EPJ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.55Å	1.52Å
C1	C6	sing	1.56Å	1.52Å
C1	C7	sing	1.51Å	1.50Å
C1	H1	sing	1.09Å	1.10Å
C2	C3	sing	1.56Å	1.52Å
C2	H2C1	sing	1.09Å	1.10Å
C2	H2C2	sing	1.09Å	1.10Å
C3	C4	sing	1.56Å	1.52Å
C3	N1	sing	1.51Å	1.44Å
C3	H3	sing	1.09Å	1.10Å
C4	C5	sing	1.55Å	1.52Å
C4	H4C1	sing	1.09Å	1.10Å
C4	H4C2	sing	1.09Å	1.10Å
C5	C6	sing	1.58Å	1.52Å
C5	H5C1	sing	1.09Å	1.10Å
C5	H5C2	sing	1.09Å	1.10Å
C6	N1	sing	1.51Å	1.44Å
C6	H6	sing	1.09Å	1.10Å
N1	HA	sing	1.01Å	1.02Å
C7	C8	doub	1.39Å	1.42Å	Aromatic
C7	C11	sing	1.38Å	1.42Å	Aromatic
C8	C9	sing	1.39Å	1.42Å	Aromatic
C8	H8	sing	1.08Å	1.06Å
C9	C10	doub	1.38Å	1.42Å	Aromatic
C9	H9	sing	1.08Å	1.06Å
C10	CL	sing	1.74Å	1.72Å
C10	N2	sing	1.32Å	1.36Å	Aromatic
N2	C11	doub	1.32Å	1.36Å	Aromatic
C11	H11	sing	1.08Å	1.06Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	101.4°	103.7°
C2	C1	C7	111.8°	110.7°
C2	C1	H1	113.5°	110.6°
C1	C2	C3	101.6°	103.5°
C1	C2	H2C1	111.4°	110.7°
C1	C2	H2C2	114.0°	110.6°
C6	C1	C7	110.4°	110.7°
C6	C1	H1	114.8°	110.6°
C1	C6	C5	107.9°	104.5°
C1	C6	N1	102.9°	100.8°
C1	C6	H6	112.6°	116.4°
C7	C1	H1	105.1°	110.5°
C1	C7	C8	121.7°	120.4°
C1	C7	C11	120.5°	120.4°
C3	C2	H2C1	111.4°	110.6°
C3	C2	H2C2	114.0°	110.6°
C2	C3	C4	108.3°	105.0°
C2	C3	N1	102.7°	101.0°
C2	C3	H3	112.4°	115.6°
H2C1	C2	H2C2	104.7°	110.6°
C4	C3	N1	102.7°	101.8°
C4	C3	H3	112.5°	115.5°
C3	C4	C5	101.6°	103.5°
C3	C4	H4C1	111.4°	110.6°
C3	C4	H4C2	114.0°	110.6°
N1	C3	H3	117.3°	115.9°
C3	N1	C6	95.8°	98.2°
C3	N1	HA	109.5°	107.3°
C5	C4	H4C1	111.4°	110.6°
C5	C4	H4C2	114.0°	110.7°
C4	C5	C6	101.5°	103.4°
C4	C5	H5C1	111.4°	110.6°
C4	C5	H5C2	114.0°	110.6°
H4C1	C4	H4C2	104.7°	110.6°
C6	C5	H5C1	111.4°	110.9°
C6	C5	H5C2	114.1°	110.4°
C5	C6	N1	103.0°	100.8°
C5	C6	H6	112.6°	115.6°
H5C1	C5	H5C2	104.6°	110.7°
N1	C6	H6	116.9°	116.4°
C6	N1	HA	109.5°	106.7°
C8	C7	C11	117.8°	119.2°
C7	C8	C9	118.3°	118.4°
C7	C8	H8	120.9°	120.9°
C7	C11	N2	124.2°	120.8°
C7	C11	H11	117.9°	119.6°
C9	C8	H8	120.8°	120.7°
C8	C9	C10	119.8°	119.2°
C8	C9	H9	120.1°	120.4°
C10	C9	H9	120.1°	120.4°
C9	C10	CL	118.5°	119.7°
C9	C10	N2	122.0°	120.7°
CL	C10	N2	119.5°	119.6°
C10	N2	C11	117.9°	121.7°
N2	C11	H11	117.9°	119.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	C7	118.6°	118.7°
C2	C1	C6	H1	122.8°	118.5°
C2	C1	C7	H1	123.6°	122.8°
C1	C2	C3	H2C1	118.7°	118.6°
C1	C2	C3	H2C2	123.1°	118.5°
C1	C2	H2C1	H2C2	123.7°	123.0°
C1	C2	C3	C4	73.3°	72.5°
C1	C2	C3	N1	34.8°	33.0°
C1	C2	C3	H3	161.8°	158.9°
C2	C1	C6	C5	74.0°	71.2°
C2	C1	C6	N1	34.4°	33.1°
C2	C1	C6	H6	161.2°	160.0°
C2	C1	C7	C8	146.9°	39.9°
C2	C1	C7	C11	33.3°	140.2°
C6	C1	C7	H1	124.3°	122.8°
C6	C1	C2	C3	0.3°	0.1°
C6	C1	C2	H2C1	119.0°	118.4°
C6	C1	C2	H2C2	122.8°	118.6°
C1	C6	N1	C3	56.1°	54.0°
C1	C6	C5	C4	74.2°	71.8°
C1	C6	C5	N1	108.4°	104.3°
C1	C6	C5	H6	124.9°	129.3°
C1	C6	C5	H5C1	167.1°	46.8°
C1	C6	C5	H5C2	48.9°	169.9°
C1	C6	N1	H6	124.0°	126.9°
C1	C6	N1	HA	57.0°	57.0°
C6	C1	C7	C8	101.0°	74.4°
C6	C1	C7	C11	78.8°	105.5°
C7	C1	C2	C3	117.9°	118.5°
C7	C1	C2	H2C1	123.4°	122.9°
C7	C1	C2	H2C2	5.2°	0.1°
C7	C1	C6	C5	167.4°	170.2°
C7	C1	C6	N1	84.2°	85.6°
C7	C1	C6	H6	42.5°	41.3°
C1	C7	C8	C11	179.8°	179.9°
C1	C7	C8	C9	179.9°	179.9°
C1	C7	C8	H8	0.1°	0.1°
C1	C7	C11	N2	179.9°	179.8°
C1	C7	C11	H11	0.1°	0.1°
H1	C1	C2	C3	123.4°	118.7°
H1	C1	C2	H2C1	4.7°	0.1°
H1	C1	C2	H2C2	113.5°	122.9°
H1	C1	C6	C5	48.9°	47.4°
H1	C1	C6	N1	157.3°	151.6°
H1	C1	C6	H6	76.0°	81.5°
H1	C1	C7	C8	23.3°	162.7°
H1	C1	C7	C11	156.9°	17.3°
C3	C2	H2C1	H2C2	123.6°	122.9°
C2	C3	C4	N1	108.1°	104.9°
C2	C3	C4	H3	124.9°	128.6°
C2	C3	N1	H3	123.8°	125.8°
C2	C3	C4	C5	73.1°	71.7°
C2	C3	C4	H4C1	45.6°	46.8°
C2	C3	C4	H4C2	163.8°	169.7°
C2	C3	N1	C6	56.2°	54.0°
C2	C3	N1	HA	56.9°	56.5°
H2C1	C2	C3	C4	45.4°	46.1°
H2C1	C2	C3	N1	153.6°	151.6°
H2C1	C2	C3	H3	79.4°	82.5°
H2C2	C2	C3	C4	163.6°	169.0°
H2C2	C2	C3	N1	88.3°	85.6°
H2C2	C2	C3	H3	38.7°	40.4°
C4	C3	N1	H3	123.8°	126.2°
C3	C4	C5	H4C1	118.7°	118.5°
C3	C4	C5	H4C2	123.1°	118.6°
C3	C4	H4C1	H4C2	123.7°	122.9°
C3	C4	C5	C6	0.5°	0.3°
C3	C4	C5	H5C1	119.2°	118.5°
C3	C4	C5	H5C2	122.6°	118.5°
C4	C3	N1	C6	56.2°	54.1°
C4	C3	N1	HA	169.3°	164.5°
N1	C3	C4	C5	35.0°	33.2°
N1	C3	C4	H4C1	153.7°	151.8°
N1	C3	C4	H4C2	88.1°	85.3°
C3	N1	C6	C5	56.0°	53.2°
C3	N1	C6	HA	113.1°	111.0°
C3	N1	C6	H6	180.0°	179.1°
H3	C3	C4	C5	162.0°	159.7°
H3	C3	C4	H4C1	79.3°	81.8°
H3	C3	C4	H4C2	38.9°	41.1°
H3	C3	N1	C6	180.0°	179.7°
H3	C3	N1	HA	66.9°	69.3°
C5	C4	H4C1	H4C2	123.7°	123.0°
C4	C5	C6	H5C1	118.7°	118.6°
C4	C5	C6	H5C2	123.1°	118.3°
C4	C5	H5C1	H5C2	123.7°	122.9°
C4	C5	C6	N1	34.2°	32.5°
C4	C5	C6	H6	161.0°	158.9°
H4C1	C4	C5	C6	119.2°	118.8°
H4C1	C4	C5	H5C1	122.1°	0.0°
H4C1	C4	C5	H5C2	3.9°	123.0°
H4C2	C4	C5	C6	122.6°	118.3°
H4C2	C4	C5	H5C1	3.9°	122.9°
H4C2	C4	C5	H5C2	114.3°	0.1°
C6	C5	H5C1	H5C2	123.7°	122.9°
C5	C6	N1	H6	124.0°	125.8°
C5	C6	N1	HA	169.0°	164.2°
H5C1	C5	C6	N1	84.5°	151.1°
H5C1	C5	C6	H6	42.3°	82.5°
H5C2	C5	C6	N1	157.3°	85.8°
H5C2	C5	C6	H6	75.9°	40.5°
H6	C6	N1	HA	67.0°	70.0°
C7	C8	C9	H8	180.0°	179.8°
C7	C8	C9	C10	0.2°	0.1°
C7	C8	C9	H9	179.8°	180.0°
C8	C7	C11	N2	0.2°	0.2°
C8	C7	C11	H11	179.8°	180.0°
C11	C7	C8	C9	0.0°	0.1°
C11	C7	C8	H8	180.0°	180.0°
C7	C11	N2	C10	0.2°	0.5°
C7	C11	N2	H11	180.0°	179.8°
C8	C9	C10	H9	180.0°	180.0°
C8	C9	C10	CL	179.7°	179.9°
C8	C9	C10	N2	0.3°	0.2°
H8	C8	C9	C10	179.8°	179.9°
H8	C8	C9	H9	0.2°	0.1°
C9	C10	CL	N2	180.0°	179.7°
C9	C10	N2	C11	0.1°	0.6°
H9	C9	C10	CL	0.3°	0.0°
H9	C9	C10	N2	179.7°	179.7°
CL	C10	N2	C11	179.9°	179.8°
C10	N2	C11	H11	179.8°	179.7°

Definition date:	2003-08-06
Last modified:	2021-03-01
Release status:	REL
Processing site:	EBI
Derived from:	1OL9