ILL

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.38Å	1.38Å	Aromatic
C1	C7	doub	1.39Å	1.40Å	Aromatic
C2	C3	doub	1.39Å	1.38Å	Aromatic
C3	C4	sing	1.38Å	1.38Å	Aromatic
C3	CL5	sing	1.74Å	1.71Å
C4	C6	doub	1.40Å	1.40Å	Aromatic
C6	C7	sing	1.41Å	1.41Å	Aromatic
C6	C11	sing	1.46Å	1.48Å
C7	N8	sing	1.38Å	1.38Å
N8	C9	sing	1.34Å	1.36Å
C9	C10	sing	1.41Å	1.44Å
C9	O12	doub	1.22Å	1.22Å
C10	C11	doub	1.36Å	1.37Å
C11	C13	sing	1.51Å	1.51Å
C13	N14	sing	1.47Å	1.44Å
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C4	H4	sing	1.08Å	1.08Å
N8	H8	sing	0.97Å	1.00Å
C10	H10	sing	1.08Å	1.08Å
C13	H131	sing	1.09Å	1.10Å
C13	H132	sing	1.09Å	1.10Å
N14	H14	sing	1.01Å	1.00Å
N14	H5	sing	1.01Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C7	119.4°	119.9°
C1	C2	C3	119.2°	120.7°
C2	C1	H1	120.3°	120.1°
C1	C2	H2	120.4°	119.6°
C1	C7	C6	120.6°	119.5°
C1	C7	N8	119.2°	120.9°
C7	C1	H1	120.3°	120.0°
C2	C3	C4	123.5°	120.5°
C2	C3	CL5	117.2°	119.8°
C3	C2	H2	120.4°	119.7°
C4	C3	CL5	119.3°	119.8°
C3	C4	C6	117.7°	119.6°
C3	C4	H4	121.2°	120.3°
C4	C6	C7	119.7°	119.9°
C4	C6	C11	120.5°	121.1°
C6	C4	H4	121.2°	120.2°
C7	C6	C11	119.8°	119.0°
C6	C7	N8	120.1°	119.6°
C6	C11	C10	117.9°	118.6°
C6	C11	C13	120.0°	120.7°
C7	N8	C9	120.0°	121.0°
C7	N8	H8	120.0°	119.5°
N8	C9	C10	122.2°	121.7°
N8	C9	O12	118.6°	119.1°
C9	N8	H8	120.0°	119.5°
C10	C9	O12	119.1°	119.2°
C9	C10	C11	119.7°	120.2°
C9	C10	H10	120.2°	119.9°
C10	C11	C13	122.1°	120.7°
C11	C10	H10	120.2°	119.9°
C11	C13	N14	108.5°	109.5°
C11	C13	H131	109.7°	109.5°
C11	C13	H132	109.7°	109.5°
N14	C13	H131	109.7°	109.5°
N14	C13	H132	109.7°	109.4°
C13	N14	H14	109.5°	111.0°
C13	N14	H5	109.4°	111.0°
H131	C13	H132	109.5°	109.5°
H14	N14	H5	109.5°	111.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C7	H1	180.0°	179.7°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	C4	0.3°	0.0°
C1	C2	C3	CL5	179.6°	180.0°
C2	C1	C7	C6	0.0°	0.0°
C2	C1	C7	N8	177.0°	180.0°
C7	C1	C2	C3	0.1°	0.0°
C1	C7	C6	C4	0.1°	0.0°
C1	C7	C6	N8	177.0°	179.9°
C1	C7	C6	C11	179.8°	180.0°
C1	C7	N8	C9	175.1°	180.0°
C7	C1	C2	H2	179.9°	179.9°
C1	C7	N8	H8	4.9°	0.0°
C2	C3	C4	CL5	179.3°	180.0°
C2	C3	C4	C6	0.4°	0.1°
C3	C2	C1	H1	179.9°	179.7°
C2	C3	C4	H4	179.6°	180.0°
C3	C4	C6	H4	180.0°	180.0°
C3	C4	C6	C7	0.3°	0.0°
C3	C4	C6	C11	179.7°	180.0°
C4	C3	C2	H2	179.7°	180.0°
CL5	C3	C4	C6	179.7°	180.0°
CL5	C3	C2	H2	0.4°	0.0°
CL5	C3	C4	H4	0.3°	0.0°
C4	C6	C7	C11	179.9°	180.0°
C4	C6	C7	N8	177.1°	180.0°
C4	C6	C11	C10	174.7°	179.9°
C4	C6	C11	C13	4.7°	0.0°
C6	C7	N8	C9	1.9°	0.1°
C7	C6	C11	C10	5.2°	0.0°
C7	C6	C11	C13	175.4°	180.0°
C6	C7	C1	H1	180.0°	179.8°
C7	C6	C4	H4	179.7°	180.0°
C6	C7	N8	H8	178.1°	179.9°
C11	C6	C7	N8	2.8°	0.1°
C6	C11	C10	C9	2.9°	0.1°
C6	C11	C10	C13	179.4°	180.0°
C6	C11	C13	N14	176.5°	85.0°
C11	C6	C4	H4	0.4°	0.0°
C6	C11	C10	H10	177.1°	180.0°
C6	C11	C13	H131	63.7°	35.0°
C6	C11	C13	H132	56.6°	155.0°
C7	N8	C9	H8	180.0°	180.0°
C7	N8	C9	C10	4.3°	0.0°
C7	N8	C9	O12	177.8°	180.0°
N8	C7	C1	H1	3.0°	0.3°
N8	C9	C10	O12	177.9°	180.0°
N8	C9	C10	C11	1.8°	0.1°
N8	C9	C10	H10	178.2°	180.0°
C9	C10	C11	H10	180.0°	179.9°
C9	C10	C11	C13	177.7°	179.9°
C10	C9	N8	H8	175.7°	180.0°
O12	C9	C10	C11	179.7°	179.9°
O12	C9	N8	H8	2.2°	0.0°
O12	C9	C10	H10	0.3°	0.0°
C10	C11	C13	N14	2.9°	95.0°
C10	C11	C13	H131	116.9°	144.9°
C10	C11	C13	H132	122.8°	25.0°
C11	C13	N14	H131	119.9°	120.0°
C11	C13	N14	H132	119.9°	120.0°
C13	C11	C10	H10	2.3°	0.0°
C11	C13	H131	H132	120.4°	120.0°
C11	C13	N14	H14	180.0°	56.1°
C11	C13	N14	H5	60.0°	180.0°
N14	C13	H131	H132	120.4°	120.0°
C13	N14	H14	H5	120.0°	124.0°
H1	C1	C2	H2	0.1°	0.2°
H131	C13	N14	H14	60.1°	64.0°
H131	C13	N14	H5	179.9°	60.0°
H132	C13	N14	H14	60.1°	176.1°
H132	C13	N14	H5	59.9°	60.0°

Release date:	2015-02-11
Definition date:	2014-02-26
Last modified:	2015-02-06
Release status:	REL
Processing site:	EBI
Derived from:	4CRF