THH

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
OE1	CD	sing	1.34Å	1.27Å
OE1	HE1	sing	0.97Å	0.95Å
CD	OE2	doub	1.21Å	1.26Å
CD	CG	sing	1.51Å	1.52Å
CG	CB	sing	1.53Å	1.52Å
CG	HG1	sing	1.09Å	1.12Å
CG	HG2	sing	1.09Å	1.11Å
CB	CA	sing	1.53Å	1.51Å
CB	HB1	sing	1.09Å	1.11Å
CB	HB2	sing	1.09Å	1.12Å
CA	CT	sing	1.51Å	1.50Å
CA	N	sing	1.47Å	1.44Å
CA	HA	sing	1.09Å	1.12Å
CT	O1	doub	1.21Å	1.25Å
CT	O2	sing	1.34Å	1.25Å
O2	HO2	sing	0.97Å	0.95Å
N	C	sing	1.35Å	1.34Å
N	HN	sing	0.97Å	1.02Å
C	O	doub	1.22Å	1.23Å
C	C12	sing	1.47Å	1.52Å
C12	C13	sing	1.40Å	1.42Å	Aromatic
C12	C17	doub	1.40Å	1.40Å	Aromatic
C13	C14	doub	1.38Å	1.44Å	Aromatic
C13	H13	sing	1.08Å	1.10Å
C14	C15	sing	1.39Å	1.41Å	Aromatic
C14	H14	sing	1.08Å	1.10Å
C15	C16	doub	1.39Å	1.40Å	Aromatic
C15	N10	sing	1.39Å	1.33Å
C16	C17	sing	1.38Å	1.40Å	Aromatic
C16	H16	sing	1.08Å	1.10Å
C17	H17	sing	1.08Å	1.10Å
N10	C9	sing	1.47Å	1.47Å
N10	H10	sing	0.97Å	1.02Å
C9	C6	sing	1.53Å	1.53Å
C9	H91	sing	1.09Å	1.11Å
C9	H92	sing	1.09Å	1.11Å
C6	C7	sing	1.54Å	1.51Å
C6	N5	sing	1.46Å	1.49Å
C6	H6	sing	1.09Å	1.11Å
C7	N8	sing	1.47Å	1.45Å
C7	H71	sing	1.09Å	1.11Å
C7	H72	sing	1.09Å	1.11Å
N8	C8A	sing	1.39Å	1.35Å
N8	HN8	sing	0.97Å	1.02Å
C8A	N1	sing	1.33Å	1.37Å	Aromatic
C8A	C4A	doub	1.39Å	1.51Å	Aromatic
N1	C2	doub	1.32Å	1.33Å	Aromatic
C4A	N5	sing	1.40Å	1.41Å
C4A	C4	sing	1.40Å	1.48Å	Aromatic
N5	C11	sing	1.47Å	1.44Å
C11	H111	sing	1.09Å	1.12Å
C11	H112	sing	1.09Å	1.11Å
C11	H113	sing	1.09Å	1.12Å
C4	O4	sing	1.36Å	1.32Å
C4	N3	doub	1.33Å	1.38Å	Aromatic
O4	HO4	sing	0.97Å	0.95Å
N3	C2	sing	1.32Å	1.38Å	Aromatic
C2	NA2	sing	1.39Å	1.35Å
NA2	HA21	sing	0.97Å	1.02Å
NA2	HA22	sing	0.97Å	1.02Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CD	OE1	HE1	120.7°	120.0°
OE1	CD	OE2	120.8°	120.0°
OE1	CD	CG	114.6°	119.9°
OE2	CD	CG	124.7°	120.0°
CD	CG	CB	110.0°	109.5°
CD	CG	HG1	112.0°	109.5°
CD	CG	HG2	112.0°	109.5°
CB	CG	HG1	112.0°	109.5°
CB	CG	HG2	112.0°	109.4°
CG	CB	CA	110.8°	109.5°
CG	CB	HB1	111.7°	109.5°
CG	CB	HB2	111.7°	109.5°
HG1	CG	HG2	98.4°	109.5°
CA	CB	HB1	111.8°	109.4°
CA	CB	HB2	111.7°	109.4°
CB	CA	CT	115.4°	109.5°
CB	CA	N	109.2°	109.5°
CB	CA	HA	105.5°	109.5°
HB1	CB	HB2	98.7°	109.5°
CT	CA	N	109.3°	109.5°
CT	CA	HA	105.3°	109.4°
CA	CT	O1	121.2°	120.0°
CA	CT	O2	115.1°	120.0°
N	CA	HA	112.1°	109.5°
CA	N	C	121.8°	120.0°
CA	N	HN	122.9°	120.0°
O1	CT	O2	123.7°	120.0°
CT	O2	HO2	115.1°	120.0°
C	N	HN	115.3°	120.0°
N	C	O	128.0°	120.0°
N	C	C12	115.3°	120.0°
O	C	C12	116.6°	120.0°
C	C12	C13	126.1°	120.1°
C	C12	C17	121.3°	120.1°
C13	C12	C17	112.6°	119.8°
C12	C13	C14	125.0°	119.9°
C12	C13	H13	116.9°	120.0°
C12	C17	C16	122.6°	120.0°
C12	C17	H17	118.7°	120.0°
C14	C13	H13	118.1°	120.0°
C13	C14	C15	120.4°	120.0°
C13	C14	H14	120.9°	120.0°
C15	C14	H14	118.7°	120.0°
C14	C15	C16	114.2°	120.2°
C14	C15	N10	130.7°	119.9°
C16	C15	N10	115.1°	119.9°
C15	C16	C17	125.2°	120.0°
C15	C16	H16	117.4°	120.0°
C15	N10	C9	123.2°	120.0°
C15	N10	H10	107.3°	120.0°
C17	C16	H16	117.4°	120.0°
C16	C17	H17	118.7°	120.0°
C9	N10	H10	107.3°	120.0°
N10	C9	C6	105.6°	109.5°
N10	C9	H91	113.7°	109.4°
N10	C9	H92	113.7°	109.5°
C6	C9	H91	113.7°	109.5°
C6	C9	H92	113.7°	109.5°
C9	C6	C7	121.3°	109.5°
C9	C6	N5	113.0°	109.5°
C9	C6	H6	97.7°	109.5°
H91	C9	H92	96.8°	109.5°
C7	C6	N5	111.7°	109.4°
C7	C6	H6	99.5°	109.5°
C6	C7	N8	110.2°	106.9°
C6	C7	H71	111.9°	110.0°
C6	C7	H72	112.0°	109.9°
N5	C6	H6	111.2°	109.5°
C6	N5	C4A	118.3°	109.7°
C6	N5	C11	125.4°	106.7°
N8	C7	H71	111.9°	110.0°
N8	C7	H72	111.9°	110.0°
C7	N8	C8A	124.6°	117.0°
C7	N8	HN8	106.9°	121.4°
H71	C7	H72	98.4°	110.0°
C8A	N8	HN8	106.9°	121.5°
N8	C8A	N1	113.7°	119.7°
N8	C8A	C4A	119.2°	120.6°
N1	C8A	C4A	127.1°	119.7°
C8A	N1	C2	118.6°	120.6°
C8A	C4A	N5	116.6°	123.1°
C8A	C4A	C4	111.5°	117.9°
N1	C2	N3	117.3°	121.6°
N1	C2	NA2	123.0°	119.2°
N5	C4A	C4	131.9°	119.1°
C4A	N5	C11	116.2°	106.7°
C4A	C4	O4	131.4°	120.4°
C4A	C4	N3	114.7°	119.1°
N5	C11	H111	106.6°	109.5°
N5	C11	H112	125.4°	109.5°
N5	C11	H113	106.6°	109.6°
H111	C11	H112	106.6°	109.4°
H111	C11	H113	103.0°	109.5°
H112	C11	H113	106.6°	109.4°
O4	C4	N3	113.9°	120.5°
C4	O4	HO4	131.4°	106.8°
C4	N3	C2	130.7°	121.1°
N3	C2	NA2	119.6°	119.2°
C2	NA2	HA21	107.4°	120.0°
C2	NA2	HA22	123.0°	120.1°
HA21	NA2	HA22	107.4°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
OE1	CD	OE2	CG	179.4°	179.9°
OE1	CD	CG	CB	65.4°	180.0°
OE1	CD	CG	HG1	59.8°	60.0°
OE1	CD	CG	HG2	169.3°	60.1°
HE1	OE1	CD	OE2	180.0°	0.0°
HE1	OE1	CD	CG	0.6°	180.0°
OE2	CD	CG	CB	115.2°	0.0°
OE2	CD	CG	HG1	119.6°	120.0°
OE2	CD	CG	HG2	10.1°	120.0°
CD	CG	CB	HG1	125.3°	120.0°
CD	CG	CB	HG2	125.3°	120.0°
CD	CG	HG1	HG2	117.9°	120.0°
CD	CG	CB	CA	171.9°	180.0°
CD	CG	CB	HB1	46.6°	60.0°
CD	CG	CB	HB2	62.9°	60.0°
CB	CG	HG1	HG2	117.9°	119.9°
CG	CB	CA	HB1	125.2°	120.0°
CG	CB	CA	HB2	125.3°	120.0°
CG	CB	HB1	HB2	117.7°	120.0°
CG	CB	CA	CT	158.9°	180.0°
CG	CB	CA	N	77.5°	60.0°
CG	CB	CA	HA	43.1°	60.0°
HG1	CG	CB	CA	62.8°	60.0°
HG1	CG	CB	HB1	171.9°	180.0°
HG1	CG	CB	HB2	62.4°	60.0°
HG2	CG	CB	CA	46.6°	60.0°
HG2	CG	CB	HB1	78.6°	60.0°
HG2	CG	CB	HB2	171.9°	180.0°
CA	CB	HB1	HB2	117.6°	119.9°
CB	CA	CT	N	123.5°	120.0°
CB	CA	CT	HA	115.9°	120.0°
CB	CA	N	HA	116.5°	120.0°
CB	CA	CT	O1	75.9°	90.0°
CB	CA	CT	O2	105.1°	90.0°
CB	CA	N	C	122.9°	150.0°
CB	CA	N	HN	57.1°	30.0°
HB1	CB	CA	CT	75.9°	60.0°
HB1	CB	CA	N	47.7°	60.0°
HB1	CB	CA	HA	168.3°	180.0°
HB2	CB	CA	CT	33.6°	60.0°
HB2	CB	CA	N	157.2°	180.0°
HB2	CB	CA	HA	82.2°	60.0°
CT	CA	N	HA	116.4°	120.0°
CA	CT	O1	O2	178.9°	180.0°
CA	CT	O2	HO2	180.0°	180.0°
CT	CA	N	C	110.0°	90.0°
CT	CA	N	HN	70.0°	90.0°
N	CA	CT	O1	47.6°	150.0°
N	CA	CT	O2	131.4°	30.0°
CA	N	C	HN	180.0°	179.9°
CA	N	C	O	0.2°	0.0°
CA	N	C	C12	178.9°	180.0°
HA	CA	CT	O1	168.2°	30.0°
HA	CA	CT	O2	10.8°	150.0°
HA	CA	N	C	6.3°	30.0°
HA	CA	N	HN	173.7°	150.1°
O1	CT	O2	HO2	1.0°	0.0°
N	C	O	C12	179.1°	180.0°
N	C	C12	C13	35.1°	180.0°
N	C	C12	C17	145.6°	0.0°
HN	N	C	O	179.8°	180.0°
HN	N	C	C12	1.1°	0.1°
O	C	C12	C13	144.2°	0.0°
O	C	C12	C17	35.2°	180.0°
C	C12	C13	C17	179.4°	180.0°
C	C12	C13	C14	179.3°	179.9°
C	C12	C13	H13	0.7°	0.0°
C	C12	C17	C16	179.3°	179.8°
C	C12	C17	H17	0.7°	0.1°
C12	C13	C14	H13	180.0°	180.0°
C12	C13	C14	C15	0.1°	0.0°
C12	C13	C14	H14	179.9°	180.0°
C13	C12	C17	C16	0.2°	0.2°
C13	C12	C17	H17	179.8°	179.9°
C17	C12	C13	C14	0.1°	0.1°
C17	C12	C13	H13	179.9°	180.0°
C12	C17	C16	C15	0.0°	0.5°
C12	C17	C16	H17	180.0°	179.8°
C12	C17	C16	H16	180.0°	179.9°
C13	C14	C15	H14	180.0°	180.0°
C13	C14	C15	C16	0.2°	0.3°
C13	C14	C15	N10	179.4°	179.9°
H13	C13	C14	C15	180.0°	180.0°
H13	C13	C14	H14	0.0°	0.0°
C14	C15	C16	N10	179.6°	179.7°
C14	C15	C16	C17	0.1°	0.5°
C14	C15	C16	H16	179.9°	180.0°
C14	C15	N10	C9	89.3°	180.0°
C14	C15	N10	H10	36.0°	0.1°
H14	C14	C15	C16	179.8°	179.7°
H14	C14	C15	N10	0.6°	0.0°
C15	C16	C17	H16	180.0°	179.4°
C15	C16	C17	H17	179.9°	179.7°
C16	C15	N10	C9	91.1°	0.4°
C16	C15	N10	H10	143.6°	179.8°
N10	C15	C16	C17	179.5°	179.8°
N10	C15	C16	H16	0.5°	0.4°
C15	N10	C9	H10	125.3°	179.9°
C15	N10	C9	C6	146.3°	175.0°
C15	N10	C9	H91	21.0°	65.0°
C15	N10	C9	H92	88.4°	55.0°
H16	C16	C17	H17	0.1°	0.2°
N10	C9	C6	H91	125.3°	119.9°
N10	C9	C6	H92	125.3°	120.1°
N10	C9	H91	H92	119.6°	120.0°
N10	C9	C6	C7	156.2°	63.6°
N10	C9	C6	N5	19.3°	176.4°
N10	C9	C6	H6	97.6°	56.4°
H10	N10	C9	C6	88.4°	4.9°
H10	N10	C9	H91	146.3°	115.1°
H10	N10	C9	H92	36.9°	124.9°
C6	C9	H91	H92	119.6°	120.0°
C9	C6	C7	N5	137.4°	120.0°
C9	C6	C7	H6	105.2°	120.0°
C9	C6	N5	H6	108.7°	120.1°
C9	C6	C7	N8	89.1°	175.8°
C9	C6	C7	H71	36.1°	56.4°
C9	C6	C7	H72	145.6°	64.9°
C9	C6	N5	C4A	94.3°	177.0°
C9	C6	N5	C11	88.8°	67.8°
H91	C9	C6	C7	30.9°	176.4°
H91	C9	C6	N5	106.0°	56.5°
H91	C9	C6	H6	137.1°	63.5°
H92	C9	C6	C7	78.5°	56.4°
H92	C9	C6	N5	144.6°	63.5°
H92	C9	C6	H6	27.7°	176.4°
C7	C6	N5	H6	110.2°	120.0°
C6	C7	N8	H71	125.3°	119.4°
C6	C7	N8	H72	125.3°	119.3°
C6	C7	H71	H72	117.9°	121.3°
C6	C7	N8	C8A	30.0°	39.2°
C6	C7	N8	HN8	95.3°	140.8°
C7	C6	N5	C4A	46.8°	57.0°
C7	C6	N5	C11	130.2°	172.2°
N5	C6	C7	N8	48.3°	64.2°
N5	C6	C7	H71	173.5°	176.5°
N5	C6	C7	H72	77.0°	55.1°
C6	N5	C4A	C8A	21.5°	25.7°
C6	N5	C4A	C11	177.2°	115.2°
C6	N5	C4A	C4	159.0°	154.6°
C6	N5	C11	H111	54.7°	39.7°
C6	N5	C11	H112	180.0°	80.3°
C6	N5	C11	H113	54.7°	159.7°
H6	C6	C7	N8	165.7°	55.8°
H6	C6	C7	H71	69.0°	63.6°
H6	C6	C7	H72	40.4°	175.1°
H6	C6	N5	C4A	157.0°	63.0°
H6	C6	N5	C11	19.9°	52.3°
N8	C7	H71	H72	117.8°	121.3°
C7	N8	C8A	HN8	125.3°	179.9°
C7	N8	C8A	N1	175.0°	171.0°
C7	N8	C8A	C4A	5.2°	9.1°
H71	C7	N8	C8A	155.2°	158.6°
H71	C7	N8	HN8	30.0°	21.5°
H72	C7	N8	C8A	95.3°	80.1°
H72	C7	N8	HN8	139.4°	99.9°
N8	C8A	N1	C4A	179.8°	179.9°
N8	C8A	N1	C2	180.0°	179.5°
N8	C8A	C4A	N5	0.3°	0.8°
N8	C8A	C4A	C4	179.2°	179.5°
HN8	N8	C8A	N1	59.8°	8.9°
HN8	N8	C8A	C4A	120.1°	170.9°
N1	C8A	C4A	N5	179.5°	179.3°
N1	C8A	C4A	C4	0.9°	0.4°
C8A	N1	C2	N3	0.5°	0.1°
C8A	N1	C2	NA2	179.5°	180.0°
C4A	C8A	N1	C2	0.1°	0.3°
C8A	C4A	N5	C4	179.5°	179.6°
C8A	C4A	N5	C11	155.7°	141.0°
C8A	C4A	C4	O4	179.4°	179.9°
C8A	C4A	C4	N3	1.0°	0.1°
N1	C2	N3	C4	0.4°	0.1°
N1	C2	N3	NA2	179.9°	179.9°
N1	C2	NA2	HA21	54.8°	180.0°
N1	C2	NA2	HA22	180.0°	0.1°
C4A	N5	C11	H111	122.3°	156.9°
C4A	N5	C11	H112	3.0°	37.0°
C4A	N5	C11	H113	128.3°	83.0°
N5	C4A	C4	O4	0.1°	0.5°
N5	C4A	C4	N3	179.5°	179.5°
C4	C4A	N5	C11	23.8°	39.4°
C4A	C4	O4	N3	179.6°	180.0°
C4A	C4	O4	HO4	180.0°	90.0°
C4A	C4	N3	C2	0.5°	0.1°
N5	C11	H111	H112	136.0°	120.0°
N5	C11	H111	H113	112.0°	120.1°
N5	C11	H112	H113	125.3°	120.1°
H111	C11	H112	H113	109.5°	119.9°
O4	C4	N3	C2	179.8°	179.9°
N3	C4	O4	HO4	0.3°	90.0°
C4	N3	C2	NA2	179.7°	179.8°
N3	C2	NA2	HA21	125.3°	0.1°
N3	C2	NA2	HA22	0.1°	180.0°
C2	NA2	HA21	HA22	134.2°	179.9°

Definition date:	2004-11-16
Last modified:	2020-06-17
Release status:	REL
Processing site:	EBI
Derived from:	1WSV