II6

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C4	sing	1.53Å	1.52Å
C1	C5	sing	1.53Å	1.51Å
C2	C4	sing	1.53Å	1.52Å
C2	C6	sing	1.53Å	1.52Å
C3	C5	sing	1.53Å	1.52Å
C3	C6	sing	1.53Å	1.52Å
C4	C7	sing	1.53Å	1.50Å
C5	C8	sing	1.53Å	1.52Å
C6	C9	sing	1.53Å	1.51Å
C8	N10	sing	1.47Å	1.46Å
C9	O11	sing	1.43Å	1.42Å
C1	H11C	sing	1.09Å	1.10Å
C1	H12C	sing	1.09Å	1.10Å
C4	H4	sing	1.09Å	1.10Å
C5	H5	sing	1.09Å	1.10Å
C2	H21C	sing	1.09Å	1.10Å
C2	H22C	sing	1.09Å	1.10Å
C6	H6	sing	1.09Å	1.10Å
C3	H31C	sing	1.09Å	1.10Å
C3	H32C	sing	1.09Å	1.10Å
C7	H71C	sing	1.09Å	1.10Å
C7	H72C	sing	1.09Å	1.10Å
C7	H73C	sing	1.09Å	1.10Å
C8	H81C	sing	1.09Å	1.10Å
C8	H82C	sing	1.09Å	1.10Å
C9	H91C	sing	1.09Å	1.10Å
C9	H92C	sing	1.09Å	1.10Å
N10	H101	sing	1.01Å	1.00Å
N10	H102	sing	1.01Å	1.00Å
O11	H11	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C4	C1	C5	109.8°	109.5°
C1	C4	C2	111.9°	109.5°
C1	C4	C7	109.0°	109.5°
C4	C1	H11C	109.4°	109.4°
C4	C1	H12C	109.4°	109.5°
C1	C4	H4	108.9°	109.4°
C1	C5	C3	111.4°	109.4°
C1	C5	C8	113.6°	109.5°
C5	C1	H11C	109.4°	109.5°
C5	C1	H12C	109.4°	109.5°
C1	C5	H5	104.9°	109.5°
C4	C2	C6	111.0°	109.5°
C2	C4	C7	108.9°	109.4°
C2	C4	H4	108.9°	109.4°
C4	C2	H21C	109.1°	109.5°
C4	C2	H22C	109.1°	109.5°
C2	C6	C3	111.0°	109.5°
C2	C6	C9	110.8°	109.5°
C6	C2	H21C	109.1°	109.5°
C6	C2	H22C	109.1°	109.4°
C2	C6	H6	108.3°	109.4°
C5	C3	C6	108.3°	109.5°
C3	C5	C8	115.9°	109.4°
C3	C5	H5	104.9°	109.5°
C5	C3	H31C	109.8°	109.5°
C5	C3	H32C	109.8°	109.4°
C3	C6	C9	109.6°	109.5°
C3	C6	H6	108.4°	109.5°
C6	C3	H31C	109.7°	109.5°
C6	C3	H32C	109.8°	109.4°
C7	C4	H4	109.1°	109.5°
C4	C7	H71C	109.5°	109.5°
C4	C7	H72C	109.5°	109.4°
C4	C7	H73C	109.5°	109.5°
C5	C8	N10	113.7°	109.4°
C8	C5	H5	104.8°	109.5°
C5	C8	H81C	108.4°	109.4°
C5	C8	H82C	108.4°	109.5°
C6	C9	O11	109.1°	109.5°
C9	C6	H6	108.6°	109.5°
C6	C9	H91C	109.5°	109.5°
C6	C9	H92C	109.6°	109.5°
N10	C8	H81C	108.4°	109.5°
N10	C8	H82C	108.4°	109.5°
C8	N10	H101	109.5°	111.0°
C8	N10	H102	109.4°	111.0°
O11	C9	H91C	109.6°	109.4°
O11	C9	H92C	109.6°	109.5°
C9	O11	H11	109.5°	114.0°
H11C	C1	H12C	109.5°	109.5°
H21C	C2	H22C	109.4°	109.5°
H31C	C3	H32C	109.5°	109.5°
H71C	C7	H72C	109.5°	109.5°
H71C	C7	H73C	109.5°	109.5°
H72C	C7	H73C	109.5°	109.5°
H81C	C8	H82C	109.5°	109.5°
H91C	C9	H92C	109.5°	109.5°
H101	N10	H102	109.5°	111.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C4	C1	C5	H11C	120.1°	120.0°
C4	C1	C5	H12C	120.0°	120.0°
C1	C4	C2	C7	120.6°	120.0°
C1	C4	C2	H4	120.4°	120.0°
C1	C4	C2	C6	53.5°	60.0°
C4	C1	C5	C3	58.6°	60.0°
C1	C4	C7	H4	118.8°	120.0°
C4	C1	C5	C8	168.2°	180.0°
C4	C1	H11C	H12C	119.8°	120.0°
C4	C1	C5	H5	54.3°	60.0°
C1	C4	C2	H21C	173.8°	179.9°
C1	C4	C2	H22C	66.7°	60.0°
C1	C4	C7	H71C	180.0°	60.0°
C1	C4	C7	H72C	60.0°	180.0°
C1	C4	C7	H73C	60.0°	60.0°
C5	C1	C4	C2	54.4°	60.0°
C1	C5	C3	C8	131.9°	120.0°
C1	C5	C3	H5	113.0°	120.0°
C1	C5	C3	C6	60.9°	60.1°
C5	C1	C4	C7	174.9°	180.0°
C1	C5	C8	H5	113.9°	120.1°
C1	C5	C8	N10	79.8°	65.0°
C5	C1	H11C	H12C	119.9°	120.0°
C5	C1	C4	H4	66.1°	60.0°
C1	C5	C3	H31C	58.9°	60.0°
C1	C5	C3	H32C	179.2°	180.0°
C1	C5	C8	H81C	40.9°	175.0°
C1	C5	C8	H82C	159.6°	55.0°
C4	C2	C6	H21C	120.2°	120.0°
C4	C2	C6	H22C	120.3°	120.0°
C4	C2	C6	C3	56.2°	60.0°
C2	C4	C7	H4	118.8°	120.0°
C4	C2	C6	C9	178.2°	180.0°
C2	C4	C1	H11C	65.7°	60.0°
C2	C4	C1	H12C	174.4°	180.0°
C4	C2	H21C	H22C	119.3°	120.0°
C4	C2	C6	H6	62.8°	60.0°
C2	C4	C7	H71C	57.7°	60.0°
C2	C4	C7	H72C	177.6°	60.0°
C2	C4	C7	H73C	62.3°	180.0°
C2	C6	C3	C5	59.1°	60.1°
C2	C6	C3	C9	122.7°	120.0°
C2	C6	C3	H6	118.9°	120.0°
C6	C2	C4	C7	174.2°	180.0°
C2	C6	C9	H6	118.9°	120.0°
C2	C6	C9	O11	64.5°	65.0°
C6	C2	C4	H4	66.9°	60.0°
C6	C2	H21C	H22C	119.3°	120.0°
C2	C6	C3	H31C	60.7°	60.0°
C2	C6	C3	H32C	178.9°	180.0°
C2	C6	C9	H91C	55.5°	55.0°
C2	C6	C9	H92C	175.6°	175.0°
C5	C3	C6	H31C	119.8°	120.1°
C5	C3	C6	H32C	119.8°	119.9°
C3	C5	C8	H5	115.1°	120.0°
C5	C3	C6	C9	178.2°	180.0°
C3	C5	C8	N10	51.2°	175.0°
C3	C5	C1	H11C	61.4°	59.9°
C3	C5	C1	H12C	178.6°	180.0°
C5	C3	C6	H6	59.8°	59.9°
C5	C3	H31C	H32C	120.5°	120.0°
C3	C5	C8	H81C	171.8°	55.0°
C3	C5	C8	H82C	69.4°	65.0°
C6	C3	C5	C8	167.1°	180.0°
C3	C6	C9	H6	118.3°	120.1°
C3	C6	C9	O11	172.7°	175.0°
C6	C3	C5	H5	52.0°	60.0°
C3	C6	C2	H21C	176.4°	180.0°
C3	C6	C2	H22C	64.1°	60.0°
C6	C3	H31C	H32C	120.5°	120.0°
C3	C6	C9	H91C	67.3°	65.0°
C3	C6	C9	H92C	52.8°	55.0°
C7	C4	C1	H11C	54.9°	60.0°
C7	C4	C1	H12C	65.0°	60.0°
C7	C4	C2	H21C	65.6°	60.1°
C7	C4	C2	H22C	53.9°	60.0°
C4	C7	H71C	H72C	120.0°	120.0°
C4	C7	H71C	H73C	120.0°	120.0°
C4	C7	H72C	H73C	120.0°	119.9°
C5	C8	N10	H81C	120.6°	120.0°
C5	C8	N10	H82C	120.6°	120.0°
C8	C5	C1	H11C	71.7°	60.0°
C8	C5	C1	H12C	48.2°	60.0°
C8	C5	C3	H31C	73.1°	60.0°
C8	C5	C3	H32C	47.3°	60.0°
C5	C8	H81C	H82C	118.0°	120.0°
C5	C8	N10	H101	180.0°	56.0°
C5	C8	N10	H102	60.0°	180.0°
C6	C9	O11	H91C	119.9°	120.0°
C6	C9	O11	H92C	120.0°	120.0°
C9	C6	C2	H21C	61.6°	60.1°
C9	C6	C2	H22C	57.9°	60.0°
C9	C6	C3	H31C	62.0°	60.0°
C9	C6	C3	H32C	58.4°	60.0°
C6	C9	H91C	H92C	120.1°	120.0°
C6	C9	O11	H11	180.0°	180.0°
N10	C8	C5	H5	166.3°	55.0°
N10	C8	H81C	H82C	118.1°	120.1°
C8	N10	H101	H102	120.0°	124.0°
O11	C9	C6	H6	54.4°	55.0°
O11	C9	H91C	H92C	120.2°	120.0°
H11C	C1	C4	H4	173.9°	180.0°
H11C	C1	C5	H5	174.4°	179.9°
H12C	C1	C4	H4	53.9°	60.1°
H12C	C1	C5	H5	65.7°	60.0°
H4	C4	C2	H21C	53.4°	60.0°
H4	C4	C2	H22C	172.9°	180.0°
H4	C4	C7	H71C	61.2°	180.0°
H4	C4	C7	H72C	58.8°	60.0°
H4	C4	C7	H73C	178.8°	60.0°
H5	C5	C3	H31C	171.9°	180.0°
H5	C5	C3	H32C	67.8°	60.0°
H5	C5	C8	H81C	73.1°	65.0°
H5	C5	C8	H82C	45.7°	175.0°
H21C	C2	C6	H6	57.5°	59.9°
H22C	C2	C6	H6	177.0°	180.0°
H6	C6	C3	H31C	179.6°	NaN°
H6	C6	C3	H32C	60.0°	60.0°
H6	C6	C9	H91C	174.4°	174.9°
H6	C6	C9	H92C	65.5°	65.0°
H71C	C7	H72C	H73C	120.0°	120.1°
H81C	C8	N10	H101	59.4°	63.9°
H81C	C8	N10	H102	179.4°	60.1°
H82C	C8	N10	H101	59.4°	176.0°
H82C	C8	N10	H102	60.6°	60.0°
H91C	C9	O11	H11	60.1°	60.0°
H92C	C9	O11	H11	60.0°	60.1°

Release date:	2015-05-13
Definition date:	2015-03-08
Last modified:	2015-05-08
Release status:	REL
Processing site:	EBI
Derived from:	5ALL