DJL

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.38Å	1.38Å	Aromatic
C1	C6	sing	1.38Å	1.39Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
C2	C3	sing	1.38Å	1.38Å	Aromatic
C2	H2	sing	1.08Å	1.08Å
C3	C4	doub	1.38Å	1.38Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
C4	C5	sing	1.39Å	1.39Å	Aromatic
C4	H4	sing	1.08Å	1.08Å
C5	C6	doub	1.39Å	1.39Å	Aromatic
C5	O7	sing	1.36Å	1.39Å
C6	H6	sing	1.08Å	1.08Å
O7	C8	sing	1.36Å	1.39Å
C8	C9	doub	1.39Å	1.40Å	Aromatic
C8	C13	sing	1.39Å	1.38Å	Aromatic
C9	C10	sing	1.38Å	1.38Å	Aromatic
C9	CL1	sing	1.74Å	1.73Å
C10	C11	doub	1.38Å	1.39Å	Aromatic
C10	H10	sing	1.08Å	1.08Å
C11	C12	sing	1.38Å	1.39Å	Aromatic
C11	H11	sing	1.08Å	1.08Å
C12	C13	doub	1.38Å	1.41Å	Aromatic
C12	C30	sing	1.51Å	1.52Å
C13	F23	sing	1.35Å	1.34Å
N20	C30	sing	1.47Å	1.49Å
N20	HN20	sing	1.01Å	1.00Å
N20	HN2A	sing	1.01Å	1.00Å
N20	HN2B	sing	1.01Å	1.00Å
C22	C23	sing	1.53Å	1.48Å
C22	H22	sing	1.09Å	1.10Å
C22	H22A	sing	1.09Å	1.10Å
C22	H22B	sing	1.09Å	1.10Å
C23	C30	sing	1.53Å	1.53Å
C23	H23	sing	1.09Å	1.10Å
C23	H23A	sing	1.09Å	1.10Å
C30	H30	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	120.2°	120.0°
C2	C1	H1	119.9°	120.0°
C1	C2	C3	120.2°	120.1°
C1	C2	H2	119.9°	119.9°
C6	C1	H1	119.9°	120.0°
C1	C6	C5	119.8°	119.9°
C1	C6	H6	120.1°	120.0°
C3	C2	H2	119.9°	119.9°
C2	C3	C4	120.0°	120.1°
C2	C3	H3	120.0°	120.0°
C4	C3	H3	120.0°	119.9°
C3	C4	C5	120.0°	119.9°
C3	C4	H4	120.0°	120.1°
C5	C4	H4	120.0°	120.0°
C4	C5	C6	119.8°	119.9°
C4	C5	O7	113.5°	120.1°
C6	C5	O7	126.6°	120.0°
C5	C6	H6	120.1°	120.1°
C5	O7	C8	121.8°	118.0°
O7	C8	C9	123.7°	120.1°
O7	C8	C13	118.2°	120.0°
C9	C8	C13	118.1°	119.9°
C8	C9	C10	121.0°	119.9°
C8	C9	CL1	120.7°	120.0°
C8	C13	C12	122.2°	119.9°
C8	C13	F23	118.2°	120.1°
C10	C9	CL1	118.4°	120.1°
C9	C10	C11	120.3°	120.1°
C9	C10	H10	119.8°	119.9°
C11	C10	H10	119.9°	120.0°
C10	C11	C12	120.6°	120.1°
C10	C11	H11	119.7°	120.0°
C12	C11	H11	119.7°	119.9°
C11	C12	C13	117.8°	120.0°
C11	C12	C30	119.8°	120.0°
C13	C12	C30	122.4°	120.0°
C12	C13	F23	119.6°	120.0°
C12	C30	N20	111.6°	109.5°
C12	C30	C23	114.0°	109.4°
C12	C30	H30	107.5°	109.5°
C30	N20	HN20	109.5°	109.4°
C30	N20	HN2A	109.5°	109.5°
C30	N20	HN2B	109.5°	109.4°
N20	C30	C23	108.0°	109.5°
N20	C30	H30	107.9°	109.5°
HN20	N20	HN2A	109.5°	109.5°
HN20	N20	HN2B	109.5°	109.4°
HN2A	N20	HN2B	109.5°	109.5°
C23	C22	H22	109.5°	109.5°
C23	C22	H22A	109.5°	109.5°
C23	C22	H22B	109.5°	109.5°
C22	C23	C30	113.6°	109.5°
C22	C23	H23	108.4°	109.4°
C22	C23	H23A	108.4°	109.4°
H22	C22	H22A	109.5°	109.5°
H22	C22	H22B	109.5°	109.5°
H22A	C22	H22B	109.5°	109.5°
C30	C23	H23	108.4°	109.5°
C30	C23	H23A	108.4°	109.5°
C23	C30	H30	107.5°	109.5°
H23	C23	H23A	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	H1	180.0°	179.7°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	C4	0.1°	0.0°
C1	C2	C3	H3	179.9°	180.0°
C2	C1	C6	C5	0.1°	0.0°
C2	C1	C6	H6	180.0°	179.9°
C6	C1	C2	C3	0.1°	0.1°
C6	C1	C2	H2	179.9°	180.0°
C1	C6	C5	C4	0.0°	0.0°
C1	C6	C5	H6	180.0°	179.9°
C1	C6	C5	O7	180.0°	180.0°
H1	C1	C2	C3	179.9°	179.7°
H1	C1	C2	H2	0.1°	0.3°
H1	C1	C6	C5	179.9°	179.7°
H1	C1	C6	H6	0.1°	0.3°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	C5	0.0°	0.0°
C2	C3	C4	H4	180.0°	180.0°
H2	C2	C3	C4	179.9°	180.0°
H2	C2	C3	H3	0.1°	0.0°
C3	C4	C5	H4	180.0°	180.0°
C3	C4	C5	C6	0.0°	0.0°
C3	C4	C5	O7	180.0°	180.0°
H3	C3	C4	C5	180.0°	180.0°
H3	C3	C4	H4	0.0°	0.0°
C4	C5	C6	O7	180.0°	179.9°
C4	C5	C6	H6	180.0°	180.0°
C4	C5	O7	C8	176.4°	180.0°
H4	C4	C5	C6	180.0°	179.9°
H4	C4	C5	O7	0.0°	0.0°
C6	C5	O7	C8	3.6°	0.0°
O7	C5	C6	H6	0.0°	0.1°
C5	O7	C8	C9	71.6°	90.0°
C5	O7	C8	C13	108.4°	90.3°
O7	C8	C9	C13	180.0°	179.7°
O7	C8	C9	C10	180.0°	180.0°
O7	C8	C9	CL1	0.0°	0.1°
O7	C8	C13	C12	180.0°	179.7°
O7	C8	C13	F23	0.0°	0.1°
C8	C9	C10	CL1	180.0°	180.0°
C8	C9	C10	C11	0.0°	0.0°
C8	C9	C10	H10	180.0°	179.9°
C9	C8	C13	C12	0.0°	0.6°
C9	C8	C13	F23	180.0°	179.8°
C13	C8	C9	C10	0.0°	0.3°
C13	C8	C9	CL1	180.0°	179.7°
C8	C13	C12	C11	0.0°	0.6°
C8	C13	C12	F23	180.0°	179.6°
C8	C13	C12	C30	180.0°	179.7°
C9	C10	C11	H10	180.0°	180.0°
C9	C10	C11	C12	0.0°	0.0°
C9	C10	C11	H11	179.9°	180.0°
CL1	C9	C10	C11	180.0°	180.0°
CL1	C9	C10	H10	0.0°	0.0°
C10	C11	C12	H11	180.0°	180.0°
C10	C11	C12	C13	0.0°	0.3°
C10	C11	C12	C30	180.0°	180.0°
H10	C10	C11	C12	180.0°	180.0°
H10	C10	C11	H11	0.1°	0.0°
C11	C12	C13	C30	180.0°	179.7°
C11	C12	C13	F23	180.0°	179.8°
C11	C12	C30	N20	136.3°	24.9°
C11	C12	C30	C23	101.0°	95.0°
C11	C12	C30	H30	18.1°	145.0°
H11	C11	C12	C13	179.9°	179.8°
H11	C11	C12	C30	0.0°	0.1°
C13	C12	C30	N20	43.7°	154.7°
C13	C12	C30	C23	79.1°	85.3°
C13	C12	C30	H30	161.9°	34.7°
C30	C12	C13	F23	0.0°	0.1°
C12	C30	N20	C23	126.1°	119.9°
C12	C30	N20	H30	117.9°	120.0°
C12	C30	N20	HN20	180.0°	180.0°
C12	C30	N20	HN2A	60.0°	60.0°
C12	C30	N20	HN2B	60.0°	60.1°
C12	C30	C23	C22	59.0°	175.0°
C12	C30	C23	H30	119.1°	120.0°
C12	C30	C23	H23	179.6°	65.0°
C12	C30	C23	H23A	61.6°	55.1°
C30	N20	HN20	HN2A	120.0°	120.0°
C30	N20	HN20	HN2B	120.0°	119.9°
C30	N20	HN2A	HN2B	120.0°	120.0°
N20	C30	C23	C22	176.3°	65.0°
N20	C30	C23	H30	116.2°	120.0°
N20	C30	C23	H23	55.7°	54.9°
N20	C30	C23	H23A	63.1°	175.0°
HN20	N20	HN2A	HN2B	120.0°	120.0°
HN20	N20	C30	C23	53.9°	60.1°
HN20	N20	C30	H30	62.1°	60.0°
HN2A	N20	C30	C23	66.2°	60.0°
HN2A	N20	C30	H30	177.9°	180.0°
HN2B	N20	C30	C23	173.8°	180.0°
HN2B	N20	C30	H30	57.9°	60.0°
C23	C22	H22	H22A	120.0°	120.0°
C23	C22	H22	H22B	120.0°	120.0°
C23	C22	H22A	H22B	120.0°	120.0°
C22	C23	C30	H23	120.6°	120.0°
C22	C23	C30	H23A	120.6°	120.0°
C22	C23	H23	H23A	118.1°	119.9°
C22	C23	C30	H30	60.1°	55.0°
H22	C22	H22A	H22B	120.0°	120.0°
H22	C22	C23	C30	180.0°	60.0°
H22	C22	C23	H23	59.4°	60.0°
H22	C22	C23	H23A	59.3°	180.0°
H22A	C22	C23	C30	60.0°	60.0°
H22A	C22	C23	H23	60.6°	180.0°
H22A	C22	C23	H23A	179.3°	60.0°
H22B	C22	C23	C30	60.0°	180.0°
H22B	C22	C23	H23	179.4°	60.0°
H22B	C22	C23	H23A	60.7°	60.0°
C30	C23	H23	H23A	118.1°	120.1°
H23	C23	C30	H30	60.5°	175.0°
H23A	C23	C30	H30	179.3°	65.0°

Release date:	2012-09-28
Definition date:	2012-08-16
Last modified:	2012-09-28
Release status:	REL
Processing site:	EBI