A6E

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C12	C11	doub	1.38Å	1.38Å	Aromatic
C12	C	sing	1.38Å	1.36Å	Aromatic
C11	C3	sing	1.39Å	1.38Å	Aromatic
F	C	sing	1.35Å	1.35Å
C	C1	doub	1.38Å	1.37Å	Aromatic
C4	C5	sing	1.53Å	1.53Å
C4	O	sing	1.43Å	1.44Å
C3	O	sing	1.36Å	1.44Å
C3	C2	doub	1.39Å	1.38Å	Aromatic
C5	C6	sing	1.51Å	1.50Å
C1	C2	sing	1.38Å	1.38Å	Aromatic
C6	O1	doub	1.21Å	1.24Å
C6	N	sing	1.35Å	1.35Å
C10	N	sing	1.46Å	1.47Å
C10	C9	sing	1.53Å	1.51Å
N	C7	sing	1.46Å	1.47Å
C9	S	sing	1.82Å	1.79Å
C7	C8	sing	1.53Å	1.51Å
S	C8	sing	1.82Å	1.80Å
C12	H1	sing	1.08Å	1.08Å
C11	H2	sing	1.08Å	1.08Å
C10	H3	sing	1.09Å	1.10Å
C10	H4	sing	1.09Å	1.10Å
C9	H5	sing	1.09Å	1.10Å
C9	H6	sing	1.09Å	1.10Å
C8	H7	sing	1.09Å	1.10Å
C8	H8	sing	1.09Å	1.10Å
C7	H9	sing	1.09Å	1.10Å
C7	H10	sing	1.09Å	1.10Å
C4	H11	sing	1.09Å	1.10Å
C4	H12	sing	1.09Å	1.10Å
C5	H13	sing	1.09Å	1.10Å
C5	H14	sing	1.09Å	1.10Å
C2	H15	sing	1.08Å	1.08Å
C1	H16	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C11	C12	C	118.3°	120.0°
C12	C11	C3	120.0°	120.0°
C11	C12	H1	120.8°	120.0°
C12	C11	H2	120.0°	120.0°
C12	C	F	118.5°	120.0°
C12	C	C1	123.1°	120.0°
C	C12	H1	120.8°	120.0°
C11	C3	O	121.8°	120.0°
C11	C3	C2	120.4°	119.9°
C3	C11	H2	120.0°	120.0°
F	C	C1	118.4°	120.0°
C	C1	C2	118.2°	120.1°
C	C1	H16	120.9°	120.0°
C5	C4	O	107.0°	109.5°
C4	C5	C6	112.6°	109.4°
C5	C4	H11	110.1°	109.5°
C5	C4	H12	110.1°	109.4°
C4	C5	H13	108.7°	109.5°
C4	C5	H14	108.7°	109.5°
C4	O	C3	118.9°	117.0°
O	C4	H11	110.1°	109.4°
O	C4	H12	110.1°	109.5°
O	C3	C2	117.8°	120.0°
C3	C2	C1	120.0°	120.0°
C3	C2	H15	120.0°	120.0°
C5	C6	O1	121.3°	120.0°
C5	C6	N	117.8°	120.0°
C6	C5	H13	108.7°	109.4°
C6	C5	H14	108.7°	109.5°
C1	C2	H15	120.0°	120.1°
C2	C1	H16	120.9°	119.9°
O1	C6	N	120.9°	120.0°
C6	N	C10	120.7°	119.7°
C6	N	C7	123.5°	119.7°
N	C10	C9	112.2°	109.5°
C10	N	C7	115.4°	120.7°
N	C10	H3	108.7°	109.5°
N	C10	H4	108.8°	109.5°
C10	C9	S	112.0°	108.8°
C9	C10	H3	108.8°	109.5°
C9	C10	H4	108.8°	109.5°
C10	C9	H5	108.9°	109.6°
C10	C9	H6	108.8°	109.6°
N	C7	C8	112.6°	109.5°
N	C7	H9	108.7°	109.5°
N	C7	H10	108.7°	109.4°
C9	S	C8	95.5°	102.3°
S	C9	H5	108.8°	109.6°
S	C9	H6	108.8°	109.6°
C7	C8	S	112.1°	108.8°
C7	C8	H7	108.8°	109.6°
C7	C8	H8	108.8°	109.6°
C8	C7	H9	108.7°	109.5°
C8	C7	H10	108.7°	109.4°
S	C8	H7	108.8°	109.6°
S	C8	H8	108.8°	109.7°
H3	C10	H4	109.5°	109.4°
H5	C9	H6	109.5°	109.7°
H7	C8	H8	109.5°	109.6°
H9	C7	H10	109.5°	109.5°
H11	C4	H12	109.5°	109.5°
H13	C5	H14	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C11	C12	C	H1	180.0°	179.7°
C12	C11	C3	H2	180.0°	180.0°
C11	C12	C	F	179.8°	180.0°
C11	C12	C	C1	0.2°	0.0°
C12	C11	C3	O	178.5°	180.0°
C12	C11	C3	C2	0.0°	0.0°
C	C12	C11	C3	0.1°	0.0°
C12	C	F	C1	180.0°	180.0°
C12	C	C1	C2	0.2°	0.0°
C	C12	C11	H2	179.9°	180.0°
C12	C	C1	H16	179.8°	180.0°
C11	C3	O	C4	5.3°	180.0°
C11	C3	O	C2	178.6°	180.0°
C11	C3	C2	C1	0.1°	0.0°
C3	C11	C12	H1	179.9°	179.7°
C11	C3	C2	H15	179.9°	179.9°
F	C	C1	C2	179.8°	180.0°
F	C	C12	H1	0.2°	0.3°
F	C	C1	H16	0.3°	0.0°
C	C1	C2	C3	0.2°	0.0°
C	C1	C2	H16	180.0°	180.0°
C1	C	C12	H1	179.8°	179.7°
C	C1	C2	H15	179.8°	179.9°
C5	C4	O	H11	119.6°	120.0°
C5	C4	O	H12	119.6°	120.0°
C5	C4	O	C3	79.5°	180.0°
C4	C5	C6	H13	120.5°	120.0°
C4	C5	C6	H14	120.5°	120.0°
C4	C5	C6	O1	77.5°	0.0°
C4	C5	C6	N	99.4°	180.0°
C5	C4	H11	H12	121.1°	120.0°
C4	C5	H13	H14	118.6°	120.1°
C4	O	C3	C2	173.3°	0.0°
O	C4	C5	C6	63.6°	180.0°
O	C4	H11	H12	121.1°	120.0°
O	C4	C5	H13	56.9°	60.0°
O	C4	C5	H14	175.9°	60.0°
O	C3	C2	C1	178.5°	180.0°
O	C3	C11	H2	1.5°	0.0°
C3	O	C4	H11	160.9°	60.0°
C3	O	C4	H12	40.1°	60.0°
O	C3	C2	H15	1.5°	0.1°
C3	C2	C1	H15	180.0°	179.9°
C2	C3	C11	H2	180.0°	180.0°
C3	C2	C1	H16	179.8°	180.0°
C5	C6	O1	N	176.8°	180.0°
C5	C6	N	C10	2.7°	180.0°
C5	C6	N	C7	170.7°	0.0°
C6	C5	C4	H11	56.0°	60.0°
C6	C5	C4	H12	176.7°	60.0°
C6	C5	H13	H14	118.5°	120.0°
O1	C6	N	C10	179.6°	0.0°
O1	C6	N	C7	6.3°	180.0°
O1	C6	C5	H13	162.0°	120.0°
O1	C6	C5	H14	42.9°	120.0°
C6	N	C10	C7	173.9°	180.0°
C6	N	C10	C9	128.4°	114.9°
C6	N	C7	C8	129.1°	114.9°
C6	N	C10	H3	111.2°	5.1°
C6	N	C10	H4	8.0°	125.1°
C6	N	C7	H9	8.6°	125.1°
C6	N	C7	H10	110.5°	5.0°
N	C6	C5	H13	21.1°	60.0°
N	C6	C5	H14	140.1°	60.0°
N	C10	C9	H3	120.4°	120.0°
N	C10	C9	H4	120.4°	120.0°
N	C10	C9	S	62.0°	57.7°
C10	N	C7	C8	57.2°	65.2°
N	C10	H3	H4	118.8°	120.0°
N	C10	C9	H5	177.7°	177.5°
N	C10	C9	H6	58.4°	62.1°
C10	N	C7	H9	177.7°	54.9°
C10	N	C7	H10	63.2°	175.0°
C9	C10	N	C7	57.7°	65.1°
C10	C9	S	H5	120.4°	119.8°
C10	C9	S	H6	120.4°	119.8°
C10	C9	S	C8	57.8°	54.5°
C9	C10	H3	H4	118.8°	120.0°
C10	C9	H5	H6	118.9°	120.4°
N	C7	C8	H9	120.5°	120.0°
N	C7	C8	H10	120.5°	119.9°
N	C7	C8	S	60.9°	57.7°
C7	N	C10	H3	62.7°	174.9°
C7	N	C10	H4	178.1°	54.9°
N	C7	C8	H7	59.5°	62.1°
N	C7	C8	H8	178.7°	177.6°
N	C7	H9	H10	118.6°	120.0°
C9	S	C8	C7	57.2°	54.6°
S	C9	C10	H3	58.4°	177.7°
S	C9	C10	H4	177.6°	62.3°
S	C9	H5	H6	118.8°	120.3°
C9	S	C8	H7	63.2°	65.3°
C9	S	C8	H8	177.6°	174.4°
C7	C8	S	H7	120.4°	119.8°
C7	C8	S	H8	120.4°	119.9°
C7	C8	H7	H8	118.8°	120.3°
C8	C7	H9	H10	118.6°	120.0°
C8	S	C9	H5	178.2°	174.3°
C8	S	C9	H6	62.5°	65.3°
S	C8	H7	H8	118.8°	120.4°
S	C8	C7	H9	178.6°	62.3°
S	C8	C7	H10	59.5°	177.6°
H1	C12	C11	H2	0.1°	0.3°
H3	C10	C9	H5	62.0°	62.5°
H3	C10	C9	H6	178.8°	57.9°
H4	C10	C9	H5	57.3°	57.4°
H4	C10	C9	H6	62.0°	177.8°
H7	C8	C7	H9	61.0°	177.9°
H7	C8	C7	H10	179.9°	57.8°
H8	C8	C7	H9	58.2°	57.6°
H8	C8	C7	H10	60.9°	62.5°
H11	C4	C5	H13	176.4°	60.0°
H11	C4	C5	H14	64.5°	180.0°
H12	C4	C5	H13	62.8°	180.0°
H12	C4	C5	H14	56.3°	60.0°
H15	C2	C1	H16	0.2°	0.1°

Release date:	2017-11-01
Definition date:	2017-08-16
Last modified:	2017-10-27
Release status:	REL
Processing site:	EBI
Derived from:	5ORW