PXG

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C2	doub	1.32Å	1.44Å	Aromatic
N1	C6	sing	1.32Å	1.40Å	Aromatic
C2	C2A	sing	1.51Å	1.57Å
C2	C3	sing	1.39Å	1.41Å	Aromatic
C2A	H2A1	sing	1.09Å	1.11Å
C2A	H2A2	sing	1.09Å	1.12Å
C2A	H2A3	sing	1.09Å	1.11Å
C3	O3	sing	1.36Å	1.31Å
C3	C4	doub	1.39Å	1.53Å	Aromatic
O3	HO3	sing	0.97Å	0.95Å
C5	C6	doub	1.38Å	1.42Å	Aromatic
C5	C5A	sing	1.51Å	1.56Å
C5	C4	sing	1.39Å	1.47Å	Aromatic
C6	H6	sing	1.08Å	1.10Å
C5A	OP4	sing	1.43Å	1.43Å
C5A	H5A1	sing	1.09Å	1.12Å
C5A	H5A2	sing	1.09Å	1.12Å
OP4	P	sing	1.61Å	1.62Å
P	OP1	sing	1.61Å	1.57Å
P	OP2	sing	1.61Å	1.51Å
P	OP3	doub	1.48Å	1.39Å
OP1	HOP1	sing	0.97Å	0.95Å
OP2	HOP2	sing	0.97Å	0.95Å
C4	C4A	sing	1.51Å	1.51Å
C4A	N9	sing	1.46Å	1.51Å
C4A	H4A1	sing	1.09Å	1.12Å
C4A	H4A2	sing	1.09Å	1.12Å
C7	C8	sing	1.48Å	1.47Å
C7	O2	sing	1.35Å	1.41Å
C7	O8	doub	1.21Å	1.24Å
C8	C9	doub	1.40Å	1.36Å	Aromatic
C8	C13	sing	1.40Å	1.49Å	Aromatic
O2	HO2	sing	0.97Å	0.95Å
C9	C10	sing	1.39Å	1.45Å	Aromatic
C9	H9	sing	1.08Å	1.10Å
C10	C11	doub	1.39Å	1.39Å	Aromatic
C10	N9	sing	1.40Å	1.43Å
C11	C12	sing	1.38Å	1.50Å	Aromatic
C11	H11	sing	1.08Å	1.10Å
C12	C13	doub	1.38Å	1.37Å	Aromatic
C12	H12	sing	1.08Å	1.10Å
C13	H13	sing	1.08Å	1.10Å
N9	HN9	sing	0.97Å	1.02Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	N1	C6	122.0°	121.8°
N1	C2	C2A	115.2°	119.7°
N1	C2	C3	120.1°	120.6°
N1	C6	C5	119.0°	120.9°
N1	C6	H6	119.9°	119.6°
C2A	C2	C3	124.5°	119.7°
C2	C2A	H2A1	115.2°	109.5°
C2	C2A	H2A2	110.1°	109.4°
C2	C2A	H2A3	110.1°	109.5°
C2	C3	O3	123.4°	120.5°
C2	C3	C4	120.2°	119.1°
H2A1	C2A	H2A2	110.1°	109.5°
H2A1	C2A	H2A3	110.2°	109.5°
H2A2	C2A	H2A3	100.1°	109.5°
O3	C3	C4	116.4°	120.5°
C3	O3	HO3	123.3°	106.8°
C3	C4	C5	115.1°	118.4°
C3	C4	C4A	123.7°	120.8°
C6	C5	C5A	117.9°	120.4°
C6	C5	C4	122.6°	119.2°
C5	C6	H6	121.1°	119.5°
C5A	C5	C4	118.8°	120.4°
C5	C5A	OP4	119.1°	109.5°
C5	C5A	H5A1	108.7°	109.5°
C5	C5A	H5A2	108.8°	109.5°
C5	C4	C4A	121.2°	120.8°
OP4	C5A	H5A1	108.8°	109.5°
OP4	C5A	H5A2	108.8°	109.4°
C5A	OP4	P	126.0°	106.8°
H5A1	C5A	H5A2	101.2°	109.4°
OP4	P	OP1	100.9°	109.5°
OP4	P	OP2	96.7°	109.5°
OP4	P	OP3	108.1°	109.5°
OP1	P	OP2	110.7°	109.4°
OP1	P	OP3	116.1°	109.5°
P	OP1	HOP1	101.0°	106.8°
OP2	P	OP3	120.3°	109.4°
P	OP2	HOP2	96.7°	106.8°
C4	C4A	N9	111.2°	109.5°
C4	C4A	H4A1	111.5°	109.5°
C4	C4A	H4A2	111.5°	109.6°
N9	C4A	H4A1	111.6°	109.4°
N9	C4A	H4A2	111.6°	109.4°
C4A	N9	C10	121.4°	120.0°
C4A	N9	HN9	107.9°	120.0°
H4A1	C4A	H4A2	98.8°	109.5°
C8	C7	O2	114.7°	120.0°
C8	C7	O8	126.1°	120.0°
C7	C8	C9	118.7°	120.1°
C7	C8	C13	121.8°	120.1°
O2	C7	O8	119.3°	120.0°
C7	O2	HO2	114.6°	120.0°
C9	C8	C13	119.4°	119.8°
C8	C9	C10	122.9°	119.8°
C8	C9	H9	115.3°	120.2°
C8	C13	C12	118.0°	120.0°
C8	C13	H13	125.3°	120.0°
C10	C9	H9	121.9°	120.1°
C9	C10	C11	119.3°	120.0°
C9	C10	N9	126.2°	120.0°
C11	C10	N9	114.4°	120.0°
C10	C11	C12	118.0°	120.3°
C10	C11	H11	117.6°	119.9°
C10	N9	HN9	108.0°	120.0°
C12	C11	H11	124.5°	119.8°
C11	C12	C13	122.4°	120.2°
C11	C12	H12	123.6°	119.9°
C13	C12	H12	114.1°	119.9°
C12	C13	H13	116.7°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C2	C2A	C3	175.5°	179.7°
N1	C2	C2A	H2A1	180.0°	90.0°
N1	C2	C2A	H2A2	54.7°	150.0°
N1	C2	C2A	H2A3	54.7°	30.0°
N1	C2	C3	O3	179.2°	180.0°
N1	C2	C3	C4	0.1°	0.6°
C2	N1	C6	C5	10.5°	0.0°
C2	N1	C6	H6	169.5°	180.0°
C6	N1	C2	C2A	179.6°	180.0°
C6	N1	C2	C3	4.8°	0.3°
N1	C6	C5	H6	180.0°	180.0°
N1	C6	C5	C5A	177.8°	180.0°
N1	C6	C5	C4	11.9°	0.0°
C2	C2A	H2A1	H2A2	125.2°	120.0°
C2	C2A	H2A1	H2A3	125.3°	120.0°
C2	C2A	H2A2	H2A3	115.9°	120.0°
C2A	C2	C3	O3	5.5°	0.3°
C2A	C2	C3	C4	175.3°	179.7°
C3	C2	C2A	H2A1	4.5°	90.3°
C3	C2	C2A	H2A2	120.7°	29.7°
C3	C2	C2A	H2A3	129.9°	149.7°
C2	C3	O3	C4	179.2°	179.4°
C2	C3	O3	HO3	180.0°	90.6°
C2	C3	C4	C5	1.2°	0.5°
C2	C3	C4	C4A	179.3°	179.7°
H2A1	C2A	H2A2	H2A3	116.0°	120.0°
O3	C3	C4	C5	179.6°	180.0°
O3	C3	C4	C4A	0.1°	0.2°
C4	C3	O3	HO3	0.9°	90.0°
C3	C4	C5	C6	7.2°	0.3°
C3	C4	C5	C5A	177.4°	179.7°
C3	C4	C5	C4A	179.5°	179.8°
C3	C4	C4A	N9	10.6°	89.7°
C3	C4	C4A	H4A1	114.7°	30.2°
C3	C4	C4A	H4A2	135.8°	150.3°
C6	C5	C5A	C4	170.7°	179.9°
C6	C5	C5A	OP4	118.4°	0.0°
C6	C5	C5A	H5A1	7.0°	120.1°
C6	C5	C5A	H5A2	116.4°	120.0°
C6	C5	C4	C4A	173.3°	180.0°
C5A	C5	C6	H6	2.1°	0.0°
C5	C5A	OP4	H5A1	125.3°	120.1°
C5	C5A	OP4	H5A2	125.3°	120.0°
C5	C5A	H5A1	H5A2	114.4°	120.0°
C5	C5A	OP4	P	148.2°	179.9°
C5A	C5	C4	C4A	3.1°	0.1°
C4	C5	C6	H6	168.2°	180.0°
C4	C5	C5A	OP4	52.3°	180.0°
C4	C5	C5A	H5A1	177.7°	59.9°
C4	C5	C5A	H5A2	73.0°	60.0°
C5	C4	C4A	N9	168.9°	90.0°
C5	C4	C4A	H4A1	65.8°	150.0°
C5	C4	C4A	H4A2	43.6°	30.0°
OP4	C5A	H5A1	H5A2	114.5°	119.9°
C5A	OP4	P	OP1	43.1°	179.9°
C5A	OP4	P	OP2	155.8°	60.0°
C5A	OP4	P	OP3	79.2°	60.0°
H5A1	C5A	OP4	P	86.5°	59.9°
H5A2	C5A	OP4	P	22.9°	60.0°
OP4	P	OP1	OP2	101.6°	120.0°
OP4	P	OP1	OP3	116.6°	120.1°
OP4	P	OP2	OP3	115.6°	120.0°
OP4	P	OP1	HOP1	180.0°	180.0°
OP4	P	OP2	HOP2	180.0°	60.0°
OP1	P	OP2	OP3	140.0°	120.0°
OP1	P	OP2	HOP2	75.6°	60.0°
OP2	P	OP1	HOP1	78.4°	60.0°
OP3	P	OP1	HOP1	63.4°	59.9°
OP3	P	OP2	HOP2	64.5°	180.0°
C4	C4A	N9	H4A1	125.3°	120.0°
C4	C4A	N9	H4A2	125.2°	120.1°
C4	C4A	H4A1	H4A2	117.4°	120.1°
C4	C4A	N9	C10	149.7°	180.0°
C4	C4A	N9	HN9	85.1°	0.0°
N9	C4A	H4A1	H4A2	117.5°	119.9°
C4A	N9	C10	C9	161.3°	179.7°
C4A	N9	C10	C11	17.5°	0.0°
C4A	N9	C10	HN9	125.2°	180.0°
H4A1	C4A	N9	C10	85.1°	60.0°
H4A1	C4A	N9	HN9	40.2°	120.0°
H4A2	C4A	N9	C10	24.4°	59.9°
H4A2	C4A	N9	HN9	149.7°	120.0°
C8	C7	O2	O8	179.1°	180.0°
C7	C8	C9	C13	178.5°	179.7°
C8	C7	O2	HO2	180.0°	180.0°
C7	C8	C9	C10	179.3°	179.8°
C7	C8	C9	H9	0.7°	0.2°
C7	C8	C13	C12	179.3°	180.0°
C7	C8	C13	H13	0.6°	0.1°
O2	C7	C8	C9	0.5°	179.7°
O2	C7	C8	C13	179.0°	0.0°
O8	C7	C8	C9	179.6°	0.3°
O8	C7	C8	C13	1.9°	180.0°
O8	C7	O2	HO2	0.8°	0.0°
C8	C9	C10	H9	180.0°	179.6°
C8	C9	C10	C11	0.4°	0.5°
C8	C9	C10	N9	178.3°	179.7°
C9	C8	C13	C12	2.2°	0.3°
C9	C8	C13	H13	177.8°	179.8°
C13	C8	C9	C10	0.8°	0.5°
C13	C8	C9	H9	179.3°	179.9°
C8	C13	C12	C11	3.2°	0.0°
C8	C13	C12	H13	180.0°	179.9°
C8	C13	C12	H12	176.7°	179.9°
C9	C10	C11	N9	178.9°	179.7°
C9	C10	C11	C12	1.4°	0.3°
C9	C10	C11	H11	178.6°	179.7°
C9	C10	N9	HN9	73.4°	0.3°
H9	C9	C10	C11	179.6°	179.9°
H9	C9	C10	N9	1.6°	0.2°
C10	C11	C12	H11	180.0°	180.0°
C10	C11	C12	C13	2.9°	0.0°
C10	C11	C12	H12	177.0°	179.9°
C11	C10	N9	HN9	107.7°	180.0°
N9	C10	C11	C12	177.5°	180.0°
N9	C10	C11	H11	2.4°	0.0°
C11	C12	C13	H12	180.0°	180.0°
C11	C12	C13	H13	176.8°	180.0°
H11	C11	C12	C13	177.1°	180.0°
H11	C11	C12	H12	2.9°	0.0°
H12	C12	C13	H13	3.3°	0.0°

Definition date:	1999-10-07
Last modified:	2011-06-04
Release status:	REL
Processing site:	PDBJ
Derived from:	1B9I