BBA

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C8	C9	sing	1.51Å	1.47Å
C8	C1	sing	1.53Å	1.35Å
C8	H81	sing	1.09Å	1.12Å
C8	H82	sing	1.09Å	1.12Å
C9	C14	doub	1.38Å	1.43Å	Aromatic
C9	C10	sing	1.38Å	1.42Å	Aromatic
C14	C13	sing	1.38Å	1.40Å	Aromatic
C14	H14	sing	1.08Å	1.10Å
C13	C12	doub	1.40Å	1.40Å	Aromatic
C13	H13	sing	1.08Å	1.10Å
C10	C11	doub	1.38Å	1.43Å	Aromatic
C10	H10	sing	1.08Å	1.10Å
C11	C12	sing	1.39Å	1.44Å	Aromatic
C11	H11	sing	1.08Å	1.10Å
C12	C15	sing	1.48Å	1.46Å
C15	N16	sing	1.38Å	1.34Å
C15	N17	doub	1.30Å	1.32Å
N16	HG11	sing	0.97Å	1.02Å
N16	HG12	sing	0.97Å	1.02Å
N17	HG2	sing	0.97Å	1.02Å
C18	C19	sing	1.51Å	1.51Å
C18	C5	sing	1.53Å	1.38Å
C18	H181	sing	1.09Å	1.12Å
C18	H182	sing	1.09Å	1.11Å
C19	C20	doub	1.38Å	1.43Å	Aromatic
C19	C24	sing	1.38Å	1.43Å	Aromatic
C20	C21	sing	1.38Å	1.42Å	Aromatic
C20	H20	sing	1.08Å	1.10Å
C21	C22	doub	1.40Å	1.43Å	Aromatic
C21	H21	sing	1.08Å	1.10Å
C24	C23	doub	1.38Å	1.42Å	Aromatic
C24	H24	sing	1.08Å	1.10Å
C23	C22	sing	1.39Å	1.41Å	Aromatic
C23	H23	sing	1.08Å	1.10Å
C22	C25	sing	1.48Å	1.50Å
C25	N26	sing	1.38Å	1.34Å
C25	N27	doub	1.30Å	1.35Å
N26	HG31	sing	0.97Å	1.02Å
N26	HG32	sing	0.97Å	1.02Å
N27	HG4	sing	0.97Å	1.02Å
C1	C2	sing	1.55Å	1.51Å
C1	C6	sing	1.49Å	1.52Å
C1	H1	sing	1.09Å	1.12Å
C2	C3	sing	1.47Å	1.52Å
C2	H21A	sing	1.09Å	1.11Å
C2	H22	sing	1.09Å	1.12Å
C3	C	sing	1.52Å	1.51Å
C3	H31	sing	1.09Å	1.11Å
C3	H32	sing	1.09Å	1.12Å
C	C4	sing	1.51Å	1.54Å
C	H1A	sing	1.09Å	1.12Å
C	H2	sing	1.09Å	1.12Å
C4	C5	sing	1.54Å	1.53Å
C4	H41	sing	1.09Å	1.12Å
C4	H42	sing	1.09Å	1.12Å
C5	C6	sing	1.52Å	1.48Å
C5	H5	sing	1.09Å	1.11Å
C6	O7	doub	1.21Å	1.20Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C9	C8	C1	127.7°	109.5°
C9	C8	H81	105.9°	109.5°
C9	C8	H82	105.8°	109.5°
C8	C9	C14	122.9°	119.8°
C8	C9	C10	119.2°	119.9°
C1	C8	H81	105.8°	109.5°
C1	C8	H82	105.8°	109.4°
C8	C1	C2	110.1°	109.5°
C8	C1	C6	121.9°	109.4°
C8	C1	H1	103.5°	109.4°
H81	C8	H82	103.5°	109.5°
C14	C9	C10	117.9°	120.3°
C9	C14	C13	121.8°	120.1°
C9	C14	H14	120.0°	120.0°
C9	C10	C11	119.6°	120.1°
C9	C10	H10	119.9°	120.0°
C13	C14	H14	118.2°	119.9°
C14	C13	C12	121.4°	119.9°
C14	C13	H13	119.5°	120.1°
C12	C13	H13	119.0°	120.0°
C13	C12	C11	117.8°	119.7°
C13	C12	C15	119.8°	120.1°
C11	C10	H10	120.5°	119.9°
C10	C11	C12	121.6°	119.9°
C10	C11	H11	119.0°	120.1°
C12	C11	H11	119.4°	120.0°
C11	C12	C15	122.5°	120.2°
C12	C15	N16	121.9°	120.0°
C12	C15	N17	119.1°	120.0°
N16	C15	N17	119.0°	120.0°
C15	N16	HG11	121.9°	120.0°
C15	N16	HG12	107.8°	120.0°
C15	N17	HG2	119.5°	120.0°
HG11	N16	HG12	107.8°	120.0°
C19	C18	C5	130.2°	109.5°
C19	C18	H181	105.0°	109.4°
C19	C18	H182	105.0°	109.5°
C18	C19	C20	119.5°	119.9°
C18	C19	C24	123.5°	119.8°
C5	C18	H181	105.0°	109.4°
C5	C18	H182	105.0°	109.5°
C18	C5	C4	119.0°	109.1°
C18	C5	C6	118.3°	109.0°
C18	C5	H5	94.2°	109.0°
H181	C18	H182	104.2°	109.4°
C20	C19	C24	117.0°	120.3°
C19	C20	C21	120.8°	120.2°
C19	C20	H20	120.1°	119.9°
C19	C24	C23	121.8°	120.1°
C19	C24	H24	119.4°	120.0°
C21	C20	H20	119.0°	120.0°
C20	C21	C22	121.5°	119.9°
C20	C21	H21	118.7°	120.1°
C22	C21	H21	119.9°	120.0°
C21	C22	C23	117.6°	119.7°
C21	C22	C25	122.2°	120.1°
C23	C24	H24	118.8°	119.9°
C24	C23	C22	121.3°	119.9°
C24	C23	H23	119.7°	120.1°
C22	C23	H23	119.0°	120.0°
C23	C22	C25	120.2°	120.2°
C22	C25	N26	120.7°	120.0°
C22	C25	N27	121.3°	120.0°
N26	C25	N27	118.0°	120.0°
C25	N26	HG31	120.8°	120.0°
C25	N26	HG32	108.2°	120.0°
C25	N27	HG4	118.6°	120.0°
HG31	N26	HG32	108.2°	120.0°
C2	C1	C6	118.5°	109.6°
C2	C1	H1	109.0°	109.5°
C1	C2	C3	119.3°	109.9°
C1	C2	H21A	108.7°	109.4°
C1	C2	H22	108.7°	109.3°
C6	C1	H1	89.5°	109.4°
C1	C6	C5	118.3°	122.7°
C1	C6	O7	122.2°	118.6°
C3	C2	H21A	108.7°	109.4°
C3	C2	H22	108.6°	109.4°
C2	C3	C	115.1°	114.8°
C2	C3	H31	110.2°	108.4°
C2	C3	H32	110.2°	108.4°
H21A	C2	H22	101.3°	109.3°
C	C3	H31	110.2°	108.4°
C	C3	H32	110.1°	108.4°
C3	C	C4	115.2°	109.2°
C3	C	H1A	110.1°	109.6°
C3	C	H2	110.1°	109.5°
H31	C3	H32	100.1°	108.3°
C4	C	H1A	110.1°	109.5°
C4	C	H2	110.1°	109.5°
C	C4	C5	116.7°	109.5°
C	C4	H41	109.6°	109.4°
C	C4	H42	109.5°	109.4°
H1A	C	H2	100.1°	109.5°
C5	C4	H41	109.6°	109.5°
C5	C4	H42	109.6°	109.5°
C4	C5	C6	112.3°	111.6°
C4	C5	H5	103.8°	109.1°
H41	C4	H42	100.6°	109.5°
C6	C5	H5	104.9°	109.0°
C5	C6	O7	118.9°	118.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C9	C8	C1	H81	125.3°	120.0°
C9	C8	C1	H82	125.3°	120.0°
C9	C8	H81	H82	111.1°	120.0°
C8	C9	C14	C10	178.5°	179.9°
C8	C9	C14	C13	178.2°	180.0°
C8	C9	C14	H14	1.8°	0.0°
C8	C9	C10	C11	178.8°	179.8°
C8	C9	C10	H10	1.2°	0.0°
C9	C8	C1	C2	129.3°	174.8°
C9	C8	C1	C6	16.4°	65.0°
C9	C8	C1	H1	114.3°	54.8°
C1	C8	H81	H82	111.1°	120.0°
C1	C8	C9	C14	40.4°	84.5°
C1	C8	C9	C10	138.1°	95.5°
C8	C1	C2	C6	147.0°	120.1°
C8	C1	C2	H1	112.8°	120.0°
C8	C1	C6	H1	105.6°	119.9°
C8	C1	C2	C3	166.5°	170.3°
C8	C1	C2	H21A	68.2°	69.6°
C8	C1	C2	H22	41.2°	50.1°
C8	C1	C6	C5	177.8°	150.5°
C8	C1	C6	O7	6.4°	29.5°
H81	C8	C9	C14	84.8°	155.5°
H81	C8	C9	C10	96.7°	24.5°
H81	C8	C1	C2	4.0°	65.2°
H81	C8	C1	C6	141.7°	55.0°
H81	C8	C1	H1	120.4°	174.8°
H82	C8	C9	C14	165.7°	35.5°
H82	C8	C9	C10	12.8°	144.5°
H82	C8	C1	C2	105.4°	54.8°
H82	C8	C1	C6	108.9°	174.9°
H82	C8	C1	H1	10.9°	65.2°
C9	C14	C13	H14	180.0°	179.9°
C9	C14	C13	C12	0.2°	0.1°
C9	C14	C13	H13	179.8°	179.9°
C14	C9	C10	C11	0.3°	0.2°
C14	C9	C10	H10	179.8°	179.9°
C10	C9	C14	C13	0.3°	0.1°
C10	C9	C14	H14	179.7°	179.9°
C9	C10	C11	H10	180.0°	179.8°
C9	C10	C11	C12	0.9°	0.5°
C9	C10	C11	H11	179.0°	180.0°
C14	C13	C12	H13	180.0°	180.0°
C14	C13	C12	C11	0.4°	0.2°
C14	C13	C12	C15	179.7°	180.0°
H14	C14	C13	C12	179.7°	180.0°
H14	C14	C13	H13	0.2°	0.0°
C13	C12	C11	C10	1.0°	0.5°
C13	C12	C11	C15	179.3°	179.7°
C13	C12	C11	H11	178.9°	180.0°
C13	C12	C15	N16	159.5°	174.2°
C13	C12	C15	N17	19.9°	5.8°
H13	C13	C12	C11	179.5°	179.8°
H13	C13	C12	C15	0.2°	0.0°
C10	C11	C12	H11	180.0°	179.5°
C10	C11	C12	C15	179.7°	179.7°
H10	C10	C11	C12	179.1°	179.7°
H10	C10	C11	H11	0.9°	0.3°
C11	C12	C15	N16	21.2°	5.6°
C11	C12	C15	N17	159.4°	174.4°
H11	C11	C12	C15	0.3°	0.3°
C12	C15	N16	N17	179.4°	180.0°
C12	C15	N16	HG11	180.0°	174.9°
C12	C15	N16	HG12	54.7°	5.4°
C12	C15	N17	HG2	96.0°	0.0°
C15	N16	HG11	HG12	125.2°	179.8°
N16	C15	N17	HG2	84.6°	180.0°
N17	C15	N16	HG11	0.7°	5.1°
N17	C15	N16	HG12	125.9°	174.6°
C19	C18	C5	H181	125.3°	119.9°
C19	C18	C5	H182	125.3°	120.1°
C19	C18	H181	H182	110.2°	120.0°
C18	C19	C20	C24	180.0°	179.6°
C18	C19	C20	C21	180.0°	180.0°
C18	C19	C20	H20	0.0°	0.1°
C18	C19	C24	C23	179.6°	179.8°
C18	C19	C24	H24	0.3°	0.3°
C19	C18	C5	C4	55.8°	65.2°
C19	C18	C5	C6	86.5°	172.7°
C19	C18	C5	H5	164.1°	53.8°
C5	C18	H181	H182	110.0°	120.0°
C5	C18	C19	C20	155.1°	95.7°
C5	C18	C19	C24	25.0°	84.7°
C18	C5	C6	C1	171.6°	78.7°
C18	C5	C4	C	141.0°	160.6°
C18	C5	C4	C6	144.4°	120.5°
C18	C5	C4	H5	102.9°	118.9°
C18	C5	C4	H41	15.7°	79.5°
C18	C5	C4	H42	93.8°	40.6°
C18	C5	C6	H5	103.3°	118.9°
C18	C5	C6	O7	16.6°	101.3°
H181	C18	C19	C20	79.7°	24.3°
H181	C18	C19	C24	100.3°	155.3°
H181	C18	C5	C4	69.5°	54.8°
H181	C18	C5	C6	148.2°	67.3°
H181	C18	C5	H5	38.8°	173.8°
H182	C18	C19	C20	29.8°	144.3°
H182	C18	C19	C24	150.2°	35.4°
H182	C18	C5	C4	179.0°	174.7°
H182	C18	C5	C6	38.8°	52.6°
H182	C18	C5	H5	70.7°	66.3°
C19	C20	C21	H20	180.0°	179.9°
C19	C20	C21	C22	0.3°	0.1°
C19	C20	C21	H21	179.8°	179.8°
C20	C19	C24	C23	0.4°	0.6°
C20	C19	C24	H24	179.6°	179.9°
C24	C19	C20	C21	0.0°	0.4°
C24	C19	C20	H20	180.0°	179.7°
C19	C24	C23	H24	180.0°	179.5°
C19	C24	C23	C22	0.5°	0.5°
C19	C24	C23	H23	179.5°	179.7°
C20	C21	C22	H21	180.0°	179.9°
C20	C21	C22	C23	0.1°	0.1°
C20	C21	C22	C25	179.9°	180.0°
H20	C20	C21	C22	179.7°	179.9°
H20	C20	C21	H21	0.2°	0.0°
C21	C22	C23	C24	0.3°	0.1°
C21	C22	C23	C25	179.7°	179.9°
C21	C22	C23	H23	179.8°	179.9°
C21	C22	C25	N26	141.4°	174.4°
C21	C22	C25	N27	38.3°	5.6°
H21	C21	C22	C23	179.9°	180.0°
H21	C21	C22	C25	0.1°	0.1°
C24	C23	C22	H23	180.0°	179.8°
C24	C23	C22	C25	179.5°	179.8°
H24	C24	C23	C22	179.5°	180.0°
H24	C24	C23	H23	0.5°	0.2°
C23	C22	C25	N26	38.9°	5.7°
C23	C22	C25	N27	141.4°	174.3°
H23	C23	C22	C25	0.5°	0.0°
C22	C25	N26	N27	179.7°	180.0°
C22	C25	N26	HG31	180.0°	174.6°
C22	C25	N26	HG32	54.7°	5.4°
C22	C25	N27	HG4	26.3°	180.0°
C25	N26	HG31	HG32	125.3°	180.0°
N26	C25	N27	HG4	153.4°	0.0°
N27	C25	N26	HG31	0.3°	5.4°
N27	C25	N26	HG32	125.0°	174.5°
C2	C1	C6	H1	111.4°	120.0°
C1	C2	C3	H21A	125.3°	120.2°
C1	C2	C3	H22	125.3°	120.1°
C1	C2	H21A	H22	114.4°	119.7°
C1	C2	C3	C	32.7°	63.4°
C1	C2	C3	H31	92.6°	175.3°
C1	C2	C3	H32	157.9°	58.0°
C2	C1	C6	C5	39.2°	89.4°
C2	C1	C6	O7	149.4°	90.6°
C6	C1	C2	C3	46.5°	69.7°
C6	C1	C2	H21A	78.8°	50.5°
C6	C1	C2	H22	171.7°	170.2°
C1	C6	C5	C4	43.8°	41.9°
C1	C6	C5	O7	171.8°	180.0°
C1	C6	C5	H5	68.3°	162.4°
H1	C1	C2	C3	53.7°	50.3°
H1	C1	C2	H21A	179.0°	170.5°
H1	C1	C2	H22	71.6°	69.8°
H1	C1	C6	C5	72.3°	30.6°
H1	C1	C6	O7	99.2°	149.4°
C3	C2	H21A	H22	114.3°	119.8°
C2	C3	C	H31	125.3°	121.3°
C2	C3	C	H32	125.2°	121.4°
C2	C3	H31	H32	116.0°	117.4°
C2	C3	C	C4	67.7°	87.8°
C2	C3	C	H1A	167.0°	32.1°
C2	C3	C	H2	57.6°	152.2°
H21A	C2	C3	C	158.0°	56.7°
H21A	C2	C3	H31	32.7°	64.6°
H21A	C2	C3	H32	76.8°	178.2°
H22	C2	C3	C	92.6°	176.5°
H22	C2	C3	H31	142.1°	55.2°
H22	C2	C3	H32	32.6°	62.1°
C	C3	H31	H32	116.0°	117.4°
C3	C	C4	H1A	125.3°	120.0°
C3	C	C4	H2	125.2°	120.0°
C3	C	H1A	H2	115.9°	120.1°
C3	C	C4	C5	0.4°	93.7°
C3	C	C4	H41	125.7°	146.3°
C3	C	C4	H42	124.8°	26.4°
H31	C3	C	C4	57.6°	150.9°
H31	C3	C	H1A	67.7°	89.2°
H31	C3	C	H2	177.1°	30.9°
H32	C3	C	C4	167.1°	33.6°
H32	C3	C	H1A	41.7°	153.5°
H32	C3	C	H2	67.7°	86.4°
C4	C	H1A	H2	115.9°	120.1°
C	C4	C5	H41	125.3°	120.0°
C	C4	C5	H42	125.2°	120.0°
C	C4	H41	H42	115.3°	119.9°
C	C4	C5	C6	74.7°	40.0°
C	C4	C5	H5	38.1°	80.5°
H1A	C	C4	C5	124.9°	26.3°
H1A	C	C4	H41	0.4°	93.7°
H1A	C	C4	H42	109.9°	146.3°
H2	C	C4	C5	125.7°	146.4°
H2	C	C4	H41	109.0°	26.3°
H2	C	C4	H42	0.4°	93.6°
C5	C4	H41	H42	115.4°	120.0°
C4	C5	C6	H5	112.1°	120.6°
C4	C5	C6	O7	128.0°	138.1°
H41	C4	C5	C6	160.1°	160.0°
H41	C4	C5	H5	87.2°	39.5°
H42	C4	C5	C6	50.5°	79.9°
H42	C4	C5	H5	163.3°	159.5°
H5	C5	C6	O7	119.9°	17.5°

Definition date:	1999-07-08
Last modified:	2021-03-01
Release status:	REL
Processing site:	RCSB