C1F

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.47Å	1.40Å	Aromatic
C1	C6	sing	1.51Å	1.54Å
C1	C40	doub	1.34Å	1.39Å	Aromatic
C2	C3	doub	1.36Å	1.40Å	Aromatic
C2	C13	sing	1.47Å	1.56Å
C3	C4	sing	1.51Å	1.53Å
C3	O	sing	1.34Å	1.23Å	Aromatic
C4	C9	sing	1.53Å	1.53Å
C4	H4C1	sing	1.09Å	1.12Å
C4	H4C2	sing	1.09Å	1.12Å
C6	H6C1	sing	1.09Å	1.11Å
C6	H6C2	sing	1.09Å	1.11Å
C6	H6C3	sing	1.09Å	1.12Å
O	C40	sing	1.34Å	1.24Å	Aromatic
C7	C12	sing	1.53Å	1.53Å
C7	H7C1	sing	1.09Å	1.12Å
C7	H7C2	sing	1.09Å	1.11Å
C7	H7C3	sing	1.09Å	1.12Å
C9	C70	sing	1.51Å	1.53Å
C9	H9C1	sing	1.09Å	1.12Å
C9	H9C2	sing	1.09Å	1.11Å
C11	C40	sing	1.51Å	1.54Å
C11	C12	sing	1.53Å	1.53Å
C11	H111	sing	1.09Å	1.12Å
C11	H112	sing	1.09Å	1.11Å
C12	H121	sing	1.09Å	1.11Å
C12	H122	sing	1.09Å	1.12Å
C70	O3	doub	1.21Å	1.23Å
C70	O4	sing	1.34Å	1.23Å
O1	C13	doub	1.21Å	1.22Å
C13	O2	sing	1.35Å	1.23Å
O2	H2	sing	0.97Å	0.95Å
O4	H4	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	129.3°	127.0°
C2	C1	C40	104.5°	106.0°
C1	C2	C3	103.5°	105.6°
C1	C2	C13	128.8°	127.2°
C6	C1	C40	126.2°	127.0°
C1	C6	H6C1	129.3°	109.5°
C1	C6	H6C2	105.3°	109.5°
C1	C6	H6C3	105.3°	109.5°
C1	C40	O	109.2°	109.1°
C1	C40	C11	128.8°	125.5°
C3	C2	C13	127.7°	127.2°
C2	C3	C4	130.0°	125.8°
C2	C3	O	109.5°	108.4°
C2	C13	O1	120.7°	120.0°
C2	C13	O2	121.8°	119.9°
C4	C3	O	120.5°	125.8°
C3	C4	C9	112.0°	109.4°
C3	C4	H4C1	111.3°	109.5°
C3	C4	H4C2	111.3°	109.4°
C3	O	C40	113.3°	110.9°
C9	C4	H4C1	111.3°	109.5°
C9	C4	H4C2	111.2°	109.5°
C4	C9	C70	110.5°	109.4°
C4	C9	H9C1	111.8°	109.5°
C4	C9	H9C2	111.8°	109.4°
H4C1	C4	H4C2	99.1°	109.5°
H6C1	C6	H6C2	105.3°	109.4°
H6C1	C6	H6C3	105.3°	109.5°
H6C2	C6	H6C3	104.0°	109.5°
O	C40	C11	122.0°	125.4°
C12	C7	H7C1	112.0°	109.5°
C12	C7	H7C2	111.3°	109.4°
C12	C7	H7C3	111.3°	109.5°
C7	C12	C11	112.0°	109.5°
C7	C12	H121	111.3°	109.5°
C7	C12	H122	111.3°	109.5°
H7C1	C7	H7C2	111.3°	109.5°
H7C1	C7	H7C3	111.3°	109.5°
H7C2	C7	H7C3	99.1°	109.5°
C70	C9	H9C1	111.8°	109.5°
C70	C9	H9C2	111.8°	109.5°
C9	C70	O3	121.1°	120.0°
C9	C70	O4	120.3°	120.0°
H9C1	C9	H9C2	98.5°	109.5°
C40	C11	C12	111.7°	109.5°
C40	C11	H111	111.4°	109.5°
C40	C11	H112	111.4°	109.5°
C12	C11	H111	111.4°	109.5°
C12	C11	H112	111.4°	109.5°
C11	C12	H121	111.3°	109.5°
C11	C12	H122	111.3°	109.4°
H111	C11	H112	99.0°	109.4°
H121	C12	H122	99.1°	109.5°
O3	C70	O4	118.6°	120.0°
C70	O4	H4	120.4°	120.0°
O1	C13	O2	117.5°	120.0°
C13	O2	H2	121.8°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	C40	180.0°	179.6°
C1	C2	C3	C13	179.6°	179.7°
C1	C2	C3	C4	179.7°	179.7°
C1	C2	C3	O	0.2°	0.2°
C2	C1	C6	H6C1	180.0°	90.0°
C2	C1	C6	H6C2	54.8°	150.0°
C2	C1	C6	H6C3	54.8°	30.0°
C2	C1	C40	O	0.1°	0.3°
C2	C1	C40	C11	179.6°	179.9°
C1	C2	C13	O1	162.6°	89.8°
C1	C2	C13	O2	17.4°	90.3°
C6	C1	C2	C3	179.8°	180.0°
C6	C1	C2	C13	0.2°	0.3°
C1	C6	H6C1	H6C2	125.2°	120.0°
C1	C6	H6C1	H6C3	125.3°	120.0°
C1	C6	H6C2	H6C3	110.5°	120.0°
C6	C1	C40	O	179.9°	180.0°
C6	C1	C40	C11	0.4°	0.3°
C40	C1	C2	C3	0.2°	0.4°
C40	C1	C2	C13	179.8°	179.9°
C1	C40	O	C3	0.0°	0.2°
C40	C1	C6	H6C1	0.0°	90.4°
C40	C1	C6	H6C2	125.3°	29.5°
C40	C1	C6	H6C3	125.2°	149.6°
C1	C40	O	C11	179.6°	179.7°
C1	C40	C11	C12	108.2°	89.7°
C1	C40	C11	H111	17.0°	30.3°
C1	C40	C11	H112	126.5°	150.3°
C2	C3	C4	O	179.9°	180.0°
C2	C3	C4	C9	108.3°	90.0°
C2	C3	C4	H4C1	16.9°	150.0°
C2	C3	C4	H4C2	126.4°	30.0°
C2	C3	O	C40	0.1°	0.0°
C3	C2	C13	O1	16.9°	89.9°
C3	C2	C13	O2	163.1°	90.1°
C13	C2	C3	C4	0.1°	0.0°
C13	C2	C3	O	179.8°	180.0°
C2	C13	O1	O2	180.0°	180.0°
C2	C13	O2	H2	180.0°	180.0°
C3	C4	C9	H4C1	125.2°	120.0°
C3	C4	C9	H4C2	125.3°	119.9°
C3	C4	H4C1	H4C2	117.2°	120.0°
C4	C3	O	C40	179.8°	179.9°
C3	C4	C9	C70	161.8°	180.0°
C3	C4	C9	H9C1	36.5°	60.0°
C3	C4	C9	H9C2	72.9°	60.0°
O	C3	C4	C9	71.8°	90.0°
O	C3	C4	H4C1	163.0°	30.0°
O	C3	C4	H4C2	53.5°	150.0°
C3	O	C40	C11	179.6°	180.0°
C9	C4	H4C1	H4C2	117.1°	120.0°
C4	C9	C70	H9C1	125.3°	120.0°
C4	C9	C70	H9C2	125.3°	120.0°
C4	C9	H9C1	H9C2	117.7°	119.9°
C4	C9	C70	O3	127.4°	0.0°
C4	C9	C70	O4	52.8°	180.0°
H4C1	C4	C9	C70	73.0°	60.0°
H4C1	C4	C9	H9C1	161.8°	180.0°
H4C1	C4	C9	H9C2	52.3°	60.0°
H4C2	C4	C9	C70	36.5°	60.0°
H4C2	C4	C9	H9C1	88.8°	60.0°
H4C2	C4	C9	H9C2	161.8°	179.9°
H6C1	C6	H6C2	H6C3	110.5°	120.0°
O	C40	C11	C12	71.2°	90.0°
O	C40	C11	H111	163.5°	150.0°
O	C40	C11	H112	54.0°	30.0°
C12	C7	H7C1	H7C2	125.2°	119.9°
C12	C7	H7C1	H7C3	125.3°	120.0°
C12	C7	H7C2	H7C3	117.2°	120.0°
C7	C12	C11	C40	68.1°	180.0°
C7	C12	C11	H121	125.2°	120.0°
C7	C12	C11	H122	125.3°	120.0°
C7	C12	C11	H111	57.2°	60.0°
C7	C12	C11	H112	166.6°	60.0°
C7	C12	H121	H122	117.2°	120.0°
H7C1	C7	H7C2	H7C3	117.2°	120.0°
H7C1	C7	C12	C11	180.0°	60.0°
H7C1	C7	C12	H121	54.8°	60.0°
H7C1	C7	C12	H122	54.7°	180.0°
H7C2	C7	C12	C11	54.7°	60.0°
H7C2	C7	C12	H121	180.0°	180.0°
H7C2	C7	C12	H122	70.5°	60.0°
H7C3	C7	C12	C11	54.7°	180.0°
H7C3	C7	C12	H121	70.5°	60.0°
H7C3	C7	C12	H122	180.0°	60.0°
C70	C9	H9C1	H9C2	117.7°	120.1°
C9	C70	O3	O4	179.8°	180.0°
C9	C70	O4	H4	180.0°	180.0°
H9C1	C9	C70	O3	2.1°	120.0°
H9C1	C9	C70	O4	178.1°	60.0°
H9C2	C9	C70	O3	107.3°	119.9°
H9C2	C9	C70	O4	72.5°	60.0°
C40	C11	C12	H111	125.3°	120.0°
C40	C11	C12	H112	125.2°	120.0°
C40	C11	H111	H112	117.3°	120.0°
C40	C11	C12	H121	166.6°	60.0°
C40	C11	C12	H122	57.2°	60.0°
C12	C11	H111	H112	117.3°	120.0°
C11	C12	H121	H122	117.1°	120.0°
H111	C11	C12	H121	68.1°	180.0°
H111	C11	C12	H122	177.6°	60.0°
H112	C11	C12	H121	41.4°	60.0°
H112	C11	C12	H122	68.1°	180.0°
O3	C70	O4	H4	0.2°	0.0°
O1	C13	O2	H2	0.0°	0.0°

Definition date:	2005-07-26
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	2BXA