THA

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.36Å	1.39Å	Aromatic
C1	C6	sing	1.39Å	1.39Å	Aromatic
C1	H1	sing	1.08Å	1.10Å
C2	C3	sing	1.41Å	1.39Å	Aromatic
C2	H2	sing	1.08Å	1.10Å
C3	C4	doub	1.41Å	1.44Å	Aromatic
C3	N7	sing	1.33Å	1.31Å	Aromatic
C4	C5	sing	1.40Å	1.41Å	Aromatic
C4	C10	sing	1.41Å	1.42Å	Aromatic
C5	C6	doub	1.36Å	1.39Å	Aromatic
C5	H5	sing	1.08Å	1.10Å
C6	H6	sing	1.08Å	1.10Å
N7	C8	doub	1.32Å	1.31Å	Aromatic
C8	C9	sing	1.38Å	1.42Å	Aromatic
C8	C11	sing	1.51Å	1.55Å
C9	C10	doub	1.39Å	1.42Å	Aromatic
C9	C14	sing	1.51Å	1.57Å
C10	N15	sing	1.39Å	1.35Å
C11	C12	sing	1.53Å	1.55Å
C11	H111	sing	1.09Å	1.11Å
C11	H112	sing	1.09Å	1.12Å
C12	C13	sing	1.53Å	1.54Å
C12	H121	sing	1.09Å	1.11Å
C12	H122	sing	1.09Å	1.12Å
C13	C14	sing	1.53Å	1.55Å
C13	H131	sing	1.09Å	1.12Å
C13	H132	sing	1.09Å	1.12Å
C14	H141	sing	1.09Å	1.12Å
C14	H142	sing	1.09Å	1.11Å
N15	HN51	sing	0.97Å	1.02Å
N15	HN52	sing	0.97Å	1.02Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	120.6°	121.1°
C2	C1	H1	119.7°	119.5°
C1	C2	C3	120.3°	119.8°
C1	C2	H2	119.7°	120.1°
C6	C1	H1	119.7°	119.5°
C1	C6	C5	120.4°	120.8°
C1	C6	H6	119.8°	119.6°
C3	C2	H2	120.0°	120.1°
C2	C3	C4	119.9°	119.0°
C2	C3	N7	118.9°	121.3°
C4	C3	N7	121.2°	119.7°
C3	C4	C5	117.8°	119.8°
C3	C4	C10	117.5°	118.6°
C3	N7	C8	122.6°	122.6°
C5	C4	C10	124.6°	121.6°
C4	C5	C6	120.9°	119.6°
C4	C5	H5	120.3°	120.2°
C4	C10	C9	118.7°	118.4°
C4	C10	N15	121.7°	120.8°
C6	C5	H5	118.8°	120.2°
C5	C6	H6	119.8°	119.6°
N7	C8	C9	121.6°	120.9°
N7	C8	C11	116.8°	117.0°
C9	C8	C11	121.5°	122.1°
C8	C9	C10	118.3°	119.7°
C8	C9	C14	118.5°	122.8°
C8	C11	C12	115.6°	110.6°
C8	C11	H111	110.0°	109.2°
C8	C11	H112	110.0°	109.2°
C10	C9	C14	123.2°	117.5°
C9	C10	N15	119.6°	120.8°
C9	C14	C13	116.6°	110.6°
C9	C14	H141	109.7°	109.2°
C9	C14	H142	109.7°	109.3°
C10	N15	HN51	121.7°	120.0°
C10	N15	HN52	107.9°	120.0°
C12	C11	H111	109.9°	109.3°
C12	C11	H112	109.9°	109.3°
C11	C12	C13	110.4°	108.5°
C11	C12	H121	111.9°	109.6°
C11	C12	H122	111.9°	109.7°
H111	C11	H112	100.2°	109.1°
C13	C12	H121	111.9°	109.6°
C13	C12	H122	111.8°	109.6°
C12	C13	C14	110.6°	108.4°
C12	C13	H131	111.8°	109.7°
C12	C13	H132	111.8°	109.7°
H121	C12	H122	98.5°	109.8°
C14	C13	H131	111.7°	109.7°
C14	C13	H132	111.8°	109.6°
C13	C14	H141	109.6°	109.2°
C13	C14	H142	109.6°	109.3°
H131	C13	H132	98.6°	109.7°
H141	C14	H142	100.5°	109.2°
HN51	N15	HN52	107.8°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	H1	180.0°	180.0°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	C4	0.1°	0.3°
C1	C2	C3	N7	180.0°	180.0°
C2	C1	C6	C5	0.0°	0.0°
C2	C1	C6	H6	180.0°	180.0°
C6	C1	C2	C3	0.1°	0.0°
C6	C1	C2	H2	179.9°	180.0°
C1	C6	C5	C4	0.0°	0.3°
C1	C6	C5	H6	180.0°	179.9°
C1	C6	C5	H5	179.9°	180.0°
H1	C1	C2	C3	180.0°	180.0°
H1	C1	C2	H2	0.0°	0.0°
H1	C1	C6	C5	180.0°	180.0°
H1	C1	C6	H6	0.0°	0.0°
C2	C3	C4	N7	179.9°	179.8°
C2	C3	C4	C5	0.0°	0.5°
C2	C3	C4	C10	180.0°	179.6°
C2	C3	N7	C8	179.9°	179.9°
H2	C2	C3	C4	179.9°	179.7°
H2	C2	C3	N7	0.0°	0.0°
C3	C4	C5	C10	179.9°	179.1°
C3	C4	C5	C6	0.0°	0.6°
C3	C4	C5	H5	179.9°	179.7°
C4	C3	N7	C8	0.2°	0.2°
C3	C4	C10	C9	0.6°	0.7°
C3	C4	C10	N15	178.8°	179.6°
N7	C3	C4	C5	179.9°	179.7°
N7	C3	C4	C10	0.1°	0.6°
C3	N7	C8	C9	0.8°	0.2°
C3	N7	C8	C11	177.0°	179.7°
C4	C5	C6	H5	180.0°	179.7°
C4	C5	C6	H6	179.9°	179.7°
C5	C4	C10	C9	179.4°	179.7°
C5	C4	C10	N15	1.1°	0.6°
C10	C4	C5	C6	179.9°	179.6°
C10	C4	C5	H5	0.1°	0.7°
C4	C10	C9	C8	1.2°	0.3°
C4	C10	C9	N15	179.5°	179.7°
C4	C10	C9	C14	177.9°	180.0°
C4	C10	N15	HN51	180.0°	0.3°
C4	C10	N15	HN52	54.8°	179.4°
H5	C5	C6	H6	0.1°	0.0°
N7	C8	C9	C11	176.0°	179.9°
N7	C8	C9	C10	1.3°	0.2°
N7	C8	C9	C14	178.2°	179.6°
N7	C8	C11	C12	163.4°	162.2°
N7	C8	C11	H111	38.1°	41.8°
N7	C8	C11	H112	71.4°	77.5°
C8	C9	C10	C14	176.8°	179.8°
C8	C9	C10	N15	178.3°	180.0°
C9	C8	C11	C12	20.4°	17.9°
C9	C8	C11	H111	145.6°	138.3°
C9	C8	C11	H112	104.9°	102.4°
C8	C9	C14	C13	18.7°	17.4°
C8	C9	C14	H141	143.9°	102.8°
C8	C9	C14	H142	106.6°	137.8°
C11	C8	C9	C10	177.3°	179.7°
C11	C8	C9	C14	5.8°	0.5°
C8	C11	C12	H111	125.3°	120.3°
C8	C11	C12	H112	125.2°	120.3°
C8	C11	H111	H112	115.8°	119.4°
C8	C11	C12	C13	46.5°	51.5°
C8	C11	C12	H121	78.7°	68.2°
C8	C11	C12	H122	171.8°	171.2°
C10	C9	C14	C13	164.5°	162.8°
C10	C9	C14	H141	39.3°	77.0°
C10	C9	C14	H142	70.2°	42.4°
C9	C10	N15	HN51	0.6°	180.0°
C9	C10	N15	HN52	124.7°	0.3°
C14	C9	C10	N15	1.6°	0.2°
C9	C14	C13	C12	45.2°	50.9°
C9	C14	C13	H141	125.3°	120.2°
C9	C14	C13	H142	125.3°	120.3°
C9	C14	C13	H131	170.5°	170.7°
C9	C14	C13	H132	80.1°	68.8°
C9	C14	H141	H142	115.5°	119.4°
C10	N15	HN51	HN52	125.3°	179.7°
C12	C11	H111	H112	115.7°	119.4°
C11	C12	C13	H121	125.3°	119.7°
C11	C12	C13	H122	125.3°	119.7°
C11	C12	H121	H122	117.8°	120.5°
C11	C12	C13	C14	58.3°	70.1°
C11	C12	C13	H131	176.4°	170.2°
C11	C12	C13	H132	67.0°	49.5°
H111	C11	C12	C13	171.9°	171.8°
H111	C11	C12	H121	46.6°	52.2°
H111	C11	C12	H122	62.9°	68.5°
H112	C11	C12	C13	78.7°	68.8°
H112	C11	C12	H121	156.0°	171.5°
H112	C11	C12	H122	46.5°	50.9°
C13	C12	H121	H122	117.7°	120.5°
C12	C13	C14	H131	125.3°	119.8°
C12	C13	C14	H132	125.3°	119.7°
C12	C13	H131	H132	117.7°	120.6°
C12	C13	C14	H141	170.5°	69.3°
C12	C13	C14	H142	80.1°	171.2°
H121	C12	C13	C14	67.0°	49.6°
H121	C12	C13	H131	58.3°	70.2°
H121	C12	C13	H132	167.7°	169.2°
H122	C12	C13	C14	176.4°	170.2°
H122	C12	C13	H131	51.2°	50.4°
H122	C12	C13	H132	58.3°	70.2°
C14	C13	H131	H132	117.7°	120.5°
C13	C14	H141	H142	115.4°	119.5°
H131	C13	C14	H141	64.2°	50.4°
H131	C13	C14	H142	45.2°	69.0°
H132	C13	C14	H141	45.2°	171.0°
H132	C13	C14	H142	154.6°	51.5°

Definition date:	1999-07-08
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	1ACJ