NA1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.53Å
C1	O1	sing	1.43Å	61.60Å
C1	O5	sing	1.43Å	1.45Å
C1	H1	sing	1.10Å	1.10Å
C2	C3	sing	1.53Å	1.52Å
C2	N2	sing	1.45Å	1.47Å
C2	H2	sing	1.10Å	1.10Å
C3	C4	sing	1.53Å	1.54Å
C3	O3	sing	1.42Å	1.42Å
C3	H3	sing	1.10Å	1.10Å
C4	C5	sing	1.53Å	1.53Å
C4	O4	sing	1.43Å	1.43Å
C4	H4	sing	1.10Å	1.10Å
C5	C6	sing	1.53Å	1.53Å
C5	O5	sing	1.44Å	1.44Å
C5	H5	sing	1.10Å	1.10Å
C6	O6	sing	1.42Å	1.45Å
C6	H61	sing	1.09Å	1.10Å
C6	H62	sing	1.09Å	1.10Å
C7	C8	sing	1.49Å	1.54Å
C7	N2	sing	1.38Å	1.34Å
C7	O7	doub	1.22Å	1.24Å
C8	H8C1	sing	1.10Å	1.10Å
C8	H8C2	sing	1.10Å	1.10Å
C8	H8C3	sing	1.10Å	1.10Å
N2	HA	sing	1.02Å	0.99Å
O1	HO1	sing	0.97Å	0.95Å
O3	HO3	sing	0.97Å	0.99Å
O4	HO4	sing	0.97Å	0.99Å
O6	C9	sing	1.42Å	1.44Å
C9	H9C1	sing	1.09Å	1.10Å
C9	H9C2	sing	1.09Å	1.10Å
C9	H9C3	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	O1	95.7°	109.0°
C2	C1	O5	111.3°	111.0°
C2	C1	H1	109.0°	110.4°
C1	C2	C3	110.9°	109.2°
C1	C2	N2	108.1°	111.1°
C1	C2	H2	110.5°	110.3°
O1	C1	O5	46.1°	110.7°
O1	C1	H1	151.3°	106.7°
C1	O1	HO1	95.7°	106.6°
O5	C1	H1	109.0°	108.9°
C1	O5	C5	112.4°	115.4°
C3	C2	N2	112.4°	111.6°
C3	C2	H2	106.0°	110.2°
C2	C3	C4	109.4°	112.1°
C2	C3	O3	108.6°	111.4°
C2	C3	H3	110.3°	108.2°
N2	C2	H2	108.9°	104.3°
C2	N2	C7	121.1°	123.3°
C2	N2	HA	119.5°	118.3°
C4	C3	O3	110.0°	110.2°
C4	C3	H3	108.9°	108.3°
C3	C4	C5	109.7°	111.7°
C3	C4	O4	111.0°	109.9°
C3	C4	H4	108.4°	110.4°
O3	C3	H3	109.7°	106.5°
C3	O3	HO3	109.5°	106.4°
C5	C4	O4	110.0°	107.4°
C5	C4	H4	109.5°	111.2°
C4	C5	C6	110.8°	113.1°
C4	C5	O5	109.0°	111.4°
C4	C5	H5	109.1°	108.5°
O4	C4	H4	108.2°	106.1°
C4	O4	HO4	109.5°	106.8°
C6	C5	O5	110.0°	111.1°
C6	C5	H5	108.0°	107.0°
C5	C6	O6	111.9°	108.6°
C5	C6	H61	108.9°	109.9°
C5	C6	H62	108.0°	110.0°
O5	C5	H5	109.9°	105.2°
O6	C6	H61	108.9°	109.3°
O6	C6	H62	108.1°	109.3°
C6	O6	C9	111.4°	111.8°
H61	C6	H62	111.1°	109.7°
C8	C7	N2	115.1°	114.1°
C8	C7	O7	120.7°	119.6°
C7	C8	H8C1	109.5°	112.5°
C7	C8	H8C2	109.5°	112.4°
C7	C8	H8C3	109.4°	115.4°
N2	C7	O7	124.1°	126.3°
C7	N2	HA	119.4°	118.4°
H8C1	C8	H8C2	109.5°	105.3°
H8C1	C8	H8C3	109.5°	105.2°
H8C2	C8	H8C3	109.5°	105.2°
O6	C9	H9C1	109.5°	109.5°
O6	C9	H9C2	109.4°	109.6°
O6	C9	H9C3	109.4°	109.0°
H9C1	C9	H9C2	109.4°	110.0°
H9C1	C9	H9C3	109.5°	109.4°
H9C2	C9	H9C3	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	O1	O5	114.2°	122.4°
C2	C1	O1	H1	149.7°	119.3°
C2	C1	O5	H1	120.3°	121.7°
C1	C2	C3	N2	121.1°	123.3°
C1	C2	C3	H2	120.0°	121.3°
C1	C2	N2	H2	120.1°	118.9°
C1	C2	C3	C4	53.1°	52.3°
C1	C2	C3	O3	66.9°	176.2°
C1	C2	C3	H3	172.9°	67.0°
C2	C1	O5	C5	59.7°	59.7°
C1	C2	N2	C7	98.4°	148.9°
C1	C2	N2	HA	81.5°	31.2°
C2	C1	O1	HO1	180.0°	125.9°
O1	C1	O5	H1	162.8°	117.0°
O1	C1	C2	C3	9.9°	178.3°
O1	C1	C2	N2	133.5°	54.7°
O1	C1	C2	H2	107.4°	60.5°
O1	C1	O5	C5	17.2°	179.1°
O5	C1	C2	C3	54.7°	56.0°
O5	C1	C2	N2	178.3°	67.5°
O5	C1	C2	H2	62.5°	177.3°
C1	O5	C5	C4	61.8°	55.6°
C1	O5	C5	C6	176.4°	71.6°
C1	O5	C5	H5	57.6°	173.0°
O5	C1	O1	HO1	65.8°	111.7°
H1	C1	C2	C3	175.0°	64.8°
H1	C1	C2	N2	61.4°	171.7°
H1	C1	C2	H2	57.8°	56.5°
H1	C1	O5	C5	179.9°	62.1°
H1	C1	O1	HO1	30.3°	6.6°
C3	C2	N2	H2	117.2°	118.9°
C2	C3	C4	O3	119.2°	124.6°
C2	C3	C4	H3	120.6°	119.3°
C2	C3	O3	H3	120.5°	117.8°
C2	C3	C4	C5	55.8°	49.5°
C2	C3	C4	O4	177.5°	69.5°
C2	C3	C4	H4	63.8°	173.7°
C3	C2	N2	C7	138.9°	88.9°
C3	C2	N2	HA	41.2°	91.0°
C2	C3	O3	HO3	117.8°	137.5°
N2	C2	C3	C4	174.2°	70.9°
N2	C2	C3	O3	54.2°	53.0°
N2	C2	C3	H3	66.0°	169.7°
C2	N2	C7	C8	178.8°	179.9°
C2	N2	C7	HA	180.0°	179.9°
C2	N2	C7	O7	3.5°	0.0°
H2	C2	C3	C4	66.8°	173.7°
H2	C2	C3	O3	173.1°	62.4°
H2	C2	C3	H3	52.9°	54.3°
H2	C2	N2	C7	21.7°	30.0°
H2	C2	N2	HA	158.4°	150.0°
C4	C3	O3	H3	119.7°	117.3°
C3	C4	C5	O4	122.4°	120.6°
C3	C4	C5	H4	118.9°	123.8°
C3	C4	O4	H4	118.8°	119.4°
C3	C4	C5	C6	179.3°	76.9°
C3	C4	C5	O5	59.5°	49.1°
C3	C4	C5	H5	60.5°	164.5°
C4	C3	O3	HO3	122.5°	97.5°
C3	C4	O4	HO4	31.9°	147.7°
O3	C3	C4	C5	63.4°	174.1°
O3	C3	C4	O4	58.3°	55.1°
O3	C3	C4	H4	177.0°	61.7°
H3	C3	C4	C5	176.4°	69.7°
H3	C3	C4	O4	61.9°	171.2°
H3	C3	C4	H4	56.8°	54.5°
H3	C3	O3	HO3	2.7°	19.7°
C5	C4	O4	H4	119.6°	118.9°
C4	C5	C6	O5	120.6°	126.2°
C4	C5	C6	H5	119.4°	119.5°
C4	C5	O5	H5	119.5°	117.5°
C4	C5	C6	O6	176.4°	60.5°
C4	C5	C6	H61	63.2°	180.0°
C4	C5	C6	H62	57.5°	59.1°
C5	C4	O4	HO4	153.5°	90.6°
O4	C4	C5	C6	56.9°	162.5°
O4	C4	C5	O5	178.2°	71.4°
O4	C4	C5	H5	61.9°	44.0°
H4	C4	C5	C6	61.8°	46.9°
H4	C4	C5	O5	59.4°	172.9°
H4	C4	C5	H5	179.4°	71.7°
H4	C4	O4	HO4	87.0°	28.3°
C6	C5	O5	H5	118.8°	115.4°
C5	C6	O6	H61	120.4°	119.9°
C5	C6	O6	H62	118.8°	120.0°
C5	C6	H61	H62	118.9°	121.1°
C5	C6	O6	C9	62.9°	180.0°
O5	C5	C6	O6	55.8°	173.3°
O5	C5	C6	H61	176.1°	53.8°
O5	C5	C6	H62	63.1°	67.1°
H5	C5	C6	O6	64.2°	59.0°
H5	C5	C6	H61	56.2°	60.5°
H5	C5	C6	H62	177.0°	178.6°
O6	C6	H61	H62	118.9°	119.9°
C6	O6	C9	H9C1	4.2°	18.7°
C6	O6	C9	H9C2	115.8°	139.5°
C6	O6	C9	H9C3	124.2°	100.9°
H61	C6	O6	C9	57.5°	60.1°
H62	C6	O6	C9	178.3°	60.0°
C8	C7	N2	O7	177.8°	180.0°
C7	C8	H8C1	H8C2	120.0°	122.7°
C7	C8	H8C1	H8C3	120.0°	126.4°
C7	C8	H8C2	H8C3	120.0°	126.3°
C8	C7	N2	HA	1.2°	0.0°
N2	C7	C8	H8C1	80.8°	120.8°
N2	C7	C8	H8C2	39.3°	120.6°
N2	C7	C8	H8C3	159.3°	0.1°
O7	C7	C8	H8C1	97.1°	59.2°
O7	C7	C8	H8C2	142.9°	59.4°
O7	C7	C8	H8C3	22.9°	180.0°
O7	C7	N2	HA	176.6°	180.0°
H8C1	C8	H8C2	H8C3	120.0°	110.9°
O6	C9	H9C1	H9C2	120.0°	120.5°
O6	C9	H9C1	H9C3	120.0°	119.4°
O6	C9	H9C2	H9C3	120.0°	119.4°
H9C1	C9	H9C2	H9C3	120.0°	120.1°

Definition date:	2003-03-10
Last modified:	2020-07-17
Release status:	REL
Processing site:	EBI
Derived from:	1HKJ