TTX

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C7	N1	sing	0.00Å	1.38Å
C7	H71	sing	0.00Å	1.12Å
C7	H72	sing	0.00Å	1.12Å
C7	H73	sing	0.00Å	1.11Å
N1	C15	sing	0.00Å	1.34Å
N1	C6	sing	0.00Å	1.45Å
C15	C16	doub	0.00Å	1.35Å
C15	C14	sing	0.00Å	1.33Å
C16	C17	sing	0.00Å	1.49Å
C16	H161	sing	0.00Å	1.10Å
C17	C22	doub	0.00Å	1.36Å	Aromatic
C17	C18	sing	0.00Å	1.37Å	Aromatic
C22	C21	sing	0.00Å	1.37Å	Aromatic
C22	H221	sing	0.00Å	1.10Å
C21	C20	doub	0.00Å	1.34Å	Aromatic
C21	H211	sing	0.00Å	1.10Å
C20	C19	sing	0.00Å	1.35Å	Aromatic
C20	H201	sing	0.00Å	1.10Å
C19	C18	doub	0.00Å	1.35Å	Aromatic
C19	H191	sing	0.00Å	1.10Å
C18	H181	sing	0.00Å	1.10Å
C6	O1	doub	0.00Å	1.43Å
C6	C5	sing	0.00Å	1.64Å
C5	C4	sing	0.00Å	1.52Å
C5	N2	sing	0.00Å	1.50Å
C5	H51	sing	0.00Å	1.11Å
C4	C2	sing	0.00Å	1.49Å
C4	H41	sing	0.00Å	1.11Å
C4	H42	sing	0.00Å	1.11Å
C2	C1	sing	0.00Å	1.49Å
C2	C3	sing	0.00Å	1.52Å
C2	H21	sing	0.00Å	1.11Å
C1	H11	sing	0.00Å	1.11Å
C1	H12	sing	0.00Å	1.12Å
C1	H13	sing	0.00Å	1.11Å
C3	H31	sing	0.00Å	1.12Å
C3	H32	sing	0.00Å	1.12Å
C3	H33	sing	0.00Å	1.11Å
N2	C8	sing	0.00Å	1.34Å
N2	HN21	sing	0.00Å	1.02Å
C8	O2	doub	0.00Å	1.21Å
C8	C9	sing	0.00Å	1.50Å
C9	C10	sing	0.00Å	1.50Å
C9	N3	sing	0.00Å	1.42Å
C9	H91	sing	0.00Å	1.12Å
C10	H101	sing	0.00Å	1.11Å
C10	H102	sing	0.00Å	1.11Å
C10	H103	sing	0.00Å	1.12Å
N3	C11	sing	0.00Å	1.43Å
N3	C12	sing	0.00Å	1.29Å
C11	H111	sing	0.00Å	1.11Å
C11	H112	sing	0.00Å	1.12Å
C11	H113	sing	0.00Å	1.11Å
C12	O3	doub	0.00Å	1.22Å
C12	C13	sing	0.00Å	1.51Å
C13	N4	sing	0.00Å	1.47Å
C13	H131	sing	0.00Å	1.11Å
C13	H132	sing	0.00Å	1.11Å
N4	C14	sing	0.00Å	1.33Å
N4	HN41	sing	0.00Å	1.02Å
C14	O4	doub	0.00Å	1.20Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N1	C7	H71	108.4°	90.0°
N1	C7	H72	120.0°	90.0°
N1	C7	H73	108.4°	90.0°
C7	N1	C15	120.0°	90.0°
C7	N1	C6	95.5°	90.0°
H71	C7	H72	108.5°	90.0°
H71	C7	H73	101.5°	90.0°
H72	C7	H73	108.4°	90.0°
C15	N1	C6	141.3°	90.0°
N1	C15	C16	119.1°	90.0°
N1	C15	C14	121.1°	90.0°
N1	C6	O1	123.4°	90.0°
N1	C6	C5	91.9°	90.0°
C16	C15	C14	119.4°	90.0°
C15	C16	C17	132.2°	90.0°
C15	C16	H161	107.6°	90.0°
C15	C14	N4	121.7°	90.0°
C15	C14	O4	118.5°	90.0°
C17	C16	H161	120.2°	90.0°
C16	C17	C22	114.6°	90.0°
C16	C17	C18	130.8°	90.0°
C22	C17	C18	114.6°	90.0°
C17	C22	C21	123.2°	90.0°
C17	C22	H221	117.7°	90.0°
C17	C18	C19	122.7°	90.0°
C17	C18	H181	119.2°	90.0°
C21	C22	H221	119.0°	90.0°
C22	C21	C20	120.4°	90.0°
C22	C21	H211	120.9°	90.0°
C20	C21	H211	118.7°	90.0°
C21	C20	C19	117.8°	90.0°
C21	C20	H201	120.8°	90.0°
C19	C20	H201	121.4°	90.0°
C20	C19	C18	121.3°	90.0°
C20	C19	H191	119.3°	90.0°
C18	C19	H191	119.5°	90.0°
C19	C18	H181	118.1°	90.0°
O1	C6	C5	116.2°	90.0°
C6	C5	C4	121.7°	90.0°
C6	C5	N2	101.7°	90.0°
C6	C5	H51	107.3°	90.0°
C4	C5	N2	110.6°	90.0°
C4	C5	H51	97.6°	90.0°
C5	C4	C2	121.0°	90.0°
C5	C4	H41	108.1°	90.0°
C5	C4	H42	108.1°	90.0°
N2	C5	H51	119.1°	90.0°
C5	N2	C8	124.2°	90.0°
C5	N2	HN21	123.8°	90.0°
C2	C4	H41	108.1°	90.0°
C2	C4	H42	108.0°	90.0°
C4	C2	C1	110.9°	90.0°
C4	C2	C3	108.6°	90.0°
C4	C2	H21	108.7°	90.0°
H41	C4	H42	101.8°	90.0°
C1	C2	C3	108.0°	90.0°
C1	C2	H21	109.2°	90.0°
C2	C1	H11	111.7°	90.0°
C2	C1	H12	110.9°	90.0°
C2	C1	H13	111.7°	90.0°
C3	C2	H21	111.6°	90.0°
C2	C3	H31	112.5°	90.0°
C2	C3	H32	108.6°	90.0°
C2	C3	H33	112.6°	90.0°
H11	C1	H12	111.7°	90.0°
H11	C1	H13	98.7°	90.0°
H12	C1	H13	111.7°	90.0°
H31	C3	H32	112.5°	90.0°
H31	C3	H33	97.9°	90.0°
H32	C3	H33	112.5°	90.0°
C8	N2	HN21	112.0°	90.0°
N2	C8	O2	119.5°	90.0°
N2	C8	C9	122.1°	90.0°
O2	C8	C9	118.4°	90.0°
C8	C9	C10	109.8°	90.0°
C8	C9	N3	111.7°	90.0°
C8	C9	H91	107.7°	90.0°
C10	C9	N3	109.5°	90.0°
C10	C9	H91	110.0°	90.0°
C9	C10	H101	112.1°	90.0°
C9	C10	H102	109.8°	90.0°
C9	C10	H103	112.1°	90.0°
N3	C9	H91	108.1°	90.0°
C9	N3	C11	121.5°	90.0°
C9	N3	C12	123.9°	90.0°
H101	C10	H102	112.1°	90.0°
H101	C10	H103	98.3°	90.0°
H102	C10	H103	112.1°	90.0°
C11	N3	C12	114.6°	90.0°
N3	C11	H111	107.9°	90.0°
N3	C11	H112	121.4°	90.0°
N3	C11	H113	107.9°	90.0°
N3	C12	O3	119.2°	90.0°
N3	C12	C13	119.2°	90.0°
H111	C11	H112	107.9°	90.0°
H111	C11	H113	101.9°	90.0°
H112	C11	H113	108.0°	90.0°
O3	C12	C13	121.6°	90.0°
C12	C13	N4	107.4°	90.0°
C12	C13	H131	113.0°	90.0°
C12	C13	H132	113.0°	90.0°
N4	C13	H131	113.0°	90.0°
N4	C13	H132	113.0°	90.0°
C13	N4	C14	130.1°	90.0°
C13	N4	HN41	121.1°	90.0°
H131	C13	H132	97.5°	90.0°
C14	N4	HN41	108.8°	90.0°
N4	C14	O4	119.7°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C7	H71	H72	131.8°	90.0°
N1	C7	H71	H73	114.1°	90.0°
N1	C7	H72	H73	125.3°	90.0°
C7	N1	C15	C6	154.1°	90.0°
C7	N1	C15	C16	4.8°	90.0°
C7	N1	C15	C14	177.9°	90.0°
C7	N1	C6	O1	40.0°	90.0°
C7	N1	C6	C5	83.4°	90.0°
H71	C7	H72	H73	109.5°	90.0°
H71	C7	N1	C15	54.7°	90.0°
H71	C7	N1	C6	109.4°	90.0°
H72	C7	N1	C15	180.0°	90.0°
H72	C7	N1	C6	15.9°	90.0°
H73	C7	N1	C15	54.7°	90.0°
H73	C7	N1	C6	141.2°	90.0°
N1	C15	C16	C14	173.3°	90.0°
N1	C15	C16	C17	5.7°	90.0°
N1	C15	C16	H161	174.3°	90.0°
C15	N1	C6	O1	162.3°	90.0°
C15	N1	C6	C5	74.3°	90.0°
N1	C15	C14	N4	6.9°	90.0°
N1	C15	C14	O4	175.2°	90.0°
C6	N1	C15	C16	158.9°	90.0°
C6	N1	C15	C14	27.9°	90.0°
N1	C6	O1	C5	111.6°	90.0°
N1	C6	C5	C4	128.3°	90.0°
N1	C6	C5	N2	108.2°	90.0°
N1	C6	C5	H51	17.5°	90.0°
C15	C16	C17	H161	180.0°	90.0°
C15	C16	C17	C22	179.3°	90.0°
C15	C16	C17	C18	2.8°	90.0°
C16	C15	C14	N4	180.0°	90.0°
C16	C15	C14	O4	2.0°	90.0°
C14	C15	C16	C17	179.0°	90.0°
C14	C15	C16	H161	1.0°	90.0°
C15	C14	N4	C13	171.3°	90.0°
C15	C14	N4	O4	177.9°	90.0°
C15	C14	N4	HN41	8.7°	90.0°
C16	C17	C22	C18	178.3°	90.0°
C16	C17	C22	C21	177.0°	90.0°
C16	C17	C22	H221	3.0°	90.0°
C16	C17	C18	C19	176.9°	90.0°
C16	C17	C18	H181	3.0°	90.0°
H161	C16	C17	C22	0.8°	90.0°
H161	C16	C17	C18	177.2°	90.0°
C17	C22	C21	H221	180.0°	90.0°
C17	C22	C21	C20	1.0°	90.0°
C17	C22	C21	H211	179.0°	90.0°
C22	C17	C18	C19	1.0°	90.0°
C22	C17	C18	H181	179.0°	90.0°
C18	C17	C22	C21	1.3°	90.0°
C18	C17	C22	H221	178.7°	90.0°
C17	C18	C19	C20	0.4°	90.0°
C17	C18	C19	H181	180.0°	90.0°
C17	C18	C19	H191	179.6°	90.0°
C22	C21	C20	H211	180.0°	90.0°
C22	C21	C20	C19	0.4°	90.0°
C22	C21	C20	H201	179.7°	90.0°
H221	C22	C21	C20	179.0°	90.0°
H221	C22	C21	H211	1.1°	90.0°
C21	C20	C19	H201	180.0°	90.0°
C21	C20	C19	C18	0.1°	90.0°
C21	C20	C19	H191	179.9°	90.0°
H211	C21	C20	C19	179.6°	90.0°
H211	C21	C20	H201	0.4°	90.0°
C20	C19	C18	H191	180.0°	90.0°
C20	C19	C18	H181	179.6°	90.0°
H201	C20	C19	C18	179.9°	90.0°
H201	C20	C19	H191	0.1°	90.0°
H191	C19	C18	H181	0.4°	90.0°
O1	C6	C5	C4	0.8°	90.0°
O1	C6	C5	N2	122.7°	90.0°
O1	C6	C5	H51	111.6°	90.0°
C6	C5	C4	N2	119.2°	90.0°
C6	C5	C4	H51	115.8°	90.0°
C6	C5	N2	H51	117.5°	90.0°
C6	C5	C4	C2	58.7°	90.0°
C6	C5	C4	H41	66.6°	90.0°
C6	C5	C4	H42	176.1°	90.0°
C6	C5	N2	C8	120.1°	90.0°
C6	C5	N2	HN21	59.9°	90.0°
C4	C5	N2	H51	111.8°	90.0°
C5	C4	C2	H41	125.3°	90.0°
C5	C4	C2	H42	125.3°	90.0°
C5	C4	H41	H42	113.7°	90.0°
C5	C4	C2	C1	88.0°	90.0°
C5	C4	C2	C3	153.6°	90.0°
C5	C4	C2	H21	32.1°	90.0°
C4	C5	N2	C8	109.2°	90.0°
C4	C5	N2	HN21	70.8°	90.0°
N2	C5	C4	C2	177.8°	90.0°
N2	C5	C4	H41	52.6°	90.0°
N2	C5	C4	H42	56.9°	90.0°
C5	N2	C8	HN21	180.0°	90.0°
C5	N2	C8	O2	31.2°	90.0°
C5	N2	C8	C9	147.6°	90.0°
H51	C5	C4	C2	57.1°	90.0°
H51	C5	C4	H41	177.6°	90.0°
H51	C5	C4	H42	68.1°	90.0°
H51	C5	N2	C8	2.6°	90.0°
H51	C5	N2	HN21	177.4°	90.0°
C2	C4	H41	H42	113.7°	90.0°
C4	C2	C1	C3	118.8°	90.0°
C4	C2	C1	H21	119.7°	90.0°
C4	C2	C3	H21	119.7°	90.0°
C4	C2	C1	H11	54.8°	90.0°
C4	C2	C1	H12	180.0°	90.0°
C4	C2	C1	H13	54.7°	90.0°
C4	C2	C3	H31	54.7°	90.0°
C4	C2	C3	H32	180.0°	90.0°
C4	C2	C3	H33	54.8°	90.0°
H41	C4	C2	C1	146.8°	90.0°
H41	C4	C2	C3	28.3°	90.0°
H41	C4	C2	H21	93.2°	90.0°
H42	C4	C2	C1	37.3°	90.0°
H42	C4	C2	C3	81.2°	90.0°
H42	C4	C2	H21	157.4°	90.0°
C1	C2	C3	H21	120.0°	90.0°
C2	C1	H11	H12	124.8°	90.0°
C2	C1	H11	H13	117.6°	90.0°
C2	C1	H12	H13	125.2°	90.0°
C1	C2	C3	H31	175.0°	90.0°
C1	C2	C3	H32	59.7°	90.0°
C1	C2	C3	H33	65.5°	90.0°
C3	C2	C1	H11	64.0°	90.0°
C3	C2	C1	H12	61.2°	90.0°
C3	C2	C1	H13	173.5°	90.0°
C2	C3	H31	H32	123.0°	90.0°
C2	C3	H31	H33	118.5°	90.0°
C2	C3	H32	H33	125.3°	90.0°
H21	C2	C1	H11	174.5°	90.0°
H21	C2	C1	H12	60.3°	90.0°
H21	C2	C1	H13	65.0°	90.0°
H21	C2	C3	H31	64.9°	90.0°
H21	C2	C3	H32	60.3°	90.0°
H21	C2	C3	H33	174.4°	90.0°
H11	C1	H12	H13	109.5°	90.0°
H31	C3	H32	H33	109.5°	90.0°
N2	C8	O2	C9	178.9°	90.0°
N2	C8	C9	C10	126.8°	90.0°
N2	C8	C9	N3	5.2°	90.0°
N2	C8	C9	H91	113.4°	90.0°
HN21	N2	C8	O2	148.8°	90.0°
HN21	N2	C8	C9	32.4°	90.0°
O2	C8	C9	C10	54.3°	90.0°
O2	C8	C9	N3	175.9°	90.0°
O2	C8	C9	H91	65.5°	90.0°
C8	C9	C10	N3	122.9°	90.0°
C8	C9	C10	H91	118.4°	90.0°
C8	C9	N3	H91	118.3°	90.0°
C8	C9	C10	H101	54.7°	90.0°
C8	C9	C10	H102	180.0°	90.0°
C8	C9	C10	H103	54.8°	90.0°
C8	C9	N3	C11	82.7°	90.0°
C8	C9	N3	C12	99.3°	90.0°
C10	C9	N3	H91	119.8°	90.0°
C9	C10	H101	H102	124.0°	90.0°
C9	C10	H101	H103	118.0°	90.0°
C9	C10	H102	H103	125.3°	90.0°
C10	C9	N3	C11	39.2°	90.0°
C10	C9	N3	C12	138.9°	90.0°
N3	C9	C10	H101	177.7°	90.0°
N3	C9	C10	H102	57.1°	90.0°
N3	C9	C10	H103	68.2°	90.0°
C9	N3	C11	C12	178.2°	90.0°
C9	N3	C11	H111	54.7°	90.0°
C9	N3	C11	H112	180.0°	90.0°
C9	N3	C11	H113	54.7°	90.0°
C9	N3	C12	O3	178.7°	90.0°
C9	N3	C12	C13	3.0°	90.0°
H91	C9	C10	H101	63.7°	90.0°
H91	C9	C10	H102	61.6°	90.0°
H91	C9	C10	H103	173.1°	90.0°
H91	C9	N3	C11	159.0°	90.0°
H91	C9	N3	C12	19.1°	90.0°
H101	C10	H102	H103	109.5°	90.0°
N3	C11	H111	H112	132.9°	90.0°
N3	C11	H111	H113	113.5°	90.0°
N3	C11	H112	H113	125.3°	90.0°
C11	N3	C12	O3	0.5°	90.0°
C11	N3	C12	C13	178.8°	90.0°
C12	N3	C11	H111	123.5°	90.0°
C12	N3	C11	H112	1.7°	90.0°
C12	N3	C11	H113	127.0°	90.0°
N3	C12	O3	C13	178.2°	90.0°
N3	C12	C13	N4	69.3°	90.0°
N3	C12	C13	H131	56.0°	90.0°
N3	C12	C13	H132	165.4°	90.0°
H111	C11	H112	H113	109.5°	90.0°
O3	C12	C13	N4	108.9°	90.0°
O3	C12	C13	H131	125.8°	90.0°
O3	C12	C13	H132	16.3°	90.0°
C12	C13	N4	H131	125.3°	90.0°
C12	C13	N4	H132	125.3°	90.0°
C12	C13	H131	H132	118.9°	90.0°
C12	C13	N4	C14	147.6°	90.0°
C12	C13	N4	HN41	32.4°	90.0°
N4	C13	H131	H132	118.9°	90.0°
C13	N4	C14	HN41	180.0°	90.0°
C13	N4	C14	O4	6.7°	90.0°
H131	C13	N4	C14	22.4°	90.0°
H131	C13	N4	HN41	157.6°	90.0°
H132	C13	N4	C14	87.1°	90.0°
H132	C13	N4	HN41	92.9°	90.0°
HN41	N4	C14	O4	173.3°	90.0°

Definition date:	2002-01-14
Last modified:	2021-05-11
Release status:	REL
Processing site:	RCSB
Derived from:	1KMH