.6°	0.0°
O8	C8	N2	C7	0.9°	0.0°
O8	C8	N2	H2	179.0°	180.0°
C8	N2	C7	H2	180.0°	179.9°
C8	N2	C7	O7	0.4°	0.1°
C8	N2	C7	N1	178.9°	NaN°
N2	C7	O7	N1	179.4°	179.9°
N2	C7	N1	C1	180.0°	180.0°
N2	C7	N1	H1	0.0°	0.1°
O7	C7	N1	C1	0.6°	0.0°
O7	C7	N2	H2	179.6°	180.0°
O7	C7	N1	H1	179.4°	180.0°
C7	N1	C1	H1	180.0°	179.9°
C7	N1	C1	O5	100.3°	95.0°
C7	N1	C1	C2	140.4°	145.1°
N1	C7	N2	H2	1.1°	0.1°
C7	N1	C1	HA	19.7°	25.1°
N1	C1	O5	C2	122.9°	120.0°
N1	C1	O5	HA	119.8°	120.0°
N1	C1	C2	HA	121.2°	120.0°
N1	C1	O5	C5	167.1°	178.9°
N1	C1	C2	C3	176.2°	177.6°
N1	C1	C2	O2	54.9°	62.5°
N1	C1	C2	HB	66.2°	57.7°
O5	C1	C2	HA	118.1°	120.0°
C1	O5	C5	C6	174.1°	178.8°
C1	O5	C5	C4	64.8°	61.2°
O5	C1	C2	C3	63.1°	57.6°
O5	C1	C2	O2	175.6°	177.5°
O5	C1	N1	H1	79.7°	85.0°
O5	C1	C2	HB	54.4°	62.3°
C1	O5	C5	H5	55.4°	58.8°
C2	C1	O5	C5	69.9°	61.1°
C1	C2	C3	C4	53.9°	57.0°
C1	C2	C3	O3	173.9°	176.8°
C1	C2	C3	O2	121.8°	119.9°
C1	C2	C3	HB	117.6°	119.9°
C1	C2	O2	HB	120.3°	120.1°
C2	C1	N1	H1	39.6°	35.0°
C1	C2	C3	H3	65.2°	62.9°
C1	C2	O2	H2A	180.0°	60.0°
O5	C5	C6	C4	120.6°	120.0°
O5	C5	C6	H5	119.5°	120.0°
O5	C5	C4	H5	121.1°	120.0°
O5	C5	C6	O6	71.2°	65.0°
O5	C5	C4	O4	173.3°	177.5°
O5	C5	C4	C3	53.1°	57.6°
C5	O5	C1	HA	47.3°	58.8°
O5	C5	C6	H61C	49.0°	175.0°
O5	C5	C6	H62C	168.7°	55.0°
O5	C5	C4	H4	66.2°	62.3°
C6	C5	C4	H5	120.0°	120.0°
C5	C6	O6	H61C	120.2°	120.1°
C5	C6	O6	H62C	120.1°	120.0°
C6	C5	C4	O4	67.8°	62.5°
C6	C5	C4	C3	172.0°	177.7°
C5	C6	H61C	H62C	119.6°	119.9°
C6	C5	C4	H4	52.6°	57.7°
C5	C6	O6	H6	180.0°	180.0°
C4	C5	C6	O6	49.4°	175.1°
C5	C4	O4	C3	121.4°	119.6°
C5	C4	O4	H4	119.6°	120.2°
C5	C4	C3	H4	119.3°	120.0°
C5	C4	C3	O3	169.9°	176.8°
C5	C4	C3	C2	48.7°	57.0°
C4	C5	C6	H61C	169.6°	55.0°
C4	C5	C6	H62C	70.7°	64.9°
C5	C4	O4	HC	180.0°	180.0°
C5	C4	C3	H3	70.2°	62.9°
O6	C6	C5	H5	169.3°	55.1°
O6	C6	H61C	H62C	119.6°	120.0°
O4	C4	C3	H4	120.0°	120.2°
O4	C4	C3	O3	69.4°	63.3°
O4	C4	C3	C2	169.4°	176.9°
O4	C4	C5	H5	52.2°	57.5°
O4	C4	C3	H3	50.5°	56.9°
C4	C3	O3	C2	121.4°	119.5°
C4	C3	O3	H3	118.8°	120.2°
C4	C3	C2	H3	119.0°	120.0°
C4	C3	C2	O2	175.7°	176.9°
C4	C3	C2	HB	63.8°	62.9°
C3	C4	C5	H5	68.0°	62.4°
C3	C4	O4	HC	58.7°	60.4°
C4	C3	O3	HD	180.0°	180.0°
O3	C3	C2	H3	120.9°	120.2°
O3	C3	C2	O2	64.2°	63.3°
O3	C3	C2	HB	56.3°	57.0°
O3	C3	C4	H4	50.6°	56.9°
C3	C2	O2	HB	119.5°	120.2°
C3	C2	C1	HA	55.0°	62.4°
C2	C3	C4	H4	70.6°	63.0°
C2	C3	O3	HD	58.6°	60.4°
C3	C2	O2	H2A	59.8°	179.7°
O2	C2	C1	HA	66.3°	57.5°
O2	C2	C3	H3	56.7°	57.0°
H9	C9	C14	H14	0.0°	0.3°
H14	C14	C13	H13	0.4°	0.0°
H18	C18	C17	H17	0.4°	0.0°
H17	C17	C16	H16	0.6°	0.1°
H16	C16	C15	H15	0.5°	0.0°
H1	N1	C1	HA	160.3°	155.0°
HA	C1	C2	HB	172.6°	177.7°
HB	C2	C3	H3	177.2°	177.2°
HB	C2	O2	H2A	59.7°	60.1°
H5	C5	C6	H61C	70.5°	65.0°
H5	C5	C6	H62C	49.2°	175.0°
H5	C5	C4	H4	172.7°	177.7°
H61C	C6	O6	H6	59.8°	60.0°
H62C	C6	O6	H6	59.9°	60.0°
H4	C4	O4	HC	60.4°	59.8°
H4	C4	C3	H3	170.4°	177.1°
H3	C3	O3	HD	61.2°	59.8°

Release date:	2013-12-11
Definition date:	2012-11-21
Last modified:	2014-09-05
Release status:	REL
Processing site:	EBI
Derived from:	3ZCS