JC9

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C10	N1	sing	1.47Å	1.45Å
N1	C1	sing	1.47Å	1.47Å
CL1	C8	sing	1.74Å	1.73Å
O1	C5	doub	1.21Å	1.23Å
C1	C5	sing	1.51Å	1.54Å
C1	C2	sing	1.53Å	1.55Å
C1	C7	sing	1.51Å	1.53Å
C5	C6	sing	1.51Å	1.52Å
C8	C7	doub	1.38Å	1.39Å	Aromatic
C8	C11	sing	1.38Å	1.40Å	Aromatic
C2	C3	sing	1.53Å	1.53Å
C7	C9	sing	1.38Å	1.40Å	Aromatic
C11	C13	doub	1.38Å	1.40Å	Aromatic
C6	C4	sing	1.53Å	1.52Å
C9	C12	doub	1.38Å	1.39Å	Aromatic
C13	C12	sing	1.38Å	1.39Å	Aromatic
C3	C4	sing	1.53Å	1.53Å
N1	H1	sing	1.01Å	1.00Å
C2	H3	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C3	H5	sing	1.09Å	1.10Å
C3	H6	sing	1.09Å	1.10Å
C4	H7	sing	1.09Å	1.10Å
C4	H8	sing	1.09Å	1.10Å
C6	H9	sing	1.09Å	1.10Å
C6	H10	sing	1.09Å	1.10Å
C9	H11	sing	1.08Å	1.08Å
C10	H12	sing	1.09Å	1.10Å
C10	H13	sing	1.09Å	1.10Å
C10	H14	sing	1.09Å	1.10Å
C11	H15	sing	1.08Å	1.08Å
C12	H16	sing	1.08Å	1.08Å
C13	H17	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C10	N1	C1	110.7°	111.0°
C10	N1	H1	109.2°	111.0°
N1	C10	H12	109.5°	109.4°
N1	C10	H13	109.5°	109.4°
N1	C10	H14	109.5°	109.5°
N1	C1	C5	107.1°	109.7°
N1	C1	C2	106.2°	109.6°
N1	C1	C7	109.5°	109.6°
C1	N1	H1	109.2°	111.0°
CL1	C8	C7	121.4°	120.0°
CL1	C8	C11	118.7°	120.0°
O1	C5	C1	123.2°	120.9°
O1	C5	C6	120.3°	120.8°
C5	C1	C2	105.9°	108.6°
C5	C1	C7	111.4°	109.6°
C1	C5	C6	116.4°	118.3°
C2	C1	C7	116.3°	109.8°
C1	C2	C3	113.1°	109.4°
C1	C2	H3	108.6°	109.5°
C1	C2	H4	108.6°	109.5°
C1	C7	C8	121.6°	120.0°
C1	C7	C9	118.3°	120.0°
C5	C6	C4	110.5°	108.5°
C5	C6	H9	109.2°	109.7°
C5	C6	H10	109.2°	109.7°
C7	C8	C11	119.9°	120.0°
C8	C7	C9	120.1°	120.0°
C8	C11	C13	120.0°	120.0°
C8	C11	H15	120.0°	120.0°
C2	C3	C4	110.8°	109.8°
C3	C2	H3	108.5°	109.5°
C3	C2	H4	108.5°	109.4°
C2	C3	H5	109.1°	109.4°
C2	C3	H6	109.1°	109.4°
C7	C9	C12	120.0°	120.0°
C7	C9	H11	120.0°	120.0°
C11	C13	C12	120.0°	120.0°
C13	C11	H15	120.0°	120.0°
C11	C13	H17	120.0°	120.0°
C6	C4	C3	111.7°	109.4°
C6	C4	H7	108.9°	109.5°
C6	C4	H8	108.9°	109.5°
C4	C6	H9	109.2°	109.6°
C4	C6	H10	109.2°	109.6°
C9	C12	C13	120.0°	120.0°
C12	C9	H11	120.0°	119.9°
C9	C12	H16	120.0°	120.0°
C13	C12	H16	120.0°	119.9°
C12	C13	H17	120.0°	120.0°
C4	C3	H5	109.2°	109.4°
C4	C3	H6	109.2°	109.4°
C3	C4	H7	108.9°	109.4°
C3	C4	H8	108.9°	109.5°
H3	C2	H4	109.4°	109.6°
H5	C3	H6	109.5°	109.4°
H7	C4	H8	109.5°	109.5°
H9	C6	H10	109.5°	109.8°
H12	C10	H13	109.5°	109.5°
H12	C10	H14	109.5°	109.5°
H13	C10	H14	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C10	N1	C1	H1	120.2°	123.9°
C10	N1	C1	C5	179.6°	54.2°
C10	N1	C1	C2	66.8°	173.3°
C10	N1	C1	C7	59.5°	66.1°
N1	C10	H12	H13	120.0°	120.0°
N1	C10	H12	H14	120.0°	120.0°
N1	C10	H13	H14	120.0°	120.0°
N1	C1	C5	O1	16.6°	111.6°
N1	C1	C5	C2	113.0°	119.8°
N1	C1	C5	C7	119.7°	120.3°
N1	C1	C2	C7	122.1°	120.4°
N1	C1	C5	C6	167.0°	68.4°
N1	C1	C7	C8	58.3°	175.3°
N1	C1	C2	C3	168.7°	65.2°
N1	C1	C7	C9	121.8°	4.9°
N1	C1	C2	H3	48.2°	54.8°
N1	C1	C2	H4	70.7°	175.0°
C1	N1	C10	H12	180.0°	66.4°
C1	N1	C10	H13	60.0°	173.6°
C1	N1	C10	H14	60.0°	53.6°
CL1	C8	C7	C1	0.0°	0.0°
CL1	C8	C7	C11	180.0°	179.9°
CL1	C8	C7	C9	179.9°	179.8°
CL1	C8	C11	C13	179.9°	180.0°
CL1	C8	C11	H15	0.1°	0.1°
O1	C5	C1	C6	176.3°	180.0°
O1	C5	C1	C2	129.6°	128.6°
O1	C5	C1	C7	103.0°	8.7°
O1	C5	C6	C4	129.2°	128.6°
O1	C5	C6	H9	110.6°	111.6°
O1	C5	C6	H10	9.1°	9.0°
C5	C1	C2	C7	124.3°	119.8°
C5	C1	C7	C8	60.0°	55.0°
C5	C1	C2	C3	55.1°	54.6°
C5	C1	C7	C9	119.9°	125.3°
C1	C5	C6	C4	54.3°	51.4°
C5	C1	N1	H1	60.2°	69.7°
C5	C1	C2	H3	65.5°	174.6°
C5	C1	C2	H4	175.6°	65.3°
C1	C5	C6	H9	65.9°	68.4°
C1	C5	C6	H10	174.4°	171.0°
C2	C1	C5	C6	54.0°	51.4°
C2	C1	C7	C8	178.6°	64.2°
C1	C2	C3	H3	120.6°	120.0°
C1	C2	C3	H4	120.6°	119.9°
C2	C1	C7	C9	1.5°	115.5°
C1	C2	C3	C4	58.5°	63.6°
C2	C1	N1	H1	173.0°	49.5°
C1	C2	H3	H4	118.3°	120.1°
C1	C2	C3	H5	178.7°	56.5°
C1	C2	C3	H6	61.7°	176.3°
C7	C1	C5	C6	73.3°	171.3°
C1	C7	C8	C9	179.9°	179.8°
C1	C7	C8	C11	180.0°	180.0°
C7	C1	C2	C3	69.2°	174.4°
C1	C7	C9	C12	180.0°	180.0°
C7	C1	N1	H1	60.7°	170.0°
C7	C1	C2	H3	170.2°	65.6°
C7	C1	C2	H4	51.3°	54.6°
C1	C7	C9	H11	0.0°	0.0°
C5	C6	C4	H9	120.2°	119.8°
C5	C6	C4	H10	120.2°	119.7°
C5	C6	C4	C3	52.4°	54.6°
C5	C6	C4	H7	172.7°	174.6°
C5	C6	C4	H8	67.9°	65.3°
C5	C6	H9	H10	119.5°	120.5°
C7	C8	C11	C13	0.1°	0.1°
C8	C7	C9	C12	0.1°	0.2°
C8	C7	C9	H11	179.9°	179.7°
C7	C8	C11	H15	179.9°	180.0°
C11	C8	C7	C9	0.1°	0.3°
C8	C11	C13	H15	180.0°	179.9°
C8	C11	C13	C12	0.1°	0.2°
C8	C11	C13	H17	179.9°	180.0°
C2	C3	C4	C6	55.4°	63.6°
C2	C3	C4	H5	120.2°	120.1°
C2	C3	C4	H6	120.2°	120.1°
C3	C2	H3	H4	118.3°	120.0°
C2	C3	H5	H6	119.4°	119.8°
C2	C3	C4	H7	175.7°	176.4°
C2	C3	C4	H8	64.9°	56.4°
C7	C9	C12	H11	180.0°	179.9°
C7	C9	C12	C13	0.1°	0.0°
C7	C9	C12	H16	179.9°	180.0°
C11	C13	C12	C9	0.1°	0.2°
C11	C13	C12	H17	180.0°	179.8°
C11	C13	C12	H16	179.9°	179.7°
C6	C4	C3	H7	120.3°	120.0°
C6	C4	C3	H8	120.3°	120.0°
C6	C4	C3	H5	175.6°	56.5°
C6	C4	C3	H6	64.8°	176.3°
C6	C4	H7	H8	119.0°	120.1°
C4	C6	H9	H10	119.5°	120.4°
C9	C12	C13	H16	180.0°	180.0°
C9	C12	C13	H17	179.9°	180.0°
C13	C12	C9	H11	179.9°	180.0°
C12	C13	C11	H15	179.9°	179.7°
C4	C3	C2	H3	62.1°	176.4°
C4	C3	C2	H4	179.0°	56.3°
C4	C3	H5	H6	119.4°	119.8°
C3	C4	H7	H8	119.0°	120.0°
C3	C4	C6	H9	67.8°	65.1°
C3	C4	C6	H10	172.6°	174.4°
H1	N1	C10	H12	59.8°	169.7°
H1	N1	C10	H13	60.2°	49.7°
H1	N1	C10	H14	179.8°	70.3°
H3	C2	C3	H5	58.1°	63.4°
H3	C2	C3	H6	177.7°	56.3°
H4	C2	C3	H5	60.8°	176.4°
H4	C2	C3	H6	58.8°	63.8°
H5	C3	C4	H7	64.1°	63.5°
H5	C3	C4	H8	55.3°	176.4°
H6	C3	C4	H7	55.6°	56.3°
H6	C3	C4	H8	174.9°	63.7°
H7	C4	C6	H9	52.6°	54.8°
H7	C4	C6	H10	67.1°	65.7°
H8	C4	C6	H9	171.9°	174.9°
H8	C4	C6	H10	52.2°	54.4°
H11	C9	C12	H16	0.1°	0.0°
H12	C10	H13	H14	120.0°	120.1°
H15	C11	C13	H17	0.1°	0.1°
H16	C12	C13	H17	0.1°	0.0°

Release date:	2021-07-28
Definition date:	2021-05-18
Last modified:	2022-10-17
Release status:	REL
Processing site:	PDBJ
Derived from:	7EU7