AIO

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	C9	doub	0.00Å	1.21Å
C9	C4	sing	0.00Å	1.51Å
C9	N3	sing	0.00Å	1.31Å
C4	C5	sing	0.00Å	1.54Å
C4	N2	sing	0.00Å	1.44Å
C4	H4	sing	0.00Å	1.10Å
C5	C7	sing	0.00Å	1.53Å
C5	C6	sing	0.00Å	1.53Å
C5	H5	sing	0.00Å	1.10Å
C7	C8	sing	0.00Å	1.49Å
C7	H71	sing	0.00Å	1.10Å
C7	H72	sing	0.00Å	1.10Å
C8	H81	sing	0.00Å	1.10Å
C8	H82	sing	0.00Å	1.10Å
C8	H83	sing	0.00Å	1.10Å
C6	H61	sing	0.00Å	1.10Å
C6	H62	sing	0.00Å	1.10Å
C6	H63	sing	0.00Å	1.10Å
N2	C3	sing	0.00Å	1.34Å
N2	HN2	sing	0.00Å	1.00Å
C3	O1	doub	0.00Å	1.22Å
C3	C1	sing	0.00Å	1.51Å
C1	N1	sing	0.00Å	1.48Å
C1	C2	sing	0.00Å	1.54Å
C1	H1	sing	0.00Å	1.10Å
C2	H21	sing	0.00Å	1.10Å
C2	H22	sing	0.00Å	1.10Å
C2	H23	sing	0.00Å	1.10Å
N1	HN11	sing	0.00Å	1.00Å
N1	HN12	sing	0.00Å	1.00Å
N3	C13	sing	0.00Å	1.46Å
N3	C10	sing	0.00Å	1.47Å
C13	C12	sing	0.00Å	1.54Å
C13	H131	sing	0.00Å	1.10Å
C13	H132	sing	0.00Å	1.10Å
C12	C11	sing	0.00Å	1.52Å
C12	H121	sing	0.00Å	1.10Å
C12	H122	sing	0.00Å	1.10Å
C11	C10	sing	0.00Å	1.52Å
C11	H111	sing	0.00Å	1.10Å
C11	H112	sing	0.00Å	1.10Å
C10	B	sing	0.00Å	1.63Å
C10	H10	sing	0.00Å	1.10Å
B	O3	sing	0.00Å	1.52Å
B	O4	sing	0.00Å	1.54Å
O4	HO4	sing	0.00Å	0.95Å
O3	HO3	sing	0.00Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C9	C4	119.9°	90.0°
O2	C9	N3	118.2°	90.0°
C4	C9	N3	121.9°	90.0°
C9	C4	C5	105.1°	90.0°
C9	C4	N2	108.2°	90.0°
C9	C4	H4	112.4°	90.0°
C9	N3	C13	130.0°	90.0°
C9	N3	C10	115.7°	90.0°
C5	C4	N2	107.4°	90.0°
C5	C4	H4	113.2°	90.0°
C4	C5	C7	115.0°	90.0°
C4	C5	C6	112.5°	90.0°
C4	C5	H5	103.5°	90.0°
N2	C4	H4	110.3°	90.0°
C4	N2	C3	123.2°	90.0°
C4	N2	HN2	118.4°	90.0°
C7	C5	C6	110.4°	90.0°
C7	C5	H5	105.9°	90.0°
C5	C7	C8	113.7°	90.0°
C5	C7	H71	108.1°	90.0°
C5	C7	H72	107.1°	90.0°
C6	C5	H5	108.8°	90.0°
C5	C6	H61	109.5°	90.0°
C5	C6	H62	109.5°	90.0°
C5	C6	H63	109.5°	90.0°
C8	C7	H71	108.1°	90.0°
C8	C7	H72	107.1°	90.0°
C7	C8	H81	109.5°	90.0°
C7	C8	H82	109.5°	90.0°
C7	C8	H83	109.5°	90.0°
H71	C7	H72	112.8°	90.0°
H81	C8	H82	109.4°	90.0°
H81	C8	H83	109.5°	90.0°
H82	C8	H83	109.5°	90.0°
H61	C6	H62	109.5°	90.0°
H61	C6	H63	109.4°	90.0°
H62	C6	H63	109.5°	90.0°
C3	N2	HN2	118.4°	90.0°
N2	C3	O1	122.9°	90.0°
N2	C3	C1	117.4°	90.0°
O1	C3	C1	119.7°	90.0°
C3	C1	N1	110.4°	90.0°
C3	C1	C2	105.7°	90.0°
C3	C1	H1	111.5°	90.0°
N1	C1	C2	109.9°	90.0°
N1	C1	H1	107.4°	90.0°
C1	N1	HN11	109.5°	90.0°
C1	N1	HN12	109.5°	90.0°
C2	C1	H1	112.0°	90.0°
C1	C2	H21	109.5°	90.0°
C1	C2	H22	109.5°	90.0°
C1	C2	H23	109.4°	90.0°
H21	C2	H22	109.5°	90.0°
H21	C2	H23	109.4°	90.0°
H22	C2	H23	109.5°	90.0°
HN11	N1	HN12	109.4°	90.0°
C13	N3	C10	114.3°	90.0°
N3	C13	C12	103.5°	90.0°
N3	C13	H131	111.6°	90.0°
N3	C13	H132	112.8°	90.0°
N3	C10	C11	102.6°	90.0°
N3	C10	B	108.2°	90.0°
N3	C10	H10	116.6°	90.0°
C12	C13	H131	111.5°	90.0°
C12	C13	H132	112.8°	90.0°
C13	C12	C11	106.3°	90.0°
C13	C12	H121	110.5°	90.0°
C13	C12	H122	111.2°	90.0°
H131	C13	H132	104.9°	90.0°
C11	C12	H121	110.5°	90.0°
C11	C12	H122	111.2°	90.0°
C12	C11	C10	106.4°	90.0°
C12	C11	H111	110.5°	90.0°
C12	C11	H112	111.2°	90.0°
H121	C12	H122	107.1°	90.0°
C10	C11	H111	110.5°	90.0°
C10	C11	H112	111.2°	90.0°
C11	C10	B	114.7°	90.0°
C11	C10	H10	110.3°	90.0°
H111	C11	H112	107.1°	90.0°
B	C10	H10	104.9°	90.0°
C10	B	O3	118.1°	90.0°
C10	B	O4	123.2°	90.0°
O3	B	O4	111.8°	90.0°
B	O3	HO3	109.5°	90.0°
B	O4	HO4	109.5°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C9	C4	N3	179.4°	90.0°
O2	C9	C4	C5	67.7°	90.0°
O2	C9	C4	N2	46.7°	90.0°
O2	C9	C4	H4	168.8°	90.0°
O2	C9	N3	C13	178.4°	90.0°
O2	C9	N3	C10	3.0°	90.0°
C9	C4	C5	N2	115.1°	90.0°
C9	C4	C5	H4	123.0°	90.0°
C9	C4	N2	H4	123.3°	90.0°
C9	C4	C5	C7	174.4°	90.0°
C9	C4	C5	C6	58.0°	90.0°
C9	C4	C5	H5	59.3°	90.0°
C9	C4	N2	C3	86.2°	90.0°
C9	C4	N2	HN2	93.8°	90.0°
C4	C9	N3	C13	2.2°	90.0°
C4	C9	N3	C10	176.4°	90.0°
N3	C9	C4	C5	112.9°	90.0°
N3	C9	C4	N2	132.7°	90.0°
N3	C9	C4	H4	10.6°	90.0°
C9	N3	C13	C10	178.7°	90.0°
C9	N3	C13	C12	176.7°	90.0°
C9	N3	C13	H131	63.4°	90.0°
C9	N3	C13	H132	54.5°	90.0°
C9	N3	C10	C11	161.5°	90.0°
C9	N3	C10	B	77.0°	90.0°
C9	N3	C10	H10	40.9°	90.0°
C5	C4	N2	H4	123.7°	90.0°
C4	C5	C7	C6	128.7°	90.0°
C4	C5	C7	H5	113.7°	90.0°
C4	C5	C6	H5	114.1°	90.0°
C4	C5	C7	C8	62.3°	90.0°
C4	C5	C7	H71	177.7°	90.0°
C4	C5	C7	H72	55.9°	90.0°
C4	C5	C6	H61	89.3°	90.0°
C4	C5	C6	H62	150.7°	90.0°
C4	C5	C6	H63	30.7°	90.0°
C5	C4	N2	C3	160.8°	90.0°
C5	C4	N2	HN2	19.2°	90.0°
N2	C4	C5	C7	59.3°	90.0°
N2	C4	C5	C6	173.1°	90.0°
N2	C4	C5	H5	55.8°	90.0°
C4	N2	C3	HN2	180.0°	90.0°
C4	N2	C3	O1	13.0°	90.0°
C4	N2	C3	C1	168.0°	90.0°
H4	C4	C5	C7	62.6°	90.0°
H4	C4	C5	C6	65.0°	90.0°
H4	C4	C5	H5	177.7°	90.0°
H4	C4	N2	C3	37.1°	90.0°
H4	C4	N2	HN2	142.9°	90.0°
C7	C5	C6	H5	115.9°	90.0°
C5	C7	C8	H71	120.0°	90.0°
C5	C7	C8	H72	118.2°	90.0°
C5	C7	H71	H72	118.3°	90.0°
C5	C7	C8	H81	53.9°	90.0°
C5	C7	C8	H82	173.8°	90.0°
C5	C7	C8	H83	66.1°	90.0°
C7	C5	C6	H61	40.7°	90.0°
C7	C5	C6	H62	79.3°	90.0°
C7	C5	C6	H63	160.7°	90.0°
C6	C5	C7	C8	66.4°	90.0°
C6	C5	C7	H71	53.6°	90.0°
C6	C5	C7	H72	175.5°	90.0°
C5	C6	H61	H62	120.0°	90.0°
C5	C6	H61	H63	120.0°	90.0°
C5	C6	H62	H63	120.0°	90.0°
H5	C5	C7	C8	176.0°	90.0°
H5	C5	C7	H71	64.0°	90.0°
H5	C5	C7	H72	57.8°	90.0°
H5	C5	C6	H61	156.6°	90.0°
H5	C5	C6	H62	36.6°	90.0°
H5	C5	C6	H63	83.4°	90.0°
C8	C7	H71	H72	118.3°	90.0°
C7	C8	H81	H82	120.0°	90.0°
C7	C8	H81	H83	120.0°	90.0°
C7	C8	H82	H83	120.0°	90.0°
H71	C7	C8	H81	173.9°	90.0°
H71	C7	C8	H82	66.2°	90.0°
H71	C7	C8	H83	53.9°	90.0°
H72	C7	C8	H81	64.3°	90.0°
H72	C7	C8	H82	55.7°	90.0°
H72	C7	C8	H83	175.7°	90.0°
H81	C8	H82	H83	120.0°	90.0°
H61	C6	H62	H63	120.0°	90.0°
N2	C3	O1	C1	179.0°	90.0°
N2	C3	C1	N1	152.6°	90.0°
N2	C3	C1	C2	88.6°	90.0°
N2	C3	C1	H1	33.3°	90.0°
HN2	N2	C3	O1	167.0°	90.0°
HN2	N2	C3	C1	12.0°	90.0°
O1	C3	C1	N1	28.3°	90.0°
O1	C3	C1	C2	90.5°	90.0°
O1	C3	C1	H1	147.6°	90.0°
C3	C1	N1	C2	116.2°	90.0°
C3	C1	N1	H1	121.8°	90.0°
C3	C1	C2	H1	121.6°	90.0°
C3	C1	C2	H21	87.0°	90.0°
C3	C1	C2	H22	153.0°	90.0°
C3	C1	C2	H23	33.0°	90.0°
C3	C1	N1	HN11	109.0°	90.0°
C3	C1	N1	HN12	131.0°	90.0°
N1	C1	C2	H1	119.3°	90.0°
N1	C1	C2	H21	153.9°	90.0°
N1	C1	C2	H22	33.8°	90.0°
N1	C1	C2	H23	86.2°	90.0°
C1	N1	HN11	HN12	120.0°	90.0°
C1	C2	H21	H22	120.0°	90.0°
C1	C2	H21	H23	120.0°	90.0°
C1	C2	H22	H23	120.0°	90.0°
C2	C1	N1	HN11	7.2°	90.0°
C2	C1	N1	HN12	112.8°	90.0°
H1	C1	C2	H21	34.6°	90.0°
H1	C1	C2	H22	85.4°	90.0°
H1	C1	C2	H23	154.5°	90.0°
H1	C1	N1	HN11	129.2°	90.0°
H1	C1	N1	HN12	9.2°	90.0°
H21	C2	H22	H23	120.0°	90.0°
N3	C13	C12	H131	120.0°	90.0°
N3	C13	C12	H132	122.2°	90.0°
N3	C13	H131	H132	122.5°	90.0°
N3	C13	C12	C11	14.4°	90.0°
N3	C13	C12	H121	134.4°	90.0°
N3	C13	C12	H122	106.8°	90.0°
C13	N3	C10	C11	17.4°	90.0°
C13	N3	C10	B	104.2°	90.0°
C13	N3	C10	H10	138.0°	90.0°
C10	N3	C13	C12	2.0°	90.0°
C10	N3	C13	H131	118.0°	90.0°
C10	N3	C13	H132	124.2°	90.0°
N3	C10	C11	C12	25.5°	90.0°
N3	C10	C11	B	117.0°	90.0°
N3	C10	C11	H10	124.8°	90.0°
N3	C10	C11	H111	94.5°	90.0°
N3	C10	C11	H112	146.7°	90.0°
N3	C10	B	H10	125.1°	90.0°
N3	C10	B	O3	61.8°	90.0°
N3	C10	B	O4	86.6°	90.0°
C12	C13	H131	H132	122.4°	90.0°
C13	C12	C11	H121	120.0°	90.0°
C13	C12	C11	H122	121.2°	90.0°
C13	C12	H121	H122	121.3°	90.0°
C13	C12	C11	C10	25.4°	90.0°
C13	C12	C11	H111	94.6°	90.0°
C13	C12	C11	H112	146.6°	90.0°
H131	C13	C12	C11	134.4°	90.0°
H131	C13	C12	H121	105.6°	90.0°
H131	C13	C12	H122	13.3°	90.0°
H132	C13	C12	C11	107.8°	90.0°
H132	C13	C12	H121	12.2°	90.0°
H132	C13	C12	H122	131.0°	90.0°
C11	C12	H121	H122	121.2°	90.0°
C12	C11	C10	H111	120.0°	90.0°
C12	C11	C10	H112	121.2°	90.0°
C12	C11	H111	H112	121.3°	90.0°
C12	C11	C10	B	91.5°	90.0°
C12	C11	C10	H10	150.4°	90.0°
H121	C12	C11	C10	145.4°	90.0°
H121	C12	C11	H111	25.4°	90.0°
H121	C12	C11	H112	93.4°	90.0°
H122	C12	C11	C10	95.8°	90.0°
H122	C12	C11	H111	144.2°	90.0°
H122	C12	C11	H112	25.4°	90.0°
C10	C11	H111	H112	121.2°	90.0°
C11	C10	B	H10	121.2°	90.0°
C11	C10	B	O3	51.9°	90.0°
C11	C10	B	O4	159.7°	90.0°
H111	C11	C10	B	148.5°	90.0°
H111	C11	C10	H10	30.3°	90.0°
H112	C11	C10	B	29.7°	90.0°
H112	C11	C10	H10	88.5°	90.0°
C10	B	O3	O4	151.9°	90.0°
C10	B	O4	HO4	119.8°	90.0°
C10	B	O3	HO3	48.4°	90.0°
H10	C10	B	O3	173.1°	90.0°
H10	C10	B	O4	38.5°	90.0°
O3	B	O4	HO4	30.3°	90.0°
O4	B	O3	HO3	103.5°	90.0°

Definition date:	2007-02-23
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB