C9J

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F	C13	sing	1.35Å	1.35Å
O	C12	sing	1.36Å	1.36Å
C13	C12	doub	1.39Å	1.40Å	Aromatic
C13	C14	sing	1.38Å	1.36Å	Aromatic
C12	C11	sing	1.39Å	1.39Å	Aromatic
C14	C9	doub	1.39Å	1.39Å	Aromatic
C11	C10	doub	1.38Å	1.38Å	Aromatic
C9	C10	sing	1.39Å	1.39Å	Aromatic
C9	N1	sing	1.40Å	1.43Å
N2	N1	sing	1.40Å	1.35Å	Aromatic
N2	N3	doub	1.29Å	1.31Å	Aromatic
N1	C8	sing	1.36Å	1.34Å	Aromatic
N3	C7	sing	1.34Å	1.36Å	Aromatic
C8	C7	doub	1.36Å	1.37Å	Aromatic
C7	C6	sing	1.48Å	1.46Å
C6	N4	doub	1.32Å	1.34Å	Aromatic
C6	C5	sing	1.40Å	1.39Å	Aromatic
N4	C15	sing	1.33Å	1.35Å	Aromatic
O1	C16	doub	1.22Å	1.23Å
C5	C4	doub	1.37Å	1.38Å	Aromatic
C15	C16	sing	1.47Å	1.48Å
C15	C3	doub	1.41Å	1.42Å	Aromatic
C16	N	sing	1.35Å	1.41Å
C4	C3	sing	1.40Å	1.41Å	Aromatic
C3	C2	sing	1.46Å	1.44Å
N	C	sing	1.46Å	1.46Å
N	C1	sing	1.36Å	1.38Å
C2	C1	doub	1.34Å	1.34Å
C4	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
C8	H3	sing	1.08Å	1.08Å
C10	H4	sing	1.08Å	1.08Å
C11	H5	sing	1.08Å	1.08Å
C14	H6	sing	1.08Å	1.08Å
C	H7	sing	1.09Å	1.10Å
C	H8	sing	1.09Å	1.10Å
C	H9	sing	1.09Å	1.10Å
O	H10	sing	0.97Å	0.95Å
C1	H11	sing	1.08Å	1.08Å
C2	H12	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F	C13	C12	118.1°	120.0°
F	C13	C14	118.0°	120.0°
O	C12	C13	123.5°	120.0°
O	C12	C11	119.4°	120.0°
C12	O	H10	109.5°	114.0°
C12	C13	C14	124.0°	120.0°
C13	C12	C11	117.0°	120.0°
C13	C14	C9	117.7°	119.9°
C13	C14	H6	121.2°	120.0°
C12	C11	C10	120.4°	120.1°
C12	C11	H5	119.8°	120.0°
C14	C9	C10	120.4°	120.0°
C14	C9	N1	118.7°	120.0°
C9	C14	H6	121.1°	120.0°
C11	C10	C9	120.5°	120.0°
C11	C10	H4	119.8°	120.0°
C10	C11	H5	119.8°	119.9°
C10	C9	N1	120.8°	120.0°
C9	C10	H4	119.7°	119.9°
C9	N1	N2	119.3°	126.7°
C9	N1	C8	129.4°	126.7°
N1	N2	N3	106.5°	108.3°
N2	N1	C8	111.3°	106.6°
N2	N3	C7	109.4°	109.6°
N1	C8	C7	104.6°	106.7°
N1	C8	H3	127.7°	126.6°
N3	C7	C8	108.2°	108.7°
N3	C7	C6	122.6°	125.7°
C8	C7	C6	128.9°	125.6°
C7	C8	H3	127.7°	126.7°
C7	C6	N4	113.7°	119.3°
C7	C6	C5	122.5°	119.3°
N4	C6	C5	123.7°	121.5°
C6	N4	C15	118.6°	121.1°
C6	C5	C4	117.6°	119.7°
C6	C5	H2	121.2°	120.2°
N4	C15	C16	116.2°	121.7°
N4	C15	C3	122.3°	120.3°
O1	C16	C15	124.7°	120.4°
O1	C16	N	120.7°	120.3°
C5	C4	C3	120.9°	118.1°
C5	C4	H1	119.5°	121.0°
C4	C5	H2	121.2°	120.1°
C16	C15	C3	121.5°	118.0°
C15	C16	N	114.6°	119.3°
C15	C3	C4	116.8°	119.4°
C15	C3	C2	118.1°	118.7°
C16	N	C	117.1°	118.8°
C16	N	C1	122.7°	122.3°
C4	C3	C2	125.0°	122.0°
C3	C4	H1	119.5°	120.9°
C3	C2	C1	120.1°	119.4°
C3	C2	H12	119.9°	120.3°
C	N	C1	120.2°	118.8°
N	C	H7	109.5°	109.5°
N	C	H8	109.5°	109.5°
N	C	H9	109.5°	109.5°
N	C1	C2	123.0°	122.3°
N	C1	H11	118.5°	118.9°
C2	C1	H11	118.5°	118.8°
C1	C2	H12	120.0°	120.3°
H7	C	H8	109.4°	109.4°
H7	C	H9	109.5°	109.5°
H8	C	H9	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F	C13	C12	O	0.3°	0.1°
F	C13	C12	C14	179.7°	179.8°
F	C13	C12	C11	179.8°	180.0°
F	C13	C14	C9	179.6°	179.7°
F	C13	C14	H6	0.4°	0.2°
O	C12	C13	C11	179.9°	179.9°
O	C12	C13	C14	179.4°	179.7°
O	C12	C11	C10	179.2°	180.0°
O	C12	C11	H5	0.8°	0.1°
C12	C13	C14	C9	0.1°	0.5°
C13	C12	C11	C10	0.6°	0.1°
C13	C12	C11	H5	179.4°	180.0°
C12	C13	C14	H6	179.9°	180.0°
C13	C12	O	H10	180.0°	90.0°
C14	C13	C12	C11	0.5°	0.2°
C13	C14	C9	H6	180.0°	179.5°
C13	C14	C9	C10	0.6°	0.5°
C13	C14	C9	N1	179.4°	179.8°
C12	C11	C10	H5	180.0°	179.9°
C12	C11	C10	C9	0.2°	0.1°
C12	C11	C10	H4	179.8°	179.9°
C11	C12	O	H10	0.1°	89.9°
C14	C9	C10	C11	0.5°	0.2°
C14	C9	C10	N1	178.8°	179.8°
C14	C9	N1	N2	30.9°	179.4°
C14	C9	N1	C8	149.9°	0.3°
C14	C9	C10	H4	179.5°	179.8°
C11	C10	C9	H4	180.0°	180.0°
C11	C10	C9	N1	179.3°	180.0°
C10	C9	N1	N2	147.9°	0.3°
C10	C9	N1	C8	31.3°	180.0°
C9	C10	C11	H5	179.9°	180.0°
C10	C9	C14	H6	179.3°	180.0°
C9	N1	N2	C8	179.3°	179.7°
C9	N1	N2	N3	179.3°	179.8°
C9	N1	C8	C7	178.9°	179.7°
C9	N1	C8	H3	1.1°	0.3°
N1	C9	C10	H4	0.7°	0.0°
N1	C9	C14	H6	0.5°	0.3°
N1	N2	N3	C7	2.0°	0.1°
N2	N1	C8	C7	1.9°	0.0°
N2	N1	C8	H3	178.1°	180.0°
N3	N2	N1	C8	0.1°	0.0°
N2	N3	C7	C8	3.2°	0.1°
N2	N3	C7	C6	177.2°	180.0°
N1	C8	C7	N3	3.0°	0.1°
N1	C8	C7	H3	180.0°	180.0°
N1	C8	C7	C6	176.5°	179.9°
N3	C7	C8	C6	173.5°	179.9°
N3	C7	C6	N4	10.2°	180.0°
N3	C7	C6	C5	173.6°	0.1°
N3	C7	C8	H3	177.0°	179.9°
C8	C7	C6	N4	162.5°	0.1°
C8	C7	C6	C5	13.7°	180.0°
C7	C6	N4	C5	176.2°	179.9°
C7	C6	N4	C15	177.2°	180.0°
C7	C6	C5	C4	177.0°	179.9°
C7	C6	C5	H2	3.0°	0.0°
C6	C7	C8	H3	3.5°	0.1°
N4	C6	C5	C4	1.2°	0.0°
C6	N4	C15	C16	179.6°	179.9°
C6	N4	C15	C3	0.5°	0.0°
N4	C6	C5	H2	178.9°	179.9°
C5	C6	N4	C15	1.0°	0.1°
C6	C5	C4	H2	180.0°	180.0°
C6	C5	C4	C3	0.9°	0.0°
C6	C5	C4	H1	179.1°	179.7°
N4	C15	C16	O1	0.0°	0.0°
N4	C15	C16	C3	179.8°	179.9°
N4	C15	C16	N	179.7°	180.0°
N4	C15	C3	C4	0.3°	0.1°
N4	C15	C3	C2	179.7°	179.7°
O1	C16	C15	N	179.7°	179.9°
O1	C16	C15	C3	179.8°	180.0°
O1	C16	N	C	0.2°	0.1°
O1	C16	N	C1	179.8°	179.7°
C5	C4	C3	C15	0.5°	0.1°
C5	C4	C3	H1	180.0°	179.8°
C5	C4	C3	C2	179.6°	179.7°
C16	C15	C3	C4	179.9°	180.0°
C16	C15	C3	C2	0.1°	0.4°
C15	C16	N	C	180.0°	180.0°
C15	C16	N	C1	0.1°	0.2°
C3	C15	C16	N	0.1°	0.1°
C15	C3	C4	C2	180.0°	179.6°
C15	C3	C2	C1	0.1°	0.4°
C15	C3	C4	H1	179.5°	179.7°
C15	C3	C2	H12	179.9°	179.8°
C16	N	C	C1	180.0°	179.8°
C16	N	C1	C2	0.1°	0.2°
C16	N	C	H7	180.0°	179.8°
C16	N	C	H8	60.0°	60.2°
C16	N	C	H9	60.0°	59.8°
C16	N	C1	H11	179.9°	179.7°
C4	C3	C2	C1	179.9°	180.0°
C3	C4	C5	H2	179.2°	180.0°
C4	C3	C2	H12	0.1°	0.1°
C3	C2	C1	N	0.1°	0.1°
C3	C2	C1	H12	180.0°	179.9°
C2	C3	C4	H1	0.4°	0.1°
C3	C2	C1	H11	179.9°	180.0°
C	N	C1	C2	179.9°	180.0°
N	C	H7	H8	120.0°	120.0°
N	C	H7	H9	120.0°	120.0°
N	C	H8	H9	120.0°	120.0°
C	N	C1	H11	0.1°	0.0°
N	C1	C2	H11	180.0°	180.0°
C1	N	C	H7	0.0°	0.0°
C1	N	C	H8	120.0°	120.0°
C1	N	C	H9	120.0°	120.0°
N	C1	C2	H12	179.9°	180.0°
H1	C4	C5	H2	0.8°	0.2°
H4	C10	C11	H5	0.1°	0.0°
H7	C	H8	H9	120.0°	120.0°
H11	C1	C2	H12	0.1°	0.1°

Release date:	2018-01-03
Definition date:	2017-09-20
Last modified:	2017-12-29
Release status:	REL
Processing site:	RCSB
Derived from:	6B1C