Obsolete: THB

THB was replaced with H4B on

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C2	doub	1.32Å	1.34Å	Aromatic
N1	C8A	sing	1.34Å	1.33Å	Aromatic
N2	C2	sing	1.37Å	1.33Å
N2	HN21	sing	0.97Å	1.02Å
N2	HN22	sing	0.97Å	1.02Å
C2	N3	sing	1.36Å	1.33Å	Aromatic
N3	C4	sing	1.35Å	1.33Å	Aromatic
N3	H3	sing	0.97Å	1.02Å
C4	O4	doub	1.22Å	1.23Å
C4	C4A	sing	1.40Å	1.42Å	Aromatic
C4A	C8A	doub	1.39Å	1.41Å	Aromatic
C4A	N5	sing	1.41Å	1.33Å
C8A	N8	sing	1.39Å	1.34Å
N8	C7	sing	1.47Å	1.39Å
N8	H8	sing	0.97Å	1.02Å
C7	C6	sing	1.54Å	1.45Å
C7	H71	sing	1.09Å	1.11Å
C7	H72	sing	1.09Å	1.11Å
C6	N5	sing	1.47Å	1.45Å
C6	C9	sing	1.53Å	1.52Å
C6	H6	sing	1.09Å	1.11Å
N5	H5	sing	0.97Å	1.02Å
C9	O9	sing	1.43Å	1.42Å
C9	C10	sing	1.53Å	1.54Å
C9	H9	sing	1.09Å	1.12Å
O9	HO9	sing	0.97Å	0.95Å
C10	O10	sing	1.43Å	1.43Å
C10	C11	sing	1.53Å	1.52Å
C10	H10	sing	1.09Å	1.11Å
O10	HO1	sing	0.97Å	0.95Å
C11	H111	sing	1.09Å	1.11Å
C11	H112	sing	1.09Å	1.12Å
C11	H113	sing	1.09Å	1.11Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	N1	C8A	121.3°	121.0°
N1	C2	N2	119.7°	119.2°
N1	C2	N3	121.4°	121.6°
N1	C8A	C4A	119.1°	119.6°
N1	C8A	N8	120.3°	120.5°
C2	N2	HN21	119.6°	120.0°
C2	N2	HN22	108.6°	120.0°
N2	C2	N3	118.8°	119.2°
HN21	N2	HN22	108.5°	120.0°
C2	N3	C4	120.6°	120.2°
C2	N3	H3	119.8°	119.9°
C4	N3	H3	119.7°	119.9°
N3	C4	O4	121.5°	120.7°
N3	C4	C4A	119.9°	118.5°
O4	C4	C4A	118.6°	120.8°
C4	C4A	C8A	117.4°	119.1°
C4	C4A	N5	121.6°	120.7°
C8A	C4A	N5	121.0°	120.2°
C4A	C8A	N8	120.5°	119.9°
C4A	N5	C6	119.6°	118.4°
C4A	N5	H5	108.6°	120.8°
C8A	N8	C7	122.0°	119.0°
C8A	N8	H8	107.7°	120.5°
C7	N8	H8	107.7°	120.5°
N8	C7	C6	116.7°	108.4°
N8	C7	H71	109.6°	109.8°
N8	C7	H72	109.6°	109.7°
C6	C7	H71	109.6°	109.7°
C6	C7	H72	109.5°	109.6°
C7	C6	N5	117.5°	108.1°
C7	C6	C9	125.0°	109.8°
C7	C6	H6	84.8°	109.8°
H71	C7	H72	100.6°	109.7°
N5	C6	C9	112.9°	109.8°
N5	C6	H6	112.6°	109.7°
C6	N5	H5	108.6°	120.8°
C9	C6	H6	95.4°	109.7°
C6	C9	O9	109.0°	109.5°
C6	C9	C10	111.8°	109.5°
C6	C9	H9	108.1°	109.5°
O9	C9	C10	109.2°	109.4°
O9	C9	H9	110.8°	109.5°
C9	O9	HO9	109.0°	106.8°
C10	C9	H9	108.0°	109.5°
C9	C10	O10	109.6°	109.4°
C9	C10	C11	111.2°	109.5°
C9	C10	H10	108.5°	109.5°
O10	C10	C11	110.3°	109.5°
O10	C10	H10	109.5°	109.5°
C10	O10	HO1	109.6°	106.8°
C11	C10	H10	107.7°	109.4°
C10	C11	H111	111.2°	109.5°
C10	C11	H112	111.5°	109.4°
C10	C11	H113	111.5°	109.5°
H111	C11	H112	111.6°	109.5°
H111	C11	H113	111.6°	109.5°
H112	C11	H113	98.8°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C2	N2	N3	175.9°	179.9°
N1	C2	N2	HN21	180.0°	0.0°
N1	C2	N2	HN22	54.8°	180.0°
N1	C2	N3	C4	0.6°	0.0°
N1	C2	N3	H3	179.4°	179.9°
C2	N1	C8A	C4A	4.4°	0.2°
C2	N1	C8A	N8	176.3°	179.8°
C8A	N1	C2	N2	176.7°	180.0°
C8A	N1	C2	N3	0.9°	0.1°
N1	C8A	C4A	C4	6.3°	0.2°
N1	C8A	C4A	N8	179.3°	180.0°
N1	C8A	C4A	N5	173.1°	179.8°
N1	C8A	N8	C7	179.8°	162.8°
N1	C8A	N8	H8	54.6°	17.1°
C2	N2	HN21	HN22	125.3°	179.9°
N2	C2	N3	C4	175.2°	179.9°
N2	C2	N3	H3	4.8°	0.2°
HN21	N2	C2	N3	4.1°	179.9°
HN22	N2	C2	N3	129.3°	0.0°
C2	N3	C4	H3	180.0°	179.9°
C2	N3	C4	O4	178.8°	180.0°
C2	N3	C4	C4A	1.6°	0.0°
N3	C4	O4	C4A	179.6°	180.0°
N3	C4	C4A	C8A	5.0°	0.1°
N3	C4	C4A	N5	174.5°	179.9°
H3	N3	C4	O4	1.2°	0.1°
H3	N3	C4	C4A	178.4°	179.9°
O4	C4	C4A	C8A	175.5°	179.9°
O4	C4	C4A	N5	5.1°	0.1°
C4	C4A	C8A	N5	179.4°	180.0°
C4	C4A	C8A	N8	174.4°	179.8°
C4	C4A	N5	C6	178.7°	164.1°
C4	C4A	N5	H5	56.0°	16.0°
C4A	C8A	N8	C7	0.5°	17.2°
C4A	C8A	N8	H8	124.7°	162.9°
C8A	C4A	N5	C6	0.7°	15.9°
C8A	C4A	N5	H5	124.6°	164.0°
N5	C4A	C8A	N8	6.2°	0.2°
C4A	N5	C6	C7	13.5°	44.1°
C4A	N5	C6	H5	125.3°	179.9°
C4A	N5	C6	C9	170.8°	75.6°
C4A	N5	C6	H6	82.6°	163.8°
C8A	N8	C7	H8	125.2°	179.9°
C8A	N8	C7	C6	13.2°	45.7°
C8A	N8	C7	H71	112.0°	74.1°
C8A	N8	C7	H72	138.5°	165.3°
N8	C7	C6	H71	125.3°	119.8°
N8	C7	C6	H72	125.2°	119.7°
N8	C7	H71	H72	115.4°	120.6°
N8	C7	C6	N5	19.3°	56.4°
N8	C7	C6	C9	173.7°	63.2°
N8	C7	C6	H6	93.4°	176.1°
H8	N8	C7	C6	112.0°	134.4°
H8	N8	C7	H71	122.8°	105.8°
H8	N8	C7	H72	13.2°	14.8°
C6	C7	H71	H72	115.3°	120.5°
C7	C6	N5	C9	157.3°	119.7°
C7	C6	N5	H6	96.0°	119.7°
C7	C6	C9	H6	87.4°	120.7°
C7	C6	N5	H5	111.8°	135.8°
C7	C6	C9	O9	77.8°	60.7°
C7	C6	C9	C10	43.0°	179.3°
C7	C6	C9	H9	161.7°	59.3°
H71	C7	C6	N5	105.9°	63.4°
H71	C7	C6	C9	48.4°	177.0°
H71	C7	C6	H6	141.3°	56.3°
H72	C7	C6	N5	144.6°	176.1°
H72	C7	C6	C9	61.1°	56.5°
H72	C7	C6	H6	31.8°	64.2°
N5	C6	C9	H6	117.3°	120.7°
N5	C6	C9	O9	77.5°	179.3°
N5	C6	C9	C10	161.6°	60.7°
N5	C6	C9	H9	42.9°	59.3°
C9	C6	N5	H5	45.5°	104.5°
C6	C9	O9	C10	122.4°	120.0°
C6	C9	O9	H9	118.9°	120.0°
C6	C9	C10	H9	118.8°	120.0°
C6	C9	O9	HO9	179.9°	60.1°
C6	C9	C10	O10	52.2°	60.0°
C6	C9	C10	C11	174.4°	180.0°
C6	C9	C10	H10	67.3°	60.0°
H6	C6	N5	H5	152.1°	16.1°
H6	C6	C9	O9	165.2°	60.0°
H6	C6	C9	C10	44.3°	59.9°
H6	C6	C9	H9	74.4°	179.9°
O9	C9	C10	H9	120.5°	120.0°
O9	C9	C10	O10	172.9°	180.0°
O9	C9	C10	C11	64.9°	60.0°
O9	C9	C10	H10	53.4°	60.0°
C10	C9	O9	HO9	57.7°	60.0°
C9	C10	O10	C11	122.8°	120.0°
C9	C10	O10	H10	118.8°	120.0°
C9	C10	C11	H10	118.8°	120.1°
C9	C10	O10	HO1	180.0°	60.0°
C9	C10	C11	H111	180.0°	179.9°
C9	C10	C11	H112	54.7°	60.0°
C9	C10	C11	H113	54.7°	60.0°
H9	C9	O9	HO9	61.1°	179.9°
H9	C9	C10	O10	66.6°	60.0°
H9	C9	C10	C11	55.6°	60.0°
H9	C9	C10	H10	173.9°	180.0°
O10	C10	C11	H10	119.5°	120.0°
O10	C10	C11	H111	58.2°	60.0°
O10	C10	C11	H112	67.1°	60.0°
O10	C10	C11	H113	176.5°	180.0°
C11	C10	O10	HO1	57.2°	60.0°
C10	C11	H111	H112	125.2°	120.0°
C10	C11	H111	H113	125.3°	120.0°
C10	C11	H112	H113	117.4°	120.0°
H10	C10	O10	HO1	61.2°	180.0°
H10	C10	C11	H111	61.3°	60.0°
H10	C10	C11	H112	173.5°	180.0°
H10	C10	C11	H113	64.1°	60.0°
H111	C11	H112	H113	117.5°	120.1°

Definition date:	1999-11-17
Last modified:	2008-10-14
Release status:	OBS
Processing site:	EBI
Replaced by:	H4B
Derived from:	1DF1