17B

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C8	C7	sing	1.53Å	1.54Å
C8	C9	sing	1.53Å	1.54Å
C2	C3	sing	1.53Å	1.57Å
C2	O2	sing	1.43Å	1.42Å
C2	C1	sing	1.51Å	1.57Å
C3	C4	sing	1.53Å	1.56Å
C3	O3	sing	1.43Å	1.42Å
C4	C5	sing	1.53Å	1.56Å
C4	O4	sing	1.43Å	1.43Å
C5	C6	sing	1.53Å	1.54Å
C5	N5	sing	1.47Å	1.43Å
C6	O6	sing	1.43Å	1.44Å
N5	C1	sing	1.38Å	1.31Å
N1	C7	sing	1.47Å	1.48Å
C10	C9	sing	1.53Å	1.54Å
C10	N2	sing	1.46Å	1.46Å
N2	C1	doub	1.29Å	1.33Å
C8	H8C1	sing	1.09Å	1.10Å
C8	H8C2	sing	1.09Å	1.10Å
C7	H7C1	sing	1.09Å	1.10Å
C7	H7C2	sing	1.09Å	1.10Å
C9	H9C1	sing	1.09Å	1.10Å
C9	H9C2	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C3	H3	sing	1.09Å	1.10Å
O2	HA	sing	0.97Å	0.95Å
C4	H4	sing	1.09Å	1.10Å
O3	HB	sing	0.97Å	0.95Å
C5	H5	sing	1.09Å	1.10Å
O4	HC	sing	0.97Å	0.95Å
C6	H6C1	sing	1.09Å	1.10Å
C6	H6C2	sing	1.09Å	1.10Å
O6	H6	sing	0.97Å	0.95Å
N1	H1N1	sing	1.01Å	1.00Å
N1	H1N2	sing	1.01Å	1.00Å
N5	H1N3	sing	0.97Å	1.00Å
C10	H101	sing	1.09Å	1.10Å
C10	H102	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C7	C8	C9	114.5°	109.5°
C8	C7	N1	111.8°	109.4°
C7	C8	H8C1	107.8°	109.5°
C7	C8	H8C2	106.7°	109.4°
C8	C7	H7C1	108.7°	109.4°
C8	C7	H7C2	108.2°	109.5°
C8	C9	C10	111.6°	109.5°
C9	C8	H8C1	107.8°	109.5°
C9	C8	H8C2	106.6°	109.4°
C8	C9	H9C1	108.8°	109.5°
C8	C9	H9C2	108.3°	109.4°
C3	C2	O2	119.8°	109.7°
C3	C2	C1	109.3°	108.4°
C2	C3	C4	112.6°	109.3°
C2	C3	O3	107.0°	109.5°
C3	C2	H2	101.7°	109.7°
C2	C3	H3	109.4°	109.5°
O2	C2	C1	108.0°	109.6°
O2	C2	H2	103.2°	109.7°
C2	O2	HA	109.5°	114.0°
C2	C1	N5	115.6°	117.5°
C2	C1	N2	120.2°	121.3°
C1	C2	H2	115.0°	109.7°
C4	C3	O3	110.6°	109.5°
C3	C4	C5	110.9°	109.5°
C3	C4	O4	111.8°	109.5°
C4	C3	H3	105.8°	109.6°
C3	C4	H4	107.4°	109.5°
O3	C3	H3	111.5°	109.5°
C3	O3	HB	109.5°	114.0°
C5	C4	O4	111.0°	109.4°
C4	C5	C6	116.3°	109.6°
C4	C5	N5	108.7°	108.8°
C5	C4	H4	108.2°	109.5°
C4	C5	H5	105.3°	109.6°
O4	C4	H4	107.3°	109.5°
C4	O4	HC	109.5°	114.0°
C6	C5	N5	109.4°	109.6°
C5	C6	O6	108.9°	109.5°
C6	C5	H5	104.5°	109.6°
C5	C6	H6C1	109.7°	109.4°
C5	C6	H6C2	109.8°	109.5°
C5	N5	C1	121.7°	117.7°
N5	C5	H5	112.7°	109.7°
C5	N5	H1N3	119.2°	121.2°
O6	C6	H6C1	109.6°	109.5°
O6	C6	H6C2	109.8°	109.5°
C6	O6	H6	109.5°	114.0°
N5	C1	N2	124.2°	121.3°
C1	N5	H1N3	119.1°	121.2°
N1	C7	H7C1	108.7°	109.5°
N1	C7	H7C2	108.2°	109.5°
C7	N1	H1N1	109.5°	111.1°
C7	N1	H1N2	109.5°	111.0°
C9	C10	N2	114.4°	109.5°
C10	C9	H9C1	108.8°	109.5°
C10	C9	H9C2	108.3°	109.4°
C9	C10	H101	107.9°	109.5°
C9	C10	H102	106.7°	109.4°
C10	N2	C1	126.5°	120.0°
N2	C10	H101	107.9°	109.5°
N2	C10	H102	106.7°	109.5°
H8C1	C8	H8C2	113.5°	109.5°
H7C1	C7	H7C2	111.3°	109.5°
H9C1	C9	H9C2	111.1°	109.5°
H6C1	C6	H6C2	109.0°	109.5°
H1N1	N1	H1N2	109.5°	111.0°
H101	C10	H102	113.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C7	C8	C9	H8C1	120.0°	120.1°
C7	C8	C9	H8C2	117.8°	119.9°
C8	C7	N1	H7C1	120.0°	119.9°
C8	C7	N1	H7C2	119.0°	120.0°
C7	C8	C9	C10	176.4°	180.0°
C7	C8	H8C1	H8C2	118.0°	119.9°
C8	C7	H7C1	H7C2	119.0°	120.0°
C7	C8	C9	H9C1	63.6°	59.9°
C7	C8	C9	H9C2	57.3°	60.1°
C8	C7	N1	H1N1	89.3°	56.0°
C8	C7	N1	H1N2	150.7°	180.0°
C9	C8	C7	N1	102.8°	180.0°
C8	C9	C10	H9C1	120.0°	120.1°
C8	C9	C10	H9C2	119.1°	119.9°
C8	C9	C10	N2	178.2°	180.0°
C9	C8	H8C1	H8C2	117.9°	120.0°
C9	C8	C7	H7C1	137.3°	60.1°
C9	C8	C7	H7C2	16.2°	59.9°
C8	C9	H9C1	H9C2	119.1°	120.0°
C8	C9	C10	H101	58.2°	59.9°
C8	C9	C10	H102	64.0°	60.1°
C3	C2	O2	C1	125.9°	118.9°
C3	C2	O2	H2	111.9°	120.6°
C3	C2	C1	H2	113.6°	119.8°
C2	C3	C4	O3	119.6°	119.9°
C2	C3	C4	H3	119.5°	120.0°
C2	C3	O3	H3	119.6°	120.0°
C2	C3	C4	C5	22.0°	62.3°
C2	C3	C4	O4	146.5°	177.8°
C3	C2	C1	N5	53.0°	47.5°
C3	C2	C1	N2	128.7°	132.5°
C3	C2	O2	HA	138.8°	180.0°
C2	C3	C4	H4	96.1°	57.7°
C2	C3	O3	HB	60.6°	60.0°
O2	C2	C1	H2	114.5°	120.5°
O2	C2	C3	C4	154.5°	65.0°
O2	C2	C3	O3	32.8°	54.9°
O2	C2	C1	N5	175.1°	72.2°
O2	C2	C1	N2	3.2°	107.8°
O2	C2	C3	H3	88.2°	175.0°
C1	C2	C3	C4	29.2°	54.7°
C1	C2	C3	O3	92.5°	174.6°
C2	C1	N5	C5	16.4°	46.7°
C2	C1	N5	N2	178.2°	180.0°
C2	C1	N2	C10	179.9°	180.0°
C1	C2	C3	H3	146.5°	65.3°
C1	C2	O2	HA	12.9°	61.1°
C2	C1	N5	H1N3	163.6°	133.3°
C4	C3	O3	H3	117.4°	120.1°
C3	C4	C5	O4	124.9°	120.0°
C3	C4	C5	H4	117.6°	120.0°
C3	C4	O4	H4	117.5°	120.1°
C3	C4	C5	C6	177.3°	176.6°
C3	C4	C5	N5	58.8°	56.8°
C4	C3	C2	H2	92.8°	174.5°
C4	C3	O3	HB	62.3°	179.8°
C3	C4	C5	H5	62.2°	63.1°
C3	C4	O4	HC	7.1°	60.0°
O3	C3	C4	C5	141.6°	177.8°
O3	C3	C4	O4	93.9°	57.9°
O3	C3	C2	H2	145.5°	65.6°
O3	C3	C4	H4	23.5°	62.2°
C5	C4	O4	H4	118.1°	120.0°
C4	C5	C6	N5	123.5°	119.3°
C4	C5	C6	H5	115.5°	120.3°
C4	C5	N5	H5	116.3°	119.9°
C4	C5	C6	O6	71.4°	175.0°
C4	C5	N5	C1	40.1°	49.6°
C5	C4	C3	H3	97.5°	57.7°
C5	C4	O4	HC	117.4°	180.0°
C4	C5	C6	H6C1	168.6°	55.0°
C4	C5	C6	H6C2	48.8°	64.9°
C4	C5	N5	H1N3	139.9°	130.4°
O4	C4	C5	C6	52.5°	63.5°
O4	C4	C5	N5	176.3°	176.8°
O4	C4	C3	H3	27.0°	62.2°
O4	C4	C5	H5	62.7°	56.8°
C6	C5	N5	H5	115.8°	120.4°
C5	C6	O6	H6C1	120.0°	119.9°
C5	C6	O6	H6C2	120.3°	120.0°
C6	C5	N5	C1	168.0°	169.4°
C6	C5	C4	H4	65.0°	56.5°
C5	C6	H6C1	H6C2	120.3°	120.0°
C5	C6	O6	H6	126.6°	180.0°
C6	C5	N5	H1N3	12.0°	10.6°
N5	C5	C6	O6	52.1°	65.7°
C5	N5	C1	H1N3	180.0°	180.0°
C5	N5	C1	N2	165.4°	133.3°
N5	C5	C4	H4	58.8°	63.2°
N5	C5	C6	H6C1	67.9°	174.3°
N5	C5	C6	H6C2	172.3°	54.3°
O6	C6	C5	H5	173.0°	54.7°
O6	C6	H6C1	H6C2	120.2°	120.0°
N5	C1	N2	C10	1.9°	0.0°
N5	C1	C2	H2	60.5°	167.3°
C1	N5	C5	H5	76.2°	70.3°
N1	C7	C8	H8C1	137.2°	59.9°
N1	C7	C8	H8C2	15.0°	60.1°
N1	C7	H7C1	H7C2	119.0°	120.1°
C7	N1	H1N1	H1N2	120.0°	124.0°
C9	C10	N2	H101	120.0°	120.0°
C9	C10	N2	H102	117.8°	119.9°
C9	C10	N2	C1	85.3°	115.0°
C10	C9	C8	H8C1	56.4°	59.9°
C10	C9	C8	H8C2	65.8°	60.1°
C10	C9	H9C1	H9C2	119.1°	119.9°
C9	C10	H101	H102	118.0°	119.9°
N2	C10	C9	H9C1	61.8°	59.9°
N2	C10	C9	H9C2	59.1°	60.1°
N2	C10	H101	H102	118.0°	120.0°
N2	C1	C2	H2	117.8°	12.7°
N2	C1	N5	H1N3	14.6°	46.7°
C1	N2	C10	H101	34.7°	5.0°
C1	N2	C10	H102	156.9°	125.0°
H8C1	C8	C7	H7C1	17.2°	60.0°
H8C1	C8	C7	H7C2	103.8°	180.0°
H8C1	C8	C9	H9C1	176.4°	180.0°
H8C1	C8	C9	H9C2	62.7°	60.0°
H8C2	C8	C7	H7C1	105.0°	180.0°
H8C2	C8	C7	H7C2	134.0°	60.0°
H8C2	C8	C9	H9C1	54.2°	60.0°
H8C2	C8	C9	H9C2	175.1°	NaN°
H7C1	C7	N1	H1N1	30.7°	63.9°
H7C1	C7	N1	H1N2	89.3°	60.0°
H7C2	C7	N1	H1N1	151.7°	176.0°
H7C2	C7	N1	H1N2	31.7°	60.0°
H9C1	C9	C10	H101	178.2°	180.0°
H9C1	C9	C10	H102	56.0°	60.0°
H9C2	C9	C10	H101	60.9°	60.0°
H9C2	C9	C10	H102	176.9°	180.0°
H2	C2	C3	H3	24.5°	54.5°
H2	C2	O2	HA	109.3°	59.4°
H3	C3	C4	H4	144.4°	177.7°
H3	C3	O3	HB	179.8°	60.0°
H4	C4	C5	H5	179.8°	176.8°
H4	C4	O4	HC	124.6°	60.0°
H5	C5	C6	H6C1	53.0°	65.3°
H5	C5	C6	H6C2	66.8°	174.7°
H5	C5	N5	H1N3	103.8°	109.7°
H6C1	C6	O6	H6	6.6°	60.0°
H6C2	C6	O6	H6	113.1°	60.0°

Definition date:	2008-03-25
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	2VR4