PJK

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C11	C10	doub	1.38Å	1.39Å	Aromatic
C11	C12	sing	1.38Å	1.39Å	Aromatic
CL1	C12	sing	1.74Å	1.76Å
C10	C09	sing	1.39Å	1.38Å	Aromatic
C12	C13	doub	1.38Å	1.39Å	Aromatic
C08	C04	sing	1.54Å	1.59Å
C08	N07	sing	1.48Å	1.50Å
O03	C02	doub	1.21Å	1.24Å
C02	C04	sing	1.51Å	1.59Å
C02	O01	sing	1.34Å	1.27Å
C09	N07	sing	1.40Å	1.46Å
C09	C14	doub	1.39Å	1.38Å	Aromatic
C04	C05	sing	1.55Å	1.36Å
F18	C15	sing	1.40Å	1.32Å
C13	C14	sing	1.38Å	1.36Å	Aromatic
C13	C15	sing	1.51Å	1.52Å
N07	C06	sing	1.49Å	1.37Å
C15	F16	sing	1.40Å	1.37Å
C15	F17	sing	1.40Å	1.35Å
C06	C05	sing	1.55Å	1.64Å
C10	H1	sing	1.08Å	1.08Å
C04	H2	sing	1.09Å	1.10Å
C05	H3	sing	1.09Å	1.10Å
C05	H4	sing	1.09Å	1.10Å
C06	H5	sing	1.09Å	1.10Å
C06	H6	sing	1.09Å	1.10Å
C08	H7	sing	1.09Å	1.10Å
C08	H8	sing	1.09Å	1.10Å
C11	H9	sing	1.08Å	1.08Å
C14	H10	sing	1.08Å	1.08Å
O01	H11	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C10	C11	C12	118.5°	120.0°
C11	C10	C09	118.4°	119.9°
C11	C10	H1	120.8°	120.0°
C10	C11	H9	120.8°	120.0°
C11	C12	CL1	116.9°	119.9°
C11	C12	C13	120.6°	120.2°
C12	C11	H9	120.7°	120.0°
CL1	C12	C13	122.5°	119.9°
C10	C09	N07	119.1°	120.0°
C10	C09	C14	123.9°	119.9°
C09	C10	H1	120.8°	120.1°
C12	C13	C14	121.7°	120.0°
C12	C13	C15	121.0°	120.0°
C04	C08	N07	98.0°	107.1°
C08	C04	C02	107.9°	110.3°
C08	C04	C05	108.7°	105.1°
C08	C04	H2	107.9°	110.3°
C04	C08	H7	112.2°	109.9°
C04	C08	H8	112.3°	109.9°
C08	N07	C09	119.3°	111.0°
C08	N07	C06	115.9°	105.8°
N07	C08	H7	112.2°	110.0°
N07	C08	H8	112.3°	110.0°
O03	C02	C04	126.0°	120.0°
O03	C02	O01	123.3°	120.0°
C04	C02	O01	110.6°	120.0°
C02	C04	C05	113.0°	110.3°
C02	C04	H2	107.9°	110.3°
C02	O01	H11	109.5°	116.9°
N07	C09	C14	117.0°	120.1°
C09	N07	C06	120.9°	111.0°
C09	C14	C13	116.8°	119.9°
C09	C14	H10	121.6°	120.0°
C04	C05	C06	102.6°	102.9°
C05	C04	H2	111.2°	110.4°
C04	C05	H3	111.1°	110.7°
C04	C05	H4	111.2°	110.7°
F18	C15	C13	111.8°	109.5°
F18	C15	F16	108.1°	109.4°
F18	C15	F17	108.0°	109.5°
C14	C13	C15	117.3°	120.0°
C13	C14	H10	121.6°	120.1°
C13	C15	F16	111.8°	109.5°
C13	C15	F17	111.1°	109.5°
N07	C06	C05	100.6°	103.2°
N07	C06	H5	111.6°	110.6°
N07	C06	H6	111.6°	110.8°
F16	C15	F17	105.7°	109.5°
C06	C05	H3	111.2°	110.7°
C06	C05	H4	111.1°	110.9°
C05	C06	H5	111.7°	110.7°
C05	C06	H6	111.7°	110.7°
H3	C05	H4	109.5°	110.7°
H5	C06	H6	109.4°	110.6°
H7	C08	H8	109.5°	110.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C10	C11	C12	H9	180.0°	180.0°
C10	C11	C12	CL1	179.3°	180.0°
C11	C10	C09	H1	180.0°	179.8°
C10	C11	C12	C13	1.3°	0.0°
C11	C10	C09	N07	178.5°	179.7°
C11	C10	C09	C14	3.8°	0.2°
C11	C12	CL1	C13	177.9°	180.0°
C12	C11	C10	C09	2.5°	0.0°
C11	C12	C13	C14	1.2°	0.3°
C11	C12	C13	C15	179.3°	179.7°
C12	C11	C10	H1	177.5°	179.7°
CL1	C12	C13	C14	179.0°	179.7°
CL1	C12	C13	C15	2.8°	0.3°
CL1	C12	C11	H9	0.7°	0.1°
C10	C09	N07	C08	15.6°	35.6°
C10	C09	N07	C14	177.9°	179.9°
C10	C09	C14	C13	3.6°	0.5°
C10	C09	N07	C06	172.3°	152.9°
C09	C10	C11	H9	177.5°	179.9°
C10	C09	C14	H10	176.4°	180.0°
C12	C13	C14	C09	2.2°	0.6°
C12	C13	C15	F18	64.7°	59.5°
C12	C13	C14	C15	178.2°	179.4°
C12	C13	C15	F16	56.7°	179.5°
C12	C13	C15	F17	174.5°	60.5°
C13	C12	C11	H9	178.7°	180.0°
C12	C13	C14	H10	177.8°	180.0°
C04	C08	N07	H7	118.1°	119.3°
C04	C08	N07	H8	118.1°	119.4°
C08	C04	C02	O03	4.7°	2.9°
C08	C04	C02	C05	120.2°	115.7°
C08	C04	C02	H2	116.4°	122.1°
C08	C04	C02	O01	172.7°	177.2°
C04	C08	N07	C09	157.4°	145.8°
C08	C04	C05	H2	118.7°	119.0°
C04	C08	N07	C06	0.4°	25.3°
C08	C04	C05	C06	37.2°	22.0°
C08	C04	C05	H3	156.2°	140.3°
C08	C04	C05	H4	81.6°	96.6°
C04	C08	H7	H8	125.4°	121.1°
N07	C08	C04	C02	148.6°	117.7°
C08	N07	C09	C06	156.7°	117.4°
C08	N07	C09	C14	166.5°	144.5°
N07	C08	C04	C05	25.7°	1.2°
C08	N07	C06	C05	19.7°	39.2°
N07	C08	C04	H2	95.0°	120.2°
C08	N07	C06	H5	138.3°	79.2°
C08	N07	C06	H6	98.9°	157.8°
N07	C08	H7	H8	125.4°	121.3°
O03	C02	C04	O01	177.5°	179.9°
O03	C02	C04	C05	115.5°	118.6°
O03	C02	C04	H2	121.2°	119.3°
O03	C02	O01	H11	0.0°	0.1°
C02	C04	C05	H2	121.6°	122.1°
C02	C04	C05	C06	157.0°	140.9°
C02	C04	C05	H3	84.1°	100.8°
C02	C04	C05	H4	38.2°	22.3°
C02	C04	C08	H7	30.5°	1.7°
C02	C04	C08	H8	93.3°	122.9°
C04	C02	O01	H11	177.5°	180.0°
O01	C02	C04	C05	67.1°	61.5°
O01	C02	C04	H2	56.3°	60.7°
N07	C09	C14	C13	178.6°	179.4°
C09	N07	C06	C05	177.1°	159.7°
N07	C09	C10	H1	1.6°	0.0°
C09	N07	C06	H5	64.3°	41.3°
C09	N07	C06	H6	58.6°	81.8°
C09	N07	C08	H7	84.5°	94.9°
C09	N07	C08	H8	39.3°	26.4°
N07	C09	C14	H10	1.4°	0.0°
C09	C14	C13	H10	180.0°	179.4°
C09	C14	C13	C15	179.6°	180.0°
C14	C09	N07	C06	9.8°	27.1°
C14	C09	C10	H1	176.2°	180.0°
C04	C05	C06	N07	35.2°	37.4°
C04	C05	C06	H3	118.9°	118.3°
C04	C05	C06	H4	118.9°	118.4°
C04	C05	H3	H4	123.2°	123.1°
C04	C05	C06	H5	153.7°	81.0°
C04	C05	C06	H6	83.4°	156.0°
C05	C04	C08	H7	92.4°	120.6°
C05	C04	C08	H8	143.8°	118.2°
F18	C15	C13	C14	117.1°	119.9°
F18	C15	C13	F16	121.4°	120.0°
F18	C15	C13	F17	120.8°	120.1°
F18	C15	F16	F17	115.4°	120.0°
C14	C13	C15	F16	121.5°	0.0°
C14	C13	C15	F17	3.7°	120.0°
C13	C15	F16	F17	121.1°	120.0°
C15	C13	C14	H10	0.4°	0.6°
N07	C06	C05	H5	118.6°	118.4°
N07	C06	C05	H6	118.5°	118.6°
N07	C06	C05	H3	154.0°	155.7°
N07	C06	C05	H4	83.7°	81.0°
N07	C06	H5	H6	124.1°	123.1°
C06	N07	C08	H7	117.7°	144.7°
C06	N07	C08	H8	118.5°	94.0°
C06	C05	C04	H2	81.4°	97.0°
C06	C05	H3	H4	123.2°	123.4°
C05	C06	H5	H6	124.2°	123.0°
H1	C10	C11	H9	2.5°	0.3°
H2	C04	C05	H3	37.5°	21.3°
H2	C04	C05	H4	159.7°	144.5°
H2	C04	C08	H7	147.0°	120.4°
H2	C04	C08	H8	23.1°	0.8°
H3	C05	C06	H5	87.4°	37.3°
H3	C05	C06	H6	35.5°	85.7°
H4	C05	C06	H5	34.8°	160.6°
H4	C05	C06	H6	157.7°	37.6°

Release date:	2020-09-16
Definition date:	2020-04-22
Last modified:	2020-09-11
Release status:	REL
Processing site:	PDBE
Derived from:	6YSK