00U

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	N2	sing	1.47Å	1.52Å
C1	H1	sing	1.09Å	1.10Å
N1	N2	sing	1.37Å	1.44Å
N1	C4	sing	1.47Å	1.48Å
C2	C1	sing	1.55Å	1.51Å
C2	C3	sing	1.55Å	1.59Å
C2	H2	sing	1.09Å	1.10Å
C2	H2A	sing	1.09Å	1.10Å
N2	C7	sing	1.34Å	1.31Å
O2	C8	doub	1.21Å	1.30Å
C3	N1	sing	1.48Å	1.47Å
C3	H3	sing	1.09Å	1.10Å
C3	H3A	sing	1.09Å	1.10Å
N3	HN3	sing	1.01Å	1.00Å
N3	HN3A	sing	1.01Å	1.00Å
C4	C5	sing	1.53Å	1.55Å
C4	H4	sing	1.09Å	1.10Å
C4	H4A	sing	1.09Å	1.10Å
C5	C6	sing	1.52Å	1.53Å
C5	H5	sing	1.09Å	1.10Å
C5	H5A	sing	1.09Å	1.10Å
C6	N3	sing	1.47Å	1.47Å
C6	C9	sing	1.53Å	1.54Å
C7	O1	doub	1.21Å	1.27Å
C7	C6	sing	1.50Å	1.52Å
C8	C1	sing	1.51Å	1.50Å
C9	C10	sing	1.51Å	1.49Å
C9	H9	sing	1.09Å	1.10Å
C9	H9A	sing	1.09Å	1.10Å
C10	C15	doub	1.38Å	1.42Å	Aromatic
C10	C11	sing	1.38Å	1.39Å	Aromatic
C11	C12	doub	1.38Å	1.43Å	Aromatic
C11	H11	sing	1.08Å	1.08Å
C12	C13	sing	1.38Å	1.40Å	Aromatic
C12	H12	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
C14	C13	doub	1.38Å	1.41Å	Aromatic
C14	H14	sing	1.08Å	1.08Å
C15	C14	sing	1.38Å	1.41Å	Aromatic
C15	H15	sing	1.08Å	1.08Å
C8	OXT	sing	1.34Å	29.63Å
OXT	HXT	sing	0.97Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N2	C1	H1	118.5°	110.2°
C1	N2	N1	111.0°	109.5°
N2	C1	C2	100.9°	105.5°
C1	N2	C7	121.4°	125.7°
N2	C1	C8	96.4°	110.2°
H1	C1	C2	117.9°	110.2°
H1	C1	C8	121.4°	110.2°
N2	N1	C4	117.0°	109.6°
N1	N2	C7	125.7°	124.9°
N2	N1	C3	104.4°	106.9°
C4	N1	C3	117.1°	110.8°
N1	C4	C5	110.7°	108.9°
N1	C4	H4	109.0°	109.6°
N1	C4	H4A	109.1°	109.5°
C1	C2	C3	101.6°	101.2°
C1	C2	H2	112.2°	111.1°
C1	C2	H2A	112.2°	111.1°
C2	C1	C8	97.2°	110.3°
C3	C2	H2	112.2°	111.0°
C3	C2	H2A	112.2°	111.1°
C2	C3	N1	99.5°	101.6°
C2	C3	H3	112.9°	111.0°
C2	C3	H3A	113.0°	111.1°
H2	C2	H2A	106.6°	111.0°
N2	C7	O1	120.7°	119.0°
N2	C7	C6	119.7°	121.9°
O2	C8	C1	123.0°	120.1°
O2	C8	OXT	74.6°	119.9°
N1	C3	H3	112.9°	110.9°
N1	C3	H3A	112.9°	111.0°
H3	C3	H3A	105.8°	110.9°
HN3	N3	HN3A	109.4°	111.0°
HN3	N3	C6	109.5°	111.0°
HN3A	N3	C6	109.5°	111.0°
C5	C4	H4	109.1°	109.6°
C5	C4	H4A	109.1°	109.6°
C4	C5	C6	111.9°	110.7°
C4	C5	H5	108.7°	109.2°
C4	C5	H5A	108.7°	109.2°
H4	C4	H4A	109.9°	109.7°
C6	C5	H5	108.7°	109.3°
C6	C5	H5A	108.7°	109.2°
C5	C6	N3	115.8°	109.0°
C5	C6	C9	115.7°	109.1°
C5	C6	C7	114.9°	111.6°
H5	C5	H5A	110.3°	109.1°
N3	C6	C9	93.5°	109.0°
N3	C6	C7	98.4°	109.0°
C9	C6	C7	115.3°	109.0°
C6	C9	C10	113.7°	109.5°
C6	C9	H9	108.1°	109.5°
C6	C9	H9A	108.1°	109.5°
O1	C7	C6	118.0°	119.1°
C1	C8	OXT	149.9°	120.0°
C10	C9	H9	108.1°	109.5°
C10	C9	H9A	108.1°	109.4°
C9	C10	C15	119.6°	120.0°
C9	C10	C11	120.5°	120.0°
H9	C9	H9A	110.8°	109.5°
C15	C10	C11	119.7°	120.0°
C10	C15	C14	120.3°	120.0°
C10	C15	H15	119.8°	120.0°
C10	C11	C12	118.8°	120.0°
C10	C11	H11	120.6°	120.0°
C12	C11	H11	120.6°	120.0°
C11	C12	C13	122.8°	120.0°
C11	C12	H12	118.6°	120.0°
C13	C12	H12	118.6°	120.0°
C12	C13	H13	121.3°	120.0°
C12	C13	C14	117.4°	120.0°
H13	C13	C14	121.3°	120.0°
C13	C14	H14	119.6°	120.0°
C13	C14	C15	120.9°	120.0°
H14	C14	C15	119.6°	120.0°
C14	C15	H15	119.8°	119.9°
C8	OXT	HXT	90.0°	117.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N2	C1	H1	C2	122.1°	116.1°
N2	C1	H1	C8	118.6°	121.9°
C1	N2	N1	C7	164.1°	179.3°
C1	N2	N1	C4	152.1°	148.4°
N2	C1	C2	C8	98.0°	119.0°
N2	C1	C2	C3	34.0°	19.0°
N2	C1	C2	H2	86.0°	98.9°
N2	C1	C2	H2A	154.0°	137.0°
N2	C1	C8	O2	48.1°	0.0°
C1	N2	N1	C3	20.8°	28.2°
C1	N2	C7	O1	27.8°	2.3°
C1	N2	C7	C6	166.8°	177.6°
N2	C1	C8	OXT	167.3°	180.0°
H1	C1	N2	N1	120.3°	123.7°
H1	C1	C2	C8	131.4°	122.0°
H1	C1	C2	C3	96.7°	100.0°
H1	C1	C2	H2	143.3°	142.1°
H1	C1	C2	H2A	23.3°	18.0°
H1	C1	N2	C7	44.7°	55.6°
H1	C1	C8	O2	177.2°	121.9°
H1	C1	C8	OXT	63.6°	58.1°
N2	N1	C4	C3	125.1°	117.8°
N1	N2	C1	C2	10.0°	4.7°
N2	N1	C3	C2	40.7°	39.5°
N2	N1	C3	H3	160.7°	78.5°
N2	N1	C3	H3A	79.3°	157.6°
N2	N1	C4	C5	39.5°	59.7°
N2	N1	C4	H4	159.5°	179.6°
N2	N1	C4	H4A	80.5°	60.1°
N1	N2	C7	O1	169.6°	178.5°
N1	N2	C7	C6	4.2°	1.6°
N1	N2	C1	C8	108.7°	114.4°
C4	N1	C3	C2	171.9°	158.9°
C4	N1	N2	C7	12.0°	30.9°
C4	N1	C3	H3	68.1°	40.8°
C4	N1	C3	H3A	51.9°	83.0°
N1	C4	C5	H4	120.0°	119.8°
N1	C4	C5	H4A	120.0°	119.8°
N1	C4	H4	H4A	119.5°	120.3°
N1	C4	C5	C6	51.5°	61.8°
N1	C4	C5	H5	68.5°	58.6°
N1	C4	C5	H5A	171.5°	177.9°
C1	C2	C3	H2	120.0°	118.0°
C1	C2	C3	H2A	120.0°	118.0°
C1	C2	H2	H2A	123.2°	124.1°
C2	C1	N2	C7	174.9°	174.6°
C2	C1	C8	O2	53.8°	116.1°
C1	C2	C3	N1	47.3°	34.2°
C1	C2	C3	H3	167.3°	83.8°
C1	C2	C3	H3A	72.7°	152.4°
C2	C1	C8	OXT	65.4°	63.9°
C3	C2	H2	H2A	123.2°	124.1°
C2	C3	N1	H3	120.0°	118.0°
C2	C3	N1	H3A	120.0°	118.1°
C2	C3	H3	H3A	124.0°	124.0°
C3	C2	C1	C8	132.0°	138.0°
H2	C2	C3	N1	72.7°	83.8°
H2	C2	C3	H3	47.2°	158.2°
H2	C2	C3	H3A	167.2°	34.4°
H2	C2	C1	C8	12.0°	20.1°
H2A	C2	C3	N1	167.3°	152.2°
H2A	C2	C3	H3	72.7°	34.2°
H2A	C2	C3	H3A	47.3°	89.6°
H2A	C2	C1	C8	108.0°	103.9°
C7	N2	N1	C3	143.3°	151.1°
N2	C7	C6	C5	9.8°	2.6°
N2	C7	C6	N3	133.5°	123.1°
N2	C7	C6	C9	128.6°	118.0°
N2	C7	O1	C6	165.7°	179.9°
C7	N2	C1	C8	86.4°	66.3°
O2	C8	C1	OXT	119.2°	180.0°
O2	C8	OXT	HXT	90.0°	0.0°
N1	C3	H3	H3A	124.0°	123.9°
C3	N1	C4	C5	164.6°	177.5°
C3	N1	C4	H4	75.4°	62.7°
C3	N1	C4	H4A	44.7°	57.7°
HN3	N3	HN3A	C6	120.0°	123.9°
HN3	N3	C6	C5	180.0°	180.0°
HN3	N3	C6	C9	59.2°	61.1°
HN3	N3	C6	C7	57.0°	57.9°
HN3A	N3	C6	C5	60.0°	56.1°
HN3A	N3	C6	C9	179.2°	175.0°
HN3A	N3	C6	C7	63.0°	66.1°
C5	C4	H4	H4A	119.5°	120.3°
C4	C5	C6	H5	120.0°	120.3°
C4	C5	C6	H5A	120.0°	120.3°
C4	C5	H5	H5A	119.0°	119.3°
C4	C5	C6	N3	151.1°	152.5°
C4	C5	C6	C9	100.9°	88.6°
C4	C5	C6	C7	37.3°	32.0°
H4	C4	C5	C6	171.5°	178.4°
H4	C4	C5	H5	51.5°	61.2°
H4	C4	C5	H5A	68.5°	58.1°
H4A	C4	C5	C6	68.5°	58.0°
H4A	C4	C5	H5	171.6°	178.4°
H4A	C4	C5	H5A	51.5°	62.3°
C6	C5	H5	H5A	119.0°	119.4°
C5	C6	N3	C9	120.8°	118.9°
C5	C6	N3	C7	123.0°	122.1°
C5	C6	C9	C7	138.0°	122.1°
C5	C6	C7	O1	156.0°	177.5°
C5	C6	C9	C10	63.1°	175.0°
C5	C6	C9	H9	176.9°	55.0°
C5	C6	C9	H9A	56.9°	65.1°
H5	C5	C6	N3	31.1°	32.2°
H5	C5	C6	C9	139.1°	151.1°
H5	C5	C6	C7	82.7°	88.4°
H5A	C5	C6	N3	88.9°	87.2°
H5A	C5	C6	C9	19.0°	31.7°
H5A	C5	C6	C7	157.2°	152.3°
N3	C6	C9	C7	101.1°	118.9°
N3	C6	C7	O1	32.4°	57.0°
N3	C6	C9	C10	176.0°	56.1°
N3	C6	C9	H9	56.0°	63.9°
N3	C6	C9	H9A	64.0°	176.0°
C9	C6	C7	O1	65.6°	61.9°
C6	C9	C10	H9	120.0°	120.0°
C6	C9	C10	H9A	120.0°	120.0°
C6	C9	H9	H9A	118.3°	120.1°
C6	C9	C10	C15	93.7°	90.0°
C6	C9	C10	C11	82.2°	89.7°
C7	C6	C9	C10	75.0°	62.9°
C7	C6	C9	H9	45.0°	177.1°
C7	C6	C9	H9A	165.0°	57.1°
C1	C8	OXT	HXT	90.0°	180.0°
C10	C9	H9	H9A	118.3°	119.9°
C9	C10	C15	C11	176.0°	179.7°
C9	C10	C11	C12	174.0°	180.0°
C9	C10	C11	H11	6.0°	0.1°
C9	C10	C15	C14	175.5°	179.8°
C9	C10	C15	H15	4.5°	0.0°
H9	C9	C10	C15	146.2°	30.0°
H9	C9	C10	C11	37.8°	150.3°
H9A	C9	C10	C15	26.3°	150.0°
H9A	C9	C10	C11	157.8°	30.3°
C15	C10	C11	C12	1.9°	0.3°
C15	C10	C11	H11	178.1°	179.8°
C10	C15	C14	C13	2.8°	0.5°
C10	C15	C14	H14	177.2°	179.7°
C10	C15	C14	H15	180.0°	179.8°
C10	C11	C12	H11	180.0°	179.9°
C10	C11	C12	C13	0.0°	0.0°
C10	C11	C12	H12	180.0°	179.9°
C11	C10	C15	C14	0.5°	0.5°
C11	C10	C15	H15	179.5°	179.7°
C11	C12	C13	H12	180.0°	179.9°
C11	C12	C13	H13	176.8°	180.0°
C11	C12	C13	C14	3.2°	0.0°
H11	C11	C12	C13	180.0°	179.9°
H11	C11	C12	H12	0.0°	0.0°
C12	C13	H13	C14	180.0°	179.9°
C12	C13	C14	H14	175.5°	180.0°
C12	C13	C14	C15	4.6°	0.2°
H12	C12	C13	H13	3.2°	0.1°
H12	C12	C13	C14	176.8°	179.9°
H13	C13	C14	H14	4.6°	0.0°
H13	C13	C14	C15	175.4°	179.7°
C13	C14	H14	C15	180.0°	179.8°
C13	C14	C15	H15	177.2°	179.8°
H14	C14	C15	H15	2.8°	0.0°

Definition date:	2010-11-12
Last modified:	2012-01-13
Release status:	REL
Processing site:	RCSB
Derived from:	1A46