E4E

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O4	C17	sing	1.43Å	1.42Å
C17	C1	sing	1.54Å	1.52Å
C17	C13	sing	1.55Å	1.53Å
O3	C13	sing	1.43Å	1.42Å
O	C1	sing	1.43Å	1.40Å
C1	O1	sing	1.44Å	1.42Å
C13	C2	sing	1.54Å	1.52Å
O1	C2	sing	1.44Å	1.44Å
C2	C3	sing	1.53Å	1.52Å
C3	N	sing	1.46Å	1.45Å
N	C4	sing	1.38Å	1.34Å
C4	N1	sing	1.37Å	1.32Å	Aromatic
C4	N5	doub	1.31Å	1.35Å	Aromatic
N1	C5	sing	1.38Å	1.40Å	Aromatic
N5	C12	sing	1.36Å	1.39Å	Aromatic
C5	C12	doub	1.41Å	1.40Å	Aromatic
C5	C6	sing	1.38Å	1.40Å	Aromatic
C12	C11	sing	1.39Å	1.39Å	Aromatic
C6	C7	doub	1.39Å	1.40Å	Aromatic
C11	C10	doub	1.39Å	1.40Å	Aromatic
C7	C10	sing	1.42Å	1.40Å	Aromatic
C7	N2	sing	1.36Å	1.40Å
C10	C9	sing	1.47Å	1.47Å
N2	C8	doub	1.31Å	1.33Å
C9	O2	doub	1.22Å	1.23Å
C9	N4	sing	1.35Å	1.38Å
C8	N4	sing	1.37Å	1.37Å
C8	N3	sing	1.37Å	1.33Å
C1	H1	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C3	H3	sing	1.09Å	1.10Å
C3	H4	sing	1.09Å	1.10Å
C6	H6	sing	1.08Å	1.08Å
N	H7	sing	0.97Å	1.00Å
C11	H8	sing	1.08Å	1.08Å
C13	H9	sing	1.09Å	1.10Å
N3	H10	sing	0.97Å	1.00Å
N3	H11	sing	0.97Å	1.00Å
N4	H12	sing	0.97Å	1.00Å
N1	H13	sing	0.97Å	1.00Å
C17	H15	sing	1.09Å	1.10Å
O4	H16	sing	0.97Å	0.95Å
O3	H17	sing	0.97Å	0.95Å
O	C14	sing	1.43Å	30.50Å
C14	H5	sing	1.09Å	0.00Å
C14	H14	sing	1.09Å	0.00Å
C14	H18	sing	1.09Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O4	C17	C1	111.1°	110.5°
O4	C17	C13	111.7°	110.5°
O4	C17	H15	111.6°	110.6°
C17	O4	H16	109.5°	114.0°
C1	C17	C13	101.9°	104.1°
C17	C1	O	108.4°	110.5°
C17	C1	O1	105.2°	104.8°
C17	C1	H1	109.3°	110.4°
C1	C17	H15	110.1°	110.5°
C17	C13	O3	111.0°	110.6°
C17	C13	C2	101.8°	104.0°
C17	C13	H9	110.9°	110.5°
C13	C17	H15	110.0°	110.5°
O3	C13	C2	109.1°	110.5°
O3	C13	H9	112.5°	110.5°
C13	O3	H17	109.5°	114.0°
O	C1	O1	111.8°	110.4°
O	C1	H1	111.1°	110.4°
C1	O	C14	71.4°	114.0°
C1	O1	C2	111.4°	105.3°
O1	C1	H1	110.8°	110.4°
C13	C2	O1	104.7°	104.8°
C13	C2	C3	115.7°	110.4°
C13	C2	H2	109.4°	110.5°
C2	C13	H9	111.0°	110.5°
O1	C2	C3	106.9°	110.4°
O1	C2	H2	110.5°	110.4°
C2	C3	N	114.1°	109.5°
C3	C2	H2	109.5°	110.3°
C2	C3	H3	108.3°	109.5°
C2	C3	H4	108.3°	109.5°
C3	N	C4	123.1°	120.0°
N	C3	H3	108.3°	109.5°
N	C3	H4	108.3°	109.5°
C3	N	H7	106.0°	120.1°
N	C4	N1	123.8°	125.0°
N	C4	N5	123.5°	125.0°
C4	N	H7	106.0°	120.0°
N1	C4	N5	112.7°	110.0°
C4	N1	C5	105.2°	107.3°
C4	N1	H13	127.4°	126.4°
C4	N5	C12	107.2°	109.6°
N1	C5	C12	109.3°	106.1°
N1	C5	C6	130.6°	133.3°
C5	N1	H13	127.4°	126.3°
N5	C12	C5	105.6°	107.0°
N5	C12	C11	133.1°	132.9°
C12	C5	C6	120.0°	120.6°
C5	C12	C11	121.2°	120.1°
C5	C6	C7	119.4°	119.8°
C5	C6	H6	120.3°	120.1°
C12	C11	C10	118.7°	119.5°
C12	C11	H8	120.6°	120.3°
C6	C7	C10	119.7°	119.7°
C6	C7	N2	118.4°	121.3°
C7	C6	H6	120.3°	120.1°
C11	C10	C7	120.9°	120.4°
C11	C10	C9	120.1°	121.5°
C10	C11	H8	120.6°	120.2°
C10	C7	N2	121.8°	119.0°
C7	C10	C9	118.9°	118.1°
C7	N2	C8	117.9°	121.6°
C10	C9	O2	123.7°	121.2°
C10	C9	N4	114.9°	117.6°
N2	C8	N4	122.7°	123.1°
N2	C8	N3	120.0°	118.5°
O2	C9	N4	121.4°	121.2°
C9	N4	C8	123.8°	120.6°
C9	N4	H12	118.1°	119.7°
N4	C8	N3	117.3°	118.4°
C8	N4	H12	118.1°	119.7°
C8	N3	H10	120.0°	120.0°
C8	N3	H11	120.0°	120.0°
H3	C3	H4	109.5°	109.4°
H10	N3	H11	120.0°	120.0°
O	C14	H5	90.0°	109.5°
O	C14	H14	90.0°	109.5°
O	C14	H18	90.0°	109.6°
H5	C14	H14	90.0°	109.4°
H5	C14	H18	90.0°	109.4°
H14	C14	H18	90.0°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O4	C17	C1	C13	119.1°	118.7°
O4	C17	C1	H15	124.2°	122.7°
O4	C17	C13	H15	124.6°	122.7°
O4	C17	C13	O3	40.9°	0.0°
O4	C17	C1	O	89.4°	98.5°
O4	C17	C1	O1	150.9°	142.6°
O4	C17	C13	C2	156.9°	118.7°
O4	C17	C1	H1	31.9°	23.9°
O4	C17	C13	H9	84.9°	122.7°
C1	C17	C13	H15	116.7°	118.7°
C1	C17	C13	O3	77.8°	118.7°
C17	C1	O	O1	115.5°	115.4°
C17	C1	O	H1	120.1°	122.3°
C17	C1	O1	H1	118.0°	118.8°
C1	C17	C13	C2	38.2°	0.0°
C17	C1	O1	C2	12.5°	40.5°
C1	C17	C13	H9	156.3°	118.6°
C1	C17	O4	H16	180.0°	61.5°
C17	C1	O	C14	0.8°	178.1°
C17	C13	O3	C2	111.4°	114.7°
C17	C13	O3	H9	125.0°	122.6°
C13	C17	C1	O	151.5°	142.9°
C13	C17	C1	O1	31.8°	24.0°
C17	C13	C2	H9	118.1°	118.6°
C17	C13	C2	O1	31.5°	24.0°
C17	C13	C2	C3	85.8°	142.8°
C13	C17	C1	H1	87.2°	94.8°
C17	C13	C2	H2	150.0°	94.9°
C13	C17	O4	H16	66.9°	176.1°
C17	C13	O3	H17	180.0°	65.3°
O3	C13	C2	H9	124.6°	122.7°
O3	C13	C2	O1	85.8°	142.7°
O3	C13	C2	C3	156.9°	98.4°
O3	C13	C2	H2	32.7°	23.8°
O3	C13	C17	H15	165.5°	122.7°
O	C1	O1	H1	124.6°	122.3°
O	C1	O1	C2	129.9°	159.4°
O	C1	C17	H15	34.8°	24.2°
C1	O	C14	H5	90.0°	60.0°
C1	O	C14	H14	90.0°	59.9°
C1	O	C14	H18	90.0°	180.0°
C1	O1	C2	C13	12.3°	40.5°
C1	O1	C2	C3	110.9°	159.4°
C1	O1	C2	H2	130.0°	78.5°
O1	C1	C17	H15	84.9°	94.7°
O1	C1	O	C14	116.2°	66.5°
C13	C2	O1	C3	123.2°	118.8°
C13	C2	O1	H2	117.8°	119.0°
C13	C2	C3	H2	124.2°	122.4°
C13	C2	C3	N	161.0°	176.6°
C13	C2	C3	H3	78.3°	56.6°
C13	C2	C3	H4	40.3°	63.3°
C2	C13	C17	H15	78.5°	118.6°
C2	C13	O3	H17	68.6°	180.0°
O1	C2	C3	H2	119.8°	122.2°
O1	C2	C3	N	44.9°	68.0°
C2	O1	C1	H1	105.5°	78.3°
O1	C2	C3	H3	165.6°	172.0°
O1	C2	C3	H4	75.7°	52.1°
O1	C2	C13	H9	149.6°	94.6°
C2	C3	N	H3	120.7°	120.0°
C2	C3	N	H4	120.7°	120.0°
C2	C3	N	C4	131.0°	180.0°
C2	C3	H3	H4	117.9°	120.0°
C2	C3	N	H7	107.1°	0.0°
C3	C2	C13	H9	32.3°	24.2°
C3	N	C4	H7	121.9°	180.0°
C3	N	C4	N1	1.3°	0.0°
C3	N	C4	N5	180.0°	179.7°
N	C3	C2	H2	74.8°	54.3°
N	C3	H3	H4	117.9°	120.0°
N	C4	N1	N5	178.8°	179.8°
N	C4	N1	C5	177.9°	179.8°
N	C4	N5	C12	177.5°	179.8°
C4	N	C3	H3	10.3°	60.0°
C4	N	C3	H4	108.3°	60.0°
N	C4	N1	H13	2.1°	0.3°
C4	N1	C5	H13	180.0°	179.9°
N1	C4	N5	C12	1.4°	0.0°
C4	N1	C5	C12	0.2°	0.0°
C4	N1	C5	C6	175.9°	180.0°
N1	C4	N	H7	123.2°	180.0°
N5	C4	N1	C5	1.0°	0.0°
C4	N5	C12	C5	1.2°	0.0°
C4	N5	C12	C11	174.9°	179.9°
N5	C4	N	H7	58.1°	0.3°
N5	C4	N1	H13	179.0°	179.9°
N1	C5	C12	N5	0.6°	0.0°
N1	C5	C12	C6	176.6°	180.0°
N1	C5	C12	C11	176.0°	179.9°
N1	C5	C6	C7	173.7°	179.9°
N1	C5	C6	H6	6.3°	0.0°
N5	C12	C5	C11	176.7°	179.9°
N5	C12	C5	C6	177.2°	180.0°
N5	C12	C11	C10	173.9°	180.0°
N5	C12	C11	H8	6.1°	0.1°
C12	C5	C6	C7	2.0°	0.0°
C5	C12	C11	C10	1.7°	0.1°
C12	C5	C6	H6	178.0°	180.0°
C5	C12	C11	H8	178.3°	179.9°
C12	C5	N1	H13	179.8°	180.0°
C6	C5	C12	C11	0.5°	0.0°
C5	C6	C7	H6	180.0°	180.0°
C5	C6	C7	C10	1.2°	0.0°
C5	C6	C7	N2	175.3°	180.0°
C6	C5	N1	H13	4.1°	0.1°
C12	C11	C10	H8	180.0°	179.9°
C12	C11	C10	C7	2.5°	0.1°
C12	C11	C10	C9	173.8°	180.0°
C6	C7	C10	C11	1.1°	0.1°
C6	C7	C10	N2	176.4°	180.0°
C6	C7	C10	C9	175.3°	180.0°
C6	C7	N2	C8	174.4°	180.0°
C11	C10	C7	C9	176.3°	179.9°
C11	C10	C7	N2	177.4°	180.0°
C11	C10	C9	O2	2.8°	0.1°
C11	C10	C9	N4	175.7°	179.9°
C10	C7	N2	C8	2.0°	0.1°
C7	C10	C9	O2	179.2°	180.0°
C7	C10	C9	N4	0.7°	0.0°
C10	C7	C6	H6	178.8°	180.0°
C7	C10	C11	H8	177.5°	180.0°
N2	C7	C10	C9	1.1°	0.1°
C7	N2	C8	N4	1.0°	0.0°
C7	N2	C8	N3	178.6°	180.0°
N2	C7	C6	H6	4.8°	0.0°
C10	C9	O2	N4	178.4°	180.0°
C10	C9	N4	C8	1.6°	0.0°
C9	C10	C11	H8	6.3°	0.1°
C10	C9	N4	H12	178.3°	180.0°
N2	C8	N4	C9	0.8°	0.0°
N2	C8	N4	N3	179.7°	180.0°
N2	C8	N3	H10	0.0°	180.0°
N2	C8	N3	H11	180.0°	0.0°
N2	C8	N4	H12	179.1°	180.0°
O2	C9	N4	C8	179.8°	180.0°
O2	C9	N4	H12	0.2°	0.0°
C9	N4	C8	H12	180.0°	180.0°
C9	N4	C8	N3	179.5°	180.0°
N4	C8	N3	H10	179.7°	0.0°
N4	C8	N3	H11	0.3°	180.0°
C8	N3	H10	H11	179.9°	180.0°
N3	C8	N4	H12	0.5°	0.0°
H1	C1	C17	H15	156.1°	146.5°
H1	C1	O	C14	119.4°	55.8°
H2	C2	C3	H3	45.9°	65.7°
H2	C2	C3	H4	164.5°	174.3°
H2	C2	C13	H9	91.9°	146.5°
H3	C3	N	H7	132.2°	120.0°
H4	C3	N	H7	13.6°	120.0°
H9	C13	C17	H15	39.6°	0.0°
H9	C13	O3	H17	55.1°	57.3°
H15	C17	O4	H16	56.7°	61.2°
O	C14	H5	H14	90.0°	120.0°
O	C14	H5	H18	90.0°	120.1°
O	C14	H14	H18	90.0°	120.1°
H5	C14	H14	H18	90.0°	119.9°

Release date:	2019-03-13
Definition date:	2018-02-17
Last modified:	2019-03-08
Release status:	REL
Processing site:	EBI
Derived from:	6FMN