PW1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C6	C5	sing	1.38Å	1.38Å	Aromatic
C6	C7	doub	1.38Å	1.39Å	Aromatic
C5	C4	doub	1.38Å	1.37Å	Aromatic
C4	F	sing	1.35Å	1.35Å
C4	C3	sing	1.39Å	1.38Å	Aromatic
C3	C8	doub	1.39Å	1.39Å	Aromatic
C3	O12	sing	1.36Å	1.39Å
C8	C7	sing	1.38Å	1.39Å	Aromatic
C8	F2	sing	1.35Å	1.35Å
C7	C2	sing	1.51Å	1.51Å
C2	N3	sing	1.47Å	1.48Å
C9	C10	doub	1.38Å	1.38Å	Aromatic
C9	C14	sing	1.38Å	1.38Å	Aromatic
C10	C11	sing	1.39Å	1.39Å	Aromatic
C11	C12	doub	1.39Å	1.38Å	Aromatic
C11	O12	sing	1.36Å	1.39Å
C12	C13	sing	1.38Å	1.38Å	Aromatic
C13	C14	doub	1.38Å	1.38Å	Aromatic
C2	H21	sing	1.09Å	1.10Å
C2	H22	sing	1.09Å	1.10Å
N3	H31	sing	1.01Å	1.00Å
N3	H32	sing	1.01Å	1.00Å
N3	H33	sing	1.01Å	1.00Å
C6	H6	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C5	C6	C7	120.6°	120.1°
C6	C5	C4	119.5°	120.1°
C5	C6	H6	119.7°	119.9°
C6	C5	H5	120.2°	120.0°
C6	C7	C8	118.4°	120.1°
C6	C7	C2	118.6°	119.9°
C7	C6	H6	119.7°	119.9°
C5	C4	F	119.4°	120.1°
C5	C4	C3	121.9°	119.9°
C4	C5	H5	120.3°	119.9°
F	C4	C3	118.7°	120.0°
C4	C3	C8	118.1°	119.8°
C4	C3	O12	119.8°	120.1°
C8	C3	O12	122.1°	120.1°
C3	C8	C7	121.5°	120.0°
C3	C8	F2	118.5°	120.0°
C3	O12	C11	120.2°	118.0°
C7	C8	F2	120.0°	120.0°
C8	C7	C2	123.0°	120.0°
C7	C2	N3	114.1°	109.5°
C7	C2	H21	108.3°	109.5°
C7	C2	H22	108.3°	109.5°
N3	C2	H21	108.3°	109.5°
N3	C2	H22	108.3°	109.5°
C2	N3	H31	109.5°	109.5°
C2	N3	H32	109.5°	109.5°
C2	N3	H33	109.5°	109.4°
C10	C9	C14	120.2°	120.1°
C9	C10	C11	119.8°	120.0°
C10	C9	H9	119.9°	120.0°
C9	C10	H10	120.1°	120.0°
C9	C14	C13	120.2°	120.1°
C14	C9	H9	119.9°	120.0°
C9	C14	H14	119.9°	120.0°
C10	C11	C12	119.8°	119.9°
C10	C11	O12	126.7°	120.1°
C11	C10	H10	120.1°	120.0°
C12	C11	O12	113.4°	120.1°
C11	C12	C13	120.1°	119.9°
C11	C12	H12	120.0°	120.0°
C12	C13	C14	119.9°	120.1°
C13	C12	H12	120.0°	120.1°
C12	C13	H13	120.1°	119.9°
C14	C13	H13	120.0°	120.0°
C13	C14	H14	119.9°	119.9°
H21	C2	H22	109.5°	109.5°
H31	N3	H32	109.4°	109.5°
H31	N3	H33	109.5°	109.5°
H32	N3	H33	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C5	C6	C7	H6	180.0°	179.8°
C6	C5	C4	H5	180.0°	180.0°
C6	C5	C4	F	180.0°	179.9°
C6	C5	C4	C3	0.1°	0.0°
C5	C6	C7	C8	0.1°	0.0°
C5	C6	C7	C2	180.0°	180.0°
C7	C6	C5	C4	0.0°	0.1°
C6	C7	C8	C3	0.1°	0.0°
C6	C7	C8	C2	179.9°	180.0°
C6	C7	C8	F2	180.0°	180.0°
C6	C7	C2	N3	118.2°	100.0°
C6	C7	C2	H21	121.1°	20.0°
C6	C7	C2	H22	2.4°	140.0°
C7	C6	C5	H5	180.0°	180.0°
C5	C4	F	C3	179.9°	180.0°
C5	C4	C3	C8	0.1°	0.0°
C5	C4	C3	O12	180.0°	179.9°
C4	C5	C6	H6	180.0°	179.7°
F	C4	C3	C8	180.0°	180.0°
F	C4	C3	O12	0.0°	0.1°
F	C4	C5	H5	0.0°	0.0°
C4	C3	C8	O12	180.0°	179.9°
C4	C3	C8	C7	0.0°	0.1°
C4	C3	C8	F2	180.0°	180.0°
C4	C3	O12	C11	101.4°	90.1°
C3	C4	C5	H5	179.9°	180.0°
C3	C8	C7	F2	179.9°	180.0°
C3	C8	C7	C2	180.0°	179.9°
C8	C3	O12	C11	78.5°	90.0°
O12	C3	C8	C7	179.9°	180.0°
O12	C3	C8	F2	0.0°	0.0°
C3	O12	C11	C10	7.0°	0.0°
C3	O12	C11	C12	173.0°	180.0°
C8	C7	C2	N3	61.7°	80.0°
C8	C7	C2	H21	59.0°	160.0°
C8	C7	C2	H22	177.6°	40.0°
C8	C7	C6	H6	179.9°	179.8°
F2	C8	C7	C2	0.0°	0.0°
C7	C2	N3	H21	120.6°	120.0°
C7	C2	N3	H22	120.7°	120.0°
C7	C2	H21	H22	117.9°	120.0°
C7	C2	N3	H31	180.0°	60.0°
C7	C2	N3	H32	60.0°	60.0°
C7	C2	N3	H33	60.0°	180.0°
C2	C7	C6	H6	0.0°	0.2°
N3	C2	H21	H22	117.9°	120.0°
C2	N3	H31	H32	120.0°	120.0°
C2	N3	H31	H33	120.0°	119.9°
C2	N3	H32	H33	120.0°	119.9°
C10	C9	C14	H9	180.0°	180.0°
C9	C10	C11	H10	180.0°	179.9°
C9	C10	C11	C12	0.0°	0.0°
C9	C10	C11	O12	180.0°	180.0°
C10	C9	C14	C13	0.0°	0.0°
C10	C9	C14	H14	180.0°	179.7°
C14	C9	C10	C11	0.0°	0.0°
C9	C14	C13	C12	0.0°	0.0°
C9	C14	C13	H14	180.0°	179.7°
C9	C14	C13	H13	180.0°	179.7°
C14	C9	C10	H10	180.0°	179.9°
C10	C11	C12	O12	180.0°	180.0°
C10	C11	C12	C13	0.0°	0.0°
C10	C11	C12	H12	180.0°	180.0°
C11	C10	C9	H9	180.0°	179.9°
C11	C12	C13	H12	180.0°	180.0°
C11	C12	C13	C14	0.0°	0.0°
C11	C12	C13	H13	180.0°	179.7°
C12	C11	C10	H10	180.0°	179.9°
O12	C11	C12	C13	180.0°	180.0°
O12	C11	C12	H12	0.0°	0.0°
O12	C11	C10	H10	0.0°	0.0°
C12	C13	C14	H13	180.0°	179.7°
C12	C13	C14	H14	180.0°	179.7°
C14	C13	C12	H12	180.0°	180.0°
C13	C14	C9	H9	180.0°	180.0°
H21	C2	N3	H31	59.4°	180.0°
H21	C2	N3	H32	179.4°	60.0°
H21	C2	N3	H33	60.7°	60.0°
H22	C2	N3	H31	59.3°	60.0°
H22	C2	N3	H32	60.7°	180.0°
H22	C2	N3	H33	179.3°	60.0°
H31	N3	H32	H33	120.0°	120.0°
H6	C6	C5	H5	0.0°	0.2°
H12	C12	C13	H13	0.0°	0.3°
H13	C13	C14	H14	0.0°	0.0°
H9	C9	C10	H10	0.0°	0.0°
H9	C9	C14	H14	0.0°	0.3°

Release date:	2012-09-28
Definition date:	2012-08-16
Last modified:	2014-09-05
Release status:	REL
Processing site:	EBI
Derived from:	4B76