9N8

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	C1	doub	1.38Å	1.38Å	Aromatic
C2	C3	sing	1.38Å	1.38Å	Aromatic
C1	C	sing	1.38Å	1.38Å	Aromatic
C3	C4	doub	1.38Å	1.37Å	Aromatic
C	BR	sing	1.89Å	1.89Å
C	C5	doub	1.40Å	1.41Å	Aromatic
C4	C5	sing	1.40Å	1.39Å	Aromatic
C4	F	sing	1.35Å	1.36Å
C5	C6	sing	1.48Å	1.50Å
C6	O1	doub	1.22Å	1.23Å
C6	C7	sing	1.47Å	1.47Å
C12	C13	doub	1.39Å	1.38Å	Aromatic
C12	C11	sing	1.39Å	1.39Å	Aromatic
C13	C14	sing	1.38Å	1.38Å	Aromatic
C16	C7	sing	1.41Å	1.42Å	Aromatic
C16	C9	doub	1.36Å	1.38Å	Aromatic
C7	C8	doub	1.38Å	1.39Å	Aromatic
C11	N1	sing	1.40Å	1.42Å
C11	C15	doub	1.39Å	1.39Å	Aromatic
N1	C10	sing	1.35Å	1.36Å
C14	N2	doub	1.32Å	1.34Å	Aromatic
C9	C10	sing	1.47Å	1.49Å
C9	N	sing	1.38Å	1.37Å	Aromatic
C10	O	doub	1.22Å	1.23Å
C15	N2	sing	1.32Å	1.34Å	Aromatic
C8	N	sing	1.34Å	1.35Å	Aromatic
C1	H	sing	1.08Å	1.08Å
C2	H1	sing	1.08Å	1.08Å
C3	H2	sing	1.08Å	1.08Å
C8	H3	sing	1.08Å	1.08Å
C12	H6	sing	1.08Å	1.08Å
C15	H9	sing	1.08Å	1.08Å
C16	H10	sing	1.08Å	1.08Å
N	H4	sing	0.97Å	1.00Å
N1	H5	sing	0.97Å	1.00Å
C14	H8	sing	1.08Å	1.08Å
C13	H7	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	C3	120.5°	120.4°
C2	C1	C	119.6°	120.2°
C2	C1	H	120.2°	119.9°
C1	C2	H1	119.7°	119.8°
C2	C3	C4	118.6°	120.1°
C3	C2	H1	119.7°	119.8°
C2	C3	H2	120.7°	119.9°
C1	C	BR	116.7°	120.1°
C1	C	C5	121.8°	119.8°
C	C1	H	120.2°	119.9°
C3	C4	C5	123.8°	119.8°
C3	C4	F	117.9°	120.1°
C4	C3	H2	120.7°	119.9°
BR	C	C5	121.6°	120.1°
C	C5	C4	115.7°	119.7°
C	C5	C6	122.1°	120.1°
C5	C4	F	118.2°	120.1°
C4	C5	C6	122.3°	120.2°
C5	C6	O1	119.5°	120.0°
C5	C6	C7	119.3°	120.0°
O1	C6	C7	121.1°	120.0°
C6	C7	C16	126.3°	126.5°
C6	C7	C8	127.0°	126.4°
C13	C12	C11	119.2°	118.4°
C12	C13	C14	118.5°	119.3°
C13	C12	H6	120.4°	120.8°
C12	C13	H7	120.7°	120.4°
C12	C11	N1	122.8°	120.5°
C12	C11	C15	118.1°	119.0°
C11	C12	H6	120.4°	120.8°
C13	C14	N2	123.5°	120.9°
C13	C14	H8	118.2°	119.6°
C14	C13	H7	120.7°	120.4°
C7	C16	C9	107.5°	107.0°
C16	C7	C8	106.4°	107.1°
C7	C16	H10	126.3°	126.5°
C16	C9	C10	133.0°	125.9°
C16	C9	N	107.6°	108.3°
C9	C16	H10	126.2°	126.4°
C7	C8	N	108.6°	108.3°
C7	C8	H3	125.7°	125.8°
N1	C11	C15	118.7°	120.5°
C11	N1	C10	128.6°	120.0°
C11	N1	H5	115.7°	120.0°
C11	C15	N2	123.2°	120.7°
C11	C15	H9	118.4°	119.7°
N1	C10	C9	115.5°	120.0°
N1	C10	O	123.7°	120.0°
C10	N1	H5	115.7°	120.0°
C14	N2	C15	117.4°	121.8°
N2	C14	H8	118.2°	119.5°
C10	C9	N	119.4°	125.8°
C9	C10	O	120.6°	120.0°
C9	N	C8	109.9°	109.3°
C9	N	H4	125.0°	125.4°
N2	C15	H9	118.4°	119.6°
N	C8	H3	125.7°	125.9°
C8	N	H4	125.1°	125.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	C3	H1	180.0°	179.9°
C2	C1	C	H	180.0°	179.8°
C1	C2	C3	C4	0.5°	0.0°
C2	C1	C	BR	177.7°	179.7°
C2	C1	C	C5	1.2°	0.1°
C1	C2	C3	H2	179.5°	180.0°
C3	C2	C1	C	1.0°	0.0°
C2	C3	C4	H2	180.0°	180.0°
C2	C3	C4	C5	1.9°	0.0°
C2	C3	C4	F	174.8°	180.0°
C3	C2	C1	H	178.9°	179.7°
C1	C	BR	C5	179.0°	179.7°
C1	C	C5	C4	0.0°	0.1°
C1	C	C5	C6	179.4°	180.0°
C	C1	C2	H1	179.0°	180.0°
C3	C4	C5	C	1.6°	0.1°
C3	C4	C5	F	176.7°	180.0°
C3	C4	C5	C6	179.0°	180.0°
C4	C3	C2	H1	179.5°	180.0°
BR	C	C5	C4	179.0°	179.8°
BR	C	C5	C6	1.6°	0.3°
BR	C	C1	H	2.3°	0.0°
C	C5	C4	C6	179.4°	179.9°
C	C5	C4	F	175.1°	179.9°
C	C5	C6	O1	61.5°	95.0°
C	C5	C6	C7	115.2°	85.0°
C5	C	C1	H	178.7°	179.7°
C4	C5	C6	O1	119.2°	85.1°
C4	C5	C6	C7	64.1°	94.9°
C5	C4	C3	H2	178.1°	180.0°
F	C4	C5	C6	4.3°	0.0°
F	C4	C3	H2	5.2°	0.0°
C5	C6	O1	C7	176.6°	179.9°
C5	C6	C7	C16	12.2°	175.2°
C5	C6	C7	C8	175.3°	5.0°
O1	C6	C7	C16	164.5°	4.8°
O1	C6	C7	C8	8.1°	175.0°
C6	C7	C16	C8	173.8°	179.8°
C6	C7	C16	C9	172.6°	180.0°
C6	C7	C8	N	172.9°	180.0°
C6	C7	C8	H3	7.1°	0.1°
C6	C7	C16	H10	7.4°	0.1°
C13	C12	C11	H6	180.0°	180.0°
C12	C13	C14	H7	180.0°	180.0°
C13	C12	C11	N1	169.6°	180.0°
C13	C12	C11	C15	2.5°	0.2°
C12	C13	C14	N2	1.0°	0.2°
C12	C13	C14	H8	179.0°	180.0°
C11	C12	C13	C14	0.5°	0.0°
C12	C11	N1	C15	172.1°	179.7°
C12	C11	N1	C10	137.0°	35.2°
C12	C11	C15	N2	3.4°	0.3°
C12	C11	C15	H9	176.6°	179.8°
C12	C11	N1	H5	43.0°	144.8°
C11	C12	C13	H7	179.6°	180.0°
C13	C14	N2	H8	180.0°	179.8°
C13	C14	N2	C15	0.3°	0.2°
C14	C13	C12	H6	179.5°	180.0°
C7	C16	C9	H10	180.0°	180.0°
C7	C16	C9	C10	178.0°	179.9°
C7	C16	C9	N	1.1°	0.2°
C16	C7	C8	N	0.8°	0.2°
C16	C7	C8	H3	179.2°	179.8°
C9	C16	C7	C8	1.2°	0.2°
C16	C9	C10	N1	1.0°	180.0°
C16	C9	C10	N	179.1°	179.7°
C16	C9	C10	O	174.4°	0.0°
C16	C9	N	C8	0.6°	0.1°
C16	C9	N	H4	179.4°	179.9°
C7	C8	N	C9	0.2°	0.1°
C7	C8	N	H3	180.0°	179.9°
C8	C7	C16	H10	178.8°	179.8°
C7	C8	N	H4	179.9°	180.0°
C11	N1	C10	H5	180.0°	179.9°
C11	N1	C10	C9	174.6°	175.3°
C11	N1	C10	O	10.2°	4.7°
N1	C11	C15	N2	169.0°	180.0°
N1	C11	C12	H6	10.4°	0.0°
N1	C11	C15	H9	11.0°	0.0°
C15	C11	N1	C10	35.1°	145.1°
C11	C15	N2	C14	2.0°	0.0°
C11	C15	N2	H9	180.0°	180.0°
C15	C11	C12	H6	177.5°	179.7°
C15	C11	N1	H5	145.0°	34.9°
N1	C10	C9	O	175.4°	180.0°
N1	C10	C9	N	178.1°	0.3°
C14	N2	C15	H9	178.0°	180.0°
N2	C14	C13	H7	178.9°	179.8°
C10	C9	N	C8	178.7°	179.8°
C10	C9	C16	H10	2.0°	0.0°
C10	C9	N	H4	1.3°	0.1°
C9	C10	N1	H5	5.4°	4.6°
N	C9	C10	O	6.5°	179.7°
C9	N	C8	H4	180.0°	179.9°
C9	N	C8	H3	179.8°	179.9°
N	C9	C16	H10	178.9°	179.8°
O	C10	N1	H5	169.8°	175.4°
C15	N2	C14	H8	179.7°	180.0°
H	C1	C2	H1	1.0°	0.2°
H1	C2	C3	H2	0.5°	0.0°
H3	C8	N	H4	0.1°	0.1°
H6	C12	C13	H7	0.4°	0.0°
H8	C14	C13	H7	1.0°	0.0°

Release date:	2018-06-20
Definition date:	2017-06-09
Last modified:	2018-06-15
Release status:	REL
Processing site:	EBI
Derived from:	5O7I