AEQ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C11	O1	sing	1.45Å	1.47Å
O2	C10	doub	1.21Å	1.24Å
O1	C10	sing	1.35Å	1.45Å
C10	C9	sing	1.48Å	1.49Å
C9	C12	doub	1.40Å	1.44Å	Aromatic
C9	C8	sing	1.40Å	1.42Å	Aromatic
C12	C13	sing	1.38Å	1.39Å	Aromatic
C2	C1	sing	1.53Å	1.56Å
C1	C	sing	1.51Å	1.56Å
C8	C7	doub	1.38Å	1.40Å	Aromatic
C13	C6	doub	1.39Å	1.40Å	Aromatic
C7	C6	sing	1.39Å	1.49Å	Aromatic
C7	C5	sing	1.51Å	1.52Å
C6	N	sing	1.40Å	1.42Å
C	N	sing	1.35Å	1.40Å
C	O	doub	1.21Å	1.23Å
C5	C4	sing	1.53Å	1.54Å
N	C3	sing	1.47Å	1.52Å
C3	C4	sing	1.53Å	1.53Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C5	H3	sing	1.09Å	1.10Å
C5	H4	sing	1.09Å	1.10Å
C4	H5	sing	1.09Å	1.10Å
C4	H6	sing	1.09Å	1.10Å
C3	H7	sing	1.09Å	1.10Å
C3	H8	sing	1.09Å	1.10Å
C2	H9	sing	1.09Å	1.10Å
C2	H10	sing	1.09Å	1.10Å
C2	H11	sing	1.09Å	1.10Å
C8	H12	sing	1.08Å	1.08Å
C11	H13	sing	1.09Å	1.10Å
C11	H14	sing	1.09Å	1.10Å
C11	H15	sing	1.09Å	1.10Å
C13	H16	sing	1.08Å	1.08Å
C12	H17	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C11	O1	C10	103.6°	117.0°
O1	C11	H13	109.5°	109.5°
O1	C11	H14	109.5°	109.5°
O1	C11	H15	109.5°	109.4°
O2	C10	O1	118.5°	120.0°
O2	C10	C9	119.9°	120.0°
O1	C10	C9	121.5°	120.0°
C10	C9	C12	118.8°	120.1°
C10	C9	C8	117.9°	120.1°
C12	C9	C8	123.2°	119.9°
C9	C12	C13	117.5°	119.8°
C9	C12	H17	121.3°	120.2°
C9	C8	C7	118.2°	120.2°
C9	C8	H12	120.9°	119.9°
C12	C13	C6	122.1°	120.2°
C12	C13	H16	118.9°	119.9°
C13	C12	H17	121.3°	120.0°
C2	C1	C	111.0°	109.5°
C2	C1	H1	109.1°	109.5°
C2	C1	H2	109.1°	109.5°
C1	C2	H9	109.5°	109.4°
C1	C2	H10	109.5°	109.4°
C1	C2	H11	109.5°	109.4°
C1	C	N	126.9°	120.0°
C1	C	O	114.8°	120.0°
C	C1	H1	109.1°	109.5°
C	C1	H2	109.1°	109.5°
C8	C7	C6	119.3°	119.7°
C8	C7	C5	122.4°	118.8°
C7	C8	H12	120.9°	119.9°
C13	C6	C7	119.6°	120.3°
C13	C6	N	126.4°	118.9°
C6	C13	H16	119.0°	119.9°
C6	C7	C5	118.2°	121.5°
C7	C6	N	113.6°	120.8°
C7	C5	C4	102.0°	110.5°
C7	C5	H3	111.3°	109.3°
C7	C5	H4	111.3°	109.1°
C6	N	C	118.4°	120.5°
C6	N	C3	119.3°	119.0°
N	C	O	118.2°	120.0°
C	N	C3	121.2°	120.5°
C5	C4	C3	108.9°	108.8°
C4	C5	H3	111.3°	109.4°
C4	C5	H4	111.3°	109.3°
C5	C4	H5	109.6°	109.6°
C5	C4	H6	109.6°	109.6°
N	C3	C4	110.1°	107.8°
N	C3	H7	109.3°	109.8°
N	C3	H8	109.3°	109.9°
C3	C4	H5	109.6°	109.6°
C3	C4	H6	109.6°	109.7°
C4	C3	H7	109.3°	109.7°
C4	C3	H8	109.3°	109.8°
H1	C1	H2	109.5°	109.4°
H3	C5	H4	109.5°	109.2°
H5	C4	H6	109.5°	109.6°
H7	C3	H8	109.5°	109.8°
H9	C2	H10	109.5°	109.5°
H9	C2	H11	109.5°	109.5°
H10	C2	H11	109.4°	109.5°
H13	C11	H14	109.5°	109.5°
H13	C11	H15	109.5°	109.5°
H14	C11	H15	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C11	O1	C10	O2	13.0°	0.0°
C11	O1	C10	C9	162.8°	180.0°
O1	C11	H13	H14	120.0°	120.0°
O1	C11	H13	H15	120.0°	119.9°
O1	C11	H14	H15	120.0°	119.9°
O2	C10	O1	C9	175.8°	180.0°
O2	C10	C9	C12	6.5°	180.0°
O2	C10	C9	C8	170.2°	0.2°
O1	C10	C9	C12	177.8°	0.0°
O1	C10	C9	C8	5.5°	179.8°
C10	O1	C11	H13	180.0°	60.0°
C10	O1	C11	H14	60.0°	60.0°
C10	O1	C11	H15	60.0°	180.0°
C10	C9	C12	C8	176.6°	179.8°
C10	C9	C12	C13	178.5°	179.9°
C10	C9	C8	C7	178.0°	180.0°
C10	C9	C8	H12	2.0°	0.0°
C10	C9	C12	H17	1.5°	0.3°
C9	C12	C13	H17	180.0°	179.8°
C12	C9	C8	C7	1.5°	0.3°
C9	C12	C13	C6	1.9°	0.1°
C12	C9	C8	H12	178.6°	179.7°
C9	C12	C13	H16	178.0°	180.0°
C8	C9	C12	C13	2.0°	0.2°
C9	C8	C7	H12	180.0°	180.0°
C9	C8	C7	C6	0.9°	0.2°
C9	C8	C7	C5	177.6°	179.8°
C8	C9	C12	H17	178.0°	180.0°
C12	C13	C6	H16	180.0°	179.9°
C12	C13	C6	C7	1.5°	0.2°
C12	C13	C6	N	173.8°	179.8°
C2	C1	C	H1	120.2°	120.0°
C2	C1	C	H2	120.2°	120.0°
C2	C1	C	N	144.2°	174.9°
C2	C1	C	O	36.3°	5.1°
C2	C1	H1	H2	119.3°	120.0°
C1	C2	H9	H10	120.0°	119.9°
C1	C2	H9	H11	120.0°	120.0°
C1	C2	H10	H11	120.0°	120.0°
C1	C	N	C6	7.5°	176.7°
C1	C	N	O	179.5°	180.0°
C1	C	N	C3	160.3°	3.4°
C	C1	H1	H2	119.3°	120.0°
C	C1	C2	H9	180.0°	59.9°
C	C1	C2	H10	60.0°	60.0°
C	C1	C2	H11	60.0°	180.0°
C8	C7	C6	C13	0.9°	0.1°
C8	C7	C6	C5	176.8°	179.9°
C8	C7	C6	N	174.2°	179.7°
C8	C7	C5	C4	131.8°	159.6°
C8	C7	C5	H3	109.4°	39.2°
C8	C7	C5	H4	13.0°	80.2°
C13	C6	C7	N	173.3°	179.6°
C13	C6	C7	C5	177.7°	180.0°
C13	C6	N	C	46.3°	13.2°
C13	C6	N	C3	145.6°	166.8°
C6	C13	C12	H17	178.1°	179.7°
C7	C6	N	C	126.4°	166.4°
C6	C7	C5	C4	44.9°	20.5°
C7	C6	N	C3	41.6°	13.6°
C6	C7	C5	H3	73.9°	140.9°
C6	C7	C5	H4	163.7°	99.7°
C6	C7	C8	H12	179.1°	179.9°
C7	C6	C13	H16	178.5°	179.9°
C5	C7	C6	N	9.0°	0.4°
C7	C5	C4	H3	118.8°	120.4°
C7	C5	C4	H4	118.8°	120.1°
C7	C5	C4	C3	72.2°	51.2°
C7	C5	H3	H4	123.5°	119.3°
C7	C5	C4	H5	167.9°	171.0°
C7	C5	C4	H6	47.7°	68.7°
C5	C7	C8	H12	2.4°	0.2°
C6	N	C	C3	167.8°	180.0°
C6	N	C	O	173.0°	3.4°
C6	N	C3	C4	13.7°	44.8°
C6	N	C3	H7	106.4°	74.7°
C6	N	C3	H8	133.8°	164.4°
N	C6	C13	H16	6.2°	0.3°
C	N	C3	C4	154.0°	135.2°
N	C	C1	H1	95.6°	65.1°
N	C	C1	H2	23.9°	54.8°
C	N	C3	H7	85.9°	105.3°
C	N	C3	H8	33.9°	15.6°
O	C	N	C3	19.1°	176.6°
O	C	C1	H1	83.9°	114.9°
O	C	C1	H2	156.6°	125.1°
C5	C4	C3	N	45.0°	63.3°
C5	C4	C3	H5	119.9°	119.8°
C5	C4	C3	H6	119.9°	119.8°
C4	C5	H3	H4	123.5°	119.6°
C5	C4	H5	H6	120.2°	120.3°
C5	C4	C3	H7	165.0°	56.3°
C5	C4	C3	H8	75.2°	177.1°
N	C3	C4	H7	120.1°	119.6°
N	C3	C4	H8	120.1°	119.6°
N	C3	C4	H5	164.9°	176.9°
N	C3	C4	H6	74.9°	56.6°
N	C3	H7	H8	119.7°	120.9°
C3	C4	C5	H3	46.6°	171.6°
C3	C4	C5	H4	169.0°	68.8°
C3	C4	H5	H6	120.3°	120.4°
C4	C3	H7	H8	119.7°	120.8°
H1	C1	C2	H9	59.8°	60.1°
H1	C1	C2	H10	60.3°	180.0°
H1	C1	C2	H11	179.8°	60.0°
H2	C1	C2	H9	59.8°	180.0°
H2	C1	C2	H10	179.8°	60.0°
H2	C1	C2	H11	60.3°	60.0°
H3	C5	C4	H5	73.3°	68.6°
H3	C5	C4	H6	166.5°	51.7°
H4	C5	C4	H5	49.2°	51.0°
H4	C5	C4	H6	71.0°	171.3°
H5	C4	C3	H7	75.1°	63.5°
H5	C4	C3	H8	44.8°	57.3°
H6	C4	C3	H7	45.1°	176.2°
H6	C4	C3	H8	164.9°	63.1°
H9	C2	H10	H11	120.0°	120.1°
H13	C11	H14	H15	120.0°	120.0°
H16	C13	C12	H17	1.9°	0.2°

Release date:	2018-03-14
Definition date:	2017-08-18
Last modified:	2018-03-09
Release status:	REL
Processing site:	EBI
Derived from:	5OSM