JWK

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F	C14	sing	1.35Å	1.35Å
N1	C5	sing	1.39Å	1.35Å
N	C5	doub	1.32Å	1.33Å	Aromatic
N	C4	sing	1.33Å	1.35Å	Aromatic
C5	C6	sing	1.42Å	1.42Å	Aromatic
C15	C14	doub	1.38Å	1.38Å	Aromatic
C15	C11	sing	1.40Å	1.40Å	Aromatic
C14	N3	sing	1.32Å	1.30Å	Aromatic
C4	C3	doub	1.36Å	1.38Å	Aromatic
C6	N2	doub	1.33Å	1.36Å	Aromatic
C6	C10	sing	1.42Å	1.43Å	Aromatic
N2	C7	sing	1.32Å	1.33Å	Aromatic
O	C1	sing	1.43Å	1.44Å
C3	C10	sing	1.41Å	1.43Å	Aromatic
C3	C1	sing	1.51Å	1.54Å
C10	C9	doub	1.41Å	1.41Å	Aromatic
N3	C13	doub	1.32Å	1.34Å	Aromatic
C	C1	sing	1.53Å	1.53Å
C11	C7	sing	1.48Å	1.48Å
C11	C12	doub	1.40Å	1.40Å	Aromatic
C7	C8	doub	1.40Å	1.40Å	Aromatic
C9	C8	sing	1.36Å	1.35Å	Aromatic
C1	C2	sing	1.53Å	1.53Å
C13	C12	sing	1.38Å	1.38Å	Aromatic
C2	H1	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C2	H3	sing	1.09Å	1.10Å
C8	H4	sing	1.08Å	1.08Å
C9	H5	sing	1.08Å	1.08Å
C12	H6	sing	1.08Å	1.08Å
C13	H7	sing	1.08Å	1.08Å
C15	H8	sing	1.08Å	1.08Å
O	H9	sing	0.97Å	0.95Å
C	H10	sing	1.09Å	1.10Å
C	H11	sing	1.09Å	1.10Å
C	H12	sing	1.09Å	1.10Å
N1	H13	sing	0.97Å	1.00Å
N1	H14	sing	0.97Å	1.00Å
C4	H15	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F	C14	C15	117.1°	119.6°
F	C14	N3	114.8°	119.6°
N1	C5	N	120.3°	120.1°
N1	C5	C6	117.3°	120.1°
C5	N1	H13	109.5°	120.0°
C5	N1	H14	109.5°	120.0°
C5	N	C4	119.5°	122.7°
N	C5	C6	122.4°	119.8°
N	C4	C3	123.5°	121.8°
N	C4	H15	118.3°	119.1°
C5	C6	N2	119.4°	121.8°
C5	C6	C10	118.1°	118.2°
C14	C15	C11	116.0°	119.0°
C15	C14	N3	128.0°	120.8°
C14	C15	H8	122.0°	120.5°
C15	C11	C7	120.4°	120.8°
C15	C11	C12	117.9°	118.2°
C11	C15	H8	122.0°	120.5°
C14	N3	C13	115.1°	122.0°
C4	C3	C10	118.3°	118.9°
C4	C3	C1	120.0°	120.5°
C3	C4	H15	118.2°	119.1°
N2	C6	C10	122.3°	120.0°
C6	N2	C7	118.6°	121.2°
C6	C10	C3	117.9°	118.5°
C6	C10	C9	116.4°	119.4°
N2	C7	C11	116.3°	119.2°
N2	C7	C8	122.6°	121.5°
O	C1	C3	109.4°	109.5°
O	C1	C	107.6°	109.5°
O	C1	C2	106.1°	109.5°
C1	O	H9	109.5°	114.0°
C10	C3	C1	121.3°	120.6°
C3	C10	C9	125.7°	122.2°
C3	C1	C	111.8°	109.5°
C3	C1	C2	112.3°	109.4°
C10	C9	C8	120.3°	118.0°
C10	C9	H5	119.9°	121.0°
N3	C13	C12	123.7°	120.9°
N3	C13	H7	118.2°	119.6°
C	C1	C2	109.4°	109.5°
C1	C	H10	109.5°	109.4°
C1	C	H11	109.5°	109.5°
C1	C	H12	109.4°	109.4°
C7	C11	C12	121.6°	120.9°
C11	C7	C8	121.1°	119.3°
C11	C12	C13	119.2°	119.1°
C11	C12	H6	120.4°	120.4°
C7	C8	C9	119.6°	119.9°
C7	C8	H4	120.2°	120.1°
C9	C8	H4	120.2°	120.1°
C8	C9	H5	119.8°	121.0°
C1	C2	H1	109.5°	109.5°
C1	C2	H2	109.5°	109.4°
C1	C2	H3	109.5°	109.5°
C13	C12	H6	120.4°	120.5°
C12	C13	H7	118.2°	119.5°
H1	C2	H2	109.5°	109.5°
H1	C2	H3	109.5°	109.4°
H2	C2	H3	109.4°	109.5°
H10	C	H11	109.5°	109.5°
H10	C	H12	109.5°	109.4°
H11	C	H12	109.5°	109.5°
H13	N1	H14	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F	C14	C15	N3	175.6°	179.7°
F	C14	C15	C11	179.8°	179.7°
F	C14	N3	C13	179.2°	180.0°
F	C14	C15	H8	0.1°	0.4°
N1	C5	N	C6	179.9°	180.0°
N1	C5	N	C4	174.8°	179.7°
N1	C5	C6	N2	1.1°	0.0°
N1	C5	C6	C10	174.5°	180.0°
C5	N1	H13	H14	120.0°	180.0°
C5	N	C4	C3	1.3°	0.5°
N	C5	C6	N2	179.0°	180.0°
N	C5	C6	C10	5.3°	0.0°
N	C5	N1	H13	0.0°	180.0°
N	C5	N1	H14	120.0°	0.0°
C5	N	C4	H15	178.7°	180.0°
C4	N	C5	C6	5.1°	0.3°
N	C4	C3	H15	180.0°	179.5°
N	C4	C3	C10	1.9°	0.5°
N	C4	C3	C1	171.3°	179.7°
C5	C6	N2	C10	175.5°	180.0°
C5	C6	N2	C7	175.0°	180.0°
C5	C6	C10	C3	1.9°	0.0°
C5	C6	C10	C9	177.2°	180.0°
C6	C5	N1	H13	179.8°	0.0°
C6	C5	N1	H14	60.1°	180.0°
C14	C15	C11	H8	180.0°	179.9°
C15	C14	N3	C13	3.5°	0.3°
C14	C15	C11	C7	179.6°	180.0°
C14	C15	C11	C12	3.1°	0.2°
C11	C15	C14	N3	4.5°	0.1°
C15	C11	C7	N2	14.1°	179.8°
C15	C11	C7	C12	177.2°	179.8°
C15	C11	C7	C8	163.7°	0.2°
C15	C11	C12	C13	1.3°	0.3°
C15	C11	C12	H6	178.7°	179.8°
C14	N3	C13	C12	1.2°	0.3°
C14	N3	C13	H7	178.8°	179.7°
N3	C14	C15	H8	175.5°	180.0°
C4	C3	C10	C6	1.5°	0.2°
C4	C3	C1	O	135.0°	0.2°
C4	C3	C10	C1	173.1°	179.8°
C4	C3	C10	C9	179.5°	179.7°
C4	C3	C1	C	15.8°	120.2°
C4	C3	C1	C2	107.6°	119.7°
N2	C6	C10	C3	177.4°	180.0°
N2	C6	C10	C9	1.7°	0.0°
C6	N2	C7	C11	177.6°	180.0°
C6	N2	C7	C8	0.2°	0.0°
C10	C6	N2	C7	0.5°	0.0°
C6	C10	C3	C9	179.0°	179.9°
C6	C10	C3	C1	171.6°	180.0°
C6	C10	C9	C8	4.6°	0.0°
C6	C10	C9	H5	175.4°	180.0°
N2	C7	C11	C8	177.8°	179.9°
N2	C7	C11	C12	168.7°	0.1°
N2	C7	C8	C9	3.2°	0.0°
N2	C7	C8	H4	176.8°	179.9°
O	C1	C3	C10	52.0°	180.0°
O	C1	C3	C	119.2°	120.0°
O	C1	C3	C2	117.5°	120.0°
O	C1	C	C2	114.8°	120.0°
O	C1	C2	H1	180.0°	173.2°
O	C1	C2	H2	60.0°	66.8°
O	C1	C2	H3	60.0°	53.3°
O	C1	C	H10	180.0°	173.6°
O	C1	C	H11	60.0°	53.6°
O	C1	C	H12	60.0°	66.5°
C10	C3	C1	C	171.2°	60.0°
C3	C10	C9	C8	174.4°	180.0°
C10	C3	C1	C2	65.4°	60.0°
C3	C10	C9	H5	5.6°	0.0°
C10	C3	C4	H15	178.1°	180.0°
C1	C3	C10	C9	7.4°	0.1°
C3	C1	C	C2	125.0°	120.0°
C3	C1	C2	H1	60.6°	53.2°
C3	C1	C2	H2	59.5°	173.3°
C3	C1	C2	H3	179.4°	66.7°
C3	C1	O	H9	180.0°	60.1°
C3	C1	C	H10	59.8°	53.6°
C3	C1	C	H11	179.8°	66.4°
C3	C1	C	H12	60.2°	173.5°
C1	C3	C4	H15	8.7°	0.3°
C10	C9	C8	C7	5.4°	0.0°
C10	C9	C8	H5	180.0°	180.0°
C10	C9	C8	H4	174.6°	180.0°
N3	C13	C12	C11	0.3°	0.0°
N3	C13	C12	H7	180.0°	180.0°
N3	C13	C12	H6	179.7°	179.9°
C	C1	C2	H1	64.2°	66.8°
C	C1	C2	H2	175.8°	53.3°
C	C1	C2	H3	55.9°	173.3°
C	C1	O	H9	58.3°	59.9°
C1	C	H10	H11	120.0°	120.0°
C1	C	H10	H12	120.0°	119.9°
C1	C	H11	H12	120.0°	120.0°
C11	C7	C8	C9	174.5°	179.9°
C7	C11	C12	C13	178.6°	180.0°
C11	C7	C8	H4	5.5°	0.0°
C7	C11	C12	H6	1.4°	0.1°
C7	C11	C15	H8	0.3°	0.1°
C12	C11	C7	C8	13.5°	180.0°
C11	C12	C13	H6	180.0°	179.9°
C11	C12	C13	H7	179.7°	180.0°
C12	C11	C15	H8	176.9°	179.7°
C7	C8	C9	H4	180.0°	179.9°
C7	C8	C9	H5	174.6°	180.0°
C1	C2	H1	H2	120.0°	120.0°
C1	C2	H1	H3	120.0°	120.0°
C1	C2	H2	H3	120.0°	120.0°
C2	C1	O	H9	58.7°	180.0°
C2	C1	C	H10	65.2°	66.4°
C2	C1	C	H11	54.8°	173.6°
C2	C1	C	H12	174.8°	53.5°
H1	C2	H2	H3	120.0°	120.0°
H4	C8	C9	H5	5.4°	0.0°
H6	C12	C13	H7	0.3°	0.1°
H10	C	H11	H12	120.0°	120.0°

Release date:	2019-11-06
Definition date:	2019-04-05
Last modified:	2019-11-01
Release status:	REL
Processing site:	RCSB
Derived from:	6RA7