Obsolete: THQ

THQ was replaced with TZP on

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C1	doub	1.31Å	1.38Å	Aromatic
N1	C3	sing	1.32Å	1.47Å	Aromatic
C1	S1	sing	1.74Å	1.77Å	Aromatic
C1	H11	sing	1.08Å	1.10Å
S1	C2	sing	1.79Å	1.74Å	Aromatic
C2	C3	doub	1.36Å	1.37Å	Aromatic
C2	C4	sing	1.51Å	1.50Å
C3	CM3	sing	1.51Å	1.53Å
CM3	HM31	sing	1.09Å	1.11Å
CM3	HM32	sing	1.09Å	1.11Å
CM3	HM33	sing	1.09Å	1.11Å
C4	C5	sing	1.53Å	1.54Å
C4	HC41	sing	1.09Å	1.12Å
C4	HC42	sing	1.09Å	1.11Å
C5	O7	sing	1.43Å	1.42Å
C5	HC51	sing	1.09Å	1.11Å
C5	HC52	sing	1.09Å	1.12Å
O7	P	sing	1.61Å	1.43Å
P	O8	doub	1.48Å	1.49Å
P	O9	sing	1.61Å	1.46Å
P	O10	sing	1.61Å	1.68Å
O9	H91	sing	0.97Å	0.95Å
O10	H101	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	N1	C3	114.8°	121.4°
N1	C1	S1	110.9°	102.2°
N1	C1	H11	114.5°	128.9°
N1	C3	C2	108.6°	118.4°
N1	C3	CM3	122.3°	120.8°
S1	C1	H11	134.6°	128.9°
C1	S1	C2	90.0°	97.4°
S1	C2	C3	115.7°	100.6°
S1	C2	C4	112.7°	129.6°
C3	C2	C4	131.6°	129.8°
C2	C3	CM3	129.1°	120.8°
C2	C4	C5	113.5°	109.4°
C2	C4	HC41	110.7°	109.5°
C2	C4	HC42	110.7°	109.4°
C3	CM3	HM31	122.3°	109.4°
C3	CM3	HM32	107.6°	109.4°
C3	CM3	HM33	107.6°	109.5°
HM31	CM3	HM32	107.7°	109.4°
HM31	CM3	HM33	107.7°	109.5°
HM32	CM3	HM33	102.2°	109.5°
C5	C4	HC41	110.7°	109.5°
C5	C4	HC42	110.8°	109.4°
C4	C5	O7	104.3°	109.4°
C4	C5	HC51	114.2°	109.5°
C4	C5	HC52	114.1°	109.4°
HC41	C4	HC42	99.6°	109.5°
O7	C5	HC51	114.2°	109.5°
O7	C5	HC52	114.2°	109.4°
C5	O7	P	137.9°	106.8°
HC51	C5	HC52	96.3°	109.6°
O7	P	O8	111.9°	109.5°
O7	P	O9	105.6°	109.5°
O7	P	O10	116.7°	109.5°
O8	P	O9	110.9°	109.4°
O8	P	O10	110.8°	109.5°
O9	P	O10	100.2°	109.5°
P	O9	H91	105.6°	106.9°
P	O10	H101	116.7°	106.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C1	S1	H11	180.0°	179.9°
N1	C1	S1	C2	0.2°	0.2°
C1	N1	C3	C2	0.1°	0.3°
C1	N1	C3	CM3	179.9°	180.0°
C3	N1	C1	S1	0.2°	0.0°
C3	N1	C1	H11	179.9°	179.9°
N1	C3	C2	S1	0.1°	0.4°
N1	C3	C2	CM3	179.8°	179.7°
N1	C3	C2	C4	179.9°	179.9°
N1	C3	CM3	HM31	180.0°	90.1°
N1	C3	CM3	HM32	54.7°	150.0°
N1	C3	CM3	HM33	54.7°	29.9°
C1	S1	C2	C3	0.1°	0.4°
C1	S1	C2	C4	179.8°	180.0°
H11	C1	S1	C2	179.9°	179.9°
S1	C2	C3	C4	179.9°	179.7°
S1	C2	C3	CM3	179.7°	179.9°
S1	C2	C4	C5	61.7°	90.1°
S1	C2	C4	HC41	63.6°	30.0°
S1	C2	C4	HC42	173.0°	150.0°
C2	C3	CM3	HM31	0.2°	90.2°
C2	C3	CM3	HM32	125.0°	29.7°
C2	C3	CM3	HM33	125.5°	149.8°
C3	C2	C4	C5	118.3°	89.5°
C3	C2	C4	HC41	116.5°	150.4°
C3	C2	C4	HC42	7.0°	30.4°
C4	C2	C3	CM3	0.3°	0.2°
C2	C4	C5	HC41	125.2°	120.0°
C2	C4	C5	HC42	125.3°	119.9°
C2	C4	HC41	HC42	116.6°	120.0°
C2	C4	C5	O7	154.4°	180.0°
C2	C4	C5	HC51	29.2°	60.0°
C2	C4	C5	HC52	80.3°	60.1°
C3	CM3	HM31	HM32	125.2°	119.9°
C3	CM3	HM31	HM33	125.3°	120.0°
C3	CM3	HM32	HM33	113.2°	120.0°
HM31	CM3	HM32	HM33	113.2°	120.1°
C5	C4	HC41	HC42	116.6°	120.0°
C4	C5	O7	HC51	125.3°	120.0°
C4	C5	O7	HC52	125.3°	119.9°
C4	C5	HC51	HC52	120.0°	120.0°
C4	C5	O7	P	179.8°	180.0°
HC41	C4	C5	O7	80.3°	60.0°
HC41	C4	C5	HC51	154.4°	180.0°
HC41	C4	C5	HC52	45.0°	59.9°
HC42	C4	C5	O7	29.2°	60.0°
HC42	C4	C5	HC51	96.1°	60.0°
HC42	C4	C5	HC52	154.5°	179.9°
O7	C5	HC51	HC52	120.1°	120.0°
C5	O7	P	O8	146.0°	60.0°
C5	O7	P	O9	25.2°	180.0°
C5	O7	P	O10	85.0°	60.0°
HC51	C5	O7	P	54.9°	60.0°
HC52	C5	O7	P	54.6°	60.1°
O7	P	O8	O9	117.6°	120.0°
O7	P	O8	O10	132.0°	120.0°
O7	P	O9	O10	121.6°	120.1°
O7	P	O9	H91	180.0°	180.0°
O7	P	O10	H101	180.0°	60.0°
O8	P	O9	O10	117.1°	120.0°
O8	P	O9	H91	58.7°	60.0°
O8	P	O10	H101	50.5°	180.0°
O9	P	O10	H101	66.7°	60.1°
O10	P	O9	H91	58.4°	59.9°

Definition date:	2000-04-12
Last modified:	2008-10-14
Release status:	OBS
Processing site:	EBI
Replaced by:	TZP
Derived from:	1ESQ