DDF

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C2	sing	1.36Å	1.30Å	Aromatic
N1	C8A	sing	1.37Å	1.37Å	Aromatic
N1	HN1	sing	0.97Å	1.02Å
C2	NA2	sing	1.37Å	1.23Å
C2	N3	doub	1.32Å	1.44Å	Aromatic
NA2	HN21	sing	0.97Å	1.02Å
NA2	HN22	sing	0.97Å	1.02Å
N3	C4	sing	1.34Å	1.33Å	Aromatic
C4	O4	doub	1.22Å	1.25Å
C4	C4A	sing	1.41Å	1.41Å	Aromatic
C4A	C5	sing	1.50Å	1.54Å
C4A	C8A	doub	1.36Å	1.30Å	Aromatic
C5	C6	sing	1.53Å	1.43Å
C5	H51	sing	1.09Å	1.12Å
C5	H52	sing	1.09Å	1.11Å
C6	C7	sing	1.53Å	1.46Å
C6	C9	sing	1.53Å	1.53Å
C6	H6	sing	1.09Å	1.12Å
C7	N8	sing	1.47Å	1.43Å
C7	H71	sing	1.09Å	1.12Å
C7	H72	sing	1.09Å	1.12Å
N8	C8A	sing	1.38Å	1.43Å
N8	HN8	sing	0.97Å	1.02Å
C9	C10	sing	1.53Å	1.48Å
C9	H91	sing	1.09Å	1.11Å
C9	H92	sing	1.09Å	1.12Å
C10	C14	sing	1.51Å	1.56Å
C10	H101	sing	1.09Å	1.12Å
C10	H102	sing	1.09Å	1.11Å
C11	C12	doub	1.40Å	1.38Å	Aromatic
C11	C16	sing	1.39Å	1.38Å	Aromatic
C11	C	sing	1.48Å	1.54Å
C12	C13	sing	1.38Å	1.44Å	Aromatic
C12	H12	sing	1.08Å	1.10Å
C13	C14	doub	1.38Å	1.45Å	Aromatic
C13	H13	sing	1.08Å	1.10Å
C14	C15	sing	1.38Å	1.41Å	Aromatic
C15	C16	doub	1.38Å	1.45Å	Aromatic
C15	H15	sing	1.08Å	1.10Å
C16	H16	sing	1.08Å	1.10Å
C	O	doub	1.22Å	1.30Å
C	N	sing	1.35Å	1.37Å
N	CA	sing	1.46Å	1.36Å
N	HN	sing	0.97Å	1.02Å
CA	CB	sing	1.53Å	1.44Å
CA	CT	sing	1.51Å	1.31Å
CA	HA	sing	1.09Å	1.11Å
CB	CG	sing	1.53Å	1.45Å
CB	HB1	sing	1.09Å	1.12Å
CB	HB2	sing	1.09Å	1.11Å
CG	CD	sing	1.51Å	1.35Å
CG	HG1	sing	1.09Å	1.11Å
CG	HG2	sing	1.09Å	1.12Å
CD	OE1	doub	1.21Å	1.37Å
CD	OE2	sing	1.34Å	1.34Å
OE2	HOE2	sing	0.97Å	0.95Å
CT	O1	doub	1.21Å	1.27Å
CT	O2	sing	1.34Å	1.28Å
O2	HO2	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	N1	C8A	120.8°	120.2°
C2	N1	HN1	108.2°	119.9°
N1	C2	NA2	125.5°	119.5°
N1	C2	N3	119.2°	121.1°
C8A	N1	HN1	108.1°	119.9°
N1	C8A	C4A	121.4°	119.2°
N1	C8A	N8	114.2°	119.4°
NA2	C2	N3	115.4°	119.4°
C2	NA2	HN21	125.5°	120.0°
C2	NA2	HN22	106.5°	120.0°
C2	N3	C4	119.4°	120.9°
HN21	NA2	HN22	106.7°	120.0°
N3	C4	O4	118.9°	120.1°
N3	C4	C4A	118.8°	119.8°
O4	C4	C4A	122.4°	120.1°
C4	C4A	C5	116.6°	119.3°
C4	C4A	C8A	120.4°	118.7°
C5	C4A	C8A	122.8°	121.9°
C4A	C5	C6	110.9°	110.4°
C4A	C5	H51	111.7°	109.3°
C4A	C5	H52	111.7°	109.3°
C4A	C8A	N8	123.8°	121.4°
C6	C5	H51	111.6°	109.3°
C6	C5	H52	111.7°	109.4°
C5	C6	C7	111.2°	108.6°
C5	C6	C9	107.6°	109.8°
C5	C6	H6	110.5°	109.6°
H51	C5	H52	98.7°	109.1°
C7	C6	C9	111.8°	109.6°
C7	C6	H6	106.1°	109.6°
C6	C7	N8	120.8°	107.8°
C6	C7	H71	108.2°	109.8°
C6	C7	H72	108.2°	109.8°
C9	C6	H6	109.8°	109.5°
C6	C9	C10	108.4°	109.5°
C6	C9	H91	112.6°	109.5°
C6	C9	H92	112.6°	109.4°
N8	C7	H71	108.2°	109.8°
N8	C7	H72	108.2°	109.8°
C7	N8	C8A	112.0°	119.2°
C7	N8	HN8	111.3°	120.4°
H71	C7	H72	101.7°	109.9°
C8A	N8	HN8	111.3°	120.4°
C10	C9	H91	112.6°	109.5°
C10	C9	H92	112.6°	109.4°
C9	C10	C14	108.6°	109.5°
C9	C10	H101	112.5°	109.5°
C9	C10	H102	112.5°	109.4°
H91	C9	H92	97.9°	109.4°
C14	C10	H101	112.5°	109.5°
C14	C10	H102	112.6°	109.5°
C10	C14	C13	119.1°	119.8°
C10	C14	C15	125.4°	119.9°
H101	C10	H102	97.9°	109.5°
C12	C11	C16	116.4°	119.7°
C12	C11	C	123.0°	120.1°
C11	C12	C13	122.4°	119.9°
C11	C12	H12	116.6°	120.1°
C16	C11	C	120.6°	120.1°
C11	C16	C15	124.1°	119.9°
C11	C16	H16	115.5°	120.1°
C11	C	O	120.1°	120.0°
C11	C	N	114.8°	120.0°
C13	C12	H12	121.0°	120.0°
C12	C13	C14	121.3°	120.1°
C12	C13	H13	118.7°	119.9°
C14	C13	H13	120.0°	120.0°
C13	C14	C15	115.5°	120.3°
C14	C15	C16	120.3°	120.1°
C14	C15	H15	118.4°	120.0°
C16	C15	H15	121.4°	119.9°
C15	C16	H16	120.4°	120.1°
O	C	N	124.8°	120.0°
C	N	CA	131.6°	120.0°
C	N	HN	114.7°	120.0°
CA	N	HN	113.7°	120.0°
N	CA	CB	112.5°	109.4°
N	CA	CT	107.1°	109.5°
N	CA	HA	108.9°	109.4°
CB	CA	CT	109.3°	109.5°
CB	CA	HA	106.9°	109.4°
CA	CB	CG	106.5°	109.5°
CA	CB	HB1	113.3°	109.4°
CA	CB	HB2	113.3°	109.4°
CT	CA	HA	112.2°	109.5°
CA	CT	O1	120.7°	120.0°
CA	CT	O2	112.3°	120.0°
CG	CB	HB1	113.3°	109.5°
CG	CB	HB2	113.4°	109.5°
CB	CG	CD	101.4°	109.5°
CB	CG	HG1	115.3°	109.5°
CB	CG	HG2	115.2°	109.5°
HB1	CB	HB2	97.2°	109.4°
CD	CG	HG1	115.3°	109.5°
CD	CG	HG2	115.3°	109.4°
CG	CD	OE1	108.0°	120.0°
CG	CD	OE2	121.5°	120.0°
HG1	CG	HG2	95.2°	109.5°
OE1	CD	OE2	130.5°	119.9°
CD	OE2	HOE2	121.5°	120.0°
O1	CT	O2	126.8°	120.0°
CT	O2	HO2	112.3°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	N1	C8A	HN1	125.3°	179.5°
N1	C2	NA2	N3	179.2°	179.8°
N1	C2	NA2	HN21	180.0°	179.8°
N1	C2	NA2	HN22	54.7°	0.6°
N1	C2	N3	C4	0.2°	0.1°
C2	N1	C8A	C4A	0.2°	0.7°
C2	N1	C8A	N8	172.2°	179.5°
C8A	N1	C2	NA2	179.4°	179.8°
C8A	N1	C2	N3	0.2°	0.4°
N1	C8A	C4A	C4	1.1°	0.7°
N1	C8A	C4A	C5	173.4°	179.0°
N1	C8A	C4A	N8	171.2°	179.8°
N1	C8A	N8	C7	178.0°	165.8°
N1	C8A	N8	HN8	52.8°	14.2°
HN1	N1	C2	NA2	54.1°	0.3°
HN1	N1	C2	N3	125.0°	180.0°
HN1	N1	C8A	C4A	125.5°	179.7°
HN1	N1	C8A	N8	62.5°	0.1°
C2	NA2	HN21	HN22	125.3°	179.6°
NA2	C2	N3	C4	179.0°	179.9°
N3	C2	NA2	HN21	0.8°	0.0°
N3	C2	NA2	HN22	126.1°	179.6°
C2	N3	C4	O4	178.9°	180.0°
C2	N3	C4	C4A	1.1°	0.1°
N3	C4	O4	C4A	180.0°	179.9°
N3	C4	C4A	C5	173.3°	179.3°
N3	C4	C4A	C8A	1.5°	0.4°
O4	C4	C4A	C5	6.8°	0.6°
O4	C4	C4A	C8A	178.5°	179.7°
C4	C4A	C5	C8A	174.6°	179.8°
C4	C4A	C5	C6	153.6°	159.9°
C4	C4A	C5	H51	81.1°	39.7°
C4	C4A	C5	H52	28.4°	79.7°
C4	C4A	C8A	N8	172.3°	179.5°
C4A	C5	C6	H51	125.3°	120.2°
C4A	C5	C6	H52	125.3°	120.3°
C4A	C5	H51	H52	117.6°	119.5°
C4A	C5	C6	C7	41.4°	50.2°
C4A	C5	C6	C9	81.3°	170.1°
C4A	C5	C6	H6	158.9°	69.6°
C5	C4A	C8A	N8	2.2°	0.8°
C8A	C4A	C5	C6	21.0°	20.3°
C8A	C4A	C5	H51	104.2°	140.6°
C8A	C4A	C5	H52	146.3°	100.1°
C4A	C8A	N8	C7	6.3°	14.0°
C4A	C8A	N8	HN8	119.0°	166.0°
C6	C5	H51	H52	117.6°	119.6°
C5	C6	C7	C9	120.2°	120.0°
C5	C6	C7	H6	120.1°	119.8°
C5	C6	C9	H6	120.3°	120.4°
C5	C6	C7	N8	51.3°	62.0°
C5	C6	C7	H71	74.0°	57.6°
C5	C6	C7	H72	176.6°	178.4°
C5	C6	C9	C10	66.4°	179.2°
C5	C6	C9	H91	58.9°	60.7°
C5	C6	C9	H92	168.4°	59.3°
H51	C5	C6	C7	83.8°	170.4°
H51	C5	C6	C9	153.5°	69.7°
H51	C5	C6	H6	33.6°	50.7°
H52	C5	C6	C7	166.7°	70.2°
H52	C5	C6	C9	44.0°	49.7°
H52	C5	C6	H6	75.8°	170.1°
C7	C6	C9	H6	117.4°	120.3°
C6	C7	N8	H71	125.3°	119.5°
C6	C7	N8	H72	125.3°	119.6°
C6	C7	H71	H72	113.8°	120.9°
C6	C7	N8	C8A	31.5°	44.6°
C6	C7	N8	HN8	93.8°	135.4°
C7	C6	C9	C10	171.3°	59.9°
C7	C6	C9	H91	63.4°	180.0°
C7	C6	C9	H92	46.1°	60.0°
C9	C6	C7	N8	68.9°	178.0°
C9	C6	C7	H71	165.8°	62.4°
C9	C6	C7	H72	56.4°	58.4°
C6	C9	C10	H91	125.3°	120.1°
C6	C9	C10	H92	125.2°	119.9°
C6	C9	H91	H92	118.5°	119.9°
C6	C9	C10	C14	158.4°	179.9°
C6	C9	C10	H101	76.4°	59.9°
C6	C9	C10	H102	33.1°	60.1°
H6	C6	C7	N8	171.4°	57.8°
H6	C6	C7	H71	46.1°	177.3°
H6	C6	C7	H72	63.3°	61.8°
H6	C6	C9	C10	53.9°	60.4°
H6	C6	C9	H91	179.2°	59.7°
H6	C6	C9	H92	71.3°	179.7°
N8	C7	H71	H72	113.8°	120.9°
C7	N8	C8A	HN8	125.3°	180.0°
H71	C7	N8	C8A	93.8°	74.9°
H71	C7	N8	HN8	140.9°	105.1°
H72	C7	N8	C8A	156.8°	164.2°
H72	C7	N8	HN8	31.5°	15.8°
C10	C9	H91	H92	118.5°	119.9°
C9	C10	C14	H101	125.2°	120.0°
C9	C10	C14	H102	125.3°	120.0°
C9	C10	H101	H102	118.5°	119.9°
C9	C10	C14	C13	161.8°	90.0°
C9	C10	C14	C15	16.8°	90.2°
H91	C9	C10	C14	33.1°	59.9°
H91	C9	C10	H101	158.4°	179.9°
H91	C9	C10	H102	92.2°	60.1°
H92	C9	C10	C14	76.4°	60.0°
H92	C9	C10	H101	48.8°	60.0°
H92	C9	C10	H102	158.3°	180.0°
C14	C10	H101	H102	118.5°	120.0°
C10	C14	C13	C12	178.4°	180.0°
C10	C14	C13	C15	178.8°	179.8°
C10	C14	C13	H13	1.6°	0.0°
C10	C14	C15	C16	178.8°	179.7°
C10	C14	C15	H15	1.3°	0.2°
H101	C10	C14	C13	72.9°	30.0°
H101	C10	C14	C15	108.4°	149.8°
H102	C10	C14	C13	36.5°	150.0°
H102	C10	C14	C15	142.1°	29.7°
C12	C11	C16	C	178.9°	179.9°
C11	C12	C13	H12	180.0°	179.9°
C11	C12	C13	C14	0.7°	0.1°
C11	C12	C13	H13	179.3°	180.0°
C12	C11	C16	C15	0.1°	0.3°
C12	C11	C16	H16	179.9°	180.0°
C12	C11	C	O	17.0°	0.1°
C12	C11	C	N	169.3°	180.0°
C16	C11	C12	C13	0.4°	0.0°
C16	C11	C12	H12	179.6°	179.9°
C11	C16	C15	C14	0.3°	0.6°
C11	C16	C15	H16	180.0°	179.7°
C11	C16	C15	H15	179.7°	179.9°
C16	C11	C	O	161.8°	180.0°
C16	C11	C	N	11.9°	0.1°
C	C11	C12	C13	178.4°	179.9°
C	C11	C12	H12	1.6°	0.0°
C	C11	C16	C15	179.0°	179.8°
C	C11	C16	H16	1.0°	0.1°
C11	C	O	N	173.0°	179.9°
C11	C	N	CA	170.2°	180.0°
C11	C	N	HN	9.9°	0.0°
C12	C13	C14	H13	180.0°	180.0°
C12	C13	C14	C15	0.4°	0.2°
H12	C12	C13	C14	179.3°	180.0°
H12	C12	C13	H13	0.7°	0.0°
C13	C14	C15	C16	0.1°	0.5°
C13	C14	C15	H15	179.9°	180.0°
H13	C13	C14	C15	179.6°	179.8°
C14	C15	C16	H15	180.0°	179.5°
C14	C15	C16	H16	179.6°	179.8°
H15	C15	C16	H16	0.3°	0.3°
O	C	N	CA	16.5°	0.1°
O	C	N	HN	163.5°	179.9°
C	N	CA	HN	180.0°	180.0°
C	N	CA	CB	71.3°	150.0°
C	N	CA	CT	168.6°	89.9°
C	N	CA	HA	47.0°	30.1°
N	CA	CB	CT	118.9°	120.1°
N	CA	CB	HA	119.5°	119.9°
N	CA	CT	HA	119.5°	120.0°
N	CA	CB	CG	109.7°	60.0°
N	CA	CB	HB1	15.5°	60.1°
N	CA	CB	HB2	125.0°	180.0°
N	CA	CT	O1	33.3°	150.0°
N	CA	CT	O2	142.0°	30.0°
HN	N	CA	CB	108.7°	30.0°
HN	N	CA	CT	11.4°	90.0°
HN	N	CA	HA	133.0°	150.0°
CB	CA	CT	HA	118.4°	120.0°
CA	CB	CG	HB1	125.2°	120.0°
CA	CB	CG	HB2	125.2°	120.0°
CA	CB	HB1	HB2	119.2°	119.9°
CA	CB	CG	CD	168.1°	180.0°
CA	CB	CG	HG1	66.6°	60.0°
CA	CB	CG	HG2	42.8°	60.0°
CB	CA	CT	O1	88.8°	89.9°
CB	CA	CT	O2	95.9°	90.0°
CT	CA	CB	CG	131.4°	180.0°
CT	CA	CB	HB1	103.4°	60.0°
CT	CA	CB	HB2	6.1°	60.0°
CA	CT	O1	O2	174.6°	180.0°
CA	CT	O2	HO2	180.0°	180.0°
HA	CA	CB	CG	9.8°	59.9°
HA	CA	CB	HB1	135.0°	NaN°
HA	CA	CB	HB2	115.5°	60.1°
HA	CA	CT	O1	152.8°	30.1°
HA	CA	CT	O2	22.5°	150.0°
CG	CB	HB1	HB2	119.3°	120.0°
CB	CG	CD	HG1	125.3°	120.0°
CB	CG	CD	HG2	125.2°	120.0°
CB	CG	HG1	HG2	121.1°	120.0°
CB	CG	CD	OE1	140.0°	0.0°
CB	CG	CD	OE2	37.7°	180.0°
HB1	CB	CG	CD	42.9°	60.0°
HB1	CB	CG	HG1	168.2°	180.0°
HB1	CB	CG	HG2	82.4°	60.0°
HB2	CB	CG	CD	66.6°	60.0°
HB2	CB	CG	HG1	58.7°	60.0°
HB2	CB	CG	HG2	168.1°	180.0°
CD	CG	HG1	HG2	121.2°	120.0°
CG	CD	OE1	OE2	177.3°	180.0°
CG	CD	OE2	HOE2	179.9°	180.0°
HG1	CG	CD	OE1	94.8°	120.0°
HG1	CG	CD	OE2	87.6°	60.0°
HG2	CG	CD	OE1	14.7°	120.0°
HG2	CG	CD	OE2	162.9°	60.0°
OE1	CD	OE2	HOE2	2.9°	0.0°
O1	CT	O2	HO2	5.0°	0.0°

Definition date:	1999-07-08
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1DYJ