R9K

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C16	C17	doub	1.38Å	1.39Å	Aromatic
C16	C15	sing	1.38Å	1.38Å	Aromatic
O20	C18	doub	1.22Å	1.24Å
C17	C11	sing	1.40Å	1.39Å	Aromatic
C18	O19	sing	1.35Å	1.26Å
C18	C09	sing	1.46Å	1.50Å
C15	C14	doub	1.38Å	1.38Å	Aromatic
C09	N08	sing	1.38Å	1.32Å	Aromatic
C09	C10	doub	1.38Å	1.40Å	Aromatic
C11	C10	sing	1.48Å	1.50Å
C11	C12	doub	1.40Å	1.38Å	Aromatic
N08	C07	sing	1.37Å	1.34Å	Aromatic
C10	C06	sing	1.47Å	1.43Å	Aromatic
C14	C12	sing	1.38Å	1.38Å	Aromatic
C07	C06	doub	1.41Å	1.39Å	Aromatic
C07	C02	sing	1.39Å	1.40Å	Aromatic
C06	C05	sing	1.40Å	1.39Å	Aromatic
C12	CL1	sing	1.74Å	1.73Å
C01	C02	sing	1.51Å	1.52Å
C02	C03	doub	1.38Å	1.39Å	Aromatic
C05	C04	doub	1.37Å	1.39Å	Aromatic
C03	C04	sing	1.39Å	1.40Å	Aromatic
C15	H151	sing	1.08Å	1.08Å
C17	H171	sing	1.08Å	1.08Å
C01	H011	sing	1.09Å	1.10Å
C01	H012	sing	1.09Å	1.10Å
C01	H013	sing	1.09Å	1.10Å
C03	H031	sing	1.08Å	1.08Å
C04	H041	sing	1.08Å	1.08Å
C05	H051	sing	1.08Å	1.08Å
C14	H141	sing	1.08Å	1.08Å
C16	H161	sing	1.08Å	1.08Å
N08	H081	sing	0.97Å	1.00Å
O19	H1	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C17	C16	C15	119.5°	120.2°
C16	C17	C11	120.7°	119.9°
C16	C17	H171	119.7°	120.0°
C17	C16	H161	120.3°	119.9°
C16	C15	C14	119.7°	120.3°
C16	C15	H151	120.1°	119.8°
C15	C16	H161	120.2°	119.9°
O20	C18	O19	119.6°	120.1°
O20	C18	C09	118.9°	120.0°
C17	C11	C10	116.1°	120.2°
C17	C11	C12	119.0°	119.6°
C11	C17	H171	119.6°	120.0°
O19	C18	C09	121.5°	120.0°
C18	O19	H1	109.5°	114.0°
C18	C09	N08	123.5°	125.5°
C18	C09	C10	126.7°	125.5°
C15	C14	C12	120.4°	120.1°
C14	C15	H151	120.1°	119.9°
C15	C14	H141	119.8°	120.0°
N08	C09	C10	109.8°	109.0°
C09	N08	C07	110.0°	110.1°
C09	N08	H081	125.0°	124.9°
C09	C10	C11	129.3°	126.8°
C09	C10	C06	104.8°	106.4°
C10	C11	C12	124.8°	120.1°
C11	C10	C06	125.7°	126.8°
C11	C12	C14	120.5°	119.9°
C11	C12	CL1	119.9°	120.1°
N08	C07	C06	108.9°	108.1°
N08	C07	C02	131.1°	132.8°
C07	N08	H081	125.0°	125.0°
C10	C06	C07	106.4°	106.4°
C10	C06	C05	132.9°	133.5°
C14	C12	CL1	119.6°	120.1°
C12	C14	H141	119.8°	119.9°
C06	C07	C02	119.9°	119.1°
C07	C06	C05	120.6°	120.0°
C07	C02	C01	120.3°	120.1°
C07	C02	C03	119.6°	119.9°
C06	C05	C04	119.3°	119.8°
C06	C05	H051	120.3°	120.1°
C01	C02	C03	120.1°	120.1°
C02	C01	H011	109.5°	109.4°
C02	C01	H012	109.4°	109.5°
C02	C01	H013	109.5°	109.5°
C02	C03	C04	120.1°	120.7°
C02	C03	H031	119.9°	119.6°
C05	C04	C03	120.5°	120.5°
C05	C04	H041	119.8°	119.8°
C04	C05	H051	120.4°	120.0°
C04	C03	H031	120.0°	119.7°
C03	C04	H041	119.7°	119.8°
H011	C01	H012	109.5°	109.4°
H011	C01	H013	109.4°	109.5°
H012	C01	H013	109.5°	109.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C17	C16	C15	H161	180.0°	179.9°
C16	C17	C11	H171	180.0°	179.8°
C17	C16	C15	C14	0.1°	0.0°
C16	C17	C11	C10	178.7°	179.7°
C16	C17	C11	C12	2.1°	0.3°
C17	C16	C15	H151	179.9°	179.7°
C15	C16	C17	C11	1.1°	0.1°
C16	C15	C14	H151	180.0°	179.8°
C16	C15	C14	C12	0.1°	0.3°
C15	C16	C17	H171	178.9°	179.7°
C16	C15	C14	H141	179.9°	179.8°
O20	C18	O19	C09	176.8°	179.9°
O20	C18	C09	N08	26.1°	180.0°
O20	C18	C09	C10	155.7°	0.0°
O20	C18	O19	H1	0.0°	0.1°
C17	C11	C10	C09	63.3°	90.3°
C17	C11	C10	C12	176.4°	180.0°
C17	C11	C10	C06	109.9°	89.9°
C17	C11	C12	C14	2.0°	0.6°
C17	C11	C12	CL1	178.8°	180.0°
C11	C17	C16	H161	178.9°	179.9°
O19	C18	C09	N08	150.7°	0.1°
O19	C18	C09	C10	27.5°	179.9°
C18	C09	N08	C10	178.4°	180.0°
C18	C09	C10	C11	6.1°	0.2°
C18	C09	N08	C07	178.8°	180.0°
C18	C09	C10	C06	179.6°	180.0°
C18	C09	N08	H081	1.2°	0.1°
C09	C18	O19	H1	176.8°	180.0°
C15	C14	C12	C11	1.1°	0.6°
C15	C14	C12	H141	180.0°	179.9°
C15	C14	C12	CL1	179.8°	180.0°
C14	C15	C16	H161	179.9°	179.9°
N08	C09	C10	C11	175.5°	179.8°
C09	N08	C07	H081	180.0°	179.9°
N08	C09	C10	C06	1.2°	0.0°
C09	N08	C07	C06	0.6°	0.0°
C09	N08	C07	C02	179.5°	180.0°
C09	C10	C11	C06	173.2°	179.8°
C09	C10	C11	C12	120.3°	89.7°
C10	C09	N08	C07	0.4°	0.0°
C09	C10	C06	C07	1.5°	0.0°
C09	C10	C06	C05	179.7°	180.0°
C10	C09	N08	H081	179.6°	179.9°
C10	C11	C12	C14	178.3°	179.4°
C11	C10	C06	C07	176.1°	179.8°
C11	C10	C06	C05	5.2°	0.2°
C10	C11	C12	CL1	2.6°	0.0°
C10	C11	C17	H171	1.3°	0.0°
C12	C11	C10	C06	66.4°	90.1°
C11	C12	C14	CL1	179.1°	179.4°
C12	C11	C17	H171	177.9°	180.0°
C11	C12	C14	H141	178.9°	179.4°
N08	C07	C06	C10	1.4°	0.0°
N08	C07	C06	C02	179.8°	180.0°
N08	C07	C06	C05	179.7°	180.0°
N08	C07	C02	C01	0.2°	0.0°
N08	C07	C02	C03	179.6°	180.0°
C10	C06	C07	C05	178.9°	180.0°
C10	C06	C07	C02	178.8°	180.0°
C10	C06	C05	C04	178.5°	180.0°
C10	C06	C05	H051	1.5°	0.1°
C12	C14	C15	H151	179.9°	179.9°
C06	C07	C02	C01	180.0°	180.0°
C06	C07	C02	C03	0.2°	0.0°
C07	C06	C05	C04	0.1°	0.0°
C07	C06	C05	H051	179.9°	180.0°
C06	C07	N08	H081	179.3°	179.9°
C02	C07	C06	C05	0.2°	0.0°
C07	C02	C01	C03	179.7°	180.0°
C07	C02	C03	C04	0.3°	0.0°
C07	C02	C01	H011	90.1°	90.0°
C07	C02	C01	H012	149.8°	29.9°
C07	C02	C01	H013	29.9°	150.0°
C07	C02	C03	H031	179.7°	180.0°
C02	C07	N08	H081	0.5°	0.1°
C06	C05	C04	H051	180.0°	179.9°
C06	C05	C04	C03	0.2°	0.0°
C06	C05	C04	H041	179.8°	180.0°
CL1	C12	C14	H141	0.2°	0.1°
C01	C02	C03	C04	180.0°	180.0°
C02	C01	H011	H012	120.0°	119.9°
C02	C01	H011	H013	120.0°	120.0°
C02	C01	H012	H013	120.0°	120.0°
C01	C02	C03	H031	0.0°	0.0°
C02	C03	C04	C05	0.3°	0.0°
C02	C03	C04	H031	180.0°	180.0°
C03	C02	C01	H011	90.2°	90.0°
C03	C02	C01	H012	29.9°	150.1°
C03	C02	C01	H013	149.9°	30.0°
C02	C03	C04	H041	179.7°	180.0°
C05	C04	C03	H041	180.0°	180.0°
C05	C04	C03	H031	179.7°	179.9°
C03	C04	C05	H051	179.8°	180.0°
H151	C15	C14	H141	0.1°	0.0°
H151	C15	C16	H161	0.1°	0.1°
H171	C17	C16	H161	1.1°	0.1°
H011	C01	H012	H013	120.0°	120.0°
H031	C03	C04	H041	0.3°	0.0°
H041	C04	C05	H051	0.2°	0.0°

Release date:	2021-10-06
Definition date:	2020-09-21
Last modified:	2021-10-01
Release status:	REL
Processing site:	PDBE
Derived from:	7AFX