DHQ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	O	doub	0.00Å	1.23Å
C1	N2	sing	0.00Å	1.36Å
C1	C8A	sing	0.00Å	1.50Å
N2	C3	sing	0.00Å	1.46Å
N2	HN2	sing	0.00Å	1.02Å
C3	C4	sing	0.00Å	1.55Å
C3	H31	sing	0.00Å	1.12Å
C3	H32	sing	0.00Å	1.12Å
C4	C4A	sing	0.00Å	1.54Å
C4	H41	sing	0.00Å	1.12Å
C4	H42	sing	0.00Å	1.12Å
C4A	C5	doub	0.00Å	1.41Å	Aromatic
C4A	C8A	sing	0.00Å	1.42Å	Aromatic
C5	C6	sing	0.00Å	1.40Å	Aromatic
C5	C9	sing	0.00Å	1.54Å
C6	C7	doub	0.00Å	1.40Å	Aromatic
C6	H6	sing	0.00Å	1.10Å
C7	C8	sing	0.00Å	1.39Å	Aromatic
C7	H7	sing	0.00Å	1.10Å
C8	C8A	doub	0.00Å	1.40Å	Aromatic
C8	H8	sing	0.00Å	1.10Å
C9	H91	sing	0.00Å	1.12Å
C9	H92	sing	0.00Å	1.11Å
C9	H93	sing	0.00Å	1.12Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C1	N2	122.5°	90.0°
O	C1	C8A	117.9°	90.0°
N2	C1	C8A	119.6°	90.0°
C1	N2	C3	120.2°	90.0°
C1	N2	HN2	116.7°	90.0°
C1	C8A	C4A	118.6°	90.0°
C1	C8A	C8	120.8°	90.0°
C3	N2	HN2	123.1°	90.0°
N2	C3	C4	111.2°	90.0°
N2	C3	H31	111.6°	90.0°
N2	C3	H32	111.6°	90.0°
C4	C3	H31	111.5°	90.0°
C4	C3	H32	111.6°	90.0°
C3	C4	C4A	109.3°	90.0°
C3	C4	H41	112.3°	90.0°
C3	C4	H42	112.3°	90.0°
H31	C3	H32	98.8°	90.0°
C4A	C4	H41	112.3°	90.0°
C4A	C4	H42	112.3°	90.0°
C4	C4A	C5	122.8°	90.0°
C4	C4A	C8A	117.4°	90.0°
H41	C4	H42	98.0°	90.0°
C5	C4A	C8A	119.8°	90.0°
C4A	C5	C6	118.8°	90.0°
C4A	C5	C9	121.8°	90.0°
C4A	C8A	C8	120.6°	90.0°
C6	C5	C9	119.4°	90.0°
C5	C6	C7	121.1°	90.0°
C5	C6	H6	119.3°	90.0°
C5	C9	H91	121.8°	90.0°
C5	C9	H92	107.8°	90.0°
C5	C9	H93	107.8°	90.0°
C7	C6	H6	119.6°	90.0°
C6	C7	C8	120.4°	90.0°
C6	C7	H7	120.3°	90.0°
C8	C7	H7	119.3°	90.0°
C7	C8	C8A	119.4°	90.0°
C7	C8	H8	119.9°	90.0°
C8A	C8	H8	120.8°	90.0°
H91	C9	H92	107.8°	90.0°
H91	C9	H93	107.8°	90.0°
H92	C9	H93	102.0°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C1	N2	C8A	179.0°	90.0°
O	C1	N2	C3	179.8°	90.0°
O	C1	N2	HN2	0.2°	90.0°
O	C1	C8A	C4A	159.4°	90.0°
O	C1	C8A	C8	20.1°	90.0°
C1	N2	C3	HN2	180.0°	90.0°
C1	N2	C3	C4	37.5°	90.0°
C1	N2	C3	H31	87.7°	90.0°
C1	N2	C3	H32	162.8°	90.0°
N2	C1	C8A	C4A	21.6°	90.0°
N2	C1	C8A	C8	158.9°	90.0°
C8A	C1	N2	C3	0.8°	90.0°
C8A	C1	N2	HN2	179.2°	90.0°
C1	C8A	C4A	C4	0.4°	90.0°
C1	C8A	C4A	C5	178.8°	90.0°
C1	C8A	C4A	C8	179.5°	90.0°
C1	C8A	C8	C7	179.7°	90.0°
C1	C8A	C8	H8	0.3°	90.0°
N2	C3	C4	H31	125.3°	90.0°
N2	C3	C4	H32	125.3°	90.0°
N2	C3	H31	H32	117.5°	90.0°
N2	C3	C4	C4A	54.4°	90.0°
N2	C3	C4	H41	179.7°	90.0°
N2	C3	C4	H42	70.9°	90.0°
HN2	N2	C3	C4	142.4°	90.0°
HN2	N2	C3	H31	92.3°	90.0°
HN2	N2	C3	H32	17.2°	90.0°
C4	C3	H31	H32	117.4°	90.0°
C3	C4	C4A	H41	125.3°	90.0°
C3	C4	C4A	H42	125.3°	90.0°
C3	C4	H41	H42	118.2°	90.0°
C3	C4	C4A	C5	144.7°	90.0°
C3	C4	C4A	C8A	36.1°	90.0°
H31	C3	C4	C4A	70.9°	90.0°
H31	C3	C4	H41	54.4°	90.0°
H31	C3	C4	H42	163.8°	90.0°
H32	C3	C4	C4A	179.7°	90.0°
H32	C3	C4	H41	55.0°	90.0°
H32	C3	C4	H42	54.4°	90.0°
C4A	C4	H41	H42	118.2°	90.0°
C4	C4A	C5	C8A	179.2°	90.0°
C4	C4A	C5	C6	179.8°	90.0°
C4	C4A	C5	C9	0.3°	90.0°
C4	C4A	C8A	C8	179.9°	90.0°
H41	C4	C4A	C5	19.4°	90.0°
H41	C4	C4A	C8A	161.4°	90.0°
H42	C4	C4A	C5	90.0°	90.0°
H42	C4	C4A	C8A	89.2°	90.0°
C4A	C5	C6	C9	179.9°	90.0°
C4A	C5	C6	C7	0.3°	90.0°
C4A	C5	C6	H6	179.7°	90.0°
C5	C4A	C8A	C8	0.7°	90.0°
C4A	C5	C9	H91	180.0°	90.0°
C4A	C5	C9	H92	54.7°	90.0°
C4A	C5	C9	H93	54.7°	90.0°
C8A	C4A	C5	C6	0.6°	90.0°
C8A	C4A	C5	C9	179.5°	90.0°
C4A	C8A	C8	C7	0.2°	90.0°
C4A	C8A	C8	H8	179.8°	90.0°
C5	C6	C7	H6	180.0°	90.0°
C5	C6	C7	C8	1.2°	90.0°
C5	C6	C7	H7	178.8°	90.0°
C6	C5	C9	H91	0.1°	90.0°
C6	C5	C9	H92	125.2°	90.0°
C6	C5	C9	H93	125.4°	90.0°
C9	C5	C6	C7	179.6°	90.0°
C9	C5	C6	H6	0.4°	90.0°
C5	C9	H91	H92	125.3°	90.0°
C5	C9	H91	H93	125.3°	90.0°
C5	C9	H92	H93	113.4°	90.0°
C6	C7	C8	H7	180.0°	90.0°
C6	C7	C8	C8A	1.1°	90.0°
C6	C7	C8	H8	178.8°	90.0°
H6	C6	C7	C8	178.8°	90.0°
H6	C6	C7	H7	1.2°	90.0°
C7	C8	C8A	H8	180.0°	90.0°
H7	C7	C8	C8A	178.9°	90.0°
H7	C7	C8	H8	1.1°	90.0°
H91	C9	H92	H93	113.3°	90.0°

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