JE0

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C11	C10	doub	1.39Å	1.39Å	Aromatic
C11	C12	sing	1.38Å	1.39Å	Aromatic
CL	C12	sing	1.74Å	1.73Å
C10	C9	sing	1.38Å	1.39Å	Aromatic
C12	C13	doub	1.40Å	1.40Å	Aromatic
C9	C8	doub	1.39Å	1.40Å	Aromatic
C13	C8	sing	1.41Å	1.41Å	Aromatic
C13	C6	sing	1.46Å	1.45Å	Aromatic
C8	N2	sing	1.38Å	1.38Å	Aromatic
C6	C1	sing	1.51Å	1.52Å
C6	C7	doub	1.34Å	1.36Å	Aromatic
O1	C5	doub	1.22Å	1.22Å
C1	C	sing	1.53Å	1.53Å
C1	C2	sing	1.53Å	1.55Å
N2	C7	sing	1.37Å	1.37Å	Aromatic
C2	C5	sing	1.52Å	1.52Å
C2	O	sing	1.46Å	1.45Å
C5	N1	sing	1.33Å	1.37Å
O	C3	sing	1.34Å	1.35Å
N1	C3	doub	1.31Å	1.32Å
C3	N	sing	1.36Å	1.32Å
N	C4	sing	1.47Å	1.45Å
C10	H1	sing	1.08Å	1.08Å
C11	H2	sing	1.08Å	1.08Å
N	H3	sing	0.97Å	1.00Å
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	119.6°	120.4°
C11	C10	C9	120.3°	120.7°
C11	C10	H1	119.9°	119.7°
C10	C11	H2	120.2°	119.8°
C11	C12	CL	118.1°	120.2°
C11	C12	C13	122.3°	119.6°
C12	C11	H2	120.2°	119.8°
CL	C12	C13	119.6°	120.2°
C10	C9	C8	119.2°	119.9°
C9	C10	H1	119.9°	119.6°
C10	C9	H13	120.4°	120.0°
C12	C13	C8	116.4°	119.9°
C12	C13	C6	136.4°	134.0°
C9	C8	C13	122.3°	119.5°
C9	C8	N2	130.1°	133.4°
C8	C9	H13	120.4°	120.1°
C8	C13	C6	107.2°	106.1°
C13	C8	N2	107.6°	107.2°
C13	C6	C1	127.2°	126.5°
C13	C6	C7	105.7°	107.0°
C8	N2	C7	108.3°	109.8°
C8	N2	H14	125.8°	125.1°
C1	C6	C7	127.1°	126.5°
C6	C1	C	112.7°	109.5°
C6	C1	C2	112.4°	109.5°
C6	C1	H7	106.8°	109.5°
C6	C7	N2	111.2°	109.9°
C6	C7	H12	124.4°	125.1°
O1	C5	C2	127.5°	127.2°
O1	C5	N1	124.8°	127.2°
C	C1	C2	111.3°	109.4°
C1	C	H4	109.5°	109.5°
C1	C	H5	109.5°	109.5°
C1	C	H6	109.5°	109.4°
C	C1	H7	106.7°	109.4°
C1	C2	C5	115.4°	110.7°
C1	C2	O	110.0°	110.6°
C2	C1	H7	106.5°	109.5°
C1	C2	H8	109.2°	110.6°
N2	C7	H12	124.4°	125.0°
C7	N2	H14	125.8°	125.0°
C5	C2	O	102.0°	103.3°
C2	C5	N1	107.7°	105.6°
C5	C2	H8	109.5°	110.8°
C2	O	C3	107.3°	106.3°
O	C2	H8	110.6°	110.6°
C5	N1	C3	108.3°	112.1°
O	C3	N1	114.7°	112.7°
O	C3	N	118.5°	123.6°
N1	C3	N	126.8°	123.6°
C3	N	C4	121.7°	120.0°
C3	N	H3	119.1°	120.0°
C4	N	H3	119.2°	120.0°
N	C4	H9	109.5°	109.5°
N	C4	H10	109.5°	109.5°
N	C4	H11	109.5°	109.5°
H4	C	H5	109.5°	109.5°
H4	C	H6	109.5°	109.5°
H5	C	H6	109.5°	109.5°
H9	C4	H10	109.4°	109.5°
H9	C4	H11	109.5°	109.5°
H10	C4	H11	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C10	C11	C12	H2	180.0°	180.0°
C10	C11	C12	CL	177.8°	180.0°
C11	C10	C9	H1	180.0°	179.7°
C10	C11	C12	C13	0.9°	0.1°
C11	C10	C9	C8	0.7°	0.0°
C11	C10	C9	H13	179.3°	179.8°
C11	C12	CL	C13	178.7°	179.9°
C12	C11	C10	C9	0.5°	0.0°
C11	C12	C13	C8	2.0°	0.1°
C11	C12	C13	C6	177.7°	180.0°
C12	C11	C10	H1	179.5°	179.7°
CL	C12	C13	C8	176.6°	180.0°
CL	C12	C13	C6	3.6°	0.1°
CL	C12	C11	H2	2.2°	0.1°
C10	C9	C8	H13	180.0°	179.8°
C10	C9	C8	C13	0.6°	0.0°
C10	C9	C8	N2	179.9°	180.0°
C9	C10	C11	H2	179.5°	180.0°
C12	C13	C8	C9	1.9°	0.0°
C12	C13	C8	C6	179.8°	180.0°
C12	C13	C8	N2	178.7°	180.0°
C12	C13	C6	C1	2.4°	0.1°
C12	C13	C6	C7	179.0°	180.0°
C13	C12	C11	H2	179.1°	180.0°
C9	C8	C13	N2	179.4°	180.0°
C9	C8	C13	C6	177.9°	180.0°
C9	C8	N2	C7	178.2°	180.0°
C8	C9	C10	H1	179.3°	179.7°
C9	C8	N2	H14	1.9°	0.0°
C8	C13	C6	C1	177.3°	180.0°
C8	C13	C6	C7	1.3°	0.0°
C13	C8	N2	C7	1.2°	0.0°
C13	C8	C9	H13	179.4°	179.8°
C13	C8	N2	H14	178.8°	180.0°
C6	C13	C8	N2	1.5°	0.0°
C13	C6	C1	C7	178.3°	180.0°
C13	C6	C1	C	108.6°	120.0°
C13	C6	C1	C2	124.7°	120.0°
C13	C6	C7	N2	0.5°	0.0°
C13	C6	C1	H7	8.2°	0.1°
C13	C6	C7	H12	179.5°	180.0°
C8	N2	C7	C6	0.4°	0.0°
C8	N2	C7	H14	180.0°	180.0°
C8	N2	C7	H12	179.6°	180.0°
N2	C8	C9	H13	0.1°	0.2°
C6	C1	C	C2	127.3°	120.1°
C6	C1	C	H7	116.9°	120.0°
C6	C1	C2	H7	116.6°	120.1°
C1	C6	C7	N2	178.0°	180.0°
C6	C1	C2	C5	179.9°	180.0°
C6	C1	C2	O	65.2°	66.1°
C6	C1	C	H4	180.0°	180.0°
C6	C1	C	H5	60.0°	59.9°
C6	C1	C	H6	60.0°	60.0°
C6	C1	C2	H8	56.3°	56.8°
C1	C6	C7	H12	1.9°	0.0°
C7	C6	C1	C	73.1°	60.0°
C7	C6	C1	C2	53.6°	60.0°
C6	C7	N2	H12	180.0°	180.0°
C7	C6	C1	H7	170.1°	179.9°
C6	C7	N2	H14	179.6°	180.0°
O1	C5	C2	C1	58.8°	61.6°
O1	C5	C2	N1	179.4°	180.0°
O1	C5	C2	O	178.0°	180.0°
O1	C5	N1	C3	178.5°	180.0°
O1	C5	C2	H8	64.8°	61.5°
C	C1	C2	H7	115.9°	119.9°
C	C1	C2	C5	52.4°	60.0°
C	C1	C2	O	62.3°	53.9°
C1	C	H4	H5	120.0°	120.0°
C1	C	H4	H6	120.0°	120.0°
C1	C	H5	H6	120.0°	120.0°
C	C1	C2	H8	176.2°	176.8°
C1	C2	C5	O	119.2°	118.4°
C1	C2	C5	H8	123.7°	123.1°
C1	C2	O	H8	120.7°	122.9°
C1	C2	C5	N1	120.6°	118.4°
C1	C2	O	C3	124.3°	118.5°
C2	C1	C	H4	52.7°	60.0°
C2	C1	C	H5	172.7°	180.0°
C2	C1	C	H6	67.3°	60.1°
C5	C2	O	H8	116.4°	118.6°
C5	C2	O	C3	1.3°	0.0°
C2	C5	N1	C3	0.9°	0.0°
C5	C2	C1	H7	63.5°	59.9°
O	C2	C5	N1	1.4°	0.0°
C2	O	C3	N1	0.9°	0.0°
C2	O	C3	N	179.9°	180.0°
O	C2	C1	H7	178.2°	173.8°
C5	N1	C3	O	0.0°	0.0°
C5	N1	C3	N	179.1°	180.0°
N1	C5	C2	H8	115.8°	118.5°
O	C3	N1	N	179.1°	180.0°
O	C3	N	C4	178.4°	180.0°
O	C3	N	H3	1.6°	0.0°
C3	O	C2	H8	115.1°	118.6°
N1	C3	N	C4	0.7°	0.0°
N1	C3	N	H3	179.3°	180.0°
C3	N	C4	H3	180.0°	180.0°
C3	N	C4	H9	180.0°	180.0°
C3	N	C4	H10	60.0°	60.0°
C3	N	C4	H11	60.0°	60.0°
N	C4	H9	H10	120.0°	120.0°
N	C4	H9	H11	120.0°	120.0°
N	C4	H10	H11	120.0°	120.0°
H1	C10	C11	H2	0.5°	0.3°
H1	C10	C9	H13	0.7°	0.1°
H3	N	C4	H9	0.0°	0.0°
H3	N	C4	H10	120.0°	120.0°
H3	N	C4	H11	120.0°	120.0°
H4	C	H5	H6	120.0°	120.0°
H4	C	C1	H7	63.1°	60.0°
H5	C	C1	H7	56.9°	60.0°
H6	C	C1	H7	176.9°	180.0°
H7	C1	C2	H8	60.3°	63.3°
H9	C4	H10	H11	120.0°	120.0°
H12	C7	N2	H14	0.4°	0.0°

Release date:	2022-02-16
Definition date:	2021-05-21
Last modified:	2022-02-11
Release status:	REL
Processing site:	PDBJ
Derived from:	7EV2