X99

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	C1	sing	1.51Å	1.34Å
O	C	doub	1.21Å	1.24Å
C1	H1	sing	1.09Å	1.10Å
C1	H1A	sing	1.09Å	1.10Å
C2	C1	sing	1.53Å	1.54Å
C2	N3	sing	1.46Å	1.45Å
C2	H2	sing	1.09Å	1.10Å
C2	H2A	sing	1.09Å	1.10Å
N3	C4	sing	1.35Å	1.34Å
N3	C5	sing	1.35Å	1.35Å
C4	C8	sing	1.48Å	1.51Å
C5	C13	sing	1.48Å	1.51Å
O6	C4	doub	1.21Å	1.22Å
O7	C5	doub	1.21Å	1.23Å
C8	C13	doub	1.41Å	1.40Å	Aromatic
C8	C9	sing	1.39Å	1.41Å	Aromatic
C9	C10	doub	1.39Å	1.41Å	Aromatic
C9	H9	sing	1.08Å	1.08Å
C10	C11	sing	1.38Å	1.41Å	Aromatic
C10	H10	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å
C12	C11	doub	1.39Å	1.41Å	Aromatic
C12	H12	sing	1.08Å	1.08Å
C13	C12	sing	1.39Å	1.40Å	Aromatic
N	CD	sing	1.47Å	1.47Å
CD	HD	sing	1.09Å	1.10Å
CD	HDA	sing	1.09Å	1.10Å
CA	N	sing	1.47Å	1.47Å
CA	CB	sing	1.54Å	1.51Å
CA	HA	sing	1.09Å	1.10Å
CB	CG	sing	1.55Å	1.54Å
CB	HB	sing	1.09Å	1.10Å
CB	HBA	sing	1.09Å	1.10Å
CG	CD	sing	1.55Å	1.54Å
CG	F1	sing	1.40Å	1.36Å
C3	CA	sing	1.51Å	1.52Å
C3	O1	doub	1.21Å	1.23Å
F2	CG	sing	1.40Å	1.36Å
N1	CD1	sing	1.47Å	1.47Å
N1	CA1	sing	1.47Å	1.46Å
CD1	CG1	sing	1.54Å	1.50Å
CA1	CB1	sing	1.55Å	1.53Å
CB1	CG1	sing	1.55Å	1.48Å
CD1	HD1	sing	1.09Å	1.10Å
CD1	HDA1	sing	1.09Å	1.10Å
CA1	HA1	sing	1.09Å	1.10Å
CA1	HAA	sing	1.09Å	1.10Å
CB1	HB1	sing	1.09Å	1.10Å
CB1	HBA1	sing	1.09Å	1.10Å
CG1	HG	sing	1.09Å	1.10Å
CG1	HGA	sing	1.09Å	1.10Å
C	N	sing	1.35Å	1.34Å
C3	N1	sing	1.35Å	1.34Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C	O	123.1°	120.0°
C	C1	H1	109.0°	109.5°
C	C1	H1A	108.7°	109.4°
C	C1	C2	110.8°	109.5°
C1	C	N	113.8°	120.0°
O	C	N	121.6°	120.0°
H1	C1	H1A	110.5°	109.4°
H1	C1	C2	109.0°	109.5°
H1A	C1	C2	108.8°	109.5°
C1	C2	N3	108.3°	109.5°
C1	C2	H2	109.9°	109.5°
C1	C2	H2A	110.1°	109.5°
N3	C2	H2	109.9°	109.5°
N3	C2	H2A	110.1°	109.5°
C2	N3	C4	124.8°	124.5°
C2	N3	C5	124.9°	124.5°
H2	C2	H2A	108.6°	109.5°
C4	N3	C5	110.3°	111.1°
N3	C4	C8	109.4°	108.6°
N3	C4	O6	126.5°	125.7°
N3	C5	C13	108.9°	108.6°
N3	C5	O7	126.8°	125.7°
C8	C4	O6	124.0°	125.7°
C4	C8	C13	105.7°	105.9°
C4	C8	C9	132.2°	134.3°
C13	C5	O7	124.3°	125.7°
C5	C13	C8	105.6°	105.9°
C5	C13	C12	132.6°	134.3°
C13	C8	C9	122.0°	119.8°
C8	C13	C12	121.8°	119.8°
C8	C9	C10	116.4°	119.7°
C8	C9	H9	121.8°	120.1°
C10	C9	H9	121.8°	120.1°
C9	C10	C11	121.5°	120.4°
C9	C10	H10	119.3°	119.8°
C11	C10	H10	119.2°	119.8°
C10	C11	H11	119.3°	119.7°
C10	C11	C12	121.5°	120.5°
H11	C11	C12	119.3°	119.8°
C11	C12	H12	121.6°	120.2°
C11	C12	C13	116.8°	119.7°
H12	C12	C13	121.6°	120.1°
N	CD	HD	112.2°	110.4°
N	CD	HDA	113.9°	110.3°
CD	N	CA	111.4°	108.7°
N	CD	CG	101.5°	104.8°
CD	N	C	129.9°	125.7°
HD	CD	HDA	103.5°	110.3°
HD	CD	CG	112.2°	110.4°
HDA	CD	CG	113.9°	110.5°
N	CA	CB	103.0°	107.2°
N	CA	HA	112.5°	109.8°
N	CA	C3	112.8°	109.8°
CA	N	C	118.7°	125.7°
CB	CA	HA	113.3°	109.9°
CA	CB	CG	104.2°	103.0°
CA	CB	HB	111.3°	110.7°
CA	CB	HBA	112.4°	110.7°
CB	CA	C3	112.0°	109.9°
HA	CA	C3	103.5°	110.0°
CG	CB	HB	111.3°	110.6°
CG	CB	HBA	112.4°	110.9°
CB	CG	CD	108.4°	101.5°
CB	CG	F1	109.5°	111.0°
CB	CG	F2	109.0°	111.0°
HB	CB	HBA	105.5°	110.8°
CD	CG	F1	109.5°	111.0°
CD	CG	F2	109.9°	111.0°
F1	CG	F2	110.4°	110.9°
CA	C3	O1	121.0°	120.0°
CA	C3	N1	117.1°	119.9°
O1	C3	N1	121.9°	120.0°
CD1	N1	CA1	111.9°	108.7°
N1	CD1	CG1	103.4°	107.3°
N1	CD1	HD1	111.6°	109.9°
N1	CD1	HDA1	112.9°	109.8°
CD1	N1	C3	123.6°	125.6°
N1	CA1	CB1	102.8°	104.8°
N1	CA1	HA1	111.8°	110.3°
N1	CA1	HAA	113.2°	110.4°
CA1	N1	C3	124.4°	125.6°
CD1	CG1	CB1	105.9°	102.9°
CG1	CD1	HD1	111.6°	109.9°
CG1	CD1	HDA1	112.8°	109.9°
CD1	CG1	HG	110.7°	110.7°
CD1	CG1	HGA	111.4°	110.7°
CA1	CB1	CG1	104.2°	101.5°
CB1	CA1	HA1	111.8°	110.4°
CB1	CA1	HAA	113.2°	110.4°
CA1	CB1	HB1	111.3°	111.0°
CA1	CB1	HBA1	112.4°	111.0°
CG1	CB1	HB1	111.3°	110.9°
CG1	CB1	HBA1	112.3°	111.1°
CB1	CG1	HG	110.7°	110.9°
CB1	CG1	HGA	111.4°	110.6°
HD1	CD1	HDA1	104.9°	110.0°
HA1	CA1	HAA	104.4°	110.4°
HB1	CB1	HBA1	105.5°	110.9°
HG	CG1	HGA	106.8°	110.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C	O	N	165.3°	179.7°
C	C1	H1	H1A	119.4°	119.9°
C	C1	H1	C2	121.1°	120.1°
C	C1	H1A	C2	120.7°	120.0°
C	C1	C2	N3	159.9°	180.0°
C	C1	C2	H2	40.0°	60.0°
C	C1	C2	H2A	79.6°	60.0°
C1	C	N	CD	2.5°	0.0°
C1	C	N	CA	180.0°	179.7°
O	C	C1	H1	116.2°	119.7°
O	C	C1	H1A	123.2°	120.3°
O	C	C1	C2	3.8°	0.3°
O	C	N	CD	164.1°	179.7°
O	C	N	CA	13.4°	0.0°
H1	C1	H1A	C2	119.6°	120.0°
H1	C1	C2	N3	80.1°	60.0°
H1	C1	C2	H2	160.0°	180.0°
H1	C1	C2	H2A	40.4°	60.0°
H1	C1	C	N	50.2°	59.9°
H1A	C1	C2	N3	40.5°	60.0°
H1A	C1	C2	H2	79.5°	60.0°
H1A	C1	C2	H2A	161.0°	NaN°
H1A	C1	C	N	70.4°	60.0°
C1	C2	N3	H2	120.0°	120.0°
C1	C2	N3	H2A	120.5°	120.0°
C1	C2	H2	H2A	120.5°	120.0°
C1	C2	N3	C4	100.6°	90.0°
C1	C2	N3	C5	80.7°	90.3°
C2	C1	C	N	170.2°	180.0°
N3	C2	H2	H2A	120.5°	120.0°
C2	N3	C4	C5	178.9°	179.7°
C2	N3	C4	C8	178.6°	180.0°
C2	N3	C5	C13	178.7°	179.9°
C2	N3	C4	O6	3.3°	0.0°
C2	N3	C5	O7	2.0°	0.0°
H2	C2	N3	C4	19.4°	30.0°
H2	C2	N3	C5	159.3°	149.7°
H2A	C2	N3	C4	138.9°	150.0°
H2A	C2	N3	C5	39.8°	29.7°
N3	C4	C8	O6	178.1°	180.0°
C4	N3	C5	C13	0.2°	0.2°
C4	N3	C5	O7	179.2°	179.8°
N3	C4	C8	C13	0.2°	0.2°
N3	C4	C8	C9	179.6°	180.0°
C5	N3	C4	C8	0.2°	0.2°
N3	C5	C13	O7	179.4°	180.0°
C5	N3	C4	O6	177.8°	179.8°
N3	C5	C13	C8	0.1°	0.1°
N3	C5	C13	C12	179.1°	179.6°
C4	C8	C13	C5	0.0°	0.1°
C4	C8	C13	C9	179.5°	179.9°
C4	C8	C9	C10	178.8°	180.0°
C4	C8	C9	H9	1.2°	0.0°
C4	C8	C13	C12	179.1°	179.8°
C5	C13	C8	C12	179.1°	179.7°
C5	C13	C8	C9	179.5°	179.9°
C5	C13	C12	C11	179.1°	180.0°
C5	C13	C12	H12	0.9°	0.2°
O6	C4	C8	C13	177.9°	179.8°
O6	C4	C8	C9	1.5°	0.0°
O7	C5	C13	C8	179.3°	179.9°
O7	C5	C13	C12	0.3°	0.5°
C13	C8	C9	C10	0.5°	0.2°
C13	C8	C9	H9	179.5°	179.8°
C8	C13	C12	C11	0.3°	0.4°
C8	C13	C12	H12	179.7°	179.8°
C8	C9	C10	H9	180.0°	180.0°
C8	C9	C10	C11	0.6°	0.0°
C8	C9	C10	H10	179.5°	180.0°
C9	C8	C13	C12	0.4°	0.4°
C9	C10	C11	H10	180.0°	179.9°
C9	C10	C11	H11	179.5°	180.0°
C9	C10	C11	C12	0.5°	0.0°
H9	C9	C10	C11	179.4°	179.9°
H9	C9	C10	H10	0.5°	0.0°
C10	C11	H11	C12	180.0°	180.0°
C10	C11	C12	H12	179.7°	180.0°
C10	C11	C12	C13	0.3°	0.2°
H10	C10	C11	H11	0.4°	0.1°
H10	C10	C11	C12	179.6°	180.0°
H11	C11	C12	H12	0.3°	0.0°
H11	C11	C12	C13	179.7°	179.8°
C11	C12	H12	C13	180.0°	179.8°
N	CD	HD	HDA	123.2°	122.2°
N	CD	HD	CG	113.5°	115.4°
N	CD	HDA	CG	115.8°	115.5°
CD	N	CA	C	177.9°	179.8°
CD	N	CA	CB	35.5°	1.3°
CD	N	CA	HA	157.9°	120.7°
N	CD	CG	CB	4.4°	37.1°
N	CD	CG	F1	115.1°	81.0°
CD	N	CA	C3	85.4°	118.1°
N	CD	CG	F2	123.4°	155.2°
HD	CD	HDA	CG	122.1°	122.3°
HD	CD	N	CA	144.7°	143.2°
HD	CD	CG	CB	124.4°	155.9°
HD	CD	CG	F1	4.9°	37.9°
HD	CD	CG	F2	116.6°	86.0°
HD	CD	N	C	37.6°	37.0°
HDA	CD	N	CA	98.1°	94.6°
HDA	CD	CG	CB	118.5°	81.8°
HDA	CD	CG	F1	122.1°	160.2°
HDA	CD	CG	F2	0.6°	36.3°
HDA	CD	N	C	79.5°	85.1°
N	CA	CB	HA	121.8°	119.4°
N	CA	CB	C3	121.6°	119.4°
N	CA	HA	C3	122.1°	121.0°
N	CA	CB	CG	29.8°	22.0°
N	CA	CB	HB	149.8°	96.2°
N	CA	CB	HBA	92.2°	140.6°
CA	N	CD	CG	24.7°	24.3°
N	CA	C3	O1	1.3°	0.0°
N	CA	C3	N1	177.9°	180.0°
CB	CA	HA	C3	121.5°	121.2°
CA	CB	CG	HB	120.0°	118.3°
CA	CB	CG	HBA	122.0°	118.4°
CA	CB	HB	HBA	122.1°	123.2°
CA	CB	CG	CD	15.9°	35.5°
CA	CB	CG	F1	135.4°	82.6°
CB	CA	C3	O1	117.1°	117.8°
CA	CB	CG	F2	103.7°	153.6°
CB	CA	N	C	146.5°	178.9°
CB	CA	C3	N1	62.2°	62.2°
HA	CA	CB	CG	151.6°	97.3°
HA	CA	CB	HB	88.4°	144.5°
HA	CA	CB	HBA	29.6°	21.2°
HA	CA	C3	O1	120.5°	121.1°
HA	CA	N	C	24.2°	59.5°
HA	CA	C3	N1	60.2°	59.0°
CG	CB	HB	HBA	122.2°	123.3°
CB	CG	CD	F1	119.4°	118.1°
CB	CG	CD	F2	119.1°	118.1°
CB	CG	F1	F2	120.1°	123.9°
CG	CB	CA	C3	91.8°	141.4°
HB	CB	CG	CD	135.9°	82.8°
HB	CB	CG	F1	104.6°	159.1°
HB	CB	CA	C3	28.2°	23.2°
HB	CB	CG	F2	16.3°	35.3°
HBA	CB	CG	CD	106.0°	153.9°
HBA	CB	CG	F1	13.4°	35.8°
HBA	CB	CA	C3	146.2°	100.0°
HBA	CB	CG	F2	134.4°	88.0°
CD	CG	F1	F2	121.1°	123.9°
CG	CD	N	C	157.6°	155.9°
CA	C3	O1	N1	179.2°	180.0°
CA	C3	N1	CD1	3.1°	180.0°
CA	C3	N1	CA1	179.6°	0.3°
C3	CA	N	C	92.5°	61.6°
O1	C3	N1	CD1	176.2°	0.0°
O1	C3	N1	CA1	1.2°	179.7°
CD1	N1	CA1	C3	177.6°	179.8°
N1	CD1	CG1	HD1	120.0°	119.5°
N1	CD1	CG1	HDA1	122.2°	119.4°
CD1	N1	CA1	CB1	14.3°	24.3°
N1	CD1	CG1	CB1	25.8°	22.1°
N1	CD1	HD1	HDA1	122.5°	121.0°
CD1	N1	CA1	HA1	105.7°	94.5°
CD1	N1	CA1	HAA	136.8°	143.2°
N1	CD1	CG1	HG	145.8°	140.6°
N1	CD1	CG1	HGA	95.6°	96.1°
CA1	N1	CD1	CG1	6.5°	1.2°
N1	CA1	CB1	HA1	120.0°	118.8°
N1	CA1	CB1	HAA	122.4°	118.9°
N1	CA1	CB1	CG1	29.9°	37.1°
CA1	N1	CD1	HD1	113.5°	120.7°
CA1	N1	CD1	HDA1	128.8°	118.2°
N1	CA1	HA1	HAA	122.7°	122.4°
N1	CA1	CB1	HB1	149.9°	155.0°
N1	CA1	CB1	HBA1	92.1°	81.1°
CD1	CG1	CB1	CA1	35.0°	35.5°
CD1	CG1	CB1	HG	120.0°	118.4°
CD1	CG1	CB1	HGA	121.4°	118.3°
CG1	CD1	HD1	HDA1	122.5°	121.1°
CD1	CG1	CB1	HB1	155.0°	153.5°
CD1	CG1	CB1	HBA1	86.9°	82.7°
CD1	CG1	HG	HGA	121.5°	123.3°
CG1	CD1	N1	C3	171.1°	179.0°
CA1	CB1	CG1	HB1	120.0°	118.0°
CA1	CB1	CG1	HBA1	122.0°	118.1°
CB1	CA1	HA1	HAA	122.7°	122.3°
CA1	CB1	HB1	HBA1	122.1°	123.9°
CA1	CB1	CG1	HG	155.0°	153.9°
CA1	CB1	CG1	HGA	86.3°	82.8°
CB1	CA1	N1	C3	168.0°	155.9°
CB1	CG1	CD1	HD1	94.2°	97.4°
CB1	CG1	CD1	HDA1	148.0°	141.4°
CG1	CB1	CA1	HA1	90.2°	81.7°
CG1	CB1	CA1	HAA	152.3°	156.0°
CG1	CB1	HB1	HBA1	122.1°	124.0°
CB1	CG1	HG	HGA	121.4°	123.1°
HD1	CD1	CG1	HG	25.7°	21.1°
HD1	CD1	CG1	HGA	144.4°	144.4°
HD1	CD1	N1	C3	68.9°	59.5°
HDA1	CD1	CG1	HG	92.0°	100.1°
HDA1	CD1	CG1	HGA	26.7°	23.2°
HDA1	CD1	N1	C3	48.9°	61.6°
HA1	CA1	CB1	HB1	29.8°	36.3°
HA1	CA1	CB1	HBA1	147.9°	160.1°
HA1	CA1	N1	C3	72.0°	85.3°
HAA	CA1	CB1	HB1	87.7°	86.1°
HAA	CA1	CB1	HBA1	30.3°	37.8°
HAA	CA1	N1	C3	45.6°	37.1°
HB1	CB1	CG1	HG	85.0°	88.1°
HB1	CB1	CG1	HGA	33.7°	35.2°
HBA1	CB1	CG1	HG	33.1°	35.8°
HBA1	CB1	CG1	HGA	151.7°	159.0°

Definition date:	2008-10-09
Last modified:	2020-08-12
Release status:	REL
Processing site:	RCSB
Derived from:	3EQ7