Obsolete: BCC

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	O1	doub	1.21Å	1.23Å
C1	C2	sing	1.51Å	1.53Å
C1	O3	sing	1.34Å	1.43Å
C2	C3	sing	1.54Å	1.55Å
C2	N1	sing	1.47Å	1.48Å
C2	H2	sing	1.09Å	1.10Å
C3	C4	sing	1.55Å	1.56Å
C3	H31	sing	1.09Å	1.10Å
C3	H32	sing	1.09Å	1.10Å
C4	C5	sing	1.55Å	1.54Å
C4	H41	sing	1.09Å	1.10Å
C4	H42	sing	1.09Å	1.10Å
C5	C6	sing	1.53Å	1.53Å
C5	N1	sing	1.48Å	1.49Å
C5	H5	sing	1.09Å	1.10Å
C6	C7	sing	1.53Å	1.52Å
C6	H61	sing	1.09Å	1.10Å
C6	H62	sing	1.09Å	1.10Å
C7	C8	sing	1.52Å	1.54Å
C7	H71	sing	1.09Å	1.10Å
C7	H72	sing	1.09Å	1.10Å
C8	C9	sing	1.50Å	1.56Å
C8	N2	sing	1.47Å	1.47Å
C8	C10	sing	1.53Å	1.55Å
C9	O2	doub	1.21Å	1.22Å
C9	N1	sing	1.34Å	1.35Å
N2	HN21	sing	1.01Å	1.00Å
N2	HN22	sing	1.01Å	1.00Å
C10	C11	sing	1.51Å	1.53Å
C10	H101	sing	1.09Å	1.10Å
C10	H102	sing	1.09Å	1.10Å
C11	C12	doub	1.38Å	1.39Å	Aromatic
C11	C16	sing	1.38Å	1.40Å	Aromatic
C12	C13	sing	1.38Å	1.41Å	Aromatic
C12	H12	sing	1.08Å	1.08Å
C13	C14	doub	1.38Å	1.39Å	Aromatic
C13	H13	sing	1.08Å	1.08Å
C14	C15	sing	1.38Å	1.41Å	Aromatic
C14	H14	sing	1.08Å	1.08Å
C15	C16	doub	1.38Å	1.40Å	Aromatic
C15	H15	sing	1.08Å	1.08Å
C16	H16	sing	1.08Å	1.08Å
O3	H20	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	C2	120.2°	120.0°
O1	C1	O3	119.8°	120.0°
C2	C1	O3	120.0°	120.0°
C1	C2	C3	114.0°	109.9°
C1	C2	N1	112.5°	109.9°
C1	C2	H2	109.2°	109.9°
C1	O3	H20	109.5°	117.0°
C3	C2	N1	101.7°	107.3°
C3	C2	H2	109.1°	109.9°
C2	C3	C4	104.7°	103.1°
C2	C3	H31	110.6°	110.8°
C2	C3	H32	110.7°	110.7°
N1	C2	H2	110.0°	110.0°
C2	N1	C5	114.2°	108.4°
C2	N1	C9	122.5°	127.6°
C4	C3	H31	110.6°	110.7°
C4	C3	H32	110.6°	110.7°
C3	C4	C5	102.1°	101.2°
C3	C4	H41	111.3°	111.1°
C3	C4	H42	111.3°	111.1°
H31	C3	H32	109.5°	110.7°
C5	C4	H41	111.3°	111.1°
C5	C4	H42	111.3°	111.1°
C4	C5	C6	116.8°	110.1°
C4	C5	N1	99.1°	104.2°
C4	C5	H5	108.2°	111.4°
H41	C4	H42	109.5°	111.0°
C6	C5	N1	115.1°	107.0°
C6	C5	H5	108.3°	111.4°
C5	C6	C7	114.6°	108.4°
C5	C6	H61	108.2°	109.7°
C5	C6	H62	108.2°	109.7°
N1	C5	H5	108.9°	112.3°
C5	N1	C9	123.2°	124.0°
C7	C6	H61	108.2°	109.7°
C7	C6	H62	108.2°	109.6°
C6	C7	C8	116.1°	112.0°
C6	C7	H71	107.8°	109.0°
C6	C7	H72	107.8°	109.0°
H61	C6	H62	109.5°	109.7°
C8	C7	H71	107.8°	109.0°
C8	C7	H72	107.8°	108.9°
C7	C8	C9	117.1°	113.3°
C7	C8	N2	110.3°	108.7°
C7	C8	C10	108.3°	108.7°
H71	C7	H72	109.5°	108.9°
C9	C8	N2	111.5°	108.7°
C9	C8	C10	101.5°	108.7°
C8	C9	O2	117.6°	118.9°
C8	C9	N1	120.8°	122.3°
N2	C8	C10	107.5°	108.6°
C8	N2	HN21	109.5°	111.0°
C8	N2	HN22	109.5°	111.0°
C8	C10	C11	107.5°	109.5°
C8	C10	H101	110.0°	109.5°
C8	C10	H102	110.0°	109.4°
O2	C9	N1	120.8°	118.8°
HN21	N2	HN22	109.5°	111.0°
C11	C10	H101	110.0°	109.5°
C11	C10	H102	109.9°	109.5°
C10	C11	C12	120.8°	120.0°
C10	C11	C16	119.2°	120.0°
H101	C10	H102	109.5°	109.4°
C12	C11	C16	120.1°	120.0°
C11	C12	C13	120.0°	120.0°
C11	C12	H12	120.0°	120.0°
C11	C16	C15	120.4°	120.0°
C11	C16	H16	119.8°	120.0°
C13	C12	H12	120.0°	120.0°
C12	C13	C14	119.8°	120.0°
C12	C13	H13	120.1°	120.0°
C14	C13	H13	120.1°	120.0°
C13	C14	C15	120.4°	119.9°
C13	C14	H14	119.8°	120.0°
C15	C14	H14	119.8°	120.0°
C14	C15	C16	119.3°	120.0°
C14	C15	H15	120.4°	119.9°
C16	C15	H15	120.4°	120.0°
C15	C16	H16	119.8°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	C2	O3	180.0°	179.7°
O1	C1	C2	C3	71.4°	118.5°
O1	C1	C2	N1	43.7°	0.8°
O1	C1	C2	H2	166.2°	120.4°
O1	C1	O3	H20	0.0°	0.0°
C1	C2	C3	N1	121.3°	119.4°
C1	C2	C3	H2	122.4°	121.1°
C1	C2	N1	H2	122.0°	121.1°
C1	C2	C3	C4	100.3°	99.5°
C1	C2	C3	H31	19.0°	18.9°
C1	C2	C3	H32	140.5°	142.1°
C1	C2	N1	C5	128.2°	124.4°
C1	C2	N1	C9	54.5°	54.1°
C2	C1	O3	H20	180.0°	179.7°
O3	C1	C2	C3	108.6°	61.2°
O3	C1	C2	N1	136.3°	179.0°
O3	C1	C2	H2	13.8°	59.9°
C3	C2	N1	H2	115.6°	119.5°
C2	C3	C4	H31	119.3°	118.5°
C2	C3	C4	H32	119.3°	118.4°
C2	C3	H31	H32	122.2°	123.2°
C2	C3	C4	C5	39.5°	35.6°
C2	C3	C4	H41	79.3°	82.4°
C2	C3	C4	H42	158.3°	153.5°
C3	C2	N1	C5	5.8°	5.0°
C3	C2	N1	C9	176.9°	173.5°
N1	C2	C3	C4	21.0°	19.8°
N1	C2	C3	H31	140.3°	138.3°
N1	C2	C3	H32	98.2°	98.5°
C2	N1	C5	C4	29.9°	28.1°
C2	N1	C5	C6	155.2°	144.7°
C2	N1	C5	C9	177.3°	178.6°
C2	N1	C5	H5	83.0°	92.7°
C2	N1	C9	C8	175.1°	171.9°
C2	N1	C9	O2	6.0°	8.1°
H2	C2	C3	C4	137.3°	139.4°
H2	C2	C3	H31	103.5°	102.2°
H2	C2	C3	H32	18.0°	21.1°
H2	C2	N1	C5	109.8°	114.5°
H2	C2	N1	C9	67.6°	67.0°
C4	C3	H31	H32	122.2°	123.1°
C3	C4	C5	H41	118.8°	117.9°
C3	C4	C5	H42	118.8°	118.0°
C3	C4	H41	H42	123.4°	124.1°
C3	C4	C5	C6	164.6°	153.7°
C3	C4	C5	N1	40.5°	39.3°
C3	C4	C5	H5	72.9°	82.1°
H31	C3	C4	C5	158.8°	154.0°
H31	C3	C4	H41	39.9°	36.1°
H31	C3	C4	H42	82.4°	88.0°
H32	C3	C4	C5	79.7°	82.8°
H32	C3	C4	H41	161.4°	159.2°
H32	C3	C4	H42	39.1°	35.2°
C5	C4	H41	H42	123.4°	124.1°
C4	C5	C6	N1	115.5°	112.7°
C4	C5	C6	H5	122.4°	124.2°
C4	C5	N1	H5	112.9°	120.8°
C4	C5	C6	C7	157.1°	172.1°
C4	C5	C6	H61	36.3°	52.4°
C4	C5	C6	H62	82.2°	68.2°
C4	C5	N1	C9	152.8°	150.5°
H41	C4	C5	C6	45.8°	35.8°
H41	C4	C5	N1	78.3°	78.7°
H41	C4	C5	H5	168.3°	160.0°
H42	C4	C5	C6	76.6°	88.3°
H42	C4	C5	N1	159.2°	157.3°
H42	C4	C5	H5	45.8°	35.9°
C6	C5	N1	H5	121.8°	122.6°
C5	C6	C7	H61	120.7°	119.7°
C5	C6	C7	H62	120.7°	119.7°
C5	C6	H61	H62	117.7°	120.6°
C5	C6	C7	C8	37.2°	62.0°
C5	C6	C7	H71	158.1°	177.3°
C5	C6	C7	H72	83.7°	58.6°
C6	C5	N1	C9	27.5°	33.8°
N1	C5	C6	C7	41.6°	59.5°
N1	C5	C6	H61	79.2°	60.2°
N1	C5	C6	H62	162.3°	179.2°
C5	N1	C9	C8	7.8°	6.4°
C5	N1	C9	O2	176.9°	173.6°
H5	C5	C6	C7	80.5°	63.7°
H5	C5	C6	H61	158.7°	176.6°
H5	C5	C6	H62	40.2°	56.0°
H5	C5	N1	C9	94.3°	88.8°
C7	C6	H61	H62	117.7°	120.5°
C6	C7	C8	H71	120.9°	120.7°
C6	C7	C8	H72	121.0°	120.6°
C6	C7	H71	H72	117.0°	118.8°
C6	C7	C8	C9	18.1°	33.2°
C6	C7	C8	N2	146.9°	154.2°
C6	C7	C8	C10	95.8°	87.7°
H61	C6	C7	C8	83.5°	57.7°
H61	C6	C7	H71	37.4°	63.0°
H61	C6	C7	H72	155.5°	178.3°
H62	C6	C7	C8	157.9°	178.3°
H62	C6	C7	H71	81.1°	57.6°
H62	C6	C7	H72	37.0°	61.1°
C8	C7	H71	H72	117.0°	118.7°
C7	C8	C9	N2	128.3°	121.0°
C7	C8	C9	C10	117.6°	121.0°
C7	C8	N2	C10	117.8°	118.1°
C7	C8	C9	O2	172.2°	174.8°
C7	C8	C9	N1	2.7°	5.2°
C7	C8	N2	HN21	180.0°	180.0°
C7	C8	N2	HN22	60.0°	56.0°
C7	C8	C10	C11	49.8°	180.0°
C7	C8	C10	H101	169.5°	60.0°
C7	C8	C10	H102	69.9°	60.0°
H71	C7	C8	C9	139.0°	153.9°
H71	C7	C8	N2	92.2°	85.1°
H71	C7	C8	C10	25.1°	33.0°
H72	C7	C8	C9	102.9°	87.4°
H72	C7	C8	N2	25.9°	33.6°
H72	C7	C8	C10	143.2°	151.6°
C9	C8	N2	C10	110.4°	118.2°
C8	C9	O2	N1	169.4°	180.0°
C9	C8	N2	HN21	48.2°	56.3°
C9	C8	N2	HN22	168.2°	179.8°
C9	C8	C10	C11	173.6°	56.3°
C9	C8	C10	H101	66.7°	63.8°
C9	C8	C10	H102	53.9°	176.3°
N2	C8	C9	O2	59.6°	53.8°
N2	C8	C9	N1	131.0°	126.2°
C8	N2	HN21	HN22	120.0°	123.9°
N2	C8	C10	C11	69.3°	61.9°
N2	C8	C10	H101	50.4°	178.1°
N2	C8	C10	H102	171.1°	58.1°
C10	C8	C9	O2	54.6°	64.2°
C10	C8	C9	N1	114.9°	115.8°
C10	C8	N2	HN21	62.2°	61.9°
C10	C8	N2	HN22	57.8°	62.1°
C8	C10	C11	H101	119.7°	120.0°
C8	C10	C11	H102	119.7°	120.0°
C8	C10	H101	H102	120.9°	119.9°
C8	C10	C11	C12	75.6°	90.0°
C8	C10	C11	C16	106.0°	90.3°
C11	C10	H101	H102	120.9°	120.1°
C10	C11	C12	C16	178.3°	179.7°
C10	C11	C12	C13	178.7°	180.0°
C10	C11	C12	H12	1.4°	0.1°
C10	C11	C16	C15	178.4°	179.8°
C10	C11	C16	H16	1.6°	0.0°
H101	C10	C11	C12	164.7°	30.0°
H101	C10	C11	C16	13.6°	149.7°
H102	C10	C11	C12	44.0°	150.0°
H102	C10	C11	C16	134.3°	29.7°
C11	C12	C13	H12	180.0°	179.9°
C11	C12	C13	C14	0.9°	0.1°
C11	C12	C13	H13	179.1°	180.0°
C12	C11	C16	C15	3.2°	0.5°
C12	C11	C16	H16	176.8°	179.7°
C16	C11	C12	C13	3.0°	0.3°
C16	C11	C12	H12	177.0°	179.8°
C11	C16	C15	C14	1.3°	0.5°
C11	C16	C15	H16	180.0°	179.7°
C11	C16	C15	H15	178.7°	179.7°
C12	C13	C14	H13	180.0°	180.0°
C12	C13	C14	C15	1.0°	0.0°
C12	C13	C14	H14	179.0°	180.0°
H12	C12	C13	C14	179.1°	180.0°
H12	C12	C13	H13	0.9°	0.0°
C13	C14	C15	H14	180.0°	180.0°
C13	C14	C15	C16	0.8°	0.2°
C13	C14	C15	H15	179.2°	180.0°
H13	C13	C14	C15	179.0°	180.0°
H13	C13	C14	H14	1.0°	0.0°
C14	C15	C16	H15	180.0°	179.8°
C14	C15	C16	H16	178.7°	179.8°
H14	C14	C15	C16	179.2°	179.8°
H14	C14	C15	H15	0.8°	0.0°
H15	C15	C16	H16	1.3°	0.0°

Definition date:	1999-07-08
Last modified:	2013-06-26
Release status:	OBS
Processing site:	EBI
Derived from:	1B5G