41I

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL	C14	sing	1.74Å	1.74Å
C14	C13	sing	1.38Å	1.38Å	Aromatic
C14	C15	doub	1.38Å	1.38Å	Aromatic
C13	C12	doub	1.38Å	1.39Å	Aromatic
C12	C11	sing	1.39Å	1.39Å	Aromatic
C15	C16	sing	1.38Å	1.38Å	Aromatic
C16	C11	doub	1.39Å	1.39Å	Aromatic
C11	O2	sing	1.36Å	1.42Å
O2	C8	sing	1.35Å	1.39Å
C8	C7	doub	1.38Å	1.37Å
C8	C9	sing	1.47Å	1.47Å
C7	C6	sing	1.40Å	1.44Å
C6	O	doub	1.22Å	1.23Å
C6	N	sing	1.34Å	1.41Å
C9	C10	sing	1.48Å	1.48Å
C9	N1	doub	1.32Å	1.33Å
C10	N2	sing	1.35Å	1.33Å
C10	O1	doub	1.22Å	1.24Å
N1	N	sing	1.28Å	1.40Å
N	C3	sing	1.40Å	1.43Å
C3	C2	sing	1.39Å	1.40Å	Aromatic
C3	C4	doub	1.39Å	1.40Å	Aromatic
C2	C1	doub	1.38Å	1.39Å	Aromatic
C1	C	sing	1.38Å	1.38Å	Aromatic
C4	C5	sing	1.38Å	1.39Å	Aromatic
C5	C	doub	1.38Å	1.39Å	Aromatic
C13	H13	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C16	H16	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
N2	H21N	sing	0.97Å	1.00Å
N2	H22N	sing	0.97Å	1.00Å
C2	H2	sing	1.08Å	1.08Å
C4	H4	sing	1.08Å	1.08Å
C1	H1	sing	1.08Å	1.08Å
C	H	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL	C14	C13	119.4°	119.9°
CL	C14	C15	119.2°	119.9°
C13	C14	C15	121.5°	120.1°
C14	C13	C12	119.3°	120.0°
C14	C13	H13	120.4°	120.0°
C14	C15	C16	119.3°	120.0°
C14	C15	H15	120.3°	120.0°
C13	C12	C11	119.7°	120.0°
C12	C13	H13	120.4°	120.0°
C13	C12	H12	120.1°	120.0°
C12	C11	C16	120.4°	119.9°
C12	C11	O2	119.9°	120.0°
C11	C12	H12	120.2°	120.0°
C15	C16	C11	119.8°	120.0°
C16	C15	H15	120.3°	119.9°
C15	C16	H16	120.1°	120.0°
C16	C11	O2	119.7°	120.1°
C11	C16	H16	120.1°	120.1°
C11	O2	C8	120.3°	118.0°
O2	C8	C7	122.6°	121.3°
O2	C8	C9	117.4°	121.2°
C7	C8	C9	119.9°	117.5°
C8	C7	C6	121.9°	117.8°
C8	C7	H7	119.1°	121.1°
C8	C9	C10	122.4°	120.3°
C8	C9	N1	119.7°	119.3°
C7	C6	O	125.7°	119.9°
C7	C6	N	113.9°	120.3°
C6	C7	H7	119.1°	121.1°
O	C6	N	120.4°	119.8°
C6	N	N1	125.5°	122.9°
C6	N	C3	120.7°	118.6°
C10	C9	N1	117.9°	120.3°
C9	C10	N2	116.4°	120.0°
C9	C10	O1	120.6°	120.0°
C9	N1	N	119.0°	122.3°
N2	C10	O1	123.0°	120.0°
C10	N2	H21N	120.0°	120.0°
C10	N2	H22N	120.0°	120.0°
N1	N	C3	113.5°	118.5°
N	C3	C2	119.9°	120.1°
N	C3	C4	120.2°	120.0°
C2	C3	C4	119.8°	119.8°
C3	C2	C1	119.8°	119.9°
C3	C2	H2	120.1°	120.0°
C3	C4	C5	119.6°	119.9°
C3	C4	H4	120.2°	120.1°
C2	C1	C	120.4°	120.1°
C1	C2	H2	120.1°	120.1°
C2	C1	H1	119.8°	119.9°
C1	C	C5	120.0°	120.1°
C	C1	H1	119.8°	120.0°
C1	C	H	120.0°	119.9°
C4	C5	C	120.4°	120.1°
C5	C4	H4	120.2°	120.0°
C4	C5	H5	119.8°	120.0°
C5	C	H	120.0°	119.9°
C	C5	H5	119.8°	120.0°
H21N	N2	H22N	120.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL	C14	C13	C15	179.2°	179.8°
CL	C14	C13	C12	177.8°	180.0°
CL	C14	C15	C16	178.5°	180.0°
CL	C14	C13	H13	2.2°	0.0°
CL	C14	C15	H15	1.5°	0.0°
C14	C13	C12	H13	180.0°	180.0°
C14	C13	C12	C11	0.3°	0.0°
C13	C14	C15	C16	0.8°	0.2°
C13	C14	C15	H15	179.2°	179.8°
C14	C13	C12	H12	179.7°	179.9°
C15	C14	C13	C12	1.4°	0.2°
C14	C15	C16	H15	180.0°	180.0°
C14	C15	C16	C11	1.0°	0.0°
C15	C14	C13	H13	178.6°	179.8°
C14	C15	C16	H16	179.0°	180.0°
C13	C12	C11	H12	180.0°	180.0°
C13	C12	C11	C16	1.5°	0.3°
C13	C12	C11	O2	178.3°	180.0°
C12	C11	C16	C15	2.2°	0.3°
C12	C11	C16	O2	176.8°	179.8°
C12	C11	O2	C8	107.8°	5.6°
C11	C12	C13	H13	179.7°	180.0°
C12	C11	C16	H16	177.8°	179.7°
C15	C16	C11	H16	180.0°	180.0°
C15	C16	C11	O2	179.0°	180.0°
C16	C11	O2	C8	75.4°	174.7°
C11	C16	C15	H15	179.0°	180.0°
C16	C11	C12	H12	178.5°	179.7°
C11	O2	C8	C7	17.7°	110.7°
C11	O2	C8	C9	165.6°	69.6°
O2	C11	C12	H12	1.7°	0.1°
O2	C11	C16	H16	1.0°	0.0°
O2	C8	C7	C9	176.6°	179.7°
O2	C8	C7	C6	179.5°	180.0°
O2	C8	C9	C10	1.6°	0.1°
O2	C8	C9	N1	178.9°	180.0°
O2	C8	C7	H7	0.5°	0.1°
C8	C7	C6	H7	180.0°	179.9°
C8	C7	C6	O	179.3°	180.0°
C8	C7	C6	N	1.3°	0.1°
C7	C8	C9	C10	178.4°	179.8°
C7	C8	C9	N1	2.1°	0.3°
C9	C8	C7	C6	2.9°	0.3°
C8	C9	C10	N1	179.5°	180.0°
C8	C9	C10	N2	47.6°	180.0°
C8	C9	C10	O1	132.6°	0.0°
C8	C9	N1	N	0.4°	0.0°
C9	C8	C7	H7	177.1°	179.8°
C7	C6	O	N	179.4°	179.9°
C7	C6	N	N1	1.3°	0.2°
C7	C6	N	C3	175.9°	180.0°
O	C6	N	N1	178.1°	179.7°
O	C6	N	C3	3.6°	0.1°
O	C6	C7	H7	0.7°	0.1°
C6	N	N1	C9	2.1°	0.2°
C6	N	N1	C3	174.9°	179.8°
C6	N	C3	C2	97.6°	130.9°
C6	N	C3	C4	77.9°	49.3°
N	C6	C7	H7	178.7°	180.0°
C9	C10	N2	O1	179.8°	180.0°
C10	C9	N1	N	179.2°	180.0°
C9	C10	N2	H21N	179.9°	0.1°
C9	C10	N2	H22N	0.1°	180.0°
N1	C9	C10	N2	132.9°	0.0°
N1	C9	C10	O1	47.0°	179.9°
C9	N1	N	C3	177.0°	180.0°
C10	N2	H21N	H22N	180.0°	179.9°
O1	C10	N2	H21N	0.0°	180.0°
O1	C10	N2	H22N	180.0°	0.1°
N1	N	C3	C2	77.5°	48.8°
N1	N	C3	C4	107.0°	130.9°
N	C3	C2	C4	175.5°	179.7°
N	C3	C2	C1	177.3°	180.0°
N	C3	C4	C5	177.5°	180.0°
N	C3	C2	H2	2.7°	0.0°
N	C3	C4	H4	2.5°	0.0°
C3	C2	C1	H2	180.0°	180.0°
C3	C2	C1	C	0.6°	0.1°
C2	C3	C4	C5	1.9°	0.3°
C2	C3	C4	H4	178.0°	179.7°
C3	C2	C1	H1	179.4°	180.0°
C4	C3	C2	C1	1.7°	0.2°
C3	C4	C5	H4	180.0°	180.0°
C3	C4	C5	C	1.1°	0.1°
C4	C3	C2	H2	178.2°	179.7°
C3	C4	C5	H5	179.0°	180.0°
C2	C1	C	H1	180.0°	179.9°
C2	C1	C	C5	0.3°	0.3°
C2	C1	C	H	179.7°	180.0°
C1	C	C5	C4	0.1°	0.2°
C1	C	C5	H	180.0°	179.7°
C	C1	C2	H2	179.4°	180.0°
C1	C	C5	H5	179.9°	179.7°
C4	C5	C	H5	180.0°	179.9°
C4	C5	C	H	179.9°	179.9°
C	C5	C4	H4	178.9°	180.0°
C5	C	C1	H1	179.7°	179.8°
H13	C13	C12	H12	0.3°	0.0°
H15	C15	C16	H16	1.0°	0.0°
H2	C2	C1	H1	0.6°	0.0°
H4	C4	C5	H5	1.0°	0.1°
H1	C1	C	H	0.3°	0.1°
H	C	C5	H5	0.1°	0.0°

Release date:	2015-05-20
Definition date:	2014-04-29
Last modified:	2015-05-15
Release status:	REL
Processing site:	EBI
Derived from:	4D0R