DS9

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C7	doub	1.22Å	1.22Å
N2	C7	sing	1.31Å	1.34Å
N2	N1	sing	1.36Å	1.33Å
C7	C8	sing	1.46Å	1.50Å
N1	C6	doub	1.27Å	1.33Å
C8	C9	sing	1.39Å	1.39Å	Aromatic
C8	C15	doub	1.41Å	1.38Å	Aromatic
C9	C10	doub	1.39Å	1.39Å	Aromatic
C6	C5	sing	1.52Å	1.52Å
C6	C14	sing	1.47Å	1.47Å
C15	C14	sing	1.44Å	1.36Å	Aromatic
C15	C12	sing	1.41Å	1.40Å	Aromatic
C5	N	sing	1.45Å	1.47Å
C10	F	sing	1.35Å	1.34Å
C10	C11	sing	1.39Å	1.39Å	Aromatic
C14	C13	doub	1.38Å	1.35Å	Aromatic
C12	C11	doub	1.39Å	1.39Å	Aromatic
C12	N3	sing	1.37Å	1.36Å	Aromatic
C13	N3	sing	1.36Å	1.34Å	Aromatic
C13	C1	sing	1.50Å	1.49Å
C	C1	sing	1.53Å	1.52Å
N	C1	sing	1.49Å	1.46Å
N	C4	sing	1.47Å	1.45Å
C1	C2	sing	1.53Å	1.52Å
C4	C3	sing	1.55Å	1.53Å
C2	C3	sing	1.55Å	1.53Å
C2	H1	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C4	H3	sing	1.09Å	1.10Å
C4	H4	sing	1.09Å	1.10Å
C9	H5	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
C11	H10	sing	1.08Å	1.08Å
C3	H11	sing	1.09Å	1.10Å
C3	H12	sing	1.09Å	1.10Å
C5	H13	sing	1.09Å	1.10Å
C5	H14	sing	1.09Å	1.10Å
N2	H15	sing	0.97Å	1.00Å
N3	H16	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C7	N2	117.8°	116.0°
O	C7	C8	115.8°	116.0°
C7	N2	N1	133.9°	136.2°
N2	C7	C8	126.4°	128.1°
C7	N2	H15	113.1°	112.0°
N2	N1	C6	130.1°	131.6°
N1	N2	H15	113.1°	111.9°
C7	C8	C9	119.1°	123.0°
C7	C8	C15	122.7°	120.8°
N1	C6	C5	119.7°	121.7°
N1	C6	C14	126.3°	122.1°
C9	C8	C15	118.3°	116.3°
C8	C9	C10	120.4°	121.0°
C8	C9	H5	119.8°	119.4°
C8	C15	C14	133.9°	131.0°
C8	C15	C12	122.3°	122.6°
C9	C10	F	119.6°	118.5°
C9	C10	C11	120.8°	123.0°
C10	C9	H5	119.8°	119.5°
C5	C6	C14	114.0°	116.2°
C6	C5	N	109.7°	107.5°
C6	C5	H13	109.4°	109.8°
C6	C5	H14	109.4°	109.8°
C6	C14	C15	126.8°	130.2°
C6	C14	C13	123.2°	123.0°
C14	C15	C12	103.8°	106.4°
C15	C14	C13	110.0°	106.8°
C15	C12	C11	118.6°	119.7°
C15	C12	N3	110.2°	107.3°
C5	N	C1	122.9°	112.6°
C5	N	C4	121.5°	117.6°
N	C5	H13	109.4°	109.8°
N	C5	H14	109.4°	109.9°
F	C10	C11	119.6°	118.5°
C10	C11	C12	119.7°	117.4°
C10	C11	H10	120.2°	121.3°
C14	C13	N3	109.7°	109.2°
C14	C13	C1	126.3°	118.4°
C11	C12	N3	131.3°	133.0°
C12	C11	H10	120.2°	121.3°
C12	N3	C13	106.3°	110.3°
C12	N3	H16	126.9°	124.9°
N3	C13	C1	124.0°	132.4°
C13	N3	H16	126.9°	124.8°
C13	C1	C	111.6°	111.2°
C13	C1	N	102.8°	106.5°
C13	C1	C2	111.1°	114.2°
C	C1	N	112.8°	110.5°
C	C1	C2	112.8°	110.5°
C1	C	H7	109.5°	109.5°
C1	C	H8	109.5°	109.5°
C1	C	H9	109.5°	109.4°
C1	N	C4	115.6°	104.0°
N	C1	C2	105.1°	103.5°
N	C4	C3	101.8°	103.4°
N	C4	H3	111.3°	110.6°
N	C4	H4	111.4°	110.7°
C1	C2	C3	105.8°	104.2°
C1	C2	H1	110.4°	110.5°
C1	C2	H2	110.4°	110.5°
C4	C3	C2	109.8°	105.0°
C3	C4	H3	111.4°	110.6°
C3	C4	H4	111.3°	110.6°
C4	C3	H11	109.4°	110.3°
C4	C3	H12	109.4°	110.3°
C3	C2	H1	110.4°	110.5°
C3	C2	H2	110.4°	110.4°
C2	C3	H11	109.4°	110.3°
C2	C3	H12	109.4°	110.4°
H1	C2	H2	109.5°	110.6°
H3	C4	H4	109.5°	110.6°
H7	C	H8	109.4°	109.5°
H7	C	H9	109.5°	109.4°
H8	C	H9	109.5°	109.5°
H11	C3	H12	109.5°	110.4°
H13	C5	H14	109.4°	109.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C7	N2	C8	179.9°	179.9°
O	C7	N2	N1	179.9°	178.4°
O	C7	C8	C9	0.1°	0.3°
O	C7	C8	C15	180.0°	179.8°
O	C7	N2	H15	0.1°	1.8°
C7	N2	N1	H15	180.0°	179.9°
C7	N2	N1	C6	0.4°	1.5°
N2	C7	C8	C9	180.0°	179.8°
N2	C7	C8	C15	0.1°	0.1°
N1	N2	C7	C8	0.0°	1.5°
N2	N1	C6	C5	179.9°	179.5°
N2	N1	C6	C14	0.6°	0.2°
C7	C8	C9	C15	179.9°	179.9°
C7	C8	C9	C10	179.9°	179.7°
C7	C8	C15	C14	0.0°	0.3°
C7	C8	C15	C12	179.8°	179.5°
C7	C8	C9	H5	0.1°	0.3°
C8	C7	N2	H15	179.9°	178.4°
N1	C6	C5	C14	179.4°	179.8°
N1	C6	C14	C15	0.3°	1.4°
N1	C6	C5	N	156.5°	152.4°
N1	C6	C14	C13	179.7°	178.2°
N1	C6	C5	H13	36.5°	32.9°
N1	C6	C5	H14	83.4°	88.1°
C6	N1	N2	H15	179.6°	178.3°
C8	C9	C10	H5	180.0°	180.0°
C9	C8	C15	C14	179.9°	179.8°
C9	C8	C15	C12	0.1°	0.4°
C8	C9	C10	F	179.9°	180.0°
C8	C9	C10	C11	0.1°	0.1°
C15	C8	C9	C10	0.1°	0.2°
C8	C15	C14	C6	0.0°	0.8°
C8	C15	C14	C12	179.8°	179.8°
C8	C15	C14	C13	179.9°	178.9°
C8	C15	C12	C11	0.1°	0.4°
C8	C15	C12	N3	179.8°	179.4°
C15	C8	C9	H5	180.0°	179.9°
C9	C10	F	C11	179.9°	179.9°
C9	C10	C11	C12	0.1°	0.1°
C9	C10	C11	H10	179.9°	179.9°
C5	C6	C14	C15	179.7°	178.3°
C6	C5	N	H13	120.0°	119.5°
C6	C5	N	H14	120.1°	119.5°
C5	C6	C14	C13	0.4°	2.0°
C6	C5	N	C1	54.7°	63.4°
C6	C5	N	C4	124.2°	175.7°
C6	C5	H13	H14	119.9°	120.9°
C6	C14	C15	C13	180.0°	179.7°
C6	C14	C15	C12	179.9°	179.4°
C14	C6	C5	N	22.9°	27.4°
C6	C14	C13	N3	179.9°	179.2°
C6	C14	C13	C1	0.7°	1.4°
C14	C6	C5	H13	142.9°	146.9°
C14	C6	C5	H14	97.2°	92.2°
C14	C15	C12	C11	180.0°	179.8°
C14	C15	C12	N3	0.3°	0.4°
C15	C14	C13	N3	0.1°	1.1°
C15	C14	C13	C1	179.3°	178.3°
C15	C12	C11	C10	0.1°	0.1°
C12	C15	C14	C13	0.1°	0.9°
C15	C12	C11	N3	179.7°	179.8°
C15	C12	N3	C13	0.4°	0.3°
C15	C12	C11	H10	179.9°	179.9°
C15	C12	N3	H16	179.7°	179.7°
C5	N	C1	C13	51.4°	66.6°
C5	N	C1	C	68.9°	54.3°
C5	N	C1	C4	178.9°	128.3°
C5	N	C1	C2	167.8°	172.6°
C5	N	C4	C3	164.4°	167.4°
C5	N	C4	H3	45.6°	74.1°
C5	N	C4	H4	76.9°	48.8°
N	C5	H13	H14	119.9°	121.0°
F	C10	C11	C12	179.8°	180.0°
F	C10	C9	H5	0.1°	0.0°
F	C10	C11	H10	0.2°	0.1°
C10	C11	C12	H10	180.0°	180.0°
C10	C11	C12	N3	179.8°	179.6°
C11	C10	C9	H5	180.0°	179.9°
C14	C13	N3	C12	0.3°	0.9°
C14	C13	N3	C1	179.2°	179.3°
C14	C13	C1	C	99.6°	87.7°
C14	C13	C1	N	21.6°	32.8°
C14	C13	C1	C2	133.5°	146.4°
C14	C13	N3	H16	179.7°	179.1°
C11	C12	N3	C13	179.9°	179.5°
C11	C12	N3	H16	0.0°	0.5°
C12	N3	C13	H16	180.0°	180.0°
C12	N3	C13	C1	179.5°	178.4°
N3	C12	C11	H10	0.2°	0.3°
N3	C13	C1	C	81.3°	91.6°
N3	C13	C1	N	157.4°	148.0°
N3	C13	C1	C2	45.5°	34.3°
C13	C1	C	N	115.2°	118.1°
C13	C1	C	C2	125.9°	127.9°
C13	C1	N	C2	116.3°	120.8°
C13	C1	N	C4	127.5°	165.1°
C13	C1	C2	C3	112.8°	143.3°
C13	C1	C2	H1	127.8°	98.0°
C13	C1	C2	H2	6.6°	24.7°
C13	C1	C	H7	180.0°	173.6°
C13	C1	C	H8	60.0°	53.5°
C13	C1	C	H9	60.0°	66.5°
C1	C13	N3	H16	0.5°	1.6°
C	C1	N	C2	123.3°	118.3°
C	C1	N	C4	112.2°	74.0°
C	C1	C2	C3	121.0°	90.5°
C	C1	C2	H1	1.6°	28.3°
C	C1	C2	H2	119.6°	150.9°
C1	C	H7	H8	120.0°	120.1°
C1	C	H7	H9	120.0°	119.9°
C1	C	H8	H9	120.0°	120.0°
C1	N	C4	C3	14.5°	42.2°
N	C1	C2	C3	2.3°	27.9°
N	C1	C2	H1	121.7°	146.6°
N	C1	C2	H2	117.1°	90.7°
C1	N	C4	H3	133.3°	160.7°
C1	N	C4	H4	104.2°	76.4°
N	C1	C	H7	64.8°	55.5°
N	C1	C	H8	55.2°	64.6°
N	C1	C	H9	175.2°	175.4°
C1	N	C5	H13	174.7°	177.1°
C1	N	C5	H14	65.4°	56.1°
C4	N	C1	C2	11.1°	44.3°
N	C4	C3	H3	118.8°	118.5°
N	C4	C3	H4	118.7°	118.6°
N	C4	C3	C2	12.1°	23.8°
N	C4	H3	H4	123.6°	123.0°
N	C4	C3	H11	107.9°	142.7°
N	C4	C3	H12	132.2°	95.1°
C4	N	C5	H13	4.1°	56.3°
C4	N	C5	H14	115.8°	64.7°
C1	C2	C3	C4	6.3°	2.7°
C1	C2	C3	H1	119.5°	118.7°
C1	C2	C3	H2	119.4°	118.6°
C1	C2	H1	H2	121.7°	122.6°
C2	C1	C	H7	54.1°	58.5°
C2	C1	C	H8	174.1°	178.6°
C2	C1	C	H9	66.0°	61.5°
C1	C2	C3	H11	113.7°	116.2°
C1	C2	C3	H12	126.3°	121.6°
C4	C3	C2	H11	120.0°	118.8°
C4	C3	C2	H12	120.0°	118.9°
C4	C3	C2	H1	113.1°	121.4°
C4	C3	C2	H2	125.7°	116.0°
C3	C4	H3	H4	123.6°	123.0°
C4	C3	H11	H12	119.8°	122.2°
C3	C2	H1	H2	121.7°	122.5°
C2	C3	C4	H3	130.9°	142.3°
C2	C3	C4	H4	106.6°	94.8°
C2	C3	H11	H12	119.9°	122.3°
H1	C2	C3	H11	126.8°	2.6°
H1	C2	C3	H12	6.9°	119.7°
H2	C2	C3	H11	5.7°	125.2°
H2	C2	C3	H12	114.2°	2.9°
H3	C4	C3	H11	10.8°	98.9°
H3	C4	C3	H12	109.0°	23.3°
H4	C4	C3	H11	133.3°	24.0°
H4	C4	C3	H12	13.4°	146.2°
H7	C	H8	H9	120.0°	120.0°

Release date:	2020-12-16
Definition date:	2019-08-23
Last modified:	2020-12-11
Release status:	REL
Processing site:	PDBJ
Derived from:	6KQ6