B06

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F21	C20	sing	1.40Å	1.37Å
F23	C20	sing	1.40Å	1.36Å
F22	C20	sing	1.40Å	1.37Å
C20	C18	sing	1.51Å	1.53Å
C18	C17	doub	1.38Å	1.39Å	Aromatic
C18	C19	sing	1.38Å	1.38Å	Aromatic
C17	C16	sing	1.38Å	1.39Å	Aromatic
C19	C14	doub	1.39Å	1.39Å	Aromatic
O12	C11	doub	1.22Å	1.18Å
O01	C02	doub	1.21Å	1.26Å
O03	C02	sing	1.35Å	1.26Å
C02	C04	sing	1.48Å	1.53Å
C16	C15	doub	1.38Å	1.39Å	Aromatic
C14	C15	sing	1.39Å	1.38Å	Aromatic
C14	N10	sing	1.40Å	1.44Å
C11	N10	sing	1.34Å	1.44Å
C11	C13	sing	1.48Å	1.54Å
N10	C09	sing	1.47Å	1.44Å
C04	C13	doub	1.41Å	1.40Å	Aromatic
C04	C05	sing	1.39Å	1.39Å	Aromatic
C13	C08	sing	1.39Å	1.39Å	Aromatic
C09	C08	sing	1.51Å	1.54Å
C05	C06	doub	1.38Å	1.40Å	Aromatic
C08	C07	doub	1.38Å	1.40Å	Aromatic
C06	C07	sing	1.39Å	1.39Å	Aromatic
O03	H1	sing	0.97Å	0.95Å
C05	H2	sing	1.08Å	1.08Å
C06	H3	sing	1.08Å	1.08Å
C07	H4	sing	1.08Å	1.08Å
C09	H5	sing	1.09Å	1.10Å
C09	H6	sing	1.09Å	1.10Å
C15	H7	sing	1.08Å	1.08Å
C16	H8	sing	1.08Å	1.08Å
C17	H9	sing	1.08Å	1.08Å
C19	H10	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F21	C20	F23	110.1°	109.4°
F21	C20	F22	109.7°	109.4°
F21	C20	C18	109.8°	109.5°
F23	C20	F22	107.8°	109.5°
F23	C20	C18	110.4°	109.5°
F22	C20	C18	109.0°	109.5°
C20	C18	C17	120.8°	120.0°
C20	C18	C19	119.5°	119.9°
C17	C18	C19	119.6°	120.1°
C18	C17	C16	120.1°	120.2°
C18	C17	H9	120.0°	120.0°
C18	C19	C14	120.2°	119.9°
C18	C19	H10	119.9°	120.0°
C17	C16	C15	120.3°	120.1°
C17	C16	H8	119.9°	120.0°
C16	C17	H9	120.0°	119.9°
C19	C14	C15	120.3°	119.9°
C19	C14	N10	117.9°	120.1°
C14	C19	H10	119.9°	120.1°
O12	C11	N10	126.8°	124.9°
O12	C11	C13	125.7°	124.9°
O01	C02	O03	120.1°	120.0°
O01	C02	C04	118.1°	120.0°
O03	C02	C04	121.8°	120.0°
C02	O03	H1	109.5°	117.0°
C02	C04	C13	119.0°	120.3°
C02	C04	C05	121.3°	120.2°
C16	C15	C14	119.4°	119.9°
C16	C15	H7	120.3°	120.1°
C15	C16	H8	119.8°	120.0°
C15	C14	N10	121.6°	120.1°
C14	C15	H7	120.3°	120.0°
C14	N10	C11	126.0°	125.6°
C14	N10	C09	125.4°	125.6°
N10	C11	C13	107.5°	110.2°
C11	N10	C09	108.4°	108.7°
C11	C13	C04	131.3°	132.3°
C11	C13	C08	108.4°	108.4°
N10	C09	C08	107.8°	106.3°
N10	C09	H5	109.9°	110.1°
N10	C09	H6	109.9°	110.2°
C13	C04	C05	119.7°	119.6°
C04	C13	C08	120.3°	119.3°
C04	C05	C06	120.1°	120.1°
C04	C05	H2	120.0°	120.0°
C13	C08	C09	107.8°	106.4°
C13	C08	C07	120.0°	120.4°
C09	C08	C07	132.2°	133.2°
C08	C09	H5	109.9°	110.1°
C08	C09	H6	109.9°	110.0°
C05	C06	C07	120.2°	120.3°
C06	C05	H2	119.9°	119.9°
C05	C06	H3	119.9°	119.8°
C08	C07	C06	119.7°	120.2°
C08	C07	H4	120.1°	119.9°
C07	C06	H3	119.9°	119.8°
C06	C07	H4	120.2°	119.8°
H5	C09	H6	109.5°	110.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F21	C20	F23	F22	119.6°	119.9°
F21	C20	F23	C18	121.4°	120.0°
F21	C20	F22	C18	120.3°	120.0°
F21	C20	C18	C17	22.0°	0.0°
F21	C20	C18	C19	158.8°	179.8°
F23	C20	F22	C18	119.9°	120.1°
F23	C20	C18	C17	143.6°	120.0°
F23	C20	C18	C19	37.2°	60.2°
F22	C20	C18	C17	98.2°	120.0°
F22	C20	C18	C19	81.0°	59.8°
C20	C18	C17	C19	179.3°	179.8°
C20	C18	C17	C16	179.4°	180.0°
C20	C18	C19	C14	179.4°	179.7°
C20	C18	C17	H9	0.6°	0.0°
C20	C18	C19	H10	0.6°	0.2°
C18	C17	C16	H9	180.0°	180.0°
C17	C18	C19	C14	1.3°	0.5°
C18	C17	C16	C15	0.0°	0.0°
C18	C17	C16	H8	180.0°	180.0°
C17	C18	C19	H10	178.7°	180.0°
C19	C18	C17	C16	0.1°	0.2°
C18	C19	C14	H10	180.0°	179.5°
C18	C19	C14	C15	2.5°	0.5°
C18	C19	C14	N10	178.0°	179.8°
C19	C18	C17	H9	179.9°	179.8°
C17	C16	C15	H8	180.0°	180.0°
C17	C16	C15	C14	1.1°	0.0°
C17	C16	C15	H7	178.9°	179.9°
C19	C14	C15	C16	2.4°	0.2°
C19	C14	C15	N10	175.4°	179.8°
C19	C14	N10	C11	23.0°	0.2°
C19	C14	N10	C09	152.6°	179.8°
C19	C14	C15	H7	177.6°	179.8°
O12	C11	N10	C14	3.4°	0.1°
O12	C11	N10	C13	179.4°	179.9°
O12	C11	N10	C09	179.6°	179.9°
O12	C11	C13	C04	0.2°	0.6°
O12	C11	C13	C08	179.9°	179.8°
O01	C02	O03	C04	179.3°	179.8°
O01	C02	C04	C13	89.5°	0.0°
O01	C02	C04	C05	89.4°	179.8°
O01	C02	O03	H1	0.0°	0.1°
O03	C02	C04	C13	89.7°	179.8°
O03	C02	C04	C05	91.3°	0.0°
C02	C04	C13	C11	1.0°	0.6°
C02	C04	C13	C05	178.9°	179.8°
C02	C04	C13	C08	179.1°	179.8°
C02	C04	C05	C06	179.0°	180.0°
C04	C02	O03	H1	179.3°	179.7°
C02	C04	C05	H2	1.0°	0.0°
C16	C15	C14	H7	180.0°	179.9°
C16	C15	C14	N10	177.7°	180.0°
C15	C16	C17	H9	180.0°	180.0°
C15	C14	N10	C11	161.6°	180.0°
C15	C14	N10	C09	22.9°	0.0°
C14	C15	C16	H8	178.9°	180.0°
C15	C14	C19	H10	177.5°	180.0°
C14	N10	C11	C09	176.2°	180.0°
C14	N10	C11	C13	177.2°	179.8°
C14	N10	C09	C08	177.2°	180.0°
C14	N10	C09	H5	63.1°	60.8°
C14	N10	C09	H6	57.4°	60.8°
N10	C14	C15	H7	2.3°	0.1°
N10	C14	C19	H10	2.0°	0.2°
N10	C11	C13	C04	179.2°	179.6°
N10	C11	C13	C08	0.7°	0.4°
C11	N10	C09	C08	1.0°	0.0°
C11	N10	C09	H5	120.7°	119.2°
C11	N10	C09	H6	118.8°	119.2°
C13	C11	N10	C09	1.0°	0.2°
C11	C13	C04	C08	179.9°	179.1°
C11	C13	C04	C05	180.0°	179.6°
C11	C13	C08	C09	0.1°	0.3°
C11	C13	C08	C07	179.9°	179.8°
N10	C09	C08	C13	0.5°	0.2°
N10	C09	C08	H5	119.7°	119.2°
N10	C09	C08	H6	119.7°	119.3°
N10	C09	C08	C07	179.3°	180.0°
N10	C09	H5	H6	120.7°	121.7°
C04	C13	C08	C09	179.8°	179.7°
C13	C04	C05	C06	0.1°	0.2°
C04	C13	C08	C07	0.0°	0.5°
C13	C04	C05	H2	179.9°	179.8°
C05	C04	C13	C08	0.1°	0.5°
C04	C05	C06	H2	180.0°	180.0°
C04	C05	C06	C07	0.0°	0.0°
C04	C05	C06	H3	180.0°	180.0°
C13	C08	C09	C07	179.8°	179.8°
C13	C08	C07	C06	0.2°	0.3°
C13	C08	C07	H4	179.8°	179.8°
C13	C08	C09	H5	120.3°	119.4°
C13	C08	C09	H6	119.2°	119.1°
C09	C08	C07	C06	179.9°	180.0°
C09	C08	C07	H4	0.0°	0.1°
C08	C09	H5	H6	120.7°	121.5°
C05	C06	C07	C08	0.2°	0.0°
C05	C06	C07	H3	180.0°	179.9°
C05	C06	C07	H4	179.8°	179.9°
C08	C07	C06	H4	180.0°	179.9°
C08	C07	C06	H3	179.8°	179.9°
C07	C08	C09	H5	59.5°	60.8°
C07	C08	C09	H6	61.0°	60.7°
C07	C06	C05	H2	180.0°	180.0°
H2	C05	C06	H3	0.1°	0.0°
H3	C06	C07	H4	0.2°	0.0°
H7	C15	C16	H8	1.1°	0.1°
H8	C16	C17	H9	0.0°	0.0°

Release date:	2017-02-15
Definition date:	2016-06-20
Last modified:	2017-02-10
Release status:	REL
Processing site:	EBI
Derived from:	5LCA