ACJ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O3	C11	doub	1.21Å	1.25Å
C11	O2	sing	1.35Å	1.26Å
C11	C10	sing	1.48Å	1.50Å
O2	H2	sing	0.97Å	0.95Å
C9	C8	sing	1.38Å	1.40Å	Aromatic
C9	C10	doub	1.40Å	1.39Å	Aromatic
C9	H9	sing	1.08Å	1.08Å
C14	N1	sing	1.48Å	1.36Å
C14	C13	doub	1.38Å	1.40Å	Aromatic
C14	C10	sing	1.40Å	1.50Å	Aromatic
C8	C12	doub	1.39Å	1.40Å	Aromatic
C8	O1	sing	1.36Å	1.37Å
N1	O5	sing	1.22Å	1.39Å
N1	O4	doub	1.22Å	1.39Å
C13	C12	sing	1.38Å	1.40Å	Aromatic
C13	H13	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
O1	C7	sing	1.36Å	1.38Å
C7	C6	doub	1.39Å	1.40Å	Aromatic
C7	C4	sing	1.39Å	1.49Å	Aromatic
C6	C5	sing	1.38Å	1.40Å	Aromatic
C6	H6	sing	1.08Å	1.08Å
C4	CL1	sing	1.74Å	1.79Å
C4	C3	doub	1.38Å	1.39Å	Aromatic
C5	C2	doub	1.38Å	1.40Å	Aromatic
C5	H5	sing	1.08Å	1.08Å
C2	C3	sing	1.38Å	1.40Å	Aromatic
C2	C1	sing	1.51Å	1.50Å
C3	H3	sing	1.08Å	1.08Å
C1	F1	sing	1.40Å	1.32Å
C1	F2	sing	1.40Å	1.33Å
C1	F3	sing	1.40Å	1.32Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O3	C11	O2	121.8°	120.0°
O3	C11	C10	119.2°	120.0°
O2	C11	C10	118.9°	120.0°
C11	O2	H2	109.5°	120.0°
C11	C10	C9	117.4°	120.1°
C11	C10	C14	124.5°	120.1°
C8	C9	C10	121.2°	119.7°
C8	C9	H9	119.4°	120.1°
C9	C8	C12	121.0°	120.1°
C9	C8	O1	119.0°	120.0°
C10	C9	H9	119.4°	120.2°
C9	C10	C14	118.0°	119.8°
N1	C14	C13	119.0°	120.0°
N1	C14	C10	122.4°	120.0°
C14	N1	O5	121.7°	120.0°
C14	N1	O4	119.3°	120.0°
C13	C14	C10	118.5°	120.0°
C14	C13	C12	120.7°	120.2°
C14	C13	H13	119.6°	120.0°
C12	C8	O1	120.0°	119.9°
C8	C12	C13	120.5°	120.2°
C8	C12	H12	119.8°	119.9°
C8	O1	C7	121.3°	106.8°
O5	N1	O4	119.0°	120.0°
C12	C13	H13	119.6°	119.8°
C13	C12	H12	119.8°	119.9°
O1	C7	C6	122.4°	120.1°
O1	C7	C4	118.6°	120.0°
C6	C7	C4	119.1°	119.9°
C7	C6	C5	119.2°	120.0°
C7	C6	H6	120.4°	120.0°
C7	C4	CL1	118.1°	120.1°
C7	C4	C3	119.9°	119.9°
C5	C6	H6	120.4°	120.0°
C6	C5	C2	121.7°	120.1°
C6	C5	H5	119.1°	120.0°
CL1	C4	C3	122.0°	120.1°
C4	C3	C2	119.2°	120.1°
C4	C3	H3	120.4°	120.0°
C2	C5	H5	119.2°	119.9°
C5	C2	C3	121.0°	120.1°
C5	C2	C1	119.5°	119.9°
C3	C2	C1	119.5°	120.0°
C2	C3	H3	120.4°	120.0°
C2	C1	F1	109.6°	109.5°
C2	C1	F2	109.9°	109.4°
C2	C1	F3	110.1°	109.4°
F1	C1	F2	109.5°	109.5°
F1	C1	F3	108.2°	109.5°
F2	C1	F3	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O3	C11	O2	C10	178.8°	179.9°
O3	C11	O2	H2	0.0°	0.1°
O3	C11	C10	C9	110.8°	125.2°
O3	C11	C10	C14	69.2°	55.0°
O2	C11	C10	C9	68.1°	54.7°
O2	C11	C10	C14	111.9°	125.1°
C10	C11	O2	H2	178.8°	180.0°
C11	C10	C9	C8	179.6°	180.0°
C11	C10	C9	C14	180.0°	179.8°
C11	C10	C9	H9	0.4°	0.0°
C11	C10	C14	N1	0.1°	0.2°
C11	C10	C14	C13	180.0°	179.7°
C8	C9	C10	H9	180.0°	180.0°
C8	C9	C10	C14	0.4°	0.2°
C9	C8	C12	O1	179.2°	180.0°
C9	C8	C12	C13	0.1°	0.0°
C9	C8	C12	H12	179.9°	179.9°
C9	C8	O1	C7	16.1°	98.2°
C9	C10	C14	N1	179.9°	180.0°
C9	C10	C14	C13	0.0°	0.5°
C10	C9	C8	C12	0.5°	0.0°
C10	C9	C8	O1	179.7°	180.0°
H9	C9	C10	C14	179.6°	179.8°
H9	C9	C8	C12	179.5°	180.0°
H9	C9	C8	O1	0.3°	0.0°
N1	C14	C13	C10	179.9°	179.5°
C14	N1	O5	O4	179.8°	180.0°
N1	C14	C13	C12	179.7°	180.0°
N1	C14	C13	H13	0.3°	0.2°
C14	C13	C12	C8	0.4°	0.3°
C13	C14	N1	O5	179.9°	6.6°
C13	C14	N1	O4	0.2°	173.4°
C14	C13	C12	H13	180.0°	179.8°
C14	C13	C12	H12	179.6°	179.7°
C10	C14	N1	O5	0.2°	172.8°
C10	C14	N1	O4	179.9°	7.1°
C10	C14	C13	C12	0.4°	0.5°
C10	C14	C13	H13	179.6°	179.7°
C8	C12	C13	H12	180.0°	179.9°
C8	C12	C13	H13	179.6°	180.0°
C12	C8	O1	C7	164.7°	81.8°
O1	C8	C12	C13	179.3°	180.0°
O1	C8	C12	H12	0.7°	0.1°
C8	O1	C7	C6	86.4°	5.8°
C8	O1	C7	C4	94.2°	174.5°
H13	C13	C12	H12	0.3°	0.1°
O1	C7	C6	C4	179.4°	179.7°
O1	C7	C6	C5	179.8°	180.0°
O1	C7	C6	H6	0.2°	0.0°
O1	C7	C4	CL1	0.2°	0.3°
O1	C7	C4	C3	179.4°	179.7°
C7	C6	C5	H6	180.0°	180.0°
C6	C7	C4	CL1	179.6°	180.0°
C6	C7	C4	C3	0.0°	0.5°
C7	C6	C5	C2	0.5°	0.0°
C7	C6	C5	H5	179.4°	180.0°
C4	C7	C6	C5	0.4°	0.2°
C4	C7	C6	H6	179.6°	179.8°
C7	C4	CL1	C3	179.6°	179.4°
C7	C4	C3	C2	0.2°	0.6°
C7	C4	C3	H3	179.8°	179.7°
C6	C5	C2	H5	180.0°	180.0°
C6	C5	C2	C3	0.3°	0.0°
C6	C5	C2	C1	179.6°	180.0°
H6	C6	C5	C2	179.5°	180.0°
H6	C6	C5	H5	0.6°	0.1°
CL1	C4	C3	C2	179.8°	180.0°
CL1	C4	C3	H3	0.2°	0.3°
C4	C3	C2	C5	0.0°	0.3°
C4	C3	C2	H3	180.0°	179.8°
C4	C3	C2	C1	179.2°	179.7°
C5	C2	C3	C1	179.3°	180.0°
C5	C2	C3	H3	180.0°	179.9°
C5	C2	C1	F1	152.8°	90.0°
C5	C2	C1	F2	32.3°	150.0°
C5	C2	C1	F3	88.4°	30.0°
H5	C5	C2	C3	179.6°	180.0°
H5	C5	C2	C1	0.4°	0.0°
C3	C2	C1	F1	26.5°	90.0°
C3	C2	C1	F2	146.9°	30.0°
C3	C2	C1	F3	92.4°	150.0°
C1	C2	C3	H3	0.8°	0.1°
C2	C1	F1	F2	120.6°	120.0°
C2	C1	F1	F3	120.0°	120.0°
C2	C1	F2	F3	121.0°	119.9°
F1	C1	F2	F3	118.5°	120.0°

Definition date:	2006-06-12
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	2IVD