CTX

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CA	CB	sing	1.53Å	1.54Å
CA	HA1	sing	1.09Å	1.12Å
CA	HA2	sing	1.09Å	1.11Å
CA	HA3	sing	1.09Å	1.12Å
CB	C20	sing	1.51Å	1.57Å
CB	HB1	sing	1.09Å	1.12Å
CB	HB2	sing	1.09Å	1.12Å
OL	CA1	sing	1.43Å	1.48Å
OL	C1	sing	1.36Å	1.40Å
CA1	CB1	sing	1.53Å	1.53Å
CA1	HA11	sing	1.09Å	1.12Å
CA1	HA12	sing	1.09Å	1.12Å
CB1	NI	sing	1.47Å	1.55Å
CB1	HB11	sing	1.09Å	1.12Å
CB1	HB12	sing	1.09Å	1.12Å
C1	C2	doub	1.39Å	1.46Å	Aromatic
C1	C6	sing	1.39Å	1.45Å	Aromatic
C2	C3	sing	1.38Å	1.41Å	Aromatic
C2	H2	sing	1.08Å	1.10Å
C3	C4	doub	1.40Å	1.46Å	Aromatic
C3	H3	sing	1.08Å	1.10Å
C5	C6	doub	1.38Å	1.44Å	Aromatic
C5	C4	sing	1.40Å	1.44Å	Aromatic
C5	H5	sing	1.08Å	1.10Å
C6	H6	sing	1.08Å	1.10Å
C4	C7	sing	1.48Å	1.61Å
C7	C8	sing	1.48Å	1.53Å
C7	C20	doub	1.36Å	1.50Å
C8	C9	doub	1.39Å	1.45Å	Aromatic
C8	C13	sing	1.40Å	1.45Å	Aromatic
C9	C10	sing	1.38Å	1.43Å	Aromatic
C9	H9	sing	1.08Å	1.10Å
C10	C11	doub	1.38Å	1.42Å	Aromatic
C10	H10	sing	1.08Å	1.10Å
C11	C12	sing	1.38Å	1.43Å	Aromatic
C11	H11	sing	1.08Å	1.10Å
C12	C13	doub	1.38Å	1.40Å	Aromatic
C12	H12	sing	1.08Å	1.10Å
C13	H13	sing	1.08Å	1.10Å
C14	C15	doub	1.38Å	1.42Å	Aromatic
C14	C19	sing	1.38Å	1.41Å	Aromatic
C14	H14	sing	1.08Å	1.10Å
C15	C16	sing	1.38Å	1.42Å	Aromatic
C15	H15	sing	1.08Å	1.10Å
C16	C17	doub	1.38Å	1.41Å	Aromatic
C16	H16	sing	1.08Å	1.10Å
C17	C18	sing	1.40Å	1.44Å	Aromatic
C17	H17	sing	1.08Å	1.10Å
C18	C19	doub	1.40Å	1.43Å	Aromatic
C18	C20	sing	1.47Å	1.55Å
C19	H19	sing	1.08Å	1.10Å
NI	C21	sing	1.47Å	1.49Å
NI	C22	sing	1.47Å	1.50Å
C21	H211	sing	1.09Å	1.11Å
C21	H212	sing	1.09Å	1.12Å
C21	H213	sing	1.09Å	1.11Å
C22	H221	sing	1.09Å	1.11Å
C22	H222	sing	1.09Å	1.12Å
C22	H223	sing	1.09Å	1.12Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CB	CA	HA1	110.1°	109.5°
CB	CA	HA2	115.2°	109.5°
CB	CA	HA3	110.1°	109.5°
CA	CB	C20	115.2°	109.5°
CA	CB	HB1	110.1°	109.4°
CA	CB	HB2	110.1°	109.5°
HA1	CA	HA2	110.1°	109.4°
HA1	CA	HA3	100.1°	109.4°
HA2	CA	HA3	110.1°	109.5°
C20	CB	HB1	110.1°	109.4°
C20	CB	HB2	110.1°	109.5°
CB	C20	C7	127.4°	120.0°
CB	C20	C18	112.3°	120.0°
HB1	CB	HB2	100.1°	109.5°
CA1	OL	C1	125.7°	106.7°
OL	CA1	CB1	111.6°	109.5°
OL	CA1	HA11	111.4°	109.5°
OL	CA1	HA12	111.4°	109.5°
OL	C1	C2	125.3°	119.9°
OL	C1	C6	115.7°	119.9°
CB1	CA1	HA11	111.4°	109.4°
CB1	CA1	HA12	111.4°	109.5°
CA1	CB1	NI	111.1°	109.5°
CA1	CB1	HB11	111.6°	109.5°
CA1	CB1	HB12	111.6°	109.4°
HA11	CA1	HA12	98.9°	109.5°
NI	CB1	HB11	111.6°	109.5°
NI	CB1	HB12	111.6°	109.5°
CB1	NI	C21	114.0°	106.7°
CB1	NI	C22	112.6°	106.7°
HB11	CB1	HB12	98.8°	109.5°
C2	C1	C6	119.0°	120.2°
C1	C2	C3	120.2°	120.1°
C1	C2	H2	121.8°	119.9°
C1	C6	C5	119.5°	120.1°
C1	C6	H6	120.9°	120.0°
C3	C2	H2	118.0°	120.0°
C2	C3	C4	121.9°	119.9°
C2	C3	H3	117.3°	120.0°
C4	C3	H3	120.9°	120.1°
C3	C4	C5	117.7°	119.8°
C3	C4	C7	119.7°	120.0°
C6	C5	C4	121.7°	119.9°
C6	C5	H5	118.9°	120.0°
C5	C6	H6	119.6°	120.0°
C4	C5	H5	119.4°	120.1°
C5	C4	C7	122.6°	120.1°
C4	C7	C8	108.9°	120.0°
C4	C7	C20	129.3°	120.1°
C8	C7	C20	121.8°	120.0°
C7	C8	C9	121.0°	120.1°
C7	C8	C13	120.8°	120.1°
C7	C20	C18	120.3°	120.0°
C9	C8	C13	118.2°	119.8°
C8	C9	C10	119.9°	119.8°
C8	C9	H9	120.9°	120.1°
C8	C13	C12	121.3°	119.8°
C8	C13	H13	121.2°	120.1°
C10	C9	H9	119.2°	120.0°
C9	C10	C11	120.2°	120.2°
C9	C10	H10	120.0°	119.9°
C11	C10	H10	119.8°	119.9°
C10	C11	C12	120.4°	120.3°
C10	C11	H11	119.5°	119.8°
C12	C11	H11	120.0°	119.8°
C11	C12	C13	120.0°	120.1°
C11	C12	H12	121.1°	120.0°
C13	C12	H12	118.9°	119.9°
C12	C13	H13	117.5°	120.1°
C15	C14	C19	120.2°	120.2°
C15	C14	H14	120.3°	119.9°
C14	C15	C16	120.4°	120.3°
C14	C15	H15	120.0°	119.8°
C19	C14	H14	119.5°	119.9°
C14	C19	C18	120.0°	119.8°
C14	C19	H19	119.5°	120.1°
C16	C15	H15	119.6°	119.9°
C15	C16	C17	119.6°	120.2°
C15	C16	H16	120.4°	119.9°
C17	C16	H16	120.0°	119.9°
C16	C17	C18	120.5°	119.8°
C16	C17	H17	119.0°	120.1°
C18	C17	H17	120.5°	120.1°
C17	C18	C19	119.4°	119.7°
C17	C18	C20	120.5°	120.2°
C19	C18	C20	120.1°	120.1°
C18	C19	H19	120.5°	120.1°
C21	NI	C22	109.7°	106.7°
NI	C21	H211	110.6°	109.4°
NI	C21	H212	114.0°	109.4°
NI	C21	H213	110.6°	109.4°
NI	C22	H221	111.0°	109.5°
NI	C22	H222	112.6°	109.5°
NI	C22	H223	111.1°	109.4°
H211	C21	H212	110.5°	109.5°
H211	C21	H213	99.7°	109.5°
H212	C21	H213	110.5°	109.5°
H221	C22	H222	111.1°	109.5°
H221	C22	H223	99.3°	109.5°
H222	C22	H223	111.1°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CB	CA	HA1	HA2	128.1°	120.0°
CB	CA	HA1	HA3	115.9°	120.0°
CB	CA	HA2	HA3	125.3°	120.1°
CA	CB	C20	HB1	125.3°	119.9°
CA	CB	C20	HB2	125.3°	120.0°
CA	CB	HB1	HB2	116.0°	120.0°
CA	CB	C20	C7	93.4°	60.0°
CA	CB	C20	C18	87.2°	120.0°
HA1	CA	HA2	HA3	109.5°	119.9°
HA1	CA	CB	C20	54.7°	60.0°
HA1	CA	CB	HB1	70.5°	179.9°
HA1	CA	CB	HB2	180.0°	60.0°
HA2	CA	CB	C20	180.0°	180.0°
HA2	CA	CB	HB1	54.7°	60.1°
HA2	CA	CB	HB2	54.7°	59.9°
HA3	CA	CB	C20	54.8°	60.0°
HA3	CA	CB	HB1	180.0°	60.0°
HA3	CA	CB	HB2	70.5°	180.0°
C20	CB	HB1	HB2	115.9°	120.0°
CB	C20	C7	C4	178.6°	180.0°
CB	C20	C7	C8	0.5°	0.1°
CB	C20	C7	C18	179.4°	179.9°
CB	C20	C18	C17	118.6°	114.7°
CB	C20	C18	C19	61.4°	65.0°
HB1	CB	C20	C7	31.8°	180.0°
HB1	CB	C20	C18	147.6°	0.1°
HB2	CB	C20	C7	141.3°	60.0°
HB2	CB	C20	C18	38.1°	120.0°
OL	CA1	CB1	HA11	125.3°	120.0°
OL	CA1	CB1	HA12	125.3°	120.0°
OL	CA1	HA11	HA12	117.3°	120.1°
OL	CA1	CB1	NI	140.5°	65.0°
OL	CA1	CB1	HB11	15.3°	175.0°
OL	CA1	CB1	HB12	94.2°	55.0°
CA1	OL	C1	C2	0.1°	180.0°
CA1	OL	C1	C6	179.3°	0.0°
C1	OL	CA1	CB1	178.7°	179.9°
C1	OL	CA1	HA11	53.4°	60.0°
C1	OL	CA1	HA12	56.1°	60.0°
OL	C1	C2	C6	179.2°	180.0°
OL	C1	C2	C3	178.5°	180.0°
OL	C1	C2	H2	1.5°	0.1°
OL	C1	C6	C5	178.6°	179.8°
OL	C1	C6	H6	1.4°	0.0°
CB1	CA1	HA11	HA12	117.3°	120.0°
CA1	CB1	NI	HB11	125.2°	120.1°
CA1	CB1	NI	HB12	125.3°	119.9°
CA1	CB1	HB11	HB12	117.5°	119.9°
CA1	CB1	NI	C21	59.8°	76.3°
CA1	CB1	NI	C22	66.0°	170.0°
HA11	CA1	CB1	NI	94.2°	55.0°
HA11	CA1	CB1	HB11	140.6°	65.1°
HA11	CA1	CB1	HB12	31.1°	175.0°
HA12	CA1	CB1	NI	15.2°	175.0°
HA12	CA1	CB1	HB11	110.0°	54.9°
HA12	CA1	CB1	HB12	140.5°	65.0°
NI	CB1	HB11	HB12	117.5°	120.1°
CB1	NI	C21	C22	127.3°	113.7°
CB1	NI	C21	H211	54.8°	180.0°
CB1	NI	C21	H212	180.0°	60.0°
CB1	NI	C21	H213	54.7°	60.0°
CB1	NI	C22	H221	54.7°	60.0°
CB1	NI	C22	H222	180.0°	180.0°
CB1	NI	C22	H223	54.8°	60.0°
HB11	CB1	NI	C21	65.4°	43.8°
HB11	CB1	NI	C22	168.8°	70.0°
HB12	CB1	NI	C21	174.9°	163.8°
HB12	CB1	NI	C22	59.3°	50.1°
C1	C2	C3	H2	180.0°	179.9°
C1	C2	C3	C4	0.2°	0.0°
C1	C2	C3	H3	179.8°	179.9°
C2	C1	C6	C5	0.7°	0.2°
C2	C1	C6	H6	179.3°	180.0°
C6	C1	C2	C3	0.7°	0.0°
C6	C1	C2	H2	179.3°	179.9°
C1	C6	C5	H6	180.0°	179.8°
C1	C6	C5	C4	0.1°	0.5°
C1	C6	C5	H5	179.9°	180.0°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	C5	0.3°	0.3°
C2	C3	C4	C7	177.7°	179.9°
H2	C2	C3	C4	179.8°	179.9°
H2	C2	C3	H3	0.2°	0.1°
C3	C4	C5	C6	0.3°	0.5°
C3	C4	C5	C7	178.0°	179.8°
C3	C4	C5	H5	179.7°	180.0°
C3	C4	C7	C8	120.0°	65.1°
C3	C4	C7	C20	59.2°	115.0°
H3	C3	C4	C5	179.7°	179.8°
H3	C3	C4	C7	2.3°	0.0°
C6	C5	C4	H5	180.0°	179.5°
C6	C5	C4	C7	177.6°	179.7°
C4	C5	C6	H6	179.8°	179.7°
C5	C4	C7	C8	57.9°	114.7°
C5	C4	C7	C20	122.9°	65.2°
H5	C5	C6	H6	0.1°	0.2°
H5	C5	C4	C7	2.4°	0.2°
C4	C7	C8	C20	179.3°	179.9°
C4	C7	C8	C9	117.2°	65.0°
C4	C7	C8	C13	62.2°	114.8°
C4	C7	C20	C18	0.8°	0.1°
C7	C8	C9	C13	179.4°	179.8°
C7	C8	C9	C10	179.6°	180.0°
C7	C8	C9	H9	0.4°	0.0°
C7	C8	C13	C12	179.5°	179.7°
C7	C8	C13	H13	0.5°	0.2°
C8	C7	C20	C18	179.9°	180.0°
C20	C7	C8	C9	63.6°	114.9°
C20	C7	C8	C13	117.0°	65.3°
C7	C20	C18	C17	61.9°	65.2°
C7	C20	C18	C19	118.1°	115.0°
C8	C9	C10	H9	180.0°	180.0°
C8	C9	C10	C11	0.2°	0.0°
C8	C9	C10	H10	179.8°	180.0°
C9	C8	C13	C12	0.1°	0.5°
C9	C8	C13	H13	179.9°	180.0°
C13	C8	C9	C10	0.2°	0.2°
C13	C8	C9	H9	179.8°	179.8°
C8	C13	C12	C11	0.0°	0.6°
C8	C13	C12	H13	180.0°	179.5°
C8	C13	C12	H12	180.0°	179.7°
C9	C10	C11	H10	180.0°	180.0°
C9	C10	C11	C12	0.1°	0.1°
C9	C10	C11	H11	179.8°	180.0°
H9	C9	C10	C11	179.8°	180.0°
H9	C9	C10	H10	0.2°	0.1°
C10	C11	C12	H11	180.0°	179.9°
C10	C11	C12	C13	0.0°	0.3°
C10	C11	C12	H12	179.9°	179.9°
H10	C10	C11	C12	179.9°	180.0°
H10	C10	C11	H11	0.1°	0.1°
C11	C12	C13	H12	180.0°	179.7°
C11	C12	C13	H13	179.9°	179.9°
H11	C11	C12	C13	179.9°	179.8°
H11	C11	C12	H12	0.1°	0.0°
H12	C12	C13	H13	0.1°	0.2°
C15	C14	C19	H14	180.0°	179.9°
C14	C15	C16	H15	180.0°	180.0°
C14	C15	C16	C17	0.1°	0.2°
C14	C15	C16	H16	179.9°	179.9°
C15	C14	C19	C18	0.1°	0.1°
C15	C14	C19	H19	179.9°	179.9°
C19	C14	C15	C16	0.0°	0.1°
C19	C14	C15	H15	180.0°	180.0°
C14	C19	C18	C17	0.0°	0.2°
C14	C19	C18	H19	180.0°	180.0°
C14	C19	C18	C20	180.0°	179.9°
H14	C14	C15	C16	180.0°	180.0°
H14	C14	C15	H15	0.0°	0.1°
H14	C14	C19	C18	180.0°	180.0°
H14	C14	C19	H19	0.1°	0.0°
C15	C16	C17	H16	180.0°	179.9°
C15	C16	C17	C18	0.1°	0.5°
C15	C16	C17	H17	179.9°	180.0°
H15	C15	C16	C17	179.9°	179.8°
H15	C15	C16	H16	0.1°	0.1°
C16	C17	C18	H17	180.0°	179.6°
C16	C17	C18	C19	0.0°	0.5°
C16	C17	C18	C20	180.0°	179.8°
H16	C16	C17	C18	179.9°	179.7°
H16	C16	C17	H17	0.1°	0.1°
C17	C18	C19	C20	180.0°	179.8°
C17	C18	C19	H19	179.9°	179.8°
H17	C17	C18	C19	180.0°	180.0°
H17	C17	C18	C20	0.0°	0.2°
C20	C18	C19	H19	0.1°	0.0°
NI	C21	H211	H212	127.2°	120.0°
NI	C21	H211	H213	116.4°	119.9°
NI	C21	H212	H213	125.3°	119.9°
C21	NI	C22	H221	177.2°	173.7°
C21	NI	C22	H222	51.9°	66.3°
C21	NI	C22	H223	73.3°	53.8°
C22	NI	C21	H211	72.5°	66.2°
C22	NI	C21	H212	52.7°	173.8°
C22	NI	C21	H213	178.0°	53.8°
NI	C22	H221	H222	126.1°	120.0°
NI	C22	H221	H223	117.0°	120.0°
NI	C22	H222	H223	125.2°	120.0°
H211	C21	H212	H213	109.5°	120.1°
H221	C22	H222	H223	109.5°	120.0°

Definition date:	2005-01-14
Last modified:	2021-03-01
Release status:	REL
Processing site:	RCSB
Derived from:	1YA4