HA1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N9	C8	sing	1.36Å	1.38Å	Aromatic
N9	C4	sing	1.37Å	1.39Å	Aromatic
N9	C10	sing	1.47Å	1.39Å
C8	N7	doub	1.30Å	1.31Å	Aromatic
C8	H8	sing	1.08Å	1.10Å
N7	C5	sing	1.35Å	1.37Å	Aromatic
C5	C6	sing	1.41Å	1.45Å
C5	C4	doub	1.40Å	1.39Å	Aromatic
C6	O6	doub	1.22Å	1.24Å
C6	N1	sing	1.35Å	1.43Å
N1	C2	sing	1.36Å	1.41Å
N1	HN1	sing	0.97Å	1.02Å
C2	N2	sing	1.37Å	1.37Å
C2	N3	doub	1.31Å	1.38Å
N2	HN21	sing	0.97Å	1.02Å
N2	HN22	sing	0.97Å	1.02Å
N3	C4	sing	1.34Å	1.39Å
C10	C11	sing	1.53Å	1.55Å
C10	H101	sing	1.09Å	1.11Å
C10	H102	sing	1.09Å	1.11Å
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	1.56Å
C12	H121	sing	1.09Å	1.11Å
C12	H122	sing	1.09Å	1.11Å
C13	C14	sing	1.53Å	1.55Å
C13	H131	sing	1.09Å	1.11Å
C13	H132	sing	1.09Å	1.11Å
C14	F15	sing	1.40Å	1.34Å
C14	F16	sing	1.40Å	1.34Å
C14	P	sing	1.82Å	1.52Å
P	O2P	sing	1.61Å	1.49Å
P	O1P	doub	1.48Å	1.49Å
P	O3P	sing	1.61Å	1.51Å
O2P	H2P	sing	0.97Å	0.95Å
O3P	H3P	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C8	N9	C4	107.1°	107.5°
C8	N9	C10	121.6°	126.3°
N9	C8	N7	110.8°	109.8°
N9	C8	H8	126.9°	125.1°
C4	N9	C10	131.2°	126.2°
N9	C4	C5	105.1°	106.1°
N9	C4	N3	127.3°	134.2°
N9	C10	C11	111.1°	109.4°
N9	C10	H101	111.6°	109.5°
N9	C10	H102	111.6°	109.5°
N7	C8	H8	122.3°	125.2°
C8	N7	C5	107.4°	109.4°
N7	C5	C6	131.2°	134.2°
N7	C5	C4	109.5°	107.3°
C6	C5	C4	119.3°	118.6°
C5	C6	O6	126.9°	120.8°
C5	C6	N1	113.3°	118.3°
C5	C4	N3	127.5°	119.7°
O6	C6	N1	119.8°	120.9°
C6	N1	C2	124.0°	120.4°
C6	N1	HN1	118.5°	119.8°
C2	N1	HN1	117.5°	119.8°
N1	C2	N2	118.2°	119.0°
N1	C2	N3	122.5°	121.9°
N2	C2	N3	119.3°	119.1°
C2	N2	HN21	109.1°	120.0°
C2	N2	HN22	118.2°	120.0°
C2	N3	C4	113.4°	121.1°
HN21	N2	HN22	109.0°	120.0°
C11	C10	H101	111.6°	109.4°
C11	C10	H102	111.6°	109.5°
C10	C11	C12	109.8°	109.4°
C10	C11	H111	112.1°	109.4°
C10	C11	H112	112.1°	109.5°
H101	C10	H102	98.8°	109.5°
C12	C11	H111	112.1°	109.6°
C12	C11	H112	112.1°	109.5°
C11	C12	C13	111.6°	109.4°
C11	C12	H121	111.4°	109.5°
C11	C12	H122	111.4°	109.5°
H111	C11	H112	98.3°	109.5°
C13	C12	H121	111.4°	109.5°
C13	C12	H122	111.5°	109.4°
C12	C13	C14	111.2°	109.5°
C12	C13	H131	111.6°	109.5°
C12	C13	H132	111.6°	109.4°
H121	C12	H122	98.9°	109.5°
C14	C13	H131	111.6°	109.5°
C14	C13	H132	111.6°	109.4°
C13	C14	F15	108.9°	109.5°
C13	C14	F16	109.3°	109.5°
C13	C14	P	110.6°	109.5°
H131	C13	H132	98.8°	109.4°
F15	C14	F16	108.5°	109.4°
F15	C14	P	110.3°	109.5°
F16	C14	P	109.0°	109.4°
C14	P	O2P	110.6°	109.5°
C14	P	O1P	109.3°	109.6°
C14	P	O3P	109.2°	109.4°
O2P	P	O1P	109.6°	109.5°
O2P	P	O3P	109.2°	109.4°
P	O2P	H2P	110.6°	106.8°
O1P	P	O3P	108.8°	109.4°
P	O3P	H3P	109.2°	106.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C8	N9	C4	C10	176.3°	179.9°
N9	C8	N7	H8	180.0°	180.0°
N9	C8	N7	C5	0.1°	0.0°
C8	N9	C4	C5	0.2°	0.0°
C8	N9	C4	N3	179.9°	180.0°
C8	N9	C10	C11	102.1°	90.1°
C8	N9	C10	H101	132.7°	149.9°
C8	N9	C10	H102	23.2°	29.9°
C4	N9	C8	N7	0.2°	0.0°
C4	N9	C8	H8	179.8°	180.0°
N9	C4	C5	N7	0.2°	0.0°
N9	C4	C5	C6	179.9°	180.0°
N9	C4	C5	N3	179.9°	180.0°
N9	C4	N3	C2	179.9°	180.0°
C4	N9	C10	C11	82.1°	90.0°
C4	N9	C10	H101	43.1°	29.9°
C4	N9	C10	H102	152.6°	150.0°
C10	N9	C8	N7	176.5°	179.9°
C10	N9	C8	H8	3.5°	0.1°
C10	N9	C4	C5	176.0°	179.9°
C10	N9	C4	N3	3.8°	0.1°
N9	C10	C11	H101	125.2°	120.0°
N9	C10	C11	H102	125.3°	120.0°
N9	C10	H101	H102	117.5°	120.0°
N9	C10	C11	C12	148.5°	180.0°
N9	C10	C11	H111	86.2°	60.0°
N9	C10	C11	H112	23.2°	60.0°
C8	N7	C5	C6	179.9°	180.0°
C8	N7	C5	C4	0.1°	0.0°
H8	C8	N7	C5	179.9°	180.0°
N7	C5	C6	C4	179.8°	180.0°
N7	C5	C6	O6	0.2°	0.0°
N7	C5	C6	N1	179.9°	179.7°
N7	C5	C4	N3	179.9°	180.0°
C5	C6	O6	N1	179.9°	179.7°
C5	C6	N1	C2	0.1°	0.6°
C5	C6	N1	HN1	179.9°	180.0°
C6	C5	C4	N3	0.1°	0.0°
C4	C5	C6	O6	180.0°	179.9°
C4	C5	C6	N1	0.1°	0.3°
C5	C4	N3	C2	0.1°	0.0°
O6	C6	N1	C2	180.0°	179.7°
O6	C6	N1	HN1	0.0°	0.3°
C6	N1	C2	HN1	180.0°	179.4°
C6	N1	C2	N2	180.0°	179.7°
C6	N1	C2	N3	0.1°	0.6°
N1	C2	N2	N3	179.9°	179.7°
N1	C2	N2	HN21	54.8°	179.7°
N1	C2	N2	HN22	180.0°	0.6°
N1	C2	N3	C4	0.1°	0.3°
HN1	N1	C2	N2	0.0°	0.3°
HN1	N1	C2	N3	179.9°	180.0°
C2	N2	HN21	HN22	130.4°	179.7°
N2	C2	N3	C4	180.0°	180.0°
N3	C2	N2	HN21	125.3°	0.1°
N3	C2	N2	HN22	0.1°	179.7°
C11	C10	H101	H102	117.5°	120.0°
C10	C11	C12	H111	125.2°	119.9°
C10	C11	C12	H112	125.2°	120.0°
C10	C11	H111	H112	118.0°	120.0°
C10	C11	C12	C13	56.5°	180.0°
C10	C11	C12	H121	178.2°	60.0°
C10	C11	C12	H122	68.8°	60.0°
H101	C10	C11	C12	23.2°	60.0°
H101	C10	C11	H111	148.5°	180.0°
H101	C10	C11	H112	102.0°	60.0°
H102	C10	C11	C12	86.2°	60.0°
H102	C10	C11	H111	39.0°	60.0°
H102	C10	C11	H112	148.5°	180.0°
C12	C11	H111	H112	118.0°	120.1°
C11	C12	C13	H121	125.3°	120.1°
C11	C12	C13	H122	125.3°	120.0°
C11	C12	H121	H122	117.3°	120.1°
C11	C12	C13	C14	165.2°	180.0°
C11	C12	C13	H131	69.5°	59.9°
C11	C12	C13	H132	40.0°	60.0°
H111	C11	C12	C13	68.7°	60.1°
H111	C11	C12	H121	56.5°	179.9°
H111	C11	C12	H122	166.0°	59.9°
H112	C11	C12	C13	178.2°	60.1°
H112	C11	C12	H121	53.0°	60.0°
H112	C11	C12	H122	56.5°	180.0°
C13	C12	H121	H122	117.3°	119.9°
C12	C13	C14	H131	125.3°	120.1°
C12	C13	C14	H132	125.3°	120.0°
C12	C13	H131	H132	117.5°	120.0°
C12	C13	C14	F15	75.7°	59.9°
C12	C13	C14	F16	42.7°	60.0°
C12	C13	C14	P	162.8°	180.0°
H121	C12	C13	C14	40.0°	59.9°
H121	C12	C13	H131	165.2°	180.0°
H121	C12	C13	H132	85.3°	60.1°
H122	C12	C13	C14	69.5°	60.1°
H122	C12	C13	H131	55.7°	60.0°
H122	C12	C13	H132	165.2°	180.0°
C14	C13	H131	H132	117.5°	120.0°
C13	C14	F15	F16	119.0°	120.0°
C13	C14	F15	P	121.6°	120.1°
C13	C14	F16	P	121.1°	120.1°
C13	C14	P	O2P	49.3°	59.9°
C13	C14	P	O1P	71.5°	180.0°
C13	C14	P	O3P	169.6°	60.0°
H131	C13	C14	F15	159.0°	180.0°
H131	C13	C14	F16	82.5°	60.0°
H131	C13	C14	P	37.6°	59.9°
H132	C13	C14	F15	49.5°	60.1°
H132	C13	C14	F16	168.0°	180.0°
H132	C13	C14	P	71.9°	60.0°
F15	C14	F16	P	120.2°	120.0°
F15	C14	P	O2P	71.3°	180.0°
F15	C14	P	O1P	168.0°	59.9°
F15	C14	P	O3P	49.0°	60.1°
F16	C14	P	O2P	169.6°	60.1°
F16	C14	P	O1P	48.8°	60.0°
F16	C14	P	O3P	70.1°	180.0°
C14	P	O2P	O1P	120.6°	120.1°
C14	P	O2P	O3P	120.2°	120.0°
C14	P	O1P	O3P	119.2°	120.0°
C14	P	O2P	H2P	180.0°	179.9°
C14	P	O3P	H3P	180.0°	60.0°
O2P	P	O1P	O3P	119.4°	119.9°
O2P	P	O3P	H3P	58.9°	60.0°
O1P	P	O2P	H2P	59.4°	59.9°
O1P	P	O3P	H3P	60.7°	179.9°
O3P	P	O2P	H2P	59.8°	60.0°

Definition date:	2003-11-17
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1V48