JE3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C11	C10	doub	1.39Å	1.38Å	Aromatic
C11	C12	sing	1.38Å	1.38Å	Aromatic
C10	C9	sing	1.38Å	1.39Å	Aromatic
F	C12	sing	1.35Å	1.35Å
C12	C13	doub	1.40Å	1.40Å	Aromatic
C9	C8	doub	1.39Å	1.40Å	Aromatic
C13	C8	sing	1.41Å	1.40Å	Aromatic
C13	C6	sing	1.47Å	1.44Å	Aromatic
C8	N2	sing	1.38Å	1.38Å	Aromatic
C6	C1	sing	1.51Å	1.52Å
C6	C7	doub	1.34Å	1.36Å	Aromatic
C1	C	sing	1.53Å	1.52Å
C1	C2	sing	1.53Å	1.54Å
O1	C5	doub	1.22Å	1.23Å
N2	C7	sing	1.37Å	1.37Å	Aromatic
C2	C5	sing	1.52Å	1.53Å
C2	O	sing	1.46Å	1.45Å
C5	N1	sing	1.33Å	1.36Å
O	C3	sing	1.34Å	1.35Å
N1	C3	doub	1.31Å	1.33Å
C3	N	sing	1.36Å	1.33Å
N	C4	sing	1.46Å	1.45Å
N	H1	sing	0.97Å	1.00Å
C10	H2	sing	1.08Å	1.08Å
C11	H3	sing	1.08Å	1.08Å
C	H4	sing	1.09Å	1.10Å
C	H5	sing	1.09Å	1.10Å
C	H6	sing	1.09Å	1.10Å
C1	H7	sing	1.09Å	1.10Å
C2	H8	sing	1.09Å	1.10Å
C4	H9	sing	1.09Å	1.10Å
C4	H10	sing	1.09Å	1.10Å
C4	H11	sing	1.09Å	1.10Å
C7	H12	sing	1.08Å	1.08Å
C9	H13	sing	1.08Å	1.08Å
N2	H14	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C10	C11	C12	119.2°	120.4°
C11	C10	C9	120.6°	120.7°
C11	C10	H2	119.7°	119.7°
C10	C11	H3	120.4°	119.8°
C11	C12	F	119.1°	120.2°
C11	C12	C13	122.9°	119.6°
C12	C11	H3	120.4°	119.8°
C10	C9	C8	118.7°	120.0°
C9	C10	H2	119.7°	119.6°
C10	C9	H13	120.6°	120.0°
F	C12	C13	118.0°	120.2°
C12	C13	C8	116.3°	120.0°
C12	C13	C6	136.3°	134.0°
C9	C8	C13	122.2°	119.4°
C9	C8	N2	130.4°	133.4°
C8	C9	H13	120.6°	120.0°
C8	C13	C6	107.4°	106.1°
C13	C8	N2	107.4°	107.1°
C13	C6	C1	126.3°	126.5°
C13	C6	C7	105.7°	107.0°
C8	N2	C7	108.5°	109.8°
C8	N2	H14	125.8°	125.1°
C1	C6	C7	127.9°	126.5°
C6	C1	C	113.8°	109.5°
C6	C1	C2	110.9°	109.5°
C6	C1	H7	106.9°	109.5°
C6	C7	N2	111.0°	110.0°
C6	C7	H12	124.5°	125.0°
C	C1	C2	111.2°	109.5°
C1	C	H4	109.5°	109.5°
C1	C	H5	109.5°	109.5°
C1	C	H6	109.5°	109.5°
C	C1	H7	106.9°	109.5°
C1	C2	C5	114.7°	110.7°
C1	C2	O	110.0°	110.7°
C2	C1	H7	106.7°	109.4°
C1	C2	H8	109.3°	110.6°
O1	C5	C2	128.1°	127.2°
O1	C5	N1	124.5°	127.2°
N2	C7	H12	124.5°	125.0°
C7	N2	H14	125.7°	125.1°
C5	C2	O	102.6°	103.2°
C2	C5	N1	107.3°	105.6°
C5	C2	H8	109.5°	110.8°
C2	O	C3	106.9°	106.3°
O	C2	H8	110.6°	110.6°
C5	N1	C3	108.4°	112.0°
O	C3	N1	114.5°	112.8°
O	C3	N	118.0°	123.6°
N1	C3	N	127.5°	123.6°
C3	N	C4	117.4°	120.0°
C3	N	H1	121.3°	119.9°
C4	N	H1	121.3°	120.0°
N	C4	H9	109.5°	109.4°
N	C4	H10	109.5°	109.5°
N	C4	H11	109.5°	109.5°
H4	C	H5	109.5°	109.4°
H4	C	H6	109.4°	109.4°
H5	C	H6	109.5°	109.5°
H9	C4	H10	109.5°	109.4°
H9	C4	H11	109.5°	109.5°
H10	C4	H11	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C10	C11	C12	H3	180.0°	179.9°
C11	C10	C9	H2	180.0°	179.7°
C10	C11	C12	F	178.4°	180.0°
C10	C11	C12	C13	0.8°	0.1°
C11	C10	C9	C8	0.7°	0.1°
C11	C10	C9	H13	179.3°	179.7°
C12	C11	C10	C9	0.1°	0.1°
C11	C12	F	C13	179.2°	179.9°
C11	C12	C13	C8	1.1°	0.2°
C11	C12	C13	C6	178.2°	180.0°
C12	C11	C10	H2	179.9°	179.8°
C10	C9	C8	H13	180.0°	179.8°
C10	C9	C8	C13	0.4°	0.1°
C10	C9	C8	N2	178.6°	180.0°
C9	C10	C11	H3	179.9°	180.0°
F	C12	C13	C8	178.1°	180.0°
F	C12	C13	C6	2.6°	0.1°
F	C12	C11	H3	1.6°	0.1°
C12	C13	C8	C9	0.4°	0.2°
C12	C13	C8	C6	179.5°	179.9°
C12	C13	C8	N2	179.7°	180.0°
C12	C13	C6	C1	1.0°	0.1°
C12	C13	C6	C7	179.5°	180.0°
C13	C12	C11	H3	179.2°	180.0°
C9	C8	C13	N2	179.2°	179.9°
C9	C8	C13	C6	179.0°	179.9°
C9	C8	N2	C7	179.1°	179.9°
C8	C9	C10	H2	179.3°	179.8°
C9	C8	N2	H14	0.9°	0.1°
C8	C13	C6	C1	179.6°	180.0°
C8	C13	C6	C7	0.2°	0.1°
C13	C8	N2	C7	0.1°	0.0°
C13	C8	C9	H13	179.5°	179.7°
C13	C8	N2	H14	179.9°	179.9°
C6	C13	C8	N2	0.2°	0.0°
C13	C6	C1	C7	179.3°	179.9°
C13	C6	C1	C	107.2°	120.0°
C13	C6	C1	C2	126.6°	120.0°
C13	C6	C7	N2	0.2°	0.1°
C13	C6	C1	H7	10.6°	0.1°
C13	C6	C7	H12	179.8°	180.0°
C8	N2	C7	C6	0.0°	0.0°
C8	N2	C7	H14	180.0°	180.0°
C8	N2	C7	H12	180.0°	179.9°
N2	C8	C9	H13	1.4°	0.2°
C6	C1	C	C2	126.0°	120.0°
C6	C1	C	H7	117.8°	120.1°
C6	C1	C2	H7	116.1°	120.0°
C1	C6	C7	N2	179.6°	180.0°
C6	C1	C2	C5	179.3°	180.0°
C6	C1	C2	O	65.7°	66.2°
C6	C1	C	H4	180.0°	60.0°
C6	C1	C	H5	60.0°	180.0°
C6	C1	C	H6	60.0°	60.0°
C6	C1	C2	H8	55.9°	56.8°
C1	C6	C7	H12	0.4°	0.1°
C7	C6	C1	C	72.1°	59.9°
C7	C6	C1	C2	54.1°	60.1°
C6	C7	N2	H12	180.0°	179.9°
C7	C6	C1	H7	170.1°	180.0°
C6	C7	N2	H14	179.9°	180.0°
C	C1	C2	H7	116.3°	120.0°
C	C1	C2	C5	53.1°	60.0°
C	C1	C2	O	61.9°	53.9°
C1	C	H4	H5	120.0°	120.0°
C1	C	H4	H6	120.0°	120.0°
C1	C	H5	H6	120.0°	120.1°
C	C1	C2	H8	176.5°	176.8°
C1	C2	C5	O1	53.3°	61.6°
C1	C2	C5	O	119.2°	118.4°
C1	C2	C5	H8	123.3°	123.1°
C1	C2	O	H8	120.8°	123.0°
C1	C2	C5	N1	124.2°	118.4°
C1	C2	O	C3	127.9°	118.5°
C2	C1	C	H4	53.9°	60.0°
C2	C1	C	H5	173.9°	60.0°
C2	C1	C	H6	66.0°	180.0°
O1	C5	C2	N1	177.4°	180.0°
O1	C5	C2	O	172.5°	180.0°
O1	C5	N1	C3	174.9°	180.0°
O1	C5	C2	H8	70.0°	61.5°
C5	C2	O	H8	116.7°	118.6°
C5	C2	O	C3	5.4°	0.0°
C2	C5	N1	C3	2.6°	0.0°
C5	C2	C1	H7	63.2°	60.0°
O	C2	C5	N1	4.9°	0.0°
C2	O	C3	N1	4.3°	0.0°
C2	O	C3	N	177.7°	180.0°
O	C2	C1	H7	178.2°	173.8°
C5	N1	C3	O	1.0°	0.0°
C5	N1	C3	N	178.7°	180.0°
N1	C5	C2	H8	112.6°	118.5°
O	C3	N1	N	177.8°	180.0°
O	C3	N	C4	179.6°	180.0°
O	C3	N	H1	0.4°	0.2°
C3	O	C2	H8	111.3°	118.6°
N1	C3	N	C4	1.9°	0.0°
N1	C3	N	H1	178.1°	179.7°
C3	N	C4	H1	180.0°	179.7°
C3	N	C4	H9	180.0°	179.7°
C3	N	C4	H10	60.0°	60.3°
C3	N	C4	H11	60.0°	59.7°
N	C4	H9	H10	120.0°	119.9°
N	C4	H9	H11	120.0°	120.0°
N	C4	H10	H11	120.0°	120.0°
H1	N	C4	H9	0.0°	0.0°
H1	N	C4	H10	120.0°	119.9°
H1	N	C4	H11	120.0°	120.0°
H2	C10	C11	H3	0.1°	0.3°
H2	C10	C9	H13	0.7°	0.0°
H4	C	H5	H6	120.0°	119.9°
H4	C	C1	H7	62.2°	180.0°
H5	C	C1	H7	57.8°	60.0°
H6	C	C1	H7	177.8°	60.1°
H7	C1	C2	H8	60.2°	63.2°
H9	C4	H10	H11	120.0°	120.0°
H12	C7	N2	H14	0.0°	0.1°

Release date:	2022-02-16
Definition date:	2021-05-21
Last modified:	2022-02-11
Release status:	REL
Processing site:	PDBJ
Derived from:	7EV3