DF8

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N	N1	sing	1.37Å	1.41Å
N3	C2	sing	1.39Å	1.34Å
N2	C1	sing	1.36Å	1.39Å	Aromatic
N2	C	doub	1.31Å	1.31Å	Aromatic
N1	C	sing	1.38Å	1.36Å
C2	C1	doub	1.40Å	1.40Å	Aromatic
C2	N4	sing	1.33Å	1.35Å	Aromatic
C1	C4	sing	1.40Å	1.39Å	Aromatic
C	N6	sing	1.37Å	1.37Å	Aromatic
C7	O1	sing	1.43Å	1.42Å
C7	C6	sing	1.53Å	1.52Å
O	C6	sing	1.44Å	1.45Å
O	C5	sing	1.44Å	1.41Å
N4	C3	doub	1.32Å	1.34Å	Aromatic
C4	N6	sing	1.38Å	1.38Å	Aromatic
C4	N5	doub	1.33Å	1.34Å	Aromatic
N6	C5	sing	1.47Å	1.45Å
C6	C8	sing	1.54Å	1.53Å
C3	N5	sing	1.32Å	1.33Å	Aromatic
C5	C9	sing	1.55Å	1.53Å
C8	C9	sing	1.55Å	1.54Å
C8	O2	sing	1.43Å	1.42Å
C9	O3	sing	1.43Å	1.42Å
O3	H1	sing	0.97Å	0.95Å
C5	H2	sing	1.09Å	1.10Å
C6	H3	sing	1.09Å	1.10Å
N1	H4	sing	0.97Å	1.00Å
C7	H5	sing	1.09Å	1.10Å
C7	H6	sing	1.09Å	1.10Å
C8	H7	sing	1.09Å	1.10Å
C9	H8	sing	1.09Å	1.10Å
N3	H9	sing	0.97Å	1.00Å
N3	H10	sing	0.97Å	1.00Å
N	H11	sing	1.01Å	1.00Å
N	H12	sing	1.01Å	1.00Å
C3	H13	sing	1.08Å	1.08Å
O1	H14	sing	0.97Å	0.95Å
O2	H15	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N	N1	C	119.0°	120.0°
N	N1	H4	107.0°	120.0°
N1	N	H11	109.5°	111.0°
N1	N	H12	109.4°	111.0°
N3	C2	C1	123.7°	120.7°
N3	C2	N4	118.7°	120.7°
C2	N3	H9	109.5°	120.0°
C2	N3	H10	109.5°	120.0°
C1	N2	C	103.5°	109.4°
N2	C1	C2	132.2°	134.6°
N2	C1	C4	110.5°	107.3°
N2	C	N1	122.0°	125.1°
N2	C	N6	114.4°	109.8°
N1	C	N6	123.6°	125.1°
C	N1	H4	107.0°	120.0°
C1	C2	N4	117.6°	118.5°
C2	C1	C4	117.2°	118.2°
C2	N4	C3	118.8°	121.1°
C1	C4	N6	106.1°	106.2°
C1	C4	N5	126.4°	119.1°
C	N6	C4	105.5°	107.4°
C	N6	C5	127.8°	126.3°
O1	C7	C6	112.0°	109.5°
O1	C7	H5	108.8°	109.5°
O1	C7	H6	108.9°	109.5°
C7	O1	H14	109.5°	114.0°
C7	C6	O	109.0°	110.0°
C7	C6	C8	115.8°	109.9°
C7	C6	H3	108.3°	109.9°
C6	C7	H5	108.8°	109.5°
C6	C7	H6	108.8°	109.5°
C6	O	C5	109.5°	107.0°
O	C6	C8	106.4°	107.3°
O	C6	H3	109.2°	109.9°
O	C5	N6	108.4°	110.7°
O	C5	C9	105.3°	103.5°
O	C5	H2	110.0°	110.6°
N4	C3	N5	129.0°	122.4°
N4	C3	H13	115.5°	118.8°
N6	C4	N5	127.4°	134.7°
C4	N6	C5	126.7°	126.3°
C4	N5	C3	110.9°	120.6°
N6	C5	C9	115.2°	110.6°
N6	C5	H2	109.4°	110.6°
C6	C8	C9	103.1°	104.2°
C6	C8	O2	110.4°	110.5°
C8	C6	H3	108.0°	109.9°
C6	C8	H7	110.1°	110.5°
N5	C3	H13	115.5°	118.8°
C5	C9	C8	100.8°	102.1°
C5	C9	O3	110.1°	110.9°
C9	C5	H2	108.4°	110.6°
C5	C9	H8	109.9°	111.0°
C9	C8	O2	111.0°	110.5°
C8	C9	O3	114.3°	110.9°
C9	C8	H7	110.1°	110.5°
C8	C9	H8	109.8°	110.9°
O2	C8	H7	111.8°	110.5°
C8	O2	H15	109.5°	114.0°
C9	O3	H1	109.5°	114.0°
O3	C9	H8	111.4°	110.9°
H5	C7	H6	109.5°	109.5°
H9	N3	H10	109.5°	120.0°
H11	N	H12	109.5°	111.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N	N1	C	N2	23.2°	0.0°
N	N1	C	H4	121.4°	180.0°
N	N1	C	N6	156.5°	179.4°
N1	N	H11	H12	120.0°	123.9°
N3	C2	C1	N2	4.8°	0.1°
N3	C2	C1	N4	179.9°	179.9°
N3	C2	C1	C4	179.0°	180.0°
N3	C2	N4	C3	179.5°	179.9°
C2	N3	H9	H10	120.0°	180.0°
C1	N2	C	N1	179.4°	180.0°
N2	C1	C2	C4	176.2°	179.9°
N2	C1	C2	N4	175.1°	180.0°
C1	N2	C	N6	0.3°	0.5°
N2	C1	C4	N6	0.8°	0.0°
N2	C1	C4	N5	176.0°	179.8°
N2	C	N1	N6	179.7°	179.4°
C	N2	C1	C2	177.1°	179.8°
C	N2	C1	C4	0.7°	0.3°
N2	C	N6	C4	0.1°	0.5°
N2	C	N6	C5	178.7°	179.5°
N2	C	N1	H4	98.1°	180.0°
N1	C	N6	C4	179.9°	180.0°
N1	C	N6	C5	1.5°	0.0°
C	N1	N	H11	180.0°	56.1°
C	N1	N	H12	60.0°	180.0°
C1	C2	N4	C3	0.6°	0.1°
C2	C1	C4	N6	177.8°	179.9°
C2	C1	C4	N5	1.0°	0.2°
C1	C2	N3	H9	179.9°	0.0°
C1	C2	N3	H10	60.1°	180.0°
N4	C2	C1	C4	1.2°	0.0°
C2	N4	C3	N5	0.2°	0.0°
N4	C2	N3	H9	0.0°	180.0°
N4	C2	N3	H10	120.0°	0.0°
C2	N4	C3	H13	179.8°	180.0°
C1	C4	N6	C	0.5°	0.3°
C1	C4	N6	N5	176.8°	179.7°
C1	C4	N6	C5	179.1°	179.7°
C1	C4	N5	C3	0.2°	0.3°
C	N6	C5	O	56.9°	39.2°
C	N6	C4	C5	178.6°	179.9°
C	N6	C4	N5	176.2°	180.0°
C	N6	C5	C9	60.7°	74.9°
C	N6	C5	H2	176.9°	162.2°
N6	C	N1	H4	82.1°	0.6°
O1	C7	C6	H5	120.4°	120.0°
O1	C7	C6	H6	120.4°	120.0°
O1	C7	C6	O	65.0°	67.1°
O1	C7	C6	C8	54.9°	175.0°
O1	C7	C6	H3	176.3°	54.0°
O1	C7	H5	H6	118.9°	120.0°
C7	C6	O	C8	125.5°	119.5°
C7	C6	O	H3	118.1°	121.1°
C7	C6	O	C5	132.3°	146.0°
C7	C6	C8	H3	121.6°	121.0°
C7	C6	C8	C9	103.5°	121.6°
C7	C6	C8	O2	137.9°	119.7°
C6	C7	H5	H6	118.8°	120.0°
C7	C6	C8	H7	13.9°	2.9°
C6	C7	O1	H14	180.0°	180.0°
C6	O	C5	N6	152.7°	158.6°
O	C6	C8	H3	117.1°	119.4°
C6	O	C5	C9	28.9°	40.1°
O	C6	C8	C9	17.8°	2.0°
O	C6	C8	O2	100.8°	120.7°
C6	O	C5	H2	87.7°	78.4°
O	C6	C7	H5	174.6°	172.9°
O	C6	C7	H6	55.4°	52.9°
O	C6	C8	H7	135.2°	116.7°
O	C5	N6	C4	124.8°	140.9°
O	C5	N6	C9	117.6°	114.1°
O	C5	N6	H2	119.9°	123.0°
C5	O	C6	C8	6.7°	26.5°
O	C5	C9	H2	117.7°	118.5°
O	C5	C9	C8	38.6°	37.0°
O	C5	C9	O3	159.7°	155.2°
C5	O	C6	H3	109.6°	92.9°
O	C5	C9	H8	77.2°	81.1°
N4	C3	N5	C4	0.4°	0.2°
N4	C3	N5	H13	180.0°	180.0°
N6	C4	N5	C3	176.3°	180.0°
C4	N6	C5	C9	117.6°	105.0°
C4	N6	C5	H2	4.9°	17.9°
N5	C4	N6	C5	2.4°	0.0°
C4	N5	C3	H13	179.6°	179.8°
N6	C5	C9	H2	123.0°	122.9°
N6	C5	C9	C8	157.9°	155.6°
N6	C5	C9	O3	81.0°	86.2°
N6	C5	C9	H8	42.1°	37.5°
C6	C8	C9	C5	33.3°	20.9°
C6	C8	C9	O2	118.2°	118.7°
C6	C8	C9	H7	117.5°	118.7°
C6	C8	O2	H7	123.0°	122.6°
C6	C8	C9	O3	151.3°	139.1°
C8	C6	C7	H5	65.5°	55.0°
C8	C6	C7	H6	175.2°	65.0°
C6	C8	C9	H8	82.6°	97.3°
C6	C8	O2	H15	180.0°	61.4°
C5	C9	C8	O3	118.0°	118.2°
C5	C9	C8	H8	115.9°	118.2°
C5	C9	C8	O2	84.8°	97.8°
C5	C9	O3	H8	122.2°	123.7°
C5	C9	O3	H1	180.0°	180.0°
C5	C9	C8	H7	150.8°	139.6°
C9	C8	O2	H7	123.4°	122.7°
C8	C9	O3	H8	125.2°	123.6°
C8	C9	O3	H1	67.4°	67.3°
C8	C9	C5	H2	79.1°	81.5°
C9	C8	C6	H3	134.9°	117.4°
C9	C8	O2	H15	66.3°	176.2°
O2	C8	C9	O3	33.2°	20.4°
O2	C8	C6	H3	16.3°	1.3°
O2	C8	C9	H8	159.2°	144.0°
O3	C9	C5	H2	41.9°	36.7°
O3	C9	C8	H7	91.2°	102.3°
H1	O3	C9	H8	57.8°	56.3°
H2	C5	C9	H8	165.1°	160.4°
H3	C6	C7	H5	56.0°	66.0°
H3	C6	C7	H6	63.3°	174.0°
H3	C6	C8	H7	107.6°	123.9°
H4	N1	N	H11	58.6°	124.0°
H4	N1	N	H12	61.4°	0.0°
H5	C7	O1	H14	59.6°	60.0°
H6	C7	O1	H14	59.6°	60.0°
H7	C8	C9	H8	34.8°	21.3°
H7	C8	O2	H15	57.1°	61.2°

Release date:	2019-01-30
Definition date:	2018-01-17
Last modified:	2020-05-27
Release status:	REL
Processing site:	RCSB
Derived from:	6FI6