BI4

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O32	C18	doub	1.21Å	1.23Å
C18	C17	sing	1.48Å	1.46Å
C18	N19	sing	1.34Å	1.43Å
C17	C16	sing	1.47Å	1.48Å
C17	C21	doub	1.39Å	1.38Å
C16	C15	sing	1.47Å	1.46Å	Aromatic
C16	C8	doub	1.36Å	1.39Å	Aromatic
C15	C14	sing	1.39Å	1.43Å	Aromatic
C15	C10	doub	1.40Å	1.40Å	Aromatic
C14	C13	doub	1.38Å	1.40Å	Aromatic
C14	H14	sing	1.08Å	1.08Å
C13	C12	sing	1.39Å	1.41Å	Aromatic
C13	H13	sing	1.08Å	1.08Å
C12	C11	doub	1.38Å	1.40Å	Aromatic
C12	H12	sing	1.08Å	1.08Å
C10	C11	sing	1.39Å	1.41Å	Aromatic
C10	N9	sing	1.38Å	1.41Å	Aromatic
C11	H11	sing	1.08Å	1.08Å
N9	C8	sing	1.36Å	1.42Å	Aromatic
N9	HN9	sing	0.97Å	1.00Å
C8	H8	sing	1.08Å	1.08Å
N19	C20	sing	1.34Å	1.43Å
N19	H19	sing	0.97Å	1.00Å
C20	O33	doub	1.21Å	1.24Å
C20	C21	sing	1.48Å	1.46Å
C21	C22	sing	1.47Å	1.47Å
C22	C7	doub	1.36Å	1.38Å	Aromatic
C22	C23	sing	1.47Å	1.44Å	Aromatic
C7	N6	sing	1.36Å	1.40Å	Aromatic
C7	H7	sing	1.08Å	1.08Å
C23	C5	doub	1.40Å	1.39Å	Aromatic
C23	C1	sing	1.39Å	1.40Å	Aromatic
C5	C4	sing	1.39Å	1.40Å	Aromatic
C5	N6	sing	1.38Å	1.42Å	Aromatic
C4	C3	doub	1.38Å	1.40Å	Aromatic
C4	H4	sing	1.08Å	1.08Å
C3	C2	sing	1.39Å	1.42Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
C2	C1	doub	1.38Å	1.38Å	Aromatic
C2	H2	sing	1.08Å	1.08Å
C1	H1	sing	1.08Å	1.08Å
N6	C24	sing	1.46Å	1.47Å
C24	C25	sing	1.53Å	1.54Å
C24	H241	sing	1.09Å	1.10Å
C24	H242	sing	1.09Å	1.10Å
C25	C26	sing	1.53Å	1.54Å
C25	H251	sing	1.09Å	1.10Å
C25	H252	sing	1.09Å	1.10Å
C26	C27	sing	1.55Å	1.54Å
C26	N30	sing	1.49Å	1.49Å
C26	H26	sing	1.09Å	1.10Å
C27	C28	sing	1.55Å	1.53Å
C27	H271	sing	1.09Å	1.10Å
C27	H272	sing	1.09Å	1.10Å
C28	C29	sing	1.54Å	1.54Å
C28	H281	sing	1.09Å	1.10Å
C28	H282	sing	1.09Å	1.10Å
C29	N30	sing	1.48Å	1.49Å
C29	H291	sing	1.09Å	1.10Å
C29	H292	sing	1.09Å	1.10Å
N30	C31	sing	1.47Å	1.48Å
C31	H311	sing	1.09Å	1.10Å
C31	H312	sing	1.09Å	1.10Å
C31	H313	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O32	C18	C17	127.9°	125.7°
O32	C18	N19	121.4°	125.7°
C17	C18	N19	110.6°	108.6°
C18	C17	C16	122.1°	126.9°
C18	C17	C21	106.6°	106.1°
C18	N19	C20	104.8°	110.6°
C18	N19	H19	127.6°	124.7°
C16	C17	C21	131.3°	127.0°
C17	C16	C15	131.0°	126.7°
C17	C16	C8	123.8°	126.7°
C17	C21	C20	108.5°	106.1°
C17	C21	C22	127.3°	127.0°
C15	C16	C8	105.1°	106.5°
C16	C15	C14	134.3°	134.0°
C16	C15	C10	108.4°	106.0°
C16	C8	N9	111.2°	109.7°
C16	C8	H8	124.4°	125.2°
C14	C15	C10	117.3°	120.0°
C15	C14	C13	119.9°	119.7°
C15	C14	H14	120.1°	120.1°
C15	C10	C11	123.8°	119.4°
C15	C10	N9	108.6°	107.4°
C13	C14	H14	120.0°	120.2°
C14	C13	C12	120.9°	120.3°
C14	C13	H13	119.5°	119.8°
C12	C13	H13	119.5°	119.9°
C13	C12	C11	120.5°	120.6°
C13	C12	H12	119.7°	119.7°
C11	C12	H12	119.8°	119.7°
C12	C11	C10	117.5°	119.9°
C12	C11	H11	121.3°	120.0°
C11	C10	N9	127.5°	133.2°
C10	C11	H11	121.2°	120.0°
C10	N9	C8	106.6°	110.3°
C10	N9	HN9	126.7°	124.8°
C8	N9	HN9	126.7°	124.8°
N9	C8	H8	124.4°	125.2°
C20	N19	H19	127.6°	124.7°
N19	C20	O33	122.2°	125.7°
N19	C20	C21	109.4°	108.6°
O33	C20	C21	128.4°	125.7°
C20	C21	C22	124.0°	127.0°
C21	C22	C7	120.4°	126.8°
C21	C22	C23	132.2°	126.7°
C7	C22	C23	106.7°	106.5°
C22	C7	N6	110.5°	109.7°
C22	C7	H7	124.7°	125.1°
C22	C23	C5	107.7°	106.0°
C22	C23	C1	133.7°	133.9°
N6	C7	H7	124.8°	125.2°
C7	N6	C5	106.4°	110.3°
C7	N6	C24	125.7°	124.8°
C5	C23	C1	118.7°	120.0°
C23	C5	C4	122.7°	119.4°
C23	C5	N6	108.8°	107.5°
C23	C1	C2	120.3°	119.7°
C23	C1	H1	119.9°	120.1°
C4	C5	N6	128.5°	133.1°
C5	C4	C3	117.7°	119.9°
C5	C4	H4	121.1°	120.1°
C5	N6	C24	127.9°	124.9°
C3	C4	H4	121.2°	120.0°
C4	C3	C2	120.2°	120.6°
C4	C3	H3	119.9°	119.7°
C2	C3	H3	119.9°	119.6°
C3	C2	C1	120.4°	120.3°
C3	C2	H2	119.8°	119.8°
C1	C2	H2	119.8°	119.8°
C2	C1	H1	119.9°	120.2°
N6	C24	C25	105.6°	109.5°
N6	C24	H241	111.6°	109.5°
N6	C24	H242	110.8°	109.5°
C25	C24	H241	111.6°	109.5°
C25	C24	H242	110.8°	109.5°
C24	C25	C26	114.6°	109.5°
C24	C25	H251	106.6°	109.4°
C24	C25	H252	107.8°	109.5°
H241	C24	H242	106.5°	109.5°
C26	C25	H251	106.6°	109.5°
C26	C25	H252	107.8°	109.5°
C25	C26	C27	113.7°	110.7°
C25	C26	N30	115.7°	110.8°
C25	C26	H26	100.8°	110.5°
H251	C25	H252	113.6°	109.5°
C27	C26	N30	106.7°	103.3°
C27	C26	H26	111.0°	110.7°
C26	C27	C28	106.5°	102.9°
C26	C27	H271	111.1°	110.7°
C26	C27	H272	110.5°	110.8°
N30	C26	H26	108.8°	110.7°
C26	N30	C29	110.3°	105.8°
C26	N30	C31	116.4°	106.7°
C28	C27	H271	111.1°	110.7°
C28	C27	H272	110.5°	110.7°
C27	C28	C29	106.2°	105.1°
C27	C28	H281	111.3°	110.3°
C27	C28	H282	110.6°	110.3°
H271	C27	H272	107.2°	110.8°
C29	C28	H281	111.3°	110.3°
C29	C28	H282	110.6°	110.3°
C28	C29	N30	105.8°	107.1°
C28	C29	H291	111.5°	109.9°
C28	C29	H292	110.7°	109.9°
H281	C28	H282	107.0°	110.3°
N30	C29	H291	111.5°	110.0°
N30	C29	H292	110.7°	110.0°
C29	N30	C31	115.7°	106.7°
H291	C29	H292	106.7°	110.0°
N30	C31	H311	109.5°	109.4°
N30	C31	H312	109.5°	109.5°
N30	C31	H313	109.5°	109.5°
H311	C31	H312	109.5°	109.5°
H311	C31	H313	109.5°	109.4°
H312	C31	H313	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O32	C18	C17	N19	179.1°	179.9°
O32	C18	C17	C16	1.3°	0.1°
O32	C18	C17	C21	179.6°	179.9°
O32	C18	N19	C20	179.8°	179.7°
O32	C18	N19	H19	0.2°	0.1°
C18	C17	C16	C21	179.0°	180.0°
C18	C17	C16	C15	150.8°	74.7°
C18	C17	C16	C8	26.0°	105.0°
C17	C18	N19	C20	0.6°	0.2°
C17	C18	N19	H19	179.4°	180.0°
C18	C17	C21	C20	0.1°	0.2°
C18	C17	C21	C22	175.7°	180.0°
N19	C18	C17	C16	179.7°	180.0°
N19	C18	C17	C21	0.5°	0.0°
C18	N19	C20	H19	180.0°	179.8°
C18	N19	C20	O33	179.3°	180.0°
C18	N19	C20	C21	0.5°	0.3°
C17	C16	C15	C8	177.2°	179.8°
C17	C16	C15	C14	3.2°	0.7°
C17	C16	C15	C10	177.7°	179.8°
C17	C16	C8	N9	177.1°	180.0°
C17	C16	C8	H8	2.8°	0.0°
C16	C17	C21	C20	179.2°	179.8°
C16	C17	C21	C22	3.4°	0.0°
C21	C17	C16	C15	30.3°	105.3°
C21	C17	C16	C8	153.0°	74.9°
C17	C21	C20	N19	0.2°	0.3°
C17	C21	C20	O33	179.6°	180.0°
C17	C21	C20	C22	176.0°	179.8°
C17	C21	C22	C7	49.9°	74.9°
C17	C21	C22	C23	141.1°	105.0°
C16	C15	C14	C10	179.0°	179.0°
C16	C15	C14	C13	178.3°	179.7°
C16	C15	C14	H14	1.7°	0.7°
C16	C15	C10	C11	178.7°	179.9°
C16	C15	C10	N9	1.1°	0.4°
C15	C16	C8	N9	0.3°	0.2°
C15	C16	C8	H8	179.7°	179.8°
C8	C16	C15	C14	179.6°	179.5°
C8	C16	C15	C10	0.5°	0.4°
C16	C8	N9	C10	1.0°	0.0°
C16	C8	N9	H8	180.0°	180.0°
C16	C8	N9	HN9	179.1°	180.0°
C15	C14	C13	H14	180.0°	179.6°
C15	C14	C13	C12	0.4°	0.4°
C15	C14	C13	H13	179.6°	179.7°
C14	C15	C10	C11	0.5°	0.6°
C14	C15	C10	N9	179.6°	179.6°
C10	C15	C14	C13	0.8°	0.7°
C10	C15	C14	H14	179.2°	179.7°
C15	C10	C11	C12	0.1°	0.3°
C15	C10	C11	N9	179.8°	179.7°
C15	C10	C11	H11	179.9°	179.7°
C15	C10	N9	C8	1.2°	0.3°
C15	C10	N9	HN9	178.8°	179.7°
C14	C13	C12	H13	180.0°	179.9°
C14	C13	C12	C11	0.3°	0.1°
C14	C13	C12	H12	179.7°	180.0°
H14	C14	C13	C12	179.6°	180.0°
H14	C14	C13	H13	0.4°	0.1°
C13	C12	C11	H12	180.0°	179.9°
C13	C12	C11	C10	0.5°	0.0°
C13	C12	C11	H11	179.5°	180.0°
H13	C13	C12	C11	179.7°	180.0°
H13	C13	C12	H12	0.3°	0.1°
C12	C11	C10	H11	180.0°	180.0°
C12	C11	C10	N9	179.7°	180.0°
H12	C12	C11	C10	179.5°	180.0°
H12	C12	C11	H11	0.5°	0.0°
C11	C10	N9	C8	178.6°	180.0°
C11	C10	N9	HN9	1.4°	0.0°
N9	C10	C11	H11	0.3°	0.0°
C10	N9	C8	HN9	180.0°	180.0°
C10	N9	C8	H8	179.1°	180.0°
HN9	N9	C8	H8	0.9°	0.0°
N19	C20	O33	C21	179.8°	179.6°
N19	C20	C21	C22	176.2°	179.8°
H19	N19	C20	O33	0.7°	0.2°
H19	N19	C20	C21	179.5°	179.9°
O33	C20	C21	C22	3.6°	0.1°
C20	C21	C22	C7	125.3°	105.3°
C20	C21	C22	C23	43.7°	74.8°
C21	C22	C7	C23	171.5°	180.0°
C21	C22	C7	N6	170.5°	180.0°
C21	C22	C7	H7	9.5°	0.1°
C21	C22	C23	C5	169.7°	179.8°
C21	C22	C23	C1	10.7°	0.0°
C22	C7	N6	H7	180.0°	179.9°
C7	C22	C23	C5	0.4°	0.2°
C7	C22	C23	C1	179.2°	180.0°
C22	C7	N6	C5	1.2°	0.3°
C22	C7	N6	C24	179.2°	180.0°
C23	C22	C7	N6	1.0°	0.1°
C23	C22	C7	H7	179.0°	180.0°
C22	C23	C5	C1	179.7°	179.9°
C22	C23	C5	C4	179.9°	179.7°
C22	C23	C5	N6	0.4°	0.3°
C22	C23	C1	C2	180.0°	180.0°
C22	C23	C1	H1	0.0°	0.0°
C7	N6	C5	C23	1.0°	0.4°
C7	N6	C5	C4	179.3°	179.7°
C7	N6	C5	C24	177.9°	179.7°
C7	N6	C24	C25	86.7°	95.0°
C7	N6	C24	H241	151.8°	145.1°
C7	N6	C24	H242	33.3°	25.0°
H7	C7	N6	C5	178.7°	179.8°
H7	C7	N6	C24	0.8°	0.1°
C23	C5	C4	N6	179.7°	179.2°
C23	C5	C4	C3	0.4°	0.4°
C23	C5	C4	H4	179.7°	179.8°
C5	C23	C1	C2	0.4°	0.2°
C5	C23	C1	H1	179.5°	179.8°
C23	C5	N6	C24	178.8°	179.9°
C1	C23	C5	C4	0.2°	0.4°
C1	C23	C5	N6	180.0°	179.8°
C23	C1	C2	C3	0.1°	0.0°
C23	C1	C2	H1	180.0°	180.0°
C23	C1	C2	H2	179.9°	180.0°
C5	C4	C3	H4	180.0°	179.8°
C5	C4	C3	C2	0.7°	0.2°
C5	C4	C3	H3	179.3°	179.8°
C4	C5	N6	C24	1.4°	0.6°
N6	C5	C4	C3	179.4°	179.6°
N6	C5	C4	H4	0.6°	0.5°
C5	N6	C24	C25	90.8°	84.7°
C5	N6	C24	H241	30.7°	35.3°
C5	N6	C24	H242	149.2°	155.3°
C4	C3	C2	H3	180.0°	180.0°
C4	C3	C2	C1	0.5°	0.0°
C4	C3	C2	H2	179.5°	180.0°
H4	C4	C3	C2	179.3°	180.0°
H4	C4	C3	H3	0.7°	0.0°
C3	C2	C1	H2	180.0°	180.0°
C3	C2	C1	H1	179.9°	180.0°
H3	C3	C2	C1	179.5°	180.0°
H3	C3	C2	H2	0.5°	0.0°
H2	C2	C1	H1	0.1°	0.0°
N6	C24	C25	H241	121.5°	120.0°
N6	C24	C25	H242	120.0°	120.0°
N6	C24	H241	H242	121.0°	120.0°
N6	C24	C25	C26	131.2°	174.9°
N6	C24	C25	H251	13.5°	65.1°
N6	C24	C25	H252	108.8°	54.9°
C25	C24	H241	H242	121.0°	120.0°
C24	C25	C26	H251	117.7°	120.0°
C24	C25	C26	H252	120.0°	120.1°
C24	C25	H251	H252	118.6°	120.0°
C24	C25	C26	C27	58.9°	65.5°
C24	C25	C26	N30	177.1°	179.4°
C24	C25	C26	H26	60.0°	57.5°
H241	C24	C25	C26	107.3°	55.0°
H241	C24	C25	H251	135.0°	174.9°
H241	C24	C25	H252	12.7°	65.1°
H242	C24	C25	C26	11.2°	65.1°
H242	C24	C25	H251	106.5°	54.9°
H242	C24	C25	H252	131.2°	174.9°
C26	C25	H251	H252	118.6°	120.0°
C25	C26	C27	N30	128.8°	118.6°
C25	C26	C27	H26	112.9°	122.9°
C25	C26	N30	H26	112.6°	123.0°
C25	C26	C27	C28	119.5°	156.0°
C25	C26	C27	H271	119.4°	85.6°
C25	C26	C27	H272	0.6°	37.7°
C25	C26	N30	C29	132.0°	157.7°
C25	C26	N30	C31	2.4°	88.8°
H251	C25	C26	C27	58.8°	54.5°
H251	C25	C26	N30	65.2°	59.5°
H251	C25	C26	H26	177.7°	177.5°
H252	C25	C26	C27	178.9°	174.5°
H252	C25	C26	N30	57.1°	60.5°
H252	C25	C26	H26	60.0°	62.6°
C27	C26	N30	H26	119.8°	118.5°
C26	C27	C28	H271	121.2°	118.3°
C26	C27	C28	H272	120.0°	118.4°
C26	C27	H271	H272	120.8°	123.3°
C26	C27	C28	C29	19.1°	22.0°
C26	C27	C28	H281	140.4°	97.0°
C26	C27	C28	H282	100.9°	140.9°
C27	C26	N30	C29	4.3°	39.2°
C27	C26	N30	C31	130.1°	152.6°
N30	C26	C27	C28	9.4°	37.4°
N30	C26	C27	H271	111.8°	155.8°
N30	C26	C27	H272	129.4°	81.0°
C26	N30	C29	C28	16.2°	25.3°
C26	N30	C29	C31	134.8°	113.4°
C26	N30	C29	H291	105.2°	94.0°
C26	N30	C29	H292	136.2°	144.6°
C26	N30	C31	H311	89.2°	53.1°
C26	N30	C31	H312	30.7°	66.9°
C26	N30	C31	H313	150.8°	173.1°
H26	C26	C27	C28	127.7°	81.0°
H26	C26	C27	H271	6.5°	37.3°
H26	C26	C27	H272	112.3°	160.6°
H26	C26	N30	C29	115.4°	79.3°
H26	C26	N30	C31	110.2°	34.1°
C28	C27	H271	H272	120.8°	123.2°
C27	C28	C29	H281	121.2°	118.9°
C27	C28	C29	H282	120.0°	118.9°
C27	C28	H281	H282	120.9°	122.2°
C27	C28	C29	N30	21.6°	1.2°
C27	C28	C29	H291	99.8°	118.2°
C27	C28	C29	H292	141.6°	120.6°
H271	C27	C28	C29	102.1°	140.3°
H271	C27	C28	H281	19.2°	21.4°
H271	C27	C28	H282	137.9°	100.8°
H272	C27	C28	C29	139.1°	96.4°
H272	C27	C28	H281	99.6°	144.6°
H272	C27	C28	H282	19.1°	22.5°
C29	C28	H281	H282	120.9°	122.1°
C28	C29	N30	H291	121.4°	119.3°
C28	C29	N30	H292	120.0°	119.3°
C28	C29	H291	H292	121.0°	121.1°
C28	C29	N30	C31	118.5°	138.7°
H281	C28	C29	N30	142.9°	120.1°
H281	C28	C29	H291	21.4°	0.8°
H281	C28	C29	H292	97.2°	120.5°
H282	C28	C29	N30	98.4°	117.7°
H282	C28	C29	H291	140.2°	122.9°
H282	C28	C29	H292	21.6°	1.7°
N30	C29	H291	H292	121.0°	121.3°
C29	N30	C31	H311	42.7°	59.6°
C29	N30	C31	H312	162.7°	179.7°
C29	N30	C31	H313	77.3°	60.3°
H291	C29	N30	C31	120.0°	19.4°
H292	C29	N30	C31	1.5°	101.9°
N30	C31	H311	H312	120.0°	120.0°
N30	C31	H311	H313	120.0°	120.0°
N30	C31	H312	H313	120.0°	120.0°
H311	C31	H312	H313	120.0°	120.0°

Definition date:	2004-04-26
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB