EN8

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C5	O1	sing	1.43Å	1.41Å
O1	C3	sing	1.43Å	1.37Å
C4	C3	sing	1.53Å	1.49Å
C3	C2	sing	1.53Å	1.50Å
C3	O2	sing	1.43Å	1.44Å
C1	C2	sing	1.53Å	1.50Å
C2	O3	sing	1.43Å	1.44Å
C2	O4	sing	1.43Å	1.40Å
O2	C6	sing	1.36Å	1.39Å
O3	C11	sing	1.36Å	1.38Å
C6	C11	doub	1.39Å	1.37Å	Aromatic
C6	C7	sing	1.39Å	1.38Å	Aromatic
C11	C10	sing	1.39Å	1.36Å	Aromatic
O4	C12	sing	1.43Å	1.42Å
C7	C8	doub	1.39Å	1.41Å	Aromatic
C10	C9	doub	1.38Å	1.37Å	Aromatic
C8	C9	sing	1.39Å	1.39Å	Aromatic
C8	N1	sing	1.40Å	1.37Å
N1	H13	sing	0.97Å	1.00Å
N1	H14	sing	0.97Å	1.00Å
C4	H4	sing	1.09Å	1.10Å
C4	H5	sing	1.09Å	1.10Å
C4	H6	sing	1.09Å	1.10Å
C5	H8	sing	1.09Å	1.10Å
C5	H7	sing	1.09Å	1.10Å
C5	H9	sing	1.09Å	1.10Å
C7	H10	sing	1.08Å	1.08Å
C10	H12	sing	1.08Å	1.08Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C1	H1	sing	1.09Å	1.10Å
C9	H11	sing	1.08Å	1.08Å
C12	H17	sing	1.09Å	1.10Å
C12	H16	sing	1.09Å	1.10Å
C12	H15	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C5	O1	C3	116.2°	114.0°
O1	C5	H8	109.5°	109.5°
O1	C5	H7	109.5°	109.4°
O1	C5	H9	109.4°	109.5°
O1	C3	C4	114.0°	109.7°
O1	C3	C2	110.5°	109.7°
O1	C3	O2	107.4°	109.7°
C4	C3	C2	113.6°	109.7°
C4	C3	O2	105.5°	109.7°
C3	C4	H4	109.5°	109.5°
C3	C4	H5	109.5°	109.5°
C3	C4	H6	109.5°	109.5°
C2	C3	O2	105.1°	108.4°
C3	C2	C1	112.8°	109.8°
C3	C2	O3	105.5°	108.3°
C3	C2	O4	109.9°	109.6°
C3	O2	C6	120.2°	116.7°
C1	C2	O3	105.6°	109.7°
C1	C2	O4	113.1°	109.7°
C2	C1	H2	109.5°	109.5°
C2	C1	H3	109.5°	109.5°
C2	C1	H1	109.4°	109.5°
O3	C2	O4	109.6°	109.7°
C2	O3	C11	117.7°	116.7°
C2	O4	C12	116.2°	114.0°
O2	C6	C11	117.2°	120.7°
O2	C6	C7	122.4°	119.3°
O3	C11	C6	119.6°	120.8°
O3	C11	C10	120.0°	119.3°
C11	C6	C7	120.2°	119.9°
C6	C11	C10	120.3°	119.9°
C6	C7	C8	119.8°	120.0°
C6	C7	H10	120.1°	120.0°
C11	C10	C9	120.6°	120.2°
C11	C10	H12	119.7°	119.9°
O4	C12	H17	109.5°	109.5°
O4	C12	H16	109.5°	109.5°
O4	C12	H15	109.5°	109.5°
C7	C8	C9	118.4°	119.9°
C7	C8	N1	122.4°	120.0°
C8	C7	H10	120.1°	120.0°
C10	C9	C8	120.5°	120.0°
C9	C10	H12	119.7°	119.9°
C10	C9	H11	119.7°	120.0°
C9	C8	N1	119.2°	120.0°
C8	C9	H11	119.7°	120.0°
C8	N1	H13	109.5°	120.0°
C8	N1	H14	109.5°	120.0°
H13	N1	H14	109.4°	119.9°
H4	C4	H5	109.5°	109.5°
H4	C4	H6	109.4°	109.5°
H5	C4	H6	109.5°	109.4°
H8	C5	H7	109.5°	109.4°
H8	C5	H9	109.5°	109.5°
H7	C5	H9	109.5°	109.6°
H2	C1	H3	109.4°	109.4°
H2	C1	H1	109.5°	109.5°
H3	C1	H1	109.5°	109.5°
H17	C12	H16	109.4°	109.4°
H17	C12	H15	109.5°	109.5°
H16	C12	H15	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C5	O1	C3	C4	54.5°	65.1°
C5	O1	C3	C2	176.1°	174.4°
C5	O1	C3	O2	62.0°	55.5°
O1	C5	H8	H7	120.0°	119.9°
O1	C5	H8	H9	120.0°	120.0°
O1	C5	H7	H9	119.9°	120.1°
O1	C3	C4	C2	127.8°	120.5°
O1	C3	C4	O2	117.6°	120.5°
O1	C3	C2	O2	115.6°	119.7°
O1	C3	C2	C1	62.2°	59.6°
O1	C3	C2	O3	52.6°	60.1°
O1	C3	C2	O4	170.6°	179.8°
O1	C3	O2	C6	68.3°	73.6°
O1	C3	C4	H4	180.0°	179.4°
O1	C3	C4	H5	60.0°	59.4°
O1	C3	C4	H6	60.0°	60.6°
C3	O1	C5	H8	180.0°	180.0°
C3	O1	C5	H7	60.0°	60.1°
C3	O1	C5	H9	60.0°	60.0°
C4	C3	C2	O2	114.8°	119.8°
C4	C3	C2	C1	67.4°	60.9°
C4	C3	C2	O3	177.8°	179.4°
C4	C3	C2	O4	59.7°	59.7°
C4	C3	O2	C6	169.7°	165.9°
C3	C4	H4	H5	120.0°	120.0°
C3	C4	H4	H6	120.0°	120.0°
C3	C4	H5	H6	120.0°	120.0°
C3	C2	C1	O3	114.7°	118.8°
C3	C2	C1	O4	125.4°	120.5°
C3	C2	O3	O4	118.3°	119.6°
C2	C3	O2	C6	49.3°	46.1°
C3	C2	O3	C11	54.0°	46.2°
C3	C2	O4	C12	170.1°	174.4°
C2	C3	C4	H4	52.2°	60.0°
C2	C3	C4	H5	172.2°	180.0°
C2	C3	C4	H6	67.8°	60.0°
C3	C2	C1	H2	180.0°	178.9°
C3	C2	C1	H3	60.0°	61.2°
C3	C2	C1	H1	60.0°	58.8°
O2	C3	C2	C1	177.8°	179.3°
O2	C3	C2	O3	63.0°	59.6°
O2	C3	C2	O4	55.1°	60.1°
C3	O2	C6	C11	18.6°	17.3°
C3	O2	C6	C7	166.6°	162.9°
O2	C3	C4	H4	62.4°	58.9°
O2	C3	C4	H5	57.6°	61.1°
O2	C3	C4	H6	177.6°	178.9°
C1	C2	O3	O4	122.1°	120.6°
C1	C2	O3	C11	173.6°	165.9°
C1	C2	O4	C12	62.9°	65.0°
C2	C1	H2	H3	120.0°	120.0°
C2	C1	H2	H1	120.0°	120.0°
C2	C1	H3	H1	120.0°	120.0°
C2	O3	C11	C6	23.1°	17.4°
C2	O3	C11	C10	159.0°	162.8°
O3	C2	O4	C12	54.6°	55.6°
O3	C2	C1	H2	65.3°	60.0°
O3	C2	C1	H3	174.7°	180.0°
O3	C2	C1	H1	54.7°	60.0°
O4	C2	O3	C11	64.3°	73.4°
O4	C2	C1	H2	54.6°	60.6°
O4	C2	C1	H3	65.4°	59.4°
O4	C2	C1	H1	174.6°	179.4°
C2	O4	C12	H17	180.0°	180.0°
C2	O4	C12	H16	60.0°	60.0°
C2	O4	C12	H15	60.0°	60.0°
O2	C6	C11	O3	2.7°	0.6°
O2	C6	C11	C7	174.9°	179.8°
O2	C6	C11	C10	179.5°	179.6°
O2	C6	C7	C8	178.5°	179.7°
O2	C6	C7	H10	1.5°	0.4°
O3	C11	C6	C10	177.8°	179.8°
O3	C11	C6	C7	177.7°	179.6°
O3	C11	C10	C9	179.4°	179.7°
O3	C11	C10	H12	0.7°	0.3°
C11	C6	C7	C8	3.8°	0.1°
C6	C11	C10	C9	2.9°	0.1°
C11	C6	C7	H10	176.2°	179.8°
C6	C11	C10	H12	177.1°	179.9°
C7	C6	C11	C10	4.5°	0.2°
C6	C7	C8	H10	180.0°	179.9°
C6	C7	C8	C9	1.4°	0.1°
C6	C7	C8	N1	177.5°	180.0°
C11	C10	C9	H12	180.0°	180.0°
C11	C10	C9	C8	0.5°	0.0°
C11	C10	C9	H11	179.5°	180.0°
O4	C12	H17	H16	120.0°	120.0°
O4	C12	H17	H15	120.0°	120.0°
O4	C12	H16	H15	120.0°	120.0°
C7	C8	C9	C10	0.2°	0.1°
C7	C8	C9	N1	178.9°	179.9°
C7	C8	N1	H13	180.0°	0.0°
C7	C8	N1	H14	60.0°	179.6°
C7	C8	C9	H11	179.8°	179.9°
C10	C9	C8	H11	180.0°	180.0°
C10	C9	C8	N1	179.2°	180.0°
C9	C8	N1	H13	1.1°	180.0°
C9	C8	N1	H14	118.9°	0.3°
C9	C8	C7	H10	178.6°	180.0°
C8	C9	C10	H12	179.5°	180.0°
C8	N1	H13	H14	120.0°	179.7°
N1	C8	C7	H10	2.5°	0.1°
N1	C8	C9	H11	0.8°	0.0°
H4	C4	H5	H6	120.0°	120.0°
H8	C5	H7	H9	120.0°	120.0°
H12	C10	C9	H11	0.5°	0.0°
H2	C1	H3	H1	120.0°	120.0°
H17	C12	H16	H15	120.0°	120.0°

Release date:	2018-04-11
Definition date:	2018-04-02
Last modified:	2018-04-06
Release status:	REL
Processing site:	EBI
Derived from:	6G5P