TOL

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	F1	sing	1.40Å	1.36Å
C1	F2	sing	1.40Å	1.36Å
C1	F3	sing	1.40Å	1.36Å
C1	C2	sing	1.51Å	1.54Å
C2	C3	doub	1.37Å	1.42Å	Aromatic
C2	C12	sing	1.40Å	1.42Å	Aromatic
C3	O1	sing	1.36Å	1.32Å
C3	C5	sing	1.40Å	1.41Å	Aromatic
O1	C4	sing	1.43Å	1.42Å
C4	H41	sing	1.09Å	1.11Å
C4	H42	sing	1.09Å	1.11Å
C4	H43	sing	1.09Å	1.12Å
C5	C6	doub	1.36Å	1.40Å	Aromatic
C5	H5	sing	1.08Å	1.10Å
C6	C7	sing	1.40Å	1.41Å	Aromatic
C6	H6	sing	1.08Å	1.10Å
C7	C8	doub	1.46Å	1.41Å	Aromatic
C7	C12	sing	1.42Å	1.41Å	Aromatic
C8	C9	sing	1.39Å	1.40Å	Aromatic
C8	C13	sing	1.47Å	1.51Å
C9	C10	doub	1.39Å	1.40Å	Aromatic
C9	H9	sing	1.08Å	1.10Å
C10	C11	sing	1.36Å	1.40Å	Aromatic
C10	H10	sing	1.08Å	1.10Å
C11	C12	doub	1.40Å	1.41Å	Aromatic
C11	H11	sing	1.08Å	1.10Å
C13	S1	doub	1.71Å	1.71Å
C13	N1	sing	1.35Å	1.33Å
N1	C14	sing	1.46Å	1.46Å
N1	C15	sing	1.47Å	1.46Å
C14	H141	sing	1.09Å	1.12Å
C14	H142	sing	1.09Å	1.11Å
C14	H143	sing	1.09Å	1.12Å
C15	C16	sing	1.51Å	1.54Å
C15	H151	sing	1.09Å	1.11Å
C15	H152	sing	1.09Å	1.11Å
C16	O2	doub	1.21Å	1.20Å
C16	O3	sing	1.34Å	1.34Å
O3	HO3	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F1	C1	F2	108.0°	109.4°
F1	C1	F3	107.3°	109.5°
F1	C1	C2	110.8°	109.5°
F2	C1	F3	106.9°	109.4°
F2	C1	C2	111.6°	109.5°
F3	C1	C2	112.1°	109.5°
C1	C2	C3	123.8°	120.2°
C1	C2	C12	116.5°	120.1°
C3	C2	C12	119.7°	119.6°
C2	C3	O1	119.6°	119.5°
C2	C3	C5	119.3°	120.9°
C2	C12	C7	120.0°	119.3°
C2	C12	C11	121.0°	121.3°
O1	C3	C5	121.0°	119.6°
C3	O1	C4	113.0°	106.8°
C3	C5	C6	120.8°	120.9°
C3	C5	H5	120.1°	119.6°
O1	C4	H41	113.0°	109.5°
O1	C4	H42	110.9°	109.5°
O1	C4	H43	110.9°	109.5°
H41	C4	H42	111.0°	109.5°
H41	C4	H43	110.9°	109.5°
H42	C4	H43	99.4°	109.4°
C6	C5	H5	119.1°	119.6°
C5	C6	C7	120.1°	119.7°
C5	C6	H6	119.6°	120.2°
C7	C6	H6	120.4°	120.2°
C6	C7	C8	119.4°	121.4°
C6	C7	C12	120.1°	119.7°
C8	C7	C12	120.5°	118.9°
C7	C8	C9	119.4°	118.7°
C7	C8	C13	123.7°	120.7°
C7	C12	C11	119.0°	119.4°
C9	C8	C13	116.9°	120.6°
C8	C9	C10	120.4°	120.6°
C8	C9	H9	120.2°	119.8°
C8	C13	S1	119.4°	120.0°
C8	C13	N1	119.6°	120.1°
C10	C9	H9	119.5°	119.7°
C9	C10	C11	120.0°	121.8°
C9	C10	H10	119.9°	119.1°
C11	C10	H10	120.1°	119.1°
C10	C11	C12	120.8°	120.7°
C10	C11	H11	119.4°	119.6°
C12	C11	H11	119.8°	119.7°
S1	C13	N1	120.9°	119.9°
C13	N1	C14	119.8°	120.0°
C13	N1	C15	121.7°	120.0°
C14	N1	C15	118.5°	120.0°
N1	C14	H141	119.8°	109.5°
N1	C14	H142	108.5°	109.5°
N1	C14	H143	108.5°	109.5°
N1	C15	C16	111.5°	109.5°
N1	C15	H151	111.4°	109.4°
N1	C15	H152	111.4°	109.5°
H141	C14	H142	108.5°	109.4°
H141	C14	H143	108.4°	109.5°
H142	C14	H143	101.4°	109.4°
C16	C15	H151	111.5°	109.5°
C16	C15	H152	111.5°	109.5°
C15	C16	O2	122.2°	120.0°
C15	C16	O3	115.4°	120.1°
H151	C15	H152	99.0°	109.5°
O2	C16	O3	122.4°	120.0°
C16	O3	HO3	115.5°	120.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F1	C1	F2	F3	115.2°	120.0°
F1	C1	F2	C2	122.0°	120.1°
F1	C1	F3	C2	121.8°	120.1°
F1	C1	C2	C3	133.7°	115.3°
F1	C1	C2	C12	46.6°	65.0°
F2	C1	F3	C2	122.5°	120.0°
F2	C1	C2	C3	105.9°	4.7°
F2	C1	C2	C12	73.8°	175.0°
F3	C1	C2	C3	13.9°	124.6°
F3	C1	C2	C12	166.4°	55.1°
C1	C2	C3	C12	179.8°	179.7°
C1	C2	C3	O1	0.1°	0.0°
C1	C2	C3	C5	179.8°	179.8°
C1	C2	C12	C7	179.9°	179.8°
C1	C2	C12	C11	0.2°	0.0°
C2	C3	O1	C5	179.7°	179.8°
C2	C3	O1	C4	157.1°	179.7°
C2	C3	C5	C6	0.1°	0.3°
C2	C3	C5	H5	179.9°	179.8°
C3	C2	C12	C7	0.1°	0.5°
C3	C2	C12	C11	179.9°	179.7°
C12	C2	C3	O1	179.7°	179.7°
C12	C2	C3	C5	0.1°	0.5°
C2	C12	C7	C6	0.0°	0.2°
C2	C12	C7	C8	179.9°	179.7°
C2	C12	C7	C11	179.9°	179.8°
C2	C12	C11	C10	179.9°	179.7°
C2	C12	C11	H11	0.1°	0.2°
C3	O1	C4	H41	179.9°	180.0°
C3	O1	C4	H42	54.7°	59.9°
C3	O1	C4	H43	54.8°	60.0°
O1	C3	C5	C6	179.8°	179.9°
O1	C3	C5	H5	0.2°	0.0°
C5	C3	O1	C4	22.6°	0.1°
C3	C5	C6	H5	180.0°	179.9°
C3	C5	C6	C7	0.2°	0.0°
C3	C5	C6	H6	179.9°	180.0°
O1	C4	H41	H42	125.3°	120.1°
O1	C4	H41	H43	125.2°	120.0°
O1	C4	H42	H43	116.8°	120.0°
H41	C4	H42	H43	116.8°	120.0°
C5	C6	C7	H6	180.0°	180.0°
C5	C6	C7	C8	180.0°	180.0°
C5	C6	C7	C12	0.1°	0.0°
H5	C5	C6	C7	179.8°	180.0°
H5	C5	C6	H6	0.1°	0.0°
C6	C7	C8	C12	179.9°	180.0°
C6	C7	C8	C9	179.9°	180.0°
C6	C7	C8	C13	0.0°	0.1°
C6	C7	C12	C11	180.0°	179.9°
H6	C6	C7	C8	0.0°	0.0°
H6	C6	C7	C12	179.9°	180.0°
C7	C8	C9	C13	180.0°	179.9°
C7	C8	C9	C10	0.1°	0.0°
C7	C8	C9	H9	179.9°	180.0°
C8	C7	C12	C11	0.1°	0.1°
C7	C8	C13	S1	98.2°	85.2°
C7	C8	C13	N1	82.5°	94.8°
C12	C7	C8	C9	0.0°	0.1°
C12	C7	C8	C13	180.0°	180.0°
C7	C12	C11	C10	0.0°	0.1°
C7	C12	C11	H11	180.0°	180.0°
C8	C9	C10	H9	180.0°	180.0°
C8	C9	C10	C11	0.1°	0.1°
C8	C9	C10	H10	179.9°	180.0°
C9	C8	C13	S1	81.8°	94.9°
C9	C8	C13	N1	97.5°	85.1°
C13	C8	C9	C10	179.9°	179.9°
C13	C8	C9	H9	0.1°	0.1°
C8	C13	S1	N1	179.3°	179.9°
C8	C13	N1	C14	4.2°	5.3°
C8	C13	N1	C15	176.7°	174.8°
C9	C10	C11	H10	180.0°	180.0°
C9	C10	C11	C12	0.1°	0.1°
C9	C10	C11	H11	179.9°	180.0°
H9	C9	C10	C11	179.9°	180.0°
H9	C9	C10	H10	0.1°	0.0°
C10	C11	C12	H11	180.0°	179.9°
H10	C10	C11	C12	179.9°	179.9°
H10	C10	C11	H11	0.1°	0.0°
S1	C13	N1	C14	175.1°	174.7°
S1	C13	N1	C15	4.0°	5.3°
C13	N1	C14	C15	179.1°	180.0°
C13	N1	C14	H141	180.0°	5.1°
C13	N1	C14	H142	54.7°	114.9°
C13	N1	C14	H143	54.7°	125.1°
C13	N1	C15	C16	73.4°	90.0°
C13	N1	C15	H151	51.9°	150.0°
C13	N1	C15	H152	161.4°	30.0°
N1	C14	H141	H142	125.3°	120.0°
N1	C14	H141	H143	125.3°	120.0°
N1	C14	H142	H143	114.2°	120.0°
C14	N1	C15	C16	107.5°	90.0°
C14	N1	C15	H151	127.2°	30.0°
C14	N1	C15	H152	17.7°	149.9°
C15	N1	C14	H141	0.9°	175.0°
C15	N1	C14	H142	124.4°	65.0°
C15	N1	C14	H143	126.1°	55.0°
N1	C15	C16	H151	125.2°	120.0°
N1	C15	C16	H152	125.2°	120.0°
N1	C15	H151	H152	117.3°	120.0°
N1	C15	C16	O2	168.8°	0.1°
N1	C15	C16	O3	11.5°	180.0°
H141	C14	H142	H143	114.1°	120.0°
C16	C15	H151	H152	117.4°	120.0°
C15	C16	O2	O3	179.7°	179.9°
C15	C16	O3	HO3	180.0°	180.0°
H151	C15	C16	O2	43.6°	119.9°
H151	C15	C16	O3	136.7°	60.0°
H152	C15	C16	O2	66.0°	120.1°
H152	C15	C16	O3	113.7°	60.0°
O2	C16	O3	HO3	0.3°	0.1°

Definition date:	1999-07-08
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	1AE4