TAX

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CA	CB	sing	1.53Å	1.52Å
CA	C14	sing	1.51Å	1.55Å
CA	HA1	sing	1.09Å	1.12Å
CA	HA2	sing	1.09Å	1.11Å
CB	HB1	sing	1.09Å	0.99Å
CB	HB2	sing	1.09Å	1.00Å
CB	HB3	sing	1.09Å	0.99Å
OL	CA1	sing	1.43Å	1.42Å
OL	C1	sing	1.36Å	1.39Å
CA1	CB1	sing	1.53Å	1.60Å
CA1	HA11	sing	1.09Å	1.13Å
CA1	HA12	sing	1.09Å	1.14Å
CB1	NI	sing	1.47Å	1.51Å
CB1	HB11	sing	1.09Å	1.13Å
CB1	HB12	sing	1.09Å	1.13Å
C1	C2	doub	1.39Å	1.40Å	Aromatic
C1	C6	sing	1.39Å	1.40Å	Aromatic
C2	C3	sing	1.38Å	1.40Å	Aromatic
C2	H2	sing	1.08Å	1.08Å
C3	C4	doub	1.40Å	1.41Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
C5	C6	doub	1.38Å	1.39Å	Aromatic
C5	C4	sing	1.40Å	1.41Å	Aromatic
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.07Å
C4	C7	sing	1.48Å	1.41Å
C7	C8	sing	1.48Å	1.43Å
C7	C14	doub	1.36Å	1.43Å
C8	C9	doub	1.40Å	1.41Å	Aromatic
C8	C13	sing	1.40Å	1.41Å	Aromatic
C9	C10	sing	1.38Å	1.37Å	Aromatic
C9	H9	sing	1.08Å	1.07Å
C10	C11	doub	1.38Å	1.39Å	Aromatic
C10	H10	sing	1.08Å	1.07Å
C11	C12	sing	1.38Å	1.40Å	Aromatic
C11	H11	sing	1.08Å	1.08Å
C12	C13	doub	1.38Å	1.40Å	Aromatic
C12	H12	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.07Å
C14	C15	sing	1.47Å	1.39Å
C15	C16	doub	1.40Å	1.40Å	Aromatic
C15	C20	sing	1.40Å	1.41Å	Aromatic
C16	C17	sing	1.38Å	1.39Å	Aromatic
C16	H16	sing	1.08Å	1.08Å
C17	C18	doub	1.38Å	1.42Å	Aromatic
C17	H17	sing	1.08Å	1.08Å
C18	C19	sing	1.38Å	1.42Å	Aromatic
C18	H18	sing	1.08Å	1.12Å
C19	C20	doub	1.38Å	1.39Å	Aromatic
C19	H19	sing	1.08Å	1.08Å
C20	H20	sing	1.08Å	1.09Å
NI	C21	sing	1.47Å	1.51Å
NI	C22	sing	1.47Å	1.50Å
NI	HI	sing	1.01Å	1.06Å
C21	H211	sing	1.09Å	1.00Å
C21	H212	sing	1.09Å	1.00Å
C21	H213	sing	1.09Å	1.00Å
C22	H221	sing	1.09Å	1.00Å
C22	H222	sing	1.09Å	1.00Å
C22	H223	sing	1.09Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CB	CA	C14	113.2°	109.4°
CB	CA	HA1	106.1°	109.5°
CB	CA	HA2	110.8°	109.5°
CA	CB	HB1	105.2°	109.4°
CA	CB	HB2	111.2°	109.5°
CA	CB	HB3	111.9°	109.5°
C14	CA	HA1	109.6°	109.5°
C14	CA	HA2	110.9°	109.5°
CA	C14	C7	125.7°	120.0°
CA	C14	C15	116.8°	120.0°
HA1	CA	HA2	6.7°	109.5°
HB1	CB	HB2	111.7°	109.5°
HB1	CB	HB3	110.0°	109.4°
HB2	CB	HB3	106.9°	109.5°
CA1	OL	C1	121.5°	106.8°
OL	CA1	CB1	110.2°	109.5°
OL	CA1	HA11	105.6°	109.5°
OL	CA1	HA12	94.3°	109.4°
OL	C1	C2	118.1°	119.9°
OL	C1	C6	122.6°	119.9°
CB1	CA1	HA11	117.1°	109.5°
CB1	CA1	HA12	123.7°	109.4°
CA1	CB1	NI	120.1°	109.5°
CA1	CB1	HB11	116.4°	109.4°
CA1	CB1	HB12	110.8°	109.5°
HA11	CA1	HA12	102.6°	109.5°
NI	CB1	HB11	105.9°	109.5°
NI	CB1	HB12	101.6°	109.5°
CB1	NI	C21	121.4°	109.5°
CB1	NI	C22	112.7°	109.5°
CB1	NI	HI	100.6°	109.4°
HB11	CB1	HB12	98.9°	109.5°
C2	C1	C6	119.3°	120.2°
C1	C2	C3	120.3°	120.1°
C1	C2	H2	119.2°	119.9°
C1	C6	C5	120.6°	120.1°
C1	C6	H6	126.4°	119.9°
C3	C2	H2	120.5°	120.0°
C2	C3	C4	120.6°	119.9°
C2	C3	H3	118.8°	120.1°
C4	C3	H3	120.6°	120.0°
C3	C4	C5	118.5°	119.8°
C3	C4	C7	118.4°	120.1°
C6	C5	C4	120.8°	120.0°
C6	C5	H5	112.2°	120.0°
C5	C6	H6	113.0°	120.0°
C4	C5	H5	127.0°	120.0°
C5	C4	C7	123.1°	120.1°
C4	C7	C8	114.7°	120.0°
C4	C7	C14	120.5°	120.0°
C8	C7	C14	124.1°	120.0°
C7	C8	C9	123.7°	120.2°
C7	C8	C13	122.7°	120.2°
C7	C14	C15	117.2°	120.0°
C9	C8	C13	113.5°	119.7°
C8	C9	C10	124.8°	119.9°
C8	C9	H9	126.1°	120.0°
C8	C13	C12	123.3°	119.9°
C8	C13	H13	116.4°	120.1°
C10	C9	H9	109.1°	120.1°
C9	C10	C11	119.8°	120.1°
C9	C10	H10	111.8°	119.9°
C11	C10	H10	128.4°	120.0°
C10	C11	C12	118.7°	120.3°
C10	C11	H11	120.7°	119.8°
C12	C11	H11	120.6°	119.9°
C11	C12	C13	119.9°	120.2°
C11	C12	H12	118.5°	119.9°
C13	C12	H12	121.6°	119.9°
C12	C13	H13	120.3°	120.1°
C14	C15	C16	117.0°	120.1°
C14	C15	C20	124.0°	120.2°
C16	C15	C20	118.9°	119.7°
C15	C16	C17	121.4°	119.8°
C15	C16	H16	120.9°	120.1°
C15	C20	C19	119.6°	119.8°
C15	C20	H20	124.7°	120.1°
C17	C16	H16	117.7°	120.1°
C16	C17	C18	121.4°	120.2°
C16	C17	H17	108.0°	119.9°
C18	C17	H17	130.6°	119.9°
C17	C18	C19	116.2°	120.4°
C17	C18	H18	121.9°	119.8°
C19	C18	H18	121.8°	119.8°
C18	C19	C20	122.5°	120.2°
C18	C19	H19	129.2°	119.9°
C20	C19	H19	108.3°	119.9°
C19	C20	H20	115.7°	120.1°
C21	NI	C22	109.2°	109.5°
C21	NI	HI	107.2°	109.5°
NI	C21	H211	113.8°	109.5°
NI	C21	H212	113.6°	109.5°
NI	C21	H213	109.9°	109.4°
C22	NI	HI	103.7°	109.5°
NI	C22	H221	111.9°	109.5°
NI	C22	H222	111.0°	109.5°
NI	C22	H223	112.0°	109.4°
H211	C21	H212	106.5°	109.5°
H211	C21	H213	106.4°	109.5°
H212	C21	H213	106.1°	109.5°
H221	C22	H222	106.8°	109.5°
H221	C22	H223	108.3°	109.4°
H222	C22	H223	106.6°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CB	CA	C14	HA1	118.2°	120.0°
CB	CA	C14	HA2	125.2°	120.0°
CB	CA	HA1	HA2	135.2°	120.0°
CA	CB	HB1	HB2	120.8°	120.0°
CA	CB	HB1	HB3	120.7°	120.0°
CA	CB	HB2	HB3	122.3°	120.1°
CB	CA	C14	C7	94.1°	60.0°
CB	CA	C14	C15	92.5°	120.1°
C14	CA	HA1	HA2	102.3°	120.0°
C14	CA	CB	HB1	19.2°	179.9°
C14	CA	CB	HB2	140.4°	60.0°
C14	CA	CB	HB3	100.2°	60.0°
CA	C14	C7	C4	6.7°	0.0°
CA	C14	C7	C8	162.8°	180.0°
CA	C14	C7	C15	173.4°	180.0°
CA	C14	C15	C16	102.2°	65.0°
CA	C14	C15	C20	79.2°	114.7°
HA1	CA	CB	HB1	101.0°	60.0°
HA1	CA	CB	HB2	20.2°	60.0°
HA1	CA	CB	HB3	139.6°	180.0°
HA1	CA	C14	C7	24.1°	180.0°
HA1	CA	C14	C15	149.3°	0.0°
HA2	CA	CB	HB1	106.0°	60.0°
HA2	CA	CB	HB2	15.1°	180.0°
HA2	CA	CB	HB3	134.5°	60.0°
HA2	CA	C14	C7	31.2°	60.0°
HA2	CA	C14	C15	142.3°	120.0°
HB1	CB	HB2	HB3	120.4°	119.9°
OL	CA1	CB1	HA11	120.7°	120.0°
OL	CA1	CB1	HA12	109.9°	119.9°
OL	CA1	HA11	HA12	98.2°	120.0°
OL	CA1	CB1	NI	49.5°	65.0°
OL	CA1	CB1	HB11	179.5°	175.0°
OL	CA1	CB1	HB12	68.6°	55.0°
CA1	OL	C1	C2	69.7°	180.0°
CA1	OL	C1	C6	112.5°	0.0°
C1	OL	CA1	CB1	146.3°	179.9°
C1	OL	CA1	HA11	19.0°	60.0°
C1	OL	CA1	HA12	85.4°	60.0°
OL	C1	C2	C6	177.9°	179.9°
OL	C1	C2	C3	177.9°	180.0°
OL	C1	C2	H2	2.7°	0.0°
OL	C1	C6	C5	177.9°	179.7°
OL	C1	C6	H6	2.4°	0.0°
CB1	CA1	HA11	HA12	138.8°	120.0°
CA1	CB1	NI	HB11	134.5°	120.0°
CA1	CB1	NI	HB12	122.6°	120.0°
CA1	CB1	HB11	HB12	118.7°	120.0°
CA1	CB1	NI	C21	45.8°	65.0°
CA1	CB1	NI	C22	178.1°	175.0°
CA1	CB1	NI	HI	72.0°	55.0°
HA11	CA1	CB1	NI	71.2°	55.0°
HA11	CA1	CB1	HB11	58.8°	65.0°
HA11	CA1	CB1	HB12	170.8°	175.0°
HA12	CA1	CB1	NI	159.4°	175.0°
HA12	CA1	CB1	HB11	70.6°	55.0°
HA12	CA1	CB1	HB12	41.3°	65.0°
NI	CB1	HB11	HB12	104.9°	120.0°
CB1	NI	C21	C22	133.8°	120.0°
CB1	NI	C21	HI	114.5°	120.0°
CB1	NI	C22	HI	107.9°	120.0°
CB1	NI	C21	H211	26.8°	60.0°
CB1	NI	C21	H212	148.9°	180.0°
CB1	NI	C21	H213	92.4°	60.0°
CB1	NI	C22	H221	71.5°	59.9°
CB1	NI	C22	H222	47.6°	180.0°
CB1	NI	C22	H223	166.6°	60.0°
HB11	CB1	NI	C21	88.7°	55.0°
HB11	CB1	NI	C22	43.7°	65.0°
HB11	CB1	NI	HI	153.5°	175.0°
HB12	CB1	NI	C21	168.4°	175.0°
HB12	CB1	NI	C22	59.2°	55.0°
HB12	CB1	NI	HI	50.6°	65.0°
C1	C2	C3	H2	179.3°	180.0°
C1	C2	C3	C4	0.2°	0.1°
C1	C2	C3	H3	179.6°	180.0°
C2	C1	C6	C5	0.2°	0.2°
C2	C1	C6	H6	179.8°	180.0°
C6	C1	C2	C3	0.1°	0.1°
C6	C1	C2	H2	179.4°	180.0°
C1	C6	C5	H6	179.7°	179.7°
C1	C6	C5	C4	0.4°	0.5°
C1	C6	C5	H5	179.9°	180.0°
C2	C3	C4	H3	179.4°	179.9°
C2	C3	C4	C5	0.4°	0.2°
C2	C3	C4	C7	179.4°	180.0°
H2	C2	C3	C4	179.5°	180.0°
H2	C2	C3	H3	1.0°	0.0°
C3	C4	C5	C6	0.5°	0.5°
C3	C4	C5	C7	179.8°	179.7°
C3	C4	C5	H5	179.8°	180.0°
C3	C4	C7	C8	78.4°	65.0°
C3	C4	C7	C14	111.1°	115.0°
H3	C3	C4	C5	179.9°	179.7°
H3	C3	C4	C7	0.0°	0.0°
C6	C5	C4	H5	179.7°	179.4°
C6	C5	C4	C7	179.3°	179.7°
C4	C5	C6	H6	179.9°	179.7°
C5	C4	C7	C8	101.7°	114.7°
C5	C4	C7	C14	68.7°	65.3°
H5	C5	C6	H6	0.2°	0.3°
H5	C5	C4	C7	0.3°	0.3°
C4	C7	C8	C14	170.0°	180.0°
C4	C7	C8	C9	150.3°	65.0°
C4	C7	C8	C13	29.9°	114.7°
C4	C7	C14	C15	179.9°	180.0°
C7	C8	C9	C13	179.8°	179.7°
C7	C8	C9	C10	179.7°	180.0°
C7	C8	C9	H9	0.2°	0.0°
C7	C8	C13	C12	179.9°	179.7°
C7	C8	C13	H13	0.3°	0.2°
C8	C7	C14	C15	10.6°	0.0°
C14	C7	C8	C9	39.7°	115.0°
C14	C7	C8	C13	140.1°	65.2°
C7	C14	C15	C16	71.8°	115.0°
C7	C14	C15	C20	106.8°	65.2°
C8	C9	C10	H9	179.9°	180.0°
C8	C9	C10	C11	0.2°	0.0°
C8	C9	C10	H10	179.6°	180.0°
C9	C8	C13	C12	0.0°	0.6°
C9	C8	C13	H13	179.5°	180.0°
C13	C8	C9	C10	0.1°	0.3°
C13	C8	C9	H9	180.0°	179.8°
C8	C13	C12	C11	0.1°	0.6°
C8	C13	C12	H13	179.6°	179.4°
C8	C13	C12	H12	179.6°	179.7°
C9	C10	C11	H10	179.8°	180.0°
C9	C10	C11	C12	0.1°	0.1°
C9	C10	C11	H11	179.5°	180.0°
H9	C9	C10	C11	179.9°	180.0°
H9	C9	C10	H10	0.3°	0.0°
C10	C11	C12	H11	179.4°	179.9°
C10	C11	C12	C13	0.0°	0.4°
C10	C11	C12	H12	179.7°	180.0°
H10	C10	C11	C12	179.6°	180.0°
H10	C10	C11	H11	0.2°	0.0°
C11	C12	C13	H12	179.8°	179.7°
C11	C12	C13	H13	179.4°	179.9°
H11	C11	C12	C13	179.4°	179.7°
H11	C11	C12	H12	0.8°	0.0°
H12	C12	C13	H13	0.8°	0.3°
C14	C15	C16	C20	178.7°	179.7°
C14	C15	C16	C17	178.4°	180.0°
C14	C15	C16	H16	1.3°	0.1°
C14	C15	C20	C19	178.3°	179.7°
C14	C15	C20	H20	1.1°	0.3°
C15	C16	C17	H16	179.7°	179.9°
C15	C16	C17	C18	0.1°	0.0°
C15	C16	C17	H17	179.9°	180.0°
C16	C15	C20	C19	0.4°	0.5°
C16	C15	C20	H20	179.7°	180.0°
C20	C15	C16	C17	0.3°	0.3°
C20	C15	C16	H16	180.0°	179.8°
C15	C20	C19	C18	0.3°	0.6°
C15	C20	C19	H20	179.4°	179.4°
C15	C20	C19	H19	178.6°	179.7°
C16	C17	C18	H17	179.7°	180.0°
C16	C17	C18	C19	0.1°	0.0°
C16	C17	C18	H18	179.5°	180.0°
H16	C16	C17	C18	179.9°	179.9°
H16	C16	C17	H17	0.4°	0.1°
C17	C18	C19	H18	179.6°	179.9°
C17	C18	C19	C20	0.2°	0.3°
C17	C18	C19	H19	178.6°	179.9°
H17	C17	C18	C19	179.8°	180.0°
H17	C17	C18	H18	0.2°	0.0°
C18	C19	C20	H19	179.0°	179.8°
C18	C19	C20	H20	179.7°	180.0°
H18	C18	C19	C20	179.4°	179.8°
H18	C18	C19	H19	1.8°	0.0°
H19	C19	C20	H20	0.8°	0.2°
C21	NI	C22	HI	114.0°	120.0°
NI	C21	H211	H212	125.9°	120.0°
NI	C21	H211	H213	121.2°	120.0°
NI	C21	H212	H213	120.8°	120.0°
C21	NI	C22	H221	66.6°	180.0°
C21	NI	C22	H222	174.3°	59.9°
C21	NI	C22	H223	55.2°	60.0°
C22	NI	C21	H211	107.0°	60.0°
C22	NI	C21	H212	15.1°	60.0°
C22	NI	C21	H213	133.8°	180.0°
NI	C22	H221	H222	121.6°	120.1°
NI	C22	H221	H223	123.9°	119.9°
NI	C22	H222	H223	122.2°	120.0°
HI	NI	C21	H211	141.3°	180.0°
HI	NI	C21	H212	96.6°	60.0°
HI	NI	C21	H213	22.1°	60.0°
HI	NI	C22	H221	179.4°	60.0°
HI	NI	C22	H222	60.2°	60.1°
HI	NI	C22	H223	58.8°	180.0°
H211	C21	H212	H213	113.1°	120.0°
H221	C22	H222	H223	115.6°	119.9°

Definition date:	2000-08-14
Last modified:	2021-03-01
Release status:	REL
Processing site:	PDBJ
Derived from:	1FJ5